Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/250099/Gau-17589.inp" -scrdir="/scratch/webmo-13362/250099/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17590. 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 4-Apr-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; -------------------------------- C17H18O2 S,S hydrobenzoin acetal -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 1 B4 2 A3 3 D2 0 C 4 B5 5 A4 1 D3 0 H 6 B6 4 A5 5 D4 0 H 6 B7 4 A6 5 D5 0 H 6 B8 4 A7 5 D6 0 C 4 B9 5 A8 1 D7 0 H 10 B10 4 A9 5 D8 0 H 10 B11 4 A10 5 D9 0 H 10 B12 4 A11 5 D10 0 H 2 B13 1 A12 5 D11 0 C 2 B14 1 A13 5 D12 0 C 15 B15 2 A14 1 D13 0 C 16 B16 15 A15 2 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 2 A18 1 D17 0 H 20 B20 15 A19 2 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 2 D22 0 H 1 B25 2 A24 3 D23 0 C 1 B26 2 A25 3 D24 0 C 27 B27 1 A26 2 D25 0 C 28 B28 27 A27 1 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 H 32 B32 31 A31 30 D30 0 H 31 B33 30 A32 29 D31 0 H 30 B34 29 A33 28 D32 0 H 29 B35 28 A34 27 D33 0 H 28 B36 27 A35 1 D34 0 Variables: B1 1.52838 B2 1.41087 B3 1.42552 B4 1.41382 B5 1.53905 B6 1.11403 B7 1.11412 B8 1.11447 B9 1.53708 B10 1.11429 B11 1.11383 B12 1.1136 B13 1.11725 B14 1.51338 B15 1.34482 B16 1.34304 B17 1.34095 B18 1.34128 B19 1.34702 B20 1.10318 B21 1.10425 B22 1.10476 B23 1.10372 B24 1.10211 B25 1.11724 B26 1.51363 B27 1.34554 B28 1.34219 B29 1.34146 B30 1.34037 B31 1.34233 B32 1.10379 B33 1.10376 B34 1.10334 B35 1.10423 B36 1.10336 A1 100.71584 A2 106.12591 A3 101.04241 A4 109.67596 A5 110.73683 A6 111.21958 A7 111.54806 A8 109.71742 A9 111.24914 A10 111.0483 A11 111.06804 A12 109.34715 A13 116.66338 A14 121.83481 A15 121.06423 A16 120.16433 A17 119.48298 A18 120.09829 A19 120.39277 A20 120.22556 A21 120.26414 A22 120.09112 A23 120.50763 A24 111.87166 A25 113.36548 A26 121.13317 A27 120.87324 A28 120.08554 A29 119.65964 A30 119.93582 A31 118.86461 A32 119.98723 A33 120.14389 A34 119.98822 A35 120.1823 D1 36.68623 D2 -42.25081 D3 -129.57894 D4 177.86732 D5 -62.25813 D6 57.88817 D7 108.099 D8 -56.33915 D9 63.56073 D10 -176.38941 D11 70.31979 D12 -164.56309 D13 46.06549 D14 -179.05102 D15 -0.77534 D16 0.12447 D17 -133.84 D18 -0.40617 D19 179.88847 D20 -179.82551 D21 -179.98259 D22 0.77813 D23 70.14476 D24 -163.81743 D25 66.99002 D26 -179.14633 D27 -0.38347 D28 0.38092 D29 0.13284 D30 179.17961 D31 179.80505 D32 -179.74727 D33 179.59012 D34 0.47253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5284 estimate D2E/DX2 ! ! R2 R(1,5) 1.4138 estimate D2E/DX2 ! ! R3 R(1,26) 1.1172 estimate D2E/DX2 ! ! R4 R(1,27) 1.5136 estimate D2E/DX2 ! ! R5 R(2,3) 1.4109 estimate D2E/DX2 ! ! R6 R(2,14) 1.1173 estimate D2E/DX2 ! ! R7 R(2,15) 1.5134 estimate D2E/DX2 ! ! R8 R(3,4) 1.4255 estimate D2E/DX2 ! ! R9 R(4,5) 1.4267 estimate D2E/DX2 ! ! R10 R(4,6) 1.5391 estimate D2E/DX2 ! ! R11 R(4,10) 1.5371 estimate D2E/DX2 ! ! R12 R(6,7) 1.114 estimate D2E/DX2 ! ! R13 R(6,8) 1.1141 estimate D2E/DX2 ! ! R14 R(6,9) 1.1145 estimate D2E/DX2 ! ! R15 R(10,11) 1.1143 estimate D2E/DX2 ! ! R16 R(10,12) 1.1138 estimate D2E/DX2 ! ! R17 R(10,13) 1.1136 estimate D2E/DX2 ! ! R18 R(15,16) 1.3448 estimate D2E/DX2 ! ! R19 R(15,20) 1.347 estimate D2E/DX2 ! ! R20 R(16,17) 1.343 estimate D2E/DX2 ! ! R21 R(16,25) 1.1021 estimate D2E/DX2 ! ! R22 R(17,18) 1.3409 estimate D2E/DX2 ! ! R23 R(17,24) 1.1037 estimate D2E/DX2 ! ! R24 R(18,19) 1.3413 estimate D2E/DX2 ! ! R25 R(18,23) 1.1048 estimate D2E/DX2 ! ! R26 R(19,20) 1.3421 estimate D2E/DX2 ! ! R27 R(19,22) 1.1042 estimate D2E/DX2 ! ! R28 R(20,21) 1.1032 estimate D2E/DX2 ! ! R29 R(27,28) 1.3455 estimate D2E/DX2 ! ! R30 R(27,32) 1.3452 estimate D2E/DX2 ! ! R31 R(28,29) 1.3422 estimate D2E/DX2 ! ! R32 R(28,37) 1.1034 estimate D2E/DX2 ! ! R33 R(29,30) 1.3415 estimate D2E/DX2 ! ! R34 R(29,36) 1.1042 estimate D2E/DX2 ! ! R35 R(30,31) 1.3404 estimate D2E/DX2 ! ! R36 R(30,35) 1.1033 estimate D2E/DX2 ! ! R37 R(31,32) 1.3423 estimate D2E/DX2 ! ! R38 R(31,34) 1.1038 estimate D2E/DX2 ! ! R39 R(32,33) 1.1038 estimate D2E/DX2 ! ! A1 A(2,1,5) 101.0424 estimate D2E/DX2 ! ! A2 A(2,1,26) 111.8717 estimate D2E/DX2 ! ! A3 A(2,1,27) 113.3655 estimate D2E/DX2 ! ! A4 A(5,1,26) 106.0023 estimate D2E/DX2 ! ! A5 A(5,1,27) 113.3097 estimate D2E/DX2 ! ! A6 A(26,1,27) 110.6988 estimate D2E/DX2 ! ! A7 A(1,2,3) 100.7158 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.3471 estimate D2E/DX2 ! ! A9 A(1,2,15) 116.6634 estimate D2E/DX2 ! ! A10 A(3,2,14) 107.1115 estimate D2E/DX2 ! ! A11 A(3,2,15) 112.7009 estimate D2E/DX2 ! ! A12 A(14,2,15) 109.6565 estimate D2E/DX2 ! ! A13 A(2,3,4) 106.1259 estimate D2E/DX2 ! ! A14 A(3,4,5) 106.8885 estimate D2E/DX2 ! ! A15 A(3,4,6) 109.887 estimate D2E/DX2 ! ! A16 A(3,4,10) 109.456 estimate D2E/DX2 ! ! A17 A(5,4,6) 109.676 estimate D2E/DX2 ! ! A18 A(5,4,10) 109.7174 estimate D2E/DX2 ! ! A19 A(6,4,10) 111.1213 estimate D2E/DX2 ! ! A20 A(1,5,4) 106.8598 estimate D2E/DX2 ! ! A21 A(4,6,7) 110.7368 estimate D2E/DX2 ! ! A22 A(4,6,8) 111.2196 estimate D2E/DX2 ! ! A23 A(4,6,9) 111.5481 estimate D2E/DX2 ! ! A24 A(7,6,8) 107.8241 estimate D2E/DX2 ! ! A25 A(7,6,9) 107.7345 estimate D2E/DX2 ! ! A26 A(8,6,9) 107.6081 estimate D2E/DX2 ! ! A27 A(4,10,11) 111.2491 estimate D2E/DX2 ! ! A28 A(4,10,12) 111.0483 estimate D2E/DX2 ! ! A29 A(4,10,13) 111.068 estimate D2E/DX2 ! ! A30 A(11,10,12) 107.6638 estimate D2E/DX2 ! ! A31 A(11,10,13) 107.7722 estimate D2E/DX2 ! ! A32 A(12,10,13) 107.8782 estimate D2E/DX2 ! ! A33 A(2,15,16) 121.8348 estimate D2E/DX2 ! ! A34 A(2,15,20) 120.0983 estimate D2E/DX2 ! ! A35 A(16,15,20) 118.0668 estimate D2E/DX2 ! ! A36 A(15,16,17) 121.0642 estimate D2E/DX2 ! ! A37 A(15,16,25) 120.5076 estimate D2E/DX2 ! ! A38 A(17,16,25) 118.4279 estimate D2E/DX2 ! ! A39 A(16,17,18) 120.1643 estimate D2E/DX2 ! ! A40 A(16,17,24) 119.7445 estimate D2E/DX2 ! ! A41 A(18,17,24) 120.0911 estimate D2E/DX2 ! ! A42 A(17,18,19) 119.483 estimate D2E/DX2 ! ! A43 A(17,18,23) 120.2524 estimate D2E/DX2 ! ! A44 A(19,18,23) 120.2641 estimate D2E/DX2 ! ! A45 A(18,19,20) 119.982 estimate D2E/DX2 ! ! A46 A(18,19,22) 119.7921 estimate D2E/DX2 ! ! A47 A(20,19,22) 120.2256 estimate D2E/DX2 ! ! A48 A(15,20,19) 121.2335 estimate D2E/DX2 ! ! A49 A(15,20,21) 120.3928 estimate D2E/DX2 ! ! A50 A(19,20,21) 118.3738 estimate D2E/DX2 ! ! A51 A(1,27,28) 121.1332 estimate D2E/DX2 ! ! A52 A(1,27,32) 120.4698 estimate D2E/DX2 ! ! A53 A(28,27,32) 118.3897 estimate D2E/DX2 ! ! A54 A(27,28,29) 120.8732 estimate D2E/DX2 ! ! A55 A(27,28,37) 120.1823 estimate D2E/DX2 ! ! A56 A(29,28,37) 118.9434 estimate D2E/DX2 ! ! A57 A(28,29,30) 120.0855 estimate D2E/DX2 ! ! A58 A(28,29,36) 119.9882 estimate D2E/DX2 ! ! A59 A(30,29,36) 119.9262 estimate D2E/DX2 ! ! A60 A(29,30,31) 119.6596 estimate D2E/DX2 ! ! A61 A(29,30,35) 120.1439 estimate D2E/DX2 ! ! A62 A(31,30,35) 120.1964 estimate D2E/DX2 ! ! A63 A(30,31,32) 119.9358 estimate D2E/DX2 ! ! A64 A(30,31,34) 119.9872 estimate D2E/DX2 ! ! A65 A(32,31,34) 120.0761 estimate D2E/DX2 ! ! A66 A(27,32,31) 121.0518 estimate D2E/DX2 ! ! A67 A(27,32,33) 120.0834 estimate D2E/DX2 ! ! A68 A(31,32,33) 118.8646 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -42.2508 estimate D2E/DX2 ! ! D2 D(5,1,2,14) 70.3198 estimate D2E/DX2 ! ! D3 D(5,1,2,15) -164.5631 estimate D2E/DX2 ! ! D4 D(26,1,2,3) 70.1448 estimate D2E/DX2 ! ! D5 D(26,1,2,14) -177.2846 estimate D2E/DX2 ! ! D6 D(26,1,2,15) -52.1675 estimate D2E/DX2 ! ! D7 D(27,1,2,3) -163.8174 estimate D2E/DX2 ! ! D8 D(27,1,2,14) -51.2468 estimate D2E/DX2 ! ! D9 D(27,1,2,15) 73.8703 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 32.0901 estimate D2E/DX2 ! ! D11 D(26,1,5,4) -84.7064 estimate D2E/DX2 ! ! D12 D(27,1,5,4) 153.6959 estimate D2E/DX2 ! ! D13 D(2,1,27,28) 66.99 estimate D2E/DX2 ! ! D14 D(2,1,27,32) -112.0067 estimate D2E/DX2 ! ! D15 D(5,1,27,28) -47.4245 estimate D2E/DX2 ! ! D16 D(5,1,27,32) 133.5788 estimate D2E/DX2 ! ! D17 D(26,1,27,28) -166.3512 estimate D2E/DX2 ! ! D18 D(26,1,27,32) 14.652 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 36.6862 estimate D2E/DX2 ! ! D20 D(14,2,3,4) -77.5843 estimate D2E/DX2 ! ! D21 D(15,2,3,4) 161.7318 estimate D2E/DX2 ! ! D22 D(1,2,15,16) 46.0655 estimate D2E/DX2 ! ! D23 D(1,2,15,20) -133.84 estimate D2E/DX2 ! ! D24 D(3,2,15,16) -69.7579 estimate D2E/DX2 ! ! D25 D(3,2,15,20) 110.3366 estimate D2E/DX2 ! ! D26 D(14,2,15,16) 171.0264 estimate D2E/DX2 ! ! D27 D(14,2,15,20) -8.8791 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -18.0075 estimate D2E/DX2 ! ! D29 D(2,3,4,6) 100.9405 estimate D2E/DX2 ! ! D30 D(2,3,4,10) -136.7706 estimate D2E/DX2 ! ! D31 D(3,4,5,1) -10.4941 estimate D2E/DX2 ! ! D32 D(6,4,5,1) -129.5789 estimate D2E/DX2 ! ! D33 D(10,4,5,1) 108.099 estimate D2E/DX2 ! ! D34 D(3,4,6,7) 60.6453 estimate D2E/DX2 ! ! D35 D(3,4,6,8) -179.4801 estimate D2E/DX2 ! ! D36 D(3,4,6,9) -59.3338 estimate D2E/DX2 ! ! D37 D(5,4,6,7) 177.8673 estimate D2E/DX2 ! ! D38 D(5,4,6,8) -62.2581 estimate D2E/DX2 ! ! D39 D(5,4,6,9) 57.8882 estimate D2E/DX2 ! ! D40 D(10,4,6,7) -60.6502 estimate D2E/DX2 ! ! D41 D(10,4,6,8) 59.2243 estimate D2E/DX2 ! ! D42 D(10,4,6,9) 179.3706 estimate D2E/DX2 ! ! D43 D(3,4,10,11) 60.6548 estimate D2E/DX2 ! ! D44 D(3,4,10,12) -179.4453 estimate D2E/DX2 ! ! D45 D(3,4,10,13) -59.3954 estimate D2E/DX2 ! ! D46 D(5,4,10,11) -56.3392 estimate D2E/DX2 ! ! D47 D(5,4,10,12) 63.5607 estimate D2E/DX2 ! ! D48 D(5,4,10,13) -176.3894 estimate D2E/DX2 ! ! D49 D(6,4,10,11) -177.7974 estimate D2E/DX2 ! ! D50 D(6,4,10,12) -57.8975 estimate D2E/DX2 ! ! D51 D(6,4,10,13) 62.1524 estimate D2E/DX2 ! ! D52 D(2,15,16,17) -179.051 estimate D2E/DX2 ! ! D53 D(2,15,16,25) 0.7781 estimate D2E/DX2 ! ! D54 D(20,15,16,17) 0.8563 estimate D2E/DX2 ! ! D55 D(20,15,16,25) -179.3145 estimate D2E/DX2 ! ! D56 D(2,15,20,19) 179.5996 estimate D2E/DX2 ! ! D57 D(2,15,20,21) -0.4062 estimate D2E/DX2 ! ! D58 D(16,15,20,19) -0.3094 estimate D2E/DX2 ! ! D59 D(16,15,20,21) 179.6848 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -0.7753 estimate D2E/DX2 ! ! D61 D(15,16,17,24) 179.3314 estimate D2E/DX2 ! ! D62 D(25,16,17,18) 179.392 estimate D2E/DX2 ! ! D63 D(25,16,17,24) -0.5013 estimate D2E/DX2 ! ! D64 D(16,17,18,19) 0.1245 estimate D2E/DX2 ! ! D65 D(16,17,18,23) -179.6349 estimate D2E/DX2 ! ! D66 D(24,17,18,19) -179.9826 estimate D2E/DX2 ! ! D67 D(24,17,18,23) 0.258 estimate D2E/DX2 ! ! D68 D(17,18,19,20) 0.4152 estimate D2E/DX2 ! ! D69 D(17,18,19,22) -179.7944 estimate D2E/DX2 ! ! D70 D(23,18,19,20) -179.8255 estimate D2E/DX2 ! ! D71 D(23,18,19,22) -0.035 estimate D2E/DX2 ! ! D72 D(18,19,20,15) -0.322 estimate D2E/DX2 ! ! D73 D(18,19,20,21) 179.6837 estimate D2E/DX2 ! ! D74 D(22,19,20,15) 179.8885 estimate D2E/DX2 ! ! D75 D(22,19,20,21) -0.1058 estimate D2E/DX2 ! ! D76 D(1,27,28,29) -179.1463 estimate D2E/DX2 ! ! D77 D(1,27,28,37) 0.4725 estimate D2E/DX2 ! ! D78 D(32,27,28,29) -0.1293 estimate D2E/DX2 ! ! D79 D(32,27,28,37) 179.4896 estimate D2E/DX2 ! ! D80 D(1,27,32,31) 179.6741 estimate D2E/DX2 ! ! D81 D(1,27,32,33) -0.1617 estimate D2E/DX2 ! ! D82 D(28,27,32,31) 0.6503 estimate D2E/DX2 ! ! D83 D(28,27,32,33) -179.1855 estimate D2E/DX2 ! ! D84 D(27,28,29,30) -0.3835 estimate D2E/DX2 ! ! D85 D(27,28,29,36) 179.5901 estimate D2E/DX2 ! ! D86 D(37,28,29,30) 179.993 estimate D2E/DX2 ! ! D87 D(37,28,29,36) -0.0334 estimate D2E/DX2 ! ! D88 D(28,29,30,31) 0.3809 estimate D2E/DX2 ! ! D89 D(28,29,30,35) -179.7473 estimate D2E/DX2 ! ! D90 D(36,29,30,31) -179.5927 estimate D2E/DX2 ! ! D91 D(36,29,30,35) 0.2791 estimate D2E/DX2 ! ! D92 D(29,30,31,32) 0.1328 estimate D2E/DX2 ! ! D93 D(29,30,31,34) 179.8051 estimate D2E/DX2 ! ! D94 D(35,30,31,32) -179.7389 estimate D2E/DX2 ! ! D95 D(35,30,31,34) -0.0667 estimate D2E/DX2 ! ! D96 D(30,31,32,27) -0.6581 estimate D2E/DX2 ! ! D97 D(30,31,32,33) 179.1796 estimate D2E/DX2 ! ! D98 D(34,31,32,27) 179.67 estimate D2E/DX2 ! ! D99 D(34,31,32,33) -0.4923 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 216 maximum allowed number of steps= 222. 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 1.528375 3 8 0 1.386262 0.000000 1.790709 4 6 0 1.979488 0.818144 0.785304 5 8 0 1.027147 0.933021 -0.270797 6 6 0 2.287399 2.212534 1.359364 7 1 0 3.001043 2.139431 2.211671 8 1 0 2.743959 2.874326 0.588096 9 1 0 1.364737 2.714950 1.731288 10 6 0 3.255832 0.140718 0.261235 11 1 0 3.029534 -0.852352 -0.190700 12 1 0 3.747274 0.763683 -0.520437 13 1 0 3.990399 -0.019154 1.082789 14 1 0 -0.404609 0.973419 1.898511 15 6 0 -0.722928 -1.143016 2.207502 16 6 0 -0.556571 -2.419213 1.817401 17 6 0 -1.220422 -3.419869 2.418860 18 6 0 -2.054318 -3.159516 3.436196 19 6 0 -2.221222 -1.893133 3.845418 20 6 0 -1.562397 -0.897755 3.232007 21 1 0 -1.723452 0.134328 3.586791 22 1 0 -2.904070 -1.673306 4.684919 23 1 0 -2.596530 -3.982177 3.935924 24 1 0 -1.075761 -4.458224 2.073760 25 1 0 0.129196 -2.666755 0.990907 26 1 0 0.352150 -0.975185 -0.416203 27 6 0 -1.334449 0.387253 -0.600298 28 6 0 -1.823804 1.633103 -0.462917 29 6 0 -3.015535 1.966182 -0.982833 30 6 0 -3.733462 1.055229 -1.656825 31 6 0 -3.257856 -0.189590 -1.801100 32 6 0 -2.069934 -0.518597 -1.269647 33 1 0 -1.701483 -1.552393 -1.387370 34 1 0 -3.845525 -0.944297 -2.351863 35 1 0 -4.711344 1.329146 -2.088198 36 1 0 -3.406210 2.991121 -0.855539 37 1 0 -1.249117 2.397214 0.087793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528375 0.000000 3 O 2.264589 1.410866 0.000000 4 C 2.281323 2.267132 1.425523 0.000000 5 O 1.413821 2.272131 2.291135 1.426710 0.000000 6 C 3.460545 3.186858 2.427635 1.539051 2.425452 7 H 4.298245 3.748375 2.713281 2.196337 3.393279 8 H 4.017078 4.083526 3.398731 2.202542 2.730166 9 H 3.497259 3.045429 2.715686 2.206961 2.701404 10 C 3.269325 3.496553 2.419583 1.537077 2.424425 11 H 3.152926 3.586056 2.711609 2.201304 2.683938 12 H 3.859551 4.338538 3.391016 2.198407 2.736803 13 H 4.134741 4.015246 2.698712 2.198483 3.394068 14 H 2.171542 1.117253 2.041173 2.635766 2.599510 15 C 2.588856 1.513382 2.434930 3.629304 3.676228 16 C 3.076575 2.499180 3.102887 4.239965 4.255139 17 C 4.363005 3.738703 4.345674 5.555960 5.588691 18 C 5.100020 4.224043 4.952551 6.254646 6.323454 19 C 4.827527 3.726455 4.562864 5.861850 5.956699 20 C 3.700394 2.479800 3.402631 4.634179 4.725157 21 H 3.981633 2.688012 3.593644 4.693368 4.804653 22 H 5.760386 4.604058 5.439059 6.727813 6.841530 23 H 6.171807 5.328790 6.026800 7.342305 7.415303 24 H 5.033240 4.618492 5.100729 6.231752 6.243772 25 H 2.847837 2.723444 3.054748 3.950998 3.918750 26 H 1.117238 2.203719 2.625040 2.703308 2.029288 27 C 1.513631 2.542041 3.642685 3.617699 2.446133 28 C 2.491502 3.155714 4.248574 4.085003 2.941929 29 C 3.731660 4.389247 5.561855 5.421675 4.232930 30 C 4.218687 5.019736 6.261835 6.217556 4.959779 31 C 3.727403 4.662078 5.874084 5.927460 4.686505 32 C 2.483057 3.518877 4.645429 4.733658 3.563257 33 H 2.688822 3.715715 4.695134 4.887690 3.856091 34 H 4.605543 5.544007 6.739748 6.846810 5.621218 35 H 5.322026 6.086295 7.348017 7.299683 6.032424 36 H 4.613136 5.121730 6.238367 6.034894 4.922637 37 H 2.704558 3.063039 3.948643 3.661130 2.730169 6 7 8 9 10 6 C 0.000000 7 H 1.114028 0.000000 8 H 1.114123 1.800600 0.000000 9 H 1.114475 1.799858 1.798484 0.000000 10 C 2.536961 2.804277 2.800261 3.516243 0.000000 11 H 3.513829 3.837052 3.817880 4.380780 1.114291 12 H 2.786406 3.148644 2.586561 3.814996 1.113828 13 H 2.820839 2.629199 3.189131 3.845774 1.113597 14 H 3.012141 3.613326 3.904371 2.488268 4.095472 15 C 4.587060 4.964115 5.548046 4.412372 4.611557 16 C 5.454452 5.795973 6.358164 5.482561 4.848641 17 C 6.719472 6.983517 7.660607 6.692668 6.113099 18 C 7.212673 7.425293 8.218417 7.007567 7.012105 19 C 6.585182 6.797261 7.615237 6.209917 6.854271 20 C 5.291655 5.575892 6.305836 4.885889 5.754932 21 H 5.036596 5.313403 6.038007 4.431638 5.987707 22 H 7.287690 7.451462 8.328574 6.797311 7.797696 23 H 8.298547 8.472306 9.313454 8.087248 8.046847 24 H 7.504680 7.756830 8.400223 7.584705 6.572535 25 H 5.347997 5.730375 6.140263 5.571129 4.264995 26 H 4.130300 4.860369 4.641993 4.387955 3.183634 27 C 4.504410 5.456537 4.922522 4.259117 4.676933 28 C 4.534141 5.539760 4.848683 4.018921 5.343623 29 C 5.802386 6.814256 6.038569 5.207100 6.649065 30 C 6.832827 7.841831 7.092656 6.342367 7.305170 31 C 6.819720 7.791052 7.149659 6.502498 6.840355 32 C 5.775562 6.700708 6.175492 5.590921 5.580508 33 H 6.134362 6.978282 6.577253 6.110479 5.491766 34 H 7.832723 8.786964 8.163734 7.563667 7.644267 35 H 7.851653 8.867150 8.070419 7.309424 8.390953 36 H 6.158666 7.154442 6.318410 5.434140 7.331765 37 H 3.762704 4.758274 4.052480 3.103912 5.041470 11 12 13 14 15 11 H 0.000000 12 H 1.798736 0.000000 13 H 1.799793 1.800632 0.000000 14 H 4.414927 4.809723 4.578941 0.000000 15 C 4.462827 5.573138 4.974284 2.162429 0.000000 16 C 4.398599 5.841182 5.193735 3.397002 1.344817 17 C 5.609284 7.128786 6.364166 4.498588 2.340135 18 C 6.657546 8.043936 7.206872 4.708202 2.710822 19 C 6.704021 7.857628 7.051819 3.912499 2.343145 20 C 5.727374 6.710725 6.018690 2.572932 1.347023 21 H 6.150923 6.869808 6.240327 2.300807 2.129576 22 H 7.723553 8.790622 7.952689 4.584379 3.343080 23 H 7.647053 9.089896 8.199608 5.789085 3.815582 24 H 5.914688 7.567024 6.808329 5.475756 3.336613 25 H 3.619422 5.209853 4.682641 3.789401 2.127910 26 H 2.689669 3.815939 4.049423 3.118917 2.840385 27 C 4.555078 5.096273 5.599282 2.729879 3.255676 28 C 5.459531 5.638805 6.238920 2.832956 4.006233 29 C 6.716730 6.884432 7.569113 4.013061 5.010130 30 C 7.178196 7.572172 8.265459 4.871177 5.369229 31 C 6.524102 7.184753 7.802760 4.814637 4.837744 32 C 5.223034 6.003788 6.520048 3.877711 3.780858 33 H 4.929969 5.983706 6.391403 4.342651 3.748101 34 H 7.207324 7.995119 8.605489 5.795103 5.529730 35 H 8.263209 8.621244 9.359135 5.879486 6.361767 36 H 7.525496 7.499741 8.217584 4.545934 5.802871 37 H 5.379971 5.291719 5.855030 2.453382 4.159720 16 17 18 19 20 16 C 0.000000 17 C 1.343042 0.000000 18 C 2.326325 1.340947 0.000000 19 C 2.675944 2.316806 1.341285 0.000000 20 C 2.308166 2.671931 2.323627 1.342051 0.000000 21 H 3.318573 3.774840 3.313843 2.103630 1.103180 22 H 3.780183 3.319665 2.119011 1.104250 2.124269 23 H 3.330530 2.123994 1.104760 2.124419 3.328452 24 H 2.119633 1.103722 2.121426 3.321227 3.775618 25 H 1.102110 2.104209 3.315114 3.777722 3.318641 26 H 2.810691 4.060425 5.040176 5.062241 4.120792 27 C 3.785052 4.860298 5.421353 5.074536 4.048428 28 C 4.819440 5.848182 6.182671 5.581579 4.486205 29 C 5.754955 6.618421 6.835535 6.231954 5.298926 30 C 5.851037 6.553860 6.820737 6.422957 5.694589 31 C 5.036041 5.691564 6.139889 5.988308 5.358007 32 C 3.928418 4.769080 5.396262 5.298690 4.546013 33 H 3.511803 4.266880 5.096481 5.269563 4.667605 34 H 5.511385 5.981591 6.451143 6.476491 6.032781 35 H 6.823931 7.419788 7.597815 7.196636 6.571113 36 H 6.673588 7.523308 7.620823 6.881797 5.935574 37 H 5.164217 6.266829 6.537384 5.785482 4.565199 21 22 23 24 25 21 H 0.000000 22 H 2.422248 0.000000 23 H 4.222532 2.446724 0.000000 24 H 4.878556 4.232805 2.450922 0.000000 25 H 4.244642 4.881943 4.222919 2.415337 0.000000 26 H 4.643609 6.091945 6.056215 4.513359 2.211579 27 C 4.212720 5.885842 6.423557 5.540412 3.741813 28 C 4.319321 6.212852 7.174837 6.640676 4.941315 29 C 5.089856 6.736595 7.729988 7.374177 5.937094 30 C 5.690668 6.953453 7.612288 7.167901 5.981954 31 C 5.611478 6.662959 6.909017 6.164197 5.040215 32 C 4.912367 6.122580 6.274684 5.261883 3.815869 33 H 5.252408 6.191408 5.919664 4.562324 3.201467 34 H 6.397987 7.136813 7.094010 6.293284 5.471690 35 H 6.523847 7.626013 8.304977 8.002063 6.991348 36 H 5.543216 7.259870 8.499447 8.336938 6.922429 37 H 4.193881 6.359369 7.571015 7.139408 5.325331 26 27 28 29 30 26 H 0.000000 27 C 2.175947 0.000000 28 C 3.397076 1.345542 0.000000 29 C 4.507107 2.337819 1.342191 0.000000 30 C 4.727996 2.705125 2.325113 1.341462 0.000000 31 C 3.945534 2.339693 2.677582 2.318541 1.340369 32 C 2.608319 1.345188 2.311105 2.674052 2.322534 33 H 2.343874 2.125188 3.319181 3.777665 3.316811 34 H 4.622577 3.338639 3.781331 3.321749 2.119844 35 H 5.809000 3.808467 3.327433 2.122125 1.103343 36 H 5.481776 3.337285 2.121880 1.104234 2.120574 37 H 3.767113 2.126192 1.103364 2.110038 3.319124 31 32 33 34 35 31 C 0.000000 32 C 1.342329 0.000000 33 H 2.109669 1.103788 0.000000 34 H 1.103757 2.122532 2.428363 0.000000 35 H 2.121700 3.325843 4.225363 2.446979 0.000000 36 H 3.321599 3.778260 4.881851 4.233143 2.446423 37 H 3.780807 3.319388 4.240299 4.884563 4.226431 36 37 36 H 0.000000 37 H 2.428096 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.868978 -0.016047 -0.569251 2 6 0 0.055176 -0.847835 0.421599 3 8 0 0.603406 -2.128982 0.201034 4 6 0 1.994157 -1.928509 -0.039253 5 8 0 2.162680 -0.551978 -0.374310 6 6 0 2.797471 -2.254410 1.232421 7 1 0 2.647656 -3.316844 1.532168 8 1 0 3.888518 -2.095974 1.071846 9 1 0 2.486102 -1.612898 2.088906 10 6 0 2.442037 -2.807700 -1.217826 11 1 0 1.889393 -2.546389 -2.149463 12 1 0 3.529308 -2.678912 -1.422437 13 1 0 2.259479 -3.885474 -1.005285 14 1 0 0.324819 -0.549911 1.464090 15 6 0 -1.448984 -0.819999 0.257120 16 6 0 -2.033851 -0.963385 -0.945337 17 6 0 -3.369718 -0.917354 -1.076122 18 6 0 -4.146686 -0.741543 0.002557 19 6 0 -3.579002 -0.609797 1.210623 20 6 0 -2.242885 -0.646103 1.331342 21 1 0 -1.803979 -0.529757 2.336743 22 1 0 -4.214115 -0.468199 2.102782 23 1 0 -5.245967 -0.709478 -0.102559 24 1 0 -3.826216 -1.026585 -2.075061 25 1 0 -1.423221 -1.119218 -1.849489 26 1 0 0.596622 -0.246124 -1.628074 27 6 0 0.791967 1.472961 -0.308479 28 6 0 1.330305 2.013917 0.799692 29 6 0 1.244165 3.332680 1.034041 30 6 0 0.622106 4.132656 0.155064 31 6 0 0.081324 3.606920 -0.952973 32 6 0 0.162222 2.285704 -1.175889 33 1 0 -0.301167 1.869737 -2.087257 34 1 0 -0.434568 4.259688 -1.678250 35 1 0 0.554371 5.217466 0.344709 36 1 0 1.685357 3.760168 1.951612 37 1 0 1.846231 1.373452 1.535245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3955495 0.3793461 0.2308524 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1429.6642329282 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 3.14D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 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) = -809.052916142 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0076 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14900 -19.14891 -10.28779 -10.23997 -10.23959 Alpha occ. eigenvalues -- -10.18525 -10.18280 -10.18021 -10.17983 -10.17972 Alpha occ. eigenvalues -- -10.17958 -10.17919 -10.17899 -10.17860 -10.17783 Alpha occ. eigenvalues -- -10.17748 -10.17696 -10.17634 -10.17589 -1.09158 Alpha occ. eigenvalues -- -0.99531 -0.88449 -0.87952 -0.81136 -0.76627 Alpha occ. eigenvalues -- -0.75716 -0.75669 -0.75384 -0.69347 -0.68768 Alpha occ. eigenvalues -- -0.64663 -0.61298 -0.60745 -0.59477 -0.58072 Alpha occ. eigenvalues -- -0.57215 -0.52952 -0.52693 -0.51254 -0.47704 Alpha occ. eigenvalues -- -0.46678 -0.45696 -0.44960 -0.44118 -0.43412 Alpha occ. eigenvalues -- -0.43037 -0.42175 -0.42053 -0.41487 -0.40817 Alpha occ. eigenvalues -- -0.39178 -0.38780 -0.38049 -0.37971 -0.36793 Alpha occ. eigenvalues -- -0.36549 -0.35900 -0.34043 -0.33988 -0.33609 Alpha occ. eigenvalues -- -0.33243 -0.32369 -0.27596 -0.26007 -0.25707 Alpha occ. eigenvalues -- -0.25505 -0.24777 -0.24394 Alpha virt. eigenvalues -- 0.00259 0.00554 0.00968 0.01531 0.07885 Alpha virt. eigenvalues -- 0.08386 0.08677 0.09591 0.11703 0.12377 Alpha virt. eigenvalues -- 0.13777 0.14598 0.15304 0.15864 0.16619 Alpha virt. eigenvalues -- 0.16689 0.17194 0.17449 0.18767 0.19290 Alpha virt. eigenvalues -- 0.19380 0.19969 0.20792 0.21674 0.22428 Alpha virt. eigenvalues -- 0.22960 0.23330 0.24720 0.26182 0.27406 Alpha virt. eigenvalues -- 0.28073 0.29136 0.29703 0.32922 0.33398 Alpha virt. eigenvalues -- 0.34650 0.35754 0.36005 0.37622 0.38364 Alpha virt. eigenvalues -- 0.38504 0.45724 0.48150 0.49313 0.51394 Alpha virt. eigenvalues -- 0.52798 0.52989 0.54022 0.55139 0.56171 Alpha virt. eigenvalues -- 0.56342 0.57229 0.57717 0.59154 0.59337 Alpha virt. eigenvalues -- 0.59860 0.60165 0.60347 0.60790 0.60949 Alpha virt. eigenvalues -- 0.61258 0.61725 0.62329 0.62705 0.62830 Alpha virt. eigenvalues -- 0.62912 0.63020 0.63454 0.64632 0.64708 Alpha virt. eigenvalues -- 0.65852 0.67023 0.67883 0.68158 0.69488 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0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000004 0.000041 0.000477 0.000000 0.000000 0.000000 26 H 0.000283 -0.005550 0.008554 -0.000009 0.000000 0.000003 27 C -0.010305 0.546197 -0.047601 0.003871 0.001094 0.003704 28 C -0.058870 -0.059912 0.007900 0.001311 0.005591 -0.041135 29 C -0.025447 -0.058967 0.000659 0.005426 -0.045362 0.354779 30 C 0.576924 -0.039225 0.005766 -0.045291 0.355626 -0.044903 31 C 4.841842 0.526844 -0.048521 0.353673 -0.045091 0.005396 32 C 0.526844 4.995105 0.349907 -0.039263 0.005693 0.001403 33 H -0.048521 0.349907 0.619674 -0.007382 -0.000237 0.000027 34 H 0.353673 -0.039263 -0.007382 0.611302 -0.007398 -0.000243 35 H -0.045091 0.005693 -0.000237 -0.007398 0.614856 -0.007349 36 H 0.005396 0.001403 0.000027 -0.000243 -0.007349 0.611530 37 H 0.000615 0.007794 -0.000204 0.000027 -0.000231 -0.006982 37 1 C -0.012382 2 C -0.000303 3 O -0.000147 4 C -0.000653 5 O 0.007665 6 C 0.000275 7 H 0.000002 8 H 0.000002 9 H 0.001151 10 C 0.000027 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.003949 15 C 0.000314 16 C 0.000011 17 C 0.000000 18 C 0.000000 19 C -0.000001 20 C -0.000037 21 H 0.000008 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000001 26 H 0.000331 27 C -0.047532 28 C 0.349068 29 C -0.046261 30 C 0.005585 31 C 0.000615 32 C 0.007794 33 H -0.000204 34 H 0.000027 35 H -0.000231 36 H -0.006982 37 H 0.607380 Mulliken charges: 1 1 C 0.048021 2 C 0.028199 3 O -0.519106 4 C 0.562797 5 O -0.535162 6 C -0.456124 7 H 0.150421 8 H 0.148617 9 H 0.145465 10 C -0.454868 11 H 0.146873 12 H 0.149641 13 H 0.149427 14 H 0.122660 15 C 0.217819 16 C -0.181584 17 C -0.126697 18 C -0.119581 19 C -0.122362 20 C -0.193428 21 H 0.125625 22 H 0.125538 23 H 0.124660 24 H 0.125026 25 H 0.125831 26 H 0.127868 27 C 0.203474 28 C -0.183537 29 C -0.123976 30 C -0.120667 31 C -0.124722 32 C -0.189218 33 H 0.121554 34 H 0.124196 35 H 0.122799 36 H 0.123995 37 H 0.130529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.175888 2 C 0.150859 3 O -0.519106 4 C 0.562797 5 O -0.535162 6 C -0.011622 10 C -0.008927 15 C 0.217819 16 C -0.055753 17 C -0.001671 18 C 0.005078 19 C 0.003176 20 C -0.067803 27 C 0.203474 28 C -0.053008 29 C 0.000019 30 C 0.002131 31 C -0.000526 32 C -0.067663 Electronic spatial extent (au): = 5034.4514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8379 Y= 0.5842 Z= 0.1505 Tot= 1.0325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.2307 YY= -109.4488 ZZ= -103.8270 XY= -3.5206 XZ= 3.1374 YZ= 1.5684 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3952 YY= -2.6133 ZZ= 3.0085 XY= -3.5206 XZ= 3.1374 YZ= 1.5684 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8029 YYY= 22.4822 ZZZ= -0.2083 XYY= 20.8476 XXY= -21.7348 XXZ= 6.2289 XZZ= -3.2612 YZZ= -2.5869 YYZ= -1.2461 XYZ= 5.5763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2918.7993 YYYY= -2857.0479 ZZZZ= -711.2527 XXXY= -33.8029 XXXZ= 1.8163 YYYX= -59.8727 YYYZ= 11.7186 ZZZX= 4.5613 ZZZY= 5.5675 XXYY= -1037.3794 XXZZ= -607.0689 YYZZ= -612.2473 XXYZ= 17.2439 YYXZ= 30.2840 ZZXY= 3.3674 N-N= 1.429664232928D+03 E-N=-4.739620287069D+03 KE= 8.029121383028D+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 -0.006339206 -0.008462457 -0.008090544 2 6 -0.008886063 0.002805250 0.006735524 3 8 0.013174544 -0.005926849 0.003567656 4 6 0.018741647 0.007534691 0.001388649 5 8 0.001089564 0.012146049 -0.002239245 6 6 0.001130485 0.012257456 0.003057059 7 1 -0.007609347 -0.001300989 -0.009659534 8 1 -0.005556542 -0.007886082 0.007001023 9 1 0.008950101 -0.007092344 -0.004609672 10 6 0.009572643 -0.007928478 -0.002617974 11 1 0.000388260 0.010919861 0.005781611 12 1 -0.007087552 -0.005127420 0.008791515 13 1 -0.008578185 0.001941892 -0.007543258 14 1 -0.003540602 -0.009769156 -0.006212048 15 6 0.029080877 0.045545663 -0.022821869 16 6 0.043173617 -0.019066200 -0.052284971 17 6 0.010631561 -0.064105253 -0.022641983 18 6 -0.035321805 -0.052872924 0.032758539 19 6 -0.043141144 0.012941133 0.052507368 20 6 -0.010650407 0.064599701 0.022325594 21 1 0.003020696 -0.007226737 -0.004763451 22 1 0.006533555 -0.000990609 -0.007824344 23 1 0.004948755 0.007720622 -0.004797096 24 1 -0.000947982 0.009236510 0.003024144 25 1 -0.004691205 0.003651709 0.007076143 26 1 -0.011030505 0.004317588 0.008460130 27 6 0.054606925 -0.013379513 0.016974581 28 6 0.034816577 0.050544999 0.035515450 29 6 -0.023267137 0.064176457 0.008795077 30 6 -0.063531711 0.017906223 -0.028303073 31 6 -0.037190954 -0.047949576 -0.033343423 32 6 0.023156878 -0.065630800 -0.008534384 33 1 -0.001187798 0.009192100 0.001022812 34 1 0.005745308 0.006278793 0.005019925 35 1 0.008402088 -0.002327113 0.003504545 36 1 0.004144315 -0.009113184 -0.001052111 37 1 -0.002750253 -0.007561013 -0.005968364 ------------------------------------------------------------------- Cartesian Forces: Max 0.065630800 RMS 0.023156669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061990105 RMS 0.015025087 Search for a local minimum. Step number 1 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00249 0.00275 0.00586 0.00589 0.01039 Eigenvalues --- 0.01482 0.01894 0.01901 0.02808 0.02817 Eigenvalues --- 0.02823 0.02830 0.02830 0.02834 0.02844 Eigenvalues --- 0.02848 0.02855 0.02858 0.02860 0.02863 Eigenvalues --- 0.02863 0.02866 0.02868 0.02871 0.04430 Eigenvalues --- 0.04683 0.04871 0.05165 0.05317 0.05378 Eigenvalues --- 0.05433 0.05448 0.05450 0.07548 0.08680 Eigenvalues --- 0.08897 0.09289 0.13699 0.14798 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19363 0.20568 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.23474 0.23475 0.24996 Eigenvalues --- 0.25000 0.27379 0.28603 0.28779 0.30988 Eigenvalues --- 0.31013 0.31844 0.31846 0.32131 0.32150 Eigenvalues --- 0.32167 0.32177 0.32198 0.32222 0.33161 Eigenvalues --- 0.33216 0.33218 0.33267 0.33270 0.33274 Eigenvalues --- 0.33313 0.33315 0.33333 0.33450 0.36891 Eigenvalues --- 0.39027 0.42386 0.42832 0.49873 0.49972 Eigenvalues --- 0.50229 0.50262 0.56006 0.56154 0.56500 Eigenvalues --- 0.56523 0.56636 0.56701 0.56905 0.56962 RFO step: Lambda=-7.69267735D-02 EMin= 2.49381924D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.06019299 RMS(Int)= 0.00037037 Iteration 2 RMS(Cart)= 0.00078707 RMS(Int)= 0.00003006 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00003006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88821 0.00609 0.00000 0.01272 0.01271 2.90092 R2 2.67173 0.01227 0.00000 0.02132 0.02135 2.69308 R3 2.11127 -0.01040 0.00000 -0.02207 -0.02207 2.08920 R4 2.86035 0.00047 0.00000 0.00103 0.00103 2.86138 R5 2.66615 0.01495 0.00000 0.02564 0.02566 2.69181 R6 2.11130 -0.00929 0.00000 -0.01972 -0.01972 2.09158 R7 2.85988 0.00031 0.00000 0.00068 0.00068 2.86056 R8 2.69385 0.00528 0.00000 0.00801 0.00799 2.70183 R9 2.69609 0.00759 0.00000 0.01219 0.01219 2.70828 R10 2.90838 -0.00583 0.00000 -0.01349 -0.01349 2.89489 R11 2.90466 -0.00615 0.00000 -0.01417 -0.01417 2.89049 R12 2.10521 -0.01218 0.00000 -0.02564 -0.02564 2.07957 R13 2.10539 -0.01181 0.00000 -0.02487 -0.02487 2.08052 R14 2.10605 -0.01215 0.00000 -0.02560 -0.02560 2.08045 R15 2.10571 -0.01216 0.00000 -0.02561 -0.02561 2.08010 R16 2.10483 -0.01217 0.00000 -0.02560 -0.02560 2.07923 R17 2.10439 -0.01150 0.00000 -0.02419 -0.02419 2.08021 R18 2.54134 0.06130 0.00000 0.08045 0.08044 2.62178 R19 2.54551 0.05757 0.00000 0.07607 0.07607 2.62157 R20 2.53798 0.05810 0.00000 0.07598 0.07599 2.61397 R21 2.08269 -0.00905 0.00000 -0.01846 -0.01846 2.06423 R22 2.53402 0.06195 0.00000 0.08060 0.08060 2.61463 R23 2.08573 -0.00976 0.00000 -0.02000 -0.02000 2.06573 R24 2.53466 0.06115 0.00000 0.07961 0.07961 2.61427 R25 2.08769 -0.01035 0.00000 -0.02126 -0.02126 2.06643 R26 2.53611 0.05958 0.00000 0.07756 0.07755 2.61366 R27 2.08673 -0.01018 0.00000 -0.02090 -0.02090 2.06583 R28 2.08471 -0.00873 0.00000 -0.01787 -0.01787 2.06684 R29 2.54271 0.05990 0.00000 0.07873 0.07873 2.62143 R30 2.54204 0.05909 0.00000 0.07761 0.07760 2.61963 R31 2.53637 0.05883 0.00000 0.07663 0.07663 2.61301 R32 2.08506 -0.00965 0.00000 -0.01975 -0.01975 2.06531 R33 2.53500 0.06199 0.00000 0.08078 0.08079 2.61578 R34 2.08670 -0.01005 0.00000 -0.02061 -0.02061 2.06608 R35 2.53293 0.06193 0.00000 0.08043 0.08043 2.61336 R36 2.08502 -0.00939 0.00000 -0.01923 -0.01923 2.06579 R37 2.53663 0.05977 0.00000 0.07796 0.07796 2.61460 R38 2.08580 -0.00986 0.00000 -0.02020 -0.02020 2.06560 R39 2.08586 -0.00911 0.00000 -0.01868 -0.01868 2.06718 A1 1.76352 -0.00179 0.00000 -0.00464 -0.00462 1.75890 A2 1.95253 -0.00523 0.00000 -0.02585 -0.02576 1.92676 A3 1.97860 0.00803 0.00000 0.02864 0.02876 2.00736 A4 1.85009 0.00388 0.00000 0.02368 0.02368 1.87377 A5 1.97763 -0.00297 0.00000 -0.01321 -0.01323 1.96440 A6 1.93206 -0.00223 0.00000 -0.00899 -0.00885 1.92321 A7 1.75782 0.00122 0.00000 0.00396 0.00396 1.76178 A8 1.90847 -0.00401 0.00000 -0.02043 -0.02044 1.88803 A9 2.03616 0.00410 0.00000 0.01666 0.01676 2.05292 A10 1.86945 0.00189 0.00000 0.01624 0.01630 1.88575 A11 1.96700 -0.00261 0.00000 -0.01110 -0.01117 1.95583 A12 1.91387 -0.00064 0.00000 -0.00459 -0.00453 1.90934 A13 1.85225 -0.00044 0.00000 0.00382 0.00380 1.85605 A14 1.86556 0.00012 0.00000 -0.00344 -0.00344 1.86211 A15 1.91789 0.00207 0.00000 0.00800 0.00803 1.92592 A16 1.91037 -0.00350 0.00000 -0.01160 -0.01163 1.89874 A17 1.91421 -0.00318 0.00000 -0.01052 -0.01052 1.90369 A18 1.91493 0.00180 0.00000 0.00724 0.00724 1.92217 A19 1.93943 0.00259 0.00000 0.00981 0.00981 1.94925 A20 1.86505 0.00211 0.00000 0.00979 0.00976 1.87482 A21 1.93272 -0.00221 0.00000 -0.00765 -0.00767 1.92505 A22 1.94115 -0.00116 0.00000 -0.00400 -0.00402 1.93713 A23 1.94688 -0.00222 0.00000 -0.00814 -0.00817 1.93871 A24 1.88188 0.00202 0.00000 0.00769 0.00768 1.88956 A25 1.88032 0.00226 0.00000 0.00783 0.00779 1.88811 A26 1.87812 0.00165 0.00000 0.00550 0.00548 1.88359 A27 1.94166 -0.00240 0.00000 -0.00871 -0.00874 1.93292 A28 1.93816 -0.00262 0.00000 -0.00917 -0.00920 1.92896 A29 1.93850 -0.00091 0.00000 -0.00316 -0.00317 1.93533 A30 1.87909 0.00259 0.00000 0.00905 0.00900 1.88809 A31 1.88098 0.00165 0.00000 0.00560 0.00558 1.88656 A32 1.88283 0.00204 0.00000 0.00763 0.00762 1.89045 A33 2.12642 -0.00101 0.00000 -0.00227 -0.00227 2.12415 A34 2.09611 -0.00169 0.00000 -0.00402 -0.00401 2.09210 A35 2.06066 0.00269 0.00000 0.00629 0.00628 2.06694 A36 2.11297 -0.00129 0.00000 -0.00378 -0.00378 2.10919 A37 2.10325 -0.00118 0.00000 -0.00456 -0.00456 2.09869 A38 2.06696 0.00247 0.00000 0.00835 0.00834 2.07530 A39 2.09726 -0.00033 0.00000 -0.00030 -0.00029 2.09698 A40 2.08994 -0.00009 0.00000 -0.00077 -0.00077 2.08916 A41 2.09599 0.00043 0.00000 0.00106 0.00106 2.09705 A42 2.08537 0.00016 0.00000 0.00135 0.00135 2.08673 A43 2.09880 -0.00008 0.00000 -0.00068 -0.00069 2.09811 A44 2.09901 -0.00008 0.00000 -0.00066 -0.00067 2.09834 A45 2.09408 -0.00010 0.00000 0.00009 0.00009 2.09417 A46 2.09077 0.00116 0.00000 0.00391 0.00391 2.09467 A47 2.09833 -0.00107 0.00000 -0.00399 -0.00399 2.09434 A48 2.11592 -0.00113 0.00000 -0.00362 -0.00363 2.11229 A49 2.10125 -0.00234 0.00000 -0.00848 -0.00847 2.09278 A50 2.06601 0.00347 0.00000 0.01210 0.01210 2.07812 A51 2.11417 -0.00175 0.00000 -0.00412 -0.00412 2.11006 A52 2.10259 -0.00067 0.00000 -0.00135 -0.00134 2.10125 A53 2.06629 0.00242 0.00000 0.00547 0.00545 2.07174 A54 2.10964 -0.00092 0.00000 -0.00306 -0.00307 2.10656 A55 2.09758 -0.00166 0.00000 -0.00599 -0.00599 2.09159 A56 2.07595 0.00259 0.00000 0.00908 0.00908 2.08503 A57 2.09589 0.00009 0.00000 0.00070 0.00070 2.09659 A58 2.09419 -0.00066 0.00000 -0.00253 -0.00254 2.09165 A59 2.09311 0.00057 0.00000 0.00184 0.00183 2.09494 A60 2.08845 -0.00050 0.00000 -0.00041 -0.00040 2.08806 A61 2.09691 0.00030 0.00000 0.00038 0.00038 2.09728 A62 2.09782 0.00020 0.00000 0.00003 0.00003 2.09785 A63 2.09327 0.00009 0.00000 0.00091 0.00092 2.09419 A64 2.09417 0.00067 0.00000 0.00209 0.00209 2.09626 A65 2.09572 -0.00076 0.00000 -0.00299 -0.00299 2.09273 A66 2.11275 -0.00116 0.00000 -0.00354 -0.00355 2.10921 A67 2.09585 -0.00120 0.00000 -0.00456 -0.00456 2.09130 A68 2.07458 0.00237 0.00000 0.00809 0.00810 2.08268 D1 -0.73742 0.00230 0.00000 0.01350 0.01350 -0.72392 D2 1.22731 0.00356 0.00000 0.02627 0.02624 1.25355 D3 -2.87217 0.00245 0.00000 0.01545 0.01538 -2.85678 D4 1.22426 0.00384 0.00000 0.02841 0.02847 1.25273 D5 -3.09420 0.00510 0.00000 0.04119 0.04122 -3.05299 D6 -0.91050 0.00399 0.00000 0.03036 0.03036 -0.88014 D7 -2.85915 0.00300 0.00000 0.01806 0.01803 -2.84112 D8 -0.89443 0.00426 0.00000 0.03083 0.03077 -0.86366 D9 1.28928 0.00315 0.00000 0.02001 0.01991 1.30919 D10 0.56008 -0.00090 0.00000 -0.00691 -0.00698 0.55309 D11 -1.47840 0.00420 0.00000 0.01491 0.01489 -1.46351 D12 2.68250 0.00611 0.00000 0.01790 0.01791 2.70041 D13 1.16920 0.00181 0.00000 0.01414 0.01408 1.18328 D14 -1.95489 0.00182 0.00000 0.01436 0.01430 -1.94058 D15 -0.82771 0.00072 0.00000 0.00977 0.00984 -0.81788 D16 2.33139 0.00073 0.00000 0.00999 0.01006 2.34145 D17 -2.90338 -0.00069 0.00000 -0.00535 -0.00536 -2.90874 D18 0.25573 -0.00068 0.00000 -0.00513 -0.00514 0.25059 D19 0.64030 -0.00022 0.00000 -0.00659 -0.00668 0.63362 D20 -1.35410 0.00303 0.00000 0.00863 0.00853 -1.34558 D21 2.82275 0.00414 0.00000 0.01019 0.01013 2.83289 D22 0.80399 0.00311 0.00000 0.02237 0.02234 0.82633 D23 -2.33595 0.00274 0.00000 0.01915 0.01913 -2.31682 D24 -1.21750 0.00058 0.00000 0.01378 0.01381 -1.20369 D25 1.92574 0.00021 0.00000 0.01056 0.01061 1.93634 D26 2.98497 0.00031 0.00000 0.00356 0.00354 2.98851 D27 -0.15497 -0.00007 0.00000 0.00034 0.00033 -0.15464 D28 -0.31429 0.00077 0.00000 0.00498 0.00497 -0.30932 D29 1.76174 -0.00183 0.00000 -0.00523 -0.00525 1.75650 D30 -2.38710 0.00045 0.00000 0.00459 0.00453 -2.38257 D31 -0.18316 0.00088 0.00000 0.00215 0.00219 -0.18097 D32 -2.26158 0.00008 0.00000 0.00033 0.00029 -2.26128 D33 1.88668 -0.00225 0.00000 -0.00975 -0.00975 1.87694 D34 1.05846 -0.00021 0.00000 0.00208 0.00212 1.06058 D35 -3.13252 0.00009 0.00000 0.00403 0.00406 -3.12846 D36 -1.03557 -0.00011 0.00000 0.00276 0.00279 -1.03278 D37 3.10437 -0.00073 0.00000 -0.00361 -0.00360 3.10077 D38 -1.08661 -0.00042 0.00000 -0.00166 -0.00166 -1.08827 D39 1.01034 -0.00062 0.00000 -0.00293 -0.00293 1.00741 D40 -1.05855 0.00109 0.00000 0.00485 0.00482 -1.05373 D41 1.03366 0.00140 0.00000 0.00680 0.00676 1.04042 D42 3.13061 0.00120 0.00000 0.00553 0.00549 3.13610 D43 1.05863 -0.00097 0.00000 -0.00546 -0.00547 1.05315 D44 -3.13191 -0.00105 0.00000 -0.00599 -0.00599 -3.13790 D45 -1.03665 -0.00083 0.00000 -0.00459 -0.00459 -1.04124 D46 -0.98330 -0.00012 0.00000 0.00126 0.00130 -0.98200 D47 1.10934 -0.00020 0.00000 0.00074 0.00079 1.11013 D48 -3.07858 0.00002 0.00000 0.00214 0.00218 -3.07639 D49 -3.10315 0.00097 0.00000 0.00318 0.00313 -3.10002 D50 -1.01050 0.00089 0.00000 0.00265 0.00262 -1.00788 D51 1.08476 0.00111 0.00000 0.00406 0.00402 1.08878 D52 -3.12503 -0.00047 0.00000 -0.00391 -0.00391 -3.12894 D53 0.01358 0.00018 0.00000 0.00123 0.00121 0.01479 D54 0.01495 -0.00011 0.00000 -0.00076 -0.00076 0.01419 D55 -3.12963 0.00054 0.00000 0.00438 0.00437 -3.12526 D56 3.13460 0.00014 0.00000 0.00124 0.00124 3.13585 D57 -0.00709 0.00029 0.00000 0.00248 0.00247 -0.00462 D58 -0.00540 -0.00022 0.00000 -0.00185 -0.00186 -0.00726 D59 3.13609 -0.00006 0.00000 -0.00061 -0.00062 3.13547 D60 -0.01353 0.00034 0.00000 0.00260 0.00260 -0.01093 D61 3.12992 0.00033 0.00000 0.00255 0.00255 3.13248 D62 3.13098 -0.00029 0.00000 -0.00242 -0.00244 3.12854 D63 -0.00875 -0.00030 0.00000 -0.00247 -0.00248 -0.01123 D64 0.00217 -0.00021 0.00000 -0.00172 -0.00172 0.00045 D65 -3.13522 -0.00019 0.00000 -0.00153 -0.00153 -3.13675 D66 -3.14129 -0.00020 0.00000 -0.00167 -0.00168 3.14021 D67 0.00450 -0.00018 0.00000 -0.00149 -0.00149 0.00301 D68 0.00725 -0.00011 0.00000 -0.00083 -0.00083 0.00642 D69 -3.13800 0.00008 0.00000 0.00070 0.00070 -3.13730 D70 -3.13855 -0.00012 0.00000 -0.00101 -0.00102 -3.13957 D71 -0.00061 0.00006 0.00000 0.00051 0.00051 -0.00010 D72 -0.00562 0.00032 0.00000 0.00265 0.00265 -0.00296 D73 3.13607 0.00018 0.00000 0.00144 0.00143 3.13751 D74 3.13965 0.00013 0.00000 0.00110 0.00111 3.14075 D75 -0.00185 -0.00002 0.00000 -0.00011 -0.00011 -0.00196 D76 -3.12669 0.00038 0.00000 0.00301 0.00302 -3.12368 D77 0.00825 0.00113 0.00000 0.00901 0.00899 0.01724 D78 -0.00226 0.00034 0.00000 0.00273 0.00273 0.00048 D79 3.13268 0.00109 0.00000 0.00873 0.00871 3.14139 D80 3.13590 -0.00083 0.00000 -0.00660 -0.00661 3.12930 D81 -0.00282 -0.00063 0.00000 -0.00499 -0.00500 -0.00782 D82 0.01135 -0.00078 0.00000 -0.00629 -0.00629 0.00505 D83 -3.12738 -0.00058 0.00000 -0.00467 -0.00468 -3.13206 D84 -0.00669 0.00019 0.00000 0.00150 0.00151 -0.00518 D85 3.13444 0.00031 0.00000 0.00251 0.00252 3.13696 D86 3.14147 -0.00055 0.00000 -0.00437 -0.00439 3.13708 D87 -0.00058 -0.00042 0.00000 -0.00336 -0.00338 -0.00396 D88 0.00665 -0.00028 0.00000 -0.00228 -0.00228 0.00437 D89 -3.13718 0.00001 0.00000 0.00006 0.00006 -3.13712 D90 -3.13448 -0.00041 0.00000 -0.00328 -0.00329 -3.13777 D91 0.00487 -0.00012 0.00000 -0.00094 -0.00095 0.00392 D92 0.00232 -0.00015 0.00000 -0.00120 -0.00121 0.00111 D93 3.13819 0.00031 0.00000 0.00243 0.00243 3.14062 D94 -3.13704 -0.00044 0.00000 -0.00354 -0.00355 -3.14059 D95 -0.00116 0.00001 0.00000 0.00009 0.00008 -0.00108 D96 -0.01149 0.00071 0.00000 0.00561 0.00561 -0.00588 D97 3.12727 0.00050 0.00000 0.00400 0.00398 3.13126 D98 3.13583 0.00025 0.00000 0.00196 0.00196 3.13779 D99 -0.00859 0.00004 0.00000 0.00034 0.00034 -0.00826 Item Value Threshold Converged? Maximum Force 0.061990 0.000450 NO RMS Force 0.015025 0.000300 NO Maximum Displacement 0.189770 0.001800 NO RMS Displacement 0.060551 0.001200 NO Predicted change in Energy=-4.130640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014898 0.006705 -0.000005 2 6 0 -0.002000 -0.011831 1.534927 3 8 0 1.398730 -0.005134 1.793668 4 6 0 1.989414 0.823577 0.789421 5 8 0 1.025178 0.944543 -0.263937 6 6 0 2.289367 2.215006 1.355731 7 1 0 2.997296 2.141094 2.195006 8 1 0 2.732570 2.866567 0.586859 9 1 0 1.371347 2.699641 1.722348 10 6 0 3.255049 0.140459 0.268712 11 1 0 3.015995 -0.839194 -0.172606 12 1 0 3.735847 0.757442 -0.505099 13 1 0 3.978418 -0.018797 1.083040 14 1 0 -0.421819 0.946769 1.895324 15 6 0 -0.702867 -1.160143 2.228889 16 6 0 -0.504087 -2.477209 1.840735 17 6 0 -1.165241 -3.511863 2.477722 18 6 0 -2.028708 -3.244246 3.525174 19 6 0 -2.226073 -1.936131 3.929787 20 6 0 -1.567986 -0.905754 3.283114 21 1 0 -1.738067 0.123108 3.612886 22 1 0 -2.903550 -1.716545 4.759169 23 1 0 -2.548459 -4.061739 4.032447 24 1 0 -1.001126 -4.542018 2.150922 25 1 0 0.182370 -2.712599 1.024292 26 1 0 0.312823 -0.970512 -0.399885 27 6 0 -1.333734 0.411174 -0.624345 28 6 0 -1.814039 1.706446 -0.498215 29 6 0 -3.028967 2.065857 -1.052070 30 6 0 -3.778956 1.132713 -1.746912 31 6 0 -3.308773 -0.161089 -1.879225 32 6 0 -2.095457 -0.516801 -1.317404 33 1 0 -1.738447 -1.545676 -1.420300 34 1 0 -3.895153 -0.904386 -2.425546 35 1 0 -4.737576 1.417239 -2.188620 36 1 0 -3.396208 3.089594 -0.940467 37 1 0 -1.228795 2.453005 0.044553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535098 0.000000 3 O 2.283801 1.424442 0.000000 4 C 2.303853 2.284604 1.429749 0.000000 5 O 1.425117 2.281591 2.296773 1.433159 0.000000 6 C 3.467600 3.200200 2.431882 1.531912 2.415693 7 H 4.294997 3.750542 2.706064 2.174247 3.371555 8 H 4.008965 4.081897 3.388537 2.183374 2.707991 9 H 3.484262 3.045207 2.705854 2.184485 2.673112 10 C 3.283694 3.497836 2.406784 1.529582 2.429525 11 H 3.151451 3.564897 2.679073 2.178112 2.674586 12 H 3.858343 4.327238 3.365705 2.174899 2.727800 13 H 4.137657 4.005993 2.675812 2.179895 3.385853 14 H 2.154432 1.106819 2.056904 2.655606 2.599272 15 C 2.608218 1.513743 2.437247 3.640822 3.691886 16 C 3.130089 2.534501 3.119949 4.268254 4.298451 17 C 4.454519 3.806864 4.397615 5.621231 5.672229 18 C 5.201058 4.303154 5.023673 6.338520 6.421023 19 C 4.909905 3.792728 4.629357 5.937021 6.037900 20 C 3.744801 2.511488 3.439618 4.675916 4.767565 21 H 4.004477 2.711097 3.628428 4.728289 4.831152 22 H 5.827833 4.660555 5.498430 6.793542 6.909984 23 H 6.263532 5.396648 6.086746 7.414568 7.502843 24 H 5.127378 4.679775 5.144925 6.291790 6.327701 25 H 2.912510 2.754794 3.066242 3.978079 3.967940 26 H 1.105557 2.182128 2.631126 2.728399 2.047771 27 C 1.514175 2.571946 3.672392 3.634848 2.445167 28 C 2.524727 3.220191 4.301642 4.111413 2.948989 29 C 3.798890 4.491311 5.656124 5.488032 4.279555 30 C 4.299734 5.132821 6.374860 6.308933 5.031334 31 C 3.795951 4.755362 5.972860 6.013487 4.755493 32 C 2.517604 3.573983 4.706370 4.787640 3.603288 33 H 2.719879 3.755169 4.748130 4.938944 3.895637 34 H 4.665803 5.624824 6.829028 6.924593 5.683375 35 H 5.392897 6.191343 7.452249 7.380620 6.094028 36 H 4.671396 5.221788 6.328054 6.093625 4.960604 37 H 2.731285 3.130760 4.000717 3.683304 2.729655 6 7 8 9 10 6 C 0.000000 7 H 1.100459 0.000000 8 H 1.100965 1.783965 0.000000 9 H 1.100927 1.783000 1.780486 0.000000 10 C 2.533357 2.789191 2.793898 3.494396 0.000000 11 H 3.491695 3.806317 3.793386 4.338095 1.100740 12 H 2.771189 3.122583 2.578245 3.784775 1.100281 13 H 2.813740 2.619962 3.181770 3.820398 1.100798 14 H 3.041401 3.634084 3.917637 2.513549 4.100654 15 C 4.594290 4.958883 5.541921 4.410996 4.604232 16 C 5.482290 5.806368 6.372134 5.507363 4.842989 17 C 6.781608 7.025849 7.710555 6.751862 6.144765 18 C 7.290795 7.485449 8.285258 7.080985 7.069573 19 C 6.651835 6.849585 7.670021 6.269338 6.910745 20 C 5.322888 5.595450 6.324159 4.906582 5.782980 21 H 5.068630 5.339130 6.055576 4.458824 6.009576 22 H 7.348937 7.501752 8.377287 6.855634 7.844807 23 H 8.364622 8.520958 9.368179 8.149705 8.093508 24 H 7.557582 7.788023 8.442388 7.632426 6.601767 25 H 5.369412 5.731729 6.149956 5.585096 4.260540 26 H 4.139618 4.860241 4.642414 4.369710 3.215271 27 C 4.505705 5.449696 4.902122 4.249884 4.682709 28 C 4.531412 5.530941 4.816111 4.007995 5.360611 29 C 5.839900 6.845802 6.043388 5.240405 6.703766 30 C 6.900891 7.903995 7.131108 6.404424 7.384073 31 C 6.888392 7.852765 7.193476 6.561907 6.912910 32 C 5.816796 6.733318 6.195422 5.621773 5.619224 33 H 6.170280 7.006423 6.594434 6.129418 5.534511 34 H 7.891574 8.839134 8.198865 7.611180 7.712076 35 H 7.910549 8.920111 8.099810 7.366082 8.458765 36 H 6.193803 7.183852 6.320157 5.474690 7.375549 37 H 3.762087 4.752008 4.019645 3.104282 5.050047 11 12 13 14 15 11 H 0.000000 12 H 1.782690 0.000000 13 H 1.782121 1.784257 0.000000 14 H 4.391419 4.804588 4.577577 0.000000 15 C 4.438481 5.554638 4.952784 2.151588 0.000000 16 C 4.373513 5.826057 5.168244 3.425401 1.387385 17 C 5.625845 7.151562 6.372117 4.557549 2.409625 18 C 6.701259 8.092385 7.242451 4.775260 2.789569 19 C 6.746271 7.903673 7.090546 3.963014 2.411507 20 C 5.741020 6.726621 6.032381 2.582925 1.387277 21 H 6.152810 6.879238 6.252876 2.315371 2.152631 22 H 7.754557 8.826931 7.984845 4.631828 3.399250 23 H 7.683125 9.127230 8.224628 5.845942 3.883078 24 H 5.936914 7.587993 6.811443 5.525188 3.395897 25 H 3.601617 5.196866 4.655105 3.809818 2.155184 26 H 2.715886 3.835881 4.067114 3.079554 2.824543 27 C 4.548366 5.082792 5.596338 2.732615 3.317827 28 C 5.469509 5.630443 6.247351 2.871309 4.109640 29 C 6.764196 6.911862 7.616293 4.091053 5.155823 30 C 7.248325 7.625955 8.337353 4.956897 5.525080 31 C 6.585975 7.235924 7.867555 4.879454 4.966433 32 C 5.247994 6.023923 6.549970 3.907010 3.863858 33 H 4.965941 6.009145 6.424999 4.351913 3.812825 34 H 7.269385 8.042508 8.665308 5.844719 5.649767 35 H 8.323080 8.664206 9.419900 5.960344 6.514304 36 H 7.559189 7.516295 8.254804 4.634695 5.946358 37 H 5.376241 5.274914 5.856904 2.518990 4.254734 16 17 18 19 20 16 C 0.000000 17 C 1.383252 0.000000 18 C 2.397947 1.383600 0.000000 19 C 2.760822 2.390980 1.383412 0.000000 20 C 2.383655 2.757292 2.395705 1.383091 0.000000 21 H 3.380070 3.850940 3.381012 2.139870 1.093725 22 H 3.853996 3.383767 2.149875 1.093191 2.149383 23 H 3.390250 2.152400 1.093509 2.152367 3.388667 24 H 2.146323 1.093139 2.151443 3.384598 3.850403 25 H 1.092342 2.137133 3.380226 3.852973 3.380934 26 H 2.820968 4.113850 5.104775 5.111211 4.135955 27 C 3.886861 5.004141 5.573472 5.200598 4.130062 28 C 4.968866 6.042176 6.383032 5.748508 4.602454 29 C 5.948343 6.858853 7.081587 6.440454 5.455159 30 C 6.052067 6.800818 7.072202 6.637330 5.860452 31 C 5.202766 5.899611 6.352319 6.169897 5.498601 32 C 4.043452 4.923280 5.558235 5.437331 4.646965 33 H 3.609119 4.403298 5.237089 5.386433 4.749806 34 H 5.672235 6.188166 6.661053 6.651359 6.164779 35 H 7.023165 7.670226 7.855880 7.415365 6.736651 36 H 6.862124 7.761473 7.869533 7.095527 6.094575 37 H 5.297025 6.442360 6.724080 5.945933 4.678097 21 22 23 24 25 21 H 0.000000 22 H 2.461024 0.000000 23 H 4.283190 2.480756 0.000000 24 H 4.944069 4.290159 2.482951 0.000000 25 H 4.293033 4.946143 4.280958 2.452903 0.000000 26 H 4.637293 6.125150 6.114589 4.581347 2.253923 27 C 4.266215 5.997810 6.570253 5.687428 3.843765 28 C 4.406119 6.367416 7.371448 6.835354 5.082484 29 C 5.215602 6.934896 7.976882 7.618091 6.120262 30 C 5.823398 7.156374 7.867493 7.423747 6.177224 31 C 5.719368 6.830221 7.123273 6.384345 5.208522 32 C 4.984473 6.246370 6.433717 5.424870 3.936187 33 H 5.302622 6.290667 6.059632 4.719674 3.320734 34 H 6.493953 7.298150 7.313559 6.523175 5.638901 35 H 6.658025 7.839389 8.573979 8.264709 7.182216 36 H 5.681769 7.471782 8.751579 8.575232 7.094501 37 H 4.291943 6.512876 7.751562 7.308828 5.443780 26 27 28 29 30 26 H 0.000000 27 C 2.161154 0.000000 28 C 3.420426 1.387203 0.000000 29 C 4.562066 2.407227 1.382744 0.000000 30 C 4.793818 2.785657 2.397772 1.384213 0.000000 31 C 3.994943 2.408939 2.762083 2.392021 1.382932 32 C 2.616775 1.386251 2.386021 2.758979 2.395734 33 H 2.362153 2.150952 3.381161 3.852818 3.382916 34 H 4.670625 3.396452 3.855137 3.385123 2.150307 35 H 5.865787 3.878822 3.389421 2.152161 1.093167 36 H 5.525722 3.395242 2.147544 1.093325 2.150868 37 H 3.780817 2.151165 1.092912 2.143148 3.384647 31 32 33 34 35 31 C 0.000000 32 C 1.383586 0.000000 33 H 2.143273 1.093904 0.000000 34 H 1.093068 2.148745 2.464377 0.000000 35 H 2.151353 3.388262 4.285319 2.481079 0.000000 36 H 3.384649 3.852288 4.946124 4.290254 2.480711 37 H 3.854960 3.380204 4.288937 4.948022 4.286189 36 37 36 H 0.000000 37 H 2.464384 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.724057 -0.469480 -0.564728 2 6 0 -0.423091 -0.738485 0.419251 3 8 0 -0.649917 -2.127084 0.197040 4 6 0 0.633102 -2.711240 -0.041300 5 8 0 1.520570 -1.635166 -0.370561 6 6 0 1.142590 -3.411487 1.222357 7 1 0 0.452342 -4.216115 1.517553 8 1 0 2.136652 -3.853948 1.054453 9 1 0 1.224171 -2.703737 2.061687 10 6 0 0.521835 -3.680985 -1.218940 11 1 0 0.195404 -3.154006 -2.128535 12 1 0 1.495196 -4.150792 -1.425016 13 1 0 -0.207865 -4.476772 -1.004427 14 1 0 -0.032156 -0.615156 1.447360 15 6 0 -1.688781 0.076726 0.261515 16 6 0 -2.294156 0.251572 -0.974522 17 6 0 -3.442376 1.012540 -1.100632 18 6 0 -4.011564 1.601625 0.014426 19 6 0 -3.424416 1.424661 1.254494 20 6 0 -2.271831 0.669251 1.372147 21 1 0 -1.818124 0.542342 2.359203 22 1 0 -3.870111 1.883388 2.141057 23 1 0 -4.921805 2.199673 -0.083365 24 1 0 -3.898977 1.144959 -2.084976 25 1 0 -1.868919 -0.214371 -1.866308 26 1 0 0.352407 -0.493555 -1.605667 27 6 0 1.495469 0.809233 -0.314645 28 6 0 2.287875 0.953816 0.814746 29 6 0 2.973893 2.131162 1.049726 30 6 0 2.880756 3.180565 0.151883 31 6 0 2.094201 3.046405 -0.977645 32 6 0 1.404830 1.868410 -1.204374 33 1 0 0.778101 1.777525 -2.096326 34 1 0 2.014407 3.870521 -1.691272 35 1 0 3.426152 4.110117 0.334888 36 1 0 3.591023 2.231544 1.946628 37 1 0 2.372521 0.130650 1.528672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3917365 0.3595102 0.2232418 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.7193555411 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.19D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959395 0.000126 -0.001899 0.282060 Ang= 32.77 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) = -809.091955390 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0092 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 -0.002964523 -0.003054847 -0.004510659 2 6 -0.004513729 0.000449370 0.005202175 3 8 0.004012126 -0.003152118 0.000553569 4 6 0.009466227 0.003549256 0.000774046 5 8 -0.000929477 0.005559707 -0.000929526 6 6 -0.000353682 0.005195011 0.001209496 7 1 -0.002258519 -0.000747796 -0.003154091 8 1 -0.002112574 -0.002927801 0.001873738 9 1 0.002774234 -0.002870709 -0.001617011 10 6 0.003584917 -0.004105180 -0.001440462 11 1 -0.000314316 0.003693684 0.002170323 12 1 -0.002496460 -0.001340814 0.002797620 13 1 -0.003205481 0.000798094 -0.002116880 14 1 -0.003007955 -0.004399997 -0.002106885 15 6 0.008000155 0.011029250 -0.005533943 16 6 0.010569374 -0.006096444 -0.012563208 17 6 0.003007614 -0.014384389 -0.004953583 18 6 -0.007935032 -0.011921844 0.008087103 19 6 -0.010140673 0.001889903 0.011804746 20 6 -0.003736429 0.015683068 0.005477731 21 1 0.001479244 -0.003181473 -0.002190162 22 1 0.002638755 -0.000391845 -0.003166959 23 1 0.001915714 0.003181861 -0.002055796 24 1 -0.000463031 0.003752963 0.001300244 25 1 -0.001721391 0.001750418 0.003066756 26 1 -0.006208896 0.000518264 0.003625311 27 6 0.014588862 -0.002199256 0.003180513 28 6 0.007437051 0.013523584 0.009159106 29 6 -0.005095945 0.014459535 0.001837183 30 6 -0.014500827 0.004201360 -0.006805750 31 6 -0.009190728 -0.010490289 -0.007050882 32 6 0.005141917 -0.016511120 -0.002218118 33 1 -0.000238908 0.004122759 0.000292339 34 1 0.002360620 0.002543243 0.002049634 35 1 0.003530327 -0.001041214 0.001514691 36 1 0.001633927 -0.003718953 -0.000483740 37 1 -0.000752488 -0.003365241 -0.003078670 ------------------------------------------------------------------- Cartesian Forces: Max 0.016511120 RMS 0.005885457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013140498 RMS 0.003390918 Search for a local minimum. Step number 2 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.90D-02 DEPred=-4.13D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 5.0454D-01 9.4747D-01 Trust test= 9.45D-01 RLast= 3.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00275 0.00586 0.00589 0.01043 Eigenvalues --- 0.01480 0.01899 0.01906 0.02808 0.02817 Eigenvalues --- 0.02824 0.02830 0.02830 0.02834 0.02844 Eigenvalues --- 0.02848 0.02855 0.02858 0.02860 0.02863 Eigenvalues --- 0.02863 0.02866 0.02868 0.02871 0.04379 Eigenvalues --- 0.04644 0.04822 0.05081 0.05308 0.05449 Eigenvalues --- 0.05498 0.05519 0.05531 0.07588 0.08754 Eigenvalues --- 0.08915 0.09305 0.13842 0.14823 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16137 0.19360 0.20605 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.23463 0.23478 0.24996 Eigenvalues --- 0.25000 0.27440 0.28596 0.28777 0.30903 Eigenvalues --- 0.31003 0.31817 0.31845 0.32099 0.32142 Eigenvalues --- 0.32163 0.32177 0.32196 0.32217 0.32992 Eigenvalues --- 0.33177 0.33217 0.33239 0.33268 0.33272 Eigenvalues --- 0.33298 0.33314 0.33329 0.33441 0.36963 Eigenvalues --- 0.39052 0.42387 0.42722 0.50218 0.50312 Eigenvalues --- 0.50505 0.50546 0.56023 0.56149 0.56512 Eigenvalues --- 0.56593 0.56678 0.56899 0.56955 0.61317 RFO step: Lambda=-5.15322594D-03 EMin= 2.49381894D-03 Quartic linear search produced a step of 0.34634. Iteration 1 RMS(Cart)= 0.16495592 RMS(Int)= 0.00633232 Iteration 2 RMS(Cart)= 0.01205450 RMS(Int)= 0.00020008 Iteration 3 RMS(Cart)= 0.00006886 RMS(Int)= 0.00019783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90092 0.00253 0.00440 0.00705 0.01122 2.91214 R2 2.69308 0.00440 0.00739 0.00618 0.01370 2.70678 R3 2.08920 -0.00361 -0.00764 -0.00538 -0.01303 2.07617 R4 2.86138 -0.00321 0.00036 -0.01414 -0.01378 2.84759 R5 2.69181 0.00529 0.00889 0.00843 0.01740 2.70921 R6 2.09158 -0.00336 -0.00683 -0.00535 -0.01218 2.07940 R7 2.86056 -0.00300 0.00024 -0.01307 -0.01283 2.84773 R8 2.70183 0.00273 0.00277 0.00232 0.00507 2.70690 R9 2.70828 0.00338 0.00422 0.00203 0.00629 2.71457 R10 2.89489 -0.00223 -0.00467 -0.00440 -0.00907 2.88582 R11 2.89049 -0.00206 -0.00491 -0.00327 -0.00818 2.88231 R12 2.07957 -0.00381 -0.00888 -0.00450 -0.01338 2.06618 R13 2.08052 -0.00389 -0.00861 -0.00519 -0.01380 2.06672 R14 2.08045 -0.00412 -0.00887 -0.00581 -0.01468 2.06578 R15 2.08010 -0.00409 -0.00887 -0.00568 -0.01455 2.06554 R16 2.07923 -0.00381 -0.00887 -0.00453 -0.01339 2.06584 R17 2.08021 -0.00379 -0.00838 -0.00503 -0.01340 2.06680 R18 2.62178 0.01314 0.02786 -0.00292 0.02495 2.64673 R19 2.62157 0.01155 0.02635 -0.00464 0.02171 2.64328 R20 2.61397 0.01141 0.02632 -0.00530 0.02103 2.63499 R21 2.06423 -0.00375 -0.00639 -0.00683 -0.01322 2.05100 R22 2.61463 0.01290 0.02792 -0.00398 0.02394 2.63856 R23 2.06573 -0.00400 -0.00693 -0.00721 -0.01413 2.05160 R24 2.61427 0.01214 0.02757 -0.00535 0.02221 2.63648 R25 2.06643 -0.00424 -0.00736 -0.00770 -0.01506 2.05137 R26 2.61366 0.01228 0.02686 -0.00409 0.02276 2.63643 R27 2.06583 -0.00412 -0.00724 -0.00732 -0.01456 2.05127 R28 2.06684 -0.00388 -0.00619 -0.00765 -0.01384 2.05300 R29 2.62143 0.01278 0.02727 -0.00301 0.02426 2.64570 R30 2.61963 0.01193 0.02688 -0.00458 0.02228 2.64192 R31 2.61301 0.01163 0.02654 -0.00518 0.02138 2.63439 R32 2.06531 -0.00423 -0.00684 -0.00823 -0.01507 2.05024 R33 2.61578 0.01277 0.02798 -0.00432 0.02367 2.63945 R34 2.06608 -0.00408 -0.00714 -0.00730 -0.01444 2.05164 R35 2.61336 0.01257 0.02786 -0.00476 0.02309 2.63646 R36 2.06579 -0.00398 -0.00666 -0.00745 -0.01411 2.05167 R37 2.61460 0.01217 0.02700 -0.00444 0.02255 2.63715 R38 2.06560 -0.00402 -0.00700 -0.00722 -0.01421 2.05139 R39 2.06718 -0.00398 -0.00647 -0.00773 -0.01420 2.05298 A1 1.75890 -0.00006 -0.00160 0.01318 0.01101 1.76991 A2 1.92676 -0.00261 -0.00892 -0.02545 -0.03473 1.89203 A3 2.00736 0.00339 0.00996 0.00677 0.01744 2.02480 A4 1.87377 0.00236 0.00820 0.04850 0.05738 1.93115 A5 1.96440 -0.00232 -0.00458 -0.02812 -0.03268 1.93172 A6 1.92321 -0.00075 -0.00307 -0.01020 -0.01327 1.90994 A7 1.76178 0.00018 0.00137 0.00779 0.00832 1.77011 A8 1.88803 -0.00162 -0.00708 -0.01394 -0.02138 1.86664 A9 2.05292 0.00162 0.00580 -0.00216 0.00425 2.05717 A10 1.88575 0.00152 0.00565 0.04336 0.04959 1.93534 A11 1.95583 -0.00145 -0.00387 -0.02502 -0.02880 1.92703 A12 1.90934 -0.00019 -0.00157 -0.00446 -0.00611 1.90323 A13 1.85605 -0.00006 0.00132 0.02242 0.02320 1.87925 A14 1.86211 0.00006 -0.00119 -0.00588 -0.00729 1.85483 A15 1.92592 0.00087 0.00278 0.00619 0.00909 1.93500 A16 1.89874 -0.00191 -0.00403 -0.00925 -0.01333 1.88541 A17 1.90369 -0.00184 -0.00364 -0.01090 -0.01456 1.88913 A18 1.92217 0.00058 0.00251 0.00274 0.00540 1.92757 A19 1.94925 0.00215 0.00340 0.01617 0.01950 1.96874 A20 1.87482 0.00028 0.00338 0.01510 0.01801 1.89282 A21 1.92505 -0.00089 -0.00266 -0.00270 -0.00539 1.91966 A22 1.93713 -0.00101 -0.00139 -0.00651 -0.00795 1.92918 A23 1.93871 -0.00142 -0.00283 -0.00869 -0.01158 1.92713 A24 1.88956 0.00116 0.00266 0.00767 0.01031 1.89987 A25 1.88811 0.00122 0.00270 0.00659 0.00925 1.89736 A26 1.88359 0.00110 0.00190 0.00452 0.00634 1.88993 A27 1.93292 -0.00141 -0.00303 -0.00810 -0.01118 1.92174 A28 1.92896 -0.00109 -0.00319 -0.00366 -0.00688 1.92208 A29 1.93533 -0.00092 -0.00110 -0.00635 -0.00749 1.92784 A30 1.88809 0.00135 0.00312 0.00743 0.01050 1.89860 A31 1.88656 0.00106 0.00193 0.00427 0.00613 1.89270 A32 1.89045 0.00117 0.00264 0.00722 0.00984 1.90029 A33 2.12415 -0.00068 -0.00079 -0.00267 -0.00347 2.12068 A34 2.09210 -0.00048 -0.00139 -0.00084 -0.00225 2.08985 A35 2.06694 0.00117 0.00218 0.00349 0.00566 2.07260 A36 2.10919 -0.00082 -0.00131 -0.00291 -0.00424 2.10495 A37 2.09869 -0.00064 -0.00158 -0.00411 -0.00574 2.09296 A38 2.07530 0.00145 0.00289 0.00699 0.00982 2.08512 A39 2.09698 0.00002 -0.00010 0.00052 0.00043 2.09741 A40 2.08916 -0.00002 -0.00027 0.00009 -0.00018 2.08899 A41 2.09705 0.00000 0.00037 -0.00062 -0.00026 2.09679 A42 2.08673 0.00028 0.00047 0.00119 0.00165 2.08837 A43 2.09811 -0.00014 -0.00024 -0.00059 -0.00082 2.09729 A44 2.09834 -0.00014 -0.00023 -0.00060 -0.00083 2.09751 A45 2.09417 0.00002 0.00003 0.00011 0.00012 2.09429 A46 2.09467 0.00045 0.00135 0.00189 0.00325 2.09792 A47 2.09434 -0.00047 -0.00138 -0.00199 -0.00337 2.09097 A48 2.11229 -0.00067 -0.00126 -0.00236 -0.00362 2.10867 A49 2.09278 -0.00114 -0.00293 -0.00606 -0.00900 2.08378 A50 2.07812 0.00181 0.00419 0.00842 0.01261 2.09072 A51 2.11006 -0.00066 -0.00143 -0.00172 -0.00314 2.10691 A52 2.10125 -0.00054 -0.00046 -0.00233 -0.00279 2.09846 A53 2.07174 0.00120 0.00189 0.00399 0.00586 2.07760 A54 2.10656 -0.00073 -0.00106 -0.00286 -0.00399 2.10257 A55 2.09159 -0.00089 -0.00207 -0.00534 -0.00749 2.08410 A56 2.08503 0.00162 0.00314 0.00821 0.01127 2.09630 A57 2.09659 0.00008 0.00024 0.00033 0.00059 2.09717 A58 2.09165 -0.00025 -0.00088 -0.00089 -0.00178 2.08988 A59 2.09494 0.00017 0.00064 0.00056 0.00118 2.09612 A60 2.08806 0.00011 -0.00014 0.00102 0.00088 2.08893 A61 2.09728 -0.00002 0.00013 -0.00032 -0.00020 2.09709 A62 2.09785 -0.00009 0.00001 -0.00070 -0.00070 2.09714 A63 2.09419 0.00015 0.00032 0.00071 0.00098 2.09518 A64 2.09626 0.00022 0.00072 0.00086 0.00158 2.09784 A65 2.09273 -0.00037 -0.00104 -0.00155 -0.00259 2.09014 A66 2.10921 -0.00081 -0.00123 -0.00310 -0.00436 2.10484 A67 2.09130 -0.00054 -0.00158 -0.00325 -0.00482 2.08648 A68 2.08268 0.00135 0.00280 0.00633 0.00915 2.09183 D1 -0.72392 0.00062 0.00468 0.06134 0.06587 -0.65805 D2 1.25355 0.00182 0.00909 0.10799 0.11681 1.37036 D3 -2.85678 0.00140 0.00533 0.08829 0.09362 -2.76317 D4 1.25273 0.00230 0.00986 0.11314 0.12259 1.37532 D5 -3.05299 0.00350 0.01427 0.15979 0.17353 -2.87945 D6 -0.88014 0.00308 0.01051 0.14008 0.15034 -0.72979 D7 -2.84112 0.00177 0.00624 0.08334 0.08945 -2.75168 D8 -0.86366 0.00297 0.01066 0.12999 0.14039 -0.72327 D9 1.30919 0.00255 0.00690 0.11029 0.11720 1.42639 D10 0.55309 -0.00023 -0.00242 -0.03806 -0.04098 0.51211 D11 -1.46351 0.00184 0.00516 -0.03311 -0.02889 -1.49240 D12 2.70041 0.00262 0.00620 -0.03582 -0.02988 2.67053 D13 1.18328 0.00122 0.00488 0.07263 0.07724 1.26051 D14 -1.94058 0.00128 0.00495 0.07670 0.08138 -1.85921 D15 -0.81788 0.00065 0.00341 0.07086 0.07475 -0.74313 D16 2.34145 0.00072 0.00348 0.07493 0.07889 2.42034 D17 -2.90874 -0.00028 -0.00186 0.03495 0.03289 -2.87584 D18 0.25059 -0.00021 -0.00178 0.03902 0.03703 0.28762 D19 0.63362 -0.00022 -0.00231 -0.05191 -0.05478 0.57884 D20 -1.34558 0.00096 0.00295 -0.05512 -0.05293 -1.39850 D21 2.83289 0.00108 0.00351 -0.06287 -0.05964 2.77324 D22 0.82633 0.00163 0.00774 0.12537 0.13287 0.95920 D23 -2.31682 0.00142 0.00662 0.11607 0.12250 -2.19432 D24 -1.20369 0.00137 0.00478 0.13613 0.14127 -1.06242 D25 1.93634 0.00116 0.00367 0.12683 0.13089 2.06724 D26 2.98851 0.00051 0.00122 0.10074 0.10179 3.09030 D27 -0.15464 0.00030 0.00011 0.09144 0.09142 -0.06323 D28 -0.30932 0.00028 0.00172 0.02835 0.03030 -0.27902 D29 1.75650 -0.00141 -0.00182 0.01523 0.01352 1.77002 D30 -2.38257 0.00057 0.00157 0.03326 0.03482 -2.34775 D31 -0.18097 0.00028 0.00076 0.00818 0.00910 -0.17187 D32 -2.26128 0.00020 0.00010 0.01000 0.01008 -2.25121 D33 1.87694 -0.00165 -0.00338 -0.00474 -0.00806 1.86887 D34 1.06058 0.00016 0.00073 0.03270 0.03361 1.09420 D35 -3.12846 0.00037 0.00141 0.03630 0.03786 -3.09059 D36 -1.03278 0.00014 0.00097 0.03185 0.03301 -0.99977 D37 3.10077 -0.00035 -0.00125 0.02269 0.02136 3.12214 D38 -1.08827 -0.00014 -0.00057 0.02629 0.02561 -1.06265 D39 1.00741 -0.00037 -0.00101 0.02185 0.02076 1.02817 D40 -1.05373 0.00054 0.00167 0.02928 0.03086 -1.02286 D41 1.04042 0.00075 0.00234 0.03288 0.03511 1.07553 D42 3.13610 0.00052 0.00190 0.02844 0.03026 -3.11683 D43 1.05315 -0.00074 -0.00190 -0.01265 -0.01460 1.03855 D44 -3.13790 -0.00068 -0.00207 -0.01099 -0.01312 3.13217 D45 -1.04124 -0.00054 -0.00159 -0.00850 -0.01016 -1.05140 D46 -0.98200 -0.00004 0.00045 -0.00174 -0.00115 -0.98316 D47 1.11013 0.00003 0.00027 -0.00009 0.00033 1.11046 D48 -3.07639 0.00017 0.00076 0.00241 0.00329 -3.07311 D49 -3.10002 0.00045 0.00109 -0.00066 0.00036 -3.09965 D50 -1.00788 0.00051 0.00091 0.00100 0.00184 -1.00604 D51 1.08878 0.00066 0.00139 0.00350 0.00480 1.09358 D52 -3.12894 -0.00029 -0.00136 -0.01079 -0.01214 -3.14108 D53 0.01479 0.00018 0.00042 0.00476 0.00509 0.01989 D54 0.01419 -0.00009 -0.00026 -0.00161 -0.00186 0.01233 D55 -3.12526 0.00039 0.00151 0.01393 0.01537 -3.10989 D56 3.13585 0.00006 0.00043 0.00299 0.00342 3.13927 D57 -0.00462 0.00018 0.00086 0.00718 0.00802 0.00340 D58 -0.00726 -0.00015 -0.00064 -0.00601 -0.00667 -0.01393 D59 3.13547 -0.00003 -0.00022 -0.00182 -0.00208 3.13339 D60 -0.01093 0.00024 0.00090 0.00720 0.00810 -0.00284 D61 3.13248 0.00024 0.00088 0.00754 0.00843 3.14091 D62 3.12854 -0.00023 -0.00085 -0.00816 -0.00908 3.11946 D63 -0.01123 -0.00023 -0.00086 -0.00781 -0.00874 -0.01997 D64 0.00045 -0.00015 -0.00060 -0.00511 -0.00573 -0.00528 D65 -3.13675 -0.00014 -0.00053 -0.00458 -0.00513 3.14130 D66 3.14021 -0.00015 -0.00058 -0.00545 -0.00607 3.13414 D67 0.00301 -0.00014 -0.00052 -0.00493 -0.00547 -0.00246 D68 0.00642 -0.00008 -0.00029 -0.00240 -0.00270 0.00372 D69 -3.13730 0.00005 0.00024 0.00190 0.00214 -3.13517 D70 -3.13957 -0.00008 -0.00035 -0.00293 -0.00330 3.14031 D71 -0.00010 0.00004 0.00018 0.00137 0.00153 0.00143 D72 -0.00296 0.00023 0.00092 0.00805 0.00898 0.00601 D73 3.13751 0.00011 0.00050 0.00389 0.00435 -3.14133 D74 3.14075 0.00010 0.00038 0.00375 0.00415 -3.13828 D75 -0.00196 -0.00002 -0.00004 -0.00041 -0.00047 -0.00243 D76 -3.12368 0.00030 0.00104 0.01063 0.01171 -3.11197 D77 0.01724 0.00091 0.00311 0.03110 0.03412 0.05136 D78 0.00048 0.00022 0.00095 0.00656 0.00753 0.00801 D79 3.14139 0.00082 0.00302 0.02703 0.02995 -3.11185 D80 3.12930 -0.00060 -0.00229 -0.02029 -0.02261 3.10669 D81 -0.00782 -0.00046 -0.00173 -0.01587 -0.01765 -0.02546 D82 0.00505 -0.00052 -0.00218 -0.01625 -0.01845 -0.01339 D83 -3.13206 -0.00038 -0.00162 -0.01183 -0.01349 3.13764 D84 -0.00518 0.00015 0.00052 0.00497 0.00553 0.00034 D85 3.13696 0.00026 0.00087 0.00892 0.00982 -3.13641 D86 3.13708 -0.00046 -0.00152 -0.01542 -0.01704 3.12004 D87 -0.00396 -0.00034 -0.00117 -0.01148 -0.01274 -0.01671 D88 0.00437 -0.00021 -0.00079 -0.00699 -0.00780 -0.00344 D89 -3.13712 0.00000 0.00002 -0.00016 -0.00016 -3.13728 D90 -3.13777 -0.00033 -0.00114 -0.01094 -0.01211 3.13330 D91 0.00392 -0.00012 -0.00033 -0.00411 -0.00447 -0.00055 D92 0.00111 -0.00008 -0.00042 -0.00257 -0.00302 -0.00191 D93 3.14062 0.00021 0.00084 0.00670 0.00753 -3.13504 D94 -3.14059 -0.00029 -0.00123 -0.00940 -0.01066 3.13194 D95 -0.00108 0.00000 0.00003 -0.00013 -0.00011 -0.00119 D96 -0.00588 0.00046 0.00194 0.01439 0.01631 0.01043 D97 3.13126 0.00032 0.00138 0.00997 0.01130 -3.14063 D98 3.13779 0.00016 0.00068 0.00513 0.00581 -3.13959 D99 -0.00826 0.00002 0.00012 0.00071 0.00080 -0.00746 Item Value Threshold Converged? Maximum Force 0.013140 0.000450 NO RMS Force 0.003391 0.000300 NO Maximum Displacement 0.816534 0.001800 NO RMS Displacement 0.169301 0.001200 NO Predicted change in Energy=-4.563209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080632 -0.009354 0.006897 2 6 0 -0.067647 -0.025068 1.547799 3 8 0 1.338871 0.027541 1.820365 4 6 0 1.952667 0.809865 0.789306 5 8 0 0.993119 0.895386 -0.276269 6 6 0 2.246777 2.224947 1.282367 7 1 0 2.961216 2.191644 2.109374 8 1 0 2.667497 2.832417 0.476097 9 1 0 1.329005 2.705764 1.630950 10 6 0 3.204509 0.074924 0.321168 11 1 0 2.938830 -0.914117 -0.060861 12 1 0 3.696388 0.639437 -0.475358 13 1 0 3.906171 -0.051518 1.150548 14 1 0 -0.566815 0.896774 1.882248 15 6 0 -0.694409 -1.204603 2.245493 16 6 0 -0.295804 -2.517587 1.964716 17 6 0 -0.889009 -3.595311 2.621154 18 6 0 -1.888079 -3.374653 3.571276 19 6 0 -2.285284 -2.069879 3.865022 20 6 0 -1.687944 -0.994214 3.207348 21 1 0 -1.999618 0.020446 3.438842 22 1 0 -3.056922 -1.887816 4.606445 23 1 0 -2.350010 -4.213770 4.082059 24 1 0 -0.569035 -4.607019 2.391546 25 1 0 0.494105 -2.700952 1.243332 26 1 0 0.159061 -1.019577 -0.352348 27 6 0 -1.358055 0.462242 -0.638454 28 6 0 -1.719365 1.814445 -0.604985 29 6 0 -2.919357 2.239752 -1.172902 30 6 0 -3.773568 1.317258 -1.781346 31 6 0 -3.418279 -0.031294 -1.821706 32 6 0 -2.213494 -0.453596 -1.258121 33 1 0 -1.939510 -1.504320 -1.292103 34 1 0 -4.073080 -0.754431 -2.297856 35 1 0 -4.706220 1.649162 -2.227147 36 1 0 -3.185572 3.291906 -1.144512 37 1 0 -1.047091 2.534442 -0.150292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541036 0.000000 3 O 2.303262 1.433651 0.000000 4 C 2.327570 2.313892 1.432431 0.000000 5 O 1.432368 2.302105 2.295338 1.436487 0.000000 6 C 3.469258 3.238762 2.437689 1.527110 2.401819 7 H 4.303213 3.795154 2.720086 2.160802 3.353354 8 H 3.980957 4.098143 3.382252 2.167902 2.668649 9 H 3.463595 3.068386 2.684930 2.166045 2.650995 10 C 3.301215 3.495945 2.393835 1.525255 2.433174 11 H 3.152830 3.523791 2.643028 2.160420 2.665801 12 H 3.862561 4.324662 3.347036 2.160784 2.722648 13 H 4.147808 3.993713 2.654418 2.165331 3.379099 14 H 2.138781 1.100371 2.095480 2.747702 2.663192 15 C 2.610872 1.506954 2.415190 3.631195 3.690121 16 C 3.189136 2.537425 3.028313 4.184393 4.281556 17 C 4.510754 3.817507 4.327791 5.553050 5.666024 18 C 5.224643 4.316034 5.005379 6.324624 6.429474 19 C 4.898099 3.803772 4.659860 5.976051 6.057311 20 C 3.714335 2.513704 3.482717 4.728179 4.784797 21 H 3.932129 2.703817 3.710125 4.823254 4.850160 22 H 5.791612 4.664859 5.545614 6.851570 6.927478 23 H 6.279660 5.401562 6.059028 7.388651 7.501667 24 H 5.202270 4.685891 5.044354 6.186177 6.311421 25 H 3.017249 2.751112 2.913979 3.828757 3.935969 26 H 1.098663 2.156619 2.684975 2.804862 2.090102 27 C 1.506881 2.585019 3.675346 3.622184 2.418018 28 C 2.527072 3.278179 4.292803 4.054262 2.882758 29 C 3.809037 4.545753 5.655620 5.443477 4.233053 30 C 4.312249 5.159350 6.385353 6.297258 5.016427 31 C 3.805806 4.751877 5.991546 6.030919 4.765243 32 C 2.519271 3.558297 4.725238 4.810944 3.614713 33 H 2.716202 3.709056 4.773033 4.983649 3.923114 34 H 4.669762 5.600404 6.845469 6.948900 5.698691 35 H 5.397935 6.210444 7.453532 7.358273 6.070961 36 H 4.675973 5.288886 6.318003 6.025087 4.894754 37 H 2.725739 3.223959 3.982569 3.585464 2.620082 6 7 8 9 10 6 C 0.000000 7 H 1.093377 0.000000 8 H 1.093661 1.778891 0.000000 9 H 1.093161 1.776886 1.772368 0.000000 10 C 2.542391 2.781614 2.813566 3.486311 0.000000 11 H 3.483808 3.788953 3.794530 4.307818 1.093038 12 H 2.775754 3.103331 2.602508 3.782955 1.093194 13 H 2.820151 2.616115 3.210339 3.804625 1.093704 14 H 3.168628 3.765007 4.023027 2.632437 4.163568 15 C 4.619524 4.991655 5.543528 4.445541 4.532305 16 C 5.424200 5.727649 6.294417 5.480401 4.655594 17 C 6.745436 6.969577 7.652822 6.753046 5.959653 18 C 7.327459 7.525721 8.298260 7.147444 6.956813 19 C 6.756864 6.983455 7.749023 6.392255 6.877275 20 C 5.436044 5.741945 6.408798 5.027608 5.780069 21 H 5.248055 5.575972 6.202176 4.643181 6.066779 22 H 7.489562 7.687350 8.491722 7.013622 7.837186 23 H 8.392008 8.551604 9.371610 8.211153 7.961776 24 H 7.472271 7.665776 8.336024 7.593277 6.359772 25 H 5.228562 5.547446 5.994201 5.484513 3.987752 26 H 4.190201 4.921797 4.670806 4.379544 3.305497 27 C 4.448763 5.403470 4.802606 4.171795 4.678449 28 C 4.411450 5.423823 4.631367 3.884123 5.303605 29 C 5.719922 6.734745 5.855201 5.111490 6.664868 30 C 6.815775 7.826849 6.991357 6.293486 7.393073 31 C 6.842423 7.816188 7.107560 6.476806 6.961646 32 C 5.789878 6.716766 6.134286 5.556760 5.668179 33 H 6.169305 7.017643 6.569500 6.078835 5.617615 34 H 7.850814 8.808198 8.123772 7.522698 7.778845 35 H 7.809762 8.825490 7.942249 7.240529 8.458828 36 H 6.044714 7.041403 6.090642 5.331806 7.302762 37 H 3.605255 4.614123 3.778798 2.974560 4.934329 11 12 13 14 15 11 H 0.000000 12 H 1.777423 0.000000 13 H 1.774074 1.779044 0.000000 14 H 4.398244 4.878466 4.630578 0.000000 15 C 4.313245 5.484762 4.867633 2.136355 0.000000 16 C 4.139678 5.644321 4.939733 3.426093 1.400589 17 C 5.388354 6.967593 6.141247 4.563838 2.427853 18 C 6.522707 7.979627 7.104681 4.779502 2.809210 19 C 6.636242 7.871448 7.055230 3.960500 2.429498 20 C 5.665214 6.724744 6.034337 2.566838 1.398764 21 H 6.124508 6.938919 6.334020 2.289947 2.151371 22 H 7.660345 8.821504 7.987483 4.623400 3.409156 23 H 7.484873 8.993476 8.065848 5.842655 3.894749 24 H 5.653048 7.344269 6.505394 5.527308 3.407856 25 H 3.297026 4.936265 4.320915 3.804917 2.157765 26 H 2.796999 3.908983 4.151707 3.031949 2.740698 27 C 4.548758 5.060177 5.583597 2.677465 3.396461 28 C 5.425855 5.543269 6.181454 2.890817 4.276729 29 C 6.745508 6.842197 7.565459 4.083134 5.338482 30 C 7.279793 7.613494 8.333543 4.886920 5.661840 31 C 6.655283 7.271934 7.904573 4.765651 5.033709 32 C 5.309610 6.060871 6.588904 3.794333 3.891907 33 H 5.065817 6.084909 6.499936 4.210231 3.762271 34 H 7.361830 8.101173 8.720896 5.700319 5.679796 35 H 8.349251 8.642461 9.406084 5.881147 6.651549 36 H 7.508211 7.405723 8.169370 4.664314 6.157647 37 H 5.271444 5.118330 5.737088 2.654024 4.454731 16 17 18 19 20 16 C 0.000000 17 C 1.394379 0.000000 18 C 2.418871 1.396267 0.000000 19 C 2.787406 2.413240 1.395167 0.000000 20 C 2.408912 2.783455 2.416399 1.395136 0.000000 21 H 3.393766 3.869853 3.399511 2.152370 1.086400 22 H 3.872870 3.399524 2.156027 1.085487 2.151766 23 H 3.402931 2.156677 1.085540 2.155821 3.401322 24 H 2.150015 1.085660 2.156471 3.399076 3.869090 25 H 1.085345 2.147389 3.398234 3.872533 3.395829 26 H 2.796377 4.071188 5.013182 4.986398 4.010425 27 C 4.096859 5.225780 5.720534 5.249065 4.125565 28 C 5.234157 6.353182 6.663060 5.948883 4.735340 29 C 6.273751 7.250181 7.422419 6.660003 5.582249 30 C 6.390138 7.199723 7.363400 6.750493 5.880459 31 C 5.501682 6.232048 6.527160 6.146412 5.404874 32 C 4.280687 5.164631 5.653454 5.372533 4.528674 33 H 3.786205 4.559537 5.210877 5.199552 4.535257 34 H 5.962052 6.511956 6.788704 6.550395 6.004469 35 H 7.374638 8.098248 8.173270 7.537023 6.755084 36 H 7.195018 8.178521 8.268322 7.392881 6.289070 37 H 5.528173 6.729025 7.033828 6.233429 4.912825 21 22 23 24 25 21 H 0.000000 22 H 2.474400 0.000000 23 H 4.297103 2.486919 0.000000 24 H 4.955485 4.299933 2.486835 0.000000 25 H 4.294756 4.957975 4.293714 2.466122 0.000000 26 H 4.484938 5.973778 6.013508 4.574803 2.342108 27 C 4.151040 5.993154 6.718058 5.958260 4.120365 28 C 4.432777 6.531065 7.661950 7.178974 5.357662 29 C 5.199944 7.103281 8.341865 8.068927 6.473057 30 C 5.663831 7.182615 8.185250 7.923328 6.596038 31 C 5.448728 6.700625 7.313600 6.841560 5.641656 32 C 4.725666 6.096023 6.532616 5.768470 4.317287 33 H 4.970952 6.015691 6.032516 5.007416 3.712525 34 H 6.148933 7.070114 7.459177 7.007943 6.098208 35 H 6.487052 7.869459 8.929266 8.808429 7.616502 36 H 5.754657 7.740774 9.184247 9.041183 7.426720 37 H 4.484347 6.798701 8.071478 7.595390 5.632657 26 27 28 29 30 26 H 0.000000 27 C 2.139926 0.000000 28 C 3.409398 1.400043 0.000000 29 C 4.557761 2.425457 1.394057 0.000000 30 C 4.792536 2.805701 2.418837 1.396738 0.000000 31 C 3.991626 2.426559 2.788095 2.414025 1.395152 32 C 2.601880 1.398042 2.411381 2.785610 2.417337 33 H 2.349918 2.152374 3.396292 3.872000 3.400651 34 H 4.665439 3.406651 3.873618 3.400254 2.156011 35 H 5.857303 3.891393 3.402945 2.157107 1.085697 36 H 5.513890 3.406305 2.150289 1.085682 2.156509 37 H 3.758547 2.151514 1.084939 2.153591 3.402286 31 32 33 34 35 31 C 0.000000 32 C 1.395519 0.000000 33 H 2.153380 1.086390 0.000000 34 H 1.085546 2.151653 2.475075 0.000000 35 H 2.155715 3.402100 4.298074 2.486589 0.000000 36 H 3.399471 3.871256 4.957645 4.300083 2.486579 37 H 3.872874 3.393545 4.290890 4.958359 4.299566 36 37 36 H 0.000000 37 H 2.476959 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.627475 -0.501971 -0.573240 2 6 0 -0.509806 -0.601520 0.461882 3 8 0 -0.910477 -1.969931 0.312657 4 6 0 0.257165 -2.731491 -0.016736 5 8 0 1.252979 -1.782667 -0.430963 6 6 0 0.785375 -3.474657 1.208321 7 1 0 0.039515 -4.192443 1.560385 8 1 0 1.705572 -4.012579 0.963430 9 1 0 1.003887 -2.771317 2.016137 10 6 0 -0.098648 -3.667004 -1.167654 11 1 0 -0.430408 -3.088247 -2.033511 12 1 0 0.774008 -4.259914 -1.454019 13 1 0 -0.905799 -4.344207 -0.874242 14 1 0 -0.059188 -0.430318 1.451048 15 6 0 -1.695118 0.314191 0.296296 16 6 0 -2.427146 0.355362 -0.897056 17 6 0 -3.520536 1.210413 -1.030018 18 6 0 -3.899773 2.034897 0.031097 19 6 0 -3.182886 1.994141 1.227302 20 6 0 -2.090654 1.135869 1.356927 21 1 0 -1.534932 1.106639 2.289978 22 1 0 -3.473623 2.626913 2.059980 23 1 0 -4.750844 2.700717 -0.072630 24 1 0 -4.077075 1.230740 -1.961956 25 1 0 -2.154972 -0.295561 -1.721794 26 1 0 0.180045 -0.398100 -1.571276 27 6 0 1.625834 0.605183 -0.353738 28 6 0 2.558081 0.531320 0.688174 29 6 0 3.456228 1.574509 0.908367 30 6 0 3.432810 2.705381 0.088943 31 6 0 2.509025 2.784254 -0.953579 32 6 0 1.615225 1.735849 -1.175932 33 1 0 0.897786 1.800151 -1.989192 34 1 0 2.487589 3.656622 -1.599276 35 1 0 4.134974 3.516012 0.258000 36 1 0 4.177388 1.502723 1.716748 37 1 0 2.590158 -0.355399 1.312508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4071494 0.3414653 0.2177250 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1403.8961901553 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.56D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997574 0.007464 -0.014778 0.067619 Ang= 7.98 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) = -809.096920899 A.U. after 14 cycles NFock= 14 Conv=0.69D-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 0.001434830 -0.000393066 -0.001519930 2 6 0.000329154 0.002127231 0.001435545 3 8 -0.002379481 0.000800269 -0.000311822 4 6 -0.000126087 -0.000603009 -0.000146607 5 8 -0.001392574 -0.002127214 0.000173203 6 6 -0.000207266 -0.000411443 0.000224132 7 1 0.000645786 0.000298073 0.000494423 8 1 0.000260401 0.000136826 -0.000715509 9 1 -0.000735937 -0.000141698 0.000474791 10 6 -0.000207340 -0.000109430 -0.000142874 11 1 -0.000404614 -0.000471256 -0.000224402 12 1 0.000578597 0.000305793 -0.000570415 13 1 0.000338637 0.000081399 0.000599997 14 1 0.001434054 0.000614941 0.002448161 15 6 0.000119311 0.000173479 0.000045063 16 6 0.000490418 -0.001125976 0.000596014 17 6 0.000197500 0.000980080 -0.000455745 18 6 -0.000092464 0.000839178 0.000091056 19 6 0.000247697 -0.000642145 -0.000353961 20 6 -0.000858835 -0.000454145 -0.001085343 21 1 -0.000059945 0.000635111 0.000170922 22 1 -0.000589362 0.000104181 0.000620747 23 1 -0.000349448 -0.000682371 0.000402122 24 1 0.000217824 -0.000803437 -0.000068564 25 1 0.000798337 0.000428751 -0.000414026 26 1 0.001100180 -0.000401738 -0.001799529 27 6 0.000529240 0.000537208 0.000073015 28 6 -0.000971450 0.000726823 -0.000284737 29 6 0.000439119 -0.000844483 0.000068573 30 6 0.000307377 -0.000230957 0.000027803 31 6 0.000283960 0.000446785 0.000100630 32 6 -0.000866870 0.000149197 0.000913551 33 1 0.000343181 -0.000697045 -0.000213866 34 1 -0.000552399 -0.000530027 -0.000399664 35 1 -0.000723758 0.000206177 -0.000237623 36 1 -0.000259600 0.000839704 -0.000040494 37 1 0.000681826 0.000238234 0.000025364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448161 RMS 0.000736889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309692 RMS 0.000568606 Search for a local minimum. Step number 3 out of a maximum of 216 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= -4.97D-03 DEPred=-4.56D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 8.4853D-01 1.6599D+00 Trust test= 1.09D+00 RLast= 5.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00276 0.00524 0.00586 0.01022 Eigenvalues --- 0.01461 0.01906 0.01911 0.02802 0.02811 Eigenvalues --- 0.02824 0.02828 0.02831 0.02833 0.02844 Eigenvalues --- 0.02848 0.02855 0.02858 0.02860 0.02863 Eigenvalues --- 0.02863 0.02866 0.02868 0.02871 0.04405 Eigenvalues --- 0.04695 0.04915 0.05062 0.05364 0.05554 Eigenvalues --- 0.05585 0.05590 0.05623 0.07632 0.08736 Eigenvalues --- 0.08855 0.09295 0.14388 0.15024 0.15760 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16060 Eigenvalues --- 0.16351 0.19388 0.20393 0.21998 0.22000 Eigenvalues --- 0.22000 0.22001 0.23434 0.23489 0.24978 Eigenvalues --- 0.24995 0.27390 0.28595 0.28793 0.30992 Eigenvalues --- 0.31119 0.31838 0.31895 0.32136 0.32152 Eigenvalues --- 0.32170 0.32188 0.32215 0.32381 0.33171 Eigenvalues --- 0.33217 0.33236 0.33268 0.33272 0.33296 Eigenvalues --- 0.33311 0.33329 0.33423 0.33749 0.37099 Eigenvalues --- 0.39093 0.42389 0.43432 0.50323 0.50424 Eigenvalues --- 0.50547 0.50589 0.55746 0.56097 0.56331 Eigenvalues --- 0.56515 0.56672 0.56762 0.56947 0.57480 RFO step: Lambda=-1.38259181D-03 EMin= 2.49229290D-03 Quartic linear search produced a step of 0.07824. Iteration 1 RMS(Cart)= 0.11230782 RMS(Int)= 0.00412820 Iteration 2 RMS(Cart)= 0.00731387 RMS(Int)= 0.00002693 Iteration 3 RMS(Cart)= 0.00003057 RMS(Int)= 0.00002265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91214 0.00231 0.00088 0.01020 0.01109 2.92322 R2 2.70678 -0.00228 0.00107 -0.00600 -0.00492 2.70186 R3 2.07617 0.00120 -0.00102 0.00370 0.00268 2.07885 R4 2.84759 0.00092 -0.00108 0.00294 0.00186 2.84946 R5 2.70921 -0.00223 0.00136 -0.00481 -0.00343 2.70577 R6 2.07940 0.00061 -0.00095 0.00178 0.00082 2.08022 R7 2.84773 0.00018 -0.00100 0.00044 -0.00056 2.84717 R8 2.70690 -0.00018 0.00040 -0.00045 -0.00005 2.70685 R9 2.71457 0.00040 0.00049 0.00030 0.00077 2.71534 R10 2.88582 0.00004 -0.00071 -0.00002 -0.00073 2.88509 R11 2.88231 0.00044 -0.00064 0.00145 0.00081 2.88312 R12 2.06618 0.00079 -0.00105 0.00231 0.00126 2.06744 R13 2.06672 0.00070 -0.00108 0.00202 0.00094 2.06766 R14 2.06578 0.00071 -0.00115 0.00203 0.00089 2.06666 R15 2.06554 0.00060 -0.00114 0.00168 0.00054 2.06608 R16 2.06584 0.00083 -0.00105 0.00245 0.00140 2.06724 R17 2.06680 0.00066 -0.00105 0.00190 0.00085 2.06765 R18 2.64673 0.00065 0.00195 0.00171 0.00367 2.65040 R19 2.64328 0.00031 0.00170 0.00104 0.00274 2.64602 R20 2.63499 -0.00021 0.00165 0.00000 0.00165 2.63664 R21 2.05100 0.00079 -0.00103 0.00223 0.00120 2.05220 R22 2.63856 0.00075 0.00187 0.00184 0.00371 2.64227 R23 2.05160 0.00083 -0.00111 0.00237 0.00126 2.05286 R24 2.63648 0.00004 0.00174 0.00051 0.00225 2.63873 R25 2.05137 0.00087 -0.00118 0.00247 0.00130 2.05267 R26 2.63643 0.00064 0.00178 0.00167 0.00345 2.63987 R27 2.05127 0.00086 -0.00114 0.00245 0.00131 2.05259 R28 2.05300 0.00064 -0.00108 0.00179 0.00070 2.05370 R29 2.64570 0.00090 0.00190 0.00221 0.00412 2.64981 R30 2.64192 0.00067 0.00174 0.00175 0.00349 2.64541 R31 2.63439 0.00018 0.00167 0.00076 0.00244 2.63682 R32 2.05024 0.00059 -0.00118 0.00160 0.00043 2.05066 R33 2.63945 0.00041 0.00185 0.00117 0.00302 2.64248 R34 2.05164 0.00088 -0.00113 0.00252 0.00139 2.05303 R35 2.63646 0.00014 0.00181 0.00067 0.00247 2.63893 R36 2.05167 0.00078 -0.00110 0.00222 0.00111 2.05278 R37 2.63715 0.00042 0.00176 0.00123 0.00299 2.64014 R38 2.05139 0.00086 -0.00111 0.00246 0.00135 2.05273 R39 2.05298 0.00077 -0.00111 0.00217 0.00106 2.05404 A1 1.76991 -0.00030 0.00086 0.00242 0.00323 1.77314 A2 1.89203 0.00091 -0.00272 0.00995 0.00721 1.89925 A3 2.02480 -0.00081 0.00136 -0.00608 -0.00467 2.02013 A4 1.93115 -0.00045 0.00449 -0.00897 -0.00445 1.92670 A5 1.93172 0.00054 -0.00256 0.00076 -0.00178 1.92994 A6 1.90994 0.00007 -0.00104 0.00148 0.00044 1.91038 A7 1.77011 0.00003 0.00065 0.00057 0.00101 1.77112 A8 1.86664 0.00143 -0.00167 0.02008 0.01842 1.88506 A9 2.05717 -0.00183 0.00033 -0.01546 -0.01514 2.04203 A10 1.93534 -0.00051 0.00388 -0.00730 -0.00341 1.93193 A11 1.92703 0.00025 -0.00225 -0.00683 -0.00917 1.91786 A12 1.90323 0.00059 -0.00048 0.00843 0.00801 1.91124 A13 1.87925 0.00001 0.00181 0.00397 0.00574 1.88499 A14 1.85483 0.00009 -0.00057 0.00124 0.00064 1.85547 A15 1.93500 -0.00042 0.00071 -0.00309 -0.00236 1.93265 A16 1.88541 0.00014 -0.00104 0.00040 -0.00065 1.88476 A17 1.88913 0.00007 -0.00114 -0.00113 -0.00228 1.88685 A18 1.92757 -0.00029 0.00042 -0.00032 0.00012 1.92769 A19 1.96874 0.00039 0.00153 0.00280 0.00431 1.97306 A20 1.89282 0.00011 0.00141 0.00132 0.00264 1.89546 A21 1.91966 0.00060 -0.00042 0.00394 0.00352 1.92319 A22 1.92918 -0.00044 -0.00062 -0.00299 -0.00362 1.92556 A23 1.92713 -0.00056 -0.00091 -0.00404 -0.00495 1.92218 A24 1.89987 -0.00006 0.00081 0.00005 0.00086 1.90073 A25 1.89736 -0.00002 0.00072 0.00008 0.00080 1.89817 A26 1.88993 0.00049 0.00050 0.00303 0.00351 1.89344 A27 1.92174 -0.00038 -0.00087 -0.00277 -0.00366 1.91808 A28 1.92208 0.00044 -0.00054 0.00300 0.00246 1.92454 A29 1.92784 -0.00028 -0.00059 -0.00218 -0.00278 1.92506 A30 1.89860 0.00001 0.00082 0.00069 0.00152 1.90011 A31 1.89270 0.00029 0.00048 0.00145 0.00192 1.89461 A32 1.90029 -0.00007 0.00077 -0.00014 0.00063 1.90092 A33 2.12068 -0.00161 -0.00027 -0.00684 -0.00712 2.11356 A34 2.08985 0.00139 -0.00018 0.00578 0.00560 2.09545 A35 2.07260 0.00022 0.00044 0.00114 0.00158 2.07417 A36 2.10495 -0.00012 -0.00033 -0.00071 -0.00105 2.10390 A37 2.09296 -0.00051 -0.00045 -0.00356 -0.00402 2.08894 A38 2.08512 0.00063 0.00077 0.00419 0.00495 2.09007 A39 2.09741 0.00002 0.00003 0.00000 0.00004 2.09745 A40 2.08899 0.00009 -0.00001 0.00063 0.00062 2.08961 A41 2.09679 -0.00011 -0.00002 -0.00064 -0.00066 2.09613 A42 2.08837 0.00013 0.00013 0.00060 0.00072 2.08910 A43 2.09729 -0.00009 -0.00006 -0.00048 -0.00055 2.09674 A44 2.09751 -0.00004 -0.00006 -0.00011 -0.00018 2.09733 A45 2.09429 -0.00005 0.00001 -0.00018 -0.00018 2.09411 A46 2.09792 -0.00002 0.00025 -0.00016 0.00010 2.09802 A47 2.09097 0.00008 -0.00026 0.00034 0.00007 2.09104 A48 2.10867 -0.00019 -0.00028 -0.00082 -0.00110 2.10757 A49 2.08378 0.00002 -0.00070 -0.00027 -0.00097 2.08281 A50 2.09072 0.00017 0.00099 0.00109 0.00208 2.09280 A51 2.10691 0.00068 -0.00025 0.00266 0.00240 2.10931 A52 2.09846 -0.00039 -0.00022 -0.00185 -0.00208 2.09638 A53 2.07760 -0.00030 0.00046 -0.00096 -0.00050 2.07710 A54 2.10257 -0.00005 -0.00031 -0.00022 -0.00054 2.10204 A55 2.08410 -0.00025 -0.00059 -0.00192 -0.00252 2.08158 A56 2.09630 0.00030 0.00088 0.00202 0.00288 2.09919 A57 2.09717 0.00021 0.00005 0.00087 0.00092 2.09810 A58 2.08988 -0.00003 -0.00014 -0.00001 -0.00015 2.08973 A59 2.09612 -0.00018 0.00009 -0.00087 -0.00078 2.09535 A60 2.08893 -0.00002 0.00007 -0.00035 -0.00028 2.08865 A61 2.09709 0.00003 -0.00002 0.00029 0.00028 2.09736 A62 2.09714 -0.00001 -0.00006 0.00006 0.00000 2.09714 A63 2.09518 0.00000 0.00008 -0.00014 -0.00007 2.09510 A64 2.09784 -0.00006 0.00012 -0.00028 -0.00016 2.09768 A65 2.09014 0.00006 -0.00020 0.00043 0.00022 2.09037 A66 2.10484 0.00016 -0.00034 0.00082 0.00048 2.10532 A67 2.08648 -0.00013 -0.00038 -0.00082 -0.00120 2.08528 A68 2.09183 -0.00004 0.00072 0.00004 0.00075 2.09257 D1 -0.65805 -0.00023 0.00515 0.01130 0.01643 -0.64161 D2 1.37036 -0.00025 0.00914 0.01097 0.02012 1.39048 D3 -2.76317 0.00043 0.00732 0.02793 0.03523 -2.72793 D4 1.37532 -0.00052 0.00959 0.00625 0.01582 1.39114 D5 -2.87945 -0.00054 0.01358 0.00593 0.01951 -2.85995 D6 -0.72979 0.00014 0.01176 0.02289 0.03462 -0.69518 D7 -2.75168 -0.00028 0.00700 0.01184 0.01883 -2.73285 D8 -0.72327 -0.00029 0.01098 0.01151 0.02251 -0.70075 D9 1.42639 0.00038 0.00917 0.02848 0.03763 1.46402 D10 0.51211 -0.00014 -0.00321 -0.00627 -0.00949 0.50262 D11 -1.49240 -0.00085 -0.00226 -0.01528 -0.01758 -1.50999 D12 2.67053 -0.00100 -0.00234 -0.01162 -0.01397 2.65656 D13 1.26051 -0.00004 0.00604 0.05612 0.06214 1.32265 D14 -1.85921 0.00012 0.00637 0.06425 0.07060 -1.78861 D15 -0.74313 0.00048 0.00585 0.05636 0.06224 -0.68089 D16 2.42034 0.00064 0.00617 0.06449 0.07070 2.49104 D17 -2.87584 0.00064 0.00257 0.06611 0.06867 -2.80717 D18 0.28762 0.00080 0.00290 0.07424 0.07713 0.36476 D19 0.57884 -0.00010 -0.00429 -0.01338 -0.01769 0.56115 D20 -1.39850 -0.00154 -0.00414 -0.03369 -0.03785 -1.43635 D21 2.77324 -0.00212 -0.00467 -0.03489 -0.03958 2.73367 D22 0.95920 0.00014 0.01040 0.11623 0.12667 1.08587 D23 -2.19432 0.00031 0.00958 0.12444 0.13406 -2.06026 D24 -1.06242 0.00114 0.01105 0.13108 0.14209 -0.92034 D25 2.06724 0.00130 0.01024 0.13929 0.14948 2.21672 D26 3.09030 0.00122 0.00796 0.13902 0.14699 -3.04590 D27 -0.06323 0.00139 0.00715 0.14723 0.15438 0.09116 D28 -0.27902 -0.00022 0.00237 0.00822 0.01063 -0.26840 D29 1.77002 -0.00030 0.00106 0.00597 0.00705 1.77707 D30 -2.34775 0.00001 0.00272 0.00773 0.01047 -2.33728 D31 -0.17187 -0.00029 0.00071 -0.00237 -0.00163 -0.17349 D32 -2.25121 0.00012 0.00079 0.00116 0.00197 -2.24924 D33 1.86887 -0.00022 -0.00063 -0.00136 -0.00197 1.86690 D34 1.09420 0.00019 0.00263 0.03133 0.03397 1.12817 D35 -3.09059 0.00022 0.00296 0.03202 0.03499 -3.05560 D36 -0.99977 0.00018 0.00258 0.03127 0.03387 -0.96590 D37 3.12214 0.00010 0.00167 0.03045 0.03211 -3.12894 D38 -1.06265 0.00013 0.00200 0.03115 0.03313 -1.02952 D39 1.02817 0.00009 0.00162 0.03039 0.03201 1.06018 D40 -1.02286 0.00004 0.00241 0.03108 0.03349 -0.98937 D41 1.07553 0.00007 0.00275 0.03178 0.03451 1.11005 D42 -3.11683 0.00003 0.00237 0.03102 0.03339 -3.08344 D43 1.03855 0.00004 -0.00114 0.00425 0.00310 1.04165 D44 3.13217 0.00010 -0.00103 0.00525 0.00421 3.13638 D45 -1.05140 0.00011 -0.00079 0.00561 0.00480 -1.04660 D46 -0.98316 0.00002 -0.00009 0.00270 0.00263 -0.98052 D47 1.11046 0.00007 0.00003 0.00371 0.00375 1.11421 D48 -3.07311 0.00009 0.00026 0.00406 0.00433 -3.06877 D49 -3.09965 -0.00014 0.00003 0.00246 0.00249 -3.09717 D50 -1.00604 -0.00008 0.00014 0.00346 0.00360 -1.00243 D51 1.09358 -0.00007 0.00038 0.00382 0.00419 1.09777 D52 -3.14108 0.00015 -0.00095 0.00609 0.00512 -3.13596 D53 0.01989 0.00025 0.00040 0.01043 0.01079 0.03068 D54 0.01233 -0.00002 -0.00015 -0.00207 -0.00221 0.01011 D55 -3.10989 0.00008 0.00120 0.00227 0.00346 -3.10643 D56 3.13927 -0.00013 0.00027 -0.00637 -0.00613 3.13314 D57 0.00340 -0.00016 0.00063 -0.00732 -0.00672 -0.00332 D58 -0.01393 0.00001 -0.00052 0.00156 0.00104 -0.01289 D59 3.13339 -0.00001 -0.00016 0.00061 0.00045 3.13384 D60 -0.00284 0.00002 0.00063 0.00121 0.00184 -0.00100 D61 3.14091 0.00007 0.00066 0.00275 0.00342 -3.13886 D62 3.11946 -0.00010 -0.00071 -0.00319 -0.00393 3.11553 D63 -0.01997 -0.00005 -0.00068 -0.00165 -0.00236 -0.02233 D64 -0.00528 0.00000 -0.00045 0.00021 -0.00024 -0.00553 D65 3.14130 0.00002 -0.00040 0.00044 0.00004 3.14134 D66 3.13414 -0.00005 -0.00047 -0.00134 -0.00182 3.13232 D67 -0.00246 -0.00003 -0.00043 -0.00111 -0.00154 -0.00400 D68 0.00372 -0.00001 -0.00021 -0.00072 -0.00093 0.00279 D69 -3.13517 0.00002 0.00017 0.00038 0.00055 -3.13462 D70 3.14031 -0.00003 -0.00026 -0.00095 -0.00121 3.13910 D71 0.00143 0.00001 0.00012 0.00015 0.00027 0.00170 D72 0.00601 0.00000 0.00070 -0.00018 0.00052 0.00653 D73 -3.14133 0.00003 0.00034 0.00077 0.00110 -3.14023 D74 -3.13828 -0.00003 0.00032 -0.00128 -0.00096 -3.13924 D75 -0.00243 0.00000 -0.00004 -0.00033 -0.00038 -0.00281 D76 -3.11197 0.00010 0.00092 0.00503 0.00596 -3.10601 D77 0.05136 0.00025 0.00267 0.01100 0.01366 0.06502 D78 0.00801 -0.00006 0.00059 -0.00302 -0.00243 0.00558 D79 -3.11185 0.00009 0.00234 0.00295 0.00528 -3.10657 D80 3.10669 -0.00008 -0.00177 -0.00474 -0.00651 3.10018 D81 -0.02546 -0.00021 -0.00138 -0.00951 -0.01088 -0.03634 D82 -0.01339 0.00007 -0.00144 0.00321 0.00176 -0.01164 D83 3.13764 -0.00007 -0.00106 -0.00156 -0.00262 3.13502 D84 0.00034 0.00004 0.00043 0.00191 0.00235 0.00269 D85 -3.13641 0.00005 0.00077 0.00241 0.00318 -3.13323 D86 3.12004 -0.00012 -0.00133 -0.00415 -0.00550 3.11455 D87 -0.01671 -0.00010 -0.00100 -0.00366 -0.00467 -0.02138 D88 -0.00344 -0.00003 -0.00061 -0.00096 -0.00157 -0.00501 D89 -3.13728 -0.00004 -0.00001 -0.00144 -0.00145 -3.13874 D90 3.13330 -0.00005 -0.00095 -0.00145 -0.00240 3.13090 D91 -0.00055 -0.00005 -0.00035 -0.00193 -0.00228 -0.00283 D92 -0.00191 0.00004 -0.00024 0.00114 0.00090 -0.00101 D93 -3.13504 0.00003 0.00059 0.00070 0.00129 -3.13375 D94 3.13194 0.00005 -0.00083 0.00162 0.00079 3.13272 D95 -0.00119 0.00004 -0.00001 0.00118 0.00117 -0.00002 D96 0.01043 -0.00006 0.00128 -0.00229 -0.00101 0.00942 D97 -3.14063 0.00007 0.00088 0.00248 0.00337 -3.13726 D98 -3.13959 -0.00005 0.00045 -0.00186 -0.00140 -3.14099 D99 -0.00746 0.00009 0.00006 0.00292 0.00298 -0.00448 Item Value Threshold Converged? Maximum Force 0.002310 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.486411 0.001800 NO RMS Displacement 0.114404 0.001200 NO Predicted change in Energy=-8.080388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096981 -0.005929 0.013891 2 6 0 -0.080073 -0.011309 1.560693 3 8 0 1.325078 0.042775 1.830458 4 6 0 1.948046 0.796820 0.783985 5 8 0 0.988138 0.876700 -0.282256 6 6 0 2.257234 2.216927 1.251524 7 1 0 2.997021 2.196534 2.057273 8 1 0 2.651991 2.812420 0.422829 9 1 0 1.347403 2.697872 1.621559 10 6 0 3.188640 0.034579 0.328328 11 1 0 2.903674 -0.955847 -0.036651 12 1 0 3.692141 0.577083 -0.477199 13 1 0 3.885819 -0.089092 1.162489 14 1 0 -0.578713 0.905954 1.909637 15 6 0 -0.688063 -1.206732 2.247226 16 6 0 -0.158167 -2.492742 2.067012 17 6 0 -0.734490 -3.592687 2.703173 18 6 0 -1.848963 -3.421970 3.530124 19 6 0 -2.378861 -2.144377 3.721889 20 6 0 -1.797443 -1.044752 3.086060 21 1 0 -2.210077 -0.050785 3.237180 22 1 0 -3.240439 -2.001356 4.367659 23 1 0 -2.297261 -4.278786 4.024879 24 1 0 -0.311637 -4.582492 2.556234 25 1 0 0.721902 -2.629622 1.445649 26 1 0 0.125222 -1.021111 -0.346952 27 6 0 -1.370580 0.486832 -0.625482 28 6 0 -1.673413 1.855435 -0.663481 29 6 0 -2.874047 2.298587 -1.219434 30 6 0 -3.789205 1.379368 -1.741803 31 6 0 -3.493201 0.015011 -1.709982 32 6 0 -2.287398 -0.426408 -1.159458 33 1 0 -2.057620 -1.488608 -1.139565 34 1 0 -4.194790 -0.705836 -2.119998 35 1 0 -4.722519 1.725302 -2.176859 36 1 0 -3.093537 3.362161 -1.249971 37 1 0 -0.951414 2.569351 -0.280568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546903 0.000000 3 O 2.307497 1.431834 0.000000 4 C 2.328001 2.317243 1.432403 0.000000 5 O 1.429762 2.307833 2.296196 1.436897 0.000000 6 C 3.466288 3.244014 2.435367 1.526726 2.399853 7 H 4.312668 3.819643 2.735967 2.163518 3.354246 8 H 3.958178 4.090520 3.378320 2.165321 2.648125 9 H 3.461414 3.062851 2.663396 2.162476 2.658994 10 C 3.300882 3.493611 2.393601 1.525683 2.433966 11 H 3.147830 3.513746 2.641081 2.158358 2.662298 12 H 3.865038 4.327680 3.348694 2.163501 2.727527 13 H 4.145949 3.986592 2.649710 2.164040 3.378845 14 H 2.158112 1.100807 2.091834 2.768305 2.694489 15 C 2.603668 1.506657 2.405764 3.619995 3.680844 16 C 3.225413 2.533766 2.947002 4.111388 4.264529 17 C 4.528077 3.815729 4.268493 5.490633 5.644080 18 C 5.206023 4.317435 4.996786 6.305295 6.407959 19 C 4.850689 3.808566 4.698969 6.000337 6.041255 20 C 3.661822 2.518751 3.536862 4.766511 4.774619 21 H 3.854449 2.710919 3.805909 4.901692 4.845125 22 H 5.728730 4.671965 5.608905 6.898760 6.912726 23 H 6.259917 5.403656 6.050844 7.368026 7.478254 24 H 5.239705 4.684062 4.959706 6.097871 6.288816 25 H 3.099074 2.740795 2.766515 3.698882 3.918012 26 H 1.100080 2.168168 2.704186 2.811864 2.085783 27 C 1.507868 2.587066 3.673609 3.618835 2.415233 28 C 2.531530 3.312161 4.300745 4.041137 2.861312 29 C 3.813657 4.568480 5.658903 5.433376 4.220964 30 C 4.316715 5.157337 6.379924 6.295635 5.020554 31 C 3.808738 4.727309 5.979239 6.036412 4.781559 32 C 2.520214 3.527578 4.712719 4.817909 3.632728 33 H 2.715309 3.658483 4.754873 4.996858 3.950481 34 H 4.672835 5.564238 6.829016 6.958845 5.722277 35 H 5.402975 6.207850 7.447342 7.356977 6.076285 36 H 4.681957 5.325513 6.327047 6.011282 4.875865 37 H 2.729254 3.287747 4.002803 3.561181 2.574283 6 7 8 9 10 6 C 0.000000 7 H 1.094044 0.000000 8 H 1.094157 1.780384 0.000000 9 H 1.093630 1.778321 1.775394 0.000000 10 C 2.546065 2.774890 2.830781 3.486507 0.000000 11 H 3.484791 3.785596 3.804511 4.303638 1.093325 12 H 2.781461 3.086966 2.624632 3.794776 1.093937 13 H 2.824524 2.610495 3.238548 3.797561 1.094155 14 H 3.192860 3.804375 4.035177 2.646485 4.177653 15 C 4.624676 5.019775 5.535157 4.447529 4.500205 16 C 5.355386 5.651957 6.224554 5.422882 4.539988 17 C 6.693975 6.917835 7.595631 6.713814 5.847041 18 C 7.338258 7.564420 8.293461 7.163229 6.897585 19 C 6.827668 7.107360 7.795069 6.460945 6.874676 20 C 5.517651 5.878029 6.462819 5.103142 5.799230 21 H 5.389083 5.792797 6.305412 4.777135 6.133095 22 H 7.597935 7.865499 8.570581 7.118435 7.860934 23 H 8.404118 8.592477 9.367767 8.230023 7.897133 24 H 7.384678 7.559853 8.247377 7.525273 6.207484 25 H 5.087628 5.370477 5.864062 5.366972 3.798838 26 H 4.193505 4.937688 4.655436 4.381734 3.309836 27 C 4.435923 5.403350 4.763233 4.162370 4.679827 28 C 4.387243 5.415884 4.561251 3.880262 5.285713 29 C 5.695818 6.724334 5.787759 5.104049 6.654132 30 C 6.798599 7.820077 6.944659 6.279762 7.401637 31 C 6.832749 7.815001 7.080803 6.459749 6.985850 32 C 5.783921 6.719544 6.114835 5.541387 5.693243 33 H 6.169786 7.024916 6.566609 6.061733 5.656682 34 H 7.844636 8.808830 8.106942 7.503358 7.813934 35 H 7.791819 8.817098 7.894530 7.226190 8.468822 36 H 6.016626 7.027905 6.009290 5.330001 7.282142 37 H 3.573084 4.603763 3.679453 2.986497 4.892430 11 12 13 14 15 11 H 0.000000 12 H 1.779224 0.000000 13 H 1.775896 1.780414 0.000000 14 H 4.402427 4.903604 4.634694 0.000000 15 C 4.263756 5.458083 4.831787 2.142280 0.000000 16 C 4.020239 5.542717 4.790566 3.428230 1.402529 17 C 5.262680 6.862712 5.999678 4.570748 2.429573 18 C 6.433600 7.921799 7.042834 4.792749 2.810836 19 C 6.591237 7.867385 7.072549 3.978607 2.431586 20 C 5.644442 6.742603 6.075597 2.583511 1.400216 21 H 6.139019 7.001929 6.439391 2.310642 2.152382 22 H 7.631590 8.842040 8.044465 4.645332 3.412080 23 H 7.388347 8.928668 7.998581 5.857404 3.897061 24 H 5.496711 7.200915 6.304904 5.532853 3.410710 25 H 3.123918 4.775209 4.067535 3.795679 2.157578 26 H 2.796488 3.910767 4.158023 3.049803 2.725004 27 C 4.549428 5.065696 5.581958 2.688782 3.403886 28 C 5.407952 5.518881 6.166069 2.953103 4.338201 29 C 6.735902 6.828566 7.554492 4.122993 5.392913 30 C 7.290776 7.629773 8.336503 4.885120 5.676033 31 C 6.683010 7.311965 7.919082 4.731772 5.002094 32 C 5.337437 6.101423 6.604077 3.756879 3.843471 33 H 5.110254 6.145369 6.525532 4.149546 3.664082 34 H 7.402097 8.157717 8.743645 5.649056 5.623226 35 H 8.362289 8.661048 9.409928 5.877236 6.666796 36 H 7.488918 7.375586 8.151228 4.726565 6.236303 37 H 5.229553 5.056718 5.705134 2.775390 4.551691 16 17 18 19 20 16 C 0.000000 17 C 1.395252 0.000000 18 C 2.421353 1.398229 0.000000 19 C 2.791318 2.416473 1.396356 0.000000 20 C 2.412956 2.787193 2.418887 1.396961 0.000000 21 H 3.397467 3.873963 3.403103 2.155588 1.086773 22 H 3.877478 3.403326 2.157733 1.086181 2.154026 23 H 3.405718 2.158679 1.086226 2.157351 3.404435 24 H 2.151731 1.086329 2.158389 3.402436 3.873492 25 H 1.085979 2.151729 3.403263 3.877043 3.398508 26 H 2.841344 4.081100 4.969231 4.907915 3.934815 27 C 4.194918 5.303493 5.725090 5.180688 4.037760 28 C 5.353336 6.472864 6.743007 5.977258 4.741890 29 C 6.413546 7.394029 7.505590 6.663469 5.556462 30 C 6.533357 7.335559 7.389899 6.652652 5.757754 31 C 5.628229 6.332607 6.478817 5.950625 5.196220 32 C 4.383317 5.230369 5.581917 5.175648 4.318197 33 H 3.859838 4.576512 5.058402 4.915991 4.256830 34 H 6.084276 6.600800 6.693591 6.284476 5.741530 35 H 7.525665 8.246216 8.204961 7.433866 6.627788 36 H 7.341571 8.340405 8.391824 7.453329 6.316795 37 H 5.636059 6.849852 7.157017 6.346377 5.011156 21 22 23 24 25 21 H 0.000000 22 H 2.478782 0.000000 23 H 4.301635 2.488728 0.000000 24 H 4.960255 4.303650 2.488345 0.000000 25 H 4.296101 4.963165 4.299711 2.472914 0.000000 26 H 4.386474 5.875042 5.966053 4.615493 2.481280 27 C 3.989229 5.883784 6.722776 6.078053 4.287231 28 C 4.374567 6.530144 7.745874 7.325837 5.504697 29 C 5.081517 7.059700 8.431924 8.256565 6.657383 30 C 5.415649 7.003997 8.215548 8.130829 6.825096 31 C 5.111276 6.408381 7.263305 7.032779 5.892298 32 C 4.413332 5.825613 6.458968 5.914645 4.549353 33 H 4.609390 5.656102 5.874863 5.126354 3.963708 34 H 5.750437 6.684224 7.357044 7.209332 6.370921 35 H 6.227251 7.675627 8.966186 9.035834 7.856820 36 H 5.706419 7.768312 9.318915 9.238164 7.597723 37 H 4.563320 6.909198 8.200314 7.720467 5.727925 26 27 28 29 30 26 H 0.000000 27 C 2.142171 0.000000 28 C 3.407314 1.402221 0.000000 29 C 4.558205 2.428095 1.395346 0.000000 30 C 4.799026 2.809367 2.421982 1.398338 0.000000 31 C 4.003047 2.429872 2.791766 2.416342 1.396460 32 C 2.614302 1.399891 2.414494 2.788073 2.419789 33 H 2.368879 2.153757 3.399543 3.875019 3.403875 34 H 4.680341 3.410601 3.878001 3.403224 2.157685 35 H 5.864463 3.895647 3.406508 2.159205 1.086286 36 H 5.512615 3.409704 2.151964 1.086416 2.158083 37 H 3.748995 2.152103 1.085164 2.156687 3.406513 31 32 33 34 35 31 C 0.000000 32 C 1.397100 0.000000 33 H 2.155722 1.086950 0.000000 34 H 1.086260 2.153801 2.478200 0.000000 35 H 2.157380 3.405110 4.301962 2.488406 0.000000 36 H 3.402169 3.874444 4.961378 4.303291 2.488375 37 H 3.876669 3.395862 4.292854 4.962846 4.304599 36 37 36 H 0.000000 37 H 2.481327 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.599555 -0.511585 -0.572700 2 6 0 -0.512322 -0.574343 0.500940 3 8 0 -0.949264 -1.932466 0.379560 4 6 0 0.179648 -2.728495 0.000517 5 8 0 1.186487 -1.809976 -0.454754 6 6 0 0.736495 -3.484550 1.204342 7 1 0 -0.000427 -4.204932 1.571668 8 1 0 1.649057 -4.020927 0.927377 9 1 0 0.976410 -2.785063 2.010063 10 6 0 -0.253819 -3.650211 -1.135377 11 1 0 -0.600551 -3.055947 -1.985075 12 1 0 0.584943 -4.273719 -1.458508 13 1 0 -1.071802 -4.298478 -0.807005 14 1 0 -0.046771 -0.401863 1.483431 15 6 0 -1.683171 0.358050 0.328402 16 6 0 -2.522826 0.267024 -0.791323 17 6 0 -3.599974 1.140828 -0.942799 18 6 0 -3.853670 2.118000 0.024577 19 6 0 -3.027913 2.211322 1.146730 20 6 0 -1.952233 1.332777 1.296966 21 1 0 -1.311096 1.405675 2.171440 22 1 0 -3.221255 2.963067 1.906525 23 1 0 -4.692291 2.798082 -0.094126 24 1 0 -4.243346 1.056794 -1.814074 25 1 0 -2.346489 -0.504959 -1.534490 26 1 0 0.132012 -0.390624 -1.561107 27 6 0 1.641045 0.560759 -0.375112 28 6 0 2.646638 0.417208 0.591532 29 6 0 3.580699 1.433400 0.796164 30 6 0 3.519965 2.607776 0.039525 31 6 0 2.522996 2.756656 -0.926905 32 6 0 1.592943 1.735185 -1.135443 33 1 0 0.820389 1.851883 -1.891090 34 1 0 2.472428 3.662363 -1.524482 35 1 0 4.249090 3.397346 0.197552 36 1 0 4.359725 1.306845 1.542757 37 1 0 2.707842 -0.504819 1.160479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4117508 0.3424276 0.2161832 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1404.3840868244 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.63D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.006373 -0.009947 0.013178 Ang= 2.03 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) = -809.098036349 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0096 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 0.000824948 0.000969988 -0.001432569 2 6 0.001663964 -0.000152575 0.001000905 3 8 -0.001244594 0.000980426 -0.001040894 4 6 -0.000442006 -0.000434330 -0.000251786 5 8 -0.000307333 -0.001261225 0.000845897 6 6 0.000034065 -0.000377263 -0.000050081 7 1 0.000241319 0.000269393 0.000231889 8 1 0.000191577 0.000183573 -0.000257302 9 1 -0.000254407 0.000114740 0.000267049 10 6 -0.000347569 0.000337545 0.000048759 11 1 0.000002723 -0.000345857 -0.000304073 12 1 0.000240419 0.000046056 -0.000204240 13 1 0.000279058 -0.000046863 0.000206774 14 1 0.000686791 0.000122194 0.000615014 15 6 -0.001394049 -0.001052792 0.001292928 16 6 -0.000411044 -0.000533900 0.001028011 17 6 -0.000496230 0.001714571 -0.000122708 18 6 0.000237580 0.001335594 -0.000434619 19 6 0.001048354 -0.000514761 -0.001088869 20 6 0.000105858 -0.001442357 -0.001511927 21 1 -0.000173822 0.000327325 0.000271986 22 1 -0.000261308 0.000025724 0.000255262 23 1 -0.000112846 -0.000291669 0.000226711 24 1 0.000118263 -0.000341394 0.000004813 25 1 0.000234933 0.000508802 -0.000057646 26 1 0.000389320 -0.000267379 -0.000005074 27 6 -0.001452595 0.000887169 -0.000226498 28 6 -0.000927123 -0.000706211 -0.000875875 29 6 0.000322867 -0.001659734 -0.000008351 30 6 0.001225062 -0.000440824 0.000603589 31 6 0.001039068 0.000920781 0.000466751 32 6 -0.000693859 0.001209028 0.000672741 33 1 0.000046810 -0.000376688 -0.000083840 34 1 -0.000229174 -0.000221538 -0.000136454 35 1 -0.000317717 0.000122137 -0.000096160 36 1 -0.000098614 0.000361286 -0.000031632 37 1 0.000231313 0.000031029 0.000181519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714571 RMS 0.000676371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537296 RMS 0.000433897 Search for a local minimum. Step number 4 out of a maximum of 216 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 DE= -1.12D-03 DEPred=-8.08D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 1.4270D+00 1.2482D+00 Trust test= 1.38D+00 RLast= 4.16D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00258 0.00277 0.00587 0.01028 Eigenvalues --- 0.01457 0.01901 0.01919 0.02794 0.02818 Eigenvalues --- 0.02824 0.02830 0.02832 0.02841 0.02845 Eigenvalues --- 0.02848 0.02855 0.02858 0.02860 0.02863 Eigenvalues --- 0.02863 0.02866 0.02868 0.02871 0.04545 Eigenvalues --- 0.04689 0.04888 0.05342 0.05575 0.05590 Eigenvalues --- 0.05603 0.05635 0.05930 0.07663 0.08779 Eigenvalues --- 0.09048 0.09387 0.13568 0.14939 0.15783 Eigenvalues --- 0.15993 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16085 Eigenvalues --- 0.16381 0.19531 0.20333 0.21995 0.22000 Eigenvalues --- 0.22000 0.22008 0.23426 0.23493 0.24811 Eigenvalues --- 0.24995 0.27618 0.28600 0.28787 0.31021 Eigenvalues --- 0.31056 0.31837 0.31940 0.32135 0.32145 Eigenvalues --- 0.32168 0.32186 0.32216 0.32341 0.33168 Eigenvalues --- 0.33217 0.33235 0.33265 0.33272 0.33297 Eigenvalues --- 0.33308 0.33325 0.33347 0.33540 0.37471 Eigenvalues --- 0.39129 0.42414 0.43006 0.50352 0.50433 Eigenvalues --- 0.50582 0.50661 0.56001 0.56174 0.56513 Eigenvalues --- 0.56592 0.56678 0.56854 0.56962 0.61322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.70097505D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.42907 -1.42907 Iteration 1 RMS(Cart)= 0.19552807 RMS(Int)= 0.03882189 Iteration 2 RMS(Cart)= 0.12958360 RMS(Int)= 0.00734983 Iteration 3 RMS(Cart)= 0.01518593 RMS(Int)= 0.00012619 Iteration 4 RMS(Cart)= 0.00018086 RMS(Int)= 0.00010369 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92322 0.00026 0.01584 -0.00206 0.01376 2.93699 R2 2.70186 -0.00107 -0.00704 -0.00305 -0.01011 2.69175 R3 2.07885 0.00033 0.00383 -0.00054 0.00329 2.08214 R4 2.84946 0.00057 0.00266 0.00233 0.00500 2.85445 R5 2.70577 -0.00108 -0.00491 -0.00250 -0.00744 2.69834 R6 2.08022 -0.00001 0.00118 -0.00203 -0.00085 2.07937 R7 2.84717 0.00060 -0.00080 0.00399 0.00319 2.85036 R8 2.70685 -0.00021 -0.00008 0.00037 0.00033 2.70718 R9 2.71534 -0.00042 0.00111 -0.00197 -0.00082 2.71452 R10 2.88509 0.00028 -0.00104 0.00171 0.00067 2.88577 R11 2.88312 0.00022 0.00116 0.00036 0.00152 2.88464 R12 2.06744 0.00033 0.00180 0.00012 0.00193 2.06937 R13 2.06766 0.00036 0.00134 0.00050 0.00184 2.06950 R14 2.06666 0.00035 0.00127 0.00040 0.00166 2.06832 R15 2.06608 0.00041 0.00077 0.00102 0.00179 2.06788 R16 2.06724 0.00028 0.00201 -0.00031 0.00169 2.06894 R17 2.06765 0.00034 0.00122 0.00045 0.00167 2.06932 R18 2.65040 -0.00108 0.00524 -0.00329 0.00200 2.65240 R19 2.64602 -0.00130 0.00392 -0.00411 -0.00014 2.64588 R20 2.63664 -0.00133 0.00236 -0.00364 -0.00128 2.63536 R21 2.05220 0.00016 0.00171 -0.00098 0.00073 2.05294 R22 2.64227 -0.00082 0.00530 -0.00217 0.00308 2.64535 R23 2.05286 0.00036 0.00180 0.00033 0.00213 2.05500 R24 2.63873 -0.00133 0.00321 -0.00377 -0.00061 2.63812 R25 2.05267 0.00038 0.00185 0.00037 0.00222 2.05489 R26 2.63987 -0.00093 0.00493 -0.00269 0.00224 2.64211 R27 2.05259 0.00036 0.00188 0.00025 0.00213 2.05471 R28 2.05370 0.00040 0.00101 0.00099 0.00199 2.05569 R29 2.64981 -0.00118 0.00588 -0.00397 0.00192 2.65174 R30 2.64541 -0.00090 0.00499 -0.00261 0.00240 2.64781 R31 2.63682 -0.00111 0.00348 -0.00307 0.00041 2.63723 R32 2.05066 0.00024 0.00061 -0.00017 0.00044 2.05110 R33 2.64248 -0.00115 0.00432 -0.00331 0.00100 2.64347 R34 2.05303 0.00038 0.00198 0.00035 0.00233 2.05536 R35 2.63893 -0.00114 0.00353 -0.00299 0.00053 2.63946 R36 2.05278 0.00035 0.00159 0.00036 0.00195 2.05473 R37 2.64014 -0.00117 0.00427 -0.00347 0.00080 2.64094 R38 2.05273 0.00034 0.00193 0.00016 0.00209 2.05482 R39 2.05404 0.00037 0.00151 0.00057 0.00208 2.05612 A1 1.77314 0.00005 0.00462 0.00385 0.00831 1.78145 A2 1.89925 -0.00005 0.01031 -0.01705 -0.00679 1.89246 A3 2.02013 -0.00092 -0.00667 -0.01106 -0.01767 2.00246 A4 1.92670 -0.00004 -0.00635 0.00906 0.00273 1.92943 A5 1.92994 0.00059 -0.00255 0.01332 0.01090 1.94084 A6 1.91038 0.00036 0.00063 0.00252 0.00293 1.91331 A7 1.77112 -0.00016 0.00145 0.00170 0.00264 1.77376 A8 1.88506 0.00041 0.02632 -0.01068 0.01576 1.90083 A9 2.04203 -0.00154 -0.02163 -0.01760 -0.03914 2.00289 A10 1.93193 -0.00023 -0.00487 0.00504 0.00008 1.93201 A11 1.91786 0.00114 -0.01310 0.02298 0.00966 1.92751 A12 1.91124 0.00035 0.01144 -0.00065 0.01089 1.92213 A13 1.88499 0.00024 0.00820 0.00373 0.01168 1.89666 A14 1.85547 -0.00018 0.00092 -0.00089 -0.00004 1.85543 A15 1.93265 -0.00005 -0.00337 0.00091 -0.00239 1.93025 A16 1.88476 0.00027 -0.00093 0.00324 0.00228 1.88704 A17 1.88685 0.00023 -0.00325 0.00032 -0.00299 1.88386 A18 1.92769 -0.00012 0.00018 -0.00188 -0.00162 1.92608 A19 1.97306 -0.00015 0.00617 -0.00169 0.00446 1.97752 A20 1.89546 0.00016 0.00377 0.00186 0.00536 1.90083 A21 1.92319 0.00038 0.00503 0.00293 0.00798 1.93117 A22 1.92556 -0.00004 -0.00517 0.00059 -0.00460 1.92096 A23 1.92218 -0.00003 -0.00707 0.00086 -0.00622 1.91595 A24 1.90073 -0.00018 0.00123 -0.00199 -0.00075 1.89998 A25 1.89817 -0.00019 0.00115 -0.00248 -0.00131 1.89686 A26 1.89344 0.00006 0.00501 -0.00003 0.00495 1.89838 A27 1.91808 0.00015 -0.00522 0.00328 -0.00195 1.91613 A28 1.92454 0.00014 0.00352 -0.00081 0.00272 1.92726 A29 1.92506 0.00006 -0.00397 0.00199 -0.00198 1.92308 A30 1.90011 -0.00018 0.00217 -0.00300 -0.00083 1.89928 A31 1.89461 -0.00005 0.00274 0.00006 0.00278 1.89740 A32 1.90092 -0.00013 0.00090 -0.00161 -0.00071 1.90021 A33 2.11356 -0.00092 -0.01018 -0.00539 -0.01599 2.09757 A34 2.09545 0.00073 0.00800 0.00388 0.01142 2.10687 A35 2.07417 0.00019 0.00225 0.00166 0.00370 2.07787 A36 2.10390 -0.00012 -0.00149 -0.00124 -0.00265 2.10125 A37 2.08894 -0.00047 -0.00574 -0.00596 -0.01177 2.07717 A38 2.09007 0.00059 0.00708 0.00717 0.01416 2.10424 A39 2.09745 0.00005 0.00005 0.00068 0.00074 2.09819 A40 2.08961 0.00002 0.00089 0.00004 0.00093 2.09053 A41 2.09613 -0.00008 -0.00094 -0.00072 -0.00167 2.09446 A42 2.08910 -0.00004 0.00104 -0.00057 0.00042 2.08952 A43 2.09674 0.00001 -0.00078 0.00025 -0.00051 2.09623 A44 2.09733 0.00003 -0.00025 0.00032 0.00009 2.09742 A45 2.09411 0.00003 -0.00025 0.00056 0.00031 2.09442 A46 2.09802 -0.00005 0.00014 -0.00038 -0.00025 2.09778 A47 2.09104 0.00002 0.00010 -0.00019 -0.00009 2.09095 A48 2.10757 -0.00011 -0.00157 -0.00100 -0.00248 2.10509 A49 2.08281 0.00022 -0.00139 0.00256 0.00112 2.08393 A50 2.09280 -0.00011 0.00297 -0.00156 0.00135 2.09415 A51 2.10931 0.00039 0.00342 0.00197 0.00527 2.11458 A52 2.09638 -0.00039 -0.00297 -0.00312 -0.00621 2.09018 A53 2.07710 -0.00001 -0.00072 0.00086 0.00009 2.07719 A54 2.10204 -0.00007 -0.00076 -0.00082 -0.00157 2.10047 A55 2.08158 -0.00013 -0.00360 -0.00170 -0.00533 2.07625 A56 2.09919 0.00020 0.00412 0.00263 0.00671 2.10590 A57 2.09810 0.00010 0.00132 0.00054 0.00186 2.09996 A58 2.08973 -0.00002 -0.00021 -0.00020 -0.00041 2.08932 A59 2.09535 -0.00008 -0.00111 -0.00033 -0.00144 2.09390 A60 2.08865 -0.00001 -0.00040 -0.00009 -0.00050 2.08815 A61 2.09736 -0.00001 0.00040 -0.00028 0.00012 2.09749 A62 2.09714 0.00002 0.00000 0.00037 0.00038 2.09752 A63 2.09510 -0.00002 -0.00010 -0.00006 -0.00016 2.09495 A64 2.09768 0.00000 -0.00022 0.00021 -0.00001 2.09767 A65 2.09037 0.00002 0.00032 -0.00014 0.00018 2.09054 A66 2.10532 0.00001 0.00069 -0.00041 0.00030 2.10562 A67 2.08528 0.00007 -0.00172 0.00100 -0.00075 2.08453 A68 2.09257 -0.00008 0.00107 -0.00059 0.00046 2.09303 D1 -0.64161 0.00013 0.02348 0.01274 0.03624 -0.60537 D2 1.39048 -0.00005 0.02875 0.01503 0.04383 1.43432 D3 -2.72793 -0.00037 0.05035 -0.00771 0.04253 -2.68540 D4 1.39114 0.00009 0.02260 0.01803 0.04059 1.43174 D5 -2.85995 -0.00009 0.02787 0.02032 0.04819 -2.81176 D6 -0.69518 -0.00041 0.04947 -0.00242 0.04688 -0.64829 D7 -2.73285 -0.00015 0.02690 -0.00047 0.02652 -2.70633 D8 -0.70075 -0.00033 0.03217 0.00182 0.03411 -0.66664 D9 1.46402 -0.00065 0.05377 -0.02092 0.03281 1.49682 D10 0.50262 -0.00013 -0.01357 -0.00771 -0.02136 0.48126 D11 -1.50999 -0.00008 -0.02513 0.00613 -0.01897 -1.52896 D12 2.65656 -0.00090 -0.01997 -0.01190 -0.03187 2.62469 D13 1.32265 0.00036 0.08880 0.08578 0.17448 1.49713 D14 -1.78861 0.00049 0.10089 0.09719 0.19797 -1.59064 D15 -0.68089 0.00047 0.08894 0.07851 0.16758 -0.51331 D16 2.49104 0.00060 0.10103 0.08991 0.19107 2.68211 D17 -2.80717 -0.00010 0.09814 0.05687 0.15498 -2.65219 D18 0.36476 0.00003 0.11022 0.06828 0.17847 0.54323 D19 0.56115 -0.00014 -0.02529 -0.01291 -0.03822 0.52292 D20 -1.43635 -0.00043 -0.05409 -0.00359 -0.05761 -1.49396 D21 2.73367 -0.00147 -0.05656 -0.02120 -0.07785 2.65582 D22 1.08587 0.00054 0.18101 0.19337 0.37440 1.46027 D23 -2.06026 0.00090 0.19158 0.23277 0.42427 -1.63599 D24 -0.92034 0.00089 0.20305 0.18558 0.38874 -0.53160 D25 2.21672 0.00125 0.21362 0.22499 0.43861 2.65533 D26 -3.04590 0.00022 0.21006 0.16501 0.37510 -2.67080 D27 0.09116 0.00058 0.22062 0.20442 0.42497 0.51613 D28 -0.26840 -0.00007 0.01519 0.00795 0.02332 -0.24508 D29 1.77707 0.00007 0.01007 0.00829 0.01849 1.79556 D30 -2.33728 0.00003 0.01497 0.00897 0.02406 -2.31321 D31 -0.17349 -0.00001 -0.00232 0.00047 -0.00169 -0.17518 D32 -2.24924 0.00004 0.00281 -0.00028 0.00266 -2.24658 D33 1.86690 0.00015 -0.00281 0.00284 0.00015 1.86706 D34 1.12817 0.00013 0.04855 -0.00818 0.04037 1.16854 D35 -3.05560 0.00013 0.05001 -0.00840 0.04161 -3.01400 D36 -0.96590 0.00014 0.04841 -0.00752 0.04091 -0.92499 D37 -3.12894 0.00001 0.04589 -0.00857 0.03729 -3.09165 D38 -1.02952 0.00001 0.04735 -0.00878 0.03852 -0.99100 D39 1.06018 0.00003 0.04575 -0.00790 0.03783 1.09801 D40 -0.98937 -0.00007 0.04786 -0.01185 0.03603 -0.95334 D41 1.11005 -0.00007 0.04932 -0.01206 0.03727 1.14732 D42 -3.08344 -0.00005 0.04772 -0.01119 0.03658 -3.04686 D43 1.04165 0.00001 0.00442 0.02214 0.02653 1.06817 D44 3.13638 -0.00002 0.00602 0.01999 0.02597 -3.12084 D45 -1.04660 -0.00005 0.00685 0.01874 0.02555 -1.02105 D46 -0.98052 0.00014 0.00376 0.02236 0.02615 -0.95438 D47 1.11421 0.00011 0.00535 0.02022 0.02559 1.13979 D48 -3.06877 0.00008 0.00619 0.01897 0.02517 -3.04360 D49 -3.09717 0.00004 0.00355 0.02449 0.02808 -3.06909 D50 -1.00243 0.00000 0.00515 0.02235 0.02752 -0.97491 D51 1.09777 -0.00003 0.00598 0.02110 0.02711 1.12487 D52 -3.13596 0.00032 0.00732 0.02971 0.03669 -3.09927 D53 0.03068 0.00033 0.01542 0.03137 0.04642 0.07710 D54 0.01011 -0.00004 -0.00316 -0.00923 -0.01237 -0.00226 D55 -3.10643 -0.00003 0.00494 -0.00757 -0.00264 -3.10907 D56 3.13314 -0.00033 -0.00876 -0.03202 -0.04125 3.09189 D57 -0.00332 -0.00032 -0.00960 -0.03101 -0.04099 -0.04431 D58 -0.01289 0.00002 0.00148 0.00648 0.00801 -0.00488 D59 3.13384 0.00003 0.00064 0.00749 0.00827 -3.14108 D60 -0.00100 0.00003 0.00263 0.00508 0.00764 0.00664 D61 -3.13886 0.00004 0.00488 0.00447 0.00938 -3.12948 D62 3.11553 0.00000 -0.00562 0.00323 -0.00262 3.11291 D63 -0.02233 0.00001 -0.00337 0.00263 -0.00088 -0.02321 D64 -0.00553 0.00002 -0.00035 0.00198 0.00165 -0.00387 D65 3.14134 0.00003 0.00005 0.00152 0.00161 -3.14024 D66 3.13232 0.00000 -0.00261 0.00259 -0.00008 3.13224 D67 -0.00400 0.00002 -0.00221 0.00213 -0.00013 -0.00413 D68 0.00279 -0.00004 -0.00133 -0.00473 -0.00602 -0.00323 D69 -3.13462 0.00001 0.00079 -0.00128 -0.00053 -3.13515 D70 3.13910 -0.00006 -0.00173 -0.00427 -0.00597 3.13313 D71 0.00170 -0.00001 0.00038 -0.00082 -0.00049 0.00121 D72 0.00653 0.00002 0.00074 0.00044 0.00112 0.00765 D73 -3.14023 0.00001 0.00157 -0.00056 0.00085 -3.13937 D74 -3.13924 -0.00003 -0.00137 -0.00299 -0.00435 3.13960 D75 -0.00281 -0.00004 -0.00054 -0.00399 -0.00461 -0.00742 D76 -3.10601 0.00009 0.00852 0.00796 0.01658 -3.08943 D77 0.06502 0.00005 0.01952 0.00342 0.02298 0.08801 D78 0.00558 -0.00004 -0.00347 -0.00339 -0.00685 -0.00127 D79 -3.10657 -0.00009 0.00754 -0.00793 -0.00045 -3.10702 D80 3.10018 -0.00005 -0.00930 -0.00710 -0.01632 3.08386 D81 -0.03634 -0.00011 -0.01555 -0.00871 -0.02419 -0.06053 D82 -0.01164 0.00006 0.00251 0.00408 0.00658 -0.00506 D83 3.13502 0.00001 -0.00374 0.00246 -0.00129 3.13373 D84 0.00269 0.00002 0.00336 0.00165 0.00503 0.00772 D85 -3.13323 -0.00001 0.00454 -0.00063 0.00392 -3.12930 D86 3.11455 0.00005 -0.00786 0.00617 -0.00169 3.11285 D87 -0.02138 0.00003 -0.00667 0.00389 -0.00280 -0.02417 D88 -0.00501 -0.00001 -0.00225 -0.00055 -0.00281 -0.00782 D89 -3.13874 -0.00003 -0.00207 -0.00135 -0.00344 3.14101 D90 3.13090 0.00001 -0.00343 0.00174 -0.00170 3.12920 D91 -0.00283 0.00000 -0.00326 0.00094 -0.00232 -0.00515 D92 -0.00101 0.00003 0.00129 0.00122 0.00250 0.00150 D93 -3.13375 0.00000 0.00185 -0.00059 0.00127 -3.13247 D94 3.13272 0.00005 0.00112 0.00202 0.00313 3.13585 D95 -0.00002 0.00001 0.00168 0.00022 0.00190 0.00188 D96 0.00942 -0.00006 -0.00145 -0.00303 -0.00445 0.00497 D97 -3.13726 0.00000 0.00481 -0.00140 0.00345 -3.13381 D98 -3.14099 -0.00003 -0.00200 -0.00123 -0.00323 3.13897 D99 -0.00448 0.00003 0.00426 0.00040 0.00467 0.00019 Item Value Threshold Converged? Maximum Force 0.001537 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 1.609940 0.001800 NO RMS Displacement 0.308602 0.001200 NO Predicted change in Energy=-1.269806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110934 0.008456 0.034955 2 6 0 -0.068404 0.015654 1.588543 3 8 0 1.336385 0.073624 1.837752 4 6 0 1.965263 0.773739 0.757646 5 8 0 0.992741 0.845467 -0.297094 6 6 0 2.314180 2.201077 1.173513 7 1 0 3.092644 2.199515 1.943678 8 1 0 2.673740 2.767343 0.307852 9 1 0 1.425147 2.697730 1.574646 10 6 0 3.177512 -0.037633 0.307884 11 1 0 2.854295 -1.021515 -0.045585 12 1 0 3.700356 0.475698 -0.505618 13 1 0 3.871378 -0.175151 1.143794 14 1 0 -0.566205 0.926103 1.954686 15 6 0 -0.669499 -1.203389 2.242548 16 6 0 0.096174 -2.369018 2.401040 17 6 0 -0.470143 -3.514708 2.959174 18 6 0 -1.811562 -3.514223 3.359417 19 6 0 -2.580396 -2.359661 3.201957 20 6 0 -2.009005 -1.209116 2.650081 21 1 0 -2.607762 -0.308953 2.529406 22 1 0 -3.621393 -2.348879 3.515716 23 1 0 -2.250937 -4.408180 3.795569 24 1 0 0.135371 -4.408793 3.087743 25 1 0 1.143553 -2.354656 2.112969 26 1 0 0.066291 -1.021646 -0.313594 27 6 0 -1.394263 0.533149 -0.564554 28 6 0 -1.582756 1.905384 -0.789313 29 6 0 -2.798236 2.378104 -1.286047 30 6 0 -3.844232 1.489434 -1.556199 31 6 0 -3.663603 0.122196 -1.335034 32 6 0 -2.443790 -0.351861 -0.844725 33 1 0 -2.302560 -1.418052 -0.679962 34 1 0 -4.467800 -0.577384 -1.550013 35 1 0 -4.790463 1.860306 -1.942665 36 1 0 -2.929112 3.442541 -1.467228 37 1 0 -0.758558 2.586566 -0.602844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554186 0.000000 3 O 2.312803 1.427900 0.000000 4 C 2.327775 2.323980 1.432578 0.000000 5 O 1.424410 2.317378 2.295953 1.436461 0.000000 6 C 3.461947 3.259605 2.433794 1.527082 2.397199 7 H 4.325145 3.858444 2.759543 2.170368 3.356203 8 H 3.929420 4.090393 3.374202 2.163033 2.623990 9 H 3.458669 3.069922 2.638757 2.158925 2.668569 10 C 3.300075 3.489828 2.396377 1.526486 2.432918 11 H 3.140049 3.505461 2.655247 2.158355 2.648445 12 H 3.877689 4.335977 3.352821 2.166844 2.740692 13 H 4.137879 3.969394 2.640011 2.163973 3.377036 14 H 2.175940 1.100356 2.088119 2.804362 2.739950 15 C 2.579540 1.508345 2.412093 3.613300 3.662053 16 C 3.360600 2.524658 2.796769 4.008885 4.291465 17 C 4.592686 3.808343 4.171002 5.400806 5.635107 18 C 5.133560 4.316784 5.009759 6.278554 6.343586 19 C 4.662201 3.815145 4.808649 6.037870 5.939993 20 C 3.453120 2.528410 3.673818 4.827819 4.681627 21 H 3.543612 2.727442 4.022568 5.022342 4.720743 22 H 5.476864 4.682814 5.767465 6.969105 6.784659 23 H 6.182920 5.404140 6.065352 7.338774 7.407574 24 H 5.375152 4.675987 4.805931 5.969631 6.308680 25 H 3.387651 2.713343 2.451422 3.506988 4.008982 26 H 1.101819 2.170774 2.727829 2.824369 2.084394 27 C 1.510512 2.580993 3.665880 3.618357 2.422161 28 C 2.538506 3.393897 4.333382 4.032634 2.828231 29 C 3.818621 4.614804 5.671317 5.426010 4.206960 30 C 4.320021 5.130137 6.353127 6.294151 5.039479 31 C 3.809365 4.635095 5.921893 6.040526 4.825141 32 C 2.519104 3.420281 4.654724 4.824347 3.680115 33 H 2.710951 3.491859 4.669679 5.008491 4.016107 34 H 4.673073 5.436628 6.751988 6.966716 5.780296 35 H 5.407247 6.178189 7.417686 7.356096 6.097808 36 H 4.689523 5.409708 6.361365 6.002289 4.847158 37 H 2.733653 3.447909 4.081688 3.543512 2.488365 6 7 8 9 10 6 C 0.000000 7 H 1.095063 0.000000 8 H 1.095131 1.781527 0.000000 9 H 1.094510 1.779030 1.780056 0.000000 10 C 2.550779 2.772698 2.849855 3.486787 0.000000 11 H 3.487552 3.793286 3.809588 4.301209 1.094274 12 H 2.778111 3.056128 2.639567 3.800198 1.094833 13 H 2.841163 2.623983 3.285028 3.797780 1.095037 14 H 3.245366 3.874128 4.074245 2.692318 4.201923 15 C 4.651404 5.081614 5.539586 4.477987 4.461099 16 C 5.226101 5.482655 6.116166 5.302927 4.394462 17 C 6.603880 6.810068 7.508507 6.641041 5.694276 18 C 7.380012 7.661746 8.299883 7.228420 6.803631 19 C 6.990836 7.385982 7.891005 6.653550 6.849889 20 C 5.700842 6.176131 6.574676 5.311630 5.810183 21 H 5.688955 6.255407 6.503320 5.120163 6.203078 22 H 7.837030 8.260598 8.723235 7.396187 7.864932 23 H 8.449719 8.697413 9.375753 8.303015 7.793182 24 H 7.218161 7.329671 8.103582 7.379407 6.007435 25 H 4.796628 4.956620 5.642233 5.088781 3.572662 26 H 4.201243 4.962860 4.641275 4.386993 3.321780 27 C 4.422149 5.403733 4.722432 4.148573 4.689144 28 C 4.373354 5.423570 4.479341 3.906865 5.257310 29 C 5.676052 6.720527 5.712665 5.111036 6.639726 30 C 6.773758 7.802154 6.898674 6.247282 7.423721 31 C 6.807969 7.791796 7.061005 6.402733 7.037441 32 C 5.764465 6.703493 6.103031 5.488355 5.746851 33 H 6.152053 7.005605 6.576996 5.993223 5.736950 34 H 7.818740 8.779371 8.101880 7.430794 7.886312 35 H 7.765478 8.795573 7.848686 7.190728 8.494456 36 H 6.000572 7.031425 5.915975 5.363517 7.249379 37 H 3.570121 4.633178 3.555660 3.085837 4.817520 11 12 13 14 15 11 H 0.000000 12 H 1.780195 0.000000 13 H 1.779161 1.781407 0.000000 14 H 4.415214 4.945655 4.643539 0.000000 15 C 4.205443 5.428386 4.783732 2.151342 0.000000 16 C 3.925426 5.434261 4.543774 3.390546 1.403590 17 C 5.128009 6.732101 5.770359 4.554012 2.428063 18 C 6.291093 7.825548 6.953718 4.820859 2.809209 19 C 6.470937 7.825166 7.115723 4.050790 2.430835 20 C 5.563587 6.737495 6.157670 2.669159 1.400141 21 H 6.080493 7.044105 6.626997 2.454308 2.153873 22 H 7.508614 8.818014 8.154307 4.743048 3.412738 23 H 7.231000 8.818751 7.901468 5.889122 3.896602 24 H 5.355739 7.034174 5.971633 5.498831 3.411273 25 H 3.059944 4.626569 3.623613 3.702932 2.151596 26 H 2.800856 3.935142 4.161637 3.055957 2.666135 27 C 4.553740 5.095284 5.580960 2.680794 3.379447 28 C 5.367242 5.480489 6.149236 3.085756 4.437419 29 C 6.711725 6.816151 7.543672 4.194355 5.459816 30 C 7.311435 7.684542 8.342149 4.836230 5.635664 31 C 6.741939 7.418947 7.937817 4.589379 4.849838 32 C 5.399700 6.208895 6.623201 3.604889 3.661211 33 H 5.210837 6.296958 6.556554 3.930822 3.354703 34 H 7.488233 8.301718 8.772701 5.455807 5.403934 35 H 8.387260 8.722170 9.417898 5.822923 6.624544 36 H 7.442893 7.326439 8.133376 4.860585 6.360264 37 H 5.136292 4.934282 5.666934 3.055338 4.740037 16 17 18 19 20 16 C 0.000000 17 C 1.394573 0.000000 18 C 2.422693 1.399858 0.000000 19 C 2.793848 2.417902 1.396035 0.000000 20 C 2.416439 2.789156 2.419847 1.398145 0.000000 21 H 3.401708 3.876981 3.405379 2.158350 1.087826 22 H 3.881136 3.405771 2.158227 1.087306 2.155963 23 H 3.407613 2.160805 1.087400 2.158089 3.406565 24 H 2.152621 1.087458 2.159771 3.404024 3.876575 25 H 1.086367 2.160046 3.410416 3.879912 3.396966 26 H 3.030766 4.148991 4.819780 4.599384 3.622895 27 C 4.408936 5.445714 5.652690 4.895086 3.707731 28 C 5.591750 6.683297 6.829089 5.925887 4.659531 29 C 6.671385 7.626739 7.567917 6.529629 5.383691 30 C 6.787797 7.537540 7.302849 6.249229 5.323816 31 C 5.856647 6.470354 6.220246 5.283677 4.515665 32 C 4.588609 5.326212 5.298590 4.519464 3.624582 33 H 4.018810 4.582252 4.577291 4.004138 3.349480 34 H 6.296875 6.703873 6.307387 5.414798 4.907703 35 H 7.786795 8.460731 8.116125 7.011395 6.184754 36 H 7.608552 8.604817 8.540607 7.455765 6.279868 37 H 5.857619 7.070834 7.350371 6.500828 5.152896 21 22 23 24 25 21 H 0.000000 22 H 2.482247 0.000000 23 H 4.305131 2.489415 0.000000 24 H 4.964394 4.305773 2.489073 0.000000 25 H 4.293098 4.967137 4.309370 2.487186 0.000000 26 H 3.967511 5.479432 5.807183 4.800690 2.970794 27 C 3.428455 5.469442 6.645396 6.332601 4.684982 28 C 4.119202 6.386554 7.831264 7.606073 5.831290 29 C 4.670572 6.788142 8.495646 8.590579 7.034915 30 C 4.631979 6.364481 8.121691 8.496618 7.288198 31 C 4.029217 5.444058 6.988778 7.383970 6.413444 32 C 3.378386 4.938448 6.166299 6.210883 5.062428 33 H 3.409295 4.495494 5.382742 5.392925 4.533585 34 H 4.491488 5.432882 6.940081 7.574805 6.932779 35 H 5.428563 6.991272 8.869636 9.427112 8.332264 36 H 5.490907 7.671344 9.475799 9.580305 7.938004 37 H 4.649148 7.036830 8.396410 7.959559 5.950575 26 27 28 29 30 26 H 0.000000 27 C 2.147926 0.000000 28 C 3.393106 1.403238 0.000000 29 C 4.550766 2.428076 1.395564 0.000000 30 C 4.810590 2.810728 2.423923 1.398865 0.000000 31 C 4.032842 2.431548 2.794190 2.416688 1.396740 32 C 2.651645 1.401159 2.416528 2.788029 2.420289 33 H 2.429571 2.155344 3.402250 3.876059 3.405586 34 H 4.720602 3.413363 3.881531 3.404707 2.158845 35 H 5.877719 3.898040 3.409053 2.160609 1.087316 36 H 5.498388 3.411033 2.152927 1.087649 2.158700 37 H 3.712579 2.149909 1.085394 2.161136 3.410860 31 32 33 34 35 31 C 0.000000 32 C 1.397524 0.000000 33 H 2.157294 1.088051 0.000000 34 H 1.087364 2.155205 2.480318 0.000000 35 H 2.158717 3.406762 4.304848 2.490104 0.000000 36 H 3.403181 3.875633 4.963639 4.305137 2.488802 37 H 3.879241 3.396008 4.292651 4.966506 4.310317 36 37 36 H 0.000000 37 H 2.488204 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.530165 -0.551053 -0.571668 2 6 0 -0.524984 -0.546744 0.569444 3 8 0 -1.041630 -1.875451 0.488751 4 6 0 -0.007443 -2.741087 0.005625 5 8 0 1.022074 -1.886728 -0.517430 6 6 0 0.592324 -3.553052 1.151475 7 1 0 -0.143530 -4.258628 1.551278 8 1 0 1.464625 -4.113292 0.798581 9 1 0 0.907181 -2.881315 1.956203 10 6 0 -0.594170 -3.607351 -1.105904 11 1 0 -0.939665 -2.972183 -1.927262 12 1 0 0.161592 -4.300532 -1.489291 13 1 0 -1.444053 -4.184306 -0.726528 14 1 0 -0.011439 -0.386814 1.529380 15 6 0 -1.634452 0.460975 0.400063 16 6 0 -2.750655 0.154825 -0.393931 17 6 0 -3.754841 1.101512 -0.594498 18 6 0 -3.653937 2.369984 -0.011060 19 6 0 -2.545130 2.682985 0.777287 20 6 0 -1.543246 1.730039 0.984488 21 1 0 -0.680352 1.973508 1.600526 22 1 0 -2.461831 3.663838 1.239047 23 1 0 -4.438615 3.106333 -0.167616 24 1 0 -4.620769 0.849832 -1.202273 25 1 0 -2.835843 -0.840002 -0.822017 26 1 0 0.011442 -0.368430 -1.526436 27 6 0 1.648367 0.450225 -0.402217 28 6 0 2.791196 0.141665 0.351314 29 6 0 3.785733 1.100589 0.548701 30 6 0 3.648885 2.382154 0.004927 31 6 0 2.514074 2.696230 -0.746366 32 6 0 1.521760 1.733521 -0.950277 33 1 0 0.641915 1.977860 -1.541907 34 1 0 2.402589 3.687018 -1.180267 35 1 0 4.424921 3.127668 0.160598 36 1 0 4.672595 0.846669 1.124878 37 1 0 2.903802 -0.862301 0.748117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182011 0.3569421 0.2133734 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.8321754927 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.61D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999194 0.008291 -0.020832 0.033283 Ang= 4.60 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) = -809.099011229 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0096 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 -0.001027999 0.000803253 -0.000558674 2 6 0.001680924 -0.001631746 -0.000081325 3 8 -0.000867264 0.001234639 -0.000451892 4 6 -0.001109613 -0.000081619 -0.000370756 5 8 0.000160895 -0.000065532 0.000464235 6 6 0.000035607 -0.000205587 -0.000069691 7 1 -0.000268118 -0.000193549 -0.000194814 8 1 -0.000051940 0.000042751 0.000424830 9 1 0.000418851 0.000342612 -0.000322520 10 6 -0.000408496 0.000205427 0.000340261 11 1 0.000381867 0.000111703 -0.000011543 12 1 -0.000178523 -0.000142387 0.000189543 13 1 -0.000053216 0.000007443 -0.000289101 14 1 0.000222178 0.000305166 -0.000434251 15 6 0.001283717 -0.003513128 0.000707945 16 6 -0.000739920 0.000611967 0.001066353 17 6 -0.002038060 0.000436087 0.000446782 18 6 0.001344477 0.000021930 -0.000635853 19 6 0.001359103 0.000696454 -0.000489548 20 6 0.000070174 0.000206917 -0.000116499 21 1 -0.000030176 -0.000369138 0.000450592 22 1 0.000363395 0.000087781 -0.000175159 23 1 0.000130721 0.000345095 -0.000129452 24 1 -0.000199394 0.000270299 -0.000045896 25 1 -0.001219523 -0.000241207 -0.000023309 26 1 0.000449081 0.000652433 0.000521669 27 6 -0.001520102 0.001943553 0.000086546 28 6 0.000160534 -0.002153202 -0.000903020 29 6 -0.000583437 -0.000952272 -0.000006564 30 6 0.001185971 0.000079694 0.000465678 31 6 0.001085092 0.000577503 0.000448194 32 6 0.000047091 0.000299697 -0.000772303 33 1 -0.000347260 0.000504151 -0.000197069 34 1 0.000322165 0.000215768 0.000107371 35 1 0.000354914 -0.000104741 0.000058213 36 1 0.000081491 -0.000414584 0.000103020 37 1 -0.000495205 0.000066373 0.000398006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003513128 RMS 0.000739513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003542375 RMS 0.000616329 Search for a local minimum. Step number 5 out of a maximum of 216 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 DE= -9.75D-04 DEPred=-1.27D-03 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 1.11D+00 DXNew= 2.0993D+00 3.3363D+00 Trust test= 7.68D-01 RLast= 1.11D+00 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00254 0.00257 0.00278 0.00589 0.01010 Eigenvalues --- 0.01449 0.01921 0.01935 0.02795 0.02818 Eigenvalues --- 0.02826 0.02831 0.02835 0.02844 0.02846 Eigenvalues --- 0.02849 0.02855 0.02858 0.02860 0.02863 Eigenvalues --- 0.02864 0.02866 0.02868 0.02872 0.04716 Eigenvalues --- 0.04774 0.04859 0.05376 0.05555 0.05588 Eigenvalues --- 0.05644 0.05652 0.06090 0.07616 0.08707 Eigenvalues --- 0.08946 0.09327 0.13788 0.15015 0.15787 Eigenvalues --- 0.15983 0.15992 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16064 Eigenvalues --- 0.16344 0.19506 0.20251 0.21994 0.22000 Eigenvalues --- 0.22001 0.22016 0.23429 0.23485 0.24937 Eigenvalues --- 0.25650 0.27682 0.28601 0.28794 0.31003 Eigenvalues --- 0.31043 0.31844 0.31939 0.32136 0.32148 Eigenvalues --- 0.32170 0.32187 0.32216 0.32378 0.33169 Eigenvalues --- 0.33217 0.33235 0.33269 0.33272 0.33297 Eigenvalues --- 0.33310 0.33330 0.33352 0.33716 0.37566 Eigenvalues --- 0.39150 0.42426 0.42931 0.50365 0.50436 Eigenvalues --- 0.50588 0.50664 0.56021 0.56186 0.56513 Eigenvalues --- 0.56615 0.56678 0.56919 0.56984 0.60807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.58804657D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74942 -0.04906 0.29964 Iteration 1 RMS(Cart)= 0.09956320 RMS(Int)= 0.00304134 Iteration 2 RMS(Cart)= 0.00536837 RMS(Int)= 0.00003099 Iteration 3 RMS(Cart)= 0.00001418 RMS(Int)= 0.00003026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93699 0.00056 -0.00677 0.00453 -0.00222 2.93476 R2 2.69175 -0.00050 0.00401 -0.00281 0.00120 2.69295 R3 2.08214 -0.00070 -0.00163 -0.00031 -0.00194 2.08020 R4 2.85445 -0.00014 -0.00181 0.00086 -0.00095 2.85350 R5 2.69834 -0.00129 0.00289 -0.00428 -0.00136 2.69698 R6 2.07937 0.00001 -0.00003 0.00068 0.00065 2.08002 R7 2.85036 0.00149 -0.00063 0.00394 0.00331 2.85366 R8 2.70718 -0.00044 -0.00007 -0.00099 -0.00108 2.70610 R9 2.71452 -0.00105 -0.00003 -0.00150 -0.00156 2.71295 R10 2.88577 -0.00003 0.00005 -0.00002 0.00003 2.88580 R11 2.88464 -0.00037 -0.00062 -0.00041 -0.00103 2.88361 R12 2.06937 -0.00033 -0.00086 0.00009 -0.00077 2.06860 R13 2.06950 -0.00033 -0.00074 0.00000 -0.00074 2.06875 R14 2.06832 -0.00030 -0.00068 0.00007 -0.00061 2.06771 R15 2.06788 -0.00021 -0.00061 0.00017 -0.00044 2.06744 R16 2.06894 -0.00029 -0.00085 0.00022 -0.00062 2.06831 R17 2.06932 -0.00026 -0.00067 0.00013 -0.00055 2.06877 R18 2.65240 -0.00156 -0.00160 -0.00150 -0.00311 2.64929 R19 2.64588 -0.00099 -0.00079 -0.00098 -0.00178 2.64411 R20 2.63536 -0.00048 -0.00017 -0.00064 -0.00081 2.63455 R21 2.05294 -0.00117 -0.00054 -0.00178 -0.00232 2.05061 R22 2.64535 -0.00244 -0.00188 -0.00262 -0.00449 2.64086 R23 2.05500 -0.00034 -0.00091 0.00015 -0.00077 2.05423 R24 2.63812 -0.00105 -0.00052 -0.00127 -0.00178 2.63634 R25 2.05489 -0.00039 -0.00094 0.00007 -0.00087 2.05402 R26 2.64211 -0.00185 -0.00159 -0.00192 -0.00351 2.63860 R27 2.05471 -0.00040 -0.00093 0.00004 -0.00089 2.05383 R28 2.05569 -0.00034 -0.00071 -0.00005 -0.00076 2.05494 R29 2.65174 -0.00230 -0.00171 -0.00239 -0.00410 2.64763 R30 2.64781 -0.00107 -0.00165 -0.00085 -0.00250 2.64531 R31 2.63723 -0.00107 -0.00083 -0.00120 -0.00203 2.63521 R32 2.05110 -0.00027 -0.00024 0.00005 -0.00019 2.05091 R33 2.64347 -0.00193 -0.00116 -0.00216 -0.00332 2.64016 R34 2.05536 -0.00043 -0.00100 -0.00002 -0.00101 2.05434 R35 2.63946 -0.00122 -0.00087 -0.00137 -0.00224 2.63721 R36 2.05473 -0.00036 -0.00082 0.00004 -0.00078 2.05395 R37 2.64094 -0.00168 -0.00110 -0.00180 -0.00290 2.63804 R38 2.05482 -0.00040 -0.00093 0.00004 -0.00088 2.05394 R39 2.05612 -0.00057 -0.00084 -0.00043 -0.00127 2.05485 A1 1.78145 0.00002 -0.00305 -0.00051 -0.00345 1.77800 A2 1.89246 -0.00051 -0.00046 0.00233 0.00183 1.89429 A3 2.00246 0.00114 0.00583 0.00356 0.00933 2.01179 A4 1.92943 0.00000 0.00065 -0.00638 -0.00575 1.92368 A5 1.94084 -0.00072 -0.00220 -0.00220 -0.00445 1.93639 A6 1.91331 0.00006 -0.00087 0.00263 0.00175 1.91506 A7 1.77376 -0.00022 -0.00096 0.00175 0.00093 1.77469 A8 1.90083 -0.00061 -0.00947 -0.00024 -0.00979 1.89104 A9 2.00289 0.00115 0.01434 0.00307 0.01730 2.02019 A10 1.93201 -0.00043 0.00100 -0.00981 -0.00879 1.92322 A11 1.92751 0.00066 0.00033 0.00676 0.00707 1.93458 A12 1.92213 -0.00055 -0.00513 -0.00189 -0.00706 1.91507 A13 1.89666 0.00041 -0.00465 0.00020 -0.00430 1.89236 A14 1.85543 0.00010 -0.00018 0.00194 0.00178 1.85721 A15 1.93025 0.00018 0.00131 -0.00030 0.00097 1.93123 A16 1.88704 -0.00006 -0.00038 -0.00061 -0.00097 1.88607 A17 1.88386 0.00010 0.00143 0.00092 0.00238 1.88624 A18 1.92608 0.00011 0.00037 0.00005 0.00038 1.92645 A19 1.97752 -0.00040 -0.00241 -0.00176 -0.00416 1.97335 A20 1.90083 0.00006 -0.00213 0.00016 -0.00189 1.89893 A21 1.93117 -0.00044 -0.00306 -0.00079 -0.00385 1.92732 A22 1.92096 0.00031 0.00224 0.00030 0.00254 1.92350 A23 1.91595 0.00068 0.00304 0.00217 0.00521 1.92116 A24 1.89998 -0.00002 -0.00007 -0.00079 -0.00086 1.89912 A25 1.89686 -0.00007 0.00009 0.00003 0.00011 1.89697 A26 1.89838 -0.00047 -0.00229 -0.00095 -0.00323 1.89515 A27 1.91613 0.00049 0.00158 0.00166 0.00325 1.91938 A28 1.92726 -0.00016 -0.00142 0.00000 -0.00142 1.92584 A29 1.92308 0.00014 0.00133 0.00001 0.00134 1.92442 A30 1.89928 -0.00018 -0.00025 -0.00080 -0.00105 1.89824 A31 1.89740 -0.00023 -0.00127 -0.00004 -0.00132 1.89608 A32 1.90021 -0.00006 -0.00001 -0.00086 -0.00087 1.89933 A33 2.09757 0.00354 0.00614 0.00821 0.01444 2.11201 A34 2.10687 -0.00324 -0.00454 -0.00771 -0.01215 2.09472 A35 2.07787 -0.00030 -0.00140 -0.00038 -0.00174 2.07614 A36 2.10125 0.00000 0.00098 -0.00006 0.00089 2.10213 A37 2.07717 0.00011 0.00415 -0.00070 0.00346 2.08063 A38 2.10424 -0.00011 -0.00503 0.00094 -0.00408 2.10015 A39 2.09819 0.00021 -0.00020 0.00068 0.00048 2.09866 A40 2.09053 -0.00009 -0.00042 -0.00007 -0.00049 2.09004 A41 2.09446 -0.00011 0.00062 -0.00060 0.00001 2.09447 A42 2.08952 -0.00029 -0.00032 -0.00098 -0.00130 2.08823 A43 2.09623 0.00018 0.00029 0.00060 0.00089 2.09712 A44 2.09742 0.00011 0.00003 0.00037 0.00040 2.09782 A45 2.09442 0.00039 -0.00002 0.00108 0.00105 2.09547 A46 2.09778 -0.00008 0.00003 -0.00013 -0.00009 2.09768 A47 2.09095 -0.00030 0.00000 -0.00095 -0.00094 2.09001 A48 2.10509 -0.00001 0.00095 -0.00032 0.00060 2.10569 A49 2.08393 0.00039 0.00001 0.00182 0.00184 2.08577 A50 2.09415 -0.00038 -0.00096 -0.00148 -0.00243 2.09172 A51 2.11458 -0.00027 -0.00204 0.00031 -0.00173 2.11286 A52 2.09018 0.00015 0.00218 -0.00001 0.00217 2.09234 A53 2.07719 0.00013 0.00013 0.00010 0.00022 2.07741 A54 2.10047 0.00012 0.00055 0.00024 0.00079 2.10126 A55 2.07625 0.00017 0.00209 0.00038 0.00246 2.07871 A56 2.10590 -0.00028 -0.00255 -0.00043 -0.00298 2.10292 A57 2.09996 -0.00008 -0.00074 -0.00005 -0.00079 2.09917 A58 2.08932 0.00000 0.00015 -0.00001 0.00014 2.08946 A59 2.09390 0.00008 0.00059 0.00005 0.00065 2.09455 A60 2.08815 -0.00004 0.00021 -0.00023 -0.00002 2.08813 A61 2.09749 -0.00001 -0.00011 0.00001 -0.00011 2.09738 A62 2.09752 0.00005 -0.00010 0.00022 0.00013 2.09765 A63 2.09495 0.00015 0.00006 0.00055 0.00060 2.09555 A64 2.09767 -0.00002 0.00005 -0.00014 -0.00009 2.09758 A65 2.09054 -0.00013 -0.00011 -0.00041 -0.00052 2.09003 A66 2.10562 -0.00028 -0.00022 -0.00062 -0.00083 2.10479 A67 2.08453 0.00045 0.00055 0.00165 0.00221 2.08673 A68 2.09303 -0.00017 -0.00034 -0.00104 -0.00137 2.09166 D1 -0.60537 0.00056 -0.01401 0.00433 -0.00969 -0.61506 D2 1.43432 -0.00028 -0.01701 -0.00602 -0.02306 1.41126 D3 -2.68540 -0.00066 -0.02121 -0.00647 -0.02766 -2.71306 D4 1.43174 0.00036 -0.01491 -0.00218 -0.01709 1.41464 D5 -2.81176 -0.00048 -0.01792 -0.01253 -0.03046 -2.84222 D6 -0.64829 -0.00086 -0.02212 -0.01298 -0.03507 -0.68336 D7 -2.70633 0.00084 -0.01229 0.00550 -0.00680 -2.71313 D8 -0.66664 0.00000 -0.01529 -0.00485 -0.02017 -0.68681 D9 1.49682 -0.00038 -0.01949 -0.00531 -0.02477 1.47205 D10 0.48126 -0.00043 0.00820 -0.00174 0.00649 0.48775 D11 -1.52896 0.00015 0.01002 -0.00151 0.00851 -1.52045 D12 2.62469 0.00058 0.01217 0.00107 0.01324 2.63792 D13 1.49713 -0.00003 -0.06234 0.00402 -0.05829 1.43884 D14 -1.59064 -0.00034 -0.07076 -0.00476 -0.07549 -1.66613 D15 -0.51331 -0.00029 -0.06064 0.00389 -0.05679 -0.57010 D16 2.68211 -0.00059 -0.06906 -0.00489 -0.07400 2.60811 D17 -2.65219 0.00016 -0.05941 0.01164 -0.04776 -2.69995 D18 0.54323 -0.00015 -0.06783 0.00285 -0.06497 0.47826 D19 0.52292 -0.00047 0.01488 -0.00658 0.00831 0.53123 D20 -1.49396 0.00052 0.02578 -0.00319 0.02254 -1.47142 D21 2.65582 0.00106 0.03137 0.00124 0.03264 2.68846 D22 1.46027 0.00031 -0.13177 0.03868 -0.09305 1.36722 D23 -1.63599 0.00015 -0.14648 0.03551 -0.11091 -1.74690 D24 -0.53160 -0.00057 -0.13999 0.03003 -0.11003 -0.64163 D25 2.65533 -0.00072 -0.15470 0.02686 -0.12788 2.52744 D26 -2.67080 -0.00009 -0.13804 0.03914 -0.09891 -2.76970 D27 0.51613 -0.00025 -0.15275 0.03597 -0.11676 0.39936 D28 -0.24508 0.00010 -0.00903 0.00552 -0.00360 -0.24868 D29 1.79556 0.00037 -0.00675 0.00756 0.00076 1.79632 D30 -2.31321 -0.00005 -0.00917 0.00475 -0.00448 -2.31769 D31 -0.17518 0.00005 0.00091 -0.00307 -0.00222 -0.17741 D32 -2.24658 -0.00027 -0.00126 -0.00422 -0.00553 -2.25211 D33 1.86706 0.00009 0.00055 -0.00267 -0.00218 1.86488 D34 1.16854 -0.00019 -0.02030 -0.00834 -0.02864 1.13990 D35 -3.01400 -0.00031 -0.02091 -0.00964 -0.03055 -3.04455 D36 -0.92499 -0.00026 -0.02040 -0.00927 -0.02968 -0.95467 D37 -3.09165 0.00009 -0.01897 -0.00565 -0.02460 -3.11625 D38 -0.99100 -0.00002 -0.01958 -0.00695 -0.02651 -1.01751 D39 1.09801 0.00002 -0.01907 -0.00658 -0.02564 1.07237 D40 -0.95334 0.00003 -0.01907 -0.00609 -0.02516 -0.97850 D41 1.14732 -0.00008 -0.01968 -0.00738 -0.02707 1.12024 D42 -3.04686 -0.00004 -0.01917 -0.00702 -0.02620 -3.07306 D43 1.06817 0.00010 -0.00757 -0.00164 -0.00920 1.05898 D44 -3.12084 0.00008 -0.00777 -0.00156 -0.00932 -3.13016 D45 -1.02105 -0.00001 -0.00784 -0.00263 -0.01046 -1.03151 D46 -0.95438 -0.00005 -0.00734 -0.00363 -0.01097 -0.96535 D47 1.13979 -0.00007 -0.00753 -0.00356 -0.01110 1.12870 D48 -3.04360 -0.00015 -0.00761 -0.00463 -0.01223 -3.05584 D49 -3.06909 0.00002 -0.00778 -0.00364 -0.01143 -3.08052 D50 -0.97491 0.00000 -0.00798 -0.00356 -0.01155 -0.98646 D51 1.12487 -0.00009 -0.00805 -0.00463 -0.01269 1.11218 D52 -3.09927 0.00009 -0.01073 0.00172 -0.00898 -3.10825 D53 0.07710 -0.00020 -0.01487 -0.00414 -0.01897 0.05813 D54 -0.00226 0.00017 0.00376 0.00465 0.00841 0.00615 D55 -3.10907 -0.00012 -0.00037 -0.00122 -0.00158 -3.11065 D56 3.09189 0.00013 0.01217 -0.00014 0.01209 3.10398 D57 -0.04431 0.00000 0.01228 -0.00335 0.00898 -0.03533 D58 -0.00488 -0.00013 -0.00232 -0.00350 -0.00582 -0.01070 D59 -3.14108 -0.00025 -0.00221 -0.00670 -0.00893 3.13318 D60 0.00664 -0.00008 -0.00246 -0.00231 -0.00477 0.00187 D61 -3.12948 -0.00013 -0.00337 -0.00252 -0.00590 -3.13538 D62 3.11291 0.00022 0.00184 0.00361 0.00548 3.11839 D63 -0.02321 0.00017 0.00093 0.00341 0.00436 -0.01886 D64 -0.00387 -0.00005 -0.00034 -0.00122 -0.00157 -0.00544 D65 -3.14024 0.00002 -0.00041 0.00087 0.00045 -3.13979 D66 3.13224 0.00000 0.00057 -0.00102 -0.00044 3.13180 D67 -0.00413 0.00007 0.00049 0.00107 0.00158 -0.00255 D68 -0.00323 0.00009 0.00179 0.00237 0.00415 0.00092 D69 -3.13515 0.00008 -0.00003 0.00237 0.00234 -3.13280 D70 3.13313 0.00002 0.00186 0.00027 0.00213 3.13526 D71 0.00121 0.00001 0.00004 0.00028 0.00033 0.00154 D72 0.00765 0.00000 -0.00043 0.00002 -0.00041 0.00723 D73 -3.13937 0.00013 -0.00054 0.00325 0.00272 -3.13665 D74 3.13960 0.00001 0.00138 0.00001 0.00139 3.14099 D75 -0.00742 0.00014 0.00127 0.00325 0.00452 -0.00290 D76 -3.08943 -0.00014 -0.00594 -0.00364 -0.00960 -3.09903 D77 0.08801 -0.00044 -0.00985 -0.00977 -0.01963 0.06837 D78 -0.00127 0.00017 0.00244 0.00508 0.00752 0.00625 D79 -3.10702 -0.00013 -0.00147 -0.00105 -0.00251 -3.10953 D80 3.08386 0.00014 0.00604 0.00396 0.00998 3.09384 D81 -0.06053 0.00016 0.00932 0.00315 0.01246 -0.04808 D82 -0.00506 -0.00015 -0.00217 -0.00464 -0.00681 -0.01187 D83 3.13373 -0.00013 0.00111 -0.00545 -0.00434 3.12939 D84 0.00772 -0.00010 -0.00197 -0.00276 -0.00473 0.00300 D85 -3.12930 -0.00012 -0.00194 -0.00282 -0.00475 -3.13406 D86 3.11285 0.00021 0.00207 0.00349 0.00556 3.11842 D87 -0.02417 0.00019 0.00210 0.00344 0.00554 -0.01864 D88 -0.00782 0.00003 0.00117 -0.00007 0.00111 -0.00671 D89 3.14101 0.00005 0.00130 0.00077 0.00207 -3.14010 D90 3.12920 0.00004 0.00114 -0.00002 0.00113 3.13033 D91 -0.00515 0.00006 0.00127 0.00083 0.00209 -0.00306 D92 0.00150 -0.00001 -0.00090 0.00052 -0.00038 0.00112 D93 -3.13247 0.00002 -0.00071 0.00149 0.00078 -3.13169 D94 3.13585 -0.00003 -0.00102 -0.00032 -0.00134 3.13451 D95 0.00188 0.00000 -0.00083 0.00065 -0.00018 0.00170 D96 0.00497 0.00007 0.00142 0.00187 0.00329 0.00825 D97 -3.13381 0.00005 -0.00187 0.00268 0.00080 -3.13301 D98 3.13897 0.00004 0.00123 0.00091 0.00213 3.14110 D99 0.00019 0.00002 -0.00206 0.00171 -0.00035 -0.00016 Item Value Threshold Converged? Maximum Force 0.003542 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.480319 0.001800 NO RMS Displacement 0.100610 0.001200 NO Predicted change in Energy=-2.774327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101137 0.005097 0.026321 2 6 0 -0.055111 -0.004763 1.578618 3 8 0 1.348895 0.059725 1.826511 4 6 0 1.964434 0.786182 0.756929 5 8 0 0.989381 0.864757 -0.293852 6 6 0 2.302613 2.208917 1.196800 7 1 0 3.064827 2.194952 1.982361 8 1 0 2.681146 2.787301 0.347897 9 1 0 1.407836 2.704624 1.585245 10 6 0 3.185384 -0.001654 0.291007 11 1 0 2.878421 -0.987885 -0.069619 12 1 0 3.692664 0.528025 -0.521427 13 1 0 3.888933 -0.135306 1.119033 14 1 0 -0.548067 0.908357 1.945695 15 6 0 -0.663388 -1.215523 2.245283 16 6 0 0.033869 -2.429954 2.311896 17 6 0 -0.554583 -3.551294 2.894956 18 6 0 -1.848470 -3.475713 3.417542 19 6 0 -2.547052 -2.269553 3.358839 20 6 0 -1.954702 -1.145671 2.779505 21 1 0 -2.500636 -0.206058 2.739743 22 1 0 -3.550663 -2.198703 3.769890 23 1 0 -2.305232 -4.350400 3.873312 24 1 0 -0.001510 -4.485749 2.945807 25 1 0 1.046410 -2.481180 1.925035 26 1 0 0.099267 -1.014792 -0.336186 27 6 0 -1.387219 0.516938 -0.577118 28 6 0 -1.618731 1.890557 -0.727321 29 6 0 -2.831783 2.349724 -1.239449 30 6 0 -3.830313 1.443390 -1.604709 31 6 0 -3.604865 0.073580 -1.462014 32 6 0 -2.387838 -0.385893 -0.955539 33 1 0 -2.213012 -1.454252 -0.853381 34 1 0 -4.372063 -0.639609 -1.752038 35 1 0 -4.774648 1.803052 -2.004997 36 1 0 -2.997040 3.417650 -1.357919 37 1 0 -0.832602 2.590395 -0.462564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553011 0.000000 3 O 2.312198 1.427180 0.000000 4 C 2.326041 2.319338 1.432004 0.000000 5 O 1.425045 2.313692 2.296360 1.435633 0.000000 6 C 3.464802 3.256535 2.434161 1.527097 2.398622 7 H 4.317972 3.838719 2.743703 2.167298 3.355300 8 H 3.947805 4.098462 3.376517 2.164592 2.640092 9 H 3.463335 3.079129 2.656535 2.162482 2.662935 10 C 3.297169 3.486941 2.394626 1.525938 2.432110 11 H 3.142130 3.505541 2.651838 2.160061 2.655378 12 H 3.868644 4.328957 3.350429 2.165091 2.733664 13 H 4.139370 3.972875 2.643928 2.164244 3.376947 14 H 2.167861 1.100699 2.081549 2.782221 2.716839 15 C 2.594192 1.510094 2.418865 3.623185 3.675107 16 C 3.342387 2.535185 2.857164 4.060608 4.307904 17 C 4.591579 3.815770 4.219509 5.452550 5.661609 18 C 5.164261 4.318017 5.025320 6.307206 6.377109 19 C 4.718285 3.808967 4.790821 6.038292 5.972638 20 C 3.512833 2.520366 3.643477 4.814821 4.706906 21 H 3.628339 2.714650 3.965290 4.985273 4.746532 22 H 5.547095 4.672679 5.734359 6.957282 6.819881 23 H 6.215121 5.404926 6.082042 7.370642 7.444299 24 H 5.357334 4.685223 4.872140 6.037333 6.332864 25 H 3.332200 2.732398 2.560743 3.589276 4.015222 26 H 1.100794 2.170361 2.719084 2.813762 2.080096 27 C 1.510009 2.587254 3.670531 3.617423 2.418562 28 C 2.534961 3.369644 4.322130 4.032582 2.835914 29 C 3.815217 4.603805 5.667652 5.425301 4.207206 30 C 4.316909 5.146151 6.364904 6.291928 5.028182 31 C 3.807354 4.674649 5.945951 6.037268 4.806003 32 C 2.519112 3.465376 4.679909 4.821678 3.661634 33 H 2.713594 3.559800 4.707561 5.006366 3.993268 34 H 4.671083 5.489297 6.784132 6.962686 5.756258 35 H 5.403758 6.195524 7.430843 7.353740 6.085429 36 H 4.684859 5.384340 6.348498 6.001120 4.851913 37 H 2.730900 3.392014 4.050072 3.544821 2.515137 6 7 8 9 10 6 C 0.000000 7 H 1.094656 0.000000 8 H 1.094738 1.780326 0.000000 9 H 1.094185 1.778506 1.777409 0.000000 10 C 2.546835 2.774940 2.834742 3.486929 0.000000 11 H 3.486389 3.791545 3.803323 4.305324 1.094042 12 H 2.776679 3.072748 2.623590 3.794218 1.094505 13 H 2.831579 2.618127 3.255001 3.799789 1.094747 14 H 3.221595 3.835319 4.063398 2.679936 4.183870 15 C 4.650082 5.059649 5.550548 4.482541 4.483940 16 C 5.282968 5.539409 6.171313 5.364671 4.462363 17 C 6.650363 6.852174 7.558785 6.686026 5.776491 18 C 7.380935 7.639153 8.316578 7.222009 6.869060 19 C 6.946247 7.302033 7.872204 6.597667 6.885912 20 C 5.646498 6.082012 6.547676 5.249542 5.824249 21 H 5.593208 6.108425 6.444532 5.008103 6.194265 22 H 7.765870 8.140280 8.683645 7.307667 7.893287 23 H 8.451070 8.674956 9.393577 8.294305 7.867107 24 H 7.292912 7.413664 8.175759 7.452439 6.108303 25 H 4.909723 5.093477 5.737301 5.209478 3.659687 26 H 4.194887 4.946985 4.646502 4.386150 3.308162 27 C 4.429947 5.402534 4.749925 4.156215 4.683084 28 C 4.379558 5.419478 4.522077 3.894968 5.262792 29 C 5.684818 6.721163 5.753567 5.106783 6.639095 30 C 6.785813 7.808641 6.929492 6.261368 7.409582 31 C 6.821089 7.800560 7.081949 6.429259 7.013290 32 C 5.776325 6.709961 6.120678 5.514891 5.723838 33 H 6.165461 7.015248 6.586852 6.029402 5.706342 34 H 7.833329 8.791348 8.117955 7.465159 7.854682 35 H 7.778422 8.803975 7.879956 7.205955 8.478839 36 H 6.006160 7.028421 5.962294 5.345425 7.254859 37 H 3.567714 4.617790 3.611377 3.037455 4.840537 11 12 13 14 15 11 H 0.000000 12 H 1.779074 0.000000 13 H 1.777897 1.780348 0.000000 14 H 4.404320 4.920889 4.632447 0.000000 15 C 4.237334 5.447002 4.812373 2.148003 0.000000 16 C 3.980283 5.492189 4.642181 3.408382 1.401943 17 C 5.210113 6.808202 5.879431 4.559564 2.426878 18 C 6.379112 7.889839 7.025614 4.803899 2.808392 19 C 6.544673 7.862377 7.140983 4.011487 2.428822 20 C 5.612617 6.752048 6.158414 2.625431 1.399201 21 H 6.118661 7.037832 6.592291 2.384315 2.153832 22 H 7.585579 8.849645 8.162856 4.690105 3.409901 23 H 7.329629 8.893116 7.982527 5.870081 3.895328 24 H 5.442596 7.127872 6.115472 5.513195 3.409280 25 H 3.092707 4.695014 3.772625 3.745897 2.151245 26 H 2.792038 3.914984 4.153640 3.053608 2.699244 27 C 4.551672 5.080200 5.580334 2.687372 3.389882 28 C 5.379811 5.487240 6.152032 3.042376 4.404179 29 C 6.716737 6.811943 7.543596 4.175888 5.436569 30 C 7.298952 7.655494 8.336535 4.864645 5.649927 31 C 6.715539 7.371917 7.928584 4.653316 4.904909 32 C 5.374079 6.164106 6.615474 3.671103 3.729246 33 H 5.172472 6.238319 6.547042 4.023529 3.472757 34 H 7.451265 8.241214 8.760218 5.540070 5.483113 35 H 8.372841 8.690342 9.411398 5.854266 6.639212 36 H 7.455837 7.334972 8.134828 4.817457 6.316273 37 H 5.170124 4.973417 5.676600 2.951258 4.673979 16 17 18 19 20 16 C 0.000000 17 C 1.394144 0.000000 18 C 2.420592 1.397480 0.000000 19 C 2.789798 2.414121 1.395094 0.000000 20 C 2.412976 2.785800 2.418155 1.396287 0.000000 21 H 3.398894 3.873217 3.402260 2.154865 1.087426 22 H 3.876608 3.401691 2.156934 1.086838 2.153330 23 H 3.405514 2.158825 1.086938 2.157101 3.404346 24 H 2.151602 1.087052 2.157305 3.400280 3.872820 25 H 1.085138 2.156170 3.405437 3.874733 3.394168 26 H 3.003214 4.159524 4.892881 4.714938 3.734093 27 C 4.364637 5.412863 5.666685 4.959990 3.788565 28 C 5.534866 6.623220 6.784506 5.904659 4.650741 29 C 6.608277 7.556517 7.522645 6.524036 5.398060 30 C 6.728632 7.478253 7.303991 6.330049 5.426094 31 C 5.809515 6.436391 6.284304 5.463503 4.711698 32 C 4.551811 5.311017 5.381612 4.710349 3.836069 33 H 4.002430 4.604129 4.739196 4.303382 3.655107 34 H 6.255648 6.681738 6.413780 5.666432 5.160874 35 H 7.725007 8.395684 8.113680 7.093590 6.287966 36 H 7.539790 8.521663 8.464201 7.402336 6.247292 37 H 5.801060 7.005039 7.272198 6.415727 5.072308 21 22 23 24 25 21 H 0.000000 22 H 2.476770 0.000000 23 H 4.301014 2.488291 0.000000 24 H 4.960226 4.301880 2.487111 0.000000 25 H 4.292024 4.961488 4.303867 2.481614 0.000000 26 H 4.107906 5.619919 5.884536 4.777989 2.856658 27 C 3.572673 5.563422 6.658833 6.273600 4.601308 28 C 4.146576 6.378034 7.783743 7.534225 5.766287 29 C 4.740850 6.804296 8.444480 8.500030 6.956435 30 C 4.833528 6.498412 8.118041 8.397715 7.186361 31 C 4.353423 5.704299 7.051691 7.293870 6.295496 32 C 3.701375 5.193084 6.248355 6.141977 4.947929 33 H 3.814611 4.870128 5.544168 5.339901 4.404317 34 H 4.885316 5.796306 7.048853 7.480928 6.802361 35 H 5.632070 7.131724 8.861010 9.318922 8.227060 36 H 5.492588 7.625244 9.390793 9.484671 7.869148 37 H 4.566975 6.945284 8.315232 7.898070 5.912038 26 27 28 29 30 26 H 0.000000 27 C 2.147996 0.000000 28 C 3.397876 1.401067 0.000000 29 C 4.552682 2.425810 1.394491 0.000000 30 C 4.805561 2.807662 2.420922 1.397110 0.000000 31 C 4.021522 2.428490 2.790324 2.414129 1.395553 32 C 2.639092 1.399838 2.413677 2.785910 2.418354 33 H 2.409824 2.154958 3.399530 3.873261 3.402423 34 H 4.705125 3.409888 3.877193 3.401664 2.157332 35 H 5.871986 3.894561 3.405866 2.158619 1.086901 36 H 5.502510 3.408124 2.151605 1.087112 2.157070 37 H 3.725819 2.149406 1.085296 2.158287 3.406815 31 32 33 34 35 31 C 0.000000 32 C 1.395990 0.000000 33 H 2.154521 1.087378 0.000000 34 H 1.086897 2.153122 2.476435 0.000000 35 H 2.157381 3.404365 4.300956 2.488504 0.000000 36 H 3.400455 3.872981 4.960312 4.302019 2.487072 37 H 3.875397 3.394124 4.291554 4.962203 4.305663 36 37 36 H 0.000000 37 H 2.484111 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.563545 -0.535867 -0.573162 2 6 0 -0.519543 -0.576008 0.539111 3 8 0 -0.973943 -1.926071 0.451399 4 6 0 0.116326 -2.742788 0.009898 5 8 0 1.119935 -1.845035 -0.487948 6 6 0 0.714791 -3.520645 1.179857 7 1 0 -0.012463 -4.237707 1.573807 8 1 0 1.607109 -4.065280 0.854907 9 1 0 0.998895 -2.832860 1.982026 10 6 0 -0.392078 -3.645432 -1.110480 11 1 0 -0.751709 -3.037552 -1.945988 12 1 0 0.411537 -4.296293 -1.468983 13 1 0 -1.217153 -4.268433 -0.750491 14 1 0 -0.027436 -0.402976 1.508352 15 6 0 -1.668386 0.389578 0.371225 16 6 0 -2.713461 0.120121 -0.523569 17 6 0 -3.747991 1.038153 -0.698509 18 6 0 -3.751801 2.239019 0.016234 19 6 0 -2.717539 2.512393 0.911698 20 6 0 -1.684730 1.589853 1.090139 21 1 0 -0.882720 1.804454 1.792438 22 1 0 -2.715993 3.439919 1.478186 23 1 0 -4.559960 2.952986 -0.120024 24 1 0 -4.555733 0.815136 -1.390968 25 1 0 -2.720192 -0.822170 -1.061684 26 1 0 0.063269 -0.397550 -1.543904 27 6 0 1.631200 0.517060 -0.395441 28 6 0 2.734237 0.294305 0.439233 29 6 0 3.685853 1.295047 0.633000 30 6 0 3.546290 2.532018 -0.001304 31 6 0 2.452449 2.759289 -0.837624 32 6 0 1.503571 1.754880 -1.036578 33 1 0 0.656956 1.933088 -1.695270 34 1 0 2.340075 3.715100 -1.342739 35 1 0 4.289728 3.310363 0.149807 36 1 0 4.541128 1.107915 1.277437 37 1 0 2.850331 -0.675140 0.913118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4139371 0.3534923 0.2141617 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1407.7666837057 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.59D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.001101 0.005432 -0.020663 Ang= -2.45 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) = -809.099173155 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0096 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 -0.000244548 0.000105853 -0.000507834 2 6 0.000568780 -0.000115752 0.000654531 3 8 -0.000621157 -0.000510701 -0.000459110 4 6 0.000006759 -0.000025762 -0.000398465 5 8 0.000255791 0.000314637 0.000670372 6 6 0.000069011 -0.000040162 0.000050133 7 1 -0.000053993 -0.000045850 -0.000031679 8 1 -0.000011699 0.000012656 0.000051178 9 1 0.000045863 0.000004984 -0.000027301 10 6 0.000134527 0.000126187 -0.000021546 11 1 0.000057847 0.000021853 -0.000011510 12 1 -0.000044482 -0.000046085 0.000028776 13 1 0.000002413 -0.000042726 -0.000071066 14 1 -0.000381949 -0.000051180 -0.000159515 15 6 0.000693854 -0.000216598 0.000229951 16 6 -0.000180847 0.000595777 -0.000132184 17 6 -0.000423336 -0.000011907 0.000101617 18 6 0.000295085 -0.000093408 -0.000098705 19 6 -0.000037956 0.000228513 -0.000199803 20 6 -0.000320090 0.000079300 -0.000415492 21 1 0.000008224 -0.000040467 0.000128577 22 1 0.000020861 0.000006032 -0.000032243 23 1 0.000034945 0.000081329 -0.000013175 24 1 0.000047357 0.000091955 0.000009508 25 1 0.000222235 0.000147796 -0.000113207 26 1 -0.000202467 -0.000234392 0.000366600 27 6 -0.000143893 0.000105002 0.000011440 28 6 0.000251740 -0.000412448 0.000079618 29 6 -0.000244393 -0.000080410 -0.000066563 30 6 0.000151518 0.000122518 0.000041115 31 6 0.000142854 -0.000049746 0.000037836 32 6 -0.000118799 0.000047148 0.000114016 33 1 -0.000010179 -0.000000833 0.000099322 34 1 0.000032455 0.000031648 0.000028086 35 1 0.000048683 -0.000028919 0.000004507 36 1 0.000045494 -0.000055421 -0.000011508 37 1 -0.000096509 -0.000020422 0.000063720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693854 RMS 0.000221584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001073722 RMS 0.000178501 Search for a local minimum. Step number 6 out of a maximum of 216 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 5 6 DE= -1.62D-04 DEPred=-2.77D-04 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 3.5305D+00 1.0185D+00 Trust test= 5.84D-01 RLast= 3.40D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00254 0.00275 0.00324 0.00587 0.00983 Eigenvalues --- 0.01450 0.01903 0.01965 0.02788 0.02795 Eigenvalues --- 0.02827 0.02830 0.02834 0.02837 0.02847 Eigenvalues --- 0.02848 0.02856 0.02858 0.02861 0.02863 Eigenvalues --- 0.02864 0.02866 0.02868 0.02871 0.04685 Eigenvalues --- 0.04809 0.04892 0.05492 0.05564 0.05590 Eigenvalues --- 0.05608 0.05628 0.05952 0.07620 0.08732 Eigenvalues --- 0.08990 0.09326 0.13909 0.15096 0.15771 Eigenvalues --- 0.15945 0.15992 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16055 Eigenvalues --- 0.16285 0.19474 0.20370 0.21990 0.21997 Eigenvalues --- 0.22000 0.22003 0.23449 0.23495 0.24602 Eigenvalues --- 0.24965 0.27808 0.28599 0.28793 0.31022 Eigenvalues --- 0.31457 0.31833 0.31954 0.32137 0.32149 Eigenvalues --- 0.32170 0.32187 0.32216 0.32367 0.33167 Eigenvalues --- 0.33217 0.33234 0.33269 0.33272 0.33297 Eigenvalues --- 0.33307 0.33324 0.33344 0.33673 0.37489 Eigenvalues --- 0.39160 0.42271 0.42741 0.50350 0.50424 Eigenvalues --- 0.50613 0.50687 0.55651 0.56126 0.56470 Eigenvalues --- 0.56532 0.56677 0.56759 0.56950 0.59276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.82572038D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91940 0.24920 -0.43018 0.26158 Iteration 1 RMS(Cart)= 0.03524196 RMS(Int)= 0.00043043 Iteration 2 RMS(Cart)= 0.00072179 RMS(Int)= 0.00001893 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93476 -0.00053 -0.00040 0.00070 0.00029 2.93505 R2 2.69295 0.00032 -0.00051 -0.00006 -0.00057 2.69237 R3 2.08020 0.00006 0.00001 0.00008 0.00009 2.08029 R4 2.85350 -0.00033 0.00043 -0.00109 -0.00066 2.85284 R5 2.69698 -0.00048 -0.00025 -0.00224 -0.00249 2.69449 R6 2.08002 0.00008 -0.00041 0.00073 0.00032 2.08034 R7 2.85366 -0.00107 0.00042 -0.00243 -0.00201 2.85166 R8 2.70610 0.00008 0.00016 0.00002 0.00019 2.70628 R9 2.71295 -0.00031 -0.00022 -0.00068 -0.00088 2.71207 R10 2.88580 -0.00004 0.00030 -0.00056 -0.00025 2.88554 R11 2.88361 0.00011 0.00013 0.00004 0.00017 2.88378 R12 2.06860 -0.00006 0.00006 -0.00028 -0.00022 2.06838 R13 2.06875 -0.00004 0.00012 -0.00034 -0.00021 2.06854 R14 2.06771 -0.00004 0.00010 -0.00031 -0.00021 2.06750 R15 2.06744 -0.00003 0.00020 -0.00036 -0.00017 2.06727 R16 2.06831 -0.00007 -0.00003 -0.00016 -0.00019 2.06812 R17 2.06877 -0.00005 0.00010 -0.00029 -0.00019 2.06858 R18 2.64929 -0.00082 -0.00037 -0.00094 -0.00131 2.64798 R19 2.64411 -0.00002 -0.00060 0.00069 0.00009 2.64420 R20 2.63455 -0.00001 -0.00058 0.00071 0.00012 2.63468 R21 2.05061 0.00024 0.00000 0.00001 0.00001 2.05062 R22 2.64086 -0.00021 -0.00009 -0.00054 -0.00063 2.64022 R23 2.05423 -0.00005 0.00009 -0.00027 -0.00017 2.05406 R24 2.63634 0.00011 -0.00055 0.00075 0.00020 2.63655 R25 2.05402 -0.00009 0.00011 -0.00040 -0.00029 2.05372 R26 2.63860 -0.00030 -0.00024 -0.00034 -0.00058 2.63802 R27 2.05383 -0.00003 0.00009 -0.00023 -0.00015 2.05368 R28 2.05494 -0.00004 0.00021 -0.00044 -0.00023 2.05471 R29 2.64763 -0.00047 -0.00042 -0.00056 -0.00099 2.64664 R30 2.64531 -0.00013 -0.00031 0.00033 0.00002 2.64533 R31 2.63521 0.00003 -0.00040 0.00050 0.00009 2.63530 R32 2.05091 -0.00007 -0.00002 -0.00029 -0.00031 2.05060 R33 2.64016 -0.00022 -0.00036 -0.00020 -0.00055 2.63960 R34 2.05434 -0.00006 0.00011 -0.00035 -0.00024 2.05411 R35 2.63721 -0.00004 -0.00038 0.00033 -0.00005 2.63717 R36 2.05395 -0.00005 0.00010 -0.00032 -0.00022 2.05373 R37 2.63804 -0.00022 -0.00041 -0.00006 -0.00047 2.63757 R38 2.05394 -0.00005 0.00007 -0.00027 -0.00020 2.05374 R39 2.05485 0.00001 0.00018 -0.00037 -0.00019 2.05465 A1 1.77800 -0.00013 0.00083 -0.00210 -0.00127 1.77673 A2 1.89429 -0.00014 -0.00318 0.00030 -0.00288 1.89141 A3 2.01179 -0.00022 -0.00251 0.00198 -0.00053 2.01126 A4 1.92368 0.00020 0.00209 0.00011 0.00219 1.92587 A5 1.93639 0.00030 0.00266 -0.00029 0.00237 1.93875 A6 1.91506 0.00000 0.00024 -0.00011 0.00012 1.91518 A7 1.77469 0.00009 0.00010 -0.00091 -0.00071 1.77398 A8 1.89104 0.00001 -0.00137 0.00100 -0.00042 1.89063 A9 2.02019 -0.00059 -0.00403 -0.00064 -0.00468 2.01551 A10 1.92322 0.00030 0.00161 0.00205 0.00367 1.92689 A11 1.93458 0.00009 0.00346 -0.00119 0.00234 1.93692 A12 1.91507 0.00014 0.00031 -0.00014 0.00007 1.91514 A13 1.89236 0.00006 0.00081 -0.00053 0.00028 1.89264 A14 1.85721 -0.00016 -0.00032 -0.00038 -0.00069 1.85652 A15 1.93123 -0.00008 0.00013 -0.00108 -0.00096 1.93027 A16 1.88607 0.00024 0.00063 0.00051 0.00115 1.88721 A17 1.88624 0.00020 -0.00010 0.00098 0.00088 1.88712 A18 1.92645 -0.00002 -0.00033 0.00060 0.00026 1.92671 A19 1.97335 -0.00018 -0.00004 -0.00062 -0.00066 1.97269 A20 1.89893 -0.00002 0.00037 -0.00092 -0.00053 1.89840 A21 1.92732 -0.00008 0.00073 -0.00131 -0.00058 1.92675 A22 1.92350 0.00007 -0.00003 0.00028 0.00025 1.92375 A23 1.92116 0.00003 -0.00017 0.00060 0.00043 1.92159 A24 1.89912 0.00001 -0.00028 0.00025 -0.00003 1.89909 A25 1.89697 0.00001 -0.00044 0.00051 0.00007 1.89704 A26 1.89515 -0.00004 0.00018 -0.00032 -0.00014 1.89501 A27 1.91938 0.00006 0.00037 0.00013 0.00050 1.91988 A28 1.92584 -0.00003 -0.00007 -0.00007 -0.00014 1.92570 A29 1.92442 0.00009 0.00028 0.00009 0.00037 1.92479 A30 1.89824 -0.00004 -0.00045 -0.00002 -0.00047 1.89776 A31 1.89608 -0.00006 0.00007 -0.00016 -0.00009 1.89599 A32 1.89933 -0.00002 -0.00021 0.00003 -0.00019 1.89915 A33 2.11201 -0.00033 -0.00200 0.00277 0.00076 2.11277 A34 2.09472 -0.00014 0.00144 -0.00411 -0.00267 2.09204 A35 2.07614 0.00046 0.00035 0.00130 0.00165 2.07778 A36 2.10213 -0.00021 -0.00025 -0.00085 -0.00109 2.10105 A37 2.08063 -0.00006 -0.00121 0.00007 -0.00114 2.07949 A38 2.10015 0.00027 0.00142 0.00082 0.00225 2.10240 A39 2.09866 0.00001 0.00008 0.00023 0.00030 2.09897 A40 2.09004 -0.00008 0.00003 -0.00048 -0.00045 2.08959 A41 2.09447 0.00007 -0.00011 0.00026 0.00015 2.09462 A42 2.08823 0.00005 -0.00001 0.00013 0.00011 2.08834 A43 2.09712 -0.00002 -0.00001 0.00005 0.00004 2.09716 A44 2.09782 -0.00004 0.00003 -0.00018 -0.00015 2.09767 A45 2.09547 -0.00010 0.00001 0.00009 0.00010 2.09557 A46 2.09768 0.00006 -0.00006 0.00025 0.00019 2.09788 A47 2.09001 0.00004 0.00004 -0.00034 -0.00030 2.08971 A48 2.10569 -0.00022 -0.00018 -0.00090 -0.00108 2.10462 A49 2.08577 0.00018 0.00030 0.00099 0.00129 2.08705 A50 2.09172 0.00004 -0.00012 -0.00009 -0.00021 2.09151 A51 2.11286 0.00005 0.00040 0.00001 0.00043 2.11328 A52 2.09234 -0.00019 -0.00068 -0.00026 -0.00092 2.09143 A53 2.07741 0.00013 0.00013 0.00036 0.00049 2.07791 A54 2.10126 -0.00005 -0.00019 -0.00004 -0.00023 2.10103 A55 2.07871 0.00005 -0.00044 0.00052 0.00009 2.07880 A56 2.10292 0.00000 0.00062 -0.00046 0.00017 2.10309 A57 2.09917 -0.00002 0.00014 -0.00010 0.00004 2.09921 A58 2.08946 -0.00002 -0.00004 -0.00015 -0.00019 2.08927 A59 2.09455 0.00004 -0.00009 0.00024 0.00015 2.09470 A60 2.08813 0.00000 -0.00001 -0.00001 -0.00001 2.08811 A61 2.09738 0.00001 -0.00004 0.00009 0.00005 2.09743 A62 2.09765 -0.00001 0.00005 -0.00009 -0.00003 2.09761 A63 2.09555 -0.00003 -0.00006 0.00017 0.00011 2.09567 A64 2.09758 0.00002 0.00005 -0.00002 0.00002 2.09760 A65 2.09003 0.00001 0.00001 -0.00016 -0.00014 2.08988 A66 2.10479 -0.00004 -0.00001 -0.00038 -0.00039 2.10439 A67 2.08673 -0.00001 0.00001 0.00032 0.00033 2.08706 A68 2.09166 0.00005 -0.00001 0.00007 0.00006 2.09173 D1 -0.61506 -0.00021 0.00259 -0.00659 -0.00399 -0.61905 D2 1.41126 0.00017 0.00399 -0.00433 -0.00037 1.41090 D3 -2.71306 -0.00007 0.00018 -0.00418 -0.00395 -2.71701 D4 1.41464 -0.00010 0.00408 -0.00736 -0.00328 1.41136 D5 -2.84222 0.00028 0.00548 -0.00509 0.00035 -2.84188 D6 -0.68336 0.00004 0.00168 -0.00494 -0.00324 -0.68660 D7 -2.71313 -0.00038 0.00009 -0.00586 -0.00576 -2.71890 D8 -0.68681 0.00001 0.00149 -0.00359 -0.00213 -0.68895 D9 1.47205 -0.00023 -0.00231 -0.00344 -0.00572 1.46633 D10 0.48775 0.00017 -0.00164 0.00663 0.00498 0.49273 D11 -1.52045 0.00031 0.00072 0.00731 0.00802 -1.51243 D12 2.63792 -0.00002 -0.00279 0.00758 0.00479 2.64271 D13 1.43884 0.00014 0.01786 0.00135 0.01921 1.45806 D14 -1.66613 0.00018 0.02100 -0.00201 0.01899 -1.64714 D15 -0.57010 0.00024 0.01655 0.00296 0.01952 -0.55059 D16 2.60811 0.00028 0.01969 -0.00039 0.01930 2.62741 D17 -2.69995 -0.00021 0.01202 0.00310 0.01511 -2.68484 D18 0.47826 -0.00017 0.01515 -0.00025 0.01489 0.49315 D19 0.53123 0.00025 -0.00249 0.00410 0.00160 0.53283 D20 -1.47142 0.00008 -0.00163 0.00260 0.00097 -1.47045 D21 2.68846 -0.00036 -0.00540 0.00220 -0.00318 2.68528 D22 1.36722 0.00012 0.03749 0.00835 0.04580 1.41302 D23 -1.74690 0.00032 0.04540 0.01021 0.05557 -1.69133 D24 -0.64163 0.00033 0.03724 0.01079 0.04808 -0.59355 D25 2.52744 0.00053 0.04515 0.01265 0.05785 2.58529 D26 -2.76970 -0.00020 0.03276 0.00910 0.04186 -2.72784 D27 0.39936 0.00000 0.04067 0.01096 0.05163 0.45099 D28 -0.24868 -0.00005 0.00144 -0.00003 0.00140 -0.24728 D29 1.79632 0.00005 0.00121 0.00034 0.00155 1.79787 D30 -2.31769 -0.00007 0.00168 -0.00080 0.00087 -2.31682 D31 -0.17741 -0.00007 0.00032 -0.00472 -0.00442 -0.18182 D32 -2.25211 0.00001 0.00038 -0.00375 -0.00338 -2.25549 D33 1.86488 0.00011 0.00072 -0.00401 -0.00331 1.86157 D34 1.13990 0.00007 0.00023 -0.00446 -0.00423 1.13567 D35 -3.04455 0.00007 0.00032 -0.00480 -0.00448 -3.04902 D36 -0.95467 0.00009 0.00043 -0.00464 -0.00422 -0.95889 D37 -3.11625 -0.00006 -0.00013 -0.00494 -0.00507 -3.12132 D38 -1.01751 -0.00005 -0.00004 -0.00529 -0.00532 -1.02282 D39 1.07237 -0.00004 0.00007 -0.00513 -0.00506 1.06731 D40 -0.97850 -0.00006 -0.00066 -0.00389 -0.00455 -0.98305 D41 1.12024 -0.00005 -0.00056 -0.00423 -0.00480 1.11545 D42 -3.07306 -0.00004 -0.00046 -0.00408 -0.00454 -3.07760 D43 1.05898 0.00001 0.00440 -0.00438 0.00003 1.05900 D44 -3.13016 -0.00002 0.00403 -0.00437 -0.00033 -3.13049 D45 -1.03151 -0.00001 0.00390 -0.00432 -0.00042 -1.03193 D46 -0.96535 0.00008 0.00460 -0.00455 0.00005 -0.96530 D47 1.12870 0.00005 0.00423 -0.00453 -0.00031 1.12839 D48 -3.05584 0.00006 0.00410 -0.00448 -0.00039 -3.05623 D49 -3.08052 -0.00004 0.00500 -0.00581 -0.00081 -3.08133 D50 -0.98646 -0.00007 0.00463 -0.00579 -0.00117 -0.98763 D51 1.11218 -0.00006 0.00450 -0.00575 -0.00125 1.11093 D52 -3.10825 0.00015 0.00557 0.00216 0.00780 -3.10045 D53 0.05813 0.00016 0.00653 0.00028 0.00689 0.06502 D54 0.00615 -0.00005 -0.00219 0.00024 -0.00196 0.00420 D55 -3.11065 -0.00005 -0.00122 -0.00164 -0.00287 -3.11352 D56 3.10398 -0.00020 -0.00633 -0.00252 -0.00876 3.09521 D57 -0.03533 -0.00019 -0.00588 -0.00388 -0.00970 -0.04502 D58 -0.01070 0.00001 0.00155 -0.00073 0.00082 -0.00988 D59 3.13318 0.00002 0.00200 -0.00209 -0.00011 3.13306 D60 0.00187 0.00005 0.00119 0.00049 0.00169 0.00356 D61 -3.13538 0.00005 0.00116 0.00029 0.00145 -3.13393 D62 3.11839 0.00004 0.00015 0.00238 0.00257 3.12096 D63 -0.01886 0.00004 0.00012 0.00218 0.00233 -0.01653 D64 -0.00544 0.00000 0.00047 -0.00072 -0.00026 -0.00569 D65 -3.13979 -0.00001 0.00022 -0.00027 -0.00005 -3.13984 D66 3.13180 0.00000 0.00050 -0.00053 -0.00002 3.13178 D67 -0.00255 0.00000 0.00026 -0.00008 0.00019 -0.00237 D68 0.00092 -0.00004 -0.00111 0.00023 -0.00088 0.00003 D69 -3.13280 -0.00002 -0.00042 0.00025 -0.00017 -3.13297 D70 3.13526 -0.00003 -0.00086 -0.00022 -0.00109 3.13418 D71 0.00154 -0.00001 -0.00018 -0.00020 -0.00037 0.00117 D72 0.00723 0.00003 0.00009 0.00049 0.00059 0.00782 D73 -3.13665 0.00002 -0.00036 0.00186 0.00153 -3.13513 D74 3.14099 0.00001 -0.00059 0.00048 -0.00012 3.14087 D75 -0.00290 0.00000 -0.00104 0.00185 0.00082 -0.00208 D76 -3.09903 -0.00003 0.00201 -0.00336 -0.00137 -3.10040 D77 0.06837 -0.00003 0.00188 -0.00446 -0.00258 0.06579 D78 0.00625 -0.00008 -0.00113 -0.00005 -0.00118 0.00507 D79 -3.10953 -0.00007 -0.00125 -0.00115 -0.00239 -3.11192 D80 3.09384 0.00003 -0.00185 0.00306 0.00120 3.09504 D81 -0.04808 0.00004 -0.00224 0.00323 0.00099 -0.04709 D82 -0.01187 0.00007 0.00120 -0.00022 0.00098 -0.01089 D83 3.12939 0.00008 0.00082 -0.00004 0.00077 3.13017 D84 0.00300 0.00003 0.00061 -0.00030 0.00031 0.00331 D85 -3.13406 0.00004 0.00021 0.00044 0.00065 -3.13341 D86 3.11842 0.00003 0.00070 0.00083 0.00154 3.11996 D87 -0.01864 0.00004 0.00030 0.00157 0.00188 -0.01676 D88 -0.00671 0.00003 -0.00015 0.00092 0.00077 -0.00594 D89 -3.14010 0.00001 -0.00037 0.00070 0.00034 -3.13976 D90 3.13033 0.00002 0.00025 0.00017 0.00043 3.13076 D91 -0.00306 0.00000 0.00004 -0.00004 0.00000 -0.00306 D92 0.00112 -0.00003 0.00022 -0.00118 -0.00097 0.00015 D93 -3.13169 -0.00004 -0.00019 -0.00049 -0.00067 -3.13237 D94 3.13451 -0.00001 0.00043 -0.00097 -0.00054 3.13397 D95 0.00170 -0.00002 0.00003 -0.00027 -0.00025 0.00145 D96 0.00825 -0.00002 -0.00075 0.00084 0.00008 0.00834 D97 -3.13301 -0.00003 -0.00036 0.00066 0.00029 -3.13272 D98 3.14110 -0.00001 -0.00035 0.00015 -0.00020 3.14090 D99 -0.00016 -0.00002 0.00004 -0.00003 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.001074 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.217766 0.001800 NO RMS Displacement 0.035298 0.001200 NO Predicted change in Energy=-5.049752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100014 0.010429 0.031847 2 6 0 -0.046774 -0.000807 1.584056 3 8 0 1.357469 0.058386 1.824219 4 6 0 1.969997 0.785280 0.753073 5 8 0 0.988798 0.870828 -0.290783 6 6 0 2.316820 2.204693 1.196464 7 1 0 3.080251 2.183562 1.980520 8 1 0 2.697305 2.783536 0.348892 9 1 0 1.425845 2.704554 1.587991 10 6 0 3.185439 -0.005109 0.276890 11 1 0 2.873459 -0.989108 -0.085251 12 1 0 3.689107 0.525519 -0.537033 13 1 0 3.894036 -0.143754 1.099642 14 1 0 -0.538195 0.912246 1.953855 15 6 0 -0.657459 -1.211719 2.245821 16 6 0 0.055502 -2.413219 2.353441 17 6 0 -0.539730 -3.537704 2.923576 18 6 0 -1.855539 -3.477950 3.389505 19 6 0 -2.570272 -2.284051 3.287797 20 6 0 -1.971660 -1.156464 2.723023 21 1 0 -2.530114 -0.226306 2.651135 22 1 0 -3.591556 -2.225374 3.654653 23 1 0 -2.317316 -4.355043 3.835117 24 1 0 0.025557 -4.462240 3.008229 25 1 0 1.083495 -2.450531 2.007937 26 1 0 0.098679 -1.010254 -0.329504 27 6 0 -1.389965 0.520074 -0.564273 28 6 0 -1.616253 1.891889 -0.732916 29 6 0 -2.832433 2.349028 -1.239546 30 6 0 -3.838845 1.442285 -1.580217 31 6 0 -3.618811 0.073830 -1.417700 32 6 0 -2.398954 -0.383820 -0.917105 33 1 0 -2.228414 -1.451206 -0.799758 34 1 0 -4.392540 -0.639897 -1.687988 35 1 0 -4.785375 1.800261 -1.976501 36 1 0 -2.993513 3.415682 -1.373122 37 1 0 -0.824612 2.591744 -0.485896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553162 0.000000 3 O 2.310661 1.425861 0.000000 4 C 2.324975 2.318584 1.432104 0.000000 5 O 1.424741 2.312397 2.295477 1.435168 0.000000 6 C 3.465864 3.255923 2.433323 1.526962 2.398905 7 H 4.316702 3.834963 2.740215 2.166675 3.355036 8 H 3.951662 4.099777 3.376121 2.164570 2.643224 9 H 3.465276 3.080196 2.657571 2.162592 2.661457 10 C 3.294616 3.486532 2.395774 1.526029 2.432027 11 H 3.139160 3.505864 2.653591 2.160436 2.655853 12 H 3.866055 4.328146 3.351158 2.164991 2.733413 13 H 4.137196 3.973043 2.645760 2.164518 3.376843 14 H 2.167807 1.100869 2.083128 2.783707 2.715110 15 C 2.589608 1.509032 2.418853 3.622131 3.671720 16 C 3.359770 2.534195 2.843242 4.056707 4.318325 17 C 4.598336 3.814048 4.211866 5.449588 5.666009 18 C 5.150197 4.315298 5.027844 6.305604 6.367625 19 C 4.687006 3.805782 4.801690 6.038184 5.952015 20 C 3.479530 2.517534 3.656065 4.815365 4.685857 21 H 3.580796 2.712284 3.984739 4.987680 4.716071 22 H 5.505852 4.669213 5.749687 6.958023 6.792096 23 H 6.199890 5.402037 6.084909 7.369055 7.433920 24 H 5.373955 4.683789 4.859211 6.033494 6.344520 25 H 3.370749 2.730994 2.530510 3.582045 4.040360 26 H 1.100840 2.168375 2.713866 2.810293 2.081414 27 C 1.509659 2.586658 3.669666 3.618713 2.419987 28 C 2.534508 3.378450 4.329399 4.036575 2.832726 29 C 3.814656 4.610244 5.673533 5.429473 4.205595 30 C 4.315995 5.145381 6.364514 6.294326 5.029447 31 C 3.806197 4.666429 5.939161 6.037648 4.809907 32 C 2.518147 3.454744 4.671308 4.821206 3.666508 33 H 2.712569 3.542003 4.692834 5.003980 4.000169 34 H 4.669746 5.477261 6.773906 6.962168 5.761360 35 H 5.402737 6.194817 7.430621 7.356345 6.086588 36 H 4.684231 5.394494 6.358102 6.006342 4.848354 37 H 2.730620 3.407500 4.063990 3.550802 2.507603 6 7 8 9 10 6 C 0.000000 7 H 1.094540 0.000000 8 H 1.094627 1.780121 0.000000 9 H 1.094071 1.778362 1.777137 0.000000 10 C 2.546240 2.775554 2.831961 3.486751 0.000000 11 H 3.486116 3.791571 3.801626 4.305632 1.093953 12 H 2.776294 3.075368 2.620530 3.792925 1.094403 13 H 2.830580 2.618128 3.250357 3.800436 1.094647 14 H 3.224154 3.835376 4.067689 2.683967 4.185595 15 C 4.649662 5.056560 5.551112 4.484428 4.483354 16 C 5.270414 5.515303 6.164706 5.353070 4.461790 17 C 6.642132 6.835678 7.554169 6.679301 5.775903 18 C 7.383119 7.641988 8.317447 7.227468 6.867347 19 C 6.957454 7.320994 7.878133 6.613961 6.883847 20 C 5.658518 6.101548 6.554337 5.266764 5.822788 21 H 5.614143 6.142751 6.456422 5.036848 6.193022 22 H 7.783129 8.170339 8.692929 7.331412 7.890914 23 H 8.453865 8.679090 9.394653 8.300527 7.865317 24 H 7.278761 7.386069 8.167716 7.439141 6.108280 25 H 4.883716 5.046048 5.722960 5.183480 3.659888 26 H 4.193401 4.942312 4.648217 4.386110 3.302441 27 C 4.436034 5.406108 4.760557 4.163290 4.681634 28 C 4.391972 5.431847 4.535650 3.911700 5.260662 29 C 5.698227 6.734690 5.769743 5.123895 6.637495 30 C 6.795840 7.816791 6.945622 6.272785 7.408398 31 C 6.826869 7.802327 7.096243 6.434551 7.012538 32 C 5.779801 6.708902 6.132434 5.517486 5.723154 33 H 6.165197 7.008810 6.596601 6.027048 5.706153 34 H 7.837555 8.790476 8.132322 7.467998 7.854264 35 H 7.789252 8.813229 7.897137 7.218213 8.477677 36 H 6.022367 7.046676 5.979159 5.366994 7.252848 37 H 3.584514 4.636570 3.624576 3.062400 4.837975 11 12 13 14 15 11 H 0.000000 12 H 1.778619 0.000000 13 H 1.777688 1.780064 0.000000 14 H 4.405960 4.921804 4.635675 0.000000 15 C 4.236842 5.445632 4.813562 2.147253 0.000000 16 C 3.989510 5.494917 4.632151 3.401597 1.401248 17 C 5.215193 6.809454 5.874003 4.554385 2.425576 18 C 6.374299 7.885973 7.029790 4.803156 2.806993 19 C 6.533646 7.855115 7.152354 4.015602 2.427852 20 C 5.602641 6.745466 6.169873 2.631730 1.399249 21 H 6.104775 7.029109 6.609361 2.397967 2.154566 22 H 7.570446 8.840005 8.178955 4.696849 3.408992 23 H 7.324134 8.888909 7.987407 5.869306 3.893773 24 H 5.453697 7.132196 6.103863 5.505871 3.407882 25 H 3.117878 4.703505 3.747713 3.733774 2.149922 26 H 2.785589 3.910606 4.147049 3.052104 2.691585 27 C 4.547953 5.079148 5.579422 2.687058 3.381169 28 C 5.373744 5.481987 6.153486 3.056247 4.407328 29 C 6.710645 6.808024 7.545273 4.186368 5.436655 30 C 7.293943 7.654982 8.336342 4.864658 5.639461 31 C 6.712288 7.374636 7.926362 4.643330 4.882993 32 C 5.371842 6.167320 6.612610 3.658500 3.704365 33 H 5.172346 6.244479 6.542289 4.003140 3.435230 34 H 7.448855 8.245963 8.756961 5.525228 5.454600 35 H 8.367505 8.689872 9.411377 5.854469 6.628704 36 H 7.448633 7.328676 8.137719 4.833689 6.321925 37 H 5.163211 4.964429 5.680010 2.975758 4.685782 16 17 18 19 20 16 C 0.000000 17 C 1.394210 0.000000 18 C 2.420570 1.397145 0.000000 19 C 2.790053 2.414002 1.395200 0.000000 20 C 2.413588 2.785848 2.418053 1.395979 0.000000 21 H 3.399503 3.873140 3.401975 2.154360 1.087306 22 H 3.876786 3.401519 2.157083 1.086760 2.152804 23 H 3.405335 2.158417 1.086784 2.156977 3.403988 24 H 2.151309 1.086960 2.157017 3.400146 3.872773 25 H 1.085143 2.157591 3.406206 3.875019 3.394102 26 H 3.027931 4.168704 4.872321 4.672336 3.691287 27 C 4.382538 5.417892 5.642102 4.908634 3.735702 28 C 5.554666 6.633952 6.773978 5.874926 4.621935 29 C 6.627874 7.565824 7.505739 6.483131 5.360164 30 C 6.745703 7.481217 7.269137 6.260385 5.362626 31 C 5.823013 6.431998 6.231652 5.366632 4.623020 32 C 4.565006 5.306085 5.330651 4.617514 3.745677 33 H 4.010537 4.590027 4.668689 4.185524 3.544402 34 H 6.266010 6.671428 6.346011 5.548183 5.058114 35 H 7.741828 8.398222 8.076972 7.021476 6.224528 36 H 7.560413 8.534181 8.455753 7.374975 6.223111 37 H 5.821176 7.019672 7.274801 6.407923 5.065763 21 22 23 24 25 21 H 0.000000 22 H 2.475879 0.000000 23 H 4.300414 2.488322 0.000000 24 H 4.960051 4.301737 2.486823 0.000000 25 H 4.291742 4.961701 4.304796 2.483302 0.000000 26 H 4.050844 5.564877 5.862483 4.802292 2.916828 27 C 3.492259 5.493981 6.631846 6.292053 4.643141 28 C 4.095570 6.332806 7.770622 7.554248 5.801510 29 C 4.675590 6.742002 8.423901 8.520861 6.994026 30 C 4.733003 6.396619 8.077742 8.417295 7.228990 31 C 4.222648 5.569187 6.992917 7.310690 6.341850 32 C 3.574123 5.070956 6.193617 6.157923 4.995459 33 H 3.674244 4.722210 5.470123 5.352335 4.455395 34 H 4.740008 5.630197 6.972342 7.495621 6.850197 35 H 5.532467 7.024303 8.817822 9.338711 8.269740 36 H 5.447335 7.580084 9.379081 9.506454 7.903543 37 H 4.548748 6.928546 8.316079 7.917726 5.940085 26 27 28 29 30 26 H 0.000000 27 C 2.147809 0.000000 28 C 3.395021 1.400544 0.000000 29 C 4.550206 2.425239 1.394541 0.000000 30 C 4.804511 2.807067 2.420739 1.396819 0.000000 31 C 4.022330 2.428008 2.790072 2.413847 1.395528 32 C 2.641186 1.399847 2.413585 2.785737 2.418194 33 H 2.414734 2.155085 3.399337 3.872987 3.402189 34 H 4.706770 3.409358 3.876837 3.401280 2.157238 35 H 5.870739 3.893851 3.405618 2.158293 1.086787 36 H 5.499064 3.407367 2.151431 1.086986 2.156795 37 H 3.721736 2.148857 1.085132 2.158297 3.406522 31 32 33 34 35 31 C 0.000000 32 C 1.395740 0.000000 33 H 2.154249 1.087275 0.000000 34 H 1.086793 2.152724 2.476007 0.000000 35 H 2.157243 3.404047 4.300559 2.488360 0.000000 36 H 3.400141 3.872682 4.959911 4.301643 2.486849 37 H 3.875009 3.393888 4.291225 4.961717 4.305344 36 37 36 H 0.000000 37 H 2.483984 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.553698 -0.545760 -0.569368 2 6 0 -0.526634 -0.577970 0.546051 3 8 0 -0.996342 -1.921023 0.452974 4 6 0 0.083673 -2.748722 0.006429 5 8 0 1.097126 -1.860193 -0.486658 6 6 0 0.671896 -3.539729 1.172583 7 1 0 -0.066181 -4.246286 1.565060 8 1 0 1.554721 -4.097505 0.844385 9 1 0 0.968375 -2.859616 1.976659 10 6 0 -0.434948 -3.640231 -1.118298 11 1 0 -0.787696 -3.024827 -1.951112 12 1 0 0.361345 -4.298109 -1.480005 13 1 0 -1.266746 -4.255941 -0.761556 14 1 0 -0.029674 -0.411422 1.514143 15 6 0 -1.660644 0.403677 0.380016 16 6 0 -2.736562 0.127420 -0.474139 17 6 0 -3.752389 1.065154 -0.654620 18 6 0 -3.704622 2.292054 0.012050 19 6 0 -2.637531 2.572543 0.865997 20 6 0 -1.624064 1.630645 1.051663 21 1 0 -0.797321 1.850761 1.722691 22 1 0 -2.595557 3.520815 1.395209 23 1 0 -4.498200 3.021129 -0.128606 24 1 0 -4.585663 0.836853 -1.314177 25 1 0 -2.780067 -0.834028 -0.975397 26 1 0 0.049162 -0.400399 -1.536923 27 6 0 1.629478 0.498677 -0.393530 28 6 0 2.744121 0.258778 0.419822 29 6 0 3.704496 1.251694 0.610983 30 6 0 3.561594 2.497466 -0.004430 31 6 0 2.454985 2.742106 -0.818719 32 6 0 1.497471 1.745832 -1.015423 33 1 0 0.641019 1.937587 -1.657206 34 1 0 2.339406 3.705256 -1.308722 35 1 0 4.311898 3.269493 0.144316 36 1 0 4.569188 1.051098 1.238365 37 1 0 2.861620 -0.716928 0.879936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4135340 0.3568388 0.2142098 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1408.9838818705 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.58D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000406 -0.001978 0.005978 Ang= 0.72 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) = -809.099250040 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.000355234 0.000009488 -0.000135214 2 6 0.000260946 -0.000138550 0.000310359 3 8 -0.000297401 -0.000244684 -0.000052639 4 6 0.000061046 0.000061559 -0.000290870 5 8 0.000192058 0.000294513 0.000190893 6 6 0.000032473 -0.000016710 -0.000016916 7 1 0.000004237 -0.000039983 0.000001163 8 1 0.000010364 0.000062272 -0.000017772 9 1 -0.000019791 0.000007034 -0.000000461 10 6 0.000021169 0.000020273 0.000003158 11 1 0.000006590 -0.000039748 -0.000001202 12 1 -0.000031646 0.000021895 0.000001419 13 1 0.000029444 -0.000032655 0.000006689 14 1 -0.000038432 0.000046177 -0.000095125 15 6 0.000502567 -0.000187534 0.000033696 16 6 -0.000104506 0.000471931 -0.000100472 17 6 -0.000235649 -0.000125866 0.000106175 18 6 0.000219947 -0.000108584 -0.000044135 19 6 -0.000066980 0.000210538 -0.000049291 20 6 -0.000398123 -0.000104948 -0.000005818 21 1 0.000034784 0.000010616 -0.000053718 22 1 -0.000036837 -0.000033367 0.000008410 23 1 -0.000020954 -0.000016750 0.000012416 24 1 0.000046795 -0.000002358 0.000018004 25 1 0.000095949 0.000038655 -0.000032226 26 1 -0.000012539 -0.000104159 0.000156257 27 6 0.000197789 0.000047715 -0.000087244 28 6 0.000124577 -0.000158438 0.000096164 29 6 -0.000171994 -0.000006817 -0.000056165 30 6 0.000054470 0.000122155 0.000025479 31 6 0.000066337 -0.000094772 0.000011346 32 6 -0.000131372 -0.000004979 -0.000033058 33 1 0.000013690 -0.000002751 0.000078503 34 1 -0.000029834 -0.000010665 0.000001234 35 1 -0.000024381 -0.000003943 -0.000022781 36 1 0.000013172 0.000030631 -0.000010641 37 1 -0.000012731 0.000022806 0.000044382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502567 RMS 0.000131106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396995 RMS 0.000068823 Search for a local minimum. Step number 7 out of a maximum of 216 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 5 6 7 DE= -7.69D-05 DEPred=-5.05D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 3.5305D+00 4.0411D-01 Trust test= 1.52D+00 RLast= 1.35D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00254 0.00275 0.00584 0.00941 Eigenvalues --- 0.01444 0.01910 0.01959 0.02755 0.02823 Eigenvalues --- 0.02825 0.02830 0.02832 0.02841 0.02844 Eigenvalues --- 0.02848 0.02855 0.02858 0.02861 0.02863 Eigenvalues --- 0.02864 0.02866 0.02869 0.02871 0.04678 Eigenvalues --- 0.04753 0.04895 0.05473 0.05566 0.05588 Eigenvalues --- 0.05604 0.05624 0.05910 0.07620 0.08723 Eigenvalues --- 0.08888 0.09275 0.13926 0.15206 0.15741 Eigenvalues --- 0.15883 0.15991 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16033 0.16081 Eigenvalues --- 0.16236 0.19540 0.20405 0.21984 0.21995 Eigenvalues --- 0.22000 0.22001 0.23486 0.23529 0.24180 Eigenvalues --- 0.24976 0.27792 0.28601 0.28792 0.30980 Eigenvalues --- 0.31627 0.31829 0.31983 0.32137 0.32148 Eigenvalues --- 0.32176 0.32187 0.32219 0.32352 0.33171 Eigenvalues --- 0.33217 0.33237 0.33267 0.33272 0.33297 Eigenvalues --- 0.33308 0.33322 0.33379 0.33600 0.37559 Eigenvalues --- 0.39157 0.41675 0.42850 0.50326 0.50425 Eigenvalues --- 0.50598 0.50654 0.54469 0.56148 0.56454 Eigenvalues --- 0.56532 0.56681 0.56744 0.56946 0.59934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.49310481D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33674 -0.25351 0.04085 -0.16166 0.03758 Iteration 1 RMS(Cart)= 0.04171149 RMS(Int)= 0.00068570 Iteration 2 RMS(Cart)= 0.00114573 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93505 -0.00008 0.00120 0.00022 0.00142 2.93647 R2 2.69237 0.00026 -0.00116 0.00081 -0.00036 2.69201 R3 2.08029 0.00004 0.00018 -0.00002 0.00016 2.08044 R4 2.85284 -0.00012 0.00025 -0.00064 -0.00039 2.85245 R5 2.69449 -0.00018 -0.00175 -0.00043 -0.00219 2.69230 R6 2.08034 0.00002 0.00003 0.00015 0.00018 2.08052 R7 2.85166 -0.00018 0.00002 -0.00034 -0.00033 2.85133 R8 2.70628 0.00022 0.00002 0.00067 0.00069 2.70698 R9 2.71207 -0.00015 -0.00056 -0.00042 -0.00097 2.71111 R10 2.88554 0.00001 0.00003 -0.00013 -0.00010 2.88544 R11 2.88378 0.00003 0.00013 -0.00005 0.00008 2.88386 R12 2.06838 0.00000 0.00005 -0.00011 -0.00006 2.06832 R13 2.06854 0.00005 0.00006 0.00004 0.00010 2.06865 R14 2.06750 0.00002 0.00005 -0.00008 -0.00003 2.06747 R15 2.06727 0.00003 0.00011 -0.00004 0.00007 2.06734 R16 2.06812 0.00000 0.00004 -0.00011 -0.00007 2.06805 R17 2.06858 0.00003 0.00007 -0.00002 0.00004 2.06862 R18 2.64798 -0.00040 -0.00059 -0.00062 -0.00121 2.64677 R19 2.64420 0.00029 -0.00024 0.00101 0.00078 2.64497 R20 2.63468 0.00018 -0.00025 0.00075 0.00050 2.63518 R21 2.05062 0.00010 -0.00014 0.00005 -0.00010 2.05052 R22 2.64022 -0.00008 -0.00034 -0.00017 -0.00052 2.63970 R23 2.05406 0.00003 0.00009 -0.00003 0.00006 2.05412 R24 2.63655 0.00017 -0.00024 0.00067 0.00043 2.63697 R25 2.05372 0.00003 0.00006 -0.00004 0.00001 2.05374 R26 2.63802 -0.00006 -0.00034 0.00003 -0.00031 2.63771 R27 2.05368 0.00004 0.00009 -0.00002 0.00007 2.05375 R28 2.05471 -0.00001 0.00008 -0.00022 -0.00014 2.05457 R29 2.64664 -0.00009 -0.00059 0.00000 -0.00059 2.64605 R30 2.64533 0.00007 -0.00004 0.00038 0.00035 2.64567 R31 2.63530 0.00014 -0.00018 0.00055 0.00037 2.63567 R32 2.05060 0.00002 -0.00008 -0.00004 -0.00012 2.05048 R33 2.63960 -0.00005 -0.00045 0.00006 -0.00039 2.63921 R34 2.05411 0.00003 0.00007 -0.00005 0.00002 2.05413 R35 2.63717 0.00009 -0.00023 0.00042 0.00019 2.63736 R36 2.05373 0.00003 0.00006 -0.00004 0.00002 2.05375 R37 2.63757 -0.00003 -0.00041 0.00013 -0.00028 2.63728 R38 2.05374 0.00003 0.00007 -0.00003 0.00003 2.05377 R39 2.05465 0.00001 0.00005 -0.00019 -0.00014 2.05451 A1 1.77673 -0.00001 0.00020 -0.00078 -0.00060 1.77613 A2 1.89141 -0.00010 -0.00193 -0.00057 -0.00250 1.88892 A3 2.01126 0.00001 -0.00142 0.00167 0.00025 2.01152 A4 1.92587 0.00006 0.00076 0.00035 0.00112 1.92699 A5 1.93875 0.00000 0.00185 -0.00129 0.00056 1.93931 A6 1.91518 0.00004 0.00053 0.00053 0.00105 1.91623 A7 1.77398 0.00001 0.00013 -0.00042 -0.00029 1.77370 A8 1.89063 -0.00010 0.00031 -0.00167 -0.00137 1.88926 A9 2.01551 -0.00009 -0.00442 0.00132 -0.00309 2.01242 A10 1.92689 0.00009 0.00064 0.00096 0.00160 1.92849 A11 1.93692 -0.00001 0.00292 -0.00093 0.00201 1.93893 A12 1.91514 0.00009 0.00049 0.00068 0.00113 1.91627 A13 1.89264 0.00004 0.00097 0.00011 0.00105 1.89369 A14 1.85652 -0.00004 -0.00011 -0.00022 -0.00033 1.85619 A15 1.93027 0.00000 -0.00045 0.00009 -0.00036 1.92991 A16 1.88721 0.00004 0.00061 -0.00019 0.00042 1.88764 A17 1.88712 0.00003 0.00021 0.00014 0.00035 1.88747 A18 1.92671 0.00000 -0.00009 0.00020 0.00012 1.92683 A19 1.97269 -0.00003 -0.00018 -0.00004 -0.00022 1.97247 A20 1.89840 -0.00004 0.00023 -0.00056 -0.00034 1.89807 A21 1.92675 -0.00007 0.00034 -0.00097 -0.00063 1.92612 A22 1.92375 0.00007 -0.00014 0.00064 0.00050 1.92425 A23 1.92159 -0.00001 -0.00001 0.00006 0.00005 1.92165 A24 1.89909 0.00000 -0.00021 0.00020 -0.00001 1.89908 A25 1.89704 0.00003 -0.00016 0.00031 0.00015 1.89719 A26 1.89501 -0.00002 0.00017 -0.00024 -0.00007 1.89494 A27 1.91988 0.00002 0.00033 0.00008 0.00041 1.92029 A28 1.92570 -0.00006 0.00008 -0.00062 -0.00054 1.92515 A29 1.92479 0.00005 0.00010 0.00028 0.00037 1.92516 A30 1.89776 0.00001 -0.00041 0.00025 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-0.00004 0.00076 -0.00052 0.00023 2.08728 A50 2.09151 0.00008 -0.00018 0.00058 0.00039 2.09190 A51 2.11328 0.00000 0.00056 -0.00020 0.00036 2.11365 A52 2.09143 -0.00001 -0.00082 0.00024 -0.00057 2.09086 A53 2.07791 0.00000 0.00022 -0.00005 0.00017 2.07808 A54 2.10103 0.00000 -0.00019 0.00010 -0.00009 2.10094 A55 2.07880 0.00001 -0.00033 0.00022 -0.00011 2.07869 A56 2.10309 -0.00001 0.00053 -0.00030 0.00023 2.10332 A57 2.09921 -0.00001 0.00014 -0.00008 0.00006 2.09927 A58 2.08927 -0.00001 -0.00010 -0.00009 -0.00019 2.08908 A59 2.09470 0.00002 -0.00005 0.00017 0.00013 2.09483 A60 2.08811 0.00000 -0.00006 0.00000 -0.00005 2.08806 A61 2.09743 0.00001 0.00001 0.00012 0.00013 2.09756 A62 2.09761 -0.00001 0.00005 -0.00012 -0.00007 2.09754 A63 2.09567 -0.00001 0.00007 0.00001 0.00009 2.09575 A64 2.09760 0.00000 0.00000 -0.00006 -0.00006 2.09754 A65 2.08988 0.00002 -0.00008 0.00005 -0.00003 2.08986 A66 2.10439 0.00002 -0.00018 0.00002 -0.00016 2.10423 A67 2.08706 -0.00005 0.00025 -0.00028 -0.00003 2.08703 A68 2.09173 0.00003 -0.00006 0.00026 0.00020 2.09192 D1 -0.61905 -0.00004 0.00173 -0.00259 -0.00085 -0.61990 D2 1.41090 0.00002 0.00264 -0.00236 0.00027 1.41117 D3 -2.71701 0.00001 0.00032 -0.00185 -0.00152 -2.71853 D4 1.41136 -0.00002 0.00192 -0.00278 -0.00087 1.41049 D5 -2.84188 0.00004 0.00283 -0.00256 0.00025 -2.84162 D6 -0.68660 0.00003 0.00051 -0.00204 -0.00153 -0.68813 D7 -2.71890 -0.00005 0.00008 -0.00135 -0.00127 -2.72016 D8 -0.68895 0.00002 0.00099 -0.00113 -0.00015 -0.68909 D9 1.46633 0.00000 -0.00133 -0.00061 -0.00193 1.46440 D10 0.49273 0.00005 -0.00008 0.00387 0.00378 0.49652 D11 -1.51243 0.00014 0.00172 0.00477 0.00648 -1.50594 D12 2.64271 0.00006 -0.00071 0.00473 0.00401 2.64672 D13 1.45806 0.00003 0.02093 -0.00698 0.01395 1.47201 D14 -1.64714 0.00006 0.02202 -0.00666 0.01535 -1.63178 D15 -0.55059 0.00003 0.02030 -0.00615 0.01416 -0.53643 D16 2.62741 0.00006 0.02139 -0.00584 0.01556 2.64297 D17 -2.68484 -0.00007 0.01776 -0.00610 0.01166 -2.67319 D18 0.49315 -0.00003 0.01885 -0.00578 0.01306 0.50621 D19 0.53283 0.00003 -0.00285 0.00048 -0.00237 0.53046 D20 -1.47045 0.00010 -0.00352 0.00221 -0.00130 -1.47176 D21 2.68528 -0.00007 -0.00653 0.00132 -0.00520 2.68008 D22 1.41302 0.00012 0.04937 0.01089 0.06025 1.47327 D23 -1.69133 0.00018 0.05708 0.01030 0.06735 -1.62397 D24 -0.59355 0.00017 0.04993 0.01124 0.06120 -0.53235 D25 2.58529 0.00023 0.05764 0.01065 0.06830 2.65359 D26 -2.72784 0.00001 0.04688 0.01018 0.05707 -2.67078 D27 0.45099 0.00006 0.05459 0.00959 0.06417 0.51516 D28 -0.24728 0.00002 0.00266 0.00191 0.00458 -0.24270 D29 1.79787 0.00003 0.00261 0.00200 0.00462 1.80249 D30 -2.31682 0.00002 0.00251 0.00189 0.00440 -2.31242 D31 -0.18182 -0.00004 -0.00182 -0.00375 -0.00557 -0.18739 D32 -2.25549 -0.00003 -0.00134 -0.00382 -0.00516 -2.26064 D33 1.86157 -0.00001 -0.00120 -0.00400 -0.00519 1.85638 D34 1.13567 0.00001 -0.00007 -0.00168 -0.00175 1.13392 D35 -3.04902 0.00002 -0.00020 -0.00164 -0.00184 -3.05086 D36 -0.95889 0.00003 -0.00009 -0.00149 -0.00158 -0.96046 D37 -3.12132 -0.00002 -0.00033 -0.00181 -0.00214 -3.12346 D38 -1.02282 -0.00001 -0.00046 -0.00177 -0.00223 -1.02505 D39 1.06731 0.00000 -0.00035 -0.00162 -0.00197 1.06535 D40 -0.98305 -0.00001 -0.00041 -0.00148 -0.00189 -0.98494 D41 1.11545 -0.00001 -0.00054 -0.00144 -0.00198 1.11347 D42 -3.07760 0.00000 -0.00043 -0.00129 -0.00171 -3.07932 D43 1.05900 0.00000 0.00242 -0.00264 -0.00023 1.05877 D44 -3.13049 -0.00001 0.00218 -0.00268 -0.00050 -3.13099 D45 -1.03193 -0.00001 0.00198 -0.00262 -0.00064 -1.03257 D46 -0.96530 0.00002 0.00225 -0.00239 -0.00014 -0.96544 D47 1.12839 0.00001 0.00201 -0.00242 -0.00041 1.12798 D48 -3.05623 0.00001 0.00181 -0.00236 -0.00055 -3.05678 D49 -3.08133 0.00000 0.00217 -0.00269 -0.00052 -3.08185 D50 -0.98763 -0.00001 0.00192 -0.00272 -0.00079 -0.98843 D51 1.11093 -0.00001 0.00173 -0.00266 -0.00094 1.10999 D52 -3.10045 0.00002 0.00624 -0.00135 0.00491 -3.09555 D53 0.06502 0.00004 0.00609 -0.00090 0.00521 0.07024 D54 0.00420 -0.00004 -0.00141 -0.00078 -0.00220 0.00199 D55 -3.11352 -0.00001 -0.00155 -0.00033 -0.00189 -3.11541 D56 3.09521 -0.00004 -0.00683 0.00100 -0.00582 3.08940 D57 -0.04502 -0.00001 -0.00735 0.00162 -0.00572 -0.05075 D58 -0.00988 0.00002 0.00075 0.00040 0.00115 -0.00873 D59 3.13306 0.00004 0.00023 0.00102 0.00125 3.13431 D60 0.00356 0.00003 0.00105 0.00071 0.00176 0.00532 D61 -3.13393 0.00003 0.00103 0.00085 0.00188 -3.13204 D62 3.12096 0.00000 0.00114 0.00025 0.00141 3.12236 D63 -0.01653 0.00001 0.00113 0.00039 0.00152 -0.01500 D64 -0.00569 0.00000 0.00000 -0.00024 -0.00024 -0.00594 D65 -3.13984 -0.00001 0.00022 -0.00044 -0.00022 -3.14006 D66 3.13178 -0.00001 0.00002 -0.00038 -0.00036 3.13142 D67 -0.00237 -0.00001 0.00024 -0.00058 -0.00034 -0.00271 D68 0.00003 -0.00002 -0.00066 -0.00014 -0.00081 -0.00078 D69 -3.13297 -0.00002 0.00005 -0.00061 -0.00056 -3.13353 D70 3.13418 -0.00001 -0.00088 0.00006 -0.00083 3.13335 D71 0.00117 -0.00001 -0.00017 -0.00041 -0.00058 0.00059 D72 0.00782 0.00001 0.00028 0.00006 0.00034 0.00817 D73 -3.13513 -0.00002 0.00080 -0.00056 0.00025 -3.13488 D74 3.14087 0.00001 -0.00043 0.00052 0.00010 3.14096 D75 -0.00208 -0.00001 0.00009 -0.00010 0.00000 -0.00208 D76 -3.10040 0.00000 0.00057 -0.00063 -0.00006 -3.10046 D77 0.06579 -0.00001 -0.00017 -0.00113 -0.00130 0.06449 D78 0.00507 -0.00004 -0.00053 -0.00094 -0.00147 0.00360 D79 -3.11192 -0.00004 -0.00127 -0.00144 -0.00271 -3.11463 D80 3.09504 0.00000 -0.00055 0.00041 -0.00014 3.09490 D81 -0.04709 0.00002 -0.00122 0.00145 0.00023 -0.04686 D82 -0.01089 0.00003 0.00051 0.00072 0.00123 -0.00966 D83 3.13017 0.00005 -0.00016 0.00176 0.00160 3.13177 D84 0.00331 0.00002 0.00025 0.00032 0.00057 0.00388 D85 -3.13341 0.00002 0.00019 0.00044 0.00063 -3.13278 D86 3.11996 0.00002 0.00098 0.00084 0.00182 3.12178 D87 -0.01676 0.00002 0.00092 0.00095 0.00188 -0.01488 D88 -0.00594 0.00001 0.00006 0.00052 0.00059 -0.00536 D89 -3.13976 0.00000 -0.00009 0.00024 0.00016 -3.13961 D90 3.13076 0.00001 0.00012 0.00041 0.00053 3.13129 D91 -0.00306 0.00000 -0.00003 0.00013 0.00010 -0.00296 D92 0.00015 -0.00002 -0.00008 -0.00074 -0.00083 -0.00067 D93 -3.13237 -0.00002 -0.00005 -0.00089 -0.00095 -3.13331 D94 3.13397 -0.00001 0.00007 -0.00046 -0.00040 3.13358 D95 0.00145 -0.00001 0.00009 -0.00061 -0.00052 0.00094 D96 0.00834 -0.00001 -0.00021 0.00012 -0.00009 0.00825 D97 -3.13272 -0.00003 0.00047 -0.00093 -0.00046 -3.13318 D98 3.14090 0.00000 -0.00024 0.00027 0.00003 3.14093 D99 -0.00016 -0.00002 0.00044 -0.00078 -0.00034 -0.00050 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.250607 0.001800 NO RMS Displacement 0.041825 0.001200 NO Predicted change in Energy=-3.317047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102048 0.015250 0.035690 2 6 0 -0.041488 0.001398 1.588361 3 8 0 1.362899 0.057682 1.821408 4 6 0 1.973243 0.782461 0.747095 5 8 0 0.986052 0.875169 -0.289773 6 6 0 2.331400 2.198942 1.190661 7 1 0 3.098263 2.171106 1.971107 8 1 0 2.711939 2.776814 0.342378 9 1 0 1.445620 2.704108 1.587095 10 6 0 3.181085 -0.014148 0.261890 11 1 0 2.861602 -0.996018 -0.099602 12 1 0 3.681815 0.515019 -0.554744 13 1 0 3.894723 -0.157749 1.079446 14 1 0 -0.530894 0.914659 1.960590 15 6 0 -0.653026 -1.210676 2.246809 16 6 0 0.081368 -2.391925 2.411203 17 6 0 -0.515701 -3.520445 2.972018 18 6 0 -1.854390 -3.485008 3.369378 19 6 0 -2.591323 -2.310945 3.209007 20 6 0 -1.991455 -1.178881 2.655034 21 1 0 -2.567063 -0.264047 2.537429 22 1 0 -3.631311 -2.271346 3.522037 23 1 0 -2.317462 -4.365167 3.807557 24 1 0 0.066495 -4.428989 3.102972 25 1 0 1.125761 -2.408732 2.117292 26 1 0 0.094307 -1.005960 -0.325705 27 6 0 -1.394211 0.526401 -0.553784 28 6 0 -1.614310 1.897332 -0.734745 29 6 0 -2.832723 2.355998 -1.235134 30 6 0 -3.847345 1.451631 -1.556360 31 6 0 -3.633866 0.083733 -1.380105 32 6 0 -2.412080 -0.375562 -0.886183 33 1 0 -2.246813 -1.442417 -0.757681 34 1 0 -4.414533 -0.628317 -1.634469 35 1 0 -4.795466 1.810650 -1.947901 36 1 0 -2.988744 3.422082 -1.378972 37 1 0 -0.816904 2.595167 -0.501207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553914 0.000000 3 O 2.310122 1.424705 0.000000 4 C 2.324122 2.318821 1.432471 0.000000 5 O 1.424552 2.312294 2.295078 1.434655 0.000000 6 C 3.467584 3.258522 2.433276 1.526908 2.398754 7 H 4.316891 3.835644 2.738696 2.166151 3.354469 8 H 3.954595 4.103263 3.376554 2.164928 2.644722 9 H 3.468731 3.084824 2.658066 2.162571 2.660612 10 C 3.291048 3.484932 2.396468 1.526071 2.431746 11 H 3.134357 3.503141 2.654558 2.160802 2.656161 12 H 3.862124 4.326626 3.351511 2.164608 2.732591 13 H 4.134433 3.972164 2.647083 2.164841 3.376692 14 H 2.167507 1.100962 2.083323 2.785812 2.714188 15 C 2.587570 1.508859 2.419433 3.622020 3.670364 16 C 3.386916 2.533803 2.826793 4.052798 4.334470 17 C 4.614572 3.813497 4.201909 5.446111 5.675911 18 C 5.141594 4.314355 5.029694 6.303843 6.361497 19 C 4.655922 3.804612 4.813699 6.038661 5.932149 20 C 3.443366 2.516589 3.670928 4.817253 4.664392 21 H 3.523210 2.711037 4.007593 4.991478 4.681401 22 H 5.462493 4.668114 5.767031 6.959674 6.763911 23 H 6.190565 5.401090 6.086990 7.367133 7.427142 24 H 5.402582 4.683379 4.842860 6.028686 6.363206 25 H 3.422904 2.729645 2.495392 3.574826 4.074001 26 H 1.100923 2.167224 2.711228 2.807089 2.082101 27 C 1.509450 2.587330 3.669182 3.619061 2.420122 28 C 2.534312 3.386024 4.333821 4.038481 2.829258 29 C 3.814535 4.615978 5.676966 5.431626 4.203523 30 C 4.315676 5.145580 6.363887 6.295470 5.029739 31 C 3.805641 4.660874 5.934478 6.037621 4.812363 32 C 2.517703 3.447488 4.665750 4.820754 3.669787 33 H 2.711872 3.528735 4.683164 5.002330 4.005192 34 H 4.669169 5.468702 6.767009 6.961740 5.764980 35 H 5.402432 6.195067 7.430078 7.357690 6.086910 36 H 4.684100 5.403005 6.363837 6.009083 4.844804 37 H 2.730430 3.419825 4.072457 3.553742 2.500749 6 7 8 9 10 6 C 0.000000 7 H 1.094509 0.000000 8 H 1.094682 1.780136 0.000000 9 H 1.094056 1.778422 1.777124 0.000000 10 C 2.546046 2.775539 2.831263 3.486678 0.000000 11 H 3.486211 3.791375 3.801580 4.305913 1.093990 12 H 2.775906 3.076212 2.619390 3.792117 1.094367 13 H 2.830255 2.617819 3.248678 3.800795 1.094668 14 H 3.230310 3.840515 4.074579 2.692255 4.186533 15 C 4.652714 5.058126 5.554271 4.490554 4.480178 16 C 5.256276 5.487859 6.157581 5.339466 4.458881 17 C 6.632542 6.815887 7.549049 6.671571 5.771061 18 C 7.387486 7.646932 8.320127 7.236834 6.859983 19 C 6.974669 7.347963 7.888437 6.639146 6.876152 20 C 5.678129 6.131509 6.566416 5.294486 5.817122 21 H 5.645799 6.192464 6.475565 5.080818 6.187224 22 H 7.808502 8.211451 8.708097 7.367114 7.882401 23 H 8.458581 8.684786 9.397353 8.310589 7.857299 24 H 7.260593 7.350782 8.157380 7.421654 6.104363 25 H 4.852100 4.988693 5.705801 5.150199 3.660725 26 H 4.192296 4.938911 4.648409 4.387420 3.295020 27 C 4.440795 5.409478 4.767382 4.170181 4.678766 28 C 4.400771 5.441041 4.544239 3.924921 5.257647 29 C 5.707653 6.744683 5.780043 5.137156 6.635101 30 C 6.803050 7.823179 6.955970 6.282156 7.406306 31 C 6.831350 7.804441 7.105552 6.439862 7.010655 32 C 5.782902 6.709210 6.140228 5.521170 5.721205 33 H 6.165677 7.005260 6.603125 6.027082 5.704521 34 H 7.841069 8.790850 8.141833 7.471608 7.852821 35 H 7.797023 8.820403 7.908222 7.228114 8.475756 36 H 6.033491 7.059718 5.989758 5.382994 7.250304 37 H 3.596001 4.649806 3.632817 3.080891 4.834745 11 12 13 14 15 11 H 0.000000 12 H 1.778521 0.000000 13 H 1.777692 1.780035 0.000000 14 H 4.405010 4.922757 4.638164 0.000000 15 C 4.231352 5.442203 4.811800 2.147996 0.000000 16 C 3.997800 5.496397 4.615929 3.392848 1.400611 17 C 5.216681 6.807508 5.860153 4.548996 2.424834 18 C 6.361563 7.877089 7.026148 4.805559 2.806425 19 C 6.512320 7.842458 7.158217 4.025969 2.427634 20 C 5.583334 6.734832 6.178372 2.645449 1.399660 21 H 6.079484 7.015480 6.625081 2.422411 2.155018 22 H 7.543252 8.824159 8.189916 4.711828 3.409018 23 H 7.310251 8.879032 7.983496 5.871940 3.893211 24 H 5.463918 7.133908 6.082227 5.496952 3.407090 25 H 3.150163 4.713970 3.716342 3.716718 2.148533 26 H 2.776534 3.903338 4.139695 3.050705 2.686679 27 C 4.542685 5.076038 5.577484 2.686659 3.377886 28 C 5.367371 5.476507 6.153381 3.066638 4.412873 29 C 6.704534 6.803773 7.545511 4.193867 5.440236 30 C 7.288560 7.653020 8.335298 4.863756 5.635215 31 C 6.707955 7.374714 7.923848 4.634557 4.869846 32 C 5.367998 6.167539 6.609607 3.647965 3.688810 33 H 5.169937 6.246709 6.537880 3.986124 3.408932 34 H 7.445345 8.247659 8.753886 5.512520 5.436211 35 H 8.362075 8.688144 9.410570 5.853689 6.624486 36 H 7.441972 7.323027 8.138866 4.845707 6.329638 37 H 5.156481 4.956647 5.681236 2.994387 4.697115 16 17 18 19 20 16 C 0.000000 17 C 1.394476 0.000000 18 C 2.420763 1.396868 0.000000 19 C 2.790399 2.413972 1.395425 0.000000 20 C 2.414027 2.785902 2.418118 1.395814 0.000000 21 H 3.399704 3.873123 3.402150 2.154389 1.087233 22 H 3.877174 3.401440 2.157250 1.086799 2.152743 23 H 3.405565 2.158246 1.086792 2.157102 3.403969 24 H 2.151370 1.086993 2.156821 3.400199 3.872855 25 H 1.085091 2.158902 3.406962 3.875321 3.393926 26 H 3.067855 4.191626 4.857648 4.627071 3.642130 27 C 4.414195 5.438753 5.629776 4.862326 3.682554 28 C 5.583014 6.655775 6.772817 5.849558 4.593031 29 C 6.658114 7.589552 7.501734 6.448955 5.323205 30 C 6.778589 7.505172 7.252942 6.200266 5.300921 31 C 5.857121 6.453993 6.201616 5.280278 4.535864 32 C 4.599539 5.326562 5.299951 4.533036 3.655471 33 H 4.045222 4.607125 4.621557 4.075247 3.432387 34 H 6.300072 6.692161 6.305038 5.441929 4.957244 35 H 7.774763 8.422741 8.060234 6.959848 6.163342 36 H 7.589052 8.558373 8.458220 7.353577 6.199731 37 H 5.844665 7.039512 7.281918 6.401889 5.058149 21 22 23 24 25 21 H 0.000000 22 H 2.476151 0.000000 23 H 4.300547 2.488335 0.000000 24 H 4.960061 4.301722 2.486718 0.000000 25 H 4.291053 4.962047 4.305859 2.484964 0.000000 26 H 3.978802 5.503322 5.846774 4.844970 2.999984 27 C 3.399411 5.426263 6.618243 6.329410 4.701055 28 C 4.035644 6.290180 7.768258 7.587853 5.846734 29 C 4.600809 6.684364 8.418331 8.559245 7.043508 30 C 4.619717 6.300583 8.058988 8.462223 7.289027 31 C 4.075058 5.438511 6.959704 7.359030 6.410789 32 C 3.428932 4.951053 6.160933 6.203787 5.066652 33 H 3.514095 4.573832 5.421149 5.401449 4.535801 34 H 4.577180 5.468321 6.926572 7.547720 6.923904 35 H 5.421101 6.923739 8.798097 9.385259 8.330061 36 H 5.394772 7.539755 9.380403 9.542622 7.946786 37 H 4.524542 6.913055 8.322462 7.944134 5.972394 26 27 28 29 30 26 H 0.000000 27 C 2.148450 0.000000 28 C 3.393492 1.400229 0.000000 29 C 4.549431 2.425073 1.394738 0.000000 30 C 4.805298 2.806969 2.420774 1.396612 0.000000 31 C 4.024732 2.427924 2.790025 2.413718 1.395631 32 C 2.644525 1.400030 2.413590 2.785700 2.418214 33 H 2.420319 2.155169 3.399193 3.872881 3.402221 34 H 4.710108 3.409340 3.876810 3.401136 2.157310 35 H 5.871515 3.893764 3.405733 2.158195 1.086799 36 H 5.497466 3.407116 2.151502 1.086999 2.156696 37 H 3.718766 2.148450 1.085067 2.158559 3.406552 31 32 33 34 35 31 C 0.000000 32 C 1.395590 0.000000 33 H 2.154173 1.087201 0.000000 34 H 1.086811 2.152588 2.475990 0.000000 35 H 2.157301 3.404012 4.300547 2.488354 0.000000 36 H 3.400112 3.872659 4.959821 4.301615 2.486894 37 H 3.874924 3.393821 4.290979 4.961660 4.305502 36 37 36 H 0.000000 37 H 2.484180 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.541400 -0.556385 -0.566472 2 6 0 -0.537511 -0.572677 0.551710 3 8 0 -1.030401 -1.905951 0.455670 4 6 0 0.032567 -2.751895 0.001302 5 8 0 1.061904 -1.880069 -0.487183 6 6 0 0.606611 -3.562248 1.161150 7 1 0 -0.145767 -4.255172 1.550678 8 1 0 1.476713 -4.136860 0.827876 9 1 0 0.919143 -2.893550 1.968693 10 6 0 -0.504974 -3.625614 -1.128547 11 1 0 -0.847307 -2.998237 -1.956811 12 1 0 0.278347 -4.295769 -1.495887 13 1 0 -1.347669 -4.228111 -0.774763 14 1 0 -0.034419 -0.416407 1.518455 15 6 0 -1.651796 0.431325 0.387381 16 6 0 -2.767607 0.148876 -0.410678 17 6 0 -3.762278 1.108473 -0.596061 18 6 0 -3.651697 2.363239 0.007738 19 6 0 -2.542862 2.650621 0.804675 20 6 0 -1.551150 1.687342 0.996758 21 1 0 -0.691764 1.912746 1.623437 22 1 0 -2.451628 3.621388 1.284696 23 1 0 -4.428687 3.109230 -0.136831 24 1 0 -4.628163 0.875038 -1.210313 25 1 0 -2.857372 -0.833377 -0.862944 26 1 0 0.034928 -0.400191 -1.531418 27 6 0 1.634901 0.469286 -0.391271 28 6 0 2.755146 0.203345 0.405577 29 6 0 3.732657 1.179725 0.596490 30 6 0 3.600887 2.434627 -0.002160 31 6 0 2.487671 2.705642 -0.799083 32 6 0 1.513220 1.726159 -0.995878 33 1 0 0.651404 1.938480 -1.623731 34 1 0 2.380069 3.676560 -1.275420 35 1 0 4.364453 3.193639 0.146169 36 1 0 4.601891 0.958628 1.210588 37 1 0 2.862691 -0.778922 0.853858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140744 0.3589387 0.2138937 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.8375243323 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.56D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000463 -0.001867 0.009387 Ang= 1.10 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) = -809.099265696 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 -0.000323455 -0.000161464 0.000139670 2 6 -0.000095354 0.000005750 -0.000083967 3 8 -0.000011319 0.000029825 0.000210153 4 6 0.000052259 0.000049438 -0.000222140 5 8 0.000121803 0.000249305 0.000018105 6 6 0.000005460 -0.000034542 0.000008561 7 1 0.000013748 -0.000008940 0.000008659 8 1 -0.000004088 0.000008024 -0.000011033 9 1 -0.000018823 0.000006416 0.000002054 10 6 -0.000012603 -0.000060603 0.000009914 11 1 -0.000007478 -0.000012141 0.000027368 12 1 0.000010160 0.000029323 -0.000011714 13 1 0.000012419 -0.000012616 0.000017711 14 1 0.000084157 0.000063459 0.000036340 15 6 0.000372387 -0.000200917 -0.000339942 16 6 -0.000003163 0.000343541 0.000034763 17 6 -0.000144895 -0.000171280 0.000124078 18 6 0.000180051 -0.000158152 0.000013660 19 6 -0.000019493 0.000249319 -0.000011613 20 6 -0.000313651 -0.000124780 0.000314092 21 1 0.000021202 0.000004801 0.000005597 22 1 -0.000019821 -0.000020680 0.000008037 23 1 -0.000024112 -0.000019743 0.000004059 24 1 0.000018888 -0.000013324 -0.000005606 25 1 -0.000022979 -0.000083374 -0.000043813 26 1 0.000020702 0.000016551 -0.000005881 27 6 0.000246650 -0.000062057 -0.000101149 28 6 0.000012430 0.000027849 0.000082832 29 6 -0.000038757 0.000060800 -0.000026984 30 6 -0.000020397 0.000061407 0.000013916 31 6 -0.000014458 -0.000092083 -0.000000179 32 6 -0.000065308 -0.000014249 -0.000199829 33 1 0.000015311 -0.000009201 0.000019134 34 1 -0.000019707 -0.000005514 -0.000010772 35 1 -0.000017459 -0.000001141 -0.000013866 36 1 0.000002649 0.000020658 0.000001387 37 1 0.000007044 0.000040332 -0.000011601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372387 RMS 0.000109885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354829 RMS 0.000079251 Search for a local minimum. Step number 8 out of a maximum of 216 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 5 6 7 8 DE= -1.57D-05 DEPred=-3.32D-05 R= 4.72D-01 Trust test= 4.72D-01 RLast= 1.60D-01 DXMaxT set to 2.10D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00248 0.00275 0.00328 0.00564 0.00904 Eigenvalues --- 0.01436 0.01917 0.02028 0.02729 0.02827 Eigenvalues --- 0.02829 0.02833 0.02841 0.02843 0.02845 Eigenvalues --- 0.02848 0.02856 0.02858 0.02861 0.02864 Eigenvalues --- 0.02864 0.02866 0.02869 0.02871 0.04684 Eigenvalues --- 0.04793 0.04888 0.05453 0.05569 0.05589 Eigenvalues --- 0.05603 0.05622 0.06082 0.07611 0.08715 Eigenvalues --- 0.08875 0.09304 0.13852 0.15221 0.15772 Eigenvalues --- 0.15891 0.15994 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16036 0.16158 Eigenvalues --- 0.16204 0.19594 0.20394 0.21992 0.21995 Eigenvalues --- 0.22002 0.22005 0.23487 0.23629 0.24594 Eigenvalues --- 0.25016 0.27892 0.28600 0.28797 0.30958 Eigenvalues --- 0.31554 0.31825 0.31964 0.32137 0.32149 Eigenvalues --- 0.32174 0.32188 0.32218 0.32369 0.33171 Eigenvalues --- 0.33217 0.33238 0.33267 0.33272 0.33297 Eigenvalues --- 0.33308 0.33319 0.33381 0.33667 0.37530 Eigenvalues --- 0.39134 0.41301 0.43084 0.50294 0.50427 Eigenvalues --- 0.50600 0.50674 0.53730 0.56179 0.56472 Eigenvalues --- 0.56569 0.56682 0.56743 0.56950 0.61290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.80789361D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91935 -0.16899 0.19448 -0.02500 0.08016 Iteration 1 RMS(Cart)= 0.03181556 RMS(Int)= 0.00033528 Iteration 2 RMS(Cart)= 0.00056151 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93647 0.00024 -0.00117 0.00030 -0.00086 2.93561 R2 2.69201 0.00022 0.00092 0.00035 0.00127 2.69328 R3 2.08044 -0.00001 -0.00019 0.00007 -0.00013 2.08032 R4 2.85245 0.00001 -0.00015 -0.00005 -0.00020 2.85225 R5 2.69230 0.00003 0.00147 -0.00029 0.00118 2.69348 R6 2.08052 0.00003 -0.00006 0.00011 0.00005 2.08057 R7 2.85133 0.00018 0.00009 -0.00013 -0.00004 2.85129 R8 2.70698 0.00008 -0.00007 0.00014 0.00007 2.70705 R9 2.71111 -0.00006 0.00045 -0.00041 0.00004 2.71114 R10 2.88544 -0.00003 0.00002 -0.00004 -0.00003 2.88541 R11 2.88386 0.00002 -0.00011 0.00019 0.00008 2.88394 R12 2.06832 0.00002 -0.00005 0.00006 0.00001 2.06833 R13 2.06865 0.00001 -0.00006 0.00006 -0.00001 2.06864 R14 2.06747 0.00002 -0.00004 0.00008 0.00004 2.06751 R15 2.06734 0.00000 -0.00008 0.00006 -0.00002 2.06732 R16 2.06805 0.00003 -0.00005 0.00008 0.00003 2.06808 R17 2.06862 0.00002 -0.00006 0.00009 0.00003 2.06865 R18 2.64677 -0.00007 0.00044 -0.00056 -0.00012 2.64665 R19 2.64497 0.00035 0.00002 0.00032 0.00034 2.64532 R20 2.63518 0.00023 0.00008 0.00014 0.00021 2.63539 R21 2.05052 -0.00001 0.00008 0.00014 0.00022 2.05074 R22 2.63970 -0.00009 0.00020 -0.00032 -0.00012 2.63958 R23 2.05412 0.00002 -0.00009 0.00007 -0.00002 2.05410 R24 2.63697 0.00017 0.00006 0.00011 0.00017 2.63715 R25 2.05374 0.00003 -0.00006 0.00008 0.00002 2.05376 R26 2.63771 -0.00006 0.00018 -0.00034 -0.00016 2.63755 R27 2.05375 0.00002 -0.00009 0.00009 0.00000 2.05375 R28 2.05457 -0.00001 -0.00005 0.00004 -0.00001 2.05456 R29 2.64605 0.00011 0.00037 -0.00018 0.00019 2.64624 R30 2.64567 0.00013 -0.00009 0.00002 -0.00007 2.64561 R31 2.63567 0.00008 0.00003 -0.00003 -0.00001 2.63567 R32 2.05048 0.00003 0.00006 0.00006 0.00013 2.05061 R33 2.63921 0.00004 0.00027 -0.00017 0.00010 2.63931 R34 2.05413 0.00002 -0.00007 0.00007 0.00000 2.05413 R35 2.63736 0.00009 0.00008 -0.00004 0.00004 2.63740 R36 2.05375 0.00002 -0.00006 0.00007 0.00001 2.05376 R37 2.63728 0.00004 0.00024 -0.00019 0.00004 2.63733 R38 2.05377 0.00002 -0.00007 0.00007 0.00000 2.05378 R39 2.05451 0.00001 -0.00004 0.00012 0.00008 2.05459 A1 1.77613 -0.00007 -0.00011 -0.00067 -0.00077 1.77536 A2 1.88892 -0.00003 0.00136 -0.00065 0.00071 1.88963 A3 2.01152 0.00035 0.00101 0.00131 0.00232 2.01383 A4 1.92699 -0.00001 -0.00054 0.00018 -0.00036 1.92662 A5 1.93931 -0.00015 -0.00126 0.00000 -0.00126 1.93805 A6 1.91623 -0.00009 -0.00045 -0.00021 -0.00065 1.91558 A7 1.77370 -0.00001 -0.00006 -0.00037 -0.00043 1.77327 A8 1.88926 -0.00003 -0.00051 0.00047 -0.00004 1.88922 A9 2.01242 0.00031 0.00360 0.00010 0.00369 2.01611 A10 1.92849 -0.00006 -0.00057 0.00003 -0.00053 1.92796 A11 1.93893 -0.00019 -0.00191 -0.00073 -0.00264 1.93629 A12 1.91627 -0.00003 -0.00059 0.00045 -0.00013 1.91615 A13 1.89369 0.00005 -0.00085 0.00048 -0.00035 1.89334 A14 1.85619 0.00002 0.00010 -0.00043 -0.00033 1.85586 A15 1.92991 -0.00001 0.00041 -0.00039 0.00001 1.92993 A16 1.88764 -0.00004 -0.00045 0.00020 -0.00025 1.88739 A17 1.88747 -0.00003 -0.00014 0.00032 0.00018 1.88766 A18 1.92683 0.00002 0.00003 0.00031 0.00035 1.92717 A19 1.97247 0.00003 0.00006 -0.00004 0.00002 1.97249 A20 1.89807 0.00003 -0.00017 -0.00005 -0.00021 1.89785 A21 1.92612 -0.00001 -0.00023 0.00004 -0.00019 1.92593 A22 1.92425 0.00000 0.00013 0.00005 0.00018 1.92443 A23 1.92165 -0.00001 0.00010 0.00003 0.00013 1.92178 A24 1.89908 0.00001 0.00012 -0.00003 0.00008 1.89916 A25 1.89719 0.00001 0.00007 -0.00006 0.00001 1.89719 A26 1.89494 0.00000 -0.00018 -0.00003 -0.00020 1.89473 A27 1.92029 -0.00001 -0.00018 0.00010 -0.00008 1.92021 A28 1.92515 -0.00001 -0.00006 0.00001 -0.00005 1.92510 A29 1.92516 0.00000 -0.00004 0.00016 0.00012 1.92528 A30 1.89761 0.00002 0.00025 -0.00001 0.00024 1.89785 A31 1.89593 -0.00001 -0.00012 -0.00018 -0.00030 1.89562 A32 1.89912 0.00000 0.00015 -0.00008 0.00008 1.89920 A33 2.11320 0.00000 0.00026 -0.00049 -0.00020 2.11300 A34 2.09047 0.00013 0.00055 0.00053 0.00111 2.09158 A35 2.07868 -0.00013 -0.00068 0.00003 -0.00064 2.07803 A36 2.10044 0.00008 0.00048 0.00000 0.00047 2.10092 A37 2.07824 0.00003 0.00114 -0.00012 0.00102 2.07926 A38 2.10425 -0.00011 -0.00162 0.00014 -0.00147 2.10277 A39 2.09926 0.00001 -0.00019 0.00006 -0.00013 2.09913 A40 2.08926 -0.00002 0.00009 -0.00017 -0.00007 2.08919 A41 2.09466 0.00000 0.00009 0.00011 0.00020 2.09486 A42 2.08836 -0.00002 0.00001 -0.00006 -0.00005 2.08831 A43 2.09727 0.00002 -0.00003 0.00011 0.00008 2.09736 A44 2.09753 0.00000 0.00002 -0.00005 -0.00003 2.09750 A45 2.09559 0.00002 -0.00011 0.00004 -0.00007 2.09552 A46 2.09776 -0.00003 -0.00001 -0.00010 -0.00012 2.09765 A47 2.08980 0.00001 0.00013 0.00006 0.00019 2.08998 A48 2.10400 0.00005 0.00048 -0.00007 0.00041 2.10440 A49 2.08728 -0.00004 -0.00053 0.00020 -0.00033 2.08695 A50 2.09190 -0.00001 0.00005 -0.00013 -0.00008 2.09183 A51 2.11365 -0.00005 -0.00046 -0.00001 -0.00047 2.11317 A52 2.09086 0.00011 0.00065 0.00008 0.00073 2.09158 A53 2.07808 -0.00006 -0.00016 -0.00005 -0.00021 2.07787 A54 2.10094 0.00002 0.00015 0.00000 0.00015 2.10109 A55 2.07869 0.00002 0.00028 0.00012 0.00040 2.07908 A56 2.10332 -0.00004 -0.00043 -0.00012 -0.00055 2.10277 A57 2.09927 0.00000 -0.00012 0.00001 -0.00011 2.09916 A58 2.08908 -0.00001 0.00009 -0.00006 0.00002 2.08910 A59 2.09483 0.00001 0.00003 0.00006 0.00009 2.09491 A60 2.08806 0.00001 0.00005 0.00004 0.00009 2.08815 A61 2.09756 0.00000 -0.00003 0.00003 0.00000 2.09756 A62 2.09754 -0.00001 -0.00002 -0.00006 -0.00009 2.09746 A63 2.09575 -0.00001 -0.00006 -0.00007 -0.00012 2.09563 A64 2.09754 -0.00001 0.00000 -0.00001 -0.00001 2.09753 A65 2.08986 0.00001 0.00005 0.00008 0.00013 2.08999 A66 2.10423 0.00003 0.00013 0.00008 0.00021 2.10444 A67 2.08703 -0.00004 -0.00014 -0.00012 -0.00026 2.08677 A68 2.09192 0.00000 0.00001 0.00004 0.00005 2.09197 D1 -0.61990 0.00005 -0.00131 -0.00135 -0.00265 -0.62256 D2 1.41117 -0.00003 -0.00217 -0.00129 -0.00346 1.40770 D3 -2.71853 0.00012 -0.00077 -0.00027 -0.00104 -2.71957 D4 1.41049 -0.00001 -0.00142 -0.00172 -0.00314 1.40735 D5 -2.84162 -0.00009 -0.00229 -0.00167 -0.00395 -2.84557 D6 -0.68813 0.00006 -0.00089 -0.00064 -0.00153 -0.68966 D7 -2.72016 0.00011 -0.00021 -0.00158 -0.00180 -2.72196 D8 -0.68909 0.00002 -0.00108 -0.00153 -0.00260 -0.69170 D9 1.46440 0.00018 0.00032 -0.00050 -0.00018 1.46421 D10 0.49652 -0.00001 -0.00019 0.00278 0.00259 0.49911 D11 -1.50594 0.00007 -0.00147 0.00379 0.00231 -1.50363 D12 2.64672 0.00029 0.00031 0.00393 0.00424 2.65096 D13 1.47201 -0.00010 -0.01669 -0.00365 -0.02034 1.45167 D14 -1.63178 -0.00013 -0.01768 -0.00415 -0.02183 -1.65361 D15 -0.53643 -0.00013 -0.01631 -0.00364 -0.01996 -0.55639 D16 2.64297 -0.00016 -0.01731 -0.00414 -0.02145 2.62152 D17 -2.67319 0.00005 -0.01450 -0.00372 -0.01822 -2.69140 D18 0.50621 0.00002 -0.01549 -0.00422 -0.01971 0.48650 D19 0.53046 -0.00004 0.00240 -0.00024 0.00216 0.53262 D20 -1.47176 0.00003 0.00324 -0.00060 0.00263 -1.46913 D21 2.68008 0.00023 0.00565 -0.00070 0.00495 2.68503 D22 1.47327 -0.00005 -0.04117 0.00366 -0.03751 1.43576 D23 -1.62397 -0.00017 -0.04720 0.00174 -0.04544 -1.66942 D24 -0.53235 -0.00011 -0.04203 0.00457 -0.03748 -0.56983 D25 2.65359 -0.00024 -0.04805 0.00265 -0.04542 2.60818 D26 -2.67078 0.00011 -0.03966 0.00471 -0.03496 -2.70574 D27 0.51516 -0.00001 -0.04569 0.00279 -0.04289 0.47227 D28 -0.24270 0.00004 -0.00239 0.00194 -0.00046 -0.24315 D29 1.80249 0.00002 -0.00228 0.00187 -0.00042 1.80207 D30 -2.31242 0.00002 -0.00225 0.00170 -0.00056 -2.31298 D31 -0.18739 -0.00004 0.00181 -0.00308 -0.00128 -0.18867 D32 -2.26064 -0.00003 0.00135 -0.00256 -0.00121 -2.26186 D33 1.85638 -0.00007 0.00135 -0.00293 -0.00158 1.85479 D34 1.13392 -0.00001 -0.00046 0.00066 0.00020 1.13411 D35 -3.05086 -0.00001 -0.00038 0.00067 0.00029 -3.05057 D36 -0.96046 -0.00002 -0.00046 0.00069 0.00023 -0.96024 D37 -3.12346 -0.00001 -0.00019 0.00011 -0.00008 -3.12354 D38 -1.02505 0.00000 -0.00012 0.00013 0.00001 -1.02504 D39 1.06535 -0.00001 -0.00020 0.00014 -0.00005 1.06529 D40 -0.98494 0.00003 -0.00021 0.00071 0.00050 -0.98444 D41 1.11347 0.00003 -0.00014 0.00073 0.00059 1.11406 D42 -3.07932 0.00002 -0.00022 0.00074 0.00053 -3.07879 D43 1.05877 0.00000 -0.00161 0.00046 -0.00114 1.05763 D44 -3.13099 0.00001 -0.00144 0.00052 -0.00093 -3.13192 D45 -1.03257 0.00001 -0.00132 0.00052 -0.00079 -1.03336 D46 -0.96544 -0.00001 -0.00149 0.00070 -0.00080 -0.96624 D47 1.12798 0.00000 -0.00133 0.00075 -0.00058 1.12740 D48 -3.05678 0.00000 -0.00120 0.00076 -0.00044 -3.05723 D49 -3.08185 -0.00002 -0.00138 0.00008 -0.00129 -3.08314 D50 -0.98843 -0.00001 -0.00121 0.00014 -0.00108 -0.98951 D51 1.10999 0.00000 -0.00108 0.00014 -0.00094 1.10905 D52 -3.09555 -0.00010 -0.00479 -0.00123 -0.00603 -3.10157 D53 0.07024 -0.00012 -0.00481 -0.00200 -0.00682 0.06341 D54 0.00199 0.00003 0.00119 0.00069 0.00189 0.00388 D55 -3.11541 0.00001 0.00117 -0.00008 0.00109 -3.11432 D56 3.08940 0.00011 0.00530 0.00119 0.00648 3.09588 D57 -0.05075 0.00008 0.00567 0.00023 0.00590 -0.04485 D58 -0.00873 -0.00001 -0.00062 -0.00068 -0.00130 -0.01003 D59 3.13431 -0.00005 -0.00024 -0.00164 -0.00188 3.13243 D60 0.00532 -0.00002 -0.00091 -0.00036 -0.00127 0.00405 D61 -3.13204 -0.00002 -0.00094 -0.00019 -0.00113 -3.13318 D62 3.12236 0.00000 -0.00085 0.00042 -0.00043 3.12193 D63 -0.01500 0.00001 -0.00087 0.00059 -0.00029 -0.01529 D64 -0.00594 0.00000 0.00004 0.00000 0.00004 -0.00589 D65 -3.14006 0.00000 -0.00012 0.00020 0.00008 -3.13998 D66 3.13142 0.00000 0.00006 -0.00016 -0.00010 3.13132 D67 -0.00271 0.00000 -0.00010 0.00003 -0.00006 -0.00277 D68 -0.00078 0.00001 0.00054 0.00001 0.00055 -0.00023 D69 -3.13353 0.00001 0.00000 0.00039 0.00039 -3.13314 D70 3.13335 0.00001 0.00070 -0.00019 0.00051 3.13386 D71 0.00059 0.00001 0.00016 0.00019 0.00035 0.00094 D72 0.00817 0.00000 -0.00024 0.00033 0.00009 0.00826 D73 -3.13488 0.00003 -0.00062 0.00129 0.00067 -3.13421 D74 3.14096 0.00000 0.00029 -0.00005 0.00025 3.14121 D75 -0.00208 0.00003 -0.00008 0.00091 0.00083 -0.00125 D76 -3.10046 -0.00002 -0.00045 -0.00061 -0.00107 -3.10153 D77 0.06449 -0.00001 -0.00001 -0.00060 -0.00061 0.06388 D78 0.00360 0.00001 0.00055 -0.00012 0.00043 0.00403 D79 -3.11463 0.00002 0.00099 -0.00011 0.00088 -3.11375 D80 3.09490 0.00001 0.00047 0.00060 0.00107 3.09597 D81 -0.04686 0.00002 0.00099 0.00071 0.00170 -0.04516 D82 -0.00966 -0.00001 -0.00050 0.00012 -0.00038 -0.01004 D83 3.13177 -0.00001 0.00002 0.00023 0.00025 3.13201 D84 0.00388 0.00000 -0.00027 0.00008 -0.00018 0.00370 D85 -3.13278 0.00000 -0.00027 0.00017 -0.00010 -3.13288 D86 3.12178 -0.00001 -0.00070 0.00008 -0.00063 3.12115 D87 -0.01488 -0.00001 -0.00070 0.00016 -0.00054 -0.01542 D88 -0.00536 -0.00001 -0.00007 -0.00005 -0.00012 -0.00548 D89 -3.13961 0.00000 0.00006 0.00013 0.00019 -3.13942 D90 3.13129 -0.00001 -0.00008 -0.00013 -0.00021 3.13108 D91 -0.00296 0.00000 0.00006 0.00004 0.00010 -0.00286 D92 -0.00067 0.00001 0.00013 0.00004 0.00017 -0.00050 D93 -3.13331 0.00001 0.00010 0.00004 0.00013 -3.13318 D94 3.13358 0.00000 -0.00001 -0.00013 -0.00014 3.13344 D95 0.00094 0.00000 -0.00004 -0.00014 -0.00017 0.00076 D96 0.00825 0.00000 0.00016 -0.00008 0.00008 0.00833 D97 -3.13318 0.00000 -0.00036 -0.00019 -0.00055 -3.13373 D98 3.14093 0.00000 0.00019 -0.00007 0.00012 3.14104 D99 -0.00050 0.00000 -0.00033 -0.00018 -0.00051 -0.00101 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.185034 0.001800 NO RMS Displacement 0.031851 0.001200 NO Predicted change in Energy=-5.684698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102962 0.014630 0.033377 2 6 0 -0.046111 0.000259 1.585728 3 8 0 1.358457 0.055998 1.821630 4 6 0 1.970364 0.783477 0.749982 5 8 0 0.984668 0.877714 -0.288197 6 6 0 2.327035 2.199138 1.197300 7 1 0 3.092678 2.169754 1.978893 8 1 0 2.708537 2.779305 0.351023 9 1 0 1.440417 2.703042 1.593524 10 6 0 3.179538 -0.011654 0.265538 11 1 0 2.861250 -0.993345 -0.097453 12 1 0 3.681060 0.518971 -0.549685 13 1 0 3.892091 -0.155967 1.083936 14 1 0 -0.535350 0.914016 1.957038 15 6 0 -0.656397 -1.210750 2.247246 16 6 0 0.064658 -2.404554 2.375457 17 6 0 -0.529731 -3.529516 2.946453 18 6 0 -1.852607 -3.477395 3.391814 19 6 0 -2.576104 -2.290392 3.269150 20 6 0 -1.978638 -1.162537 2.704316 21 1 0 -2.543274 -0.237565 2.616723 22 1 0 -3.603386 -2.237836 3.619953 23 1 0 -2.313696 -4.354626 3.837905 24 1 0 0.042508 -4.448110 3.047760 25 1 0 1.097834 -2.435821 2.044938 26 1 0 0.097009 -1.005559 -0.328713 27 6 0 -1.393082 0.523602 -0.562159 28 6 0 -1.623589 1.895525 -0.722224 29 6 0 -2.839817 2.351990 -1.229881 30 6 0 -3.841966 1.444212 -1.579600 31 6 0 -3.618082 0.075375 -1.424682 32 6 0 -2.398327 -0.381381 -0.923373 33 1 0 -2.224842 -1.448793 -0.810976 34 1 0 -4.388899 -0.639072 -1.701385 35 1 0 -4.788360 1.801435 -1.976936 36 1 0 -3.003790 3.418987 -1.357135 37 1 0 -0.835676 2.596715 -0.467193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553459 0.000000 3 O 2.309828 1.425330 0.000000 4 C 2.324506 2.319067 1.432510 0.000000 5 O 1.425224 2.311715 2.294843 1.434675 0.000000 6 C 3.468671 3.258492 2.433307 1.526894 2.398919 7 H 4.317605 3.835789 2.738653 2.166005 3.354515 8 H 3.955863 4.103130 3.376655 2.165040 2.645066 9 H 3.470394 3.084616 2.658118 2.162669 2.660902 10 C 3.290805 3.485377 2.396317 1.526113 2.432088 11 H 3.133637 3.503298 2.653750 2.160769 2.656842 12 H 3.861754 4.326760 3.351412 2.164620 2.732691 13 H 4.134396 3.973114 2.647343 2.164975 3.377034 14 H 2.167102 1.100990 2.083515 2.784354 2.711615 15 C 2.590186 1.508840 2.417733 3.621962 3.671954 16 C 3.371333 2.533588 2.834599 4.054309 4.326055 17 C 4.607507 3.813761 4.205519 5.447647 5.672746 18 C 5.151174 4.315026 5.026059 6.304713 6.368640 19 C 4.679721 3.805504 4.804335 6.038646 5.947328 20 C 3.469553 2.517538 3.660623 4.816742 4.679631 21 H 3.562640 2.712072 3.992726 4.990007 4.704124 22 H 5.494552 4.669192 5.754609 6.959292 6.784580 23 H 6.200983 5.401784 6.083065 7.368076 7.435140 24 H 5.387367 4.683309 4.849960 6.030416 6.354580 25 H 3.390133 2.730196 2.515343 3.578002 4.054114 26 H 1.100856 2.167312 2.709637 2.806009 2.082378 27 C 1.509346 2.588753 3.670432 3.619671 2.419534 28 C 2.533970 3.377442 4.329856 4.039869 2.833253 29 C 3.814373 4.611191 5.675279 5.433040 4.205584 30 C 4.315733 5.149060 6.367095 6.296563 5.028423 31 C 3.806007 4.671958 5.941789 6.038319 4.808394 32 C 2.518113 3.460370 4.673304 4.821045 3.665164 33 H 2.712363 3.548354 4.694150 5.001936 3.998361 34 H 4.669687 5.483947 6.776936 6.962260 5.759597 35 H 5.402498 6.198850 7.433641 7.358850 6.085470 36 H 4.683799 5.394072 6.359516 6.010662 4.848556 37 H 2.730311 3.402863 4.063024 3.555728 2.510110 6 7 8 9 10 6 C 0.000000 7 H 1.094514 0.000000 8 H 1.094678 1.780190 0.000000 9 H 1.094077 1.778446 1.777007 0.000000 10 C 2.546084 2.775189 2.831713 3.486784 0.000000 11 H 3.486219 3.790775 3.802281 4.305978 1.093979 12 H 2.776382 3.076522 2.620340 3.792623 1.094383 13 H 2.829978 2.617058 3.248658 3.800568 1.094684 14 H 3.228311 3.839263 4.072025 2.690057 4.185503 15 C 4.650870 5.055233 5.553285 4.487955 4.481004 16 C 5.263116 5.500042 6.161235 5.347117 4.458722 17 C 6.636123 6.822001 7.551414 6.675079 5.772464 18 C 7.382975 7.638225 8.318457 7.230190 6.863486 19 C 6.963421 7.327534 7.883193 6.623786 6.880534 20 C 5.666638 6.111354 6.560923 5.278872 5.820563 21 H 5.627806 6.161653 6.466562 5.056075 6.191097 22 H 7.792682 8.182738 8.700459 7.345654 7.887715 23 H 8.453462 8.674811 9.395432 8.303089 7.861224 24 H 7.268369 7.364927 8.161840 7.430204 6.104414 25 H 4.869525 5.019471 5.715002 5.170014 3.657368 26 H 4.191875 4.937782 4.648367 4.387876 3.292866 27 C 4.443241 5.411913 4.769212 4.174403 4.677653 28 C 4.402747 5.441912 4.549752 3.924654 5.261467 29 C 5.710598 6.747142 5.784988 5.139577 6.637448 30 C 6.807177 7.828063 6.958367 6.289430 7.404431 31 C 6.835903 7.810572 7.105665 6.450008 7.005145 32 C 5.786656 6.714356 6.139551 5.530315 5.715137 33 H 6.169292 7.010939 6.600400 6.037671 5.694873 34 H 7.846119 8.798178 8.140717 7.483787 7.844978 35 H 7.801461 8.825814 7.910695 7.235934 8.473687 36 H 6.035798 7.060919 5.996472 5.382373 7.255061 37 H 3.596017 4.647321 3.642013 3.072207 4.843802 11 12 13 14 15 11 H 0.000000 12 H 1.778680 0.000000 13 H 1.777503 1.780110 0.000000 14 H 4.404073 4.921162 4.637824 0.000000 15 C 4.233050 5.443187 4.811923 2.147907 0.000000 16 C 3.990955 5.493798 4.623139 3.398233 1.400545 17 C 5.215005 6.807642 5.865349 4.552357 2.425203 18 C 6.369139 7.882120 7.025649 4.803981 2.806890 19 C 6.525425 7.850358 7.153215 4.019272 2.428002 20 C 5.594913 6.741526 6.172866 2.636964 1.399842 21 H 6.094820 7.024302 6.615892 2.406882 2.154973 22 H 7.560383 8.834535 8.182160 4.702372 3.409395 23 H 7.318833 8.884818 7.982787 5.870159 3.893687 24 H 5.456471 7.131098 6.090845 5.502363 3.407315 25 H 3.127333 4.704882 3.732175 3.727791 2.149198 26 H 2.773924 3.901081 4.137636 3.051116 2.691708 27 C 4.540531 5.074159 5.577141 2.689700 3.382816 28 C 5.371191 5.483062 6.155775 3.053862 4.404788 29 C 6.706401 6.807676 7.547329 4.187456 5.436069 30 C 7.285022 7.649360 8.334905 4.870588 5.642821 31 C 6.699660 7.364772 7.921451 4.652159 4.889657 32 C 5.359085 6.157047 6.606774 3.666812 3.711469 33 H 5.156052 6.230573 6.532914 4.012375 3.445200 34 H 7.433893 8.233572 8.750211 5.535882 5.463522 35 H 8.358216 8.684056 9.410132 5.861038 6.632503 36 H 7.446755 7.331390 8.142008 4.832372 6.319516 37 H 5.166478 4.972396 5.686390 2.966238 4.679434 16 17 18 19 20 16 C 0.000000 17 C 1.394588 0.000000 18 C 2.420718 1.396805 0.000000 19 C 2.790223 2.413961 1.395518 0.000000 20 C 2.413672 2.785777 2.418078 1.395729 0.000000 21 H 3.399318 3.872986 3.402100 2.154261 1.087226 22 H 3.876998 3.401382 2.157263 1.086799 2.152781 23 H 3.405599 2.158246 1.086801 2.157175 3.403927 24 H 2.151419 1.086984 2.156878 3.400278 3.872722 25 H 1.085206 2.158209 3.406472 3.875264 3.394217 26 H 3.044794 4.182090 4.873736 4.662720 3.678617 27 C 4.396441 5.429872 5.643850 4.898678 3.722339 28 C 5.562058 6.639788 6.770969 5.861762 4.606407 29 C 6.637706 7.574323 7.504423 6.470127 5.345226 30 C 6.761449 7.496268 7.272876 6.249804 5.349680 31 C 5.844115 6.452905 6.240009 5.358604 4.611814 32 C 4.587135 5.327097 5.338909 4.610117 3.734498 33 H 4.038396 4.617476 4.681584 4.180802 3.535511 34 H 6.290607 6.697033 6.358422 5.542500 5.049117 35 H 7.757929 8.413960 8.081347 7.011316 6.212391 36 H 7.567116 8.539528 8.452090 7.360873 6.207793 37 H 5.822709 7.019778 7.267798 6.393213 5.049436 21 22 23 24 25 21 H 0.000000 22 H 2.476165 0.000000 23 H 4.300487 2.488294 0.000000 24 H 4.959915 4.301774 2.486919 0.000000 25 H 4.291496 4.961990 4.305239 2.483682 0.000000 26 H 4.029455 5.550081 5.864168 4.822313 2.946442 27 C 3.465200 5.477321 6.633642 6.309545 4.664741 28 C 4.067488 6.313380 7.767588 7.565075 5.815831 29 C 4.646514 6.720895 8.422467 8.535067 7.010896 30 C 4.703626 6.375715 8.081553 8.439257 7.252142 31 C 4.193578 5.549730 7.001511 7.339249 6.370576 32 C 3.545979 5.053751 6.201904 6.185941 5.025410 33 H 3.649328 4.707027 5.483051 5.387636 4.491174 34 H 4.713130 5.611570 6.985381 7.529975 6.882404 35 H 5.504511 7.003217 8.822326 9.361713 8.293196 36 H 5.419778 7.558477 9.375166 9.517051 7.916830 37 H 4.523226 6.909259 8.309004 7.921847 5.947746 26 27 28 29 30 26 H 0.000000 27 C 2.147837 0.000000 28 C 3.395821 1.400330 0.000000 29 C 4.550845 2.425261 1.394735 0.000000 30 C 4.804334 2.807087 2.420738 1.396663 0.000000 31 C 4.021377 2.428060 2.790052 2.413839 1.395649 32 C 2.640062 1.399995 2.413499 2.785709 2.418164 33 H 2.412473 2.155012 3.399095 3.872935 3.402257 34 H 4.705520 3.409481 3.876838 3.401239 2.157322 35 H 5.870493 3.893887 3.405720 2.158245 1.086805 36 H 5.499929 3.407289 2.151512 1.086998 2.156796 37 H 3.723635 2.148841 1.085134 2.158278 3.406390 31 32 33 34 35 31 C 0.000000 32 C 1.395614 0.000000 33 H 2.154262 1.087244 0.000000 34 H 1.086811 2.152692 2.476211 0.000000 35 H 2.157271 3.403959 4.300590 2.488287 0.000000 36 H 3.400244 3.872665 4.959873 4.301730 2.487030 37 H 3.875013 3.393970 4.291166 4.961748 4.305288 36 37 36 H 0.000000 37 H 2.483717 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.548218 -0.552477 -0.565540 2 6 0 -0.535440 -0.571410 0.547367 3 8 0 -1.023326 -1.907070 0.449662 4 6 0 0.045902 -2.749561 0.003520 5 8 0 1.074757 -1.874071 -0.479458 6 6 0 0.615476 -3.555973 1.168291 7 1 0 -0.136817 -4.251326 1.553646 8 1 0 1.490159 -4.127521 0.841820 9 1 0 0.919947 -2.885001 1.977055 10 6 0 -0.481233 -3.627023 -1.128385 11 1 0 -0.821743 -3.002078 -1.959220 12 1 0 0.307216 -4.294103 -1.490362 13 1 0 -1.323379 -4.232808 -0.778889 14 1 0 -0.037159 -0.413538 1.516373 15 6 0 -1.655725 0.425471 0.380672 16 6 0 -2.746421 0.153920 -0.454891 17 6 0 -3.750278 1.104975 -0.635562 18 6 0 -3.674691 2.340283 0.012022 19 6 0 -2.591792 2.616541 0.847774 20 6 0 -1.590962 1.661729 1.034148 21 1 0 -0.752344 1.877956 1.691435 22 1 0 -2.528219 3.571825 1.362092 23 1 0 -4.458681 3.079655 -0.128777 24 1 0 -4.595869 0.879699 -1.280358 25 1 0 -2.810815 -0.813731 -0.941901 26 1 0 0.046092 -0.402011 -1.533586 27 6 0 1.637630 0.477395 -0.390407 28 6 0 2.744291 0.226549 0.430143 29 6 0 3.718662 1.206372 0.619440 30 6 0 3.597340 2.449854 -0.004820 31 6 0 2.498020 2.705787 -0.825691 32 6 0 1.526864 1.722623 -1.020585 33 1 0 0.675640 1.923070 -1.666603 34 1 0 2.398882 3.667573 -1.321975 35 1 0 4.358499 3.211561 0.142105 36 1 0 4.577266 0.996832 1.252257 37 1 0 2.844711 -0.747245 0.898286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4137334 0.3567157 0.2140257 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1408.9543063182 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.58D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000212 0.001860 -0.002536 Ang= -0.36 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) = -809.099267275 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.000085726 -0.000055715 -0.000012932 2 6 0.000104387 -0.000013301 0.000011099 3 8 -0.000012761 0.000036097 0.000111551 4 6 -0.000044943 -0.000028894 -0.000163696 5 8 0.000047264 0.000169074 0.000023335 6 6 0.000007058 -0.000011370 -0.000017835 7 1 0.000008528 0.000003769 0.000005988 8 1 0.000010383 0.000004208 -0.000018835 9 1 -0.000016056 -0.000016790 0.000011004 10 6 -0.000005407 -0.000015588 0.000006642 11 1 -0.000004977 -0.000012209 -0.000015611 12 1 0.000007465 0.000006826 -0.000010689 13 1 0.000001308 0.000002466 0.000015536 14 1 0.000016206 -0.000018911 0.000037806 15 6 -0.000021119 0.000079952 0.000087339 16 6 0.000038661 0.000028739 -0.000088951 17 6 -0.000035241 -0.000051352 0.000011154 18 6 0.000062782 -0.000033924 -0.000003615 19 6 -0.000033041 0.000078862 -0.000025560 20 6 -0.000105684 -0.000107907 -0.000049732 21 1 -0.000004243 0.000040720 -0.000085495 22 1 -0.000011121 -0.000010905 0.000004740 23 1 -0.000011787 -0.000011133 0.000011977 24 1 0.000013550 -0.000010419 0.000005587 25 1 -0.000001231 0.000012390 0.000028560 26 1 0.000017279 -0.000048095 0.000019048 27 6 0.000118671 -0.000079217 -0.000017669 28 6 -0.000030780 0.000061728 0.000057464 29 6 0.000014146 0.000023197 -0.000005038 30 6 -0.000004664 0.000002482 0.000000096 31 6 -0.000006588 -0.000035876 -0.000010241 32 6 -0.000036048 0.000008488 0.000053864 33 1 0.000014114 -0.000026941 0.000048630 34 1 -0.000012088 -0.000003468 -0.000002991 35 1 -0.000016122 0.000003872 -0.000004255 36 1 -0.000004058 0.000016669 0.000000553 37 1 0.000021881 0.000012474 -0.000018829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169074 RMS 0.000044822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219630 RMS 0.000044227 Search for a local minimum. Step number 9 out of a maximum of 216 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 5 6 7 8 9 DE= -1.58D-06 DEPred=-5.68D-06 R= 2.78D-01 Trust test= 2.78D-01 RLast= 1.13D-01 DXMaxT set to 2.10D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00249 0.00276 0.00313 0.00507 0.00888 Eigenvalues --- 0.01315 0.01913 0.02003 0.02727 0.02825 Eigenvalues --- 0.02829 0.02833 0.02840 0.02846 0.02848 Eigenvalues --- 0.02856 0.02857 0.02860 0.02863 0.02864 Eigenvalues --- 0.02866 0.02869 0.02870 0.02887 0.04688 Eigenvalues --- 0.04877 0.04932 0.05568 0.05584 0.05602 Eigenvalues --- 0.05623 0.05651 0.06045 0.07632 0.08715 Eigenvalues --- 0.09035 0.09316 0.13861 0.15109 0.15771 Eigenvalues --- 0.15899 0.15988 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16017 0.16053 0.16111 Eigenvalues --- 0.16389 0.19651 0.20462 0.21991 0.21997 Eigenvalues --- 0.22003 0.22004 0.23496 0.23653 0.24542 Eigenvalues --- 0.24971 0.27854 0.28605 0.28790 0.30904 Eigenvalues --- 0.31811 0.31872 0.32124 0.32148 0.32170 Eigenvalues --- 0.32187 0.32208 0.32221 0.32380 0.33172 Eigenvalues --- 0.33218 0.33237 0.33272 0.33280 0.33297 Eigenvalues --- 0.33310 0.33345 0.33386 0.33758 0.37604 Eigenvalues --- 0.39263 0.40737 0.42890 0.50323 0.50428 Eigenvalues --- 0.50611 0.50830 0.53452 0.56183 0.56468 Eigenvalues --- 0.56536 0.56685 0.56832 0.57009 0.60068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.80674112D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91069 0.50579 -0.58977 0.17148 0.00181 Iteration 1 RMS(Cart)= 0.01467369 RMS(Int)= 0.00008494 Iteration 2 RMS(Cart)= 0.00014095 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93561 -0.00013 0.00062 -0.00011 0.00051 2.93612 R2 2.69328 0.00006 -0.00017 0.00024 0.00007 2.69335 R3 2.08032 0.00004 0.00006 0.00004 0.00010 2.08042 R4 2.85225 -0.00009 -0.00003 -0.00028 -0.00031 2.85194 R5 2.69348 0.00001 -0.00058 0.00005 -0.00053 2.69296 R6 2.08057 -0.00001 0.00001 0.00003 0.00004 2.08061 R7 2.85129 -0.00001 0.00021 -0.00002 0.00019 2.85148 R8 2.70705 0.00014 0.00025 0.00023 0.00048 2.70753 R9 2.71114 -0.00005 -0.00025 -0.00021 -0.00046 2.71068 R10 2.88541 -0.00002 0.00000 -0.00017 -0.00017 2.88524 R11 2.88394 0.00001 0.00000 0.00007 0.00007 2.88401 R12 2.06833 0.00001 0.00001 0.00000 0.00001 2.06834 R13 2.06864 0.00002 0.00008 -0.00004 0.00004 2.06868 R14 2.06751 0.00001 0.00002 -0.00001 0.00001 2.06752 R15 2.06732 0.00002 0.00006 -0.00003 0.00003 2.06735 R16 2.06808 0.00001 0.00000 0.00004 0.00005 2.06813 R17 2.06865 0.00001 0.00005 -0.00001 0.00004 2.06869 R18 2.64665 0.00000 -0.00026 -0.00004 -0.00030 2.64635 R19 2.64532 0.00004 0.00028 0.00018 0.00046 2.64578 R20 2.63539 0.00006 0.00017 0.00018 0.00035 2.63573 R21 2.05074 -0.00001 -0.00006 -0.00010 -0.00016 2.05059 R22 2.63958 0.00001 -0.00009 -0.00013 -0.00022 2.63936 R23 2.05410 0.00002 0.00006 -0.00001 0.00005 2.05415 R24 2.63715 0.00008 0.00013 0.00019 0.00032 2.63746 R25 2.05376 0.00002 0.00006 -0.00001 0.00005 2.05380 R26 2.63755 -0.00002 -0.00001 -0.00019 -0.00020 2.63735 R27 2.05375 0.00001 0.00006 -0.00002 0.00004 2.05379 R28 2.05456 0.00004 -0.00001 0.00007 0.00006 2.05461 R29 2.64624 0.00008 -0.00009 0.00013 0.00004 2.64628 R30 2.64561 0.00001 0.00015 0.00004 0.00019 2.64580 R31 2.63567 0.00002 0.00014 -0.00001 0.00013 2.63580 R32 2.05061 0.00002 -0.00001 0.00003 0.00002 2.05062 R33 2.63931 0.00004 -0.00007 0.00005 -0.00002 2.63929 R34 2.05413 0.00002 0.00005 -0.00002 0.00003 2.05416 R35 2.63740 0.00004 0.00009 0.00006 0.00015 2.63754 R36 2.05376 0.00002 0.00005 -0.00001 0.00004 2.05380 R37 2.63733 0.00002 -0.00003 -0.00001 -0.00004 2.63729 R38 2.05378 0.00001 0.00005 -0.00002 0.00003 2.05380 R39 2.05459 0.00003 -0.00003 0.00008 0.00005 2.05464 A1 1.77536 0.00006 0.00005 -0.00025 -0.00021 1.77516 A2 1.88963 -0.00001 -0.00061 -0.00006 -0.00067 1.88896 A3 2.01383 -0.00016 -0.00003 0.00026 0.00023 2.01407 A4 1.92662 0.00002 0.00013 0.00017 0.00030 1.92692 A5 1.93805 0.00002 -0.00006 -0.00005 -0.00011 1.93794 A6 1.91558 0.00006 0.00047 -0.00007 0.00040 1.91598 A7 1.77327 0.00001 0.00004 0.00014 0.00018 1.77345 A8 1.88922 0.00003 -0.00048 0.00045 -0.00003 1.88919 A9 2.01611 -0.00022 -0.00084 -0.00038 -0.00122 2.01489 A10 1.92796 0.00000 0.00009 -0.00024 -0.00015 1.92781 A11 1.93629 0.00014 0.00065 0.00030 0.00095 1.93724 A12 1.91615 0.00004 0.00048 -0.00024 0.00025 1.91640 A13 1.89334 -0.00005 0.00043 -0.00003 0.00039 1.89373 A14 1.85586 0.00003 0.00001 0.00020 0.00020 1.85607 A15 1.92993 0.00000 0.00001 -0.00030 -0.00029 1.92964 A16 1.88739 -0.00001 0.00000 -0.00009 -0.00009 1.88729 A17 1.88766 -0.00002 -0.00003 -0.00004 -0.00007 1.88759 A18 1.92717 0.00000 -0.00003 0.00029 0.00026 1.92743 A19 1.97249 0.00001 0.00003 -0.00003 0.00000 1.97249 A20 1.89785 -0.00006 -0.00003 -0.00043 -0.00046 1.89739 A21 1.92593 0.00001 -0.00014 0.00010 -0.00004 1.92589 A22 1.92443 -0.00001 0.00015 -0.00015 0.00000 1.92442 A23 1.92178 -0.00003 -0.00007 -0.00007 -0.00014 1.92164 A24 1.89916 0.00000 0.00000 0.00002 0.00002 1.89918 A25 1.89719 0.00001 0.00005 0.00001 0.00006 1.89726 A26 1.89473 0.00002 0.00002 0.00009 0.00011 1.89484 A27 1.92021 0.00000 0.00009 0.00002 0.00011 1.92031 A28 1.92510 0.00000 -0.00019 0.00013 -0.00006 1.92504 A29 1.92528 -0.00001 0.00008 -0.00012 -0.00004 1.92524 A30 1.89785 0.00000 0.00000 0.00001 0.00001 1.89786 A31 1.89562 0.00001 0.00002 -0.00002 0.00000 1.89562 A32 1.89920 0.00000 0.00002 -0.00002 -0.00001 1.89919 A33 2.11300 -0.00001 0.00004 0.00016 0.00021 2.11321 A34 2.09158 -0.00001 -0.00027 -0.00011 -0.00037 2.09121 A35 2.07803 0.00003 0.00015 -0.00005 0.00011 2.07814 A36 2.10092 -0.00001 -0.00011 0.00003 -0.00008 2.10084 A37 2.07926 0.00000 -0.00042 0.00015 -0.00027 2.07899 A38 2.10277 0.00001 0.00052 -0.00018 0.00034 2.10311 A39 2.09913 -0.00001 0.00008 -0.00001 0.00006 2.09920 A40 2.08919 0.00000 -0.00005 -0.00006 -0.00011 2.08907 A41 2.09486 0.00001 -0.00003 0.00007 0.00005 2.09491 A42 2.08831 0.00002 0.00000 -0.00002 -0.00002 2.08828 A43 2.09736 0.00000 0.00003 0.00008 0.00011 2.09747 A44 2.09750 -0.00001 -0.00003 -0.00006 -0.00009 2.09741 A45 2.09552 -0.00001 -0.00001 0.00005 0.00005 2.09557 A46 2.09765 0.00000 -0.00007 -0.00004 -0.00011 2.09753 A47 2.08998 0.00002 0.00008 -0.00001 0.00006 2.09005 A48 2.10440 0.00000 -0.00011 0.00000 -0.00011 2.10429 A49 2.08695 -0.00005 -0.00010 -0.00007 -0.00017 2.08678 A50 2.09183 0.00005 0.00021 0.00007 0.00028 2.09211 A51 2.11317 0.00003 0.00012 0.00000 0.00012 2.11329 A52 2.09158 -0.00005 -0.00015 -0.00005 -0.00020 2.09139 A53 2.07787 0.00002 0.00000 0.00003 0.00004 2.07790 A54 2.10109 -0.00002 -0.00001 -0.00004 -0.00005 2.10104 A55 2.07908 0.00001 -0.00010 0.00014 0.00004 2.07913 A56 2.10277 0.00001 0.00012 -0.00012 0.00000 2.10277 A57 2.09916 -0.00001 0.00003 -0.00004 0.00000 2.09915 A58 2.08910 0.00000 -0.00005 0.00000 -0.00005 2.08905 A59 2.09491 0.00000 0.00002 0.00004 0.00005 2.09497 A60 2.08815 0.00002 -0.00003 0.00009 0.00006 2.08821 A61 2.09756 -0.00001 0.00005 -0.00004 0.00001 2.09757 A62 2.09746 -0.00001 -0.00002 -0.00006 -0.00007 2.09738 A63 2.09563 -0.00001 0.00003 -0.00006 -0.00004 2.09559 A64 2.09753 0.00000 -0.00003 0.00000 -0.00003 2.09750 A65 2.08999 0.00001 0.00000 0.00007 0.00007 2.09006 A66 2.10444 0.00000 -0.00002 0.00001 -0.00001 2.10443 A67 2.08677 -0.00003 -0.00005 -0.00011 -0.00017 2.08660 A68 2.09197 0.00003 0.00007 0.00011 0.00017 2.09215 D1 -0.62256 -0.00003 0.00059 -0.00066 -0.00007 -0.62263 D2 1.40770 -0.00001 0.00053 -0.00069 -0.00017 1.40754 D3 -2.71957 -0.00010 0.00020 -0.00092 -0.00073 -2.72030 D4 1.40735 0.00002 0.00052 -0.00061 -0.00009 1.40726 D5 -2.84557 0.00004 0.00045 -0.00064 -0.00019 -2.84576 D6 -0.68966 -0.00005 0.00012 -0.00087 -0.00075 -0.69041 D7 -2.72196 -0.00002 0.00064 -0.00056 0.00008 -2.72188 D8 -0.69170 0.00000 0.00058 -0.00059 -0.00001 -0.69171 D9 1.46421 -0.00008 0.00025 -0.00082 -0.00058 1.46364 D10 0.49911 0.00003 0.00047 0.00219 0.00266 0.50177 D11 -1.50363 0.00000 0.00109 0.00232 0.00341 -1.50022 D12 2.65096 -0.00011 0.00044 0.00233 0.00276 2.65373 D13 1.45167 0.00004 0.00440 -0.00063 0.00377 1.45544 D14 -1.65361 0.00008 0.00519 -0.00018 0.00501 -1.64860 D15 -0.55639 0.00005 0.00440 -0.00044 0.00396 -0.55243 D16 2.62152 0.00009 0.00519 0.00001 0.00520 2.62672 D17 -2.69140 -0.00003 0.00395 -0.00057 0.00338 -2.68803 D18 0.48650 0.00001 0.00474 -0.00012 0.00462 0.49112 D19 0.53262 -0.00002 -0.00147 -0.00121 -0.00269 0.52993 D20 -1.46913 -0.00006 -0.00099 -0.00170 -0.00268 -1.47181 D21 2.68503 -0.00020 -0.00212 -0.00143 -0.00355 2.68149 D22 1.43576 0.00008 0.02067 0.00047 0.02114 1.45691 D23 -1.66942 0.00014 0.02268 0.00022 0.02291 -1.64651 D24 -0.56983 0.00010 0.02070 0.00033 0.02103 -0.54880 D25 2.60818 0.00017 0.02271 0.00008 0.02279 2.63097 D26 -2.70574 -0.00002 0.01981 0.00060 0.02041 -2.68533 D27 0.47227 0.00005 0.02182 0.00035 0.02217 0.49444 D28 -0.24315 0.00004 0.00171 0.00262 0.00433 -0.23882 D29 1.80207 0.00002 0.00169 0.00252 0.00422 1.80629 D30 -2.31298 0.00003 0.00174 0.00222 0.00396 -2.30901 D31 -0.18867 -0.00002 -0.00144 -0.00299 -0.00442 -0.19310 D32 -2.26186 -0.00002 -0.00144 -0.00272 -0.00416 -2.26602 D33 1.85479 -0.00002 -0.00144 -0.00284 -0.00428 1.85051 D34 1.13411 -0.00001 0.00004 -0.00022 -0.00018 1.13393 D35 -3.05057 -0.00001 0.00004 -0.00022 -0.00019 -3.05076 D36 -0.96024 0.00000 0.00011 -0.00025 -0.00014 -0.96038 D37 -3.12354 0.00001 0.00004 -0.00017 -0.00013 -3.12367 D38 -1.02504 0.00001 0.00004 -0.00017 -0.00014 -1.02518 D39 1.06529 0.00001 0.00011 -0.00020 -0.00009 1.06520 D40 -0.98444 0.00000 0.00000 0.00015 0.00015 -0.98429 D41 1.11406 0.00000 0.00000 0.00014 0.00014 1.11420 D42 -3.07879 0.00001 0.00007 0.00011 0.00019 -3.07860 D43 1.05763 0.00001 0.00002 0.00087 0.00089 1.05852 D44 -3.13192 0.00001 -0.00005 0.00098 0.00093 -3.13099 D45 -1.03336 0.00001 -0.00011 0.00095 0.00085 -1.03251 D46 -0.96624 -0.00001 0.00002 0.00053 0.00055 -0.96568 D47 1.12740 -0.00001 -0.00005 0.00064 0.00059 1.12799 D48 -3.05723 -0.00001 -0.00010 0.00061 0.00051 -3.05671 D49 -3.08314 0.00001 0.00006 0.00040 0.00046 -3.08269 D50 -0.98951 0.00001 -0.00001 0.00050 0.00049 -0.98901 D51 1.10905 0.00001 -0.00007 0.00048 0.00042 1.10947 D52 -3.10157 0.00003 0.00125 -0.00046 0.00079 -3.10079 D53 0.06341 0.00005 0.00162 -0.00072 0.00090 0.06431 D54 0.00388 -0.00004 -0.00076 -0.00021 -0.00097 0.00291 D55 -3.11432 -0.00001 -0.00039 -0.00048 -0.00086 -3.11518 D56 3.09588 -0.00003 -0.00151 0.00058 -0.00093 3.09495 D57 -0.04485 -0.00001 -0.00125 0.00047 -0.00078 -0.04562 D58 -0.01003 0.00003 0.00046 0.00033 0.00080 -0.00924 D59 3.13243 0.00006 0.00072 0.00022 0.00095 3.13338 D60 0.00405 0.00002 0.00056 -0.00011 0.00045 0.00450 D61 -3.13318 0.00002 0.00064 -0.00004 0.00060 -3.13257 D62 3.12193 -0.00001 0.00017 0.00016 0.00033 3.12226 D63 -0.01529 0.00000 0.00025 0.00023 0.00048 -0.01481 D64 -0.00589 0.00001 -0.00006 0.00031 0.00026 -0.00564 D65 -3.13998 0.00000 -0.00009 0.00012 0.00003 -3.13995 D66 3.13132 0.00001 -0.00014 0.00025 0.00011 3.13143 D67 -0.00277 0.00000 -0.00017 0.00005 -0.00012 -0.00289 D68 -0.00023 -0.00002 -0.00024 -0.00020 -0.00044 -0.00066 D69 -3.13314 -0.00002 -0.00024 -0.00022 -0.00046 -3.13360 D70 3.13386 0.00000 -0.00021 0.00000 -0.00021 3.13365 D71 0.00094 -0.00001 -0.00021 -0.00003 -0.00023 0.00071 D72 0.00826 -0.00001 0.00003 -0.00013 -0.00010 0.00816 D73 -3.13421 -0.00004 -0.00023 -0.00002 -0.00025 -3.13446 D74 3.14121 0.00000 0.00004 -0.00011 -0.00007 3.14114 D75 -0.00125 -0.00003 -0.00022 0.00000 -0.00022 -0.00148 D76 -3.10153 0.00002 0.00032 0.00018 0.00051 -3.10102 D77 0.06388 0.00004 0.00000 0.00073 0.00073 0.06461 D78 0.00403 -0.00002 -0.00046 -0.00027 -0.00073 0.00330 D79 -3.11375 -0.00001 -0.00079 0.00028 -0.00051 -3.11426 D80 3.09597 -0.00002 -0.00038 -0.00023 -0.00061 3.09536 D81 -0.04516 0.00000 -0.00025 0.00019 -0.00006 -0.04522 D82 -0.01004 0.00002 0.00039 0.00022 0.00060 -0.00943 D83 3.13201 0.00004 0.00052 0.00064 0.00116 3.13317 D84 0.00370 0.00001 0.00021 0.00020 0.00041 0.00410 D85 -3.13288 0.00001 0.00017 0.00015 0.00032 -3.13256 D86 3.12115 0.00000 0.00054 -0.00035 0.00018 3.12133 D87 -0.01542 -0.00001 0.00049 -0.00040 0.00009 -0.01533 D88 -0.00548 0.00000 0.00012 -0.00007 0.00005 -0.00543 D89 -3.13942 -0.00001 -0.00001 -0.00005 -0.00006 -3.13948 D90 3.13108 0.00001 0.00016 -0.00002 0.00014 3.13122 D91 -0.00286 0.00000 0.00003 0.00000 0.00002 -0.00283 D92 -0.00050 0.00000 -0.00019 0.00001 -0.00018 -0.00068 D93 -3.13318 -0.00001 -0.00029 -0.00008 -0.00037 -3.13355 D94 3.13344 0.00000 -0.00006 0.00000 -0.00006 3.13338 D95 0.00076 -0.00001 -0.00016 -0.00010 -0.00025 0.00051 D96 0.00833 -0.00001 -0.00007 -0.00009 -0.00016 0.00817 D97 -3.13373 -0.00002 -0.00020 -0.00051 -0.00071 -3.13443 D98 3.14104 0.00000 0.00003 0.00000 0.00004 3.14108 D99 -0.00101 -0.00002 -0.00010 -0.00042 -0.00052 -0.00153 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.086336 0.001800 NO RMS Displacement 0.014678 0.001200 NO Predicted change in Energy=-8.553895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103701 0.017264 0.034848 2 6 0 -0.044893 0.001779 1.587387 3 8 0 1.359636 0.057715 1.821780 4 6 0 1.971241 0.783094 0.748199 5 8 0 0.983317 0.881010 -0.287180 6 6 0 2.333960 2.197348 1.194795 7 1 0 3.101463 2.165126 1.974459 8 1 0 2.715372 2.776313 0.347627 9 1 0 1.450027 2.704151 1.593330 10 6 0 3.176472 -0.016271 0.260785 11 1 0 2.853902 -0.996653 -0.102018 12 1 0 3.678193 0.512973 -0.555246 13 1 0 3.890238 -0.163542 1.077626 14 1 0 -0.533844 0.915208 1.959948 15 6 0 -0.655285 -1.210225 2.247212 16 6 0 0.073715 -2.396683 2.395409 17 6 0 -0.520723 -3.523254 2.963622 18 6 0 -1.851455 -3.480059 3.385555 19 6 0 -2.583318 -2.300345 3.242072 20 6 0 -1.986099 -1.170918 2.680382 21 1 0 -2.557214 -0.251621 2.576244 22 1 0 -3.617125 -2.254904 3.574266 23 1 0 -2.312584 -4.358388 3.829501 24 1 0 0.057853 -4.435962 3.081119 25 1 0 1.112541 -2.420676 2.082743 26 1 0 0.096272 -1.002871 -0.327560 27 6 0 -1.394392 0.526310 -0.558965 28 6 0 -1.623652 1.898098 -0.722119 29 6 0 -2.840817 2.354656 -1.227633 30 6 0 -3.845196 1.447159 -1.571589 31 6 0 -3.622779 0.078419 -1.413057 32 6 0 -2.402142 -0.378461 -0.914077 33 1 0 -2.229864 -1.445719 -0.798161 34 1 0 -4.395561 -0.635759 -1.684989 35 1 0 -4.792319 1.804425 -1.967197 36 1 0 -3.003716 3.421509 -1.357612 37 1 0 -0.834105 2.599026 -0.471414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553730 0.000000 3 O 2.310004 1.425051 0.000000 4 C 2.323951 2.319372 1.432764 0.000000 5 O 1.425261 2.311767 2.295026 1.434430 0.000000 6 C 3.469933 3.260919 2.433197 1.526804 2.398590 7 H 4.318389 3.837897 2.738330 2.165902 3.354178 8 H 3.956938 4.105376 3.376673 2.164974 2.644838 9 H 3.473082 3.088306 2.657815 2.162492 2.660447 10 C 3.288116 3.483876 2.396471 1.526151 2.432141 11 H 3.129565 3.500567 2.654340 2.160893 2.656876 12 H 3.859619 4.325918 3.351599 2.164629 2.733069 13 H 4.131783 3.971454 2.647011 2.164992 3.376977 14 H 2.167334 1.101012 2.083184 2.785900 2.711555 15 C 2.589503 1.508940 2.418382 3.622016 3.671706 16 C 3.380956 2.533690 2.829613 4.052763 4.332082 17 C 4.613772 3.813960 4.202725 5.446340 5.676918 18 C 5.149092 4.315121 5.027160 6.304215 6.367405 19 C 4.669700 3.805438 4.808801 6.039123 5.941173 20 C 3.457463 2.517565 3.666153 4.817887 4.672715 21 H 3.542699 2.711789 4.000827 4.991922 4.692271 22 H 5.480363 4.669170 5.760865 6.960310 6.775603 23 H 6.198781 5.401903 6.084251 7.367525 7.433796 24 H 5.397878 4.683517 4.844966 6.028441 6.361769 25 H 3.408323 2.730076 2.504312 3.575264 4.066247 26 H 1.100910 2.167088 2.709353 2.804003 2.082664 27 C 1.509180 2.589036 3.670449 3.619682 2.419334 28 C 2.533928 3.379693 4.331102 4.040832 2.831948 29 C 3.814323 4.612760 5.676149 5.434116 4.204769 30 C 4.315556 5.148840 6.366772 6.297089 5.028396 31 C 3.805795 4.670097 5.940459 6.038265 4.809144 32 C 2.517913 3.458110 4.671845 4.820668 3.666142 33 H 2.711971 3.544035 4.691366 5.000811 3.999913 34 H 4.669511 5.481168 6.775000 6.962019 5.760797 35 H 5.402339 6.198601 7.433297 7.359499 6.085485 36 H 4.683792 5.396499 6.361013 6.012143 4.847307 37 H 2.730438 3.406936 4.065649 3.557391 2.507697 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 H 1.094701 1.780224 0.000000 9 H 1.094083 1.778495 1.777099 0.000000 10 C 2.546038 2.775031 2.831727 3.486686 0.000000 11 H 3.486217 3.790764 3.802189 4.305928 1.093996 12 H 2.776099 3.075978 2.620097 3.792409 1.094409 13 H 2.830111 2.617092 3.248993 3.800558 1.094705 14 H 3.233209 3.844211 4.076849 2.696380 4.185840 15 C 4.653463 5.057721 5.555379 4.492464 4.478144 16 C 5.258831 5.491317 6.158867 5.343788 4.455343 17 C 6.633495 6.815889 7.549853 6.673989 5.768319 18 C 7.385802 7.641381 8.320283 7.235766 6.858722 19 C 6.971385 7.339210 7.888370 6.635601 6.876063 20 C 5.675834 6.124606 6.567055 5.291956 5.817198 21 H 5.641758 6.182510 6.475745 5.075498 6.188044 22 H 7.803835 8.199724 8.707747 7.361546 7.883121 23 H 8.456342 8.678095 9.397220 8.308860 7.856173 24 H 7.262209 7.352728 8.157897 7.425151 6.100306 25 H 4.858648 4.999712 5.708623 5.159192 3.655202 26 H 4.191207 4.936261 4.647343 4.389132 3.287425 27 C 4.446195 5.414486 4.772272 4.179244 4.675380 28 C 4.407585 5.446976 4.554421 3.931734 5.260428 29 C 5.715874 6.752777 5.790550 5.146972 6.636599 30 C 6.811581 7.832369 6.963555 6.295723 7.402908 31 C 6.839115 7.813132 7.109909 6.454935 7.002894 32 C 5.789024 6.715887 6.142756 5.534328 5.712479 33 H 6.170275 7.010611 6.602556 6.040053 5.691499 34 H 7.848955 8.800107 8.144884 7.488208 7.842543 35 H 7.806180 8.830546 7.916338 7.242496 8.472336 36 H 6.041865 7.067843 6.002674 5.390592 7.254809 37 H 3.601977 4.653951 3.647060 3.080824 4.843617 11 12 13 14 15 11 H 0.000000 12 H 1.778719 0.000000 13 H 1.777534 1.780143 0.000000 14 H 4.402697 4.922322 4.638394 0.000000 15 C 4.228343 5.440791 4.808873 2.148194 0.000000 16 C 3.990822 5.492242 4.614035 3.395200 1.400388 17 C 5.212480 6.804738 5.856725 4.550548 2.425171 18 C 6.361670 7.877260 7.020887 4.804876 2.806919 19 C 6.515053 7.844801 7.152460 4.022931 2.428049 20 C 5.585492 6.737134 6.173732 2.641968 1.400088 21 H 6.083447 7.019339 6.619913 2.415644 2.155114 22 H 7.548009 8.828118 8.183368 4.707681 3.409534 23 H 7.310997 8.879503 7.977754 5.871113 3.893740 24 H 5.457022 7.128952 6.079040 5.499287 3.407249 25 H 3.135818 4.706150 3.717595 3.722067 2.148825 26 H 2.766845 3.896124 4.131973 3.051027 2.690220 27 C 4.536101 5.072603 5.575091 2.690113 3.381783 28 C 5.367737 5.482333 6.155683 3.057325 4.406397 29 C 6.702843 6.807451 7.547360 4.189845 5.436862 30 C 7.280781 7.648989 8.333645 4.870295 5.640963 31 C 6.694923 7.364025 7.918805 4.649612 4.885098 32 C 5.354213 6.155801 6.603569 3.663896 3.706357 33 H 5.150820 6.229014 6.528262 4.007196 3.436430 34 H 7.429047 8.232946 8.746970 5.532081 5.457277 35 H 8.354018 8.683952 9.409072 5.860698 6.630566 36 H 7.443679 7.331526 8.143069 4.836115 6.321616 37 H 5.163987 4.971869 5.687770 2.972696 4.683300 16 17 18 19 20 16 C 0.000000 17 C 1.394771 0.000000 18 C 2.420821 1.396689 0.000000 19 C 2.790331 2.413989 1.395685 0.000000 20 C 2.413824 2.785864 2.418167 1.395626 0.000000 21 H 3.399380 3.873105 3.402336 2.154363 1.087255 22 H 3.877126 3.401368 2.157361 1.086818 2.152743 23 H 3.405780 2.158231 1.086826 2.157293 3.403973 24 H 2.151536 1.087010 2.156824 3.400375 3.872834 25 H 1.085124 2.158513 3.406594 3.875293 3.394206 26 H 3.059049 4.191049 4.870044 4.648217 3.662270 27 C 4.407670 5.437912 5.640846 4.883790 3.704601 28 C 5.571821 6.647722 6.771223 5.853435 4.596438 29 C 6.648019 7.582828 7.503616 6.458607 5.332241 30 C 6.772744 7.505016 7.268133 6.229563 5.328210 31 C 5.856160 6.461433 6.231134 5.330030 4.582118 32 C 4.599542 5.335354 5.330103 4.582580 3.704215 33 H 4.050888 4.624751 4.667463 4.144731 3.497884 34 H 6.302771 6.705339 6.346096 5.507359 5.014814 35 H 7.769165 8.422807 8.076287 6.990373 6.190923 36 H 7.576747 8.547985 8.453223 7.353464 6.199300 37 H 5.830945 7.027090 7.270935 6.391679 5.047117 21 22 23 24 25 21 H 0.000000 22 H 2.476410 0.000000 23 H 4.300702 2.488296 0.000000 24 H 4.960059 4.301822 2.486980 0.000000 25 H 4.291321 4.962042 4.305505 2.484049 0.000000 26 H 4.004677 5.530023 5.860311 4.838045 2.975321 27 C 3.433200 5.455208 6.630384 6.323240 4.684875 28 C 4.046236 6.299229 7.767593 7.577097 5.831450 29 C 4.619804 6.701413 8.421318 8.548691 7.027903 30 C 4.663611 6.343273 8.076203 8.455329 7.272787 31 C 4.142327 5.506162 6.991872 7.356922 6.394477 32 C 3.496065 5.014224 6.192687 6.202941 5.050204 33 H 3.594389 4.658045 5.468614 5.405924 4.519050 34 H 4.656735 5.557639 6.971826 7.549187 6.908032 35 H 5.464968 6.969006 8.816522 9.378278 8.313895 36 H 5.400598 7.544624 9.376065 9.529710 7.931628 37 H 4.514810 6.904590 8.312003 7.931402 5.959073 26 27 28 29 30 26 H 0.000000 27 C 2.148027 0.000000 28 C 3.395503 1.400351 0.000000 29 C 4.550781 2.425307 1.394804 0.000000 30 C 4.804729 2.807100 2.420785 1.396651 0.000000 31 C 4.022291 2.428124 2.790186 2.413940 1.395726 32 C 2.641204 1.400098 2.413632 2.785801 2.418185 33 H 2.414226 2.155024 3.399175 3.873056 3.402386 34 H 4.706798 3.409597 3.876987 3.401321 2.157384 35 H 5.870915 3.893919 3.405796 2.158257 1.086824 36 H 5.499642 3.407336 2.151559 1.087016 2.156833 37 H 3.722897 2.148893 1.085144 2.158350 3.406443 31 32 33 34 35 31 C 0.000000 32 C 1.395591 0.000000 33 H 2.154369 1.087270 0.000000 34 H 1.086825 2.152725 2.476437 0.000000 35 H 2.157312 3.403968 4.300728 2.488284 0.000000 36 H 3.400377 3.872775 4.960014 4.301840 2.487098 37 H 3.875159 3.394130 4.291255 4.961911 4.305371 36 37 36 H 0.000000 37 H 2.483754 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.544198 -0.556490 -0.564118 2 6 0 -0.538962 -0.569146 0.549741 3 8 0 -1.035074 -1.901489 0.452246 4 6 0 0.027461 -2.750488 0.001657 5 8 0 1.062667 -1.881338 -0.478464 6 6 0 0.591467 -3.565785 1.162828 7 1 0 -0.166036 -4.256658 1.546048 8 1 0 1.461398 -4.142960 0.833497 9 1 0 0.901719 -2.900225 1.973870 10 6 0 -0.507588 -3.619439 -1.133149 11 1 0 -0.843362 -2.988755 -1.961593 12 1 0 0.275131 -4.291763 -1.497927 13 1 0 -1.354550 -4.219475 -0.785309 14 1 0 -0.039003 -0.414646 1.518451 15 6 0 -1.652126 0.435822 0.382987 16 6 0 -2.756896 0.162140 -0.432898 17 6 0 -3.753668 1.120606 -0.615033 18 6 0 -3.656417 2.365377 0.010929 19 6 0 -2.558694 2.644175 0.826534 20 6 0 -1.565155 1.682274 1.014683 21 1 0 -0.714756 1.900470 1.656039 22 1 0 -2.478035 3.607228 1.323723 23 1 0 -4.434809 3.110484 -0.130890 24 1 0 -4.610656 0.893462 -1.243976 25 1 0 -2.837555 -0.812519 -0.903034 26 1 0 0.041629 -0.402787 -1.531488 27 6 0 1.640047 0.466415 -0.389749 28 6 0 2.748108 0.206898 0.426238 29 6 0 3.728425 1.180901 0.615389 30 6 0 3.611437 2.427196 -0.004044 31 6 0 2.510428 2.691981 -0.819960 32 6 0 1.533414 1.714671 -1.014857 33 1 0 0.680462 1.922028 -1.656443 34 1 0 2.414505 3.656191 -1.312185 35 1 0 4.377155 3.184365 0.142787 36 1 0 4.588170 0.964540 1.244380 37 1 0 2.844970 -0.769015 0.890725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4139206 0.3573709 0.2139007 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.1956473614 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000116 -0.000643 0.003397 Ang= 0.40 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) = -809.099277413 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.000010463 -0.000060085 0.000040902 2 6 -0.000018474 0.000016353 -0.000069554 3 8 -0.000010483 0.000066371 0.000105715 4 6 0.000010060 -0.000025070 -0.000109710 5 8 0.000007670 0.000074939 0.000048661 6 6 0.000006383 0.000002091 -0.000004920 7 1 -0.000000031 0.000005210 -0.000001879 8 1 0.000005936 -0.000001804 -0.000005520 9 1 -0.000004174 -0.000011055 0.000002800 10 6 -0.000004148 -0.000018674 -0.000007237 11 1 0.000002804 -0.000003423 -0.000009192 12 1 0.000011557 -0.000005937 -0.000005749 13 1 -0.000008091 0.000004735 0.000007228 14 1 0.000003887 -0.000023366 0.000024736 15 6 -0.000043254 0.000020776 0.000006376 16 6 0.000009435 -0.000023068 -0.000015550 17 6 0.000002425 -0.000007273 0.000000881 18 6 0.000010299 -0.000011995 -0.000002391 19 6 -0.000002373 0.000023216 -0.000012610 20 6 -0.000001715 -0.000027433 0.000002388 21 1 -0.000001040 0.000005288 -0.000034499 22 1 -0.000001481 -0.000001579 0.000002767 23 1 -0.000002949 0.000001126 0.000005634 24 1 0.000001193 -0.000002564 -0.000004452 25 1 0.000004883 -0.000005648 0.000008746 26 1 0.000017862 0.000001079 -0.000007998 27 6 0.000008309 -0.000043280 0.000005927 28 6 -0.000033719 0.000060542 -0.000001262 29 6 0.000039544 0.000002655 0.000007605 30 6 -0.000015242 -0.000025837 -0.000007118 31 6 -0.000015335 0.000010868 -0.000002837 32 6 0.000009873 0.000003601 0.000032249 33 1 0.000003259 0.000000509 0.000009423 34 1 -0.000000566 0.000000711 -0.000004336 35 1 -0.000004649 0.000002415 0.000001569 36 1 -0.000006930 0.000001579 0.000004558 37 1 0.000008815 -0.000005972 -0.000011349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109710 RMS 0.000024720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084810 RMS 0.000018387 Search for a local minimum. Step number 10 out of a maximum of 216 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 5 6 7 8 9 10 DE= -1.01D-05 DEPred=-8.55D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 3.5305D+00 1.6816D-01 Trust test= 1.19D+00 RLast= 5.61D-02 DXMaxT set to 2.10D+00 ITU= 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00272 0.00290 0.00472 0.00872 Eigenvalues --- 0.01181 0.01892 0.01978 0.02735 0.02784 Eigenvalues --- 0.02828 0.02830 0.02835 0.02845 0.02848 Eigenvalues --- 0.02850 0.02856 0.02860 0.02861 0.02864 Eigenvalues --- 0.02865 0.02867 0.02869 0.02872 0.04683 Eigenvalues --- 0.04878 0.05031 0.05568 0.05587 0.05603 Eigenvalues --- 0.05622 0.05818 0.06001 0.07633 0.08709 Eigenvalues --- 0.09004 0.09342 0.13677 0.15115 0.15743 Eigenvalues --- 0.15896 0.15931 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16017 0.16045 0.16074 Eigenvalues --- 0.16356 0.19504 0.20506 0.21978 0.21994 Eigenvalues --- 0.21998 0.22007 0.23454 0.23498 0.24886 Eigenvalues --- 0.24989 0.27808 0.28593 0.28784 0.30910 Eigenvalues --- 0.31826 0.31883 0.32128 0.32147 0.32173 Eigenvalues --- 0.32188 0.32218 0.32250 0.32582 0.33168 Eigenvalues --- 0.33218 0.33236 0.33271 0.33275 0.33297 Eigenvalues --- 0.33306 0.33325 0.33356 0.34119 0.37593 Eigenvalues --- 0.39296 0.40669 0.42489 0.50358 0.50423 Eigenvalues --- 0.50607 0.50857 0.53704 0.56005 0.56450 Eigenvalues --- 0.56495 0.56685 0.56833 0.56982 0.58949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.81324110D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52734 -0.57422 -0.03238 0.06236 0.01689 Iteration 1 RMS(Cart)= 0.00604027 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93612 -0.00008 0.00019 -0.00023 -0.00004 2.93609 R2 2.69335 0.00002 0.00002 0.00009 0.00010 2.69345 R3 2.08042 0.00000 0.00005 -0.00003 0.00002 2.08044 R4 2.85194 -0.00001 -0.00011 0.00005 -0.00007 2.85187 R5 2.69296 0.00003 -0.00012 0.00005 -0.00007 2.69289 R6 2.08061 -0.00001 0.00000 -0.00002 -0.00002 2.08059 R7 2.85148 0.00001 0.00016 -0.00002 0.00014 2.85163 R8 2.70753 0.00007 0.00019 0.00024 0.00043 2.70796 R9 2.71068 -0.00003 -0.00015 -0.00020 -0.00035 2.71033 R10 2.88524 -0.00001 -0.00008 -0.00001 -0.00008 2.88516 R11 2.88401 0.00002 0.00003 0.00012 0.00014 2.88415 R12 2.06834 0.00000 0.00001 -0.00003 -0.00001 2.06833 R13 2.06868 0.00001 0.00002 0.00001 0.00003 2.06871 R14 2.06752 0.00000 0.00001 -0.00001 0.00000 2.06751 R15 2.06735 0.00001 0.00002 0.00001 0.00002 2.06738 R16 2.06813 0.00001 0.00003 0.00001 0.00004 2.06817 R17 2.06869 0.00000 0.00002 -0.00001 0.00001 2.06870 R18 2.64635 0.00004 -0.00003 -0.00006 -0.00009 2.64626 R19 2.64578 -0.00002 0.00017 0.00003 0.00019 2.64597 R20 2.63573 0.00001 0.00013 0.00004 0.00017 2.63590 R21 2.05059 0.00000 -0.00009 0.00007 -0.00002 2.05057 R22 2.63936 0.00000 -0.00006 -0.00005 -0.00011 2.63925 R23 2.05415 0.00000 0.00002 -0.00001 0.00002 2.05417 R24 2.63746 0.00002 0.00012 0.00004 0.00016 2.63762 R25 2.05380 0.00000 0.00003 -0.00001 0.00002 2.05382 R26 2.63735 -0.00001 -0.00006 -0.00008 -0.00014 2.63721 R27 2.05379 0.00000 0.00002 0.00001 0.00002 2.05381 R28 2.05461 0.00001 0.00004 -0.00003 0.00001 2.05463 R29 2.64628 0.00005 0.00008 0.00002 0.00009 2.64637 R30 2.64580 -0.00001 0.00008 -0.00003 0.00005 2.64585 R31 2.63580 -0.00002 0.00004 -0.00002 0.00002 2.63581 R32 2.05062 0.00000 0.00002 -0.00002 -0.00001 2.05062 R33 2.63929 0.00003 0.00002 0.00001 0.00003 2.63932 R34 2.05416 0.00000 0.00002 -0.00001 0.00001 2.05417 R35 2.63754 -0.00001 0.00006 -0.00004 0.00002 2.63756 R36 2.05380 0.00000 0.00002 0.00000 0.00002 2.05382 R37 2.63729 0.00002 0.00001 0.00000 0.00001 2.63729 R38 2.05380 0.00000 0.00001 -0.00001 0.00001 2.05381 R39 2.05464 0.00000 0.00004 -0.00004 0.00000 2.05464 A1 1.77516 0.00003 0.00000 -0.00006 -0.00006 1.77510 A2 1.88896 0.00001 -0.00014 0.00000 -0.00014 1.88883 A3 2.01407 -0.00008 0.00000 -0.00001 -0.00001 2.01406 A4 1.92692 -0.00001 0.00005 -0.00009 -0.00004 1.92688 A5 1.93794 0.00002 -0.00008 0.00008 0.00000 1.93794 A6 1.91598 0.00003 0.00016 0.00006 0.00022 1.91620 A7 1.77345 0.00000 0.00015 0.00012 0.00027 1.77372 A8 1.88919 0.00002 0.00010 0.00000 0.00010 1.88929 A9 2.01489 -0.00007 -0.00049 -0.00010 -0.00059 2.01430 A10 1.92781 0.00000 -0.00024 0.00014 -0.00011 1.92770 A11 1.93724 0.00004 0.00043 -0.00015 0.00028 1.93752 A12 1.91640 0.00001 0.00005 0.00001 0.00006 1.91645 A13 1.89373 -0.00002 0.00013 0.00036 0.00049 1.89422 A14 1.85607 0.00000 0.00016 -0.00013 0.00002 1.85609 A15 1.92964 0.00000 -0.00011 -0.00005 -0.00016 1.92949 A16 1.88729 -0.00001 -0.00009 0.00000 -0.00009 1.88720 A17 1.88759 -0.00002 -0.00009 -0.00004 -0.00013 1.88746 A18 1.92743 0.00001 0.00011 0.00016 0.00027 1.92771 A19 1.97249 0.00001 0.00003 0.00005 0.00008 1.97257 A20 1.89739 -0.00002 -0.00020 -0.00010 -0.00030 1.89709 A21 1.92589 0.00001 0.00005 -0.00002 0.00003 1.92592 A22 1.92442 0.00000 -0.00005 0.00005 -0.00001 1.92442 A23 1.92164 -0.00002 -0.00009 -0.00005 -0.00014 1.92150 A24 1.89918 0.00000 0.00001 -0.00002 -0.00001 1.89917 A25 1.89726 0.00000 0.00002 0.00001 0.00003 1.89729 A26 1.89484 0.00001 0.00008 0.00002 0.00010 1.89494 A27 1.92031 0.00001 0.00002 0.00009 0.00011 1.92043 A28 1.92504 0.00002 0.00002 0.00015 0.00017 1.92521 A29 1.92524 -0.00002 -0.00006 -0.00012 -0.00019 1.92505 A30 1.89786 -0.00001 0.00001 -0.00005 -0.00004 1.89782 A31 1.89562 0.00000 0.00002 -0.00006 -0.00004 1.89559 A32 1.89919 0.00000 0.00000 -0.00001 -0.00001 1.89917 A33 2.11321 0.00002 0.00007 0.00012 0.00019 2.11341 A34 2.09121 -0.00003 -0.00008 -0.00012 -0.00019 2.09102 A35 2.07814 0.00000 -0.00001 0.00001 -0.00001 2.07813 A36 2.10084 -0.00001 0.00000 -0.00002 -0.00002 2.10082 A37 2.07899 0.00001 -0.00007 0.00008 0.00001 2.07900 A38 2.10311 -0.00001 0.00007 -0.00005 0.00001 2.10313 A39 2.09920 0.00000 0.00001 0.00002 0.00003 2.09923 A40 2.08907 0.00000 -0.00002 -0.00005 -0.00007 2.08900 A41 2.09491 0.00000 0.00001 0.00003 0.00004 2.09495 A42 2.08828 0.00000 -0.00001 -0.00001 -0.00003 2.08825 A43 2.09747 0.00000 0.00005 0.00005 0.00010 2.09756 A44 2.09741 -0.00001 -0.00003 -0.00004 -0.00007 2.09734 A45 2.09557 0.00000 0.00002 0.00000 0.00002 2.09560 A46 2.09753 0.00000 -0.00005 -0.00001 -0.00006 2.09747 A47 2.09005 0.00000 0.00002 0.00001 0.00004 2.09008 A48 2.10429 0.00001 -0.00001 0.00001 0.00000 2.10429 A49 2.08678 -0.00002 -0.00011 -0.00003 -0.00014 2.08665 A50 2.09211 0.00001 0.00012 0.00002 0.00014 2.09225 A51 2.11329 0.00002 0.00005 0.00004 0.00009 2.11339 A52 2.09139 -0.00002 -0.00008 -0.00001 -0.00009 2.09130 A53 2.07790 0.00000 0.00001 -0.00003 -0.00002 2.07788 A54 2.10104 -0.00001 -0.00002 -0.00001 -0.00003 2.10101 A55 2.07913 0.00000 0.00001 -0.00003 -0.00002 2.07910 A56 2.10277 0.00001 0.00001 0.00004 0.00005 2.10281 A57 2.09915 0.00000 0.00000 0.00003 0.00003 2.09918 A58 2.08905 0.00000 -0.00001 0.00001 0.00000 2.08905 A59 2.09497 -0.00001 0.00001 -0.00004 -0.00002 2.09495 A60 2.08821 0.00000 0.00003 -0.00002 0.00001 2.08822 A61 2.09757 0.00000 -0.00001 0.00001 0.00001 2.09758 A62 2.09738 0.00000 -0.00003 0.00001 -0.00002 2.09737 A63 2.09559 0.00000 -0.00002 0.00000 -0.00002 2.09557 A64 2.09750 0.00000 -0.00001 -0.00001 -0.00003 2.09748 A65 2.09006 0.00000 0.00003 0.00001 0.00005 2.09011 A66 2.10443 0.00000 0.00001 0.00003 0.00004 2.10447 A67 2.08660 -0.00001 -0.00008 -0.00004 -0.00012 2.08649 A68 2.09215 0.00000 0.00007 0.00001 0.00008 2.09223 D1 -0.62263 -0.00001 0.00022 0.00018 0.00040 -0.62223 D2 1.40754 0.00000 0.00006 0.00039 0.00045 1.40799 D3 -2.72030 -0.00003 -0.00015 0.00033 0.00018 -2.72012 D4 1.40726 0.00000 0.00022 0.00005 0.00027 1.40753 D5 -2.84576 0.00001 0.00006 0.00026 0.00032 -2.84544 D6 -0.69041 -0.00002 -0.00015 0.00020 0.00005 -0.69036 D7 -2.72188 -0.00001 0.00033 0.00012 0.00045 -2.72143 D8 -0.69171 0.00000 0.00016 0.00033 0.00050 -0.69122 D9 1.46364 -0.00003 -0.00005 0.00027 0.00023 1.46387 D10 0.50177 0.00003 0.00090 0.00155 0.00244 0.50422 D11 -1.50022 0.00000 0.00104 0.00161 0.00265 -1.49757 D12 2.65373 -0.00004 0.00086 0.00154 0.00240 2.65613 D13 1.45544 0.00002 0.00151 0.00050 0.00201 1.45745 D14 -1.64860 0.00003 0.00213 0.00046 0.00259 -1.64601 D15 -0.55243 0.00002 0.00157 0.00053 0.00210 -0.55033 D16 2.62672 0.00003 0.00219 0.00049 0.00268 2.62940 D17 -2.68803 0.00000 0.00146 0.00055 0.00200 -2.68602 D18 0.49112 0.00001 0.00207 0.00051 0.00258 0.49371 D19 0.52993 -0.00003 -0.00136 -0.00174 -0.00310 0.52684 D20 -1.47181 -0.00005 -0.00145 -0.00185 -0.00330 -1.47511 D21 2.68149 -0.00008 -0.00164 -0.00185 -0.00349 2.67800 D22 1.45691 0.00001 0.00736 0.00008 0.00744 1.46435 D23 -1.64651 0.00003 0.00793 -0.00024 0.00769 -1.63882 D24 -0.54880 0.00002 0.00718 0.00009 0.00728 -0.54153 D25 2.63097 0.00004 0.00776 -0.00023 0.00753 2.63849 D26 -2.68533 -0.00001 0.00717 0.00001 0.00718 -2.67814 D27 0.49444 0.00001 0.00775 -0.00031 0.00744 0.50188 D28 -0.23882 0.00004 0.00192 0.00273 0.00465 -0.23418 D29 1.80629 0.00002 0.00185 0.00258 0.00443 1.81071 D30 -2.30901 0.00003 0.00175 0.00261 0.00436 -2.30465 D31 -0.19310 -0.00002 -0.00176 -0.00261 -0.00437 -0.19747 D32 -2.26602 -0.00002 -0.00167 -0.00246 -0.00413 -2.27016 D33 1.85051 -0.00003 -0.00172 -0.00261 -0.00433 1.84618 D34 1.13393 0.00000 0.00011 -0.00026 -0.00015 1.13378 D35 -3.05076 0.00000 0.00011 -0.00026 -0.00015 -3.05091 D36 -0.96038 0.00000 0.00011 -0.00023 -0.00012 -0.96050 D37 -3.12367 -0.00001 0.00019 -0.00047 -0.00028 -3.12395 D38 -1.02518 -0.00001 0.00019 -0.00047 -0.00028 -1.02546 D39 1.06520 0.00000 0.00020 -0.00045 -0.00025 1.06495 D40 -0.98429 0.00000 0.00028 -0.00026 0.00002 -0.98426 D41 1.11420 0.00000 0.00029 -0.00026 0.00003 1.11423 D42 -3.07860 0.00001 0.00029 -0.00023 0.00006 -3.07855 D43 1.05852 0.00000 0.00054 0.00039 0.00093 1.05945 D44 -3.13099 0.00000 0.00058 0.00048 0.00106 -3.12994 D45 -1.03251 0.00000 0.00054 0.00048 0.00102 -1.03149 D46 -0.96568 0.00000 0.00034 0.00047 0.00081 -0.96488 D47 1.12799 0.00000 0.00038 0.00055 0.00093 1.12892 D48 -3.05671 0.00000 0.00034 0.00056 0.00090 -3.05581 D49 -3.08269 0.00000 0.00036 0.00036 0.00072 -3.08197 D50 -0.98901 0.00001 0.00039 0.00045 0.00084 -0.98817 D51 1.10947 0.00001 0.00036 0.00045 0.00081 1.11028 D52 -3.10079 0.00001 0.00018 -0.00023 -0.00005 -3.10084 D53 0.06431 0.00001 0.00026 -0.00036 -0.00010 0.06421 D54 0.00291 -0.00001 -0.00039 0.00009 -0.00031 0.00260 D55 -3.11518 0.00000 -0.00031 -0.00005 -0.00035 -3.11553 D56 3.09495 -0.00001 -0.00018 0.00024 0.00006 3.09500 D57 -0.04562 0.00001 -0.00007 0.00039 0.00033 -0.04530 D58 -0.00924 0.00001 0.00038 -0.00008 0.00030 -0.00894 D59 3.13338 0.00002 0.00049 0.00008 0.00057 3.13395 D60 0.00450 0.00000 0.00013 -0.00007 0.00006 0.00457 D61 -3.13257 0.00000 0.00020 -0.00011 0.00009 -3.13249 D62 3.12226 0.00000 0.00004 0.00007 0.00011 3.12237 D63 -0.01481 0.00000 0.00011 0.00003 0.00014 -0.01468 D64 -0.00564 0.00000 0.00016 0.00004 0.00020 -0.00544 D65 -3.13995 0.00000 0.00003 0.00009 0.00012 -3.13983 D66 3.13143 0.00000 0.00009 0.00008 0.00017 3.13159 D67 -0.00289 0.00000 -0.00004 0.00013 0.00009 -0.00279 D68 -0.00066 0.00000 -0.00018 -0.00003 -0.00020 -0.00087 D69 -3.13360 -0.00001 -0.00021 0.00000 -0.00021 -3.13382 D70 3.13365 0.00000 -0.00005 -0.00008 -0.00013 3.13352 D71 0.00071 0.00000 -0.00009 -0.00005 -0.00014 0.00057 D72 0.00816 0.00000 -0.00009 0.00005 -0.00005 0.00812 D73 -3.13446 -0.00001 -0.00021 -0.00011 -0.00032 -3.13477 D74 3.14114 0.00000 -0.00005 0.00002 -0.00003 3.14111 D75 -0.00148 -0.00001 -0.00017 -0.00014 -0.00031 -0.00178 D76 -3.10102 0.00001 0.00034 -0.00001 0.00033 -3.10069 D77 0.06461 0.00001 0.00056 -0.00005 0.00051 0.06512 D78 0.00330 0.00000 -0.00027 0.00002 -0.00025 0.00305 D79 -3.11426 0.00000 -0.00005 -0.00001 -0.00006 -3.11432 D80 3.09536 -0.00001 -0.00038 0.00006 -0.00032 3.09504 D81 -0.04522 0.00000 -0.00014 0.00008 -0.00006 -0.04528 D82 -0.00943 0.00000 0.00022 0.00002 0.00024 -0.00919 D83 3.13317 0.00001 0.00046 0.00004 0.00050 3.13367 D84 0.00410 0.00000 0.00017 -0.00005 0.00012 0.00422 D85 -3.13256 0.00000 0.00011 -0.00012 0.00000 -3.13257 D86 3.12133 0.00000 -0.00004 -0.00002 -0.00006 3.12127 D87 -0.01533 -0.00001 -0.00010 -0.00009 -0.00019 -0.01552 D88 -0.00543 0.00000 -0.00003 0.00004 0.00001 -0.00542 D89 -3.13948 0.00000 -0.00006 0.00001 -0.00005 -3.13953 D90 3.13122 0.00000 0.00003 0.00010 0.00014 3.13136 D91 -0.00283 0.00000 0.00000 0.00008 0.00008 -0.00276 D92 -0.00068 0.00000 -0.00002 0.00000 -0.00002 -0.00069 D93 -3.13355 0.00000 -0.00011 0.00006 -0.00006 -3.13360 D94 3.13338 0.00000 0.00001 0.00003 0.00005 3.13342 D95 0.00051 0.00000 -0.00008 0.00009 0.00000 0.00051 D96 0.00817 0.00000 -0.00008 -0.00003 -0.00011 0.00806 D97 -3.13443 -0.00001 -0.00032 -0.00006 -0.00037 -3.13481 D98 3.14108 0.00000 0.00001 -0.00009 -0.00007 3.14101 D99 -0.00153 0.00000 -0.00022 -0.00011 -0.00033 -0.00186 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.032528 0.001800 NO RMS Displacement 0.006040 0.001200 NO Predicted change in Energy=-1.252060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104217 0.019538 0.035972 2 6 0 -0.045494 0.003493 1.588491 3 8 0 1.358864 0.060755 1.823374 4 6 0 1.971321 0.783632 0.748288 5 8 0 0.982345 0.884124 -0.285582 6 6 0 2.338880 2.196990 1.193613 7 1 0 3.107187 2.162908 1.972397 8 1 0 2.721074 2.774289 0.345643 9 1 0 1.456893 2.706593 1.592882 10 6 0 3.173519 -0.019851 0.259925 11 1 0 2.847469 -0.999195 -0.102612 12 1 0 3.676580 0.507599 -0.556469 13 1 0 3.887269 -0.169475 1.076359 14 1 0 -0.535417 0.916211 1.961484 15 6 0 -0.655196 -1.209647 2.247039 16 6 0 0.077380 -2.392918 2.402449 17 6 0 -0.516371 -3.520594 2.969403 18 6 0 -1.849871 -3.481656 3.382733 19 6 0 -2.585457 -2.305100 3.231727 20 6 0 -1.989077 -1.174652 2.671385 21 1 0 -2.563100 -0.257884 2.561064 22 1 0 -3.621601 -2.263050 3.557053 23 1 0 -2.310473 -4.360717 3.825799 24 1 0 0.065031 -4.430759 3.092618 25 1 0 1.118229 -2.413601 2.096380 26 1 0 0.096559 -1.000362 -0.326683 27 6 0 -1.395134 0.528065 -0.557700 28 6 0 -1.624317 1.899706 -0.722601 29 6 0 -2.841902 2.355721 -1.227615 30 6 0 -3.846831 1.447907 -1.569187 31 6 0 -3.624570 0.079349 -1.408764 32 6 0 -2.403527 -0.377017 -0.910295 33 1 0 -2.231404 -1.444096 -0.792539 34 1 0 -4.397822 -0.635047 -1.678796 35 1 0 -4.794297 1.804772 -1.964366 36 1 0 -3.004766 3.422416 -1.358969 37 1 0 -0.834337 2.600822 -0.473805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553711 0.000000 3 O 2.310218 1.425016 0.000000 4 C 2.323594 2.319936 1.432991 0.000000 5 O 1.425315 2.311734 2.295081 1.434245 0.000000 6 C 3.471332 3.263832 2.433213 1.526759 2.398296 7 H 4.319362 3.840555 2.738228 2.165881 3.353910 8 H 3.958133 4.108026 3.376769 2.164940 2.644683 9 H 3.475816 3.092562 2.657667 2.162349 2.659928 10 C 3.285614 3.482481 2.396631 1.526226 2.432281 11 H 3.125615 3.497777 2.654968 2.161050 2.656888 12 H 3.857929 4.325368 3.351885 2.164831 2.733871 13 H 4.129175 3.969738 2.646482 2.164925 3.376912 14 H 2.167383 1.101001 2.083069 2.788038 2.711814 15 C 2.589071 1.509017 2.418647 3.621879 3.671456 16 C 3.384248 2.533853 2.828081 4.051386 4.333991 17 C 4.615997 3.814162 4.201899 5.445028 5.678258 18 C 5.148444 4.315245 5.027550 6.303530 6.366947 19 C 4.666192 3.805423 4.810240 6.039203 5.939009 20 C 3.453142 2.517578 3.667978 4.818499 4.670285 21 H 3.535414 2.711559 4.003438 4.993183 4.688043 22 H 5.475419 4.669153 5.762876 6.960762 6.772508 23 H 6.198144 5.402037 6.084666 7.366761 7.433334 24 H 5.401562 4.683717 4.843417 6.026583 6.364093 25 H 3.414648 2.730302 2.500976 3.573153 4.070282 26 H 1.100920 2.166977 2.709635 2.802307 2.082688 27 C 1.509143 2.588984 3.670476 3.619936 2.419345 28 C 2.534003 3.380747 4.331639 4.041998 2.831445 29 C 3.814358 4.613386 5.676428 5.435326 4.204508 30 C 4.315545 5.148535 6.366546 6.297843 5.028561 31 C 3.805749 4.668948 5.939838 6.038450 4.809664 32 C 2.517838 3.456738 4.671207 4.820508 3.666725 33 H 2.711749 3.541612 4.690160 4.999982 4.000725 34 H 4.669471 5.479567 6.774125 6.961994 5.761521 35 H 5.402339 6.198268 7.433031 7.360353 6.085680 36 H 4.683869 5.397577 6.361551 6.013746 4.846869 37 H 2.730564 3.409026 4.066829 3.559130 2.506555 6 7 8 9 10 6 C 0.000000 7 H 1.094514 0.000000 8 H 1.094715 1.780224 0.000000 9 H 1.094080 1.778509 1.777172 0.000000 10 C 2.546131 2.775140 2.831833 3.486700 0.000000 11 H 3.486324 3.791043 3.802116 4.305956 1.094009 12 H 2.776017 3.075617 2.620054 3.792400 1.094429 13 H 2.830444 2.617522 3.249569 3.800695 1.094710 14 H 3.239074 3.850057 4.082662 2.703818 4.186612 15 C 4.656111 5.060147 5.557540 4.497308 4.474740 16 C 5.257653 5.488190 6.157889 5.344480 4.450610 17 C 6.632997 6.813692 7.549220 6.675810 5.762965 18 C 7.388159 7.643466 8.321916 7.241041 6.853500 19 C 6.976519 7.345422 7.892335 6.644056 6.871665 20 C 5.681812 6.131868 6.571813 5.301126 5.813871 21 H 5.650285 6.193458 6.482642 5.087813 6.185523 22 H 7.810578 8.208339 8.713063 7.372002 7.878874 23 H 8.458629 8.680082 9.398737 8.314195 7.850652 24 H 7.259729 7.347521 8.155560 7.424842 6.094502 25 H 4.854125 4.991570 5.705120 5.156025 3.650592 26 H 4.190746 4.935172 4.646298 4.390529 3.282254 27 C 4.449187 5.417102 4.775428 4.183903 4.673469 28 C 4.412163 5.451552 4.559436 3.937814 5.260160 29 C 5.720843 6.757878 5.796295 5.153441 6.636370 30 C 6.815952 7.836607 6.968732 6.301782 7.401707 31 C 6.842478 7.816011 7.113919 6.460151 7.000598 32 C 5.791577 6.717820 6.145701 5.538717 5.709678 33 H 6.171694 7.011128 6.604337 6.043342 5.687649 34 H 7.852026 8.802552 8.148657 7.493205 7.839790 35 H 7.810818 8.835147 7.921925 7.248770 8.471294 36 H 6.047470 7.073919 6.009243 5.397427 7.255427 37 H 3.607308 4.659537 3.652743 3.087413 4.844502 11 12 13 14 15 11 H 0.000000 12 H 1.778719 0.000000 13 H 1.777524 1.780154 0.000000 14 H 4.401498 4.924223 4.639214 0.000000 15 C 4.223010 5.438095 4.804835 2.148293 0.000000 16 C 3.986375 5.488391 4.606242 3.394158 1.400340 17 C 5.206741 6.799924 5.848561 4.549891 2.425193 18 C 6.354151 7.872301 7.014604 4.805098 2.806968 19 C 6.506911 7.840588 7.148615 4.024057 2.428073 20 C 5.578352 6.734143 6.171379 2.643633 1.400190 21 H 6.076097 7.017020 6.619623 2.418572 2.155124 22 H 7.539187 8.823889 8.180466 4.709360 3.409597 23 H 7.303192 8.874096 7.971069 5.871326 3.893798 24 H 5.452255 7.123658 6.069048 5.498190 3.407241 25 H 3.134706 4.702784 3.707307 3.720268 2.148777 26 H 2.760020 3.891439 4.126545 3.050959 2.689420 27 C 4.532030 5.071755 5.573194 2.689992 3.381377 28 C 5.365154 5.483162 6.155919 3.058967 4.407498 29 C 6.700002 6.808568 7.547625 4.190753 5.437532 30 C 7.276867 7.649280 8.332534 4.869681 5.640275 31 C 6.690035 7.363192 7.916152 4.647771 4.882989 32 C 5.349057 6.154303 6.600302 3.661883 3.703875 33 H 5.144792 6.226486 6.523465 4.004006 3.431972 34 H 7.423692 8.231721 8.743590 5.529576 5.454319 35 H 8.350146 8.684503 9.408148 5.860025 6.629842 36 H 7.441621 7.333522 8.144485 4.837784 6.322956 37 H 5.162712 4.973610 5.689562 2.976222 4.685591 16 17 18 19 20 16 C 0.000000 17 C 1.394859 0.000000 18 C 2.420868 1.396631 0.000000 19 C 2.790362 2.413992 1.395769 0.000000 20 C 2.413865 2.785879 2.418193 1.395553 0.000000 21 H 3.399362 3.873127 3.402431 2.154387 1.087261 22 H 3.877169 3.401353 2.157409 1.086830 2.152708 23 H 3.405877 2.158245 1.086835 2.157335 3.403965 24 H 2.151576 1.087019 2.156806 3.400421 3.872858 25 H 1.085115 2.158593 3.406621 3.875317 3.394257 26 H 3.063942 4.194215 4.868796 4.643042 3.656318 27 C 4.411680 5.440985 5.640182 4.878879 3.698514 28 C 5.575692 6.651173 6.772274 5.851573 4.593895 29 C 6.652003 7.586445 7.504292 6.455599 5.328513 30 C 6.776818 7.508446 7.267045 6.222934 5.320856 31 C 5.860195 6.464429 6.228061 5.319729 4.571102 32 C 4.603589 5.338117 5.326857 4.572413 3.692753 33 H 4.054466 4.626596 4.661556 4.130545 3.482828 34 H 6.306672 6.708040 6.341475 5.494268 5.001730 35 H 7.773218 8.426284 8.075112 6.983510 6.183560 36 H 7.580633 8.551743 8.454805 7.352194 6.197452 37 H 5.834510 7.030542 7.273289 6.392610 5.047757 21 22 23 24 25 21 H 0.000000 22 H 2.476512 0.000000 23 H 4.300769 2.488270 0.000000 24 H 4.960091 4.301851 2.487063 0.000000 25 H 4.291297 4.962079 4.305595 2.484078 0.000000 26 H 3.995515 5.522907 5.859087 4.843577 2.985346 27 C 3.421776 5.447813 6.629713 6.328257 4.691965 28 C 4.039674 6.295484 7.768633 7.581859 5.837195 29 C 4.611155 6.695821 8.421992 8.554004 7.034062 30 C 4.649372 6.332477 8.075047 8.461312 7.280072 31 C 4.123103 5.490553 6.988683 7.363197 6.402732 32 C 3.477066 4.999802 6.189436 6.208858 5.058709 33 H 3.572642 4.639211 5.462781 5.411858 4.528337 34 H 4.635177 5.537781 6.966937 7.555850 6.916794 35 H 5.450900 6.957619 8.815251 9.384455 8.321196 36 H 5.395029 7.541371 9.377688 9.534812 7.937104 37 H 4.513452 6.904629 8.314361 7.935450 5.963456 26 27 28 29 30 26 H 0.000000 27 C 2.148163 0.000000 28 C 3.395373 1.400399 0.000000 29 C 4.550772 2.425336 1.394812 0.000000 30 C 4.805014 2.807139 2.420826 1.396667 0.000000 31 C 4.022869 2.428176 2.790257 2.413971 1.395739 32 C 2.641892 1.400126 2.413683 2.785807 2.418183 33 H 2.415230 2.154975 3.399186 3.873062 3.402421 34 H 4.707561 3.409666 3.877063 3.401345 2.157384 35 H 5.871223 3.893970 3.405843 2.158285 1.086836 36 H 5.499527 3.407377 2.151569 1.087022 2.156838 37 H 3.722464 2.148919 1.085141 2.158383 3.406492 31 32 33 34 35 31 C 0.000000 32 C 1.395595 0.000000 33 H 2.154421 1.087268 0.000000 34 H 1.086829 2.152762 2.476566 0.000000 35 H 2.157323 3.403976 4.300784 2.488265 0.000000 36 H 3.400402 3.872788 4.960027 4.301849 2.487107 37 H 3.875226 3.394172 4.291241 4.961983 4.305433 36 37 36 H 0.000000 37 H 2.483806 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.542404 -0.558635 -0.562780 2 6 0 -0.540322 -0.567239 0.551514 3 8 0 -1.040860 -1.897983 0.455321 4 6 0 0.017256 -2.750810 0.000851 5 8 0 1.056359 -1.885280 -0.476831 6 6 0 0.578010 -3.572746 1.158853 7 1 0 -0.182672 -4.261012 1.540447 8 1 0 1.444737 -4.153264 0.826916 9 1 0 0.892223 -2.911316 1.971745 10 6 0 -0.523208 -3.613242 -1.136460 11 1 0 -0.855765 -2.978199 -1.962887 12 1 0 0.255390 -4.289042 -1.503685 13 1 0 -1.373470 -4.209376 -0.789951 14 1 0 -0.039595 -0.413669 1.519962 15 6 0 -1.649940 0.441630 0.383998 16 6 0 -2.760024 0.168002 -0.424577 17 6 0 -3.753427 1.129931 -0.607538 18 6 0 -3.647370 2.378023 0.010198 19 6 0 -2.544044 2.656912 0.818322 20 6 0 -1.553960 1.691733 1.007344 21 1 0 -0.699013 1.910039 1.642596 22 1 0 -2.456431 3.622722 1.308968 23 1 0 -4.423121 3.125800 -0.132104 24 1 0 -4.614639 0.902759 -1.230689 25 1 0 -2.847446 -0.809105 -0.888356 26 1 0 0.039814 -0.403668 -1.529947 27 6 0 1.641805 0.460524 -0.389158 28 6 0 2.750555 0.196611 0.424563 29 6 0 3.734043 1.167497 0.613330 30 6 0 3.619567 2.415055 -0.004061 31 6 0 2.517836 2.684277 -0.817569 32 6 0 1.537625 1.710097 -1.012109 33 1 0 0.683895 1.920922 -1.651522 34 1 0 2.423839 3.649523 -1.308142 35 1 0 4.387742 3.169797 0.142516 36 1 0 4.594255 0.947763 1.240521 37 1 0 2.845422 -0.780289 0.887377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140214 0.3575771 0.2138418 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2725866480 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000043 -0.000258 0.001827 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) = -809.099278637 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000076819 -0.000036720 0.000010404 2 6 -0.000017013 0.000002835 -0.000068539 3 8 -0.000009630 0.000079193 0.000086031 4 6 -0.000011270 -0.000030805 -0.000078429 5 8 -0.000034890 0.000042376 0.000047559 6 6 0.000006026 -0.000007036 -0.000001853 7 1 -0.000000920 -0.000000152 -0.000003062 8 1 0.000002390 -0.000006083 0.000002029 9 1 0.000000301 -0.000009492 -0.000003223 10 6 -0.000006912 -0.000008250 -0.000001096 11 1 0.000005193 0.000001372 -0.000004357 12 1 0.000005640 -0.000005695 -0.000001986 13 1 -0.000005307 0.000001919 0.000002421 14 1 0.000000914 -0.000018246 0.000017754 15 6 -0.000056445 0.000005482 0.000010512 16 6 -0.000000388 -0.000046950 0.000000697 17 6 0.000024059 0.000019072 -0.000013829 18 6 -0.000024511 0.000011312 0.000000284 19 6 0.000001574 -0.000028176 0.000003826 20 6 0.000053341 0.000014891 -0.000004335 21 1 -0.000001613 -0.000002927 0.000007828 22 1 0.000004031 0.000001972 0.000000608 23 1 0.000003599 0.000003136 0.000000546 24 1 -0.000003487 0.000000152 -0.000003739 25 1 -0.000003608 0.000000328 0.000008574 26 1 0.000000225 0.000007919 -0.000016834 27 6 -0.000032670 0.000002368 0.000003539 28 6 -0.000011177 0.000024745 -0.000022148 29 6 0.000026458 -0.000005122 0.000008606 30 6 -0.000009892 -0.000022800 -0.000005427 31 6 -0.000010744 0.000023581 0.000000698 32 6 0.000026869 -0.000004581 0.000021737 33 1 -0.000004422 0.000000063 -0.000011913 34 1 0.000004632 -0.000000641 -0.000000473 35 1 0.000003469 0.000001386 0.000004164 36 1 -0.000002971 -0.000002685 0.000002268 37 1 0.000002331 -0.000007742 0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086031 RMS 0.000022781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039002 RMS 0.000009704 Search for a local minimum. Step number 11 out of a maximum of 216 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 5 6 7 8 9 10 11 DE= -1.22D-06 DEPred=-1.25D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 3.5305D+00 6.9943D-02 Trust test= 9.78D-01 RLast= 2.33D-02 DXMaxT set to 2.10D+00 ITU= 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00260 0.00301 0.00504 0.00779 Eigenvalues --- 0.00978 0.01901 0.01993 0.02755 0.02799 Eigenvalues --- 0.02829 0.02833 0.02838 0.02847 0.02849 Eigenvalues --- 0.02854 0.02858 0.02859 0.02862 0.02864 Eigenvalues --- 0.02866 0.02867 0.02871 0.02893 0.04680 Eigenvalues --- 0.04877 0.05018 0.05568 0.05587 0.05604 Eigenvalues --- 0.05621 0.05836 0.05998 0.07622 0.08699 Eigenvalues --- 0.09051 0.09347 0.13678 0.15129 0.15729 Eigenvalues --- 0.15877 0.15929 0.15991 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16032 0.16050 0.16101 Eigenvalues --- 0.16380 0.19499 0.20510 0.21984 0.21997 Eigenvalues --- 0.21998 0.22007 0.23442 0.23510 0.24731 Eigenvalues --- 0.24972 0.27805 0.28582 0.28774 0.30962 Eigenvalues --- 0.31824 0.31887 0.32130 0.32148 0.32175 Eigenvalues --- 0.32190 0.32216 0.32257 0.32569 0.33170 Eigenvalues --- 0.33218 0.33237 0.33272 0.33275 0.33297 Eigenvalues --- 0.33308 0.33332 0.33367 0.34118 0.37619 Eigenvalues --- 0.39079 0.40974 0.42496 0.50352 0.50424 Eigenvalues --- 0.50609 0.50812 0.54103 0.55925 0.56449 Eigenvalues --- 0.56493 0.56691 0.56791 0.56925 0.59074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.51172771D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.01249 -1.13062 0.13406 -0.11416 0.09823 Iteration 1 RMS(Cart)= 0.00333862 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93609 -0.00001 -0.00025 0.00007 -0.00018 2.93591 R2 2.69345 -0.00003 0.00015 -0.00009 0.00006 2.69352 R3 2.08044 0.00000 -0.00001 0.00002 0.00001 2.08044 R4 2.85187 0.00001 0.00000 -0.00007 -0.00007 2.85180 R5 2.69289 0.00000 0.00023 -0.00008 0.00015 2.69304 R6 2.08059 -0.00001 -0.00004 -0.00001 -0.00006 2.08053 R7 2.85163 0.00002 0.00016 0.00002 0.00017 2.85180 R8 2.70796 0.00002 0.00031 0.00015 0.00046 2.70842 R9 2.71033 -0.00003 -0.00020 -0.00022 -0.00043 2.70990 R10 2.88516 -0.00002 -0.00005 -0.00015 -0.00020 2.88495 R11 2.88415 0.00001 0.00013 0.00002 0.00014 2.88429 R12 2.06833 0.00000 -0.00001 -0.00001 -0.00002 2.06832 R13 2.06871 0.00000 0.00001 -0.00001 0.00000 2.06872 R14 2.06751 -0.00001 0.00000 -0.00002 -0.00003 2.06749 R15 2.06738 0.00000 0.00001 0.00000 0.00002 2.06739 R16 2.06817 0.00000 0.00004 -0.00001 0.00003 2.06820 R17 2.06870 0.00000 0.00000 0.00001 0.00001 2.06871 R18 2.64626 0.00003 0.00006 -0.00009 -0.00004 2.64622 R19 2.64597 -0.00004 0.00007 -0.00001 0.00006 2.64603 R20 2.63590 -0.00002 0.00008 -0.00002 0.00007 2.63597 R21 2.05057 -0.00001 0.00001 -0.00002 0.00000 2.05057 R22 2.63925 0.00001 -0.00004 -0.00003 -0.00006 2.63919 R23 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R24 2.63762 -0.00002 0.00008 -0.00001 0.00007 2.63769 R25 2.05382 0.00000 0.00001 -0.00001 0.00000 2.05382 R26 2.63721 0.00001 -0.00009 0.00001 -0.00008 2.63714 R27 2.05381 0.00000 0.00001 -0.00001 0.00000 2.05381 R28 2.05463 0.00000 0.00002 -0.00001 0.00000 2.05463 R29 2.64637 0.00000 0.00015 -0.00007 0.00008 2.64645 R30 2.64585 -0.00002 -0.00001 -0.00002 -0.00003 2.64583 R31 2.63581 -0.00002 -0.00004 -0.00001 -0.00005 2.63576 R32 2.05062 0.00000 0.00001 0.00000 0.00001 2.05062 R33 2.63932 0.00001 0.00007 -0.00002 0.00005 2.63937 R34 2.05417 0.00000 0.00000 0.00000 0.00000 2.05418 R35 2.63756 -0.00002 -0.00001 -0.00001 -0.00002 2.63754 R36 2.05382 0.00000 0.00002 -0.00002 0.00000 2.05382 R37 2.63729 0.00001 0.00004 -0.00002 0.00002 2.63732 R38 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R39 2.05464 0.00000 0.00001 0.00001 0.00001 2.05465 A1 1.77510 0.00001 0.00001 -0.00012 -0.00011 1.77499 A2 1.88883 0.00002 0.00020 0.00008 0.00028 1.88911 A3 2.01406 -0.00002 -0.00002 0.00005 0.00003 2.01409 A4 1.92688 0.00000 -0.00019 0.00023 0.00004 1.92692 A5 1.93794 -0.00001 -0.00006 -0.00019 -0.00026 1.93768 A6 1.91620 0.00000 0.00006 -0.00004 0.00002 1.91623 A7 1.77372 0.00000 0.00027 0.00008 0.00035 1.77407 A8 1.88929 0.00001 0.00024 -0.00003 0.00020 1.88949 A9 2.01430 0.00000 -0.00009 0.00002 -0.00007 2.01423 A10 1.92770 -0.00001 -0.00025 -0.00002 -0.00027 1.92743 A11 1.93752 0.00001 -0.00007 0.00005 -0.00003 1.93749 A12 1.91645 -0.00001 -0.00009 -0.00008 -0.00017 1.91628 A13 1.89422 -0.00001 0.00034 0.00013 0.00046 1.89468 A14 1.85609 0.00001 0.00003 0.00013 0.00015 1.85624 A15 1.92949 -0.00001 -0.00009 -0.00018 -0.00027 1.92922 A16 1.88720 0.00000 -0.00013 0.00001 -0.00012 1.88708 A17 1.88746 -0.00001 -0.00015 0.00002 -0.00013 1.88733 A18 1.92771 0.00001 0.00024 0.00016 0.00040 1.92810 A19 1.97257 0.00000 0.00010 -0.00012 -0.00002 1.97255 A20 1.89709 0.00000 -0.00022 -0.00032 -0.00055 1.89654 A21 1.92592 0.00000 0.00009 -0.00011 -0.00002 1.92591 A22 1.92442 0.00000 -0.00005 0.00006 0.00001 1.92443 A23 1.92150 -0.00001 -0.00013 -0.00007 -0.00020 1.92129 A24 1.89917 0.00000 -0.00001 0.00001 0.00000 1.89917 A25 1.89729 0.00000 0.00001 0.00007 0.00008 1.89737 A26 1.89494 0.00001 0.00009 0.00004 0.00013 1.89507 A27 1.92043 0.00001 0.00006 0.00010 0.00016 1.92059 A28 1.92521 0.00001 0.00023 -0.00001 0.00022 1.92543 A29 1.92505 -0.00001 -0.00022 0.00000 -0.00022 1.92483 A30 1.89782 -0.00001 -0.00002 -0.00005 -0.00007 1.89775 A31 1.89559 0.00000 -0.00004 -0.00005 -0.00009 1.89550 A32 1.89917 0.00000 -0.00001 0.00001 0.00000 1.89917 A33 2.11341 0.00001 0.00012 -0.00005 0.00008 2.11348 A34 2.09102 0.00000 0.00002 0.00001 0.00003 2.09105 A35 2.07813 -0.00001 -0.00012 0.00002 -0.00009 2.07804 A36 2.10082 0.00000 0.00006 -0.00001 0.00005 2.10087 A37 2.07900 0.00000 0.00018 -0.00006 0.00012 2.07912 A38 2.10313 0.00000 -0.00023 0.00006 -0.00017 2.10296 A39 2.09923 0.00000 -0.00001 0.00002 0.00001 2.09924 A40 2.08900 0.00000 -0.00003 -0.00002 -0.00005 2.08895 A41 2.09495 0.00000 0.00004 0.00000 0.00004 2.09499 A42 2.08825 0.00000 -0.00003 0.00000 -0.00003 2.08822 A43 2.09756 0.00000 0.00007 -0.00001 0.00007 2.09763 A44 2.09734 0.00000 -0.00004 0.00001 -0.00003 2.09731 A45 2.09560 0.00000 0.00002 -0.00002 0.00000 2.09559 A46 2.09747 0.00000 -0.00004 0.00000 -0.00004 2.09743 A47 2.09008 0.00000 0.00002 0.00002 0.00004 2.09013 A48 2.10429 0.00000 0.00008 -0.00001 0.00007 2.10436 A49 2.08665 0.00000 -0.00015 0.00005 -0.00010 2.08655 A50 2.09225 -0.00001 0.00007 -0.00004 0.00003 2.09227 A51 2.11339 0.00000 0.00004 -0.00006 -0.00003 2.11336 A52 2.09130 0.00000 0.00000 -0.00001 -0.00002 2.09128 A53 2.07788 0.00001 -0.00004 0.00008 0.00004 2.07792 A54 2.10101 0.00000 -0.00001 -0.00003 -0.00004 2.10097 A55 2.07910 -0.00001 -0.00001 -0.00002 -0.00003 2.07908 A56 2.10281 0.00001 0.00002 0.00005 0.00007 2.10288 A57 2.09918 0.00000 0.00002 -0.00001 0.00001 2.09919 A58 2.08905 0.00000 0.00002 -0.00001 0.00002 2.08906 A59 2.09495 0.00000 -0.00004 0.00002 -0.00003 2.09492 A60 2.08822 0.00000 0.00001 0.00001 0.00002 2.08824 A61 2.09758 0.00000 -0.00001 -0.00002 -0.00002 2.09755 A62 2.09737 0.00000 0.00000 0.00001 0.00001 2.09738 A63 2.09557 0.00000 -0.00003 0.00002 -0.00001 2.09556 A64 2.09748 0.00000 -0.00002 0.00002 0.00001 2.09748 A65 2.09011 0.00000 0.00005 -0.00005 0.00000 2.09011 A66 2.10447 -0.00001 0.00006 -0.00007 -0.00002 2.10445 A67 2.08649 0.00001 -0.00010 0.00011 0.00001 2.08649 A68 2.09223 0.00000 0.00004 -0.00003 0.00001 2.09224 D1 -0.62223 0.00000 0.00045 -0.00024 0.00021 -0.62201 D2 1.40799 -0.00001 0.00039 -0.00023 0.00016 1.40814 D3 -2.72012 -0.00001 0.00040 -0.00036 0.00004 -2.72007 D4 1.40753 0.00001 0.00032 0.00000 0.00031 1.40784 D5 -2.84544 0.00000 0.00025 0.00000 0.00026 -2.84519 D6 -0.69036 0.00000 0.00027 -0.00012 0.00014 -0.69022 D7 -2.72143 0.00001 0.00054 0.00005 0.00059 -2.72084 D8 -0.69122 0.00000 0.00048 0.00005 0.00053 -0.69069 D9 1.46387 0.00000 0.00049 -0.00007 0.00042 1.46428 D10 0.50422 0.00002 0.00183 0.00181 0.00364 0.50786 D11 -1.49757 0.00000 0.00168 0.00169 0.00336 -1.49421 D12 2.65613 0.00000 0.00178 0.00171 0.00348 2.65961 D13 1.45745 0.00000 -0.00010 0.00035 0.00024 1.45769 D14 -1.64601 0.00000 0.00018 0.00019 0.00036 -1.64564 D15 -0.55033 0.00000 -0.00005 0.00060 0.00055 -0.54979 D16 2.62940 0.00000 0.00023 0.00044 0.00066 2.63006 D17 -2.68602 0.00001 0.00019 0.00046 0.00066 -2.68537 D18 0.49371 0.00001 0.00047 0.00030 0.00078 0.49448 D19 0.52684 -0.00002 -0.00255 -0.00150 -0.00405 0.52278 D20 -1.47511 -0.00003 -0.00286 -0.00150 -0.00435 -1.47947 D21 2.67800 -0.00002 -0.00253 -0.00141 -0.00394 2.67406 D22 1.46435 -0.00002 -0.00148 -0.00051 -0.00199 1.46236 D23 -1.63882 -0.00002 -0.00226 -0.00013 -0.00239 -1.64121 D24 -0.54153 -0.00002 -0.00173 -0.00065 -0.00238 -0.54390 D25 2.63849 -0.00002 -0.00250 -0.00028 -0.00278 2.63571 D26 -2.67814 -0.00001 -0.00130 -0.00061 -0.00190 -2.68005 D27 0.50188 -0.00001 -0.00208 -0.00023 -0.00231 0.49957 D28 -0.23418 0.00003 0.00373 0.00262 0.00635 -0.22782 D29 1.81071 0.00002 0.00352 0.00262 0.00615 1.81686 D30 -2.30465 0.00002 0.00351 0.00236 0.00587 -2.29878 D31 -0.19747 -0.00003 -0.00337 -0.00277 -0.00614 -0.20361 D32 -2.27016 -0.00002 -0.00321 -0.00264 -0.00584 -2.27600 D33 1.84618 -0.00002 -0.00339 -0.00260 -0.00599 1.84019 D34 1.13378 0.00000 0.00004 -0.00065 -0.00061 1.13317 D35 -3.05091 0.00000 0.00005 -0.00067 -0.00061 -3.05152 D36 -0.96050 0.00000 0.00005 -0.00062 -0.00057 -0.96107 D37 -3.12395 0.00000 -0.00006 -0.00059 -0.00065 -3.12460 D38 -1.02546 0.00000 -0.00005 -0.00060 -0.00065 -1.02611 D39 1.06495 0.00000 -0.00005 -0.00056 -0.00061 1.06434 D40 -0.98426 0.00000 0.00020 -0.00045 -0.00025 -0.98451 D41 1.11423 0.00000 0.00021 -0.00047 -0.00025 1.11398 D42 -3.07855 0.00000 0.00021 -0.00042 -0.00021 -3.07876 D43 1.05945 0.00001 0.00084 0.00046 0.00130 1.06075 D44 -3.12994 0.00001 0.00099 0.00046 0.00145 -3.12848 D45 -1.03149 0.00001 0.00099 0.00046 0.00145 -1.03004 D46 -0.96488 -0.00001 0.00075 0.00022 0.00098 -0.96390 D47 1.12892 0.00000 0.00090 0.00022 0.00113 1.13005 D48 -3.05581 0.00000 0.00090 0.00022 0.00112 -3.05469 D49 -3.08197 0.00000 0.00070 0.00016 0.00087 -3.08110 D50 -0.98817 0.00000 0.00086 0.00016 0.00102 -0.98715 D51 1.11028 0.00000 0.00085 0.00016 0.00101 1.11129 D52 -3.10084 0.00000 -0.00072 0.00042 -0.00030 -3.10114 D53 0.06421 0.00000 -0.00083 0.00052 -0.00031 0.06390 D54 0.00260 0.00000 0.00005 0.00005 0.00010 0.00271 D55 -3.11553 0.00000 -0.00005 0.00015 0.00009 -3.11544 D56 3.09500 0.00000 0.00084 -0.00046 0.00038 3.09539 D57 -0.04530 0.00000 0.00108 -0.00062 0.00046 -0.04484 D58 -0.00894 0.00000 0.00007 -0.00009 -0.00002 -0.00895 D59 3.13395 0.00000 0.00031 -0.00025 0.00006 3.13401 D60 0.00457 0.00000 -0.00019 0.00002 -0.00016 0.00440 D61 -3.13249 0.00000 -0.00018 0.00006 -0.00012 -3.13261 D62 3.12237 0.00000 -0.00007 -0.00007 -0.00015 3.12223 D63 -0.01468 0.00000 -0.00007 -0.00003 -0.00010 -0.01478 D64 -0.00544 0.00000 0.00019 -0.00006 0.00013 -0.00531 D65 -3.13983 0.00000 0.00014 0.00005 0.00020 -3.13963 D66 3.13159 0.00000 0.00019 -0.00010 0.00009 3.13168 D67 -0.00279 0.00000 0.00014 0.00001 0.00015 -0.00264 D68 -0.00087 0.00000 -0.00007 0.00002 -0.00004 -0.00091 D69 -3.13382 0.00000 -0.00010 0.00011 0.00001 -3.13381 D70 3.13352 0.00000 -0.00002 -0.00009 -0.00011 3.13342 D71 0.00057 0.00000 -0.00005 -0.00001 -0.00006 0.00051 D72 0.00812 0.00000 -0.00007 0.00005 -0.00001 0.00810 D73 -3.13477 0.00000 -0.00031 0.00021 -0.00009 -3.13486 D74 3.14111 0.00000 -0.00003 -0.00003 -0.00006 3.14104 D75 -0.00178 0.00000 -0.00027 0.00013 -0.00014 -0.00192 D76 -3.10069 0.00000 0.00026 -0.00015 0.00011 -3.10057 D77 0.06512 0.00000 0.00055 -0.00036 0.00019 0.06531 D78 0.00305 0.00000 -0.00001 0.00001 0.00000 0.00305 D79 -3.11432 0.00000 0.00027 -0.00021 0.00007 -3.11425 D80 3.09504 0.00000 -0.00022 0.00012 -0.00010 3.09494 D81 -0.04528 0.00000 -0.00005 0.00003 -0.00002 -0.04530 D82 -0.00919 0.00000 0.00005 -0.00003 0.00001 -0.00918 D83 3.13367 -0.00001 0.00022 -0.00012 0.00010 3.13377 D84 0.00422 0.00000 0.00002 0.00000 0.00001 0.00424 D85 -3.13257 0.00000 -0.00011 -0.00001 -0.00012 -3.13269 D86 3.12127 0.00000 -0.00028 0.00021 -0.00006 3.12121 D87 -0.01552 0.00000 -0.00040 0.00020 -0.00020 -0.01572 D88 -0.00542 0.00000 -0.00005 0.00003 -0.00003 -0.00544 D89 -3.13953 0.00000 -0.00006 0.00001 -0.00004 -3.13958 D90 3.13136 0.00000 0.00007 0.00004 0.00010 3.13146 D91 -0.00276 0.00000 0.00007 0.00002 0.00009 -0.00267 D92 -0.00069 0.00000 0.00009 -0.00005 0.00004 -0.00066 D93 -3.13360 0.00000 0.00008 0.00002 0.00010 -3.13351 D94 3.13342 0.00000 0.00009 -0.00004 0.00005 3.13348 D95 0.00051 0.00000 0.00008 0.00003 0.00011 0.00063 D96 0.00806 0.00000 -0.00009 0.00005 -0.00003 0.00803 D97 -3.13481 0.00000 -0.00026 0.00014 -0.00011 -3.13492 D98 3.14101 0.00000 -0.00008 -0.00001 -0.00009 3.14092 D99 -0.00186 0.00000 -0.00025 0.00008 -0.00017 -0.00203 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.015057 0.001800 NO RMS Displacement 0.003340 0.001200 NO Predicted change in Energy=-1.337466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104618 0.022199 0.037216 2 6 0 -0.047387 0.005857 1.589692 3 8 0 1.356629 0.065553 1.826470 4 6 0 1.970592 0.785145 0.749713 5 8 0 0.980956 0.888603 -0.282917 6 6 0 2.343795 2.197401 1.193465 7 1 0 3.112393 2.161089 1.971849 8 1 0 2.727738 2.772436 0.344743 9 1 0 1.463890 2.710563 1.592730 10 6 0 3.169447 -0.023312 0.261103 11 1 0 2.839501 -1.001455 -0.101173 12 1 0 3.674627 0.501847 -0.555484 13 1 0 3.882639 -0.175649 1.077530 14 1 0 -0.539191 0.917546 1.962638 15 6 0 -0.655837 -1.208541 2.247288 16 6 0 0.077615 -2.391470 2.400991 17 6 0 -0.514904 -3.520119 2.967383 18 6 0 -1.847996 -3.482441 3.382034 19 6 0 -2.584496 -2.306190 3.232775 20 6 0 -1.989375 -1.174885 2.672922 21 1 0 -2.564088 -0.258395 2.563874 22 1 0 -3.620351 -2.265129 3.559153 23 1 0 -2.307627 -4.362151 3.824823 24 1 0 0.067236 -4.430012 3.089122 25 1 0 1.118231 -2.411328 2.094076 26 1 0 0.097978 -0.997221 -0.325786 27 6 0 -1.395515 0.529304 -0.557618 28 6 0 -1.626027 1.900745 -0.722698 29 6 0 -2.843684 2.355408 -1.228686 30 6 0 -3.847371 1.446479 -1.571058 31 6 0 -3.623764 0.078171 -1.410478 32 6 0 -2.402623 -0.376877 -0.911010 33 1 0 -2.229462 -1.443770 -0.793026 34 1 0 -4.395994 -0.637064 -1.681207 35 1 0 -4.794914 1.802337 -1.966961 36 1 0 -3.007673 3.421926 -1.360080 37 1 0 -0.836951 2.602673 -0.473316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553616 0.000000 3 O 2.310531 1.425093 0.000000 4 C 2.322980 2.320581 1.433237 0.000000 5 O 1.425347 2.311578 2.295224 1.434018 0.000000 6 C 3.473204 3.267662 2.433098 1.526651 2.397913 7 H 4.320511 3.843862 2.737720 2.165767 3.353537 8 H 3.959876 4.111590 3.376783 2.164855 2.644623 9 H 3.479533 3.098290 2.657483 2.162096 2.659101 10 C 3.282027 3.480521 2.396785 1.526302 2.432497 11 H 3.120073 3.493970 2.655790 2.161238 2.656980 12 H 3.855392 4.324486 3.352189 2.165071 2.734911 13 H 4.125484 3.967412 2.645716 2.164835 3.376864 14 H 2.167429 1.100970 2.082923 2.790650 2.711863 15 C 2.589011 1.509108 2.418766 3.621553 3.671382 16 C 3.383258 2.533971 2.828942 4.049810 4.333389 17 C 4.615434 3.814330 4.202543 5.443441 5.677929 18 C 5.148754 4.315427 5.027691 6.302620 6.367171 19 C 4.667203 3.805549 4.809920 6.039104 5.939633 20 C 3.454311 2.517708 3.667549 4.818899 4.670956 21 H 3.537191 2.711575 4.002591 4.994344 4.689047 22 H 5.476886 4.669285 5.762343 6.961017 6.773444 23 H 6.198527 5.402221 6.084797 7.365739 7.433621 24 H 5.400541 4.683841 4.844268 6.024405 6.363427 25 H 3.412928 2.730541 2.502676 3.570892 4.069212 26 H 1.100924 2.167107 2.710332 2.800038 2.082744 27 C 1.509105 2.588897 3.670591 3.620117 2.419126 28 C 2.533987 3.380806 4.331562 4.043294 2.830936 29 C 3.814296 4.613341 5.676270 5.436639 4.204030 30 C 4.315474 5.148359 6.366456 6.298574 5.028247 31 C 3.805698 4.668695 5.939891 6.038464 4.809536 32 C 2.517781 3.456462 4.671351 4.820094 3.666681 33 H 2.711702 3.541216 4.690401 4.998856 4.000870 34 H 4.669423 5.479280 6.774227 6.961715 5.761464 35 H 5.402267 6.198074 7.432901 7.361186 6.085358 36 H 4.683835 5.397589 6.361326 6.015560 4.846356 37 H 2.730531 3.409231 4.066667 3.561109 2.505807 6 7 8 9 10 6 C 0.000000 7 H 1.094505 0.000000 8 H 1.094717 1.780218 0.000000 9 H 1.094066 1.778543 1.777248 0.000000 10 C 2.546088 2.775160 2.831662 3.486578 0.000000 11 H 3.486329 3.791249 3.801787 4.305891 1.094017 12 H 2.775759 3.075159 2.619653 3.792178 1.094447 13 H 2.830697 2.617905 3.249919 3.800789 1.094716 14 H 3.246732 3.857531 4.090357 2.713683 4.187413 15 C 4.659269 5.062591 5.560255 4.503451 4.470179 16 C 5.258462 5.488153 6.157696 5.348438 4.443728 17 C 6.633927 6.813553 7.549120 6.680322 5.755524 18 C 7.390640 7.644836 8.323819 7.247310 6.846935 19 C 6.980628 7.348541 7.896391 6.651841 6.866602 20 C 5.686604 6.135817 6.576694 5.309290 5.810029 21 H 5.656525 6.198938 6.489522 5.097298 6.183158 22 H 7.815477 8.212233 8.718240 7.380639 7.874276 23 H 8.460939 8.681174 9.400435 8.320449 7.843721 24 H 7.259397 7.346011 8.153842 7.428166 6.086083 25 H 4.853194 4.989851 5.702814 5.157964 3.642787 26 H 4.190159 4.933634 4.644950 4.392504 3.275189 27 C 4.453233 5.420531 4.779865 4.190238 4.670607 28 C 4.418051 5.457196 4.566678 3.945200 5.259889 29 C 5.727279 6.764321 5.804337 5.161562 6.635927 30 C 6.821804 7.842268 6.975709 6.310068 7.399516 31 C 6.847147 7.820133 7.119090 6.467841 6.996584 32 C 5.795189 6.720680 6.149446 5.545352 5.704982 33 H 6.174055 7.012485 6.606417 6.049063 5.681295 34 H 7.856379 8.806268 8.153326 7.500901 7.834869 35 H 7.817003 8.841291 7.929398 7.257335 8.469257 36 H 6.054607 7.081431 6.018571 5.405553 7.256357 37 H 3.613800 4.665955 3.661290 3.094197 4.846276 11 12 13 14 15 11 H 0.000000 12 H 1.778694 0.000000 13 H 1.777480 1.780170 0.000000 14 H 4.399709 4.926460 4.640158 0.000000 15 C 4.216105 5.434508 4.799267 2.148227 0.000000 16 C 3.977559 5.481835 4.597784 3.394435 1.400320 17 C 5.197282 6.792568 5.839128 4.550052 2.425241 18 C 6.345128 7.866255 7.006126 4.804950 2.807047 19 C 6.499022 7.836619 7.141997 4.023555 2.428115 20 C 5.571689 6.731638 6.166384 2.643067 1.400221 21 H 6.070699 7.016404 6.616370 2.417546 2.155093 22 H 7.531569 8.820606 8.174303 4.708696 3.409649 23 H 7.293877 8.867521 7.962023 5.871141 3.893877 24 H 5.442282 7.114749 6.058334 5.498463 3.407256 25 H 3.125641 4.694882 3.697780 3.720984 2.148834 26 H 2.750712 3.884892 4.119216 3.051098 2.689536 27 C 4.526248 5.070217 5.570420 2.689928 3.381528 28 C 5.361903 5.484689 6.156106 3.059236 4.407919 29 C 6.696148 6.810086 7.547735 4.190786 5.437904 30 C 7.270983 7.648802 8.330628 4.869377 5.640459 31 C 6.682339 7.360504 7.912060 4.647263 4.882977 32 C 5.340955 6.150734 6.595400 3.661388 3.703751 33 H 5.135045 6.220942 6.516509 4.003313 3.431492 34 H 7.414963 8.227958 8.738381 5.528956 5.454212 35 H 8.344262 8.684277 9.406449 5.859674 6.630025 36 H 7.439126 7.336714 8.146219 4.837952 6.323406 37 H 5.161833 4.977404 5.691987 2.976942 4.686133 16 17 18 19 20 16 C 0.000000 17 C 1.394894 0.000000 18 C 2.420877 1.396599 0.000000 19 C 2.790335 2.413973 1.395807 0.000000 20 C 2.413808 2.785838 2.418190 1.395513 0.000000 21 H 3.399284 3.873089 3.402448 2.154370 1.087263 22 H 3.877145 3.401322 2.157420 1.086832 2.152700 23 H 3.405916 2.158257 1.086836 2.157349 3.403942 24 H 2.151578 1.087020 2.156804 3.400432 3.872818 25 H 1.085114 2.158521 3.406556 3.875290 3.394269 26 H 3.062622 4.193519 4.869401 4.644612 3.657985 27 C 4.410714 5.440490 5.640895 4.880654 3.700449 28 C 5.575207 6.651095 6.773241 5.853438 4.595842 29 C 6.651420 7.586305 7.505372 6.457732 5.330606 30 C 6.775879 7.507987 7.268072 6.225286 5.323069 31 C 5.858892 6.463618 6.228923 5.322128 4.573350 32 C 4.602121 5.337170 5.327511 4.574525 3.694883 33 H 4.052466 4.625106 4.661847 4.132419 3.484643 34 H 6.305193 6.707030 6.342308 5.496792 5.003950 35 H 7.772294 8.425839 8.076196 6.985928 6.185743 36 H 7.580252 8.551773 8.455932 7.354231 6.199412 37 H 5.834340 7.030697 7.274238 6.394213 5.049439 21 22 23 24 25 21 H 0.000000 22 H 2.476540 0.000000 23 H 4.300765 2.488238 0.000000 24 H 4.960055 4.301854 2.487134 0.000000 25 H 4.291305 4.962054 4.305542 2.483906 0.000000 26 H 3.997823 5.525061 5.859799 4.842169 2.982674 27 C 3.424871 5.450371 6.630541 6.327177 4.690172 28 C 4.042697 6.298101 7.769710 7.581266 5.836021 29 C 4.614504 6.698953 8.423236 8.553294 7.032729 30 C 4.653071 6.336137 8.076294 8.460176 7.278260 31 C 4.126943 5.494387 6.989782 7.361630 6.400469 32 C 3.480650 5.003070 6.190279 6.207187 5.056278 33 H 3.575732 4.642268 5.463294 5.409578 4.525325 34 H 4.638963 5.541984 6.968064 7.554001 6.914293 35 H 5.454508 6.961451 8.816590 9.383318 8.319391 36 H 5.398050 7.544324 9.378974 9.534327 7.936065 37 H 4.515886 6.906780 8.315387 7.935185 5.962754 26 27 28 29 30 26 H 0.000000 27 C 2.148149 0.000000 28 C 3.395282 1.400442 0.000000 29 C 4.550684 2.425321 1.394787 0.000000 30 C 4.805013 2.807110 2.420834 1.396695 0.000000 31 C 4.022982 2.428164 2.790299 2.413997 1.395727 32 C 2.642029 1.400113 2.413736 2.785827 2.418178 33 H 2.415511 2.154972 3.399244 3.873089 3.402426 34 H 4.707724 3.409654 3.877103 3.401372 2.157376 35 H 5.871232 3.893940 3.405836 2.158295 1.086836 36 H 5.499426 3.407383 2.151556 1.087023 2.156849 37 H 3.722243 2.148944 1.085144 2.158403 3.406531 31 32 33 34 35 31 C 0.000000 32 C 1.395607 0.000000 33 H 2.154443 1.087275 0.000000 34 H 1.086828 2.152773 2.476591 0.000000 35 H 2.157317 3.403977 4.300799 2.488266 0.000000 36 H 3.400413 3.872809 4.960057 4.301856 2.487088 37 H 3.875269 3.394204 4.291270 4.962025 4.305460 36 37 36 H 0.000000 37 H 2.483860 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.542224 -0.559733 -0.561004 2 6 0 -0.540370 -0.565684 0.553301 3 8 0 -1.042744 -1.895971 0.459238 4 6 0 0.012419 -2.750649 0.000627 5 8 0 1.054414 -1.886989 -0.473448 6 6 0 0.570442 -3.579256 1.155046 7 1 0 -0.192787 -4.265959 1.534339 8 1 0 1.434683 -4.161932 0.820408 9 1 0 0.887594 -2.922088 1.970230 10 6 0 -0.531755 -3.606550 -1.139945 11 1 0 -0.861447 -2.967156 -1.964172 12 1 0 0.243694 -4.284655 -1.509628 13 1 0 -1.384767 -4.199969 -0.795523 14 1 0 -0.039612 -0.411491 1.521599 15 6 0 -1.648776 0.444452 0.384571 16 6 0 -2.758112 0.172286 -0.425489 17 6 0 -3.750448 1.135221 -0.609211 18 6 0 -3.644146 2.382818 0.009409 19 6 0 -2.541549 2.660280 0.819082 20 6 0 -1.552561 1.694161 1.008741 21 1 0 -0.698154 1.911352 1.645106 22 1 0 -2.453770 3.625720 1.310432 23 1 0 -4.419107 3.131337 -0.133301 24 1 0 -4.611015 0.909119 -1.233643 25 1 0 -2.845989 -0.804458 -0.889945 26 1 0 0.040047 -0.405150 -1.528452 27 6 0 1.643192 0.457852 -0.388408 28 6 0 2.751766 0.192801 0.425257 29 6 0 3.736681 1.162370 0.613161 30 6 0 3.623862 2.409727 -0.005005 31 6 0 2.522360 2.680039 -0.818441 32 6 0 1.540670 1.707162 -1.012129 33 1 0 0.687046 1.918849 -1.651411 34 1 0 2.429699 3.645080 -1.309670 35 1 0 4.393158 3.163444 0.140959 36 1 0 4.596674 0.941854 1.240379 37 1 0 2.845303 -0.783982 0.888595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140466 0.3574924 0.2138404 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2463508205 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000170 0.000029 0.000829 Ang= -0.10 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) = -809.099279733 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 0.000086794 0.000013750 -0.000044378 2 6 0.000007580 -0.000030175 -0.000002463 3 8 -0.000026720 0.000059231 0.000020024 4 6 0.000016910 -0.000021846 -0.000037418 5 8 -0.000043797 -0.000013323 0.000074844 6 6 0.000006617 0.000001374 0.000000451 7 1 -0.000003365 -0.000002660 -0.000003801 8 1 0.000000987 -0.000001783 0.000005251 9 1 0.000001878 -0.000002439 -0.000002727 10 6 0.000001607 -0.000001815 -0.000003486 11 1 0.000007877 -0.000001671 -0.000004197 12 1 0.000000730 -0.000004574 -0.000001878 13 1 -0.000003614 -0.000001406 -0.000003928 14 1 -0.000013422 -0.000006701 -0.000004700 15 6 -0.000076707 0.000029897 0.000031608 16 6 -0.000006928 -0.000077729 0.000000376 17 6 0.000053643 0.000035608 -0.000028170 18 6 -0.000055221 0.000039087 0.000002308 19 6 0.000001941 -0.000071013 0.000019294 20 6 0.000078200 0.000042401 -0.000042218 21 1 -0.000004029 -0.000002095 0.000013554 22 1 0.000004917 0.000004669 -0.000001817 23 1 0.000006502 0.000000021 -0.000004543 24 1 -0.000005459 -0.000000049 0.000000937 25 1 0.000004280 0.000011855 0.000010134 26 1 -0.000004941 0.000000410 -0.000000952 27 6 -0.000057572 0.000022442 0.000002689 28 6 0.000009683 -0.000008589 -0.000021297 29 6 -0.000000971 -0.000009674 0.000004897 30 6 0.000000684 -0.000008616 -0.000001970 31 6 -0.000002701 0.000019670 -0.000003000 32 6 0.000019912 -0.000004860 0.000026028 33 1 -0.000005718 0.000003659 -0.000013458 34 1 0.000002550 -0.000000616 0.000003838 35 1 0.000003335 0.000000456 0.000003405 36 1 0.000000488 -0.000003790 -0.000002352 37 1 -0.000005947 -0.000009107 0.000009116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086794 RMS 0.000025372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061517 RMS 0.000010804 Search for a local minimum. Step number 12 out of a maximum of 216 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 5 6 7 8 9 10 11 12 DE= -1.10D-06 DEPred=-1.34D-07 R= 8.19D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 3.5305D+00 5.6980D-02 Trust test= 8.19D+00 RLast= 1.90D-02 DXMaxT set to 2.10D+00 ITU= 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00253 0.00289 0.00395 0.00506 Eigenvalues --- 0.00930 0.01899 0.01993 0.02732 0.02807 Eigenvalues --- 0.02829 0.02836 0.02840 0.02847 0.02849 Eigenvalues --- 0.02855 0.02856 0.02860 0.02863 0.02866 Eigenvalues --- 0.02866 0.02870 0.02871 0.02904 0.04675 Eigenvalues --- 0.04881 0.05054 0.05568 0.05587 0.05605 Eigenvalues --- 0.05620 0.05878 0.06120 0.07619 0.08677 Eigenvalues --- 0.09024 0.09373 0.13632 0.15212 0.15762 Eigenvalues --- 0.15900 0.15923 0.15980 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16010 0.16023 0.16074 0.16080 Eigenvalues --- 0.16551 0.19747 0.20549 0.21975 0.21998 Eigenvalues --- 0.22006 0.22013 0.23489 0.23510 0.24970 Eigenvalues --- 0.25218 0.27884 0.28568 0.28784 0.31163 Eigenvalues --- 0.31829 0.31900 0.32131 0.32148 0.32174 Eigenvalues --- 0.32187 0.32217 0.32309 0.32806 0.33173 Eigenvalues --- 0.33218 0.33238 0.33272 0.33279 0.33298 Eigenvalues --- 0.33312 0.33328 0.33382 0.34567 0.37682 Eigenvalues --- 0.38930 0.41247 0.42745 0.50322 0.50429 Eigenvalues --- 0.50609 0.50990 0.54022 0.56220 0.56442 Eigenvalues --- 0.56549 0.56690 0.56894 0.57411 0.59164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.86403251D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.33056 -1.12515 -0.39916 0.11778 0.07598 Iteration 1 RMS(Cart)= 0.00541756 RMS(Int)= 0.00001016 Iteration 2 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93591 0.00000 -0.00028 0.00013 -0.00015 2.93576 R2 2.69352 -0.00004 -0.00001 -0.00012 -0.00013 2.69339 R3 2.08044 0.00000 0.00000 0.00001 0.00001 2.08046 R4 2.85180 0.00003 -0.00003 0.00012 0.00009 2.85188 R5 2.69304 0.00000 0.00019 -0.00003 0.00016 2.69320 R6 2.08053 0.00000 -0.00009 0.00004 -0.00005 2.08048 R7 2.85180 -0.00001 0.00023 -0.00005 0.00018 2.85198 R8 2.70842 0.00000 0.00061 0.00007 0.00067 2.70909 R9 2.70990 -0.00002 -0.00055 -0.00013 -0.00069 2.70921 R10 2.88495 0.00000 -0.00025 -0.00001 -0.00026 2.88469 R11 2.88429 0.00001 0.00020 0.00010 0.00030 2.88459 R12 2.06832 0.00000 -0.00003 -0.00002 -0.00005 2.06827 R13 2.06872 0.00000 0.00000 -0.00001 -0.00001 2.06871 R14 2.06749 0.00000 -0.00004 0.00000 -0.00004 2.06744 R15 2.06739 0.00000 0.00002 0.00002 0.00004 2.06743 R16 2.06820 0.00000 0.00004 0.00001 0.00005 2.06825 R17 2.06871 0.00000 0.00000 -0.00001 -0.00001 2.06870 R18 2.64622 0.00003 0.00000 0.00001 0.00001 2.64623 R19 2.64603 -0.00006 0.00000 -0.00007 -0.00006 2.64597 R20 2.63597 -0.00005 0.00004 -0.00008 -0.00004 2.63593 R21 2.05057 0.00000 0.00001 0.00000 0.00001 2.05057 R22 2.63919 0.00003 -0.00005 0.00005 -0.00001 2.63918 R23 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R24 2.63769 -0.00004 0.00005 -0.00007 -0.00001 2.63768 R25 2.05382 0.00000 -0.00001 0.00000 -0.00001 2.05381 R26 2.63714 0.00003 -0.00008 0.00009 0.00001 2.63714 R27 2.05381 0.00000 0.00000 -0.00001 -0.00001 2.05381 R28 2.05463 0.00000 0.00000 0.00001 0.00001 2.05464 R29 2.64645 -0.00002 0.00010 -0.00009 0.00002 2.64647 R30 2.64583 -0.00001 -0.00006 0.00001 -0.00005 2.64578 R31 2.63576 -0.00001 -0.00009 0.00004 -0.00005 2.63571 R32 2.05062 -0.00001 -0.00001 -0.00003 -0.00003 2.05059 R33 2.63937 -0.00001 0.00007 -0.00005 0.00002 2.63939 R34 2.05418 0.00000 0.00000 0.00000 -0.00001 2.05417 R35 2.63754 -0.00002 -0.00006 0.00000 -0.00006 2.63748 R36 2.05382 0.00000 0.00000 0.00000 -0.00001 2.05381 R37 2.63732 0.00000 0.00004 -0.00001 0.00003 2.63734 R38 2.05381 0.00000 -0.00001 0.00000 0.00000 2.05380 R39 2.05465 -0.00001 0.00000 -0.00002 -0.00002 2.05463 A1 1.77499 0.00000 -0.00006 -0.00025 -0.00032 1.77467 A2 1.88911 0.00001 0.00042 -0.00008 0.00034 1.88945 A3 2.01409 -0.00002 -0.00018 0.00008 -0.00010 2.01399 A4 1.92692 0.00000 0.00001 0.00011 0.00012 1.92704 A5 1.93768 0.00002 -0.00023 0.00016 -0.00006 1.93762 A6 1.91623 0.00000 0.00005 -0.00003 0.00001 1.91624 A7 1.77407 0.00000 0.00052 0.00003 0.00054 1.77461 A8 1.88949 0.00000 0.00030 -0.00029 0.00001 1.88950 A9 2.01423 -0.00001 -0.00026 0.00003 -0.00022 2.01401 A10 1.92743 0.00000 -0.00031 0.00009 -0.00022 1.92721 A11 1.93749 0.00001 0.00004 0.00009 0.00013 1.93762 A12 1.91628 0.00000 -0.00025 0.00005 -0.00021 1.91608 A13 1.89468 0.00000 0.00066 0.00026 0.00089 1.89557 A14 1.85624 -0.00001 0.00019 -0.00019 -0.00002 1.85623 A15 1.92922 -0.00001 -0.00033 -0.00011 -0.00043 1.92879 A16 1.88708 0.00001 -0.00014 0.00017 0.00003 1.88711 A17 1.88733 0.00001 -0.00020 0.00007 -0.00012 1.88721 A18 1.92810 0.00000 0.00051 0.00005 0.00057 1.92867 A19 1.97255 -0.00001 -0.00001 -0.00001 -0.00002 1.97253 A20 1.89654 0.00002 -0.00068 0.00007 -0.00064 1.89590 A21 1.92591 0.00000 0.00001 -0.00013 -0.00012 1.92578 A22 1.92443 0.00000 0.00000 0.00009 0.00009 1.92452 A23 1.92129 0.00000 -0.00028 0.00004 -0.00025 1.92105 A24 1.89917 0.00000 -0.00001 0.00000 -0.00002 1.89915 A25 1.89737 0.00000 0.00010 0.00002 0.00013 1.89750 A26 1.89507 0.00000 0.00019 -0.00002 0.00017 1.89524 A27 1.92059 0.00001 0.00022 0.00013 0.00035 1.92093 A28 1.92543 0.00000 0.00034 -0.00005 0.00029 1.92572 A29 1.92483 0.00000 -0.00033 0.00007 -0.00027 1.92456 A30 1.89775 -0.00001 -0.00012 -0.00006 -0.00018 1.89756 A31 1.89550 -0.00001 -0.00010 -0.00009 -0.00019 1.89531 A32 1.89917 0.00000 -0.00001 0.00000 -0.00001 1.89916 A33 2.11348 -0.00001 0.00011 -0.00006 0.00005 2.11353 A34 2.09105 0.00000 -0.00001 0.00000 -0.00001 2.09104 A35 2.07804 0.00001 -0.00010 0.00005 -0.00004 2.07800 A36 2.10087 0.00000 0.00004 0.00000 0.00004 2.10091 A37 2.07912 -0.00001 0.00014 -0.00008 0.00005 2.07917 A38 2.10296 0.00001 -0.00018 0.00008 -0.00010 2.10286 A39 2.09924 0.00000 0.00001 -0.00003 -0.00002 2.09922 A40 2.08895 0.00001 -0.00006 0.00006 0.00001 2.08895 A41 2.09499 0.00000 0.00004 -0.00003 0.00001 2.09500 A42 2.08822 0.00000 -0.00004 0.00003 -0.00001 2.08821 A43 2.09763 -0.00001 0.00008 -0.00008 0.00001 2.09764 A44 2.09731 0.00000 -0.00004 0.00004 0.00000 2.09731 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.09743 0.00001 -0.00004 0.00003 0.00000 2.09743 A47 2.09013 0.00000 0.00004 -0.00003 0.00001 2.09013 A48 2.10436 -0.00001 0.00009 -0.00006 0.00003 2.10439 A49 2.08655 0.00001 -0.00010 0.00009 -0.00001 2.08653 A50 2.09227 -0.00001 0.00002 -0.00003 -0.00002 2.09226 A51 2.11336 0.00000 0.00000 -0.00001 -0.00001 2.11335 A52 2.09128 -0.00001 -0.00006 0.00001 -0.00005 2.09123 A53 2.07792 0.00001 0.00006 0.00000 0.00006 2.07798 A54 2.10097 0.00000 -0.00006 0.00001 -0.00005 2.10092 A55 2.07908 -0.00001 -0.00008 0.00000 -0.00008 2.07900 A56 2.10288 0.00001 0.00014 -0.00001 0.00013 2.10302 A57 2.09919 0.00000 0.00003 0.00000 0.00003 2.09922 A58 2.08906 0.00000 0.00003 -0.00001 0.00002 2.08908 A59 2.09492 0.00000 -0.00006 0.00001 -0.00004 2.09488 A60 2.08824 0.00000 0.00001 -0.00002 -0.00001 2.08823 A61 2.09755 0.00000 -0.00003 0.00001 -0.00002 2.09753 A62 2.09738 0.00000 0.00003 0.00001 0.00003 2.09741 A63 2.09556 0.00000 0.00000 0.00002 0.00002 2.09558 A64 2.09748 0.00000 0.00001 0.00001 0.00002 2.09750 A65 2.09011 0.00000 -0.00001 -0.00002 -0.00004 2.09007 A66 2.10445 -0.00001 -0.00003 -0.00001 -0.00004 2.10441 A67 2.08649 0.00001 0.00004 0.00007 0.00010 2.08660 A68 2.09224 -0.00001 -0.00001 -0.00005 -0.00006 2.09218 D1 -0.62201 0.00000 0.00058 -0.00010 0.00049 -0.62153 D2 1.40814 0.00000 0.00060 -0.00010 0.00050 1.40864 D3 -2.72007 0.00000 0.00032 -0.00024 0.00008 -2.72000 D4 1.40784 0.00000 0.00073 -0.00012 0.00061 1.40845 D5 -2.84519 0.00001 0.00074 -0.00012 0.00062 -2.84457 D6 -0.69022 0.00000 0.00046 -0.00027 0.00020 -0.69002 D7 -2.72084 -0.00001 0.00099 -0.00017 0.00082 -2.72002 D8 -0.69069 0.00000 0.00101 -0.00017 0.00083 -0.68985 D9 1.46428 -0.00001 0.00073 -0.00031 0.00041 1.46470 D10 0.50786 0.00001 0.00464 0.00128 0.00591 0.51377 D11 -1.49421 0.00001 0.00418 0.00145 0.00563 -1.48858 D12 2.65961 -0.00001 0.00427 0.00130 0.00557 2.66519 D13 1.45769 0.00000 0.00155 -0.00039 0.00116 1.45885 D14 -1.64564 0.00000 0.00170 -0.00049 0.00121 -1.64444 D15 -0.54979 0.00001 0.00191 -0.00024 0.00167 -0.54812 D16 2.63006 0.00001 0.00206 -0.00034 0.00172 2.63178 D17 -2.68537 0.00000 0.00202 -0.00047 0.00155 -2.68382 D18 0.49448 0.00000 0.00217 -0.00057 0.00160 0.49608 D19 0.52278 -0.00002 -0.00567 -0.00099 -0.00667 0.51612 D20 -1.47947 -0.00001 -0.00615 -0.00071 -0.00686 -1.48633 D21 2.67406 -0.00002 -0.00565 -0.00089 -0.00654 2.66752 D22 1.46236 -0.00001 -0.00236 0.00015 -0.00222 1.46014 D23 -1.64121 0.00000 -0.00259 0.00037 -0.00221 -1.64342 D24 -0.54390 0.00000 -0.00289 0.00003 -0.00286 -0.54677 D25 2.63571 0.00000 -0.00312 0.00026 -0.00286 2.63286 D26 -2.68005 -0.00001 -0.00236 -0.00018 -0.00253 -2.68258 D27 0.49957 -0.00001 -0.00258 0.00005 -0.00253 0.49704 D28 -0.22782 0.00002 0.00860 0.00178 0.01039 -0.21744 D29 1.81686 0.00002 0.00830 0.00170 0.01001 1.82687 D30 -2.29878 0.00001 0.00798 0.00174 0.00972 -2.28906 D31 -0.20361 -0.00002 -0.00811 -0.00194 -0.01005 -0.21366 D32 -2.27600 -0.00001 -0.00772 -0.00175 -0.00947 -2.28548 D33 1.84019 -0.00001 -0.00791 -0.00182 -0.00973 1.83046 D34 1.13317 0.00001 -0.00082 -0.00035 -0.00117 1.13200 D35 -3.05152 0.00001 -0.00083 -0.00038 -0.00121 -3.05273 D36 -0.96107 0.00001 -0.00077 -0.00032 -0.00109 -0.96216 D37 -3.12460 -0.00001 -0.00089 -0.00060 -0.00150 -3.12610 D38 -1.02611 -0.00001 -0.00090 -0.00063 -0.00154 -1.02765 D39 1.06434 -0.00001 -0.00084 -0.00057 -0.00142 1.06292 D40 -0.98451 0.00000 -0.00039 -0.00048 -0.00088 -0.98539 D41 1.11398 0.00000 -0.00040 -0.00051 -0.00092 1.11306 D42 -3.07876 0.00000 -0.00034 -0.00046 -0.00080 -3.07956 D43 1.06075 0.00000 0.00184 -0.00021 0.00163 1.06238 D44 -3.12848 0.00000 0.00204 -0.00023 0.00181 -3.12668 D45 -1.03004 0.00000 0.00203 -0.00022 0.00180 -1.02823 D46 -0.96390 0.00000 0.00142 -0.00010 0.00132 -0.96258 D47 1.13005 0.00000 0.00162 -0.00013 0.00150 1.13155 D48 -3.05469 0.00000 0.00161 -0.00012 0.00150 -3.05319 D49 -3.08110 0.00000 0.00131 -0.00023 0.00108 -3.08002 D50 -0.98715 0.00000 0.00152 -0.00025 0.00126 -0.98589 D51 1.11129 0.00000 0.00151 -0.00025 0.00126 1.11255 D52 -3.10114 0.00001 -0.00010 0.00029 0.00019 -3.10095 D53 0.06390 0.00001 -0.00009 0.00051 0.00042 0.06432 D54 0.00271 0.00000 0.00012 0.00006 0.00018 0.00289 D55 -3.11544 0.00001 0.00013 0.00029 0.00042 -3.11502 D56 3.09539 -0.00001 0.00021 -0.00033 -0.00012 3.09526 D57 -0.04484 -0.00001 0.00038 -0.00048 -0.00010 -0.04493 D58 -0.00895 0.00000 -0.00001 -0.00010 -0.00012 -0.00907 D59 3.13401 0.00000 0.00016 -0.00025 -0.00009 3.13391 D60 0.00440 0.00000 -0.00020 0.00009 -0.00011 0.00429 D61 -3.13261 0.00000 -0.00017 0.00008 -0.00009 -3.13270 D62 3.12223 0.00000 -0.00020 -0.00014 -0.00034 3.12188 D63 -0.01478 0.00000 -0.00018 -0.00015 -0.00033 -0.01511 D64 -0.00531 0.00000 0.00016 -0.00020 -0.00004 -0.00535 D65 -3.13963 0.00000 0.00027 -0.00016 0.00011 -3.13952 D66 3.13168 0.00000 0.00014 -0.00019 -0.00005 3.13163 D67 -0.00264 0.00000 0.00025 -0.00015 0.00010 -0.00254 D68 -0.00091 0.00000 -0.00006 0.00016 0.00010 -0.00081 D69 -3.13381 0.00000 0.00002 0.00010 0.00013 -3.13369 D70 3.13342 0.00000 -0.00017 0.00012 -0.00005 3.13337 D71 0.00051 0.00000 -0.00009 0.00007 -0.00002 0.00049 D72 0.00810 0.00000 -0.00002 0.00000 -0.00002 0.00808 D73 -3.13486 0.00000 -0.00019 0.00014 -0.00005 -3.13491 D74 3.14104 0.00000 -0.00010 0.00005 -0.00005 3.14099 D75 -0.00192 0.00000 -0.00027 0.00019 -0.00007 -0.00200 D76 -3.10057 0.00000 0.00020 -0.00013 0.00007 -3.10050 D77 0.06531 -0.00001 0.00026 -0.00043 -0.00017 0.06514 D78 0.00305 0.00000 0.00005 -0.00003 0.00002 0.00307 D79 -3.11425 0.00000 0.00011 -0.00033 -0.00022 -3.11448 D80 3.09494 0.00000 -0.00017 0.00008 -0.00008 3.09485 D81 -0.04530 0.00000 -0.00016 0.00000 -0.00016 -0.04547 D82 -0.00918 0.00000 -0.00002 -0.00001 -0.00003 -0.00921 D83 3.13377 -0.00001 -0.00001 -0.00010 -0.00011 3.13365 D84 0.00424 0.00000 -0.00003 0.00003 0.00001 0.00424 D85 -3.13269 0.00000 -0.00021 0.00009 -0.00012 -3.13281 D86 3.12121 0.00000 -0.00009 0.00034 0.00025 3.12146 D87 -0.01572 0.00000 -0.00028 0.00040 0.00012 -0.01559 D88 -0.00544 0.00000 -0.00003 0.00001 -0.00003 -0.00547 D89 -3.13958 0.00000 -0.00007 -0.00002 -0.00009 -3.13966 D90 3.13146 0.00000 0.00016 -0.00005 0.00011 3.13157 D91 -0.00267 0.00000 0.00012 -0.00007 0.00004 -0.00263 D92 -0.00066 0.00000 0.00007 -0.00005 0.00002 -0.00064 D93 -3.13351 0.00000 0.00018 -0.00011 0.00007 -3.13344 D94 3.13348 0.00000 0.00010 -0.00003 0.00008 3.13355 D95 0.00063 0.00000 0.00021 -0.00009 0.00013 0.00076 D96 0.00803 0.00000 -0.00004 0.00005 0.00002 0.00804 D97 -3.13492 0.00000 -0.00005 0.00014 0.00010 -3.13482 D98 3.14092 0.00000 -0.00015 0.00011 -0.00004 3.14088 D99 -0.00203 0.00000 -0.00016 0.00020 0.00004 -0.00199 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.024159 0.001800 NO RMS Displacement 0.005418 0.001200 NO Predicted change in Energy=-7.717492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105137 0.026658 0.039449 2 6 0 -0.050147 0.009919 1.591924 3 8 0 1.353298 0.073545 1.831564 4 6 0 1.969782 0.787566 0.752075 5 8 0 0.978873 0.895768 -0.278339 6 6 0 2.352353 2.198004 1.193146 7 1 0 3.121245 2.157917 1.971020 8 1 0 2.739426 2.769199 0.343258 9 1 0 1.475942 2.717234 1.592190 10 6 0 3.163011 -0.029061 0.262780 11 1 0 2.826717 -1.005366 -0.098674 12 1 0 3.671157 0.492163 -0.554523 13 1 0 3.875706 -0.185543 1.078851 14 1 0 -0.545108 0.920027 1.964470 15 6 0 -0.656686 -1.206398 2.247950 16 6 0 0.078502 -2.388492 2.399830 17 6 0 -0.512285 -3.518876 2.964522 18 6 0 -1.845369 -3.483769 3.379413 19 6 0 -2.583555 -2.308335 3.232135 20 6 0 -1.990149 -1.175325 2.673903 21 1 0 -2.566205 -0.259495 2.566362 22 1 0 -3.619383 -2.269236 3.558825 23 1 0 -2.303642 -4.364794 3.820979 24 1 0 0.071195 -4.428110 3.084764 25 1 0 1.119200 -2.406356 2.093060 26 1 0 0.100262 -0.992064 -0.323958 27 6 0 -1.396291 0.531355 -0.556990 28 6 0 -1.628810 1.902336 -0.723148 29 6 0 -2.846717 2.354688 -1.230529 30 6 0 -3.848653 1.443934 -1.573225 31 6 0 -3.622996 0.076119 -1.411586 32 6 0 -2.401573 -0.376677 -0.910724 33 1 0 -2.226850 -1.443226 -0.792025 34 1 0 -4.393799 -0.640543 -1.682602 35 1 0 -4.796419 1.798056 -1.970138 36 1 0 -3.012371 3.420854 -1.362662 37 1 0 -0.841109 2.605597 -0.473253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553539 0.000000 3 O 2.311040 1.425178 0.000000 4 C 2.322090 2.321679 1.433589 0.000000 5 O 1.425278 2.311167 2.295198 1.433653 0.000000 6 C 3.476351 3.273950 2.432903 1.526513 2.397402 7 H 4.322357 3.849069 2.736730 2.165539 3.352968 8 H 3.963000 4.117585 3.376827 2.164799 2.644933 9 H 3.485687 3.107812 2.657336 2.161780 2.657761 10 C 3.276244 3.477431 2.397222 1.526461 2.432813 11 H 3.111256 3.487874 2.657222 2.161646 2.657275 12 H 3.850960 4.322950 3.352778 2.165441 2.736341 13 H 4.119769 3.964060 2.645042 2.164780 3.376809 14 H 2.167346 1.100942 2.082820 2.795017 2.711697 15 C 2.588844 1.509202 2.419022 3.621032 3.671007 16 C 3.382022 2.534095 2.830134 4.047145 4.332392 17 C 4.614394 3.814445 4.203508 5.440682 5.677040 18 C 5.148482 4.315530 5.028100 6.300999 6.366776 19 C 4.667761 3.805621 4.809757 6.038889 5.939748 20 C 3.455196 2.517755 3.667131 4.819483 4.671215 21 H 3.538930 2.711579 4.001668 4.996314 4.689833 22 H 5.477870 4.669335 5.761910 6.961368 6.773849 23 H 6.198245 5.402318 6.085214 7.363908 7.433225 24 H 5.399073 4.683951 4.845533 6.020743 6.362233 25 H 3.411140 2.730732 2.504614 3.566913 4.067831 26 H 1.100930 2.167301 2.711438 2.796432 2.082774 27 C 1.509151 2.588789 3.670834 3.620738 2.419059 28 C 2.534029 3.381269 4.331743 4.045845 2.830380 29 C 3.814292 4.613565 5.676280 5.439232 4.203600 30 C 4.315473 5.148128 6.366385 6.300161 5.028144 31 C 3.805691 4.668052 5.939826 6.038771 4.809706 32 C 2.517762 3.455707 4.671392 4.819658 3.666939 33 H 2.711747 3.540181 4.690551 4.997239 4.001428 34 H 4.669394 5.478407 6.774098 6.961488 5.761754 35 H 5.402261 6.197808 7.432759 7.362949 6.085254 36 H 4.683855 5.398039 6.361339 6.018984 4.845807 37 H 2.730466 3.410003 4.066804 3.564797 2.504764 6 7 8 9 10 6 C 0.000000 7 H 1.094481 0.000000 8 H 1.094714 1.780185 0.000000 9 H 1.094044 1.778586 1.777337 0.000000 10 C 2.546089 2.775374 2.831283 3.486499 0.000000 11 H 3.486460 3.791667 3.801350 4.305968 1.094036 12 H 2.775515 3.074981 2.618974 3.791872 1.094473 13 H 2.831072 2.618585 3.250036 3.801119 1.094711 14 H 3.259363 3.869697 4.103161 2.730053 4.188874 15 C 4.664428 5.066367 5.564783 4.513648 4.462859 16 C 5.259509 5.487440 6.157254 5.354770 4.432617 17 C 6.635258 6.812897 7.548810 6.687706 5.743346 18 C 7.394808 7.647186 8.326956 7.257941 6.836101 19 C 6.987687 7.354085 7.903233 6.665229 6.858221 20 C 5.694675 6.142548 6.584835 5.323148 5.803662 21 H 5.667208 6.208494 6.501146 5.113597 6.179281 22 H 7.823957 8.219298 8.726978 7.395597 7.866585 23 H 8.464876 8.683174 9.403241 8.331139 7.832219 24 H 7.258601 7.342955 8.150863 7.433507 6.072442 25 H 4.850840 4.985546 5.698536 5.160360 3.630237 26 H 4.189279 4.931089 4.643001 4.395794 3.263751 27 C 4.460160 5.426294 4.787749 4.200805 4.666190 28 C 4.428235 5.466890 4.579319 3.957819 5.259649 29 C 5.738386 6.775337 5.818386 5.175380 6.635440 30 C 6.831831 7.851810 6.987991 6.323959 7.396220 31 C 6.855058 7.826921 7.128294 6.480534 6.990312 32 C 5.801299 6.725335 6.156206 5.556256 5.697592 33 H 6.178071 7.014611 6.610392 6.058430 5.671250 34 H 7.863705 8.812276 8.161700 7.513507 7.827120 35 H 7.827597 8.851645 7.942536 7.271697 8.466216 36 H 6.066942 7.094342 6.034731 5.419519 7.258052 37 H 3.625082 4.677086 3.676096 3.106001 4.849345 11 12 13 14 15 11 H 0.000000 12 H 1.778614 0.000000 13 H 1.777373 1.780179 0.000000 14 H 4.396919 4.930039 4.642220 0.000000 15 C 4.204897 5.428553 4.790775 2.148137 0.000000 16 C 3.963363 5.471155 4.584401 3.394808 1.400327 17 C 5.181683 6.780361 5.824202 4.550279 2.425259 18 C 6.329926 7.855950 6.992967 4.804806 2.807061 19 C 6.485604 7.829623 7.131966 4.023004 2.428108 20 C 5.560419 6.727082 6.158905 2.642336 1.400187 21 H 6.061546 7.014955 6.611836 2.416274 2.155058 22 H 7.518435 8.814586 8.165072 4.707922 3.409631 23 H 7.278051 8.856256 7.947940 5.870979 3.893886 24 H 5.426081 7.100226 6.041305 5.498859 3.407270 25 H 3.111605 4.682264 3.682249 3.721731 2.148875 26 H 2.735778 3.873936 4.107594 3.051146 2.689539 27 C 4.517229 5.067600 5.566316 2.689487 3.381492 28 C 5.356904 5.486955 6.156797 3.059842 4.408705 29 C 6.690209 6.812390 7.548310 4.190904 5.438509 30 C 7.261813 7.647952 8.327931 4.868591 5.640416 31 C 6.670243 7.356107 7.905775 4.645786 4.882218 32 C 5.328197 6.144901 6.587805 3.659869 3.702741 33 H 5.119667 6.211974 6.505623 4.001436 3.429716 34 H 7.401200 8.221867 8.730256 5.527109 5.453022 35 H 8.335091 8.683845 9.404082 5.858816 6.629962 36 H 7.435323 7.341652 8.149398 4.838526 6.324337 37 H 5.160650 4.983347 5.696300 2.978466 4.687245 16 17 18 19 20 16 C 0.000000 17 C 1.394874 0.000000 18 C 2.420846 1.396596 0.000000 19 C 2.790288 2.413957 1.395799 0.000000 20 C 2.413754 2.785816 2.418185 1.395516 0.000000 21 H 3.399241 3.873072 3.402440 2.154367 1.087267 22 H 3.877092 3.401302 2.157407 1.086827 2.152703 23 H 3.405884 2.158253 1.086830 2.157339 3.403935 24 H 2.151564 1.087020 2.156807 3.400421 3.872796 25 H 1.085117 2.158446 3.406492 3.875242 3.394240 26 H 3.060964 4.192146 4.869192 4.645562 3.659313 27 C 4.409456 5.439383 5.640759 4.881691 3.701904 28 C 5.574864 6.650946 6.774070 5.855386 4.598099 29 C 6.650877 7.585959 7.506120 6.459753 5.332850 30 C 6.774600 7.506796 7.268014 6.226675 5.324721 31 C 5.856816 6.461489 6.227875 5.322613 4.574224 32 C 4.599776 5.334825 5.326224 4.574681 3.695491 33 H 4.049212 4.621656 4.659425 4.131528 3.484316 34 H 6.302623 6.704231 6.340538 5.496650 5.004264 35 H 7.771014 8.424633 8.076142 6.987335 6.187347 36 H 7.580129 8.551889 8.457127 7.356606 6.201908 37 H 5.834485 7.031045 7.275435 6.396308 5.051758 21 22 23 24 25 21 H 0.000000 22 H 2.476534 0.000000 23 H 4.300753 2.488225 0.000000 24 H 4.960037 4.301841 2.487142 0.000000 25 H 4.291298 4.961999 4.305465 2.483803 0.000000 26 H 4.000081 5.526565 5.859570 4.840107 2.980005 27 C 3.427750 5.452098 6.630398 6.325518 4.688348 28 C 4.046368 6.300768 7.770547 7.580551 5.835016 29 C 4.618335 6.701909 8.424019 8.552327 7.031520 30 C 4.656450 6.338622 8.076251 8.458308 7.276397 31 C 4.129590 5.495970 6.988715 7.358824 6.397941 32 C 3.482952 5.004168 6.188997 6.204241 5.053530 33 H 3.577030 4.642342 5.460885 5.405556 4.521879 34 H 4.641012 5.543006 6.966219 7.550471 6.911359 35 H 5.457765 6.964029 8.816558 9.381409 8.317524 36 H 5.401969 7.547624 9.380232 9.533846 7.935255 37 H 4.519289 6.909447 8.316597 7.935037 5.962252 26 27 28 29 30 26 H 0.000000 27 C 2.148204 0.000000 28 C 3.395084 1.400451 0.000000 29 C 4.550528 2.425270 1.394759 0.000000 30 C 4.805069 2.807066 2.420840 1.396707 0.000000 31 C 4.023258 2.428125 2.790303 2.413973 1.395696 32 C 2.642381 1.400086 2.413762 2.785818 2.418176 33 H 2.416213 2.155004 3.399291 3.873070 3.402384 34 H 4.708085 3.409605 3.877106 3.401359 2.157358 35 H 5.871300 3.893892 3.405819 2.158287 1.086831 36 H 5.499203 3.407349 2.151538 1.087019 2.156830 37 H 3.721778 2.148888 1.085126 2.158445 3.406571 31 32 33 34 35 31 C 0.000000 32 C 1.395622 0.000000 33 H 2.154412 1.087265 0.000000 34 H 1.086826 2.152762 2.476509 0.000000 35 H 2.157306 3.403984 4.300761 2.488282 0.000000 36 H 3.400369 3.872798 4.960035 4.301820 2.487033 37 H 3.875258 3.394169 4.291254 4.962012 4.305493 36 37 36 H 0.000000 37 H 2.483963 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.541301 -0.562117 -0.558054 2 6 0 -0.540912 -0.563083 0.556529 3 8 0 -1.047240 -1.892195 0.465829 4 6 0 0.002170 -2.750699 0.000116 5 8 0 1.049343 -1.890735 -0.468129 6 6 0 0.555235 -3.590764 1.148441 7 1 0 -0.212767 -4.274057 1.524169 8 1 0 1.414660 -4.177836 0.809129 9 1 0 0.878119 -2.941023 1.967292 10 6 0 -0.548695 -3.595292 -1.145875 11 1 0 -0.873658 -2.948506 -1.966229 12 1 0 0.221266 -4.277232 -1.520025 13 1 0 -1.406281 -4.184065 -0.804868 14 1 0 -0.039489 -0.408241 1.524346 15 6 0 -1.646410 0.450092 0.386119 16 6 0 -2.755434 0.180850 -0.425355 17 6 0 -3.744772 1.146517 -0.610751 18 6 0 -3.635823 2.393962 0.007709 19 6 0 -2.533629 2.668478 0.818920 20 6 0 -1.547620 1.699624 1.010166 21 1 0 -0.693507 1.914564 1.647694 22 1 0 -2.443874 3.633741 1.310249 23 1 0 -4.408501 3.144600 -0.136210 24 1 0 -4.605084 0.922680 -1.236348 25 1 0 -2.845646 -0.795846 -0.889473 26 1 0 0.039625 -0.407562 -1.525774 27 6 0 1.645492 0.452315 -0.387098 28 6 0 2.754103 0.184382 0.425586 29 6 0 3.741989 1.151170 0.612020 30 6 0 3.632175 2.398578 -0.006611 31 6 0 2.530679 2.671694 -0.819064 32 6 0 1.545955 1.701583 -1.011329 33 1 0 0.692397 1.915487 -1.649943 34 1 0 2.440336 3.636743 -1.310704 35 1 0 4.403780 3.150127 0.138308 36 1 0 4.601925 0.928524 1.238558 37 1 0 2.845048 -0.792392 0.889416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140374 0.3574937 0.2138451 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2420576570 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000282 -0.000020 0.001753 Ang= -0.20 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) = -809.099280511 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 0.000057043 0.000045840 -0.000065329 2 6 0.000020420 -0.000043970 0.000060363 3 8 -0.000024132 0.000012331 -0.000018718 4 6 -0.000005682 -0.000016193 0.000009981 5 8 -0.000037949 -0.000020340 0.000018380 6 6 0.000005511 0.000000269 -0.000000964 7 1 -0.000002306 -0.000005240 -0.000001311 8 1 0.000000486 0.000002026 0.000003857 9 1 0.000000043 -0.000001593 -0.000001841 10 6 0.000001557 0.000006037 -0.000002086 11 1 0.000000686 -0.000000088 0.000000369 12 1 -0.000004873 0.000001783 0.000000783 13 1 0.000002371 -0.000003009 -0.000003992 14 1 -0.000006838 0.000005970 -0.000014371 15 6 -0.000056096 0.000053368 0.000015165 16 6 -0.000001456 -0.000067925 0.000006684 17 6 0.000058810 0.000031087 -0.000031530 18 6 -0.000062356 0.000043326 0.000011413 19 6 0.000000357 -0.000076784 0.000023240 20 6 0.000059034 0.000039230 -0.000046494 21 1 -0.000001213 -0.000002355 0.000013868 22 1 0.000000748 0.000004205 -0.000001834 23 1 0.000004127 -0.000004139 -0.000006220 24 1 -0.000005131 -0.000000526 0.000004346 25 1 0.000008070 0.000015049 0.000002520 26 1 -0.000012817 -0.000010050 0.000010754 27 6 -0.000012421 0.000021729 -0.000001639 28 6 0.000023372 -0.000032578 0.000000763 29 6 -0.000025110 0.000000720 -0.000001662 30 6 0.000008725 0.000012642 0.000002775 31 6 0.000006035 -0.000004821 -0.000003861 32 6 0.000000608 -0.000006403 0.000009033 33 1 -0.000001287 -0.000000455 -0.000002875 34 1 -0.000000301 -0.000000208 0.000005961 35 1 0.000001004 -0.000000798 0.000000568 36 1 0.000004765 -0.000001030 -0.000005049 37 1 -0.000003802 0.000002894 0.000008954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076784 RMS 0.000023273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045461 RMS 0.000009967 Search for a local minimum. Step number 13 out of a maximum of 216 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 5 6 7 8 9 10 11 12 13 DE= -7.77D-07 DEPred=-7.72D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.02D-02 DXMaxT set to 2.10D+00 ITU= 0 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00254 0.00286 0.00351 0.00515 Eigenvalues --- 0.00936 0.01885 0.01995 0.02711 0.02793 Eigenvalues --- 0.02829 0.02836 0.02836 0.02847 0.02849 Eigenvalues --- 0.02854 0.02856 0.02860 0.02863 0.02865 Eigenvalues --- 0.02866 0.02870 0.02871 0.02898 0.04679 Eigenvalues --- 0.04882 0.05085 0.05569 0.05586 0.05606 Eigenvalues --- 0.05619 0.05885 0.06239 0.07630 0.08672 Eigenvalues --- 0.09067 0.09381 0.13650 0.15213 0.15763 Eigenvalues --- 0.15907 0.15922 0.15963 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16010 0.16036 0.16079 0.16097 Eigenvalues --- 0.16514 0.19674 0.20583 0.21973 0.21999 Eigenvalues --- 0.22004 0.22011 0.23492 0.23524 0.24968 Eigenvalues --- 0.25440 0.28013 0.28566 0.28794 0.31051 Eigenvalues --- 0.31832 0.31904 0.32131 0.32149 0.32174 Eigenvalues --- 0.32186 0.32218 0.32302 0.32906 0.33172 Eigenvalues --- 0.33218 0.33237 0.33271 0.33275 0.33298 Eigenvalues --- 0.33309 0.33330 0.33372 0.34880 0.37711 Eigenvalues --- 0.38963 0.41210 0.42838 0.50325 0.50427 Eigenvalues --- 0.50610 0.51079 0.53854 0.56169 0.56441 Eigenvalues --- 0.56527 0.56694 0.56893 0.57632 0.58886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.56260551D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52245 -0.85047 -0.13328 0.68197 -0.22067 Iteration 1 RMS(Cart)= 0.00157496 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93576 0.00002 0.00011 0.00004 0.00015 2.93591 R2 2.69339 -0.00005 -0.00012 -0.00008 -0.00020 2.69319 R3 2.08046 0.00000 0.00002 0.00000 0.00002 2.08047 R4 2.85188 -0.00001 0.00003 -0.00006 -0.00003 2.85185 R5 2.69320 -0.00003 -0.00005 -0.00003 -0.00008 2.69312 R6 2.08048 0.00000 0.00001 0.00000 0.00001 2.08048 R7 2.85198 -0.00003 0.00001 -0.00008 -0.00007 2.85191 R8 2.70909 -0.00001 0.00010 0.00000 0.00010 2.70919 R9 2.70921 0.00000 -0.00016 0.00001 -0.00015 2.70906 R10 2.88469 0.00000 -0.00007 0.00000 -0.00006 2.88463 R11 2.88459 0.00000 0.00006 -0.00001 0.00005 2.88464 R12 2.06827 0.00000 -0.00001 -0.00001 -0.00002 2.06825 R13 2.06871 0.00000 -0.00001 0.00000 0.00000 2.06870 R14 2.06744 0.00000 -0.00001 0.00000 -0.00001 2.06743 R15 2.06743 0.00000 0.00001 0.00000 0.00001 2.06744 R16 2.06825 0.00000 0.00001 0.00000 0.00000 2.06826 R17 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R18 2.64623 0.00003 0.00000 0.00008 0.00007 2.64631 R19 2.64597 -0.00004 -0.00004 -0.00005 -0.00009 2.64588 R20 2.63593 -0.00004 -0.00004 -0.00005 -0.00009 2.63584 R21 2.05057 0.00001 -0.00002 0.00003 0.00001 2.05059 R22 2.63918 0.00004 0.00002 0.00007 0.00009 2.63928 R23 2.05417 0.00000 0.00000 -0.00001 0.00000 2.05416 R24 2.63768 -0.00004 -0.00003 -0.00006 -0.00009 2.63759 R25 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R26 2.63714 0.00004 0.00005 0.00006 0.00011 2.63725 R27 2.05381 0.00000 -0.00001 0.00001 0.00000 2.05380 R28 2.05464 0.00000 0.00001 -0.00002 -0.00001 2.05463 R29 2.64647 -0.00003 -0.00005 0.00000 -0.00005 2.64641 R30 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R31 2.63571 0.00001 0.00001 0.00002 0.00003 2.63574 R32 2.05059 0.00000 -0.00001 0.00001 0.00000 2.05059 R33 2.63939 -0.00001 -0.00002 0.00000 -0.00002 2.63937 R34 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R35 2.63748 0.00001 0.00000 0.00002 0.00001 2.63750 R36 2.05381 0.00000 -0.00001 0.00000 0.00000 2.05381 R37 2.63734 -0.00001 -0.00001 0.00000 -0.00001 2.63734 R38 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R39 2.05463 0.00000 0.00000 -0.00001 -0.00001 2.05463 A1 1.77467 0.00000 -0.00015 0.00009 -0.00005 1.77462 A2 1.88945 -0.00001 0.00000 -0.00008 -0.00008 1.88937 A3 2.01399 -0.00001 -0.00001 -0.00007 -0.00008 2.01392 A4 1.92704 0.00001 0.00014 0.00007 0.00021 1.92724 A5 1.93762 0.00000 0.00003 0.00002 0.00004 1.93766 A6 1.91624 0.00000 -0.00001 -0.00002 -0.00003 1.91621 A7 1.77461 -0.00001 0.00008 -0.00004 0.00004 1.77465 A8 1.88950 -0.00001 -0.00011 -0.00003 -0.00014 1.88936 A9 2.01401 0.00000 -0.00009 -0.00004 -0.00013 2.01388 A10 1.92721 0.00001 -0.00001 0.00003 0.00002 1.92723 A11 1.93762 0.00000 0.00016 -0.00006 0.00010 1.93772 A12 1.91608 0.00001 -0.00002 0.00013 0.00011 1.91618 A13 1.89557 0.00000 0.00018 0.00003 0.00021 1.89578 A14 1.85623 0.00000 -0.00002 0.00004 0.00002 1.85625 A15 1.92879 -0.00001 -0.00013 -0.00001 -0.00014 1.92865 A16 1.88711 0.00001 0.00008 0.00003 0.00010 1.88721 A17 1.88721 0.00001 0.00002 0.00001 0.00003 1.88724 A18 1.92867 -0.00001 0.00010 -0.00008 0.00002 1.92869 A19 1.97253 0.00000 -0.00004 0.00001 -0.00004 1.97249 A20 1.89590 0.00000 -0.00012 -0.00008 -0.00019 1.89571 A21 1.92578 -0.00001 -0.00008 -0.00002 -0.00011 1.92568 A22 1.92452 0.00001 0.00005 0.00005 0.00009 1.92461 A23 1.92105 0.00000 -0.00003 -0.00004 -0.00007 1.92098 A24 1.89915 0.00000 0.00000 0.00001 0.00001 1.89916 A25 1.89750 0.00000 0.00004 0.00000 0.00004 1.89754 A26 1.89524 0.00000 0.00002 0.00002 0.00004 1.89528 A27 1.92093 0.00000 0.00010 -0.00004 0.00006 1.92100 A28 1.92572 -0.00001 -0.00001 -0.00002 -0.00003 1.92569 A29 1.92456 0.00001 0.00001 0.00002 0.00003 1.92459 A30 1.89756 0.00000 -0.00005 0.00001 -0.00004 1.89753 A31 1.89531 0.00000 -0.00005 0.00001 -0.00004 1.89527 A32 1.89916 0.00000 0.00000 0.00001 0.00001 1.89916 A33 2.11353 -0.00003 -0.00004 -0.00006 -0.00010 2.11343 A34 2.09104 0.00002 -0.00001 0.00006 0.00006 2.09110 A35 2.07800 0.00001 0.00003 0.00000 0.00003 2.07803 A36 2.10091 0.00000 0.00000 -0.00001 -0.00001 2.10090 A37 2.07917 -0.00001 -0.00007 -0.00004 -0.00011 2.07906 A38 2.10286 0.00001 0.00007 0.00004 0.00011 2.10297 A39 2.09922 0.00000 -0.00001 0.00000 -0.00001 2.09921 A40 2.08895 0.00001 0.00003 0.00004 0.00006 2.08902 A41 2.09500 -0.00001 -0.00002 -0.00004 -0.00005 2.09495 A42 2.08821 0.00000 0.00001 0.00000 0.00001 2.08823 A43 2.09764 -0.00001 -0.00004 -0.00002 -0.00006 2.09758 A44 2.09731 0.00000 0.00002 0.00002 0.00004 2.09736 A45 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A46 2.09743 0.00001 0.00002 0.00002 0.00004 2.09747 A47 2.09013 0.00000 -0.00001 -0.00002 -0.00004 2.09009 A48 2.10439 -0.00001 -0.00003 0.00001 -0.00002 2.10437 A49 2.08653 0.00001 0.00005 0.00001 0.00006 2.08660 A50 2.09226 0.00000 -0.00002 -0.00002 -0.00004 2.09222 A51 2.11335 0.00000 -0.00001 0.00001 0.00000 2.11335 A52 2.09123 -0.00001 -0.00002 -0.00003 -0.00005 2.09118 A53 2.07798 0.00001 0.00003 0.00002 0.00005 2.07803 A54 2.10092 0.00000 -0.00001 -0.00001 -0.00002 2.10090 A55 2.07900 0.00000 -0.00001 0.00002 0.00001 2.07901 A56 2.10302 0.00000 0.00003 -0.00001 0.00001 2.10303 A57 2.09922 0.00000 0.00000 -0.00001 -0.00001 2.09921 A58 2.08908 0.00000 -0.00001 0.00000 -0.00001 2.08907 A59 2.09488 0.00000 0.00001 0.00001 0.00002 2.09490 A60 2.08823 0.00000 0.00000 0.00001 0.00001 2.08823 A61 2.09753 0.00000 -0.00001 0.00000 0.00000 2.09752 A62 2.09741 0.00000 0.00001 -0.00001 -0.00001 2.09740 A63 2.09558 0.00000 0.00001 -0.00001 0.00001 2.09558 A64 2.09750 0.00000 0.00001 0.00000 0.00001 2.09751 A65 2.09007 0.00000 -0.00003 0.00001 -0.00002 2.09005 A66 2.10441 -0.00001 -0.00003 0.00000 -0.00004 2.10437 A67 2.08660 0.00000 0.00007 -0.00002 0.00005 2.08664 A68 2.09218 0.00000 -0.00003 0.00003 -0.00001 2.09217 D1 -0.62153 0.00000 -0.00002 0.00005 0.00003 -0.62149 D2 1.40864 0.00000 -0.00003 0.00005 0.00002 1.40866 D3 -2.72000 0.00000 -0.00022 0.00017 -0.00005 -2.72004 D4 1.40845 0.00000 0.00007 0.00014 0.00021 1.40866 D5 -2.84457 0.00001 0.00005 0.00014 0.00019 -2.84438 D6 -0.69002 0.00001 -0.00013 0.00026 0.00013 -0.68989 D7 -2.72002 -0.00001 0.00005 0.00000 0.00005 -2.71997 D8 -0.68985 -0.00001 0.00003 0.00001 0.00004 -0.68982 D9 1.46470 0.00000 -0.00015 0.00013 -0.00003 1.46467 D10 0.51377 0.00000 0.00135 0.00002 0.00137 0.51514 D11 -1.48858 0.00001 0.00137 0.00004 0.00141 -1.48717 D12 2.66519 0.00000 0.00127 0.00000 0.00127 2.66646 D13 1.45885 0.00001 0.00043 0.00040 0.00083 1.45968 D14 -1.64444 0.00001 0.00042 0.00050 0.00092 -1.64352 D15 -0.54812 0.00001 0.00060 0.00032 0.00091 -0.54720 D16 2.63178 0.00001 0.00059 0.00041 0.00100 2.63278 D17 -2.68382 -0.00001 0.00042 0.00023 0.00064 -2.68317 D18 0.49608 -0.00001 0.00041 0.00032 0.00073 0.49681 D19 0.51612 0.00000 -0.00132 -0.00014 -0.00146 0.51465 D20 -1.48633 0.00001 -0.00122 -0.00010 -0.00133 -1.48765 D21 2.66752 -0.00001 -0.00130 -0.00024 -0.00154 2.66598 D22 1.46014 0.00000 0.00073 -0.00020 0.00053 1.46067 D23 -1.64342 0.00000 0.00113 -0.00031 0.00083 -1.64259 D24 -0.54677 0.00001 0.00057 -0.00008 0.00049 -0.54628 D25 2.63286 0.00001 0.00097 -0.00018 0.00079 2.63365 D26 -2.68258 -0.00001 0.00049 -0.00016 0.00033 -2.68225 D27 0.49704 -0.00001 0.00090 -0.00027 0.00063 0.49767 D28 -0.21744 0.00000 0.00216 0.00013 0.00229 -0.21515 D29 1.82687 0.00001 0.00210 0.00016 0.00226 1.82913 D30 -2.28906 0.00000 0.00201 0.00018 0.00219 -2.28687 D31 -0.21366 -0.00001 -0.00220 -0.00009 -0.00229 -0.21595 D32 -2.28548 0.00000 -0.00204 -0.00010 -0.00215 -2.28762 D33 1.83046 0.00000 -0.00207 -0.00007 -0.00214 1.82832 D34 1.13200 0.00000 -0.00038 -0.00015 -0.00053 1.13147 D35 -3.05273 0.00000 -0.00040 -0.00013 -0.00053 -3.05326 D36 -0.96216 0.00000 -0.00036 -0.00011 -0.00047 -0.96263 D37 -3.12610 0.00000 -0.00047 -0.00010 -0.00056 -3.12666 D38 -1.02765 0.00000 -0.00049 -0.00008 -0.00056 -1.02821 D39 1.06292 0.00000 -0.00045 -0.00006 -0.00050 1.06242 D40 -0.98539 -0.00001 -0.00035 -0.00018 -0.00054 -0.98593 D41 1.11306 -0.00001 -0.00038 -0.00016 -0.00054 1.11252 D42 -3.07956 0.00000 -0.00033 -0.00014 -0.00048 -3.08003 D43 1.06238 0.00000 0.00019 -0.00002 0.00017 1.06254 D44 -3.12668 0.00000 0.00018 -0.00004 0.00015 -3.12653 D45 -1.02823 0.00000 0.00018 -0.00003 0.00016 -1.02808 D46 -0.96258 0.00000 0.00012 -0.00005 0.00007 -0.96252 D47 1.13155 0.00000 0.00011 -0.00007 0.00005 1.13160 D48 -3.05319 0.00000 0.00011 -0.00005 0.00006 -3.05314 D49 -3.08002 0.00000 0.00005 -0.00001 0.00004 -3.07998 D50 -0.98589 0.00000 0.00004 -0.00003 0.00002 -0.98587 D51 1.11255 0.00000 0.00004 -0.00001 0.00003 1.11258 D52 -3.10095 0.00001 0.00039 -0.00006 0.00034 -3.10061 D53 0.06432 0.00001 0.00057 -0.00006 0.00051 0.06483 D54 0.00289 0.00000 -0.00001 0.00005 0.00004 0.00293 D55 -3.11502 0.00000 0.00016 0.00005 0.00021 -3.11481 D56 3.09526 -0.00001 -0.00042 0.00006 -0.00036 3.09491 D57 -0.04493 -0.00001 -0.00052 0.00005 -0.00047 -0.04540 D58 -0.00907 0.00000 -0.00002 -0.00004 -0.00006 -0.00913 D59 3.13391 0.00000 -0.00012 -0.00005 -0.00017 3.13374 D60 0.00429 0.00000 0.00007 -0.00003 0.00004 0.00433 D61 -3.13270 0.00000 0.00008 -0.00003 0.00005 -3.13265 D62 3.12188 0.00000 -0.00011 -0.00003 -0.00014 3.12175 D63 -0.01511 0.00000 -0.00009 -0.00003 -0.00013 -0.01524 D64 -0.00535 0.00000 -0.00010 0.00000 -0.00010 -0.00544 D65 -3.13952 0.00000 -0.00006 -0.00006 -0.00012 -3.13964 D66 3.13163 0.00000 -0.00011 0.00000 -0.00011 3.13152 D67 -0.00254 0.00000 -0.00007 -0.00006 -0.00013 -0.00267 D68 -0.00081 0.00000 0.00006 0.00001 0.00008 -0.00073 D69 -3.13369 0.00000 0.00006 0.00001 0.00007 -3.13362 D70 3.13337 0.00000 0.00002 0.00007 0.00010 3.13346 D71 0.00049 0.00000 0.00002 0.00007 0.00009 0.00058 D72 0.00808 0.00000 -0.00001 0.00001 0.00000 0.00808 D73 -3.13491 0.00000 0.00010 0.00002 0.00012 -3.13480 D74 3.14099 0.00000 0.00000 0.00002 0.00001 3.14101 D75 -0.00200 0.00000 0.00010 0.00003 0.00013 -0.00187 D76 -3.10050 0.00000 -0.00004 0.00003 -0.00001 -3.10051 D77 0.06514 0.00000 -0.00023 0.00006 -0.00017 0.06497 D78 0.00307 0.00000 -0.00003 -0.00007 -0.00010 0.00297 D79 -3.11448 0.00000 -0.00022 -0.00004 -0.00026 -3.11474 D80 3.09485 0.00000 0.00000 -0.00005 -0.00005 3.09481 D81 -0.04547 0.00000 -0.00006 0.00000 -0.00006 -0.04553 D82 -0.00921 0.00000 0.00000 0.00004 0.00004 -0.00917 D83 3.13365 0.00000 -0.00007 0.00009 0.00002 3.13368 D84 0.00424 0.00000 0.00004 0.00004 0.00008 0.00432 D85 -3.13281 0.00000 0.00005 0.00008 0.00013 -3.13268 D86 3.12146 0.00000 0.00022 0.00002 0.00024 3.12170 D87 -0.01559 0.00001 0.00024 0.00006 0.00029 -0.01530 D88 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D89 -3.13966 0.00000 -0.00002 -0.00002 -0.00004 -3.13971 D90 3.13157 0.00000 -0.00001 -0.00004 -0.00005 3.13152 D91 -0.00263 0.00000 -0.00004 -0.00006 -0.00009 -0.00272 D92 -0.00064 0.00000 -0.00003 -0.00002 -0.00006 -0.00070 D93 -3.13344 0.00000 -0.00005 -0.00008 -0.00013 -3.13357 D94 3.13355 0.00000 -0.00001 -0.00001 -0.00002 3.13354 D95 0.00076 0.00000 -0.00003 -0.00006 -0.00009 0.00067 D96 0.00804 0.00000 0.00004 0.00000 0.00004 0.00808 D97 -3.13482 0.00000 0.00010 -0.00005 0.00005 -3.13477 D98 3.14088 0.00000 0.00005 0.00006 0.00011 3.14099 D99 -0.00199 0.00000 0.00012 0.00001 0.00013 -0.00186 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005839 0.001800 NO RMS Displacement 0.001575 0.001200 NO Predicted change in Energy=-4.066364D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105207 0.027780 0.040048 2 6 0 -0.050634 0.010960 1.592617 3 8 0 1.352660 0.075317 1.832698 4 6 0 1.969646 0.788031 0.752559 5 8 0 0.978391 0.897400 -0.277288 6 6 0 2.354518 2.197978 1.193083 7 1 0 3.123354 2.156814 1.970942 8 1 0 2.742516 2.768301 0.343034 9 1 0 1.478939 2.718698 1.591994 10 6 0 3.161467 -0.030444 0.262843 11 1 0 2.823641 -1.006352 -0.098267 12 1 0 3.669940 0.489888 -0.554828 13 1 0 3.874356 -0.187807 1.078572 14 1 0 -0.546201 0.920832 1.964942 15 6 0 -0.656833 -1.205721 2.248203 16 6 0 0.079171 -2.387284 2.400621 17 6 0 -0.511271 -3.518199 2.964496 18 6 0 -1.844865 -3.484223 3.378006 19 6 0 -2.583794 -2.309372 3.230255 20 6 0 -1.990692 -1.175738 2.672826 21 1 0 -2.567350 -0.260323 2.565028 22 1 0 -3.619977 -2.271109 3.555912 23 1 0 -2.302875 -4.365748 3.818845 24 1 0 0.072766 -4.427005 3.085242 25 1 0 1.120235 -2.404097 2.095017 26 1 0 0.100634 -0.990890 -0.323284 27 6 0 -1.396469 0.531907 -0.556600 28 6 0 -1.629209 1.902721 -0.723580 29 6 0 -2.847240 2.354555 -1.231167 30 6 0 -3.849061 1.443419 -1.573139 31 6 0 -3.623190 0.075741 -1.410575 32 6 0 -2.401637 -0.376546 -0.909579 33 1 0 -2.226746 -1.442990 -0.790214 34 1 0 -4.393950 -0.641223 -1.680909 35 1 0 -4.796929 1.797125 -1.970174 36 1 0 -3.013029 3.420604 -1.364060 37 1 0 -0.841658 2.606273 -0.474028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553619 0.000000 3 O 2.311110 1.425137 0.000000 4 C 2.321781 2.321868 1.433644 0.000000 5 O 1.425175 2.311106 2.295199 1.433574 0.000000 6 C 3.476995 3.275276 2.432800 1.526479 2.397336 7 H 4.322585 3.849937 2.736256 2.165425 3.352839 8 H 3.963809 4.118989 3.376827 2.164834 2.645224 9 H 3.486989 3.109894 2.657320 2.161694 2.657422 10 C 3.274780 3.476724 2.397376 1.526486 2.432788 11 H 3.109133 3.486469 2.657521 2.161717 2.657305 12 H 3.849565 4.322449 3.352899 2.165444 2.736335 13 H 4.118487 3.963496 2.645164 2.164824 3.376781 14 H 2.167311 1.100945 2.082801 2.795890 2.711554 15 C 2.588777 1.509166 2.419041 3.620827 3.670855 16 C 3.382135 2.534028 2.829967 4.046311 4.332314 17 C 4.614244 3.814342 4.203399 5.439782 5.676774 18 C 5.148061 4.315458 5.028167 6.300446 6.366362 19 C 4.667237 3.805615 4.809946 6.038767 5.939311 20 C 3.454711 2.517723 3.667282 4.819553 4.670816 21 H 3.538457 2.711648 4.001930 4.996842 4.689495 22 H 5.477207 4.669323 5.762143 6.961394 6.773319 23 H 6.197753 5.402245 6.085291 7.363286 7.432747 24 H 5.399073 4.683876 4.845400 6.019649 6.362079 25 H 3.411544 2.730539 2.504062 3.565582 4.067903 26 H 1.100940 2.167317 2.711572 2.795569 2.082838 27 C 1.509136 2.588781 3.670821 3.620805 2.418999 28 C 2.533992 3.381630 4.331917 4.046391 2.830092 29 C 3.814265 4.613805 5.676385 5.439812 4.203407 30 C 4.315420 5.148009 6.366265 6.300457 5.028087 31 C 3.805629 4.667602 5.939520 6.038735 4.809782 32 C 2.517710 3.455193 4.671082 4.819446 3.667058 33 H 2.711720 3.539395 4.690103 4.996730 4.001677 34 H 4.669323 5.477746 6.773654 6.961314 5.761905 35 H 5.402206 6.197675 7.432624 7.363293 6.085202 36 H 4.683824 5.398462 6.361560 6.019765 4.845520 37 H 2.730433 3.410629 4.067156 3.565663 2.504303 6 7 8 9 10 6 C 0.000000 7 H 1.094472 0.000000 8 H 1.094711 1.780180 0.000000 9 H 1.094038 1.778599 1.777354 0.000000 10 C 2.546051 2.775456 2.831065 3.486449 0.000000 11 H 3.486458 3.791711 3.801228 4.305950 1.094040 12 H 2.775445 3.075209 2.618671 3.791691 1.094475 13 H 2.831076 2.618697 3.249716 3.801236 1.094710 14 H 3.262061 3.872121 4.106019 2.733607 4.189138 15 C 4.665477 5.066884 5.565796 4.515882 4.461204 16 C 5.259276 5.486392 6.156877 5.355771 4.430050 17 C 6.635158 6.812005 7.548461 6.689064 5.740415 18 C 7.395682 7.647504 8.327615 7.260422 6.833460 19 C 6.989507 7.355557 7.904960 6.668672 6.856171 20 C 5.696705 6.144266 6.586853 5.326647 5.802108 21 H 5.670121 6.211248 6.504191 5.117990 6.178369 22 H 7.826257 8.221383 8.729235 7.399601 7.864659 23 H 8.465721 8.683462 9.403823 8.333688 7.829370 24 H 7.257896 7.341282 8.149828 7.434257 6.069247 25 H 4.849333 4.982949 5.696924 5.159916 3.627357 26 H 4.189062 4.930350 4.642740 4.396483 3.261089 27 C 4.461736 5.427484 4.789780 4.203152 4.665030 28 C 4.430672 5.469174 4.582453 3.960844 5.259347 29 C 5.741062 6.777949 5.821912 5.178674 6.635122 30 C 6.834159 7.853917 6.991131 6.327084 7.395310 31 C 6.856815 7.828242 7.130725 6.483237 6.988789 32 C 5.802617 6.726131 6.158036 5.558532 5.695830 33 H 6.178842 7.014709 6.611564 6.060253 5.668955 34 H 7.865285 8.813335 8.163966 7.516102 7.825314 35 H 7.830075 8.853962 7.945901 7.274947 8.465367 36 H 6.069955 7.097506 6.038705 5.422979 7.258164 37 H 3.627879 4.679873 3.679694 3.109061 4.849770 11 12 13 14 15 11 H 0.000000 12 H 1.778597 0.000000 13 H 1.777349 1.780183 0.000000 14 H 4.396215 4.930598 4.642851 0.000000 15 C 4.202304 5.427065 4.789139 2.148186 0.000000 16 C 3.960243 5.468676 4.581369 3.394781 1.400366 17 C 5.177984 6.777383 5.820820 4.550310 2.425246 18 C 6.326077 7.853267 6.990225 4.804975 2.807035 19 C 6.482073 7.827637 7.130111 4.023310 2.428097 20 C 5.557467 6.725683 6.157633 2.642585 1.400137 21 H 6.059082 7.014279 6.611384 2.416666 2.155048 22 H 7.514841 8.812728 8.163479 4.708266 3.409601 23 H 7.273958 8.853289 7.944965 5.871183 3.893860 24 H 5.422445 7.096873 6.037352 5.498868 3.407289 25 H 3.108983 4.679511 3.678353 3.721436 2.148847 26 H 2.732332 3.871210 4.105012 3.051074 2.689322 27 C 4.515045 5.066583 5.565373 2.689311 3.381321 28 C 5.355520 5.486853 6.156890 3.060255 4.409016 29 C 6.688650 6.812345 7.548401 4.191116 5.438701 30 C 7.259585 7.647323 8.327283 4.868264 5.640117 31 C 6.667436 7.354833 7.904335 4.645014 4.881401 32 C 5.325261 6.143338 6.586081 3.659057 3.701819 33 H 5.116234 6.209857 6.503176 4.000346 3.428251 34 H 7.398087 8.220328 8.728414 5.526067 5.451846 35 H 8.332863 8.683314 9.403510 5.858473 6.629645 36 H 7.434170 7.342072 8.150040 4.839045 6.324791 37 H 5.160104 4.983987 5.697214 2.979360 4.687857 16 17 18 19 20 16 C 0.000000 17 C 1.394828 0.000000 18 C 2.420840 1.396645 0.000000 19 C 2.790295 2.413969 1.395751 0.000000 20 C 2.413767 2.785836 2.418191 1.395573 0.000000 21 H 3.399274 3.873086 3.402418 2.154391 1.087262 22 H 3.877098 3.401332 2.157387 1.086826 2.152731 23 H 3.405851 2.158262 1.086830 2.157322 3.403966 24 H 2.151560 1.087017 2.156816 3.400399 3.872813 25 H 1.085123 2.158478 3.406545 3.875252 3.394201 26 H 3.061051 4.191803 4.868389 4.644587 3.658481 27 C 4.409574 5.439214 5.640166 4.880869 3.701127 28 C 5.575243 6.651170 6.774118 5.855406 4.598168 29 C 6.651225 7.586144 7.506034 6.459560 5.332711 30 C 6.774663 7.506572 7.267206 6.225507 5.323696 31 C 5.856550 6.460781 6.226258 5.320377 4.572243 32 C 4.599445 5.334034 5.324569 4.572442 3.693400 33 H 4.048503 4.620302 4.656879 4.128229 3.481349 34 H 6.302097 6.703131 6.338225 5.493534 5.001635 35 H 7.771067 8.424399 8.075292 6.986111 6.186301 36 H 7.580639 8.552320 8.457448 7.356942 6.202256 37 H 5.834993 7.031484 7.275901 6.396900 5.052383 21 22 23 24 25 21 H 0.000000 22 H 2.476517 0.000000 23 H 4.300758 2.488253 0.000000 24 H 4.960048 4.301833 2.487085 0.000000 25 H 4.291266 4.962007 4.305501 2.483927 0.000000 26 H 3.999276 5.525401 5.858647 4.840012 2.980759 27 C 3.426828 5.451022 6.629714 6.325541 4.688816 28 C 4.046457 6.300640 7.770531 7.580849 5.835462 29 C 4.618119 6.701493 8.423861 8.552624 7.032008 30 C 4.655099 6.336984 8.075308 8.458317 7.276858 31 C 4.127124 5.493060 6.986908 7.358477 6.398348 32 C 3.480497 5.001433 6.187203 6.203828 5.053924 33 H 3.573844 4.638500 5.458181 5.404745 4.522231 34 H 4.637837 5.538939 6.963618 7.549827 6.911699 35 H 5.456388 6.962282 8.815557 9.381415 8.317985 36 H 5.402369 7.547854 9.380517 9.534327 7.935756 37 H 4.520094 6.910017 8.317030 7.935463 5.962619 26 27 28 29 30 26 H 0.000000 27 C 2.148177 0.000000 28 C 3.394934 1.400422 0.000000 29 C 4.550408 2.425247 1.394775 0.000000 30 C 4.805006 2.807029 2.420837 1.396695 0.000000 31 C 4.023278 2.428095 2.790301 2.413975 1.395704 32 C 2.642445 1.400087 2.413773 2.785838 2.418186 33 H 2.416426 2.155030 3.399304 3.873086 3.402387 34 H 4.708152 3.409574 3.877102 3.401362 2.157372 35 H 5.871234 3.893854 3.405818 2.158274 1.086829 36 H 5.499035 3.407320 2.151544 1.087018 2.156832 37 H 3.721588 2.148867 1.085126 2.158467 3.406574 31 32 33 34 35 31 C 0.000000 32 C 1.395619 0.000000 33 H 2.154402 1.087261 0.000000 34 H 1.086825 2.152746 2.476477 0.000000 35 H 2.157308 3.403987 4.300754 2.488294 0.000000 36 H 3.400378 3.872815 4.960049 4.301834 2.487038 37 H 3.875259 3.394179 4.291267 4.962013 4.305501 36 37 36 H 0.000000 37 H 2.483977 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.540874 -0.562884 -0.557335 2 6 0 -0.541201 -0.562499 0.557495 3 8 0 -1.048761 -1.891136 0.467378 4 6 0 -0.000940 -2.750712 -0.000098 5 8 0 1.047620 -1.891860 -0.467033 6 6 0 0.550752 -3.593647 1.146739 7 1 0 -0.218659 -4.275754 1.521714 8 1 0 1.408750 -4.182148 0.806298 9 1 0 0.875326 -2.945760 1.966380 10 6 0 -0.553458 -3.592478 -1.147405 11 1 0 -0.877356 -2.943841 -1.966724 12 1 0 0.215259 -4.275180 -1.522728 13 1 0 -1.412066 -4.180270 -0.807285 14 1 0 -0.039326 -0.407789 1.525103 15 6 0 -1.645649 0.451725 0.386831 16 6 0 -2.755303 0.182958 -0.424006 17 6 0 -3.743504 1.149593 -0.610067 18 6 0 -3.632794 2.397608 0.007040 19 6 0 -2.530064 2.671610 0.817614 20 6 0 -1.545134 1.701718 1.009566 21 1 0 -0.690645 1.916274 1.646711 22 1 0 -2.438955 3.637256 1.307939 23 1 0 -4.404584 3.149035 -0.137519 24 1 0 -4.604348 0.926190 -1.235082 25 1 0 -2.846827 -0.794210 -0.886888 26 1 0 0.039106 -0.407981 -1.524963 27 6 0 1.645985 0.450591 -0.386781 28 6 0 2.754912 0.181492 0.425037 29 6 0 3.743705 1.147444 0.611111 30 6 0 3.634398 2.395163 -0.006956 31 6 0 2.532503 2.669457 -0.818485 32 6 0 1.546909 1.700176 -1.010452 33 1 0 0.693077 1.914991 -1.648388 34 1 0 2.442477 3.634805 -1.309593 35 1 0 4.406676 3.146069 0.137704 36 1 0 4.603950 0.923854 1.236885 37 1 0 2.845315 -0.795461 0.888597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140475 0.3575715 0.2138504 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2798365117 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000048 0.000534 Ang= -0.06 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) = -809.099280575 A.U. after 7 cycles NFock= 7 Conv=0.91D-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 0.000006424 0.000016135 -0.000026393 2 6 0.000003687 -0.000012271 0.000020209 3 8 -0.000000471 0.000005963 -0.000012112 4 6 0.000010973 -0.000001229 0.000010309 5 8 -0.000017381 -0.000013806 0.000009278 6 6 0.000000067 0.000000017 0.000000791 7 1 -0.000000304 -0.000001826 0.000000319 8 1 -0.000000420 0.000000687 0.000001573 9 1 -0.000000381 0.000000824 0.000000094 10 6 0.000002013 -0.000000184 -0.000000764 11 1 0.000000175 -0.000000175 0.000000555 12 1 -0.000001472 0.000000889 0.000000442 13 1 0.000001888 -0.000001580 -0.000001498 14 1 -0.000002267 0.000001619 -0.000003274 15 6 -0.000025146 0.000023975 -0.000002099 16 6 0.000001947 -0.000028621 0.000009044 17 6 0.000022839 0.000014311 -0.000014252 18 6 -0.000025477 0.000016660 0.000005436 19 6 0.000002639 -0.000028800 0.000007861 20 6 0.000024611 0.000010659 -0.000010580 21 1 -0.000000802 -0.000001090 0.000007712 22 1 -0.000000163 0.000002062 -0.000000720 23 1 0.000001887 -0.000001676 -0.000002094 24 1 -0.000001471 -0.000000923 0.000001489 25 1 -0.000000032 0.000003086 -0.000001646 26 1 0.000000247 -0.000004082 0.000002582 27 6 0.000000344 0.000008860 0.000000903 28 6 0.000008785 -0.000012305 0.000001008 29 6 -0.000012129 -0.000001187 -0.000002099 30 6 0.000004239 0.000008751 0.000002042 31 6 0.000005633 -0.000005575 0.000001266 32 6 -0.000009041 0.000000368 -0.000005083 33 1 0.000000786 -0.000000301 -0.000001515 34 1 -0.000001085 0.000000740 0.000000934 35 1 -0.000000155 -0.000000760 -0.000000524 36 1 0.000001434 -0.000000078 -0.000000933 37 1 -0.000002422 0.000000863 0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028800 RMS 0.000009106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019368 RMS 0.000004302 Search for a local minimum. Step number 14 out of a maximum of 216 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 5 6 7 8 9 10 11 12 13 14 DE= -6.46D-08 DEPred=-4.07D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 7.24D-03 DXMaxT set to 2.10D+00 ITU= 0 0 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00254 0.00283 0.00355 0.00545 Eigenvalues --- 0.00949 0.01866 0.01982 0.02624 0.02752 Eigenvalues --- 0.02819 0.02829 0.02836 0.02843 0.02849 Eigenvalues --- 0.02852 0.02855 0.02857 0.02860 0.02863 Eigenvalues --- 0.02866 0.02867 0.02870 0.02876 0.04671 Eigenvalues --- 0.04878 0.05074 0.05569 0.05585 0.05601 Eigenvalues --- 0.05618 0.05820 0.06101 0.07632 0.08659 Eigenvalues --- 0.08877 0.09497 0.13709 0.14874 0.15701 Eigenvalues --- 0.15777 0.15897 0.15950 0.15969 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16008 0.16016 0.16039 0.16087 Eigenvalues --- 0.16465 0.19573 0.20677 0.21971 0.21993 Eigenvalues --- 0.22001 0.22010 0.23492 0.23566 0.24653 Eigenvalues --- 0.25045 0.27924 0.28571 0.28817 0.31087 Eigenvalues --- 0.31830 0.31910 0.32134 0.32146 0.32173 Eigenvalues --- 0.32187 0.32216 0.32258 0.32506 0.33170 Eigenvalues --- 0.33218 0.33236 0.33271 0.33275 0.33300 Eigenvalues --- 0.33308 0.33331 0.33366 0.34154 0.37713 Eigenvalues --- 0.39038 0.40513 0.42142 0.50189 0.50425 Eigenvalues --- 0.50524 0.50733 0.51803 0.55679 0.56437 Eigenvalues --- 0.56466 0.56675 0.56716 0.56901 0.58929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.21360601D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11529 -0.02965 -0.20298 -0.04191 0.15926 Iteration 1 RMS(Cart)= 0.00077827 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93591 0.00002 0.00003 0.00002 0.00005 2.93597 R2 2.69319 -0.00001 -0.00006 0.00000 -0.00006 2.69313 R3 2.08047 0.00000 0.00000 0.00001 0.00001 2.08049 R4 2.85185 0.00000 0.00002 -0.00001 0.00001 2.85186 R5 2.69312 0.00000 0.00000 0.00002 0.00001 2.69313 R6 2.08048 0.00000 0.00001 0.00000 0.00000 2.08049 R7 2.85191 -0.00001 -0.00004 -0.00001 -0.00005 2.85186 R8 2.70919 -0.00001 -0.00005 0.00000 -0.00005 2.70914 R9 2.70906 0.00001 0.00003 0.00002 0.00005 2.70911 R10 2.88463 0.00000 0.00001 0.00000 0.00001 2.88464 R11 2.88464 0.00000 -0.00001 0.00001 0.00000 2.88464 R12 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R13 2.06870 0.00000 -0.00001 0.00000 0.00000 2.06870 R14 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R15 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R16 2.06826 0.00000 -0.00001 0.00000 0.00000 2.06825 R17 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R18 2.64631 0.00001 0.00003 0.00003 0.00006 2.64637 R19 2.64588 -0.00001 -0.00005 -0.00001 -0.00006 2.64581 R20 2.63584 -0.00002 -0.00005 -0.00001 -0.00006 2.63578 R21 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R22 2.63928 0.00002 0.00003 0.00002 0.00006 2.63933 R23 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R24 2.63759 -0.00002 -0.00005 -0.00001 -0.00006 2.63753 R25 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R26 2.63725 0.00001 0.00004 0.00001 0.00006 2.63731 R27 2.05380 0.00000 -0.00001 0.00000 0.00000 2.05380 R28 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 R29 2.64641 -0.00001 -0.00003 0.00001 -0.00002 2.64639 R30 2.64578 0.00001 -0.00001 0.00002 0.00001 2.64579 R31 2.63574 0.00001 0.00000 0.00001 0.00002 2.63576 R32 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R33 2.63937 -0.00001 -0.00001 0.00000 -0.00001 2.63936 R34 2.05417 0.00000 0.00000 0.00000 0.00000 2.05416 R35 2.63750 0.00000 0.00000 0.00001 0.00001 2.63750 R36 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R37 2.63734 0.00000 0.00000 0.00000 -0.00001 2.63733 R38 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R39 2.05463 0.00000 0.00000 0.00001 0.00000 2.05463 A1 1.77462 -0.00001 -0.00001 -0.00002 -0.00003 1.77458 A2 1.88937 0.00000 0.00001 -0.00004 -0.00003 1.88934 A3 2.01392 0.00001 -0.00002 0.00003 0.00001 2.01393 A4 1.92724 0.00000 0.00004 -0.00001 0.00003 1.92727 A5 1.93766 0.00000 0.00003 0.00002 0.00005 1.93771 A6 1.91621 0.00000 -0.00004 0.00002 -0.00002 1.91619 A7 1.77465 0.00000 -0.00003 -0.00001 -0.00005 1.77461 A8 1.88936 0.00000 -0.00006 0.00002 -0.00004 1.88932 A9 2.01388 0.00001 0.00007 -0.00002 0.00005 2.01393 A10 1.92723 0.00000 0.00003 0.00000 0.00003 1.92726 A11 1.93772 0.00000 -0.00002 0.00001 -0.00001 1.93771 A12 1.91618 0.00000 0.00001 0.00001 0.00001 1.91620 A13 1.89578 0.00000 -0.00003 0.00001 -0.00001 1.89577 A14 1.85625 0.00000 -0.00002 -0.00002 -0.00004 1.85621 A15 1.92865 0.00000 0.00000 -0.00002 -0.00002 1.92863 A16 1.88721 0.00000 0.00004 0.00001 0.00005 1.88726 A17 1.88724 0.00000 0.00003 0.00000 0.00003 1.88727 A18 1.92869 0.00000 -0.00004 0.00000 -0.00004 1.92865 A19 1.97249 0.00000 -0.00002 0.00002 0.00001 1.97250 A20 1.89571 0.00001 0.00003 0.00001 0.00005 1.89576 A21 1.92568 0.00000 -0.00003 -0.00001 -0.00003 1.92565 A22 1.92461 0.00000 0.00002 0.00001 0.00003 1.92464 A23 1.92098 0.00000 0.00002 -0.00001 0.00001 1.92098 A24 1.89916 0.00000 0.00000 0.00000 0.00001 1.89916 A25 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A26 1.89528 0.00000 -0.00001 0.00000 -0.00001 1.89527 A27 1.92100 0.00000 0.00000 -0.00001 -0.00001 1.92099 A28 1.92569 0.00000 -0.00003 -0.00001 -0.00004 1.92565 A29 1.92459 0.00000 0.00004 0.00001 0.00005 1.92464 A30 1.89753 0.00000 0.00000 0.00001 0.00000 1.89753 A31 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A32 1.89916 0.00000 0.00000 0.00000 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-0.00008 0.00002 -0.00005 -1.02827 D39 1.06242 0.00000 -0.00007 0.00003 -0.00004 1.06238 D40 -0.98593 0.00000 -0.00011 0.00003 -0.00008 -0.98601 D41 1.11252 0.00000 -0.00012 0.00004 -0.00007 1.11245 D42 -3.08003 0.00000 -0.00011 0.00005 -0.00006 -3.08009 D43 1.06254 0.00000 -0.00014 0.00001 -0.00013 1.06241 D44 -3.12653 0.00000 -0.00017 0.00000 -0.00016 -3.12669 D45 -1.02808 0.00000 -0.00016 0.00000 -0.00015 -1.02823 D46 -0.96252 0.00000 -0.00012 0.00003 -0.00010 -0.96261 D47 1.13160 0.00000 -0.00015 0.00002 -0.00012 1.13147 D48 -3.05314 0.00000 -0.00014 0.00002 -0.00012 -3.05325 D49 -3.07998 0.00000 -0.00012 0.00000 -0.00012 -3.08010 D50 -0.98587 0.00000 -0.00014 0.00000 -0.00014 -0.98601 D51 1.11258 0.00000 -0.00014 0.00000 -0.00014 1.11245 D52 -3.10061 0.00000 0.00010 -0.00004 0.00005 -3.10056 D53 0.06483 0.00000 0.00015 -0.00007 0.00008 0.06491 D54 0.00293 0.00000 0.00006 -0.00001 0.00005 0.00298 D55 -3.11481 0.00000 0.00011 -0.00003 0.00007 -3.11474 D56 3.09491 0.00000 -0.00011 0.00005 -0.00006 3.09485 D57 -0.04540 0.00000 -0.00017 0.00004 -0.00013 -0.04553 D58 -0.00913 0.00000 -0.00006 0.00002 -0.00005 -0.00918 D59 3.13374 0.00000 -0.00013 0.00001 -0.00012 3.13362 D60 0.00433 0.00000 0.00001 -0.00002 -0.00001 0.00432 D61 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D62 3.12175 0.00000 -0.00005 0.00001 -0.00004 3.12171 D63 -0.01524 0.00000 -0.00005 0.00003 -0.00002 -0.01526 D64 -0.00544 0.00000 -0.00006 0.00003 -0.00003 -0.00547 D65 -3.13964 0.00000 -0.00005 0.00000 -0.00005 -3.13969 D66 3.13152 0.00000 -0.00005 0.00001 -0.00004 3.13148 D67 -0.00267 0.00000 -0.00004 -0.00002 -0.00006 -0.00273 D68 -0.00073 0.00000 0.00005 -0.00003 0.00003 -0.00070 D69 -3.13362 0.00000 0.00005 -0.00002 0.00003 -3.13359 D70 3.13346 0.00000 0.00004 0.00001 0.00005 3.13351 D71 0.00058 0.00000 0.00004 0.00001 0.00005 0.00063 D72 0.00808 0.00000 0.00001 0.00000 0.00001 0.00809 D73 -3.13480 0.00000 0.00007 0.00001 0.00008 -3.13472 D74 3.14101 0.00000 0.00001 0.00000 0.00001 3.14101 D75 -0.00187 0.00000 0.00007 0.00000 0.00008 -0.00180 D76 -3.10051 0.00000 -0.00006 0.00000 -0.00006 -3.10057 D77 0.06497 0.00000 -0.00014 0.00005 -0.00009 0.06488 D78 0.00297 0.00000 0.00003 -0.00003 0.00000 0.00297 D79 -3.11474 0.00000 -0.00005 0.00002 -0.00003 -3.11477 D80 3.09481 0.00000 0.00005 -0.00001 0.00004 3.09485 D81 -0.04553 0.00000 -0.00001 0.00002 0.00001 -0.04552 D82 -0.00917 0.00000 -0.00004 0.00003 -0.00001 -0.00918 D83 3.13368 0.00000 -0.00010 0.00005 -0.00005 3.13363 D84 0.00432 0.00000 -0.00001 0.00001 0.00000 0.00433 D85 -3.13268 0.00000 0.00002 0.00003 0.00005 -3.13263 D86 3.12170 0.00000 0.00007 -0.00003 0.00003 3.12173 D87 -0.01530 0.00000 0.00010 -0.00002 0.00008 -0.01522 D88 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D89 -3.13971 0.00000 0.00000 0.00001 0.00001 -3.13969 D90 3.13152 0.00000 -0.00003 -0.00001 -0.00004 3.13148 D91 -0.00272 0.00000 -0.00003 0.00000 -0.00003 -0.00275 D92 -0.00070 0.00000 -0.00001 -0.00001 -0.00001 -0.00071 D93 -3.13357 0.00000 -0.00001 -0.00002 -0.00003 -3.13360 D94 3.13354 0.00000 -0.00001 -0.00001 -0.00002 3.13351 D95 0.00067 0.00000 -0.00001 -0.00002 -0.00004 0.00063 D96 0.00808 0.00000 0.00003 -0.00001 0.00002 0.00810 D97 -3.13477 0.00000 0.00009 -0.00003 0.00005 -3.13472 D98 3.14099 0.00000 0.00003 0.00000 0.00003 3.14102 D99 -0.00186 0.00000 0.00009 -0.00002 0.00007 -0.00179 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004287 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-1.826565D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105128 0.027693 0.040005 2 6 0 -0.050611 0.010929 1.592605 3 8 0 1.352699 0.075167 1.832670 4 6 0 1.969674 0.788050 0.752672 5 8 0 0.978465 0.897290 -0.277271 6 6 0 2.354247 2.198031 1.193364 7 1 0 3.122981 2.156898 1.971326 8 1 0 2.742265 2.768516 0.343436 9 1 0 1.478532 2.718570 1.592217 10 6 0 3.161678 -0.030157 0.262950 11 1 0 2.824060 -1.006135 -0.098167 12 1 0 3.669989 0.490314 -0.554730 13 1 0 3.874644 -0.187380 1.078640 14 1 0 -0.546111 0.920879 1.964837 15 6 0 -0.656898 -1.205632 2.248270 16 6 0 0.078670 -2.387647 2.399563 17 6 0 -0.511824 -3.518485 2.963460 18 6 0 -1.845070 -3.484017 3.378153 19 6 0 -2.583522 -2.308755 3.231579 20 6 0 -1.990327 -1.175158 2.674098 21 1 0 -2.566623 -0.259398 2.567297 22 1 0 -3.619393 -2.270083 3.558173 23 1 0 -2.303118 -4.365532 3.818973 24 1 0 0.071843 -4.427643 3.083337 25 1 0 1.119469 -2.404808 2.093066 26 1 0 0.100730 -0.991007 -0.323252 27 6 0 -1.396390 0.531744 -0.556723 28 6 0 -1.629246 1.902538 -0.723615 29 6 0 -2.847253 2.354302 -1.231343 30 6 0 -3.848929 1.443101 -1.573538 31 6 0 -3.622944 0.075428 -1.411054 32 6 0 -2.401417 -0.376779 -0.909933 33 1 0 -2.226422 -1.443220 -0.790680 34 1 0 -4.393604 -0.641587 -1.681538 35 1 0 -4.796772 1.796738 -1.970692 36 1 0 -3.013105 3.420345 -1.364203 37 1 0 -0.841823 2.606161 -0.473861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553648 0.000000 3 O 2.311096 1.425144 0.000000 4 C 2.321818 2.321843 1.433616 0.000000 5 O 1.425144 2.311075 2.295166 1.433601 0.000000 6 C 3.476943 3.275080 2.432768 1.526484 2.397389 7 H 4.322523 3.849714 2.736189 2.165406 3.352872 8 H 3.963815 4.118842 3.376809 2.164859 2.645327 9 H 3.486856 3.109598 2.657298 2.161704 2.657464 10 C 3.274916 3.476848 2.397398 1.526488 2.432779 11 H 3.109346 3.486669 2.657489 2.161713 2.657315 12 H 3.849576 4.322467 3.352888 2.165414 2.736223 13 H 4.118689 3.963724 2.645316 2.164862 3.376811 14 H 2.167308 1.100947 2.082829 2.795740 2.711445 15 C 2.588817 1.509139 2.419019 3.620837 3.670837 16 C 3.381592 2.533982 2.830190 4.046381 4.331960 17 C 4.613824 3.814279 4.203507 5.439822 5.676474 18 C 5.148081 4.315428 5.028125 6.300475 6.366343 19 C 4.667716 3.805629 4.809768 6.038773 5.939571 20 C 3.455326 2.517723 3.667035 4.819510 4.671118 21 H 3.539573 2.711718 4.001587 4.996799 4.690110 22 H 5.477896 4.669335 5.761881 6.961371 6.773712 23 H 6.197756 5.402214 6.085245 7.363312 7.432717 24 H 5.398445 4.683823 4.845623 6.019736 6.361647 25 H 3.410536 2.730445 2.504492 3.565648 4.067213 26 H 1.100946 2.167323 2.711486 2.795641 2.082834 27 C 1.509142 2.588819 3.670852 3.620855 2.419019 28 C 2.533988 3.381589 4.331959 4.046446 2.830177 29 C 3.814274 4.613815 5.676463 5.439876 4.203482 30 C 4.315431 5.148087 6.366351 6.300514 5.028115 31 C 3.805638 4.667729 5.939594 6.038784 4.809770 32 C 2.517721 3.455330 4.671136 4.819493 3.667031 33 H 2.711736 3.539598 4.690158 4.996772 4.001609 34 H 4.669333 5.477900 6.773729 6.961361 5.761877 35 H 5.402217 6.197762 7.432723 7.363352 6.085232 36 H 4.683825 5.398445 6.361640 6.019819 4.845602 37 H 2.730435 3.410503 4.067179 3.565729 2.504464 6 7 8 9 10 6 C 0.000000 7 H 1.094472 0.000000 8 H 1.094710 1.780182 0.000000 9 H 1.094039 1.778599 1.777349 0.000000 10 C 2.546064 2.775475 2.831070 3.486465 0.000000 11 H 3.486467 3.791693 3.801275 4.305958 1.094040 12 H 2.775484 3.075334 2.618698 3.791701 1.094473 13 H 2.831069 2.618688 3.249635 3.801271 1.094710 14 H 3.261651 3.871696 4.105621 2.733079 4.189104 15 C 4.665270 5.066635 5.565658 4.515510 4.461475 16 C 5.259431 5.486722 6.156981 5.355827 4.430329 17 C 6.635221 6.812204 7.548510 6.688997 5.740715 18 C 7.395488 7.647262 8.327504 7.260027 6.833825 19 C 6.989063 7.354895 7.904686 6.667968 6.856536 20 C 5.696166 6.143485 6.586500 5.325840 5.802398 21 H 5.669357 6.210094 6.503700 5.116870 6.178673 22 H 7.825647 8.220454 8.728844 7.398682 7.865030 23 H 8.465532 8.683228 9.403717 8.333296 7.829736 24 H 7.258162 7.341812 8.150025 7.434418 6.069559 25 H 4.849770 4.983778 5.697188 5.160308 3.627521 26 H 4.189085 4.930355 4.642865 4.396399 3.261330 27 C 4.461681 5.427419 4.789770 4.203014 4.665145 28 C 4.430614 5.469101 4.582425 3.960715 5.259427 29 C 5.741014 6.777888 5.821874 5.178571 6.635195 30 C 6.834110 7.853859 6.991090 6.326979 7.395389 31 C 6.856767 7.828188 7.130697 6.483124 6.988886 32 C 5.802573 6.726080 6.158026 5.558412 5.695948 33 H 6.178808 7.014674 6.611565 6.060147 5.669083 34 H 7.865239 8.813285 8.163942 7.515990 7.825418 35 H 7.830030 8.853910 7.945856 7.274856 8.465437 36 H 6.069899 7.097437 6.038642 5.422887 7.258205 37 H 3.627820 4.679792 3.679676 3.108916 4.849854 11 12 13 14 15 11 H 0.000000 12 H 1.778596 0.000000 13 H 1.777347 1.780182 0.000000 14 H 4.396296 4.930427 4.642915 0.000000 15 C 4.202693 5.427246 4.789545 2.148175 0.000000 16 C 3.960353 5.468828 4.582077 3.394949 1.400396 17 C 5.178184 6.777588 5.821504 4.550425 2.425249 18 C 6.326569 7.853582 6.990758 4.804983 2.807032 19 C 6.482744 7.827984 7.130448 4.023209 2.428098 20 C 5.558089 6.725943 6.157847 2.642382 1.400105 21 H 6.059849 7.014588 6.611444 2.416294 2.155037 22 H 7.515615 8.813107 8.163720 4.708080 3.409587 23 H 7.274441 8.853616 7.945509 5.871203 3.893856 24 H 5.422489 7.097076 6.038206 5.499054 3.407309 25 H 3.108604 4.679498 3.679271 3.721665 2.148858 26 H 2.732658 3.871370 4.105307 3.051076 2.689385 27 C 4.515256 5.066549 5.565550 2.689362 3.381318 28 C 5.355697 5.486783 6.157002 3.060165 4.408886 29 C 6.688828 6.812247 7.548514 4.191125 5.438611 30 C 7.259769 7.647215 8.327429 4.868410 5.640129 31 C 6.667631 7.354746 7.904522 4.645248 4.881516 32 C 5.325472 6.143288 6.586291 3.659286 3.701971 33 H 5.116443 6.209822 6.503422 4.000660 3.428567 34 H 7.398285 8.220245 8.728620 5.526351 5.452019 35 H 8.333038 8.683187 9.403648 5.858638 6.629662 36 H 7.434316 7.341940 8.150107 4.838998 6.324661 37 H 5.160283 4.983954 5.697297 2.979073 4.687640 16 17 18 19 20 16 C 0.000000 17 C 1.394797 0.000000 18 C 2.420835 1.396675 0.000000 19 C 2.790294 2.413973 1.395721 0.000000 20 C 2.413763 2.785836 2.418186 1.395603 0.000000 21 H 3.399287 3.873085 3.402395 2.154396 1.087262 22 H 3.877096 3.401349 2.157375 1.086825 2.152744 23 H 3.405828 2.158269 1.086830 2.157310 3.403978 24 H 2.151552 1.087017 2.156826 3.400385 3.872813 25 H 1.085125 2.158467 3.406557 3.875252 3.394182 26 H 3.060198 4.191162 4.868432 4.645265 3.659309 27 C 4.408886 5.438612 5.640116 4.881491 3.701957 28 C 5.574666 6.650612 6.773925 5.855697 4.598591 29 C 6.650608 7.585528 7.505851 6.459980 5.333281 30 C 6.773934 7.505861 7.267130 6.226301 5.324668 31 C 5.855722 6.460004 6.226315 5.321539 4.573606 32 C 4.598606 5.333296 5.324672 4.573600 3.694818 33 H 4.047597 4.619539 4.657194 4.129799 3.483144 34 H 6.301217 6.702295 6.338368 5.494959 5.003200 35 H 7.770337 8.423670 8.075213 6.986929 6.187275 36 H 7.580091 8.551750 8.457214 7.357197 6.202628 37 H 5.834552 7.031029 7.275630 6.396891 5.052434 21 22 23 24 25 21 H 0.000000 22 H 2.476493 0.000000 23 H 4.300751 2.488273 0.000000 24 H 4.960046 4.301831 2.487058 0.000000 25 H 4.291264 4.962006 4.305496 2.483952 0.000000 26 H 4.000661 5.526374 5.858663 4.839023 2.979136 27 C 3.428535 5.452005 6.629645 6.324655 4.687672 28 C 4.047560 6.301203 7.770322 7.580090 5.834582 29 C 4.619507 6.702284 8.423654 8.551746 7.031053 30 C 4.657179 6.338366 8.075204 8.457219 7.275669 31 C 4.129794 5.494967 6.986934 7.357217 6.396945 32 C 3.483130 5.003203 6.187274 6.202637 5.052478 33 H 3.576755 4.640754 5.458452 5.403408 4.520578 34 H 4.640746 5.541298 6.963729 7.548408 6.910177 35 H 5.458443 6.963735 8.815447 9.380273 8.316791 36 H 5.403383 7.548400 9.380260 9.533542 7.934940 37 H 4.520510 6.910135 8.316749 7.934913 5.962012 26 27 28 29 30 26 H 0.000000 27 C 2.148173 0.000000 28 C 3.394953 1.400410 0.000000 29 C 4.550420 2.425249 1.394784 0.000000 30 C 4.804986 2.807032 2.420835 1.396688 0.000000 31 C 4.023225 2.428096 2.790293 2.413972 1.395707 32 C 2.642386 1.400090 2.413763 2.785836 2.418186 33 H 2.416324 2.155034 3.399296 3.873085 3.402387 34 H 4.708085 3.409576 3.877095 3.401357 2.157373 35 H 5.871210 3.893856 3.405821 2.158272 1.086829 36 H 5.499052 3.407316 2.151548 1.087017 2.156830 37 H 3.721654 2.148864 1.085126 2.158463 3.406565 31 32 33 34 35 31 C 0.000000 32 C 1.395615 0.000000 33 H 2.154397 1.087262 0.000000 34 H 1.086825 2.152744 2.476473 0.000000 35 H 2.157307 3.403985 4.300750 2.488289 0.000000 36 H 3.400378 3.872813 4.960046 4.301834 2.487046 37 H 3.875252 3.394176 4.291268 4.962006 4.305496 36 37 36 H 0.000000 37 H 2.483962 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.541053 -0.562765 -0.557364 2 6 0 -0.541099 -0.562681 0.557431 3 8 0 -1.048331 -1.891440 0.467156 4 6 0 -0.000187 -2.750745 -0.000013 5 8 0 1.048128 -1.891578 -0.466998 6 6 0 0.551631 -3.593259 1.147079 7 1 0 -0.217634 -4.275511 1.522087 8 1 0 1.409859 -4.181574 0.806903 9 1 0 0.875888 -2.945096 1.966630 10 6 0 -0.552209 -3.592926 -1.147257 11 1 0 -0.876318 -2.944545 -1.966694 12 1 0 0.216892 -4.275294 -1.522394 13 1 0 -1.410575 -4.181098 -0.807184 14 1 0 -0.039267 -0.407927 1.525058 15 6 0 -1.645778 0.451262 0.386826 16 6 0 -2.754694 0.182710 -0.425144 17 6 0 -3.743111 1.149078 -0.611212 18 6 0 -3.633398 2.396653 0.007028 19 6 0 -2.531481 2.670415 0.818736 20 6 0 -1.546298 1.700737 1.010692 21 1 0 -0.692479 1.915106 1.648795 22 1 0 -2.441151 3.635674 1.309965 23 1 0 -4.405365 3.147886 -0.137595 24 1 0 -4.603373 0.925873 -1.237097 25 1 0 -2.845439 -0.794134 -0.888867 26 1 0 0.039259 -0.408002 -1.525007 27 6 0 1.645851 0.451059 -0.386796 28 6 0 2.754735 0.182396 0.425205 29 6 0 3.743267 1.148636 0.611234 30 6 0 3.633719 2.396211 -0.007066 31 6 0 2.531849 2.670078 -0.818780 32 6 0 1.546537 1.700508 -1.010707 33 1 0 0.692754 1.914978 -1.648826 34 1 0 2.441625 3.635326 -1.310050 35 1 0 4.405787 3.147341 0.137542 36 1 0 4.603507 0.925355 1.237124 37 1 0 2.845329 -0.794435 0.888983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140189 0.3575596 0.2138604 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2704515575 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000034 -0.000144 Ang= -0.02 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) = -809.099280606 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 -0.000002374 0.000001789 -0.000003733 2 6 -0.000000399 -0.000001275 0.000004802 3 8 0.000000979 -0.000003223 -0.000001002 4 6 -0.000000492 -0.000001319 0.000003620 5 8 -0.000001312 0.000003121 -0.000003124 6 6 -0.000001261 -0.000000762 -0.000001653 7 1 0.000000258 -0.000000290 0.000000334 8 1 0.000000263 0.000000420 -0.000000096 9 1 0.000000308 -0.000000179 0.000000026 10 6 -0.000001401 0.000000310 -0.000000053 11 1 0.000000087 0.000000223 -0.000000029 12 1 0.000000041 0.000000450 -0.000000137 13 1 -0.000000029 0.000000042 0.000000051 14 1 -0.000000131 0.000000172 -0.000000386 15 6 -0.000006352 0.000007319 -0.000000792 16 6 0.000000644 -0.000008366 0.000003622 17 6 0.000005439 0.000003986 -0.000003920 18 6 -0.000005831 0.000003590 0.000000598 19 6 0.000001844 -0.000005604 0.000000863 20 6 0.000005345 -0.000000069 -0.000001067 21 1 -0.000000641 0.000000118 -0.000000402 22 1 -0.000000055 0.000000562 -0.000000329 23 1 0.000000591 -0.000000423 -0.000000175 24 1 -0.000000074 -0.000000437 0.000000137 25 1 0.000000254 -0.000000137 -0.000001208 26 1 0.000000634 -0.000001038 0.000001217 27 6 0.000006153 0.000002471 0.000001914 28 6 0.000001601 -0.000002292 0.000001087 29 6 -0.000003598 -0.000001503 -0.000001557 30 6 0.000001991 0.000004736 0.000001164 31 6 0.000004056 -0.000003763 0.000001947 32 6 -0.000006831 0.000000098 -0.000003065 33 1 0.000000760 0.000000068 0.000000880 34 1 -0.000000351 0.000000570 -0.000000202 35 1 -0.000000230 -0.000000257 -0.000000100 36 1 0.000000207 0.000000264 0.000000828 37 1 -0.000000093 0.000000626 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008366 RMS 0.000002434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005235 RMS 0.000001045 Search for a local minimum. Step number 15 out of a maximum of 216 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 5 6 7 8 9 10 11 12 13 14 15 DE= -3.08D-08 DEPred=-1.83D-08 R= 1.68D+00 Trust test= 1.68D+00 RLast= 2.93D-03 DXMaxT set to 2.10D+00 ITU= 0 0 0 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00252 0.00285 0.00378 0.00530 Eigenvalues --- 0.00919 0.01863 0.01980 0.02578 0.02732 Eigenvalues --- 0.02817 0.02830 0.02837 0.02841 0.02849 Eigenvalues --- 0.02851 0.02854 0.02858 0.02861 0.02863 Eigenvalues --- 0.02866 0.02866 0.02870 0.02876 0.04663 Eigenvalues --- 0.04874 0.05044 0.05569 0.05583 0.05591 Eigenvalues --- 0.05616 0.05771 0.06107 0.07639 0.08632 Eigenvalues --- 0.08731 0.09581 0.13688 0.14484 0.15427 Eigenvalues --- 0.15762 0.15918 0.15940 0.15968 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16006 0.16032 0.16042 0.16090 Eigenvalues --- 0.16450 0.19579 0.20780 0.21970 0.21992 Eigenvalues --- 0.22002 0.22014 0.23339 0.23586 0.23921 Eigenvalues --- 0.24997 0.27312 0.28567 0.28864 0.31155 Eigenvalues --- 0.31830 0.31912 0.32077 0.32138 0.32158 Eigenvalues --- 0.32178 0.32190 0.32223 0.32358 0.33170 Eigenvalues --- 0.33218 0.33237 0.33272 0.33279 0.33300 Eigenvalues --- 0.33310 0.33341 0.33374 0.33900 0.37720 Eigenvalues --- 0.38922 0.40261 0.42123 0.49368 0.50413 Eigenvalues --- 0.50428 0.50652 0.51224 0.55392 0.56419 Eigenvalues --- 0.56492 0.56641 0.56714 0.56938 0.59082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.17003815D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.04946 0.00595 -0.10247 0.08223 -0.03517 Iteration 1 RMS(Cart)= 0.00007363 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93597 0.00000 0.00001 0.00000 0.00001 2.93598 R2 2.69313 0.00000 -0.00001 0.00000 0.00000 2.69313 R3 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 R4 2.85186 0.00000 -0.00001 -0.00001 -0.00001 2.85185 R5 2.69313 0.00000 -0.00001 0.00000 0.00000 2.69313 R6 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 R7 2.85186 0.00000 -0.00001 0.00000 -0.00001 2.85185 R8 2.70914 0.00000 -0.00001 0.00000 -0.00001 2.70913 R9 2.70911 0.00000 0.00001 0.00000 0.00001 2.70913 R10 2.88464 0.00000 0.00000 0.00000 0.00000 2.88464 R11 2.88464 0.00000 -0.00001 0.00000 -0.00001 2.88464 R12 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R13 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R14 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R15 2.06744 0.00000 0.00000 0.00000 0.00000 2.06743 R16 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R17 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R18 2.64637 0.00001 0.00001 0.00001 0.00001 2.64638 R19 2.64581 0.00000 0.00000 -0.00001 -0.00001 2.64580 R20 2.63578 -0.00001 0.00000 -0.00001 -0.00001 2.63577 R21 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R22 2.63933 0.00000 0.00001 0.00000 0.00001 2.63934 R23 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R24 2.63753 0.00000 0.00000 -0.00001 -0.00001 2.63752 R25 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R26 2.63731 0.00000 0.00001 0.00000 0.00001 2.63731 R27 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R28 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 R29 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R30 2.64579 0.00000 0.00000 0.00001 0.00001 2.64579 R31 2.63576 0.00000 0.00000 0.00000 0.00000 2.63576 R32 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R33 2.63936 0.00000 0.00000 -0.00001 -0.00001 2.63935 R34 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R35 2.63750 0.00000 0.00000 0.00000 0.00001 2.63751 R36 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R37 2.63733 0.00000 0.00000 -0.00001 -0.00001 2.63732 R38 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R39 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 A1 1.77458 0.00000 0.00001 0.00000 0.00000 1.77459 A2 1.88934 0.00000 -0.00001 -0.00001 -0.00002 1.88932 A3 2.01393 0.00000 0.00000 0.00001 0.00001 2.01394 A4 1.92727 0.00000 0.00001 0.00000 0.00000 1.92727 A5 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A6 1.91619 0.00000 0.00000 0.00001 0.00001 1.91620 A7 1.77461 0.00000 -0.00001 -0.00001 -0.00002 1.77459 A8 1.88932 0.00000 0.00000 0.00000 0.00000 1.88931 A9 2.01393 0.00000 0.00000 0.00000 0.00001 2.01393 A10 1.92726 0.00000 0.00000 0.00001 0.00001 1.92727 A11 1.93771 0.00000 0.00000 0.00000 -0.00001 1.93771 A12 1.91620 0.00000 0.00001 0.00000 0.00001 1.91620 A13 1.89577 0.00000 -0.00001 0.00000 -0.00002 1.89575 A14 1.85621 0.00000 0.00001 0.00000 0.00000 1.85621 A15 1.92863 0.00000 0.00000 0.00001 0.00001 1.92864 A16 1.88726 0.00000 0.00000 0.00000 0.00000 1.88726 A17 1.88727 0.00000 0.00000 -0.00001 -0.00001 1.88726 A18 1.92865 0.00000 -0.00001 0.00000 -0.00001 1.92864 A19 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A20 1.89576 0.00000 0.00000 -0.00001 0.00000 1.89575 A21 1.92565 0.00000 0.00000 0.00000 0.00000 1.92564 A22 1.92464 0.00000 0.00000 0.00000 0.00000 1.92465 A23 1.92098 0.00000 0.00000 0.00000 0.00000 1.92099 A24 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A25 1.89754 0.00000 0.00000 0.00000 0.00000 1.89753 A26 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A27 1.92099 0.00000 -0.00001 0.00001 0.00000 1.92099 A28 1.92565 0.00000 -0.00001 0.00000 -0.00001 1.92564 A29 1.92464 0.00000 0.00001 -0.00001 0.00000 1.92465 A30 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A31 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A32 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A33 2.11337 0.00000 -0.00001 0.00000 -0.00001 2.11336 A34 2.09117 0.00000 0.00001 0.00000 0.00001 2.09118 A35 2.07803 0.00000 0.00000 0.00000 0.00000 2.07802 A36 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A37 2.07903 0.00000 -0.00001 0.00000 0.00000 2.07902 A38 2.10300 0.00000 0.00001 0.00000 0.00000 2.10300 A39 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A40 2.08905 0.00000 0.00000 0.00000 0.00000 2.08906 A41 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A42 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A43 2.09755 0.00000 0.00000 0.00000 -0.00001 2.09754 A44 2.09738 0.00000 0.00000 0.00000 0.00001 2.09739 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.09750 0.00000 0.00000 0.00000 0.00001 2.09750 A47 2.09007 0.00000 0.00000 -0.00001 -0.00001 2.09007 A48 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A49 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A50 2.09219 0.00000 0.00000 0.00000 0.00000 2.09218 A51 2.11335 0.00000 0.00000 0.00000 0.00000 2.11336 A52 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A53 2.07803 0.00000 0.00000 0.00000 0.00000 2.07802 A54 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A55 2.07902 0.00000 0.00000 0.00000 0.00001 2.07902 A56 2.10301 0.00000 0.00000 0.00000 -0.00001 2.10300 A57 2.09920 0.00000 0.00000 0.00000 0.00000 2.09920 A58 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A59 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09753 0.00000 0.00000 0.00000 0.00000 2.09754 A62 2.09740 0.00000 0.00000 0.00000 0.00000 2.09739 A63 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A64 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A65 2.09006 0.00000 0.00000 0.00000 0.00000 2.09006 A66 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A67 2.08664 0.00000 0.00000 -0.00001 -0.00001 2.08664 A68 2.09217 0.00000 0.00000 0.00000 0.00001 2.09218 D1 -0.62159 0.00000 -0.00002 -0.00002 -0.00004 -0.62163 D2 1.40856 0.00000 -0.00002 -0.00002 -0.00004 1.40852 D3 -2.72012 0.00000 -0.00001 -0.00002 -0.00003 -2.72015 D4 1.40857 0.00000 -0.00001 -0.00003 -0.00004 1.40852 D5 -2.84447 0.00000 -0.00001 -0.00003 -0.00004 -2.84451 D6 -0.68997 0.00000 0.00000 -0.00003 -0.00003 -0.68999 D7 -2.72010 0.00000 -0.00002 -0.00002 -0.00004 -2.72014 D8 -0.68996 0.00000 -0.00003 -0.00001 -0.00004 -0.69000 D9 1.46455 0.00000 -0.00001 -0.00001 -0.00003 1.46452 D10 0.51507 0.00000 -0.00008 0.00003 -0.00005 0.51502 D11 -1.48719 0.00000 -0.00007 0.00004 -0.00003 -1.48722 D12 2.66641 0.00000 -0.00007 0.00003 -0.00004 2.66637 D13 1.45954 0.00000 -0.00001 0.00002 0.00001 1.45955 D14 -1.64371 0.00000 0.00000 0.00001 0.00001 -1.64371 D15 -0.54734 0.00000 -0.00002 0.00002 0.00000 -0.54733 D16 2.63259 0.00000 -0.00001 0.00001 0.00000 2.63259 D17 -2.68336 0.00000 -0.00002 0.00002 0.00000 -2.68337 D18 0.49657 0.00000 -0.00002 0.00001 -0.00001 0.49656 D19 0.51490 0.00000 0.00010 0.00001 0.00011 0.51501 D20 -1.48736 0.00000 0.00011 0.00001 0.00012 -1.48723 D21 2.66624 0.00000 0.00010 0.00001 0.00011 2.66635 D22 1.45955 0.00000 0.00001 0.00001 0.00002 1.45957 D23 -1.64370 0.00000 0.00001 0.00000 0.00001 -1.64369 D24 -0.54736 0.00000 0.00002 0.00002 0.00004 -0.54732 D25 2.63257 0.00000 0.00003 0.00001 0.00004 2.63261 D26 -2.68338 0.00000 0.00001 0.00001 0.00002 -2.68335 D27 0.49656 0.00000 0.00002 0.00000 0.00002 0.49658 D28 -0.21545 0.00000 -0.00015 0.00000 -0.00015 -0.21560 D29 1.82884 0.00000 -0.00014 0.00000 -0.00015 1.82869 D30 -2.28712 0.00000 -0.00014 0.00000 -0.00014 -2.28726 D31 -0.21574 0.00000 0.00014 -0.00002 0.00012 -0.21562 D32 -2.28739 0.00000 0.00013 -0.00003 0.00011 -2.28728 D33 1.82855 0.00000 0.00014 -0.00002 0.00012 1.82867 D34 1.13145 0.00000 0.00000 -0.00001 0.00000 1.13145 D35 -3.05328 0.00000 0.00000 -0.00001 0.00000 -3.05328 D36 -0.96263 0.00000 0.00001 -0.00001 0.00000 -0.96263 D37 -3.12672 0.00000 0.00001 -0.00001 0.00001 -3.12672 D38 -1.02827 0.00000 0.00002 -0.00001 0.00001 -1.02826 D39 1.06238 0.00000 0.00002 -0.00001 0.00001 1.06239 D40 -0.98601 0.00000 0.00000 -0.00001 -0.00001 -0.98602 D41 1.11245 0.00000 0.00000 -0.00001 -0.00001 1.11244 D42 -3.08009 0.00000 0.00000 -0.00001 -0.00001 -3.08010 D43 1.06241 0.00000 -0.00003 0.00001 -0.00002 1.06239 D44 -3.12669 0.00000 -0.00003 0.00001 -0.00002 -3.12671 D45 -1.02823 0.00000 -0.00003 0.00001 -0.00002 -1.02826 D46 -0.96261 0.00000 -0.00003 0.00001 -0.00002 -0.96263 D47 1.13147 0.00000 -0.00003 0.00001 -0.00002 1.13145 D48 -3.05325 0.00000 -0.00003 0.00001 -0.00002 -3.05328 D49 -3.08010 0.00000 -0.00002 0.00002 0.00000 -3.08010 D50 -0.98601 0.00000 -0.00003 0.00002 0.00000 -0.98602 D51 1.11245 0.00000 -0.00003 0.00002 -0.00001 1.11244 D52 -3.10056 0.00000 0.00000 -0.00001 -0.00001 -3.10057 D53 0.06491 0.00000 0.00000 -0.00002 -0.00002 0.06489 D54 0.00298 0.00000 0.00000 0.00000 0.00000 0.00297 D55 -3.11474 0.00000 0.00000 -0.00001 -0.00001 -3.11475 D56 3.09485 0.00000 0.00000 0.00001 0.00000 3.09486 D57 -0.04553 0.00000 -0.00001 0.00002 0.00001 -0.04552 D58 -0.00918 0.00000 0.00000 0.00000 0.00000 -0.00918 D59 3.13362 0.00000 -0.00001 0.00002 0.00001 3.13363 D60 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D61 -3.13265 0.00000 0.00000 0.00000 0.00001 -3.13264 D62 3.12171 0.00000 0.00000 0.00001 0.00001 3.12172 D63 -0.01526 0.00000 0.00000 0.00001 0.00002 -0.01524 D64 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00547 D65 -3.13969 0.00000 -0.00001 0.00001 0.00000 -3.13969 D66 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D67 -0.00273 0.00000 -0.00001 0.00000 -0.00001 -0.00274 D68 -0.00070 0.00000 0.00000 -0.00001 -0.00001 -0.00071 D69 -3.13359 0.00000 0.00000 -0.00001 -0.00001 -3.13359 D70 3.13351 0.00000 0.00001 -0.00001 0.00000 3.13351 D71 0.00063 0.00000 0.00001 -0.00001 0.00000 0.00063 D72 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D73 -3.13472 0.00000 0.00001 -0.00001 0.00000 -3.13472 D74 3.14101 0.00000 0.00000 0.00000 0.00000 3.14102 D75 -0.00180 0.00000 0.00001 -0.00001 0.00000 -0.00180 D76 -3.10057 0.00000 0.00000 0.00000 -0.00001 -3.10057 D77 0.06488 0.00000 0.00000 -0.00001 0.00000 0.06488 D78 0.00297 0.00000 -0.00001 0.00001 0.00000 0.00297 D79 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11477 D80 3.09485 0.00000 0.00000 0.00001 0.00001 3.09486 D81 -0.04552 0.00000 0.00000 0.00001 0.00001 -0.04551 D82 -0.00918 0.00000 0.00000 0.00000 0.00000 -0.00918 D83 3.13363 0.00000 0.00001 0.00000 0.00001 3.13364 D84 0.00433 0.00000 0.00000 -0.00001 0.00000 0.00433 D85 -3.13263 0.00000 0.00001 -0.00001 0.00000 -3.13263 D86 3.12173 0.00000 0.00000 0.00000 0.00000 3.12173 D87 -0.01522 0.00000 0.00001 -0.00001 0.00000 -0.01523 D88 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00546 D89 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13969 D90 3.13148 0.00000 -0.00001 0.00001 0.00000 3.13148 D91 -0.00275 0.00000 -0.00001 0.00001 0.00001 -0.00274 D92 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D93 -3.13360 0.00000 -0.00001 0.00001 0.00000 -3.13360 D94 3.13351 0.00000 0.00000 0.00000 0.00000 3.13351 D95 0.00063 0.00000 -0.00001 0.00000 -0.00001 0.00062 D96 0.00810 0.00000 0.00000 0.00000 0.00000 0.00810 D97 -3.13472 0.00000 0.00000 0.00000 -0.00001 -3.13472 D98 3.14102 0.00000 0.00001 -0.00001 0.00000 3.14102 D99 -0.00179 0.00000 0.00000 -0.00001 0.00000 -0.00180 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-5.904177D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5536 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4251 -DE/DX = 0.0 ! ! R3 R(1,26) 1.1009 -DE/DX = 0.0 ! ! R4 R(1,27) 1.5091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4251 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1009 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5091 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4336 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4336 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5265 -DE/DX = 0.0 ! ! R11 R(4,10) 1.5265 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0947 -DE/DX = 0.0 ! ! R14 R(6,9) 1.094 -DE/DX = 0.0 ! ! R15 R(10,11) 1.094 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0947 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4004 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4001 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3948 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0851 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3967 -DE/DX = 0.0 ! ! R23 R(17,24) 1.087 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3957 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0868 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3956 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0868 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0873 -DE/DX = 0.0 ! ! R29 R(27,28) 1.4004 -DE/DX = 0.0 ! ! R30 R(27,32) 1.4001 -DE/DX = 0.0 ! ! R31 R(28,29) 1.3948 -DE/DX = 0.0 ! ! R32 R(28,37) 1.0851 -DE/DX = 0.0 ! ! R33 R(29,30) 1.3967 -DE/DX = 0.0 ! ! R34 R(29,36) 1.087 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3957 -DE/DX = 0.0 ! ! R36 R(30,35) 1.0868 -DE/DX = 0.0 ! ! R37 R(31,32) 1.3956 -DE/DX = 0.0 ! ! R38 R(31,34) 1.0868 -DE/DX = 0.0 ! ! R39 R(32,33) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,5) 101.6762 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.2511 -DE/DX = 0.0 ! ! A3 A(2,1,27) 115.3895 -DE/DX = 0.0 ! ! A4 A(5,1,26) 110.4245 -DE/DX = 0.0 ! ! A5 A(5,1,27) 111.0227 -DE/DX = 0.0 ! ! A6 A(26,1,27) 109.7897 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.6774 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.2499 -DE/DX = 0.0 ! ! A9 A(1,2,15) 115.3896 -DE/DX = 0.0 ! ! A10 A(3,2,14) 110.424 -DE/DX = 0.0 ! ! A11 A(3,2,15) 111.0228 -DE/DX = 0.0 ! ! A12 A(14,2,15) 109.79 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.6196 -DE/DX = 0.0 ! ! A14 A(3,4,5) 106.353 -DE/DX = 0.0 ! ! A15 A(3,4,6) 110.5024 -DE/DX = 0.0 ! ! A16 A(3,4,10) 108.1321 -DE/DX = 0.0 ! ! A17 A(5,4,6) 108.1325 -DE/DX = 0.0 ! ! A18 A(5,4,10) 110.5038 -DE/DX = 0.0 ! ! A19 A(6,4,10) 113.0159 -DE/DX = 0.0 ! ! A20 A(1,5,4) 108.6188 -DE/DX = 0.0 ! ! A21 A(4,6,7) 110.3314 -DE/DX = 0.0 ! ! A22 A(4,6,8) 110.274 -DE/DX = 0.0 ! ! A23 A(4,6,9) 110.0643 -DE/DX = 0.0 ! ! A24 A(7,6,8) 108.8141 -DE/DX = 0.0 ! ! A25 A(7,6,9) 108.7208 -DE/DX = 0.0 ! ! A26 A(8,6,9) 108.5912 -DE/DX = 0.0 ! ! A27 A(4,10,11) 110.0646 -DE/DX = 0.0 ! ! A28 A(4,10,12) 110.3317 -DE/DX = 0.0 ! ! A29 A(4,10,13) 110.2739 -DE/DX = 0.0 ! ! A30 A(11,10,12) 108.7204 -DE/DX = 0.0 ! ! A31 A(11,10,13) 108.5909 -DE/DX = 0.0 ! ! A32 A(12,10,13) 108.8141 -DE/DX = 0.0 ! ! A33 A(2,15,16) 121.0869 -DE/DX = 0.0 ! ! A34 A(2,15,20) 119.8152 -DE/DX = 0.0 ! ! A35 A(16,15,20) 119.0621 -DE/DX = 0.0 ! ! A36 A(15,16,17) 120.3732 -DE/DX = 0.0 ! ! A37 A(15,16,25) 119.1196 -DE/DX = 0.0 ! ! A38 A(17,16,25) 120.4929 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.2755 -DE/DX = 0.0 ! ! A40 A(16,17,24) 119.6938 -DE/DX = 0.0 ! ! A41 A(18,17,24) 120.0301 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.6469 -DE/DX = 0.0 ! ! A43 A(17,18,23) 120.1805 -DE/DX = 0.0 ! ! A44 A(19,18,23) 120.1712 -DE/DX = 0.0 ! ! A45 A(18,19,20) 120.0681 -DE/DX = 0.0 ! ! A46 A(18,19,22) 120.1776 -DE/DX = 0.0 ! ! A47 A(20,19,22) 119.7524 -DE/DX = 0.0 ! ! A48 A(15,20,19) 120.5716 -DE/DX = 0.0 ! ! A49 A(15,20,21) 119.555 -DE/DX = 0.0 ! ! A50 A(19,20,21) 119.8734 -DE/DX = 0.0 ! ! A51 A(1,27,28) 121.0863 -DE/DX = 0.0 ! ! A52 A(1,27,32) 119.8158 -DE/DX = 0.0 ! ! A53 A(28,27,32) 119.0621 -DE/DX = 0.0 ! ! A54 A(27,28,29) 120.3732 -DE/DX = 0.0 ! ! A55 A(27,28,37) 119.1189 -DE/DX = 0.0 ! ! A56 A(29,28,37) 120.4936 -DE/DX = 0.0 ! ! A57 A(28,29,30) 120.2756 -DE/DX = 0.0 ! ! A58 A(28,29,36) 119.6945 -DE/DX = 0.0 ! ! A59 A(30,29,36) 120.0294 -DE/DX = 0.0 ! ! A60 A(29,30,31) 119.6469 -DE/DX = 0.0 ! ! A61 A(29,30,35) 120.1797 -DE/DX = 0.0 ! ! A62 A(31,30,35) 120.172 -DE/DX = 0.0 ! ! A63 A(30,31,32) 120.0682 -DE/DX = 0.0 ! ! A64 A(30,31,34) 120.1786 -DE/DX = 0.0 ! ! A65 A(32,31,34) 119.7514 -DE/DX = 0.0 ! ! A66 A(27,32,31) 120.5716 -DE/DX = 0.0 ! ! A67 A(27,32,33) 119.5559 -DE/DX = 0.0 ! ! A68 A(31,32,33) 119.8724 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -35.6143 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) 80.7045 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) -155.8514 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 80.7049 -DE/DX = 0.0 ! ! D5 D(26,1,2,14) -162.9763 -DE/DX = 0.0 ! ! D6 D(26,1,2,15) -39.5322 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -155.8504 -DE/DX = 0.0 ! ! D8 D(27,1,2,14) -39.5316 -DE/DX = 0.0 ! ! D9 D(27,1,2,15) 83.9126 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 29.5116 -DE/DX = 0.0 ! ! D11 D(26,1,5,4) -85.21 -DE/DX = 0.0 ! ! D12 D(27,1,5,4) 152.7739 -DE/DX = 0.0 ! ! D13 D(2,1,27,28) 83.6256 -DE/DX = 0.0 ! ! D14 D(2,1,27,32) -94.1778 -DE/DX = 0.0 ! ! D15 D(5,1,27,28) -31.3602 -DE/DX = 0.0 ! ! D16 D(5,1,27,32) 150.8364 -DE/DX = 0.0 ! ! D17 D(26,1,27,28) -153.7453 -DE/DX = 0.0 ! ! D18 D(26,1,27,32) 28.4513 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 29.5014 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) -85.2192 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) 152.7646 -DE/DX = 0.0 ! ! D22 D(1,2,15,16) 83.6261 -DE/DX = 0.0 ! ! D23 D(1,2,15,20) -94.1772 -DE/DX = 0.0 ! ! D24 D(3,2,15,16) -31.3614 -DE/DX = 0.0 ! ! D25 D(3,2,15,20) 150.8353 -DE/DX = 0.0 ! ! D26 D(14,2,15,16) -153.7461 -DE/DX = 0.0 ! ! D27 D(14,2,15,20) 28.4506 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -12.3441 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) 104.7846 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -131.0425 -DE/DX = 0.0 ! ! D31 D(3,4,5,1) -12.3608 -DE/DX = 0.0 ! ! D32 D(6,4,5,1) -131.0578 -DE/DX = 0.0 ! ! D33 D(10,4,5,1) 104.7682 -DE/DX = 0.0 ! ! D34 D(3,4,6,7) 64.8273 -DE/DX = 0.0 ! ! D35 D(3,4,6,8) -174.9399 -DE/DX = 0.0 ! ! D36 D(3,4,6,9) -55.1548 -DE/DX = 0.0 ! ! D37 D(5,4,6,7) -179.148 -DE/DX = 0.0 ! ! D38 D(5,4,6,8) -58.9153 -DE/DX = 0.0 ! ! D39 D(5,4,6,9) 60.8698 -DE/DX = 0.0 ! ! D40 D(10,4,6,7) -56.494 -DE/DX = 0.0 ! ! D41 D(10,4,6,8) 63.7387 -DE/DX = 0.0 ! ! D42 D(10,4,6,9) -176.4762 -DE/DX = 0.0 ! ! D43 D(3,4,10,11) 60.8716 -DE/DX = 0.0 ! ! D44 D(3,4,10,12) -179.1462 -DE/DX = 0.0 ! ! D45 D(3,4,10,13) -58.9133 -DE/DX = 0.0 ! ! D46 D(5,4,10,11) -55.1536 -DE/DX = 0.0 ! ! D47 D(5,4,10,12) 64.8286 -DE/DX = 0.0 ! ! D48 D(5,4,10,13) -174.9385 -DE/DX = 0.0 ! ! D49 D(6,4,10,11) -176.4765 -DE/DX = 0.0 ! ! D50 D(6,4,10,12) -56.4943 -DE/DX = 0.0 ! ! D51 D(6,4,10,13) 63.7385 -DE/DX = 0.0 ! ! D52 D(2,15,16,17) -177.6489 -DE/DX = 0.0 ! ! D53 D(2,15,16,25) 3.719 -DE/DX = 0.0 ! ! D54 D(20,15,16,17) 0.1706 -DE/DX = 0.0 ! ! D55 D(20,15,16,25) -178.4614 -DE/DX = 0.0 ! ! D56 D(2,15,20,19) 177.3219 -DE/DX = 0.0 ! ! D57 D(2,15,20,21) -2.6087 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) -0.526 -DE/DX = 0.0 ! ! D59 D(16,15,20,21) 179.5435 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) 0.2477 -DE/DX = 0.0 ! ! D61 D(15,16,17,24) -179.4874 -DE/DX = 0.0 ! ! D62 D(25,16,17,18) 178.8608 -DE/DX = 0.0 ! ! D63 D(25,16,17,24) -0.8743 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) -0.3135 -DE/DX = 0.0 ! ! D65 D(16,17,18,23) -179.8909 -DE/DX = 0.0 ! ! D66 D(24,17,18,19) 179.4207 -DE/DX = 0.0 ! ! D67 D(24,17,18,23) -0.1567 -DE/DX = 0.0 ! ! D68 D(17,18,19,20) -0.0403 -DE/DX = 0.0 ! ! D69 D(17,18,19,22) -179.5413 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) 179.5372 -DE/DX = 0.0 ! ! D71 D(23,18,19,22) 0.0361 -DE/DX = 0.0 ! ! D72 D(18,19,20,15) 0.4636 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) -179.6061 -DE/DX = 0.0 ! ! D74 D(22,19,20,15) 179.9667 -DE/DX = 0.0 ! ! D75 D(22,19,20,21) -0.1029 -DE/DX = 0.0 ! ! D76 D(1,27,28,29) -177.6494 -DE/DX = 0.0 ! ! D77 D(1,27,28,37) 3.7174 -DE/DX = 0.0 ! ! D78 D(32,27,28,29) 0.1702 -DE/DX = 0.0 ! ! D79 D(32,27,28,37) -178.463 -DE/DX = 0.0 ! ! D80 D(1,27,32,31) 177.322 -DE/DX = 0.0 ! ! D81 D(1,27,32,33) -2.6082 -DE/DX = 0.0 ! ! D82 D(28,27,32,31) -0.5259 -DE/DX = 0.0 ! ! D83 D(28,27,32,33) 179.5439 -DE/DX = 0.0 ! ! D84 D(27,28,29,30) 0.248 -DE/DX = 0.0 ! ! D85 D(27,28,29,36) -179.4865 -DE/DX = 0.0 ! ! D86 D(37,28,29,30) 178.8622 -DE/DX = 0.0 ! ! D87 D(37,28,29,36) -0.8723 -DE/DX = 0.0 ! ! D88 D(28,29,30,31) -0.3132 -DE/DX = 0.0 ! ! D89 D(28,29,30,35) -179.8911 -DE/DX = 0.0 ! ! D90 D(36,29,30,31) 179.4204 -DE/DX = 0.0 ! ! D91 D(36,29,30,35) -0.1575 -DE/DX = 0.0 ! ! D92 D(29,30,31,32) -0.0409 -DE/DX = 0.0 ! ! D93 D(29,30,31,34) -179.5419 -DE/DX = 0.0 ! ! D94 D(35,30,31,32) 179.537 -DE/DX = 0.0 ! ! D95 D(35,30,31,34) 0.036 -DE/DX = 0.0 ! ! D96 D(30,31,32,27) 0.4641 -DE/DX = 0.0 ! ! D97 D(30,31,32,33) -179.6059 -DE/DX = 0.0 ! ! D98 D(34,31,32,27) 179.9672 -DE/DX = 0.0 ! ! D99 D(34,31,32,33) -0.1028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105128 0.027693 0.040005 2 6 0 -0.050611 0.010929 1.592605 3 8 0 1.352699 0.075167 1.832670 4 6 0 1.969674 0.788050 0.752672 5 8 0 0.978465 0.897290 -0.277271 6 6 0 2.354247 2.198031 1.193364 7 1 0 3.122981 2.156898 1.971326 8 1 0 2.742265 2.768516 0.343436 9 1 0 1.478532 2.718570 1.592217 10 6 0 3.161678 -0.030157 0.262950 11 1 0 2.824060 -1.006135 -0.098167 12 1 0 3.669989 0.490314 -0.554730 13 1 0 3.874644 -0.187380 1.078640 14 1 0 -0.546111 0.920879 1.964837 15 6 0 -0.656898 -1.205632 2.248270 16 6 0 0.078670 -2.387647 2.399563 17 6 0 -0.511824 -3.518485 2.963460 18 6 0 -1.845070 -3.484017 3.378153 19 6 0 -2.583522 -2.308755 3.231579 20 6 0 -1.990327 -1.175158 2.674098 21 1 0 -2.566623 -0.259398 2.567297 22 1 0 -3.619393 -2.270083 3.558173 23 1 0 -2.303118 -4.365532 3.818973 24 1 0 0.071843 -4.427643 3.083337 25 1 0 1.119469 -2.404808 2.093066 26 1 0 0.100730 -0.991007 -0.323252 27 6 0 -1.396390 0.531744 -0.556723 28 6 0 -1.629246 1.902538 -0.723615 29 6 0 -2.847253 2.354302 -1.231343 30 6 0 -3.848929 1.443101 -1.573538 31 6 0 -3.622944 0.075428 -1.411054 32 6 0 -2.401417 -0.376779 -0.909933 33 1 0 -2.226422 -1.443220 -0.790680 34 1 0 -4.393604 -0.641587 -1.681538 35 1 0 -4.796772 1.796738 -1.970692 36 1 0 -3.013105 3.420345 -1.364203 37 1 0 -0.841823 2.606161 -0.473861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553648 0.000000 3 O 2.311096 1.425144 0.000000 4 C 2.321818 2.321843 1.433616 0.000000 5 O 1.425144 2.311075 2.295166 1.433601 0.000000 6 C 3.476943 3.275080 2.432768 1.526484 2.397389 7 H 4.322523 3.849714 2.736189 2.165406 3.352872 8 H 3.963815 4.118842 3.376809 2.164859 2.645327 9 H 3.486856 3.109598 2.657298 2.161704 2.657464 10 C 3.274916 3.476848 2.397398 1.526488 2.432779 11 H 3.109346 3.486669 2.657489 2.161713 2.657315 12 H 3.849576 4.322467 3.352888 2.165414 2.736223 13 H 4.118689 3.963724 2.645316 2.164862 3.376811 14 H 2.167308 1.100947 2.082829 2.795740 2.711445 15 C 2.588817 1.509139 2.419019 3.620837 3.670837 16 C 3.381592 2.533982 2.830190 4.046381 4.331960 17 C 4.613824 3.814279 4.203507 5.439822 5.676474 18 C 5.148081 4.315428 5.028125 6.300475 6.366343 19 C 4.667716 3.805629 4.809768 6.038773 5.939571 20 C 3.455326 2.517723 3.667035 4.819510 4.671118 21 H 3.539573 2.711718 4.001587 4.996799 4.690110 22 H 5.477896 4.669335 5.761881 6.961371 6.773712 23 H 6.197756 5.402214 6.085245 7.363312 7.432717 24 H 5.398445 4.683823 4.845623 6.019736 6.361647 25 H 3.410536 2.730445 2.504492 3.565648 4.067213 26 H 1.100946 2.167323 2.711486 2.795641 2.082834 27 C 1.509142 2.588819 3.670852 3.620855 2.419019 28 C 2.533988 3.381589 4.331959 4.046446 2.830177 29 C 3.814274 4.613815 5.676463 5.439876 4.203482 30 C 4.315431 5.148087 6.366351 6.300514 5.028115 31 C 3.805638 4.667729 5.939594 6.038784 4.809770 32 C 2.517721 3.455330 4.671136 4.819493 3.667031 33 H 2.711736 3.539598 4.690158 4.996772 4.001609 34 H 4.669333 5.477900 6.773729 6.961361 5.761877 35 H 5.402217 6.197762 7.432723 7.363352 6.085232 36 H 4.683825 5.398445 6.361640 6.019819 4.845602 37 H 2.730435 3.410503 4.067179 3.565729 2.504464 6 7 8 9 10 6 C 0.000000 7 H 1.094472 0.000000 8 H 1.094710 1.780182 0.000000 9 H 1.094039 1.778599 1.777349 0.000000 10 C 2.546064 2.775475 2.831070 3.486465 0.000000 11 H 3.486467 3.791693 3.801275 4.305958 1.094040 12 H 2.775484 3.075334 2.618698 3.791701 1.094473 13 H 2.831069 2.618688 3.249635 3.801271 1.094710 14 H 3.261651 3.871696 4.105621 2.733079 4.189104 15 C 4.665270 5.066635 5.565658 4.515510 4.461475 16 C 5.259431 5.486722 6.156981 5.355827 4.430329 17 C 6.635221 6.812204 7.548510 6.688997 5.740715 18 C 7.395488 7.647262 8.327504 7.260027 6.833825 19 C 6.989063 7.354895 7.904686 6.667968 6.856536 20 C 5.696166 6.143485 6.586500 5.325840 5.802398 21 H 5.669357 6.210094 6.503700 5.116870 6.178673 22 H 7.825647 8.220454 8.728844 7.398682 7.865030 23 H 8.465532 8.683228 9.403717 8.333296 7.829736 24 H 7.258162 7.341812 8.150025 7.434418 6.069559 25 H 4.849770 4.983778 5.697188 5.160308 3.627521 26 H 4.189085 4.930355 4.642865 4.396399 3.261330 27 C 4.461681 5.427419 4.789770 4.203014 4.665145 28 C 4.430614 5.469101 4.582425 3.960715 5.259427 29 C 5.741014 6.777888 5.821874 5.178571 6.635195 30 C 6.834110 7.853859 6.991090 6.326979 7.395389 31 C 6.856767 7.828188 7.130697 6.483124 6.988886 32 C 5.802573 6.726080 6.158026 5.558412 5.695948 33 H 6.178808 7.014674 6.611565 6.060147 5.669083 34 H 7.865239 8.813285 8.163942 7.515990 7.825418 35 H 7.830030 8.853910 7.945856 7.274856 8.465437 36 H 6.069899 7.097437 6.038642 5.422887 7.258205 37 H 3.627820 4.679792 3.679676 3.108916 4.849854 11 12 13 14 15 11 H 0.000000 12 H 1.778596 0.000000 13 H 1.777347 1.780182 0.000000 14 H 4.396296 4.930427 4.642915 0.000000 15 C 4.202693 5.427246 4.789545 2.148175 0.000000 16 C 3.960353 5.468828 4.582077 3.394949 1.400396 17 C 5.178184 6.777588 5.821504 4.550425 2.425249 18 C 6.326569 7.853582 6.990758 4.804983 2.807032 19 C 6.482744 7.827984 7.130448 4.023209 2.428098 20 C 5.558089 6.725943 6.157847 2.642382 1.400105 21 H 6.059849 7.014588 6.611444 2.416294 2.155037 22 H 7.515615 8.813107 8.163720 4.708080 3.409587 23 H 7.274441 8.853616 7.945509 5.871203 3.893856 24 H 5.422489 7.097076 6.038206 5.499054 3.407309 25 H 3.108604 4.679498 3.679271 3.721665 2.148858 26 H 2.732658 3.871370 4.105307 3.051076 2.689385 27 C 4.515256 5.066549 5.565550 2.689362 3.381318 28 C 5.355697 5.486783 6.157002 3.060165 4.408886 29 C 6.688828 6.812247 7.548514 4.191125 5.438611 30 C 7.259769 7.647215 8.327429 4.868410 5.640129 31 C 6.667631 7.354746 7.904522 4.645248 4.881516 32 C 5.325472 6.143288 6.586291 3.659286 3.701971 33 H 5.116443 6.209822 6.503422 4.000660 3.428567 34 H 7.398285 8.220245 8.728620 5.526351 5.452019 35 H 8.333038 8.683187 9.403648 5.858638 6.629662 36 H 7.434316 7.341940 8.150107 4.838998 6.324661 37 H 5.160283 4.983954 5.697297 2.979073 4.687640 16 17 18 19 20 16 C 0.000000 17 C 1.394797 0.000000 18 C 2.420835 1.396675 0.000000 19 C 2.790294 2.413973 1.395721 0.000000 20 C 2.413763 2.785836 2.418186 1.395603 0.000000 21 H 3.399287 3.873085 3.402395 2.154396 1.087262 22 H 3.877096 3.401349 2.157375 1.086825 2.152744 23 H 3.405828 2.158269 1.086830 2.157310 3.403978 24 H 2.151552 1.087017 2.156826 3.400385 3.872813 25 H 1.085125 2.158467 3.406557 3.875252 3.394182 26 H 3.060198 4.191162 4.868432 4.645265 3.659309 27 C 4.408886 5.438612 5.640116 4.881491 3.701957 28 C 5.574666 6.650612 6.773925 5.855697 4.598591 29 C 6.650608 7.585528 7.505851 6.459980 5.333281 30 C 6.773934 7.505861 7.267130 6.226301 5.324668 31 C 5.855722 6.460004 6.226315 5.321539 4.573606 32 C 4.598606 5.333296 5.324672 4.573600 3.694818 33 H 4.047597 4.619539 4.657194 4.129799 3.483144 34 H 6.301217 6.702295 6.338368 5.494959 5.003200 35 H 7.770337 8.423670 8.075213 6.986929 6.187275 36 H 7.580091 8.551750 8.457214 7.357197 6.202628 37 H 5.834552 7.031029 7.275630 6.396891 5.052434 21 22 23 24 25 21 H 0.000000 22 H 2.476493 0.000000 23 H 4.300751 2.488273 0.000000 24 H 4.960046 4.301831 2.487058 0.000000 25 H 4.291264 4.962006 4.305496 2.483952 0.000000 26 H 4.000661 5.526374 5.858663 4.839023 2.979136 27 C 3.428535 5.452005 6.629645 6.324655 4.687672 28 C 4.047560 6.301203 7.770322 7.580090 5.834582 29 C 4.619507 6.702284 8.423654 8.551746 7.031053 30 C 4.657179 6.338366 8.075204 8.457219 7.275669 31 C 4.129794 5.494967 6.986934 7.357217 6.396945 32 C 3.483130 5.003203 6.187274 6.202637 5.052478 33 H 3.576755 4.640754 5.458452 5.403408 4.520578 34 H 4.640746 5.541298 6.963729 7.548408 6.910177 35 H 5.458443 6.963735 8.815447 9.380273 8.316791 36 H 5.403383 7.548400 9.380260 9.533542 7.934940 37 H 4.520510 6.910135 8.316749 7.934913 5.962012 26 27 28 29 30 26 H 0.000000 27 C 2.148173 0.000000 28 C 3.394953 1.400410 0.000000 29 C 4.550420 2.425249 1.394784 0.000000 30 C 4.804986 2.807032 2.420835 1.396688 0.000000 31 C 4.023225 2.428096 2.790293 2.413972 1.395707 32 C 2.642386 1.400090 2.413763 2.785836 2.418186 33 H 2.416324 2.155034 3.399296 3.873085 3.402387 34 H 4.708085 3.409576 3.877095 3.401357 2.157373 35 H 5.871210 3.893856 3.405821 2.158272 1.086829 36 H 5.499052 3.407316 2.151548 1.087017 2.156830 37 H 3.721654 2.148864 1.085126 2.158463 3.406565 31 32 33 34 35 31 C 0.000000 32 C 1.395615 0.000000 33 H 2.154397 1.087262 0.000000 34 H 1.086825 2.152744 2.476473 0.000000 35 H 2.157307 3.403985 4.300750 2.488289 0.000000 36 H 3.400378 3.872813 4.960046 4.301834 2.487046 37 H 3.875252 3.394176 4.291268 4.962006 4.305496 36 37 36 H 0.000000 37 H 2.483962 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.541053 -0.562765 -0.557364 2 6 0 -0.541099 -0.562681 0.557431 3 8 0 -1.048331 -1.891440 0.467156 4 6 0 -0.000187 -2.750745 -0.000013 5 8 0 1.048128 -1.891578 -0.466998 6 6 0 0.551631 -3.593259 1.147079 7 1 0 -0.217634 -4.275511 1.522087 8 1 0 1.409859 -4.181574 0.806903 9 1 0 0.875888 -2.945096 1.966630 10 6 0 -0.552209 -3.592926 -1.147257 11 1 0 -0.876318 -2.944545 -1.966694 12 1 0 0.216892 -4.275294 -1.522394 13 1 0 -1.410575 -4.181098 -0.807184 14 1 0 -0.039267 -0.407927 1.525058 15 6 0 -1.645778 0.451262 0.386826 16 6 0 -2.754694 0.182710 -0.425144 17 6 0 -3.743111 1.149078 -0.611212 18 6 0 -3.633398 2.396653 0.007028 19 6 0 -2.531481 2.670415 0.818736 20 6 0 -1.546298 1.700737 1.010692 21 1 0 -0.692479 1.915106 1.648795 22 1 0 -2.441151 3.635674 1.309965 23 1 0 -4.405365 3.147886 -0.137595 24 1 0 -4.603373 0.925873 -1.237097 25 1 0 -2.845439 -0.794134 -0.888867 26 1 0 0.039259 -0.408002 -1.525007 27 6 0 1.645851 0.451059 -0.386796 28 6 0 2.754735 0.182396 0.425205 29 6 0 3.743267 1.148636 0.611234 30 6 0 3.633719 2.396211 -0.007066 31 6 0 2.531849 2.670078 -0.818780 32 6 0 1.546537 1.700508 -1.010707 33 1 0 0.692754 1.914978 -1.648826 34 1 0 2.441625 3.635326 -1.310050 35 1 0 4.405787 3.147341 0.137542 36 1 0 4.603507 0.925355 1.237124 37 1 0 2.845329 -0.794435 0.888983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140189 0.3575596 0.2138604 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15242 -19.15241 -10.28892 -10.24337 -10.24318 Alpha occ. eigenvalues -- -10.19540 -10.19540 -10.18947 -10.18947 -10.18895 Alpha occ. eigenvalues -- -10.18895 -10.18874 -10.18874 -10.18836 -10.18836 Alpha occ. eigenvalues -- -10.18591 -10.18591 -10.17600 -10.17599 -1.08535 Alpha occ. eigenvalues -- -0.99282 -0.85839 -0.85060 -0.80776 -0.75375 Alpha occ. eigenvalues -- -0.75324 -0.74191 -0.74173 -0.69706 -0.69122 Alpha occ. eigenvalues -- -0.64359 -0.60625 -0.60577 -0.58759 -0.57600 Alpha occ. eigenvalues -- -0.57018 -0.51995 -0.51908 -0.50866 -0.47844 Alpha occ. eigenvalues -- -0.46409 -0.45374 -0.44879 -0.44537 -0.43323 Alpha occ. eigenvalues -- -0.42870 -0.42024 -0.41768 -0.41456 -0.41388 Alpha occ. eigenvalues -- -0.39008 -0.38991 -0.38252 -0.36892 -0.36519 Alpha occ. eigenvalues -- -0.36289 -0.35489 -0.34419 -0.34199 -0.33954 Alpha occ. eigenvalues -- -0.32978 -0.32678 -0.27614 -0.25694 -0.24998 Alpha occ. eigenvalues -- -0.24618 -0.24421 -0.23572 Alpha virt. eigenvalues -- -0.00630 -0.00352 -0.00005 0.00494 0.08799 Alpha virt. eigenvalues -- 0.09455 0.10018 0.10664 0.11335 0.12811 Alpha virt. eigenvalues -- 0.13944 0.14330 0.14784 0.15106 0.16123 Alpha virt. eigenvalues -- 0.16495 0.17214 0.17433 0.17812 0.18154 Alpha virt. eigenvalues -- 0.18520 0.19183 0.20207 0.20282 0.20624 Alpha virt. eigenvalues -- 0.21513 0.22703 0.24569 0.25369 0.26080 Alpha virt. eigenvalues -- 0.27822 0.28402 0.29267 0.30742 0.30759 Alpha virt. eigenvalues -- 0.32389 0.32799 0.33808 0.34628 0.36319 Alpha virt. eigenvalues -- 0.37139 0.46221 0.46980 0.48918 0.50478 Alpha virt. eigenvalues -- 0.51733 0.52590 0.53432 0.54207 0.54279 Alpha virt. eigenvalues -- 0.54846 0.56128 0.56933 0.57236 0.57647 Alpha virt. eigenvalues -- 0.58064 0.59109 0.59208 0.59746 0.59889 Alpha virt. eigenvalues -- 0.59909 0.60750 0.60876 0.60937 0.61406 Alpha virt. eigenvalues -- 0.61970 0.62036 0.62436 0.63649 0.63919 Alpha virt. eigenvalues -- 0.65642 0.65749 0.67223 0.67564 0.68137 Alpha virt. eigenvalues -- 0.68147 0.74157 0.74449 0.75444 0.77539 Alpha virt. eigenvalues -- 0.78759 0.80555 0.81347 0.83252 0.83430 Alpha virt. eigenvalues -- 0.83960 0.84170 0.84288 0.84310 0.85229 Alpha virt. eigenvalues -- 0.85501 0.86333 0.88874 0.89754 0.90495 Alpha virt. eigenvalues -- 0.90651 0.91361 0.92136 0.92591 0.93206 Alpha virt. eigenvalues -- 0.93283 0.94965 0.95098 0.95938 0.96392 Alpha virt. eigenvalues -- 0.98827 0.99124 0.99758 1.01679 1.02470 Alpha virt. eigenvalues -- 1.03012 1.07046 1.08003 1.10837 1.11959 Alpha virt. eigenvalues -- 1.12435 1.12689 1.14895 1.16650 1.17174 Alpha virt. eigenvalues -- 1.18225 1.20870 1.21064 1.24672 1.25392 Alpha virt. eigenvalues -- 1.26039 1.27688 1.33435 1.38313 1.38421 Alpha virt. eigenvalues -- 1.41061 1.41898 1.42675 1.42958 1.44449 Alpha virt. eigenvalues -- 1.45903 1.47793 1.47816 1.48992 1.49111 Alpha virt. eigenvalues -- 1.49571 1.50565 1.51530 1.51543 1.53785 Alpha virt. eigenvalues -- 1.57989 1.61293 1.63020 1.67403 1.71606 Alpha virt. eigenvalues -- 1.72602 1.73526 1.76551 1.78797 1.79664 Alpha virt. eigenvalues -- 1.80231 1.82089 1.83811 1.85674 1.86273 Alpha virt. eigenvalues -- 1.88313 1.89406 1.89752 1.89977 1.90513 Alpha virt. eigenvalues -- 1.91697 1.93075 1.95606 1.97035 1.98230 Alpha virt. eigenvalues -- 1.98574 2.00974 2.02478 2.04182 2.05385 Alpha virt. eigenvalues -- 2.07077 2.12264 2.12803 2.13599 2.14136 Alpha virt. eigenvalues -- 2.14599 2.15231 2.15474 2.15935 2.16763 Alpha virt. eigenvalues -- 2.17492 2.19356 2.21019 2.21045 2.23634 Alpha virt. eigenvalues -- 2.24135 2.25274 2.28077 2.28175 2.29165 Alpha virt. eigenvalues -- 2.30406 2.31161 2.31539 2.35096 2.35480 Alpha virt. eigenvalues -- 2.37595 2.41461 2.45615 2.49200 2.50651 Alpha virt. eigenvalues -- 2.52672 2.58341 2.59857 2.60346 2.61977 Alpha virt. eigenvalues -- 2.63017 2.64555 2.65900 2.67161 2.69733 Alpha virt. eigenvalues -- 2.70976 2.73057 2.74546 2.74558 2.74889 Alpha virt. eigenvalues -- 2.75781 2.76220 2.80425 2.82231 2.85117 Alpha virt. eigenvalues -- 2.90602 2.94102 2.94611 3.02767 3.06851 Alpha virt. eigenvalues -- 3.10026 3.10703 3.41309 3.41658 4.07723 Alpha virt. eigenvalues -- 4.08967 4.09560 4.10192 4.11678 4.12547 Alpha virt. eigenvalues -- 4.15033 4.16451 4.26281 4.30909 4.32595 Alpha virt. eigenvalues -- 4.34590 4.39017 4.39403 4.46330 4.66097 Alpha virt. eigenvalues -- 4.66674 4.71319 4.73667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.046107 0.297463 -0.033229 -0.042205 0.178426 0.005455 2 C 0.297463 5.046098 0.178436 -0.042209 -0.033233 -0.003625 3 O -0.033229 0.178436 8.391431 0.206339 -0.047105 -0.047495 4 C -0.042205 -0.042209 0.206339 4.473989 0.206351 0.385810 5 O 0.178426 -0.033233 -0.047105 0.206351 8.391412 -0.057299 6 C 0.005455 -0.003625 -0.047495 0.385810 -0.057299 5.195589 7 H -0.000227 0.000244 -0.000579 -0.024460 0.003507 0.355169 8 H -0.000153 -0.000014 0.003455 -0.019902 0.000219 0.349841 9 H 0.000018 0.001245 -0.002088 -0.019558 -0.000018 0.359046 10 C -0.003628 0.005454 -0.057304 0.385801 -0.047497 -0.097386 11 H 0.001246 0.000019 -0.000020 -0.019559 -0.002089 0.005465 12 H 0.000244 -0.000227 0.003507 -0.024460 -0.000578 0.000601 13 H -0.000014 -0.000153 0.000219 -0.019901 0.003455 -0.000128 14 H -0.056107 0.345885 -0.043267 0.001209 -0.000997 0.002166 15 C -0.025366 0.337004 -0.035480 0.003836 0.003101 -0.000384 16 C -0.009053 -0.050393 -0.000035 0.000148 0.000108 0.000035 17 C -0.000046 0.006018 0.000580 0.000006 0.000001 0.000000 18 C 0.000029 0.000401 0.000002 0.000000 0.000000 0.000000 19 C -0.000082 0.005693 -0.000073 0.000004 0.000000 0.000000 20 C -0.001468 -0.048320 0.002182 -0.000101 -0.000007 0.000005 21 H -0.000445 -0.009197 0.000055 -0.000009 -0.000003 0.000001 22 H 0.000000 -0.000165 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000006 0.000000 0.000000 0.000000 0.000000 24 H -0.000002 -0.000176 -0.000001 0.000000 0.000000 0.000000 25 H 0.000540 -0.012681 0.014167 -0.000867 -0.000051 0.000057 26 H 0.345881 -0.056110 -0.000998 0.001209 -0.043267 -0.000269 27 C 0.337020 -0.025368 0.003100 0.003836 -0.035475 0.000238 28 C -0.050393 -0.009053 0.000108 0.000148 -0.000038 -0.000282 29 C 0.006018 -0.000046 0.000001 0.000006 0.000580 -0.000003 30 C 0.000401 0.000029 0.000000 0.000000 0.000002 0.000000 31 C 0.005693 -0.000082 0.000000 0.000004 -0.000073 0.000000 32 C -0.048323 -0.001467 -0.000007 -0.000101 0.002182 0.000000 33 H -0.009197 -0.000444 -0.000003 -0.000009 0.000055 0.000000 34 H -0.000165 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000176 -0.000002 0.000000 0.000000 -0.000001 0.000000 37 H -0.012682 0.000540 -0.000051 -0.000867 0.014168 0.000296 7 8 9 10 11 12 1 C -0.000227 -0.000153 0.000018 -0.003628 0.001246 0.000244 2 C 0.000244 -0.000014 0.001245 0.005454 0.000019 -0.000227 3 O -0.000579 0.003455 -0.002088 -0.057304 -0.000020 0.003507 4 C -0.024460 -0.019902 -0.019558 0.385801 -0.019559 -0.024460 5 O 0.003507 0.000219 -0.000018 -0.047497 -0.002089 -0.000578 6 C 0.355169 0.349841 0.359046 -0.097386 0.005465 0.000601 7 H 0.566420 -0.028494 -0.025406 0.000601 -0.000026 0.000195 8 H -0.028494 0.567473 -0.026199 -0.000127 -0.000105 0.000698 9 H -0.025406 -0.026199 0.553094 0.005465 -0.000198 -0.000026 10 C 0.000601 -0.000127 0.005465 5.195610 0.359049 0.355165 11 H -0.000026 -0.000105 -0.000198 0.359049 0.553098 -0.025407 12 H 0.000195 0.000698 -0.000026 0.355165 -0.025407 0.566426 13 H 0.000698 0.000213 -0.000105 0.349842 -0.026200 -0.028493 14 H 0.000081 -0.000200 0.001021 -0.000269 0.000030 0.000024 15 C 0.000002 0.000006 0.000033 0.000238 -0.000115 -0.000004 16 C 0.000000 0.000000 -0.000003 -0.000282 -0.000050 0.000004 17 C 0.000000 0.000000 0.000000 -0.000003 0.000006 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000002 0.000000 0.000002 0.000000 21 H 0.000000 0.000000 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15 16 17 18 1 C -0.000014 -0.056107 -0.025366 -0.009053 -0.000046 0.000029 2 C -0.000153 0.345885 0.337004 -0.050393 0.006018 0.000401 3 O 0.000219 -0.043267 -0.035480 -0.000035 0.000580 0.000002 4 C -0.019901 0.001209 0.003836 0.000148 0.000006 0.000000 5 O 0.003455 -0.000997 0.003101 0.000108 0.000001 0.000000 6 C -0.000128 0.002166 -0.000384 0.000035 0.000000 0.000000 7 H 0.000698 0.000081 0.000002 0.000000 0.000000 0.000000 8 H 0.000213 -0.000200 0.000006 0.000000 0.000000 0.000000 9 H -0.000105 0.001021 0.000033 -0.000003 0.000000 0.000000 10 C 0.349842 -0.000269 0.000238 -0.000282 -0.000003 0.000000 11 H -0.026200 0.000030 -0.000115 -0.000050 0.000006 0.000000 12 H -0.028493 0.000024 -0.000004 0.000004 0.000000 0.000000 13 H 0.567470 -0.000010 -0.000022 -0.000007 0.000000 0.000000 14 H -0.000010 0.647171 -0.049699 0.007168 -0.000093 0.000004 15 C -0.000022 -0.049699 4.740869 0.525584 -0.019179 -0.034162 16 C -0.000007 0.007168 0.525584 4.992733 0.508271 -0.035061 17 C 0.000000 -0.000093 -0.019179 0.508271 4.886917 0.546209 18 C 0.000000 0.000004 -0.034162 -0.035061 0.546209 4.853122 19 C 0.000000 0.000025 -0.013432 -0.045384 -0.025633 0.550345 20 C 0.000000 -0.004936 0.519181 -0.049027 -0.044985 -0.036518 21 H 0.000000 0.007282 -0.045739 0.006340 0.000340 0.004689 22 H 0.000000 -0.000005 0.003557 0.000822 0.004588 -0.043293 23 H 0.000000 0.000000 0.000610 0.004613 -0.043381 0.359326 24 H 0.000000 0.000003 0.003482 -0.040429 0.358035 -0.043295 25 H 0.000106 0.000439 -0.043143 0.352177 -0.044546 0.004544 26 H -0.000200 0.006786 -0.001866 0.005538 -0.000153 -0.000006 27 C 0.000006 -0.001868 -0.006480 0.000105 0.000010 0.000005 28 C 0.000000 0.005539 0.000105 -0.000010 0.000000 0.000000 29 C 0.000000 -0.000153 0.000010 0.000000 0.000000 0.000000 30 C 0.000000 -0.000006 0.000005 0.000000 0.000000 0.000000 31 C 0.000000 -0.000019 -0.000036 0.000000 0.000000 0.000000 32 C 0.000000 0.000176 0.001439 0.000034 -0.000010 -0.000003 33 H 0.000000 0.000088 0.001163 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-0.000007 0.000000 0.000000 9 H -0.000001 0.000030 -0.000115 -0.000050 0.000006 0.000000 10 C 0.000296 0.002167 -0.000384 0.000035 0.000000 0.000000 11 H 0.001066 0.001022 0.000033 -0.000003 0.000000 0.000000 12 H 0.000005 0.000081 0.000002 0.000000 0.000000 0.000000 13 H 0.000106 -0.000200 0.000006 0.000000 0.000000 0.000000 14 H 0.000439 0.006786 -0.001868 0.005539 -0.000153 -0.000006 15 C -0.043143 -0.001866 -0.006480 0.000105 0.000010 0.000005 16 C 0.352177 0.005538 0.000105 -0.000010 0.000000 0.000000 17 C -0.044546 -0.000153 0.000010 0.000000 0.000000 0.000000 18 C 0.004544 -0.000006 0.000005 0.000000 0.000000 0.000000 19 C 0.000244 -0.000019 -0.000036 0.000000 0.000000 0.000000 20 C 0.006658 0.000176 0.001439 0.000034 -0.000010 -0.000003 21 H -0.000154 0.000088 0.001163 0.000209 -0.000012 -0.000001 22 H 0.000017 0.000000 -0.000001 0.000000 0.000000 0.000000 23 H -0.000164 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.005025 0.000002 0.000000 0.000000 0.000000 0.000000 25 H 0.581888 0.001084 0.000057 0.000000 0.000000 0.000000 26 H 0.001084 0.647169 -0.049694 0.007168 -0.000093 0.000004 27 C 0.000057 -0.049694 4.740847 0.525577 -0.019178 -0.034162 28 C 0.000000 0.007168 0.525577 4.992723 0.508282 -0.035061 29 C 0.000000 -0.000093 -0.019178 0.508282 4.886920 0.546197 30 C 0.000000 0.000004 -0.034162 -0.035061 0.546197 4.853122 31 C 0.000000 0.000025 -0.013431 -0.045384 -0.025633 0.550357 32 C -0.000005 -0.004936 0.519190 -0.049027 -0.044986 -0.036518 33 H 0.000007 0.007281 -0.045739 0.006340 0.000340 0.004689 34 H 0.000000 -0.000005 0.003557 0.000822 0.004588 -0.043293 35 H 0.000000 0.000000 0.000610 0.004613 -0.043381 0.359326 36 H 0.000000 0.000003 0.003482 -0.040429 0.358035 -0.043295 37 H 0.000000 0.000439 -0.043143 0.352178 -0.044546 0.004544 31 32 33 34 35 36 1 C 0.005693 -0.048323 -0.009197 -0.000165 0.000006 -0.000176 2 C -0.000082 -0.001467 -0.000444 0.000000 0.000000 -0.000002 3 O 0.000000 -0.000007 -0.000003 0.000000 0.000000 0.000000 4 C 0.000004 -0.000101 -0.000009 0.000000 0.000000 0.000000 5 O -0.000073 0.002182 0.000055 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 0.000002 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 11 H 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000019 0.000176 0.000088 0.000000 0.000000 0.000002 15 C -0.000036 0.001439 0.001163 -0.000001 0.000000 0.000000 16 C 0.000000 0.000034 0.000209 0.000000 0.000000 0.000000 17 C 0.000000 -0.000010 -0.000012 0.000000 0.000000 0.000000 18 C 0.000000 -0.000003 -0.000001 0.000000 0.000000 0.000000 19 C -0.000012 -0.000047 0.000044 0.000000 0.000000 0.000000 20 C -0.000047 0.001761 0.000949 -0.000007 0.000000 0.000000 21 H 0.000044 0.000949 0.000016 0.000002 0.000000 0.000000 22 H 0.000000 -0.000007 0.000002 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000005 0.000007 0.000000 0.000000 0.000000 26 H 0.000025 -0.004936 0.007281 -0.000005 0.000000 0.000003 27 C -0.013431 0.519190 -0.045739 0.003557 0.000610 0.003482 28 C -0.045384 -0.049027 0.006340 0.000822 0.004613 -0.040429 29 C -0.025633 -0.044986 0.000340 0.004588 -0.043381 0.358035 30 C 0.550357 -0.036518 0.004689 -0.043293 0.359326 -0.043295 31 C 4.871385 0.517587 -0.044753 0.357392 -0.043258 0.004585 32 C 0.517587 4.991258 0.354985 -0.039240 0.004837 0.000885 33 H -0.044753 0.354985 0.594579 -0.005443 -0.000173 0.000017 34 H 0.357392 -0.039240 -0.005443 0.596831 -0.005559 -0.000186 35 H -0.043258 0.004837 -0.000173 -0.005559 0.599599 -0.005562 36 H 0.004585 0.000885 0.000017 -0.000186 -0.005562 0.597541 37 H 0.000244 0.006658 -0.000154 0.000017 -0.000164 -0.005025 37 1 C -0.012682 2 C 0.000540 3 O -0.000051 4 C -0.000867 5 O 0.014168 6 C 0.000296 7 H 0.000005 8 H 0.000106 9 H 0.001066 10 C 0.000057 11 H -0.000001 12 H 0.000000 13 H -0.000001 14 H 0.001084 15 C 0.000057 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C -0.000005 21 H 0.000007 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000439 27 C -0.043143 28 C 0.352178 29 C -0.044546 30 C 0.004544 31 C 0.000244 32 C 0.006658 33 H -0.000154 34 H 0.000017 35 H -0.000164 36 H -0.005025 37 H 0.581887 Mulliken charges: 1 1 C 0.068412 2 C 0.068428 3 O -0.535847 4 C 0.545515 5 O -0.535837 6 C -0.452904 7 H 0.152244 8 H 0.153225 9 H 0.152742 10 C -0.452905 11 H 0.152739 12 H 0.152242 13 H 0.153227 14 H 0.131450 15 C 0.134827 16 C -0.174156 17 C -0.132940 18 C -0.126337 19 C -0.134589 20 C -0.177269 21 H 0.135163 22 H 0.130692 23 H 0.129105 24 H 0.130126 25 H 0.143285 26 H 0.131450 27 C 0.134824 28 C -0.174148 29 C -0.132942 30 C -0.126336 31 C -0.134588 32 C -0.177273 33 H 0.135164 34 H 0.130692 35 H 0.129105 36 H 0.130127 37 H 0.143286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.199862 2 C 0.199878 3 O -0.535847 4 C 0.545515 5 O -0.535837 6 C 0.005307 10 C 0.005303 15 C 0.134827 16 C -0.030871 17 C -0.002813 18 C 0.002768 19 C -0.003897 20 C -0.042106 27 C 0.134824 28 C -0.030862 29 C -0.002814 30 C 0.002769 31 C -0.003896 32 C -0.042109 Electronic spatial extent (au): = 5219.8049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.6162 Z= -0.0002 Tot= 0.6162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.3795 YY= -101.2984 ZZ= -110.6420 XY= 0.0008 XZ= 6.8383 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6062 YY= 5.4749 ZZ= -3.8687 XY= 0.0008 XZ= 6.8383 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0044 YYY= -19.5147 ZZZ= 0.0006 XYY= -0.0040 XXY= 18.4457 XXZ= -0.0007 XZZ= 0.0007 YZZ= -7.4419 YYZ= -0.0002 XYZ= -6.7449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3370.1659 YYYY= -2873.3085 ZZZZ= -519.0125 XXXY= 0.0145 XXXZ= 133.3797 YYYX= -0.0011 YYYZ= 0.0024 ZZZX= 9.8229 ZZZY= -0.0032 XXYY= -1016.3110 XXZZ= -693.9803 YYZZ= -593.3281 XXYZ= -0.0107 YYXZ= -15.9603 ZZXY= 0.0012 N-N= 1.409270451557D+03 E-N=-4.697745369570D+03 KE= 8.014520459785D+02 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-31G(d)\C17H18O2\BESSELMAN\04-Apr-2 018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C17H18O2 S,S hydr obenzoin acetal\\0,1\C,-0.1051280413,0.0276930054,0.0400049484\C,-0.05 06106066,0.0109293069,1.5926054543\O,1.3526994902,0.0751672497,1.83267 01004\C,1.9696740716,0.7880502804,0.7526718015\O,0.9784648932,0.897289 5656,-0.2772706926\C,2.3542473674,2.1980310679,1.1933644122\H,3.122981 3234,2.1568984826,1.971326024\H,2.742264921,2.7685160876,0.3434361125\ H,1.4785317558,2.7185704139,1.5922168949\C,3.1616781346,-0.0301573837, 0.2629497136\H,2.824059704,-1.0061347058,-0.0981669274\H,3.6699893404, 0.4903136075,-0.5547300236\H,3.874643697,-0.1873798983,1.078640008\H,- 0.5461111893,0.9208787086,1.9648371009\C,-0.6568978935,-1.2056318362,2 .2482701688\C,0.0786699447,-2.3876472048,2.3995626268\C,-0.5118243457, -3.5184848163,2.9634601158\C,-1.8450695542,-3.4840171736,3.3781533544\ C,-2.5835217974,-2.308755296,3.2315793236\C,-1.9903274619,-1.175157637 7,2.6740984673\H,-2.5666227439,-0.2593984728,2.567296506\H,-3.61939324 53,-2.2700831438,3.558173406\H,-2.3031179099,-4.3655319007,3.818973111 6\H,0.0718426089,-4.4276425762,3.0833373855\H,1.1194689143,-2.40480783 89,2.093065706\H,0.1007296444,-0.9910071858,-0.3232519686\C,-1.3963896 052,0.5317444358,-0.5567232779\C,-1.6292457819,1.90253788,-0.723614510 2\C,-2.8472532715,2.3543019803,-1.2313432515\C,-3.8489285698,1.4431006 254,-1.5735376457\C,-3.6229436671,0.0754277195,-1.4110542407\C,-2.4014 1672,-0.376779448,-0.9099326399\H,-2.2264222301,-1.4432197363,-0.79068 01963\H,-4.3936036887,-0.6415873093,-1.6815382865\H,-4.7967720643,1.79 67375798,-1.97069207\H,-3.0131049203,3.4203449412,-1.3642030874\H,-0.8 418227291,2.6061613768,-0.4738613678\\Version=EM64L-G09RevD.01\State=1 -A\HF=-809.0992806\RMSD=2.708e-09\RMSF=2.434e-06\Dipole=-0.2268375,-0. 0852217,0.0069751\Quadrupole=3.9509081,3.2074524,-7.1583605,0.3067305, -0.1442231,-0.54512\PG=C01 [X(C17H18O2)]\\@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 1 hours 54 minutes 24.1 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 08:15:01 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-13362/250099/Gau-17590.chk" -------------------------------- C17H18O2 S,S hydrobenzoin acetal -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1051280413,0.0276930054,0.0400049484 C,0,-0.0506106066,0.0109293069,1.5926054543 O,0,1.3526994902,0.0751672497,1.8326701004 C,0,1.9696740716,0.7880502804,0.7526718015 O,0,0.9784648932,0.8972895656,-0.2772706926 C,0,2.3542473674,2.1980310679,1.1933644122 H,0,3.1229813234,2.1568984826,1.971326024 H,0,2.742264921,2.7685160876,0.3434361125 H,0,1.4785317558,2.7185704139,1.5922168949 C,0,3.1616781346,-0.0301573837,0.2629497136 H,0,2.824059704,-1.0061347058,-0.0981669274 H,0,3.6699893404,0.4903136075,-0.5547300236 H,0,3.874643697,-0.1873798983,1.078640008 H,0,-0.5461111893,0.9208787086,1.9648371009 C,0,-0.6568978935,-1.2056318362,2.2482701688 C,0,0.0786699447,-2.3876472048,2.3995626268 C,0,-0.5118243457,-3.5184848163,2.9634601158 C,0,-1.8450695542,-3.4840171736,3.3781533544 C,0,-2.5835217974,-2.308755296,3.2315793236 C,0,-1.9903274619,-1.1751576377,2.6740984673 H,0,-2.5666227439,-0.2593984728,2.567296506 H,0,-3.6193932453,-2.2700831438,3.558173406 H,0,-2.3031179099,-4.3655319007,3.8189731116 H,0,0.0718426089,-4.4276425762,3.0833373855 H,0,1.1194689143,-2.4048078389,2.093065706 H,0,0.1007296444,-0.9910071858,-0.3232519686 C,0,-1.3963896052,0.5317444358,-0.5567232779 C,0,-1.6292457819,1.90253788,-0.7236145102 C,0,-2.8472532715,2.3543019803,-1.2313432515 C,0,-3.8489285698,1.4431006254,-1.5735376457 C,0,-3.6229436671,0.0754277195,-1.4110542407 C,0,-2.40141672,-0.376779448,-0.9099326399 H,0,-2.2264222301,-1.4432197363,-0.7906801963 H,0,-4.3936036887,-0.6415873093,-1.6815382865 H,0,-4.7967720643,1.7967375798,-1.97069207 H,0,-3.0131049203,3.4203449412,-1.3642030874 H,0,-0.8418227291,2.6061613768,-0.4738613678 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5536 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4251 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.1009 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.5091 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4251 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1009 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5091 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4336 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4336 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.5265 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.5265 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0947 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.094 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.094 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4004 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4001 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3948 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0851 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3967 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.087 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3957 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0868 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3956 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0868 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0873 calculate D2E/DX2 analytically ! ! R29 R(27,28) 1.4004 calculate D2E/DX2 analytically ! ! R30 R(27,32) 1.4001 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.3948 calculate D2E/DX2 analytically ! ! R32 R(28,37) 1.0851 calculate D2E/DX2 analytically ! ! R33 R(29,30) 1.3967 calculate D2E/DX2 analytically ! ! R34 R(29,36) 1.087 calculate D2E/DX2 analytically ! ! R35 R(30,31) 1.3957 calculate D2E/DX2 analytically ! ! R36 R(30,35) 1.0868 calculate D2E/DX2 analytically ! ! R37 R(31,32) 1.3956 calculate D2E/DX2 analytically ! ! R38 R(31,34) 1.0868 calculate D2E/DX2 analytically ! ! R39 R(32,33) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 101.6762 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 108.2511 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 115.3895 calculate D2E/DX2 analytically ! ! A4 A(5,1,26) 110.4245 calculate D2E/DX2 analytically ! ! A5 A(5,1,27) 111.0227 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 109.7897 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 101.6774 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 108.2499 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 115.3896 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 110.424 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 111.0228 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 109.79 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.6196 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 106.353 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 110.5024 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 108.1321 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 108.1325 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 110.5038 calculate D2E/DX2 analytically ! ! A19 A(6,4,10) 113.0159 calculate D2E/DX2 analytically ! ! A20 A(1,5,4) 108.6188 calculate D2E/DX2 analytically ! ! A21 A(4,6,7) 110.3314 calculate D2E/DX2 analytically ! ! A22 A(4,6,8) 110.274 calculate D2E/DX2 analytically ! ! A23 A(4,6,9) 110.0643 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 108.8141 calculate D2E/DX2 analytically ! ! A25 A(7,6,9) 108.7208 calculate D2E/DX2 analytically ! ! A26 A(8,6,9) 108.5912 calculate D2E/DX2 analytically ! ! A27 A(4,10,11) 110.0646 calculate D2E/DX2 analytically ! ! A28 A(4,10,12) 110.3317 calculate D2E/DX2 analytically ! ! A29 A(4,10,13) 110.2739 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 108.7204 calculate D2E/DX2 analytically ! ! A31 A(11,10,13) 108.5909 calculate D2E/DX2 analytically ! ! A32 A(12,10,13) 108.8141 calculate D2E/DX2 analytically ! ! A33 A(2,15,16) 121.0869 calculate D2E/DX2 analytically ! ! A34 A(2,15,20) 119.8152 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 119.0621 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 120.3732 calculate D2E/DX2 analytically ! ! A37 A(15,16,25) 119.1196 calculate D2E/DX2 analytically ! ! A38 A(17,16,25) 120.4929 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 120.2755 calculate D2E/DX2 analytically ! ! A40 A(16,17,24) 119.6938 calculate D2E/DX2 analytically ! ! A41 A(18,17,24) 120.0301 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 119.6469 calculate D2E/DX2 analytically ! ! A43 A(17,18,23) 120.1805 calculate D2E/DX2 analytically ! ! A44 A(19,18,23) 120.1712 calculate D2E/DX2 analytically ! ! A45 A(18,19,20) 120.0681 calculate D2E/DX2 analytically ! ! A46 A(18,19,22) 120.1776 calculate D2E/DX2 analytically ! ! A47 A(20,19,22) 119.7524 calculate D2E/DX2 analytically ! ! A48 A(15,20,19) 120.5716 calculate D2E/DX2 analytically ! ! A49 A(15,20,21) 119.555 calculate D2E/DX2 analytically ! ! A50 A(19,20,21) 119.8734 calculate D2E/DX2 analytically ! ! A51 A(1,27,28) 121.0863 calculate D2E/DX2 analytically ! ! A52 A(1,27,32) 119.8158 calculate D2E/DX2 analytically ! ! A53 A(28,27,32) 119.0621 calculate D2E/DX2 analytically ! ! A54 A(27,28,29) 120.3732 calculate D2E/DX2 analytically ! ! A55 A(27,28,37) 119.1189 calculate D2E/DX2 analytically ! ! A56 A(29,28,37) 120.4936 calculate D2E/DX2 analytically ! ! A57 A(28,29,30) 120.2756 calculate D2E/DX2 analytically ! ! A58 A(28,29,36) 119.6945 calculate D2E/DX2 analytically ! ! A59 A(30,29,36) 120.0294 calculate D2E/DX2 analytically ! ! A60 A(29,30,31) 119.6469 calculate D2E/DX2 analytically ! ! A61 A(29,30,35) 120.1797 calculate D2E/DX2 analytically ! ! A62 A(31,30,35) 120.172 calculate D2E/DX2 analytically ! ! A63 A(30,31,32) 120.0682 calculate D2E/DX2 analytically ! ! A64 A(30,31,34) 120.1786 calculate D2E/DX2 analytically ! ! A65 A(32,31,34) 119.7514 calculate D2E/DX2 analytically ! ! A66 A(27,32,31) 120.5716 calculate D2E/DX2 analytically ! ! A67 A(27,32,33) 119.5559 calculate D2E/DX2 analytically ! ! A68 A(31,32,33) 119.8724 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -35.6143 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,14) 80.7045 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,15) -155.8514 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) 80.7049 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,14) -162.9763 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,15) -39.5322 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) -155.8504 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,14) -39.5316 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,15) 83.9126 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 29.5116 calculate D2E/DX2 analytically ! ! D11 D(26,1,5,4) -85.21 calculate D2E/DX2 analytically ! ! D12 D(27,1,5,4) 152.7739 calculate D2E/DX2 analytically ! ! D13 D(2,1,27,28) 83.6256 calculate D2E/DX2 analytically ! ! D14 D(2,1,27,32) -94.1778 calculate D2E/DX2 analytically ! ! D15 D(5,1,27,28) -31.3602 calculate D2E/DX2 analytically ! ! D16 D(5,1,27,32) 150.8364 calculate D2E/DX2 analytically ! ! D17 D(26,1,27,28) -153.7453 calculate D2E/DX2 analytically ! ! D18 D(26,1,27,32) 28.4513 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 29.5014 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) -85.2192 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,4) 152.7646 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,16) 83.6261 calculate D2E/DX2 analytically ! ! D23 D(1,2,15,20) -94.1772 calculate D2E/DX2 analytically ! ! D24 D(3,2,15,16) -31.3614 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,20) 150.8353 calculate D2E/DX2 analytically ! ! D26 D(14,2,15,16) -153.7461 calculate D2E/DX2 analytically ! ! D27 D(14,2,15,20) 28.4506 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -12.3441 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,6) 104.7846 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) -131.0425 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,1) -12.3608 calculate D2E/DX2 analytically ! ! D32 D(6,4,5,1) -131.0578 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,1) 104.7682 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,7) 64.8273 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,8) -174.9399 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,9) -55.1548 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,7) -179.148 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,8) -58.9153 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,9) 60.8698 calculate D2E/DX2 analytically ! ! D40 D(10,4,6,7) -56.494 calculate D2E/DX2 analytically ! ! D41 D(10,4,6,8) 63.7387 calculate D2E/DX2 analytically ! ! D42 D(10,4,6,9) -176.4762 calculate D2E/DX2 analytically ! ! D43 D(3,4,10,11) 60.8716 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,12) -179.1462 calculate D2E/DX2 analytically ! ! D45 D(3,4,10,13) -58.9133 calculate D2E/DX2 analytically ! ! D46 D(5,4,10,11) -55.1536 calculate D2E/DX2 analytically ! ! D47 D(5,4,10,12) 64.8286 calculate D2E/DX2 analytically ! ! D48 D(5,4,10,13) -174.9385 calculate D2E/DX2 analytically ! ! D49 D(6,4,10,11) -176.4765 calculate D2E/DX2 analytically ! ! D50 D(6,4,10,12) -56.4943 calculate D2E/DX2 analytically ! ! D51 D(6,4,10,13) 63.7385 calculate D2E/DX2 analytically ! ! D52 D(2,15,16,17) -177.6489 calculate D2E/DX2 analytically ! ! D53 D(2,15,16,25) 3.719 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,17) 0.1706 calculate D2E/DX2 analytically ! ! D55 D(20,15,16,25) -178.4614 calculate D2E/DX2 analytically ! ! D56 D(2,15,20,19) 177.3219 calculate D2E/DX2 analytically ! ! D57 D(2,15,20,21) -2.6087 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) -0.526 calculate D2E/DX2 analytically ! ! D59 D(16,15,20,21) 179.5435 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) 0.2477 calculate D2E/DX2 analytically ! ! D61 D(15,16,17,24) -179.4874 calculate D2E/DX2 analytically ! ! D62 D(25,16,17,18) 178.8608 calculate D2E/DX2 analytically ! ! D63 D(25,16,17,24) -0.8743 calculate D2E/DX2 analytically ! ! D64 D(16,17,18,19) -0.3135 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,23) -179.8909 calculate D2E/DX2 analytically ! ! D66 D(24,17,18,19) 179.4207 calculate D2E/DX2 analytically ! ! D67 D(24,17,18,23) -0.1567 calculate D2E/DX2 analytically ! ! D68 D(17,18,19,20) -0.0403 calculate D2E/DX2 analytically ! ! D69 D(17,18,19,22) -179.5413 calculate D2E/DX2 analytically ! ! D70 D(23,18,19,20) 179.5372 calculate D2E/DX2 analytically ! ! D71 D(23,18,19,22) 0.0361 calculate D2E/DX2 analytically ! ! D72 D(18,19,20,15) 0.4636 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,21) -179.6061 calculate D2E/DX2 analytically ! ! D74 D(22,19,20,15) 179.9667 calculate D2E/DX2 analytically ! ! D75 D(22,19,20,21) -0.1029 calculate D2E/DX2 analytically ! ! D76 D(1,27,28,29) -177.6494 calculate D2E/DX2 analytically ! ! D77 D(1,27,28,37) 3.7174 calculate D2E/DX2 analytically ! ! D78 D(32,27,28,29) 0.1702 calculate D2E/DX2 analytically ! ! D79 D(32,27,28,37) -178.463 calculate D2E/DX2 analytically ! ! D80 D(1,27,32,31) 177.322 calculate D2E/DX2 analytically ! ! D81 D(1,27,32,33) -2.6082 calculate D2E/DX2 analytically ! ! D82 D(28,27,32,31) -0.5259 calculate D2E/DX2 analytically ! ! D83 D(28,27,32,33) 179.5439 calculate D2E/DX2 analytically ! ! D84 D(27,28,29,30) 0.248 calculate D2E/DX2 analytically ! ! D85 D(27,28,29,36) -179.4865 calculate D2E/DX2 analytically ! ! D86 D(37,28,29,30) 178.8622 calculate D2E/DX2 analytically ! ! D87 D(37,28,29,36) -0.8723 calculate D2E/DX2 analytically ! ! D88 D(28,29,30,31) -0.3132 calculate D2E/DX2 analytically ! ! D89 D(28,29,30,35) -179.8911 calculate D2E/DX2 analytically ! ! D90 D(36,29,30,31) 179.4204 calculate D2E/DX2 analytically ! ! D91 D(36,29,30,35) -0.1575 calculate D2E/DX2 analytically ! ! D92 D(29,30,31,32) -0.0409 calculate D2E/DX2 analytically ! ! D93 D(29,30,31,34) -179.5419 calculate D2E/DX2 analytically ! ! D94 D(35,30,31,32) 179.537 calculate D2E/DX2 analytically ! ! D95 D(35,30,31,34) 0.036 calculate D2E/DX2 analytically ! ! D96 D(30,31,32,27) 0.4641 calculate D2E/DX2 analytically ! ! D97 D(30,31,32,33) -179.6059 calculate D2E/DX2 analytically ! ! D98 D(34,31,32,27) 179.9672 calculate D2E/DX2 analytically ! ! D99 D(34,31,32,33) -0.1028 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 -0.105128 0.027693 0.040005 2 6 0 -0.050611 0.010929 1.592605 3 8 0 1.352699 0.075167 1.832670 4 6 0 1.969674 0.788050 0.752672 5 8 0 0.978465 0.897290 -0.277271 6 6 0 2.354247 2.198031 1.193364 7 1 0 3.122981 2.156898 1.971326 8 1 0 2.742265 2.768516 0.343436 9 1 0 1.478532 2.718570 1.592217 10 6 0 3.161678 -0.030157 0.262950 11 1 0 2.824060 -1.006135 -0.098167 12 1 0 3.669989 0.490314 -0.554730 13 1 0 3.874644 -0.187380 1.078640 14 1 0 -0.546111 0.920879 1.964837 15 6 0 -0.656898 -1.205632 2.248270 16 6 0 0.078670 -2.387647 2.399563 17 6 0 -0.511824 -3.518485 2.963460 18 6 0 -1.845070 -3.484017 3.378153 19 6 0 -2.583522 -2.308755 3.231579 20 6 0 -1.990327 -1.175158 2.674098 21 1 0 -2.566623 -0.259398 2.567297 22 1 0 -3.619393 -2.270083 3.558173 23 1 0 -2.303118 -4.365532 3.818973 24 1 0 0.071843 -4.427643 3.083337 25 1 0 1.119469 -2.404808 2.093066 26 1 0 0.100730 -0.991007 -0.323252 27 6 0 -1.396390 0.531744 -0.556723 28 6 0 -1.629246 1.902538 -0.723615 29 6 0 -2.847253 2.354302 -1.231343 30 6 0 -3.848929 1.443101 -1.573538 31 6 0 -3.622944 0.075428 -1.411054 32 6 0 -2.401417 -0.376779 -0.909933 33 1 0 -2.226422 -1.443220 -0.790680 34 1 0 -4.393604 -0.641587 -1.681538 35 1 0 -4.796772 1.796738 -1.970692 36 1 0 -3.013105 3.420345 -1.364203 37 1 0 -0.841823 2.606161 -0.473861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553648 0.000000 3 O 2.311096 1.425144 0.000000 4 C 2.321818 2.321843 1.433616 0.000000 5 O 1.425144 2.311075 2.295166 1.433601 0.000000 6 C 3.476943 3.275080 2.432768 1.526484 2.397389 7 H 4.322523 3.849714 2.736189 2.165406 3.352872 8 H 3.963815 4.118842 3.376809 2.164859 2.645327 9 H 3.486856 3.109598 2.657298 2.161704 2.657464 10 C 3.274916 3.476848 2.397398 1.526488 2.432779 11 H 3.109346 3.486669 2.657489 2.161713 2.657315 12 H 3.849576 4.322467 3.352888 2.165414 2.736223 13 H 4.118689 3.963724 2.645316 2.164862 3.376811 14 H 2.167308 1.100947 2.082829 2.795740 2.711445 15 C 2.588817 1.509139 2.419019 3.620837 3.670837 16 C 3.381592 2.533982 2.830190 4.046381 4.331960 17 C 4.613824 3.814279 4.203507 5.439822 5.676474 18 C 5.148081 4.315428 5.028125 6.300475 6.366343 19 C 4.667716 3.805629 4.809768 6.038773 5.939571 20 C 3.455326 2.517723 3.667035 4.819510 4.671118 21 H 3.539573 2.711718 4.001587 4.996799 4.690110 22 H 5.477896 4.669335 5.761881 6.961371 6.773712 23 H 6.197756 5.402214 6.085245 7.363312 7.432717 24 H 5.398445 4.683823 4.845623 6.019736 6.361647 25 H 3.410536 2.730445 2.504492 3.565648 4.067213 26 H 1.100946 2.167323 2.711486 2.795641 2.082834 27 C 1.509142 2.588819 3.670852 3.620855 2.419019 28 C 2.533988 3.381589 4.331959 4.046446 2.830177 29 C 3.814274 4.613815 5.676463 5.439876 4.203482 30 C 4.315431 5.148087 6.366351 6.300514 5.028115 31 C 3.805638 4.667729 5.939594 6.038784 4.809770 32 C 2.517721 3.455330 4.671136 4.819493 3.667031 33 H 2.711736 3.539598 4.690158 4.996772 4.001609 34 H 4.669333 5.477900 6.773729 6.961361 5.761877 35 H 5.402217 6.197762 7.432723 7.363352 6.085232 36 H 4.683825 5.398445 6.361640 6.019819 4.845602 37 H 2.730435 3.410503 4.067179 3.565729 2.504464 6 7 8 9 10 6 C 0.000000 7 H 1.094472 0.000000 8 H 1.094710 1.780182 0.000000 9 H 1.094039 1.778599 1.777349 0.000000 10 C 2.546064 2.775475 2.831070 3.486465 0.000000 11 H 3.486467 3.791693 3.801275 4.305958 1.094040 12 H 2.775484 3.075334 2.618698 3.791701 1.094473 13 H 2.831069 2.618688 3.249635 3.801271 1.094710 14 H 3.261651 3.871696 4.105621 2.733079 4.189104 15 C 4.665270 5.066635 5.565658 4.515510 4.461475 16 C 5.259431 5.486722 6.156981 5.355827 4.430329 17 C 6.635221 6.812204 7.548510 6.688997 5.740715 18 C 7.395488 7.647262 8.327504 7.260027 6.833825 19 C 6.989063 7.354895 7.904686 6.667968 6.856536 20 C 5.696166 6.143485 6.586500 5.325840 5.802398 21 H 5.669357 6.210094 6.503700 5.116870 6.178673 22 H 7.825647 8.220454 8.728844 7.398682 7.865030 23 H 8.465532 8.683228 9.403717 8.333296 7.829736 24 H 7.258162 7.341812 8.150025 7.434418 6.069559 25 H 4.849770 4.983778 5.697188 5.160308 3.627521 26 H 4.189085 4.930355 4.642865 4.396399 3.261330 27 C 4.461681 5.427419 4.789770 4.203014 4.665145 28 C 4.430614 5.469101 4.582425 3.960715 5.259427 29 C 5.741014 6.777888 5.821874 5.178571 6.635195 30 C 6.834110 7.853859 6.991090 6.326979 7.395389 31 C 6.856767 7.828188 7.130697 6.483124 6.988886 32 C 5.802573 6.726080 6.158026 5.558412 5.695948 33 H 6.178808 7.014674 6.611565 6.060147 5.669083 34 H 7.865239 8.813285 8.163942 7.515990 7.825418 35 H 7.830030 8.853910 7.945856 7.274856 8.465437 36 H 6.069899 7.097437 6.038642 5.422887 7.258205 37 H 3.627820 4.679792 3.679676 3.108916 4.849854 11 12 13 14 15 11 H 0.000000 12 H 1.778596 0.000000 13 H 1.777347 1.780182 0.000000 14 H 4.396296 4.930427 4.642915 0.000000 15 C 4.202693 5.427246 4.789545 2.148175 0.000000 16 C 3.960353 5.468828 4.582077 3.394949 1.400396 17 C 5.178184 6.777588 5.821504 4.550425 2.425249 18 C 6.326569 7.853582 6.990758 4.804983 2.807032 19 C 6.482744 7.827984 7.130448 4.023209 2.428098 20 C 5.558089 6.725943 6.157847 2.642382 1.400105 21 H 6.059849 7.014588 6.611444 2.416294 2.155037 22 H 7.515615 8.813107 8.163720 4.708080 3.409587 23 H 7.274441 8.853616 7.945509 5.871203 3.893856 24 H 5.422489 7.097076 6.038206 5.499054 3.407309 25 H 3.108604 4.679498 3.679271 3.721665 2.148858 26 H 2.732658 3.871370 4.105307 3.051076 2.689385 27 C 4.515256 5.066549 5.565550 2.689362 3.381318 28 C 5.355697 5.486783 6.157002 3.060165 4.408886 29 C 6.688828 6.812247 7.548514 4.191125 5.438611 30 C 7.259769 7.647215 8.327429 4.868410 5.640129 31 C 6.667631 7.354746 7.904522 4.645248 4.881516 32 C 5.325472 6.143288 6.586291 3.659286 3.701971 33 H 5.116443 6.209822 6.503422 4.000660 3.428567 34 H 7.398285 8.220245 8.728620 5.526351 5.452019 35 H 8.333038 8.683187 9.403648 5.858638 6.629662 36 H 7.434316 7.341940 8.150107 4.838998 6.324661 37 H 5.160283 4.983954 5.697297 2.979073 4.687640 16 17 18 19 20 16 C 0.000000 17 C 1.394797 0.000000 18 C 2.420835 1.396675 0.000000 19 C 2.790294 2.413973 1.395721 0.000000 20 C 2.413763 2.785836 2.418186 1.395603 0.000000 21 H 3.399287 3.873085 3.402395 2.154396 1.087262 22 H 3.877096 3.401349 2.157375 1.086825 2.152744 23 H 3.405828 2.158269 1.086830 2.157310 3.403978 24 H 2.151552 1.087017 2.156826 3.400385 3.872813 25 H 1.085125 2.158467 3.406557 3.875252 3.394182 26 H 3.060198 4.191162 4.868432 4.645265 3.659309 27 C 4.408886 5.438612 5.640116 4.881491 3.701957 28 C 5.574666 6.650612 6.773925 5.855697 4.598591 29 C 6.650608 7.585528 7.505851 6.459980 5.333281 30 C 6.773934 7.505861 7.267130 6.226301 5.324668 31 C 5.855722 6.460004 6.226315 5.321539 4.573606 32 C 4.598606 5.333296 5.324672 4.573600 3.694818 33 H 4.047597 4.619539 4.657194 4.129799 3.483144 34 H 6.301217 6.702295 6.338368 5.494959 5.003200 35 H 7.770337 8.423670 8.075213 6.986929 6.187275 36 H 7.580091 8.551750 8.457214 7.357197 6.202628 37 H 5.834552 7.031029 7.275630 6.396891 5.052434 21 22 23 24 25 21 H 0.000000 22 H 2.476493 0.000000 23 H 4.300751 2.488273 0.000000 24 H 4.960046 4.301831 2.487058 0.000000 25 H 4.291264 4.962006 4.305496 2.483952 0.000000 26 H 4.000661 5.526374 5.858663 4.839023 2.979136 27 C 3.428535 5.452005 6.629645 6.324655 4.687672 28 C 4.047560 6.301203 7.770322 7.580090 5.834582 29 C 4.619507 6.702284 8.423654 8.551746 7.031053 30 C 4.657179 6.338366 8.075204 8.457219 7.275669 31 C 4.129794 5.494967 6.986934 7.357217 6.396945 32 C 3.483130 5.003203 6.187274 6.202637 5.052478 33 H 3.576755 4.640754 5.458452 5.403408 4.520578 34 H 4.640746 5.541298 6.963729 7.548408 6.910177 35 H 5.458443 6.963735 8.815447 9.380273 8.316791 36 H 5.403383 7.548400 9.380260 9.533542 7.934940 37 H 4.520510 6.910135 8.316749 7.934913 5.962012 26 27 28 29 30 26 H 0.000000 27 C 2.148173 0.000000 28 C 3.394953 1.400410 0.000000 29 C 4.550420 2.425249 1.394784 0.000000 30 C 4.804986 2.807032 2.420835 1.396688 0.000000 31 C 4.023225 2.428096 2.790293 2.413972 1.395707 32 C 2.642386 1.400090 2.413763 2.785836 2.418186 33 H 2.416324 2.155034 3.399296 3.873085 3.402387 34 H 4.708085 3.409576 3.877095 3.401357 2.157373 35 H 5.871210 3.893856 3.405821 2.158272 1.086829 36 H 5.499052 3.407316 2.151548 1.087017 2.156830 37 H 3.721654 2.148864 1.085126 2.158463 3.406565 31 32 33 34 35 31 C 0.000000 32 C 1.395615 0.000000 33 H 2.154397 1.087262 0.000000 34 H 1.086825 2.152744 2.476473 0.000000 35 H 2.157307 3.403985 4.300750 2.488289 0.000000 36 H 3.400378 3.872813 4.960046 4.301834 2.487046 37 H 3.875252 3.394176 4.291268 4.962006 4.305496 36 37 36 H 0.000000 37 H 2.483962 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 0.541053 -0.562765 -0.557364 2 6 0 -0.541099 -0.562681 0.557431 3 8 0 -1.048331 -1.891440 0.467156 4 6 0 -0.000187 -2.750745 -0.000013 5 8 0 1.048128 -1.891578 -0.466998 6 6 0 0.551631 -3.593259 1.147079 7 1 0 -0.217634 -4.275511 1.522087 8 1 0 1.409859 -4.181574 0.806903 9 1 0 0.875888 -2.945096 1.966630 10 6 0 -0.552209 -3.592926 -1.147257 11 1 0 -0.876318 -2.944545 -1.966694 12 1 0 0.216892 -4.275294 -1.522394 13 1 0 -1.410575 -4.181098 -0.807184 14 1 0 -0.039267 -0.407927 1.525058 15 6 0 -1.645778 0.451262 0.386826 16 6 0 -2.754694 0.182710 -0.425144 17 6 0 -3.743111 1.149078 -0.611212 18 6 0 -3.633398 2.396653 0.007028 19 6 0 -2.531481 2.670415 0.818736 20 6 0 -1.546298 1.700737 1.010692 21 1 0 -0.692479 1.915106 1.648795 22 1 0 -2.441151 3.635674 1.309965 23 1 0 -4.405365 3.147886 -0.137595 24 1 0 -4.603373 0.925873 -1.237097 25 1 0 -2.845439 -0.794134 -0.888867 26 1 0 0.039259 -0.408002 -1.525007 27 6 0 1.645851 0.451059 -0.386796 28 6 0 2.754735 0.182396 0.425205 29 6 0 3.743267 1.148636 0.611234 30 6 0 3.633719 2.396211 -0.007066 31 6 0 2.531849 2.670078 -0.818780 32 6 0 1.546537 1.700508 -1.010707 33 1 0 0.692754 1.914978 -1.648826 34 1 0 2.441625 3.635326 -1.310050 35 1 0 4.405787 3.147341 0.137542 36 1 0 4.603507 0.925355 1.237124 37 1 0 2.845329 -0.794435 0.888983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140189 0.3575596 0.2138604 Standard basis: 6-31G(d) (6D, 7F) There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 604 primitive gaussians, 321 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1409.2704515575 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 321 RedAO= T EigKep= 4.57D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-13362/250099/Gau-17590.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) = -809.099280606 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 321 NBasis= 321 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 321 NOA= 68 NOB= 68 NVA= 253 NVB= 253 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 centers at a time, making 19 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. 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=1111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 2.03D+02 6.14D+00. AX will form 24 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 112 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 3.92D+01 1.15D+00. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 2.63D-01 7.18D-02. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 8.42D-04 2.24D-03. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 111 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 8.14D-07 8.40D-05. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 80 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 6.67D-10 2.80D-06. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 9 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 5.40D-13 7.70D-08. 3 vectors produced by pass 7 Test12= 1.72D-14 1.00D-09 XBig12= 7.44D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 651 with 114 vectors. Isotropic polarizability for W= 0.000000 172.49 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15242 -19.15241 -10.28892 -10.24337 -10.24318 Alpha occ. eigenvalues -- -10.19540 -10.19540 -10.18947 -10.18947 -10.18895 Alpha occ. eigenvalues -- -10.18895 -10.18874 -10.18874 -10.18836 -10.18836 Alpha occ. eigenvalues -- -10.18591 -10.18591 -10.17600 -10.17599 -1.08535 Alpha occ. eigenvalues -- -0.99282 -0.85839 -0.85060 -0.80776 -0.75375 Alpha occ. eigenvalues -- -0.75324 -0.74191 -0.74173 -0.69706 -0.69122 Alpha occ. eigenvalues -- -0.64359 -0.60625 -0.60577 -0.58759 -0.57600 Alpha occ. eigenvalues -- -0.57018 -0.51995 -0.51908 -0.50866 -0.47844 Alpha occ. eigenvalues -- -0.46409 -0.45374 -0.44879 -0.44537 -0.43323 Alpha occ. eigenvalues -- -0.42870 -0.42024 -0.41768 -0.41456 -0.41388 Alpha occ. eigenvalues -- -0.39008 -0.38991 -0.38252 -0.36892 -0.36519 Alpha occ. eigenvalues -- -0.36289 -0.35489 -0.34419 -0.34199 -0.33954 Alpha occ. eigenvalues -- -0.32978 -0.32678 -0.27614 -0.25694 -0.24998 Alpha occ. eigenvalues -- -0.24618 -0.24421 -0.23572 Alpha virt. eigenvalues -- -0.00630 -0.00352 -0.00005 0.00494 0.08799 Alpha virt. eigenvalues -- 0.09455 0.10018 0.10664 0.11335 0.12811 Alpha virt. eigenvalues -- 0.13944 0.14330 0.14784 0.15106 0.16123 Alpha virt. eigenvalues -- 0.16495 0.17214 0.17433 0.17812 0.18154 Alpha virt. eigenvalues -- 0.18520 0.19183 0.20207 0.20282 0.20624 Alpha virt. eigenvalues -- 0.21513 0.22703 0.24569 0.25369 0.26080 Alpha virt. eigenvalues -- 0.27822 0.28402 0.29267 0.30742 0.30759 Alpha virt. eigenvalues -- 0.32389 0.32799 0.33808 0.34628 0.36319 Alpha virt. eigenvalues -- 0.37139 0.46221 0.46980 0.48918 0.50478 Alpha virt. eigenvalues -- 0.51733 0.52590 0.53432 0.54207 0.54279 Alpha virt. eigenvalues -- 0.54846 0.56128 0.56933 0.57236 0.57647 Alpha virt. eigenvalues -- 0.58064 0.59109 0.59208 0.59746 0.59889 Alpha virt. eigenvalues -- 0.59909 0.60750 0.60876 0.60937 0.61406 Alpha virt. eigenvalues -- 0.61970 0.62036 0.62436 0.63649 0.63919 Alpha virt. eigenvalues -- 0.65642 0.65749 0.67223 0.67564 0.68137 Alpha virt. eigenvalues -- 0.68147 0.74157 0.74449 0.75444 0.77539 Alpha virt. eigenvalues -- 0.78759 0.80555 0.81347 0.83252 0.83430 Alpha virt. eigenvalues -- 0.83960 0.84170 0.84288 0.84310 0.85229 Alpha virt. eigenvalues -- 0.85501 0.86333 0.88874 0.89754 0.90495 Alpha virt. eigenvalues -- 0.90651 0.91361 0.92136 0.92591 0.93206 Alpha virt. eigenvalues -- 0.93283 0.94965 0.95098 0.95938 0.96392 Alpha virt. eigenvalues -- 0.98827 0.99124 0.99758 1.01679 1.02470 Alpha virt. eigenvalues -- 1.03012 1.07046 1.08003 1.10837 1.11959 Alpha virt. eigenvalues -- 1.12435 1.12689 1.14895 1.16650 1.17174 Alpha virt. eigenvalues -- 1.18225 1.20870 1.21064 1.24672 1.25392 Alpha virt. eigenvalues -- 1.26039 1.27688 1.33435 1.38313 1.38421 Alpha virt. eigenvalues -- 1.41061 1.41898 1.42675 1.42958 1.44449 Alpha virt. eigenvalues -- 1.45903 1.47793 1.47816 1.48992 1.49111 Alpha virt. eigenvalues -- 1.49571 1.50565 1.51530 1.51543 1.53785 Alpha virt. eigenvalues -- 1.57989 1.61293 1.63020 1.67403 1.71606 Alpha virt. eigenvalues -- 1.72602 1.73526 1.76551 1.78797 1.79664 Alpha virt. eigenvalues -- 1.80231 1.82089 1.83811 1.85674 1.86273 Alpha virt. eigenvalues -- 1.88313 1.89406 1.89752 1.89977 1.90513 Alpha virt. eigenvalues -- 1.91697 1.93075 1.95606 1.97035 1.98230 Alpha virt. eigenvalues -- 1.98574 2.00974 2.02478 2.04182 2.05385 Alpha virt. eigenvalues -- 2.07077 2.12264 2.12803 2.13599 2.14136 Alpha virt. eigenvalues -- 2.14599 2.15231 2.15474 2.15935 2.16763 Alpha virt. eigenvalues -- 2.17492 2.19356 2.21019 2.21045 2.23634 Alpha virt. eigenvalues -- 2.24135 2.25274 2.28077 2.28175 2.29165 Alpha virt. eigenvalues -- 2.30406 2.31161 2.31539 2.35096 2.35480 Alpha virt. eigenvalues -- 2.37595 2.41461 2.45615 2.49200 2.50651 Alpha virt. eigenvalues -- 2.52672 2.58341 2.59857 2.60346 2.61977 Alpha virt. eigenvalues -- 2.63017 2.64555 2.65900 2.67161 2.69733 Alpha virt. eigenvalues -- 2.70976 2.73057 2.74546 2.74558 2.74889 Alpha virt. eigenvalues -- 2.75781 2.76220 2.80425 2.82231 2.85117 Alpha virt. eigenvalues -- 2.90602 2.94102 2.94611 3.02767 3.06851 Alpha virt. eigenvalues -- 3.10026 3.10703 3.41309 3.41658 4.07723 Alpha virt. eigenvalues -- 4.08967 4.09560 4.10192 4.11678 4.12547 Alpha virt. eigenvalues -- 4.15033 4.16451 4.26281 4.30909 4.32595 Alpha virt. eigenvalues -- 4.34590 4.39017 4.39403 4.46330 4.66097 Alpha virt. eigenvalues -- 4.66674 4.71319 4.73667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.046107 0.297463 -0.033229 -0.042205 0.178425 0.005455 2 C 0.297463 5.046098 0.178436 -0.042209 -0.033233 -0.003625 3 O -0.033229 0.178436 8.391431 0.206339 -0.047105 -0.047495 4 C -0.042205 -0.042209 0.206339 4.473989 0.206351 0.385810 5 O 0.178425 -0.033233 -0.047105 0.206351 8.391413 -0.057299 6 C 0.005455 -0.003625 -0.047495 0.385810 -0.057299 5.195589 7 H -0.000227 0.000244 -0.000579 -0.024460 0.003507 0.355169 8 H -0.000153 -0.000014 0.003455 -0.019902 0.000219 0.349841 9 H 0.000018 0.001245 -0.002088 -0.019558 -0.000018 0.359046 10 C -0.003628 0.005454 -0.057304 0.385801 -0.047497 -0.097386 11 H 0.001246 0.000019 -0.000020 -0.019559 -0.002089 0.005465 12 H 0.000244 -0.000227 0.003507 -0.024460 -0.000578 0.000601 13 H -0.000014 -0.000153 0.000219 -0.019901 0.003455 -0.000128 14 H -0.056107 0.345885 -0.043267 0.001209 -0.000997 0.002166 15 C -0.025366 0.337005 -0.035480 0.003836 0.003101 -0.000384 16 C -0.009053 -0.050393 -0.000035 0.000148 0.000108 0.000035 17 C -0.000046 0.006018 0.000580 0.000006 0.000001 0.000000 18 C 0.000029 0.000401 0.000002 0.000000 0.000000 0.000000 19 C -0.000082 0.005693 -0.000073 0.000004 0.000000 0.000000 20 C -0.001468 -0.048320 0.002182 -0.000101 -0.000007 0.000005 21 H -0.000445 -0.009197 0.000055 -0.000009 -0.000003 0.000001 22 H 0.000000 -0.000165 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000006 0.000000 0.000000 0.000000 0.000000 24 H -0.000002 -0.000176 -0.000001 0.000000 0.000000 0.000000 25 H 0.000540 -0.012681 0.014167 -0.000867 -0.000051 0.000057 26 H 0.345881 -0.056110 -0.000998 0.001209 -0.043267 -0.000269 27 C 0.337020 -0.025368 0.003100 0.003836 -0.035475 0.000238 28 C -0.050393 -0.009053 0.000108 0.000148 -0.000038 -0.000282 29 C 0.006018 -0.000046 0.000001 0.000006 0.000580 -0.000003 30 C 0.000401 0.000029 0.000000 0.000000 0.000002 0.000000 31 C 0.005693 -0.000082 0.000000 0.000004 -0.000073 0.000000 32 C -0.048323 -0.001467 -0.000007 -0.000101 0.002182 0.000000 33 H -0.009197 -0.000444 -0.000003 -0.000009 0.000055 0.000000 34 H -0.000165 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000176 -0.000002 0.000000 0.000000 -0.000001 0.000000 37 H -0.012682 0.000540 -0.000051 -0.000867 0.014168 0.000296 7 8 9 10 11 12 1 C -0.000227 -0.000153 0.000018 -0.003628 0.001246 0.000244 2 C 0.000244 -0.000014 0.001245 0.005454 0.000019 -0.000227 3 O -0.000579 0.003455 -0.002088 -0.057304 -0.000020 0.003507 4 C -0.024460 -0.019902 -0.019558 0.385801 -0.019559 -0.024460 5 O 0.003507 0.000219 -0.000018 -0.047497 -0.002089 -0.000578 6 C 0.355169 0.349841 0.359046 -0.097386 0.005465 0.000601 7 H 0.566420 -0.028494 -0.025406 0.000601 -0.000026 0.000195 8 H -0.028494 0.567473 -0.026199 -0.000127 -0.000105 0.000698 9 H -0.025406 -0.026199 0.553094 0.005465 -0.000198 -0.000026 10 C 0.000601 -0.000127 0.005465 5.195611 0.359049 0.355165 11 H -0.000026 -0.000105 -0.000198 0.359049 0.553098 -0.025407 12 H 0.000195 0.000698 -0.000026 0.355165 -0.025407 0.566426 13 H 0.000698 0.000213 -0.000105 0.349842 -0.026200 -0.028493 14 H 0.000081 -0.000200 0.001021 -0.000269 0.000030 0.000024 15 C 0.000002 0.000006 0.000033 0.000238 -0.000115 -0.000004 16 C 0.000000 0.000000 -0.000003 -0.000282 -0.000050 0.000004 17 C 0.000000 0.000000 0.000000 -0.000003 0.000006 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000002 0.000000 0.000002 0.000000 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000001 -0.000001 0.000296 0.001066 0.000005 26 H 0.000024 -0.000010 0.000030 0.002167 0.001022 0.000081 27 C -0.000004 -0.000022 -0.000115 -0.000384 0.000033 0.000002 28 C 0.000004 -0.000007 -0.000050 0.000035 -0.000003 0.000000 29 C 0.000000 0.000000 0.000006 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 C 0.000000 0.000000 0.000002 0.000005 -0.000002 0.000000 33 H 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000005 0.000106 0.001066 0.000057 -0.000001 0.000000 13 14 15 16 17 18 1 C -0.000014 -0.056107 -0.025366 -0.009053 -0.000046 0.000029 2 C -0.000153 0.345885 0.337005 -0.050393 0.006018 0.000401 3 O 0.000219 -0.043267 -0.035480 -0.000035 0.000580 0.000002 4 C -0.019901 0.001209 0.003836 0.000148 0.000006 0.000000 5 O 0.003455 -0.000997 0.003101 0.000108 0.000001 0.000000 6 C -0.000128 0.002166 -0.000384 0.000035 0.000000 0.000000 7 H 0.000698 0.000081 0.000002 0.000000 0.000000 0.000000 8 H 0.000213 -0.000200 0.000006 0.000000 0.000000 0.000000 9 H -0.000105 0.001021 0.000033 -0.000003 0.000000 0.000000 10 C 0.349842 -0.000269 0.000238 -0.000282 -0.000003 0.000000 11 H -0.026200 0.000030 -0.000115 -0.000050 0.000006 0.000000 12 H -0.028493 0.000024 -0.000004 0.000004 0.000000 0.000000 13 H 0.567470 -0.000010 -0.000022 -0.000007 0.000000 0.000000 14 H -0.000010 0.647171 -0.049699 0.007168 -0.000093 0.000004 15 C -0.000022 -0.049699 4.740868 0.525584 -0.019179 -0.034162 16 C -0.000007 0.007168 0.525584 4.992733 0.508271 -0.035061 17 C 0.000000 -0.000093 -0.019179 0.508271 4.886917 0.546209 18 C 0.000000 0.000004 -0.034162 -0.035061 0.546209 4.853122 19 C 0.000000 0.000025 -0.013432 -0.045384 -0.025634 0.550345 20 C 0.000000 -0.004936 0.519181 -0.049027 -0.044985 -0.036518 21 H 0.000000 0.007282 -0.045739 0.006340 0.000340 0.004689 22 H 0.000000 -0.000005 0.003557 0.000822 0.004588 -0.043293 23 H 0.000000 0.000000 0.000610 0.004613 -0.043381 0.359326 24 H 0.000000 0.000003 0.003482 -0.040429 0.358035 -0.043295 25 H 0.000106 0.000439 -0.043143 0.352177 -0.044546 0.004544 26 H -0.000200 0.006786 -0.001866 0.005538 -0.000153 -0.000006 27 C 0.000006 -0.001868 -0.006480 0.000105 0.000010 0.000005 28 C 0.000000 0.005539 0.000105 -0.000010 0.000000 0.000000 29 C 0.000000 -0.000153 0.000010 0.000000 0.000000 0.000000 30 C 0.000000 -0.000006 0.000005 0.000000 0.000000 0.000000 31 C 0.000000 -0.000019 -0.000036 0.000000 0.000000 0.000000 32 C 0.000000 0.000176 0.001439 0.000034 -0.000010 -0.000003 33 H 0.000000 0.000088 0.001163 0.000209 -0.000012 -0.000001 34 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 37 H -0.000001 0.001084 0.000057 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000082 -0.001468 -0.000445 0.000000 0.000000 -0.000002 2 C 0.005693 -0.048320 -0.009197 -0.000165 0.000006 -0.000176 3 O -0.000073 0.002182 0.000055 0.000000 0.000000 -0.000001 4 C 0.000004 -0.000101 -0.000009 0.000000 0.000000 0.000000 5 O 0.000000 -0.000007 -0.000003 0.000000 0.000000 0.000000 6 C 0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 7 H 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 -0.000002 -0.000001 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000025 -0.004936 0.007282 -0.000005 0.000000 0.000003 15 C -0.013432 0.519181 -0.045739 0.003557 0.000610 0.003482 16 C -0.045384 -0.049027 0.006340 0.000822 0.004613 -0.040429 17 C -0.025634 -0.044985 0.000340 0.004588 -0.043381 0.358035 18 C 0.550345 -0.036518 0.004689 -0.043293 0.359326 -0.043295 19 C 4.871389 0.517598 -0.044753 0.357392 -0.043258 0.004585 20 C 0.517598 4.991250 0.354985 -0.039240 0.004837 0.000885 21 H -0.044753 0.354985 0.594579 -0.005443 -0.000173 0.000017 22 H 0.357392 -0.039240 -0.005443 0.596831 -0.005559 -0.000186 23 H -0.043258 0.004837 -0.000173 -0.005559 0.599600 -0.005562 24 H 0.004585 0.000885 0.000017 -0.000186 -0.005562 0.597542 25 H 0.000244 0.006658 -0.000154 0.000017 -0.000164 -0.005025 26 H -0.000019 0.000176 0.000088 0.000000 0.000000 0.000002 27 C -0.000036 0.001439 0.001163 -0.000001 0.000000 0.000000 28 C 0.000000 0.000034 0.000209 0.000000 0.000000 0.000000 29 C 0.000000 -0.000010 -0.000012 0.000000 0.000000 0.000000 30 C 0.000000 -0.000003 -0.000001 0.000000 0.000000 0.000000 31 C -0.000012 -0.000047 0.000044 0.000000 0.000000 0.000000 32 C -0.000047 0.001761 0.000949 -0.000007 0.000000 0.000000 33 H 0.000044 0.000949 0.000016 0.000002 0.000000 0.000000 34 H 0.000000 -0.000007 0.000002 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 -0.000005 0.000007 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000540 0.345881 0.337020 -0.050393 0.006018 0.000401 2 C -0.012681 -0.056110 -0.025368 -0.009053 -0.000046 0.000029 3 O 0.014167 -0.000998 0.003100 0.000108 0.000001 0.000000 4 C -0.000867 0.001209 0.003836 0.000148 0.000006 0.000000 5 O -0.000051 -0.043267 -0.035475 -0.000038 0.000580 0.000002 6 C 0.000057 -0.000269 0.000238 -0.000282 -0.000003 0.000000 7 H 0.000000 0.000024 -0.000004 0.000004 0.000000 0.000000 8 H -0.000001 -0.000010 -0.000022 -0.000007 0.000000 0.000000 9 H -0.000001 0.000030 -0.000115 -0.000050 0.000006 0.000000 10 C 0.000296 0.002167 -0.000384 0.000035 0.000000 0.000000 11 H 0.001066 0.001022 0.000033 -0.000003 0.000000 0.000000 12 H 0.000005 0.000081 0.000002 0.000000 0.000000 0.000000 13 H 0.000106 -0.000200 0.000006 0.000000 0.000000 0.000000 14 H 0.000439 0.006786 -0.001868 0.005539 -0.000153 -0.000006 15 C -0.043143 -0.001866 -0.006480 0.000105 0.000010 0.000005 16 C 0.352177 0.005538 0.000105 -0.000010 0.000000 0.000000 17 C -0.044546 -0.000153 0.000010 0.000000 0.000000 0.000000 18 C 0.004544 -0.000006 0.000005 0.000000 0.000000 0.000000 19 C 0.000244 -0.000019 -0.000036 0.000000 0.000000 0.000000 20 C 0.006658 0.000176 0.001439 0.000034 -0.000010 -0.000003 21 H -0.000154 0.000088 0.001163 0.000209 -0.000012 -0.000001 22 H 0.000017 0.000000 -0.000001 0.000000 0.000000 0.000000 23 H -0.000164 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.005025 0.000002 0.000000 0.000000 0.000000 0.000000 25 H 0.581888 0.001084 0.000057 0.000000 0.000000 0.000000 26 H 0.001084 0.647169 -0.049694 0.007168 -0.000093 0.000004 27 C 0.000057 -0.049694 4.740846 0.525577 -0.019178 -0.034162 28 C 0.000000 0.007168 0.525577 4.992723 0.508282 -0.035061 29 C 0.000000 -0.000093 -0.019178 0.508282 4.886921 0.546197 30 C 0.000000 0.000004 -0.034162 -0.035061 0.546197 4.853122 31 C 0.000000 0.000025 -0.013431 -0.045384 -0.025633 0.550357 32 C -0.000005 -0.004936 0.519190 -0.049027 -0.044986 -0.036518 33 H 0.000007 0.007281 -0.045739 0.006340 0.000340 0.004689 34 H 0.000000 -0.000005 0.003557 0.000822 0.004588 -0.043293 35 H 0.000000 0.000000 0.000610 0.004613 -0.043381 0.359326 36 H 0.000000 0.000003 0.003482 -0.040429 0.358035 -0.043295 37 H 0.000000 0.000439 -0.043143 0.352178 -0.044546 0.004544 31 32 33 34 35 36 1 C 0.005693 -0.048323 -0.009197 -0.000165 0.000006 -0.000176 2 C -0.000082 -0.001467 -0.000444 0.000000 0.000000 -0.000002 3 O 0.000000 -0.000007 -0.000003 0.000000 0.000000 0.000000 4 C 0.000004 -0.000101 -0.000009 0.000000 0.000000 0.000000 5 O -0.000073 0.002182 0.000055 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 0.000002 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 11 H 0.000000 -0.000002 -0.000001 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000019 0.000176 0.000088 0.000000 0.000000 0.000002 15 C -0.000036 0.001439 0.001163 -0.000001 0.000000 0.000000 16 C 0.000000 0.000034 0.000209 0.000000 0.000000 0.000000 17 C 0.000000 -0.000010 -0.000012 0.000000 0.000000 0.000000 18 C 0.000000 -0.000003 -0.000001 0.000000 0.000000 0.000000 19 C -0.000012 -0.000047 0.000044 0.000000 0.000000 0.000000 20 C -0.000047 0.001761 0.000949 -0.000007 0.000000 0.000000 21 H 0.000044 0.000949 0.000016 0.000002 0.000000 0.000000 22 H 0.000000 -0.000007 0.000002 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000005 0.000007 0.000000 0.000000 0.000000 26 H 0.000025 -0.004936 0.007281 -0.000005 0.000000 0.000003 27 C -0.013431 0.519190 -0.045739 0.003557 0.000610 0.003482 28 C -0.045384 -0.049027 0.006340 0.000822 0.004613 -0.040429 29 C -0.025633 -0.044986 0.000340 0.004588 -0.043381 0.358035 30 C 0.550357 -0.036518 0.004689 -0.043293 0.359326 -0.043295 31 C 4.871385 0.517587 -0.044753 0.357392 -0.043258 0.004585 32 C 0.517587 4.991257 0.354985 -0.039240 0.004837 0.000885 33 H -0.044753 0.354985 0.594579 -0.005443 -0.000173 0.000017 34 H 0.357392 -0.039240 -0.005443 0.596831 -0.005559 -0.000186 35 H -0.043258 0.004837 -0.000173 -0.005559 0.599599 -0.005562 36 H 0.004585 0.000885 0.000017 -0.000186 -0.005562 0.597540 37 H 0.000244 0.006658 -0.000154 0.000017 -0.000164 -0.005025 37 1 C -0.012682 2 C 0.000540 3 O -0.000051 4 C -0.000867 5 O 0.014168 6 C 0.000296 7 H 0.000005 8 H 0.000106 9 H 0.001066 10 C 0.000057 11 H -0.000001 12 H 0.000000 13 H -0.000001 14 H 0.001084 15 C 0.000057 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C -0.000005 21 H 0.000007 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000439 27 C -0.043143 28 C 0.352178 29 C -0.044546 30 C 0.004544 31 C 0.000244 32 C 0.006658 33 H -0.000154 34 H 0.000017 35 H -0.000164 36 H -0.005025 37 H 0.581887 Mulliken charges: 1 1 C 0.068412 2 C 0.068429 3 O -0.535847 4 C 0.545515 5 O -0.535837 6 C -0.452904 7 H 0.152244 8 H 0.153225 9 H 0.152742 10 C -0.452905 11 H 0.152739 12 H 0.152242 13 H 0.153227 14 H 0.131450 15 C 0.134827 16 C -0.174156 17 C -0.132940 18 C -0.126337 19 C -0.134589 20 C -0.177269 21 H 0.135163 22 H 0.130692 23 H 0.129105 24 H 0.130127 25 H 0.143285 26 H 0.131450 27 C 0.134824 28 C -0.174147 29 C -0.132942 30 C -0.126337 31 C -0.134588 32 C -0.177272 33 H 0.135163 34 H 0.130692 35 H 0.129106 36 H 0.130127 37 H 0.143286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.199862 2 C 0.199878 3 O -0.535847 4 C 0.545515 5 O -0.535837 6 C 0.005307 10 C 0.005303 15 C 0.134827 16 C -0.030871 17 C -0.002814 18 C 0.002768 19 C -0.003897 20 C -0.042106 27 C 0.134824 28 C -0.030861 29 C -0.002815 30 C 0.002769 31 C -0.003896 32 C -0.042109 APT charges: 1 1 C 0.499815 2 C 0.499813 3 O -0.861456 4 C 1.026335 5 O -0.861465 6 C -0.037032 7 H -0.011410 8 H -0.010244 9 H -0.007253 10 C -0.037038 11 H -0.007251 12 H -0.011422 13 H -0.010239 14 H -0.079308 15 C 0.021930 16 C -0.060952 17 C 0.008764 18 C -0.027097 19 C -0.000338 20 C -0.055718 21 H 0.026179 22 H 0.010876 23 H 0.010735 24 H 0.007620 25 H 0.051725 26 H -0.079312 27 C 0.021940 28 C -0.060939 29 C 0.008780 30 C -0.027088 31 C -0.000324 32 C -0.055727 33 H 0.026177 34 H 0.010861 35 H 0.010730 36 H 0.007607 37 H 0.051725 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.420503 2 C 0.420505 3 O -0.861456 4 C 1.026335 5 O -0.861465 6 C -0.065938 10 C -0.065950 15 C 0.021930 16 C -0.009228 17 C 0.016384 18 C -0.016362 19 C 0.010538 20 C -0.029539 27 C 0.021940 28 C -0.009213 29 C 0.016386 30 C -0.016358 31 C 0.010538 32 C -0.029550 Electronic spatial extent (au): = 5219.8049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.6162 Z= -0.0002 Tot= 0.6162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.3795 YY= -101.2984 ZZ= -110.6420 XY= 0.0008 XZ= 6.8383 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6062 YY= 5.4749 ZZ= -3.8687 XY= 0.0008 XZ= 6.8383 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0043 YYY= -19.5147 ZZZ= 0.0006 XYY= -0.0040 XXY= 18.4456 XXZ= -0.0007 XZZ= 0.0007 YZZ= -7.4419 YYZ= -0.0002 XYZ= -6.7449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3370.1665 YYYY= -2873.3084 ZZZZ= -519.0124 XXXY= 0.0144 XXXZ= 133.3797 YYYX= -0.0011 YYYZ= 0.0024 ZZZX= 9.8229 ZZZY= -0.0032 XXYY= -1016.3111 XXZZ= -693.9803 YYZZ= -593.3281 XXYZ= -0.0107 YYXZ= -15.9603 ZZXY= 0.0012 N-N= 1.409270451557D+03 E-N=-4.697745371612D+03 KE= 8.014520484719D+02 Exact polarizability: 193.320 0.002 205.016 33.156 -0.002 119.129 Approx polarizability: 283.019 0.003 306.357 65.995 -0.006 198.605 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 --- -6.4229 -5.6634 -0.0004 0.0004 0.0007 2.7476 Low frequencies --- 32.0557 40.3695 42.3961 Diagonal vibrational polarizability: 11.9255594 16.1801535 34.6240216 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 -- 31.7584 40.3604 42.1667 Red. masses -- 3.4762 4.1862 3.9095 Frc consts -- 0.0021 0.0040 0.0041 IR Inten -- 0.8484 0.0902 0.4293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 0.00 -0.05 0.01 -0.01 0.01 -0.07 2 6 -0.02 -0.01 -0.06 0.00 -0.05 -0.01 -0.01 -0.01 -0.07 3 8 -0.03 0.00 -0.10 -0.02 -0.04 -0.05 -0.02 -0.01 -0.11 4 6 0.01 0.00 0.02 0.00 -0.04 0.00 0.02 0.00 -0.04 5 8 -0.03 0.00 -0.10 0.02 -0.04 0.05 -0.02 0.01 -0.11 6 6 0.06 0.17 0.12 -0.05 -0.04 0.03 0.05 0.11 0.03 7 1 0.11 0.16 0.20 -0.07 -0.04 -0.01 0.09 0.09 0.07 8 1 0.10 0.19 0.20 -0.03 -0.04 0.07 0.09 0.13 0.08 9 1 0.01 0.29 0.05 -0.09 -0.04 0.04 0.02 0.18 -0.01 10 6 0.06 -0.17 0.12 0.05 -0.04 -0.02 0.05 -0.11 0.03 11 1 0.01 -0.29 0.05 0.09 -0.04 -0.04 0.01 -0.18 -0.01 12 1 0.11 -0.16 0.20 0.07 -0.05 0.01 0.09 -0.09 0.07 13 1 0.10 -0.19 0.20 0.03 -0.04 -0.07 0.09 -0.13 0.08 14 1 -0.02 -0.03 -0.05 -0.01 -0.08 0.00 -0.01 -0.05 -0.06 15 6 -0.01 0.01 -0.03 0.03 -0.02 0.01 -0.01 0.00 -0.02 16 6 0.02 0.06 -0.09 0.08 0.09 -0.09 -0.10 -0.02 0.11 17 6 0.03 0.07 -0.06 0.12 0.13 -0.07 -0.10 -0.02 0.16 18 6 0.00 0.03 0.04 0.11 0.07 0.05 -0.01 0.02 0.08 19 6 -0.03 -0.03 0.10 0.06 -0.03 0.15 0.08 0.04 -0.05 20 6 -0.04 -0.04 0.07 0.02 -0.08 0.13 0.08 0.03 -0.10 21 1 -0.06 -0.08 0.11 -0.02 -0.16 0.21 0.15 0.05 -0.20 22 1 -0.05 -0.06 0.17 0.05 -0.08 0.25 0.15 0.07 -0.12 23 1 0.00 0.04 0.06 0.14 0.11 0.06 -0.01 0.02 0.12 24 1 0.06 0.12 -0.11 0.16 0.21 -0.16 -0.17 -0.03 0.27 25 1 0.05 0.10 -0.17 0.08 0.13 -0.18 -0.16 -0.05 0.17 26 1 -0.02 0.03 -0.05 0.01 -0.08 0.00 -0.01 0.05 -0.06 27 6 -0.01 -0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 -0.02 28 6 0.02 -0.06 -0.09 -0.08 0.09 0.09 -0.10 0.02 0.11 29 6 0.03 -0.07 -0.06 -0.12 0.13 0.07 -0.10 0.02 0.16 30 6 0.00 -0.03 0.04 -0.11 0.07 -0.05 -0.01 -0.02 0.08 31 6 -0.03 0.03 0.10 -0.06 -0.03 -0.15 0.08 -0.04 -0.05 32 6 -0.04 0.04 0.07 -0.02 -0.08 -0.13 0.08 -0.03 -0.10 33 1 -0.06 0.08 0.11 0.02 -0.16 -0.21 0.15 -0.05 -0.20 34 1 -0.05 0.06 0.17 -0.05 -0.08 -0.25 0.15 -0.07 -0.11 35 1 0.00 -0.04 0.06 -0.14 0.11 -0.06 -0.01 -0.02 0.12 36 1 0.05 -0.12 -0.11 -0.16 0.21 0.16 -0.17 0.03 0.27 37 1 0.05 -0.10 -0.17 -0.08 0.13 0.18 -0.16 0.05 0.17 4 5 6 A A A Frequencies -- 52.5159 73.1781 99.6437 Red. masses -- 4.4767 3.8965 4.2344 Frc consts -- 0.0073 0.0123 0.0248 IR Inten -- 0.0159 0.1476 0.3349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.05 0.01 -0.05 0.09 -0.07 -0.10 2 6 0.00 -0.05 0.00 0.05 0.01 0.05 0.09 0.07 -0.10 3 8 -0.01 -0.05 -0.02 0.07 0.00 0.16 0.04 0.09 0.03 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.03 0.00 0.03 5 8 0.01 -0.05 0.02 -0.07 0.00 -0.16 0.04 -0.09 0.03 6 6 -0.02 -0.05 0.01 0.19 0.00 -0.09 -0.12 -0.03 0.05 7 1 -0.03 -0.05 0.00 0.26 0.00 0.04 -0.19 0.06 0.07 8 1 -0.02 -0.05 0.02 0.14 0.01 -0.24 -0.18 -0.14 0.06 9 1 -0.03 -0.05 0.01 0.33 0.00 -0.15 -0.04 -0.05 0.03 10 6 0.02 -0.05 -0.01 -0.19 0.00 0.09 -0.12 0.03 0.05 11 1 0.03 -0.05 -0.01 -0.33 0.00 0.15 -0.04 0.05 0.03 12 1 0.03 -0.05 0.00 -0.26 0.00 -0.04 -0.19 -0.06 0.07 13 1 0.02 -0.05 -0.02 -0.14 0.01 0.24 -0.18 0.14 0.06 14 1 0.01 -0.07 0.00 0.12 0.08 0.00 0.12 0.13 -0.13 15 6 0.03 -0.02 0.00 0.03 -0.01 0.05 0.10 0.07 -0.11 16 6 -0.02 -0.01 0.08 0.07 -0.01 -0.01 0.07 0.03 -0.07 17 6 0.03 0.04 0.05 0.09 -0.01 -0.08 -0.02 -0.04 0.05 18 6 0.15 0.09 -0.06 0.06 0.00 -0.09 -0.10 -0.08 0.13 19 6 0.21 0.07 -0.13 0.01 0.00 -0.02 -0.06 -0.02 0.06 20 6 0.15 0.02 -0.10 0.00 0.00 0.04 0.04 0.05 -0.07 21 1 0.19 0.01 -0.15 -0.03 0.00 0.08 0.06 0.09 -0.10 22 1 0.30 0.11 -0.22 -0.01 0.01 -0.03 -0.11 -0.04 0.11 23 1 0.20 0.13 -0.09 0.08 0.00 -0.15 -0.18 -0.14 0.24 24 1 -0.01 0.05 0.11 0.13 -0.01 -0.13 -0.05 -0.08 0.10 25 1 -0.11 -0.04 0.15 0.10 -0.02 0.00 0.11 0.04 -0.11 26 1 -0.01 -0.07 0.00 -0.11 0.08 0.00 0.12 -0.13 -0.13 27 6 -0.03 -0.02 0.00 -0.03 -0.01 -0.05 0.10 -0.07 -0.11 28 6 0.02 -0.01 -0.08 -0.07 -0.01 0.01 0.07 -0.03 -0.07 29 6 -0.03 0.04 -0.05 -0.09 -0.01 0.08 -0.02 0.04 0.05 30 6 -0.15 0.09 0.06 -0.06 0.00 0.09 -0.10 0.08 0.13 31 6 -0.21 0.07 0.13 -0.01 0.00 0.02 -0.06 0.02 0.06 32 6 -0.15 0.02 0.10 0.00 0.00 -0.04 0.04 -0.05 -0.07 33 1 -0.19 0.01 0.15 0.03 0.00 -0.08 0.06 -0.09 -0.10 34 1 -0.30 0.11 0.22 0.01 0.01 0.03 -0.11 0.04 0.11 35 1 -0.20 0.13 0.09 -0.08 0.00 0.15 -0.18 0.14 0.24 36 1 0.01 0.05 -0.11 -0.13 -0.01 0.13 -0.05 0.08 0.10 37 1 0.11 -0.04 -0.15 -0.10 -0.02 0.00 0.11 -0.05 -0.11 7 8 9 A A A Frequencies -- 172.5834 199.5758 211.5706 Red. masses -- 4.6073 3.9088 1.0353 Frc consts -- 0.0809 0.0917 0.0273 IR Inten -- 1.2961 0.1815 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.06 -0.05 0.02 -0.04 0.00 0.00 0.00 2 6 -0.04 0.03 -0.06 0.05 0.02 0.04 0.00 0.00 0.00 3 8 0.08 -0.04 0.15 -0.01 0.05 -0.03 0.00 0.00 -0.01 4 6 0.10 0.00 0.08 0.00 0.05 0.00 0.00 0.00 0.00 5 8 0.08 0.04 0.15 0.01 0.05 0.03 0.00 0.00 0.01 6 6 0.15 -0.09 -0.01 -0.12 0.07 0.07 0.03 0.00 -0.01 7 1 0.20 -0.18 -0.08 -0.19 0.11 0.00 0.18 -0.30 -0.25 8 1 0.18 0.00 -0.09 -0.10 0.03 0.19 0.28 0.33 0.05 9 1 0.12 -0.16 0.06 -0.21 0.09 0.09 -0.33 -0.02 0.14 10 6 0.15 0.09 -0.01 0.12 0.07 -0.07 -0.03 0.00 0.01 11 1 0.12 0.16 0.06 0.21 0.09 -0.09 0.33 -0.02 -0.14 12 1 0.20 0.18 -0.08 0.19 0.11 0.00 -0.18 -0.30 0.25 13 1 0.18 0.00 -0.09 0.10 0.03 -0.19 -0.28 0.33 -0.05 14 1 -0.01 0.18 -0.10 0.13 -0.05 0.01 0.00 -0.01 0.00 15 6 -0.07 0.01 -0.10 0.04 0.01 0.15 0.00 0.00 0.00 16 6 -0.10 0.08 -0.08 0.08 -0.07 0.13 0.00 0.00 0.00 17 6 -0.08 0.13 0.00 0.08 -0.10 0.00 0.00 0.00 0.00 18 6 -0.03 0.10 0.06 0.05 -0.05 -0.09 0.00 0.00 0.00 19 6 0.01 0.03 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 20 6 -0.02 -0.01 -0.06 -0.01 0.03 0.12 0.00 0.00 0.00 21 1 0.00 -0.06 -0.07 -0.05 0.08 0.15 0.00 0.00 0.00 22 1 0.06 0.00 0.07 -0.07 0.03 -0.06 0.00 0.00 0.00 23 1 -0.03 0.12 0.12 0.08 -0.05 -0.21 0.00 0.00 -0.01 24 1 -0.11 0.18 0.02 0.13 -0.14 -0.04 0.00 -0.01 0.00 25 1 -0.15 0.10 -0.12 0.13 -0.10 0.19 0.01 0.00 0.00 26 1 -0.01 -0.18 -0.10 -0.13 -0.05 -0.01 0.00 -0.01 0.00 27 6 -0.07 -0.01 -0.10 -0.04 0.01 -0.15 0.00 0.00 0.00 28 6 -0.10 -0.08 -0.08 -0.08 -0.07 -0.13 0.00 0.00 0.00 29 6 -0.08 -0.13 0.00 -0.08 -0.10 0.00 0.00 0.00 0.00 30 6 -0.03 -0.10 0.06 -0.05 -0.05 0.09 0.00 0.00 0.00 31 6 0.01 -0.03 0.03 0.02 0.00 0.01 0.00 0.00 0.00 32 6 -0.02 0.01 -0.06 0.01 0.03 -0.12 0.00 0.00 0.00 33 1 0.00 0.06 -0.07 0.05 0.08 -0.15 0.00 0.00 0.00 34 1 0.06 0.00 0.07 0.07 0.03 0.06 0.00 0.00 0.00 35 1 -0.03 -0.12 0.12 -0.08 -0.05 0.21 0.00 0.00 0.01 36 1 -0.11 -0.18 0.02 -0.13 -0.14 0.04 0.00 -0.01 0.00 37 1 -0.15 -0.10 -0.12 -0.13 -0.10 -0.19 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 235.9050 244.2591 265.9495 Red. masses -- 4.6775 1.3176 2.4128 Frc consts -- 0.1534 0.0463 0.1005 IR Inten -- 0.2773 0.2583 0.0742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 -0.01 0.02 0.01 -0.02 0.04 2 6 0.04 0.00 0.00 0.00 0.01 0.02 0.01 0.02 0.04 3 8 0.00 0.02 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.03 4 6 0.00 0.02 0.00 -0.02 0.00 0.00 0.03 0.00 -0.03 5 8 0.00 0.02 -0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.03 6 6 -0.02 0.04 0.02 0.02 0.01 -0.02 0.09 0.02 -0.05 7 1 -0.03 0.05 0.01 0.19 -0.29 -0.23 0.03 0.21 0.19 8 1 -0.01 0.04 0.05 0.26 0.33 0.02 -0.10 -0.19 -0.16 9 1 -0.04 0.06 0.01 -0.31 0.00 0.12 0.40 0.04 -0.19 10 6 0.02 0.04 -0.02 0.02 -0.01 -0.02 0.09 -0.02 -0.05 11 1 0.04 0.06 -0.01 -0.31 0.00 0.12 0.40 -0.04 -0.19 12 1 0.03 0.05 -0.01 0.19 0.29 -0.23 0.03 -0.21 0.19 13 1 0.01 0.04 -0.05 0.26 -0.33 0.02 -0.10 0.19 -0.16 14 1 0.05 -0.01 0.00 0.00 -0.02 0.03 -0.01 -0.03 0.05 15 6 0.14 0.06 -0.07 0.02 0.04 0.01 0.02 0.08 0.05 16 6 0.19 0.02 -0.11 0.04 0.03 0.00 0.03 0.06 0.04 17 6 0.09 -0.08 0.00 0.01 0.00 0.00 0.00 0.02 0.00 18 6 -0.02 -0.13 0.12 -0.03 0.00 0.00 -0.07 0.04 -0.02 19 6 0.05 -0.02 -0.01 -0.03 0.03 -0.01 -0.08 0.08 -0.02 20 6 0.15 0.07 -0.11 0.00 0.06 0.00 -0.04 0.11 0.01 21 1 0.18 0.11 -0.16 -0.01 0.09 -0.01 -0.06 0.18 0.02 22 1 -0.01 -0.02 0.00 -0.05 0.04 -0.01 -0.11 0.09 -0.03 23 1 -0.14 -0.22 0.26 -0.06 -0.03 0.01 -0.10 0.00 -0.03 24 1 0.07 -0.12 0.04 0.02 -0.03 0.00 0.02 -0.03 -0.01 25 1 0.26 0.02 -0.13 0.06 0.02 0.01 0.06 0.06 0.05 26 1 -0.05 -0.01 0.00 0.00 0.02 0.03 -0.01 0.03 0.05 27 6 -0.14 0.06 0.07 0.02 -0.04 0.01 0.02 -0.08 0.05 28 6 -0.19 0.02 0.11 0.04 -0.03 0.00 0.03 -0.06 0.04 29 6 -0.09 -0.08 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 30 6 0.02 -0.13 -0.12 -0.03 0.00 0.00 -0.07 -0.04 -0.02 31 6 -0.05 -0.02 0.01 -0.03 -0.03 -0.01 -0.08 -0.08 -0.02 32 6 -0.15 0.07 0.11 0.00 -0.06 0.00 -0.04 -0.11 0.01 33 1 -0.18 0.11 0.16 -0.01 -0.09 -0.01 -0.06 -0.18 0.02 34 1 0.01 -0.02 0.00 -0.05 -0.04 -0.01 -0.11 -0.09 -0.03 35 1 0.14 -0.22 -0.26 -0.06 0.03 0.01 -0.10 0.00 -0.03 36 1 -0.07 -0.12 -0.04 0.02 0.03 0.00 0.02 0.03 -0.01 37 1 -0.26 0.02 0.13 0.06 -0.02 0.01 0.06 -0.06 0.05 13 14 15 A A A Frequencies -- 293.2551 325.5602 360.0993 Red. masses -- 3.0040 3.8849 3.9825 Frc consts -- 0.1522 0.2426 0.3043 IR Inten -- 0.0534 1.1820 0.7000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.10 -0.05 -0.14 -0.03 0.02 -0.03 2 6 -0.02 0.00 -0.01 0.10 0.05 -0.14 0.03 0.02 0.03 3 8 0.00 0.02 0.01 0.11 0.06 -0.04 0.10 -0.02 0.25 4 6 0.00 0.05 0.00 0.07 0.00 -0.02 0.00 -0.01 0.00 5 8 0.00 0.02 -0.01 0.11 -0.06 -0.04 -0.10 -0.02 -0.25 6 6 0.05 0.21 0.08 -0.04 -0.01 0.03 -0.14 -0.02 0.06 7 1 0.10 0.22 0.21 -0.08 -0.05 -0.11 -0.26 0.00 -0.14 8 1 0.10 0.23 0.17 0.03 0.03 0.14 -0.07 -0.04 0.28 9 1 0.01 0.38 -0.04 -0.20 -0.03 0.10 -0.38 -0.03 0.16 10 6 -0.05 0.21 -0.08 -0.04 0.01 0.03 0.14 -0.02 -0.06 11 1 -0.01 0.38 0.04 -0.20 0.03 0.10 0.38 -0.03 -0.16 12 1 -0.10 0.22 -0.21 -0.08 0.05 -0.11 0.26 0.00 0.14 13 1 -0.10 0.23 -0.17 0.03 -0.03 0.14 0.07 -0.04 -0.28 14 1 -0.04 0.03 0.00 0.19 0.11 -0.19 0.07 0.17 -0.01 15 6 -0.03 -0.07 -0.04 0.01 0.03 0.01 -0.02 -0.02 -0.02 16 6 -0.05 -0.05 -0.03 -0.07 -0.01 0.12 -0.03 0.01 -0.03 17 6 -0.01 -0.01 0.00 -0.03 0.01 0.04 -0.02 0.03 -0.01 18 6 0.06 -0.02 0.01 0.03 0.08 -0.12 -0.01 0.02 0.02 19 6 0.06 -0.06 0.01 -0.07 0.02 0.03 0.01 0.00 0.00 20 6 0.02 -0.10 -0.01 -0.09 0.00 0.10 -0.01 -0.02 -0.03 21 1 0.03 -0.16 -0.01 -0.14 0.00 0.16 0.00 -0.04 -0.04 22 1 0.09 -0.08 0.03 -0.08 0.02 0.04 0.03 -0.01 0.01 23 1 0.09 0.02 0.02 0.11 0.14 -0.27 -0.01 0.03 0.04 24 1 -0.03 0.04 0.01 -0.03 -0.01 0.04 -0.03 0.05 0.00 25 1 -0.08 -0.05 -0.04 -0.10 -0.03 0.17 -0.05 0.02 -0.05 26 1 0.04 0.03 0.00 0.19 -0.11 -0.19 -0.07 0.17 0.01 27 6 0.03 -0.07 0.04 0.01 -0.03 0.01 0.02 -0.02 0.02 28 6 0.05 -0.05 0.03 -0.07 0.01 0.12 0.03 0.01 0.03 29 6 0.01 -0.01 0.00 -0.03 -0.01 0.04 0.02 0.03 0.01 30 6 -0.06 -0.02 -0.01 0.03 -0.08 -0.12 0.01 0.02 -0.02 31 6 -0.06 -0.06 -0.01 -0.07 -0.02 0.03 -0.01 0.00 0.00 32 6 -0.02 -0.10 0.01 -0.09 0.00 0.10 0.01 -0.02 0.03 33 1 -0.03 -0.16 0.01 -0.14 0.00 0.16 0.00 -0.04 0.04 34 1 -0.09 -0.08 -0.03 -0.08 -0.02 0.04 -0.03 -0.01 -0.01 35 1 -0.09 0.02 -0.02 0.11 -0.14 -0.27 0.01 0.03 -0.04 36 1 0.03 0.04 -0.01 -0.03 0.01 0.04 0.03 0.05 0.00 37 1 0.08 -0.05 0.04 -0.10 0.03 0.17 0.05 0.02 0.05 16 17 18 A A A Frequencies -- 407.6793 418.5903 419.5764 Red. masses -- 3.5819 3.0293 3.1067 Frc consts -- 0.3508 0.3127 0.3222 IR Inten -- 0.2553 1.3023 1.2438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.02 -0.01 -0.02 -0.04 0.01 0.05 0.10 2 6 0.00 0.12 -0.02 -0.01 0.02 -0.04 0.01 -0.05 0.10 3 8 0.02 0.14 -0.02 -0.05 0.02 0.03 0.12 -0.06 -0.06 4 6 0.00 0.15 0.00 -0.07 0.00 0.03 0.16 0.00 -0.07 5 8 -0.02 0.14 0.02 -0.05 -0.02 0.03 0.12 0.06 -0.06 6 6 -0.06 -0.04 -0.13 0.03 0.01 -0.02 -0.07 -0.01 0.04 7 1 -0.13 -0.05 -0.30 0.10 -0.03 0.06 -0.24 0.08 -0.15 8 1 -0.14 -0.07 -0.28 0.01 0.05 -0.12 -0.04 -0.11 0.30 9 1 0.01 -0.28 0.03 0.11 0.01 -0.05 -0.25 -0.02 0.12 10 6 0.06 -0.04 0.13 0.03 -0.01 -0.02 -0.07 0.01 0.04 11 1 -0.01 -0.28 -0.03 0.11 -0.01 -0.05 -0.25 0.02 0.12 12 1 0.13 -0.05 0.30 0.10 0.03 0.06 -0.24 -0.08 -0.15 13 1 0.14 -0.07 0.28 0.01 -0.05 -0.12 -0.04 0.11 0.30 14 1 -0.02 0.16 -0.01 0.03 0.02 -0.06 -0.07 -0.08 0.14 15 6 -0.03 -0.01 -0.06 0.01 0.01 -0.02 -0.03 -0.04 0.04 16 6 -0.02 -0.06 -0.05 -0.07 -0.07 0.12 -0.03 0.01 0.02 17 6 -0.01 -0.05 0.02 0.07 0.03 -0.10 0.02 0.07 -0.07 18 6 0.09 -0.04 0.00 0.03 -0.01 -0.02 -0.07 0.02 0.04 19 6 0.08 -0.05 0.01 -0.06 -0.06 0.12 -0.04 0.00 0.01 20 6 0.01 -0.08 0.03 0.08 0.04 -0.09 0.02 0.03 -0.09 21 1 0.01 -0.18 0.06 0.15 0.08 -0.21 0.07 0.09 -0.18 22 1 0.09 -0.05 0.01 -0.16 -0.12 0.26 -0.02 -0.01 0.04 23 1 0.12 -0.01 -0.01 0.04 0.00 -0.03 -0.09 0.00 0.10 24 1 -0.07 -0.01 0.08 0.14 0.08 -0.21 0.08 0.10 -0.16 25 1 -0.01 -0.06 -0.05 -0.14 -0.13 0.27 -0.07 0.02 0.02 26 1 0.02 0.16 0.01 0.03 -0.02 -0.06 -0.07 0.08 0.14 27 6 0.03 -0.01 0.06 0.01 -0.01 -0.02 -0.03 0.04 0.04 28 6 0.02 -0.06 0.05 -0.07 0.07 0.12 -0.03 -0.01 0.02 29 6 0.01 -0.05 -0.02 0.07 -0.03 -0.10 0.02 -0.07 -0.07 30 6 -0.09 -0.04 0.00 0.03 0.01 -0.02 -0.07 -0.02 0.04 31 6 -0.08 -0.05 -0.01 -0.06 0.06 0.12 -0.04 0.00 0.01 32 6 -0.01 -0.08 -0.03 0.08 -0.04 -0.09 0.02 -0.03 -0.09 33 1 -0.01 -0.18 -0.06 0.15 -0.08 -0.21 0.07 -0.09 -0.18 34 1 -0.09 -0.05 -0.01 -0.16 0.12 0.26 -0.02 0.01 0.04 35 1 -0.12 -0.01 0.01 0.04 0.00 -0.03 -0.09 0.00 0.10 36 1 0.07 -0.01 -0.08 0.14 -0.08 -0.21 0.08 -0.10 -0.16 37 1 0.01 -0.06 0.05 -0.14 0.13 0.27 -0.07 -0.02 0.02 19 20 21 A A A Frequencies -- 420.7297 501.8392 508.0202 Red. masses -- 3.0385 3.5012 3.5424 Frc consts -- 0.3169 0.5195 0.5387 IR Inten -- 0.4275 8.8483 0.5916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.04 -0.02 0.05 0.00 -0.01 0.05 2 6 0.00 -0.02 0.00 0.04 0.02 0.05 0.00 -0.01 -0.05 3 8 0.00 -0.02 0.00 0.07 0.00 0.16 -0.01 -0.03 0.03 4 6 0.00 -0.02 0.00 -0.05 0.00 -0.16 0.00 -0.04 0.00 5 8 0.00 -0.02 0.00 0.07 0.00 0.16 0.01 -0.03 -0.03 6 6 0.01 0.00 0.02 -0.06 0.18 -0.13 0.01 -0.01 0.03 7 1 0.02 0.01 0.05 -0.01 0.21 0.02 0.02 -0.01 0.05 8 1 0.02 0.01 0.04 0.02 0.20 0.03 0.03 -0.01 0.06 9 1 0.00 0.04 0.00 -0.15 0.42 -0.29 -0.01 0.03 0.01 10 6 -0.01 0.00 -0.02 -0.06 -0.18 -0.13 -0.01 -0.01 -0.03 11 1 0.00 0.04 0.00 -0.15 -0.42 -0.29 0.01 0.03 -0.01 12 1 -0.02 0.01 -0.05 -0.01 -0.21 0.02 -0.02 -0.01 -0.05 13 1 -0.02 0.01 -0.05 0.02 -0.20 0.03 -0.03 -0.01 -0.06 14 1 0.00 -0.02 0.00 0.03 0.12 0.05 -0.07 0.03 -0.02 15 6 0.00 0.00 0.01 0.01 -0.01 -0.03 0.12 0.10 -0.18 16 6 0.08 0.07 -0.11 -0.01 0.00 -0.01 0.02 0.00 0.01 17 6 -0.07 -0.05 0.12 -0.01 0.01 0.01 -0.04 -0.05 0.09 18 6 -0.01 0.01 0.00 0.00 0.02 0.00 0.08 0.05 -0.13 19 6 0.06 0.06 -0.12 0.00 0.00 0.00 -0.06 -0.03 0.09 20 6 -0.08 -0.04 0.12 -0.02 -0.02 -0.01 0.01 0.02 0.01 21 1 -0.17 -0.09 0.25 -0.03 -0.03 0.00 -0.10 -0.05 0.17 22 1 0.14 0.12 -0.26 0.01 -0.02 0.03 -0.18 -0.10 0.26 23 1 -0.02 0.00 -0.01 0.00 0.02 0.00 0.12 0.07 -0.20 24 1 -0.15 -0.12 0.24 -0.02 0.01 0.03 -0.15 -0.14 0.27 25 1 0.16 0.12 -0.25 -0.04 -0.01 0.00 -0.06 -0.07 0.19 26 1 0.00 -0.02 0.00 0.03 -0.12 0.05 0.07 0.03 0.02 27 6 0.00 0.00 -0.01 0.01 0.01 -0.03 -0.12 0.10 0.18 28 6 -0.08 0.07 0.11 -0.01 0.00 -0.01 -0.02 0.00 -0.01 29 6 0.07 -0.05 -0.12 -0.01 -0.01 0.01 0.04 -0.05 -0.09 30 6 0.01 0.01 0.00 0.00 -0.02 0.00 -0.08 0.05 0.13 31 6 -0.06 0.06 0.12 0.00 0.00 0.00 0.06 -0.03 -0.09 32 6 0.08 -0.04 -0.12 -0.02 0.02 -0.01 -0.01 0.02 -0.01 33 1 0.17 -0.09 -0.25 -0.03 0.03 0.00 0.10 -0.05 -0.17 34 1 -0.14 0.12 0.26 0.01 0.02 0.03 0.18 -0.10 -0.26 35 1 0.02 0.00 0.01 0.00 -0.02 0.00 -0.12 0.07 0.20 36 1 0.15 -0.12 -0.24 -0.02 -0.01 0.03 0.15 -0.14 -0.27 37 1 -0.16 0.12 0.25 -0.04 0.01 0.00 0.06 -0.07 -0.19 22 23 24 A A A Frequencies -- 547.2697 580.5599 628.3450 Red. masses -- 3.3706 4.1760 5.1363 Frc consts -- 0.5948 0.8293 1.1948 IR Inten -- 19.8756 1.4285 0.4308 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.19 0.16 -0.05 0.07 0.00 -0.11 -0.03 2 6 0.04 0.00 0.19 0.16 0.05 0.07 0.00 -0.11 0.03 3 8 -0.01 0.04 -0.06 0.02 0.17 -0.06 -0.08 -0.03 0.05 4 6 0.00 0.00 0.02 -0.14 0.00 0.07 0.00 0.10 0.00 5 8 -0.01 -0.04 -0.06 0.02 -0.17 -0.06 0.08 -0.03 -0.05 6 6 0.01 -0.02 0.01 0.01 0.00 0.00 -0.07 0.11 -0.15 7 1 0.03 -0.04 0.01 0.19 -0.14 0.12 -0.11 0.10 -0.24 8 1 0.01 0.00 -0.03 0.01 0.14 -0.25 -0.11 0.10 -0.24 9 1 0.04 -0.06 0.03 0.15 -0.03 -0.04 -0.03 -0.01 -0.07 10 6 0.01 0.02 0.01 0.01 0.00 0.00 0.07 0.11 0.15 11 1 0.04 0.06 0.03 0.15 0.03 -0.04 0.03 -0.01 0.07 12 1 0.03 0.04 0.01 0.19 0.14 0.12 0.11 0.10 0.24 13 1 0.01 0.00 -0.03 0.01 -0.14 -0.25 0.11 0.10 0.24 14 1 -0.19 -0.04 0.31 0.11 0.04 0.11 0.05 -0.15 0.01 15 6 0.08 0.02 -0.15 -0.03 -0.11 0.07 0.09 -0.01 0.04 16 6 -0.01 -0.01 -0.04 -0.04 -0.02 0.01 0.01 0.16 0.06 17 6 -0.05 0.00 0.07 0.02 0.07 -0.03 -0.12 0.04 -0.04 18 6 0.04 0.07 -0.08 -0.08 0.03 0.07 -0.08 0.02 -0.06 19 6 -0.04 -0.04 0.06 0.02 -0.01 -0.07 -0.01 -0.18 -0.07 20 6 -0.02 -0.03 -0.06 -0.06 -0.08 -0.03 0.10 -0.05 0.03 21 1 -0.10 -0.10 0.08 -0.01 -0.02 -0.13 0.04 0.07 0.07 22 1 -0.09 -0.13 0.24 0.19 0.02 -0.16 -0.03 -0.19 -0.04 23 1 0.06 0.08 -0.09 -0.07 0.05 0.08 0.01 0.14 0.05 24 1 -0.15 -0.06 0.24 0.10 0.12 -0.17 -0.08 -0.11 -0.03 25 1 -0.15 -0.05 0.08 -0.07 0.05 -0.14 -0.01 0.15 0.08 26 1 -0.19 0.04 0.31 0.11 -0.04 0.11 -0.05 -0.15 -0.01 27 6 0.08 -0.02 -0.15 -0.03 0.11 0.07 -0.09 -0.01 -0.04 28 6 -0.01 0.01 -0.04 -0.04 0.02 0.01 -0.01 0.16 -0.06 29 6 -0.05 0.00 0.07 0.02 -0.07 -0.03 0.12 0.04 0.04 30 6 0.04 -0.07 -0.08 -0.08 -0.03 0.07 0.08 0.02 0.06 31 6 -0.04 0.04 0.06 0.02 0.01 -0.07 0.01 -0.18 0.07 32 6 -0.02 0.03 -0.06 -0.06 0.08 -0.03 -0.10 -0.05 -0.03 33 1 -0.10 0.10 0.08 -0.01 0.02 -0.13 -0.04 0.07 -0.07 34 1 -0.09 0.13 0.24 0.19 -0.02 -0.16 0.03 -0.19 0.04 35 1 0.06 -0.08 -0.09 -0.07 -0.05 0.08 -0.01 0.14 -0.05 36 1 -0.15 0.06 0.24 0.10 -0.12 -0.17 0.08 -0.11 0.03 37 1 -0.15 0.05 0.08 -0.07 -0.05 -0.14 0.01 0.15 -0.08 25 26 27 A A A Frequencies -- 633.6403 639.5073 659.9161 Red. masses -- 6.3749 5.3839 6.0926 Frc consts -- 1.5080 1.2973 1.5633 IR Inten -- 0.4961 0.5332 10.6709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.01 0.02 0.10 0.04 0.05 0.13 -0.10 2 6 -0.04 0.04 -0.01 -0.02 0.10 -0.04 0.05 -0.13 -0.10 3 8 0.01 0.01 -0.02 0.06 0.03 -0.02 -0.09 -0.13 0.06 4 6 0.03 0.00 -0.01 0.00 -0.09 0.00 -0.05 0.00 0.03 5 8 0.01 -0.01 -0.02 -0.06 0.03 0.02 -0.09 0.13 0.06 6 6 0.00 0.00 0.00 0.06 -0.10 0.13 -0.01 -0.01 0.01 7 1 -0.02 0.01 -0.02 0.09 -0.09 0.20 -0.02 0.01 0.01 8 1 0.00 -0.01 0.02 0.10 -0.10 0.21 -0.02 -0.02 0.01 9 1 -0.01 -0.01 0.01 0.02 0.00 0.07 0.00 -0.02 0.02 10 6 0.00 0.00 0.00 -0.06 -0.10 -0.13 -0.01 0.01 0.01 11 1 -0.01 0.01 0.01 -0.02 0.00 -0.07 0.00 0.02 0.02 12 1 -0.02 -0.01 -0.02 -0.09 -0.09 -0.20 -0.02 -0.01 0.01 13 1 0.00 0.01 0.02 -0.10 -0.10 -0.21 -0.02 0.02 0.01 14 1 -0.06 0.08 -0.01 -0.06 0.13 -0.02 0.20 -0.21 -0.17 15 6 -0.09 -0.02 -0.06 -0.04 0.11 0.03 0.12 -0.14 0.02 16 6 0.02 -0.22 -0.08 -0.07 0.10 0.02 0.12 0.02 0.05 17 6 0.20 -0.04 0.09 -0.16 -0.03 -0.13 0.12 0.06 0.14 18 6 0.08 0.01 0.08 0.03 -0.12 -0.01 -0.11 0.15 -0.04 19 6 -0.01 0.25 0.09 0.07 -0.11 -0.02 -0.09 -0.04 -0.04 20 6 -0.17 0.05 -0.07 0.15 0.04 0.12 -0.07 -0.08 -0.12 21 1 -0.11 -0.09 -0.11 0.17 0.04 0.10 -0.12 0.05 -0.10 22 1 0.04 0.24 0.10 -0.07 -0.04 -0.12 0.08 -0.11 0.07 23 1 -0.07 -0.17 -0.09 0.13 0.01 0.10 -0.14 0.11 -0.11 24 1 0.14 0.12 0.10 -0.15 0.00 -0.16 0.17 -0.11 0.13 25 1 -0.03 -0.21 -0.10 0.09 0.06 0.08 -0.04 0.08 -0.05 26 1 -0.06 -0.08 -0.01 0.06 0.13 0.02 0.20 0.21 -0.17 27 6 -0.09 0.02 -0.06 0.04 0.11 -0.03 0.12 0.14 0.02 28 6 0.02 0.22 -0.08 0.07 0.10 -0.02 0.12 -0.02 0.05 29 6 0.20 0.04 0.09 0.16 -0.03 0.13 0.12 -0.06 0.14 30 6 0.08 -0.01 0.08 -0.03 -0.12 0.01 -0.11 -0.15 -0.04 31 6 -0.01 -0.25 0.09 -0.07 -0.11 0.02 -0.09 0.04 -0.04 32 6 -0.17 -0.05 -0.07 -0.15 0.04 -0.12 -0.07 0.08 -0.12 33 1 -0.11 0.09 -0.11 -0.17 0.04 -0.10 -0.12 -0.05 -0.10 34 1 0.04 -0.24 0.10 0.07 -0.04 0.12 0.08 0.11 0.07 35 1 -0.07 0.17 -0.09 -0.13 0.01 -0.10 -0.14 -0.11 -0.11 36 1 0.14 -0.12 0.10 0.15 0.00 0.16 0.17 0.11 0.13 37 1 -0.03 0.21 -0.10 -0.09 0.06 -0.08 -0.04 -0.08 -0.05 28 29 30 A A A Frequencies -- 667.2798 715.5273 715.6302 Red. masses -- 6.1270 1.9061 2.1104 Frc consts -- 1.6074 0.5750 0.6368 IR Inten -- 3.2102 35.9790 7.2204 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.06 0.04 0.00 -0.01 0.00 0.01 0.00 -0.01 2 6 -0.18 -0.06 -0.04 0.00 0.01 0.00 -0.01 0.00 0.01 3 8 -0.15 -0.12 0.11 0.01 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 8 0.15 -0.12 -0.11 0.01 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.05 0.07 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.07 0.07 -0.14 0.01 -0.01 0.01 0.00 0.01 -0.01 8 1 -0.06 0.08 -0.15 0.00 0.01 -0.02 0.00 0.00 -0.01 9 1 -0.04 0.02 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 10 6 0.05 0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.04 0.02 0.07 0.01 0.00 -0.01 0.00 0.00 0.01 12 1 0.07 0.07 0.14 0.01 0.01 0.01 0.00 0.01 0.01 13 1 0.06 0.08 0.15 0.00 -0.01 -0.02 0.00 0.00 0.01 14 1 -0.29 -0.06 0.01 0.02 0.00 0.00 0.00 -0.02 0.01 15 6 -0.10 0.11 -0.02 -0.05 -0.02 0.07 -0.06 -0.02 0.07 16 6 -0.06 -0.06 -0.02 0.02 0.02 -0.05 0.02 0.02 -0.07 17 6 -0.01 -0.06 -0.08 -0.06 -0.04 0.08 -0.06 -0.05 0.08 18 6 0.09 -0.12 0.05 0.04 0.01 -0.04 0.05 0.01 -0.05 19 6 0.05 0.13 0.05 -0.05 -0.03 0.09 -0.05 -0.03 0.10 20 6 0.01 0.11 0.10 0.03 0.03 -0.04 0.04 0.04 -0.05 21 1 0.04 -0.01 0.10 0.19 0.13 -0.29 0.19 0.13 -0.29 22 1 -0.10 0.20 -0.05 0.06 0.06 -0.11 0.04 0.06 -0.08 23 1 0.05 -0.17 0.04 0.21 0.13 -0.32 0.21 0.13 -0.32 24 1 -0.05 0.08 -0.07 0.05 0.06 -0.11 0.03 0.05 -0.09 25 1 0.07 -0.11 0.06 0.17 0.11 -0.29 0.17 0.11 -0.30 26 1 0.29 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.01 27 6 0.10 0.11 0.02 -0.05 0.02 0.07 0.06 -0.02 -0.07 28 6 0.06 -0.06 0.02 0.02 -0.02 -0.05 -0.02 0.02 0.06 29 6 0.01 -0.06 0.08 -0.06 0.04 0.08 0.06 -0.05 -0.08 30 6 -0.09 -0.12 -0.05 0.04 -0.01 -0.04 -0.05 0.01 0.05 31 6 -0.05 0.13 -0.05 -0.05 0.03 0.09 0.05 -0.03 -0.10 32 6 -0.01 0.11 -0.10 0.03 -0.03 -0.04 -0.04 0.04 0.05 33 1 -0.04 -0.01 -0.10 0.19 -0.13 -0.29 -0.19 0.13 0.29 34 1 0.10 0.20 0.05 0.06 -0.06 -0.11 -0.04 0.06 0.08 35 1 -0.05 -0.17 -0.04 0.21 -0.13 -0.32 -0.21 0.13 0.32 36 1 0.05 0.08 0.07 0.05 -0.06 -0.11 -0.03 0.05 0.09 37 1 -0.07 -0.11 -0.06 0.17 -0.11 -0.29 -0.17 0.11 0.29 31 32 33 A A A Frequencies -- 763.0067 777.5027 822.8935 Red. masses -- 1.6763 1.8038 6.8085 Frc consts -- 0.5750 0.6425 2.7164 IR Inten -- 6.1882 58.3578 10.0436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.00 0.02 -0.09 -0.06 0.04 2 6 0.00 0.00 0.05 -0.01 0.00 0.02 0.09 -0.06 -0.04 3 8 0.01 0.00 -0.01 -0.03 -0.02 0.01 0.32 -0.12 -0.13 4 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 -0.06 0.00 5 8 -0.01 0.00 0.01 -0.03 0.02 0.01 -0.32 -0.12 0.13 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.10 -0.17 7 1 0.00 0.00 0.00 -0.03 0.03 -0.03 -0.07 0.14 -0.11 8 1 0.00 0.00 0.00 0.01 -0.03 0.05 -0.04 0.13 -0.10 9 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.14 0.26 -0.28 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.08 0.10 0.17 11 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.14 0.26 0.28 12 1 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.07 0.14 0.11 13 1 0.00 0.00 0.00 0.01 0.03 0.05 0.04 0.13 0.10 14 1 0.05 -0.03 0.02 -0.08 0.00 0.06 0.08 -0.05 -0.03 15 6 -0.06 -0.03 0.09 0.07 0.05 -0.11 0.02 0.02 -0.04 16 6 0.01 0.01 -0.06 -0.02 -0.02 0.05 -0.04 -0.01 -0.02 17 6 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.06 -0.01 -0.05 18 6 0.05 0.02 -0.06 -0.05 -0.03 0.07 0.02 -0.04 0.02 19 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.08 0.03 20 6 0.03 0.03 -0.04 -0.03 -0.03 0.05 0.01 0.05 0.04 21 1 -0.06 -0.05 0.10 0.04 0.03 -0.07 0.02 0.04 0.04 22 1 -0.21 -0.12 0.31 0.21 0.13 -0.31 -0.05 0.13 -0.05 23 1 -0.16 -0.14 0.29 0.18 0.14 -0.30 0.05 -0.01 -0.05 24 1 -0.22 -0.11 0.30 0.19 0.12 -0.29 -0.07 0.07 -0.06 25 1 -0.06 -0.05 0.08 0.03 0.02 -0.03 -0.02 -0.03 0.01 26 1 -0.05 -0.03 -0.02 -0.08 0.00 0.06 -0.08 -0.05 0.03 27 6 0.06 -0.03 -0.09 0.07 -0.05 -0.11 -0.02 0.02 0.04 28 6 -0.01 0.01 0.06 -0.02 0.02 0.05 0.04 -0.01 0.02 29 6 0.02 0.00 0.01 0.01 0.00 0.00 0.06 -0.01 0.05 30 6 -0.05 0.02 0.06 -0.05 0.03 0.07 -0.02 -0.04 -0.02 31 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.08 -0.03 32 6 -0.03 0.03 0.04 -0.03 0.03 0.05 -0.01 0.05 -0.04 33 1 0.06 -0.05 -0.10 0.04 -0.03 -0.07 -0.02 0.04 -0.04 34 1 0.21 -0.12 -0.31 0.21 -0.13 -0.31 0.05 0.13 0.05 35 1 0.16 -0.14 -0.29 0.18 -0.14 -0.30 -0.05 -0.01 0.05 36 1 0.22 -0.11 -0.30 0.19 -0.12 -0.29 0.07 0.07 0.06 37 1 0.06 -0.05 -0.08 0.03 -0.02 -0.03 0.02 -0.03 -0.01 34 35 36 A A A Frequencies -- 864.3893 865.9097 875.2342 Red. masses -- 1.2480 1.2571 4.3529 Frc consts -- 0.5494 0.5553 1.9646 IR Inten -- 0.2346 0.0950 2.0251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.18 0.12 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.18 -0.12 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.15 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.08 5 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.15 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.10 0.09 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.11 -0.20 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.05 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.05 0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.10 0.09 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 -0.11 -0.20 14 1 0.01 0.00 0.00 0.03 -0.01 0.00 0.22 -0.32 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.02 16 6 -0.02 -0.02 0.04 0.02 0.01 -0.04 -0.07 -0.03 -0.06 17 6 -0.03 -0.02 0.04 0.02 0.02 -0.05 -0.11 -0.01 -0.09 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 19 6 0.03 0.02 -0.04 -0.03 -0.01 0.04 0.00 0.12 0.06 20 6 0.03 0.02 -0.04 -0.03 -0.02 0.04 0.00 0.06 0.04 21 1 -0.18 -0.13 0.29 0.18 0.13 -0.28 0.01 0.05 0.04 22 1 -0.17 -0.11 0.26 0.17 0.13 -0.27 -0.08 0.18 -0.05 23 1 0.02 0.01 -0.03 0.00 0.00 0.01 0.07 -0.01 -0.03 24 1 0.18 0.13 -0.30 -0.19 -0.11 0.29 -0.18 0.12 -0.03 25 1 0.15 0.11 -0.26 -0.16 -0.12 0.27 -0.11 -0.06 -0.01 26 1 0.01 0.00 0.00 -0.03 -0.01 0.00 0.22 0.32 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.02 28 6 -0.02 0.02 0.04 -0.02 0.01 0.04 -0.07 0.03 -0.06 29 6 -0.03 0.02 0.04 -0.02 0.02 0.05 -0.11 0.01 -0.09 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.02 31 6 0.03 -0.02 -0.04 0.03 -0.01 -0.04 0.00 -0.12 0.06 32 6 0.03 -0.02 -0.04 0.03 -0.02 -0.04 0.00 -0.06 0.04 33 1 -0.18 0.13 0.29 -0.18 0.13 0.28 0.01 -0.05 0.04 34 1 -0.17 0.11 0.26 -0.17 0.13 0.27 -0.08 -0.18 -0.05 35 1 0.02 -0.01 -0.03 0.00 0.00 -0.01 0.08 0.01 -0.03 36 1 0.18 -0.13 -0.30 0.19 -0.11 -0.29 -0.18 -0.12 -0.04 37 1 0.15 -0.11 -0.26 0.16 -0.12 -0.26 -0.11 0.06 -0.01 37 38 39 A A A Frequencies -- 885.8444 911.7951 929.0330 Red. masses -- 3.3016 2.6945 1.4794 Frc consts -- 1.5265 1.3198 0.7523 IR Inten -- 8.2414 59.1021 0.0152 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.07 0.15 -0.11 0.01 -0.02 0.06 0.01 -0.02 2 6 -0.16 0.07 -0.15 -0.11 -0.01 -0.02 -0.06 0.01 0.02 3 8 0.08 -0.04 0.00 0.15 -0.04 -0.03 0.02 -0.01 -0.01 4 6 0.00 -0.01 0.00 -0.11 0.00 0.10 0.00 0.01 0.00 5 8 -0.08 -0.04 0.00 0.15 0.04 -0.03 -0.02 -0.01 0.01 6 6 -0.01 0.01 -0.02 -0.08 0.05 0.02 0.00 0.00 0.00 7 1 -0.01 0.02 0.00 0.13 -0.16 0.06 -0.01 0.00 -0.01 8 1 0.00 0.01 0.00 -0.12 0.23 -0.40 0.00 -0.01 0.00 9 1 -0.04 0.06 -0.05 0.15 -0.10 0.03 0.00 -0.01 0.01 10 6 0.01 0.01 0.02 -0.08 -0.05 0.02 0.00 0.00 0.00 11 1 0.04 0.06 0.05 0.15 0.09 0.03 0.00 -0.01 -0.01 12 1 0.01 0.02 0.00 0.13 0.16 0.06 0.01 0.00 0.01 13 1 0.00 0.01 0.00 -0.12 -0.23 -0.40 0.00 -0.01 0.00 14 1 -0.39 0.18 -0.04 -0.20 0.04 0.01 -0.08 0.02 0.03 15 6 -0.06 0.01 0.03 -0.02 0.02 -0.02 -0.03 -0.01 0.03 16 6 0.06 0.04 0.06 0.04 0.03 0.01 0.04 0.03 -0.04 17 6 0.11 0.01 0.06 0.05 0.00 0.03 0.02 0.00 0.01 18 6 -0.02 0.04 -0.05 -0.03 0.00 0.02 -0.04 -0.02 0.05 19 6 -0.01 -0.08 -0.03 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 20 6 0.00 -0.03 0.01 0.02 0.00 -0.01 0.04 0.02 -0.06 21 1 0.11 0.06 -0.18 -0.06 -0.05 0.11 -0.20 -0.14 0.31 22 1 0.04 -0.10 0.00 0.04 -0.02 -0.05 0.05 0.01 -0.06 23 1 -0.17 -0.09 0.14 0.05 0.05 -0.16 0.20 0.15 -0.34 24 1 0.10 -0.17 0.14 0.08 -0.06 0.02 0.00 -0.04 0.05 25 1 0.14 0.07 -0.01 -0.03 -0.03 0.15 -0.15 -0.12 0.30 26 1 0.39 0.18 0.04 -0.20 -0.05 0.01 0.08 0.02 -0.03 27 6 0.06 0.01 -0.03 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 28 6 -0.06 0.04 -0.06 0.04 -0.03 0.01 -0.04 0.03 0.04 29 6 -0.11 0.01 -0.06 0.05 0.00 0.03 -0.02 0.00 -0.01 30 6 0.02 0.04 0.05 -0.03 0.00 0.02 0.04 -0.02 -0.05 31 6 0.01 -0.08 0.03 -0.01 0.03 -0.01 0.01 -0.02 0.00 32 6 0.00 -0.03 -0.01 0.02 0.00 -0.01 -0.04 0.02 0.06 33 1 -0.11 0.06 0.18 -0.06 0.05 0.11 0.20 -0.15 -0.31 34 1 -0.04 -0.10 0.00 0.04 0.02 -0.05 -0.05 0.01 0.06 35 1 0.17 -0.09 -0.14 0.05 -0.05 -0.16 -0.20 0.15 0.34 36 1 -0.10 -0.17 -0.14 0.08 0.06 0.02 0.00 -0.04 -0.05 37 1 -0.14 0.07 0.01 -0.03 0.03 0.15 0.15 -0.12 -0.30 40 41 42 A A A Frequencies -- 931.8919 936.5174 972.7765 Red. masses -- 1.4270 1.5530 1.3514 Frc consts -- 0.7301 0.8025 0.7535 IR Inten -- 0.8033 4.4355 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.01 0.01 0.02 0.01 0.00 0.00 0.01 0.00 3 8 0.00 -0.02 0.00 -0.04 0.02 0.01 -0.01 0.00 0.00 4 6 0.02 0.00 0.06 0.08 0.00 0.05 0.00 -0.02 0.00 5 8 0.00 0.02 0.00 -0.04 -0.02 0.01 0.01 0.00 0.00 6 6 -0.01 0.07 -0.01 0.02 0.10 -0.02 -0.01 0.00 -0.01 7 1 -0.08 0.04 -0.20 -0.17 0.12 -0.37 0.01 -0.01 0.02 8 1 -0.10 0.03 -0.18 -0.13 -0.03 -0.17 0.01 0.01 0.00 9 1 0.06 -0.16 0.14 0.06 -0.24 0.23 -0.01 0.03 -0.04 10 6 -0.01 -0.07 -0.01 0.02 -0.10 -0.02 0.01 0.00 0.01 11 1 0.06 0.16 0.14 0.06 0.24 0.23 0.01 0.03 0.04 12 1 -0.08 -0.04 -0.20 -0.17 -0.12 -0.37 -0.01 -0.01 -0.02 13 1 -0.10 -0.03 -0.18 -0.13 0.03 -0.17 -0.01 0.01 0.00 14 1 -0.05 0.01 0.03 0.08 0.01 -0.02 0.00 0.01 0.00 15 6 0.02 0.02 -0.03 -0.01 -0.01 0.03 -0.01 0.00 0.01 16 6 -0.02 -0.02 0.04 0.01 0.01 -0.03 0.03 0.02 -0.05 17 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.02 0.04 18 6 0.03 0.02 -0.05 -0.02 -0.01 0.03 -0.01 0.00 0.01 19 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 -0.06 20 6 -0.03 -0.02 0.05 0.02 0.01 -0.03 -0.03 -0.02 0.04 21 1 0.17 0.12 -0.27 -0.11 -0.07 0.17 0.17 0.12 -0.26 22 1 -0.03 -0.03 0.04 0.02 0.01 -0.02 -0.19 -0.14 0.31 23 1 -0.18 -0.13 0.28 0.11 0.08 -0.16 0.05 0.04 -0.08 24 1 0.03 0.02 -0.04 -0.04 0.00 0.03 0.14 0.10 -0.22 25 1 0.14 0.11 -0.24 -0.09 -0.07 0.14 -0.16 -0.13 0.30 26 1 -0.05 -0.01 0.03 0.08 -0.01 -0.02 0.00 0.01 0.00 27 6 0.02 -0.02 -0.03 -0.01 0.01 0.03 0.01 0.00 -0.01 28 6 -0.02 0.02 0.04 0.01 -0.01 -0.03 -0.03 0.02 0.05 29 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.02 -0.04 30 6 0.03 -0.02 -0.05 -0.02 0.01 0.03 0.01 0.00 -0.01 31 6 0.01 0.00 -0.01 0.00 0.00 0.01 -0.03 0.02 0.05 32 6 -0.03 0.02 0.05 0.02 -0.01 -0.03 0.03 -0.02 -0.04 33 1 0.17 -0.12 -0.27 -0.11 0.07 0.17 -0.17 0.12 0.26 34 1 -0.03 0.03 0.04 0.02 -0.01 -0.02 0.19 -0.14 -0.30 35 1 -0.18 0.13 0.28 0.11 -0.08 -0.16 -0.05 0.04 0.08 36 1 0.03 -0.02 -0.04 -0.04 0.00 0.03 -0.14 0.10 0.22 37 1 0.14 -0.11 -0.24 -0.09 0.07 0.14 0.16 -0.13 -0.30 43 44 45 A A A Frequencies -- 973.0573 978.8258 996.7378 Red. masses -- 1.3438 2.2318 1.2605 Frc consts -- 0.7496 1.2598 0.7378 IR Inten -- 0.0610 0.2023 0.5425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.10 -0.02 0.01 0.01 -0.02 2 6 0.00 0.00 0.00 -0.06 -0.10 0.02 -0.01 0.01 0.02 3 8 0.00 0.00 0.00 0.08 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 5 8 0.00 0.00 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.07 0.04 0.09 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 -0.10 0.04 -0.24 0.01 0.00 0.02 8 1 0.00 0.00 0.00 -0.08 -0.10 -0.04 0.01 0.01 0.01 9 1 0.00 0.00 0.00 0.14 -0.37 0.39 -0.01 0.03 -0.03 10 6 0.00 0.00 0.00 -0.07 0.04 -0.09 0.00 0.00 0.01 11 1 0.00 0.00 0.00 -0.14 -0.37 -0.39 0.01 0.03 0.03 12 1 0.00 0.00 0.00 0.10 0.04 0.24 -0.01 0.00 -0.02 13 1 0.00 0.00 0.00 0.08 -0.10 0.04 -0.01 0.01 -0.01 14 1 0.00 0.00 0.00 -0.10 -0.12 0.04 -0.01 0.01 0.02 15 6 0.00 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.01 0.00 16 6 -0.03 -0.02 0.05 0.00 0.01 0.00 0.02 0.01 -0.03 17 6 0.03 0.02 -0.04 -0.01 -0.01 0.01 -0.03 -0.02 0.05 18 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 -0.05 19 6 -0.03 -0.02 0.05 0.00 0.03 0.01 -0.02 -0.02 0.03 20 6 0.03 0.02 -0.04 0.00 0.00 0.03 0.01 0.01 -0.01 21 1 -0.17 -0.12 0.26 0.06 0.04 -0.07 -0.08 -0.06 0.12 22 1 0.19 0.14 -0.31 -0.04 0.03 0.02 0.16 0.10 -0.25 23 1 -0.05 -0.04 0.08 -0.05 -0.04 0.03 -0.19 -0.13 0.30 24 1 -0.13 -0.10 0.22 0.04 0.02 -0.08 0.20 0.14 -0.31 25 1 0.17 0.13 -0.30 -0.03 -0.01 0.03 -0.11 -0.09 0.21 26 1 0.00 0.00 0.00 0.10 -0.12 -0.04 0.01 0.01 -0.02 27 6 0.00 0.00 -0.01 -0.02 -0.01 0.02 0.00 0.01 0.00 28 6 -0.03 0.02 0.05 0.00 0.01 0.00 -0.02 0.01 0.03 29 6 0.03 -0.02 -0.04 0.01 -0.01 -0.01 0.03 -0.02 -0.05 30 6 0.01 0.00 -0.01 0.00 0.00 0.01 -0.03 0.02 0.05 31 6 -0.03 0.02 0.05 0.00 0.03 -0.01 0.02 -0.02 -0.03 32 6 0.03 -0.02 -0.05 0.00 0.00 -0.03 -0.01 0.01 0.01 33 1 -0.17 0.12 0.26 -0.06 0.04 0.07 0.08 -0.06 -0.12 34 1 0.19 -0.14 -0.31 0.04 0.03 -0.02 -0.16 0.10 0.25 35 1 -0.05 0.04 0.08 0.05 -0.04 -0.03 0.19 -0.13 -0.30 36 1 -0.13 0.10 0.22 -0.04 0.02 0.08 -0.20 0.14 0.31 37 1 0.17 -0.13 -0.30 0.03 -0.01 -0.03 0.11 -0.09 -0.21 46 47 48 A A A Frequencies -- 997.3972 1015.2693 1018.5898 Red. masses -- 1.2492 1.3383 6.1632 Frc consts -- 0.7322 0.8127 3.7675 IR Inten -- 0.0551 0.8157 1.3860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.01 2 6 0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.01 3 8 0.00 -0.01 0.00 0.02 -0.01 0.02 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 5 8 0.00 0.01 0.00 -0.02 -0.01 -0.02 0.00 0.01 0.00 6 6 0.00 0.00 0.00 -0.09 0.01 0.07 0.01 0.00 -0.01 7 1 0.00 0.00 0.00 0.24 -0.27 0.23 -0.02 0.03 -0.02 8 1 0.00 0.00 0.00 -0.09 0.28 -0.40 0.01 -0.03 0.04 9 1 0.00 0.00 0.00 0.22 -0.07 0.00 -0.02 0.01 -0.01 10 6 0.00 0.00 0.00 0.09 0.01 -0.07 -0.01 0.00 0.01 11 1 0.00 0.00 0.00 -0.22 -0.07 0.00 0.02 0.01 0.01 12 1 0.00 0.00 0.00 -0.24 -0.27 -0.23 0.02 0.03 0.02 13 1 0.00 0.00 0.00 0.09 0.28 0.40 -0.01 -0.03 -0.04 14 1 -0.01 0.01 0.01 0.01 0.00 -0.02 -0.02 0.02 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 16 6 -0.02 -0.01 0.03 0.00 0.01 0.00 0.04 0.25 0.13 17 6 0.03 0.02 -0.05 0.00 0.00 0.00 -0.04 -0.02 -0.02 18 6 -0.02 -0.02 0.05 0.00 0.00 0.00 0.19 -0.18 0.03 19 6 0.02 0.01 -0.04 0.00 0.01 0.00 0.01 0.04 0.03 20 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.22 -0.07 -0.17 21 1 0.08 0.06 -0.13 -0.01 -0.01 0.01 -0.20 -0.10 -0.19 22 1 -0.16 -0.11 0.24 0.00 0.01 0.00 0.04 0.02 0.02 23 1 0.19 0.12 -0.29 0.00 -0.01 0.00 0.18 -0.20 0.04 24 1 -0.19 -0.14 0.32 0.00 0.00 -0.01 0.00 -0.03 -0.05 25 1 0.12 0.10 -0.22 0.00 0.00 0.02 0.05 0.23 0.19 26 1 -0.01 -0.01 0.01 -0.01 0.00 0.02 0.02 0.02 -0.01 27 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 28 6 -0.02 0.01 0.03 0.00 0.01 0.00 -0.04 0.25 -0.13 29 6 0.03 -0.02 -0.05 0.00 0.00 0.00 0.04 -0.02 0.02 30 6 -0.02 0.02 0.05 0.00 0.00 0.00 -0.19 -0.18 -0.03 31 6 0.02 -0.01 -0.04 0.00 0.01 0.00 -0.01 0.04 -0.03 32 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.22 -0.07 0.17 33 1 0.08 -0.06 -0.13 0.01 -0.01 -0.01 0.20 -0.10 0.19 34 1 -0.16 0.11 0.24 0.00 0.01 0.00 -0.04 0.02 -0.02 35 1 0.19 -0.12 -0.29 0.00 -0.01 0.00 -0.18 -0.20 -0.04 36 1 -0.19 0.14 0.32 0.00 0.00 0.01 0.00 -0.03 0.05 37 1 0.12 -0.10 -0.22 0.00 0.00 -0.02 -0.05 0.23 -0.19 49 50 51 A A A Frequencies -- 1018.7838 1048.8860 1048.9905 Red. masses -- 6.1894 4.7536 4.0312 Frc consts -- 3.7850 3.0813 2.6135 IR Inten -- 0.8230 25.9479 1.6300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.22 -0.02 -0.11 0.00 0.28 2 6 0.00 0.02 0.00 -0.10 -0.22 -0.02 0.11 0.00 -0.28 3 8 0.00 0.00 0.00 0.02 0.17 0.04 -0.04 0.00 0.03 4 6 0.00 0.00 0.00 0.11 0.00 -0.04 0.00 0.02 0.00 5 8 0.00 0.00 0.00 0.02 -0.17 0.04 0.04 0.00 -0.03 6 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.03 0.02 0.01 7 1 -0.01 0.01 -0.01 0.07 -0.07 0.03 -0.07 0.06 -0.12 8 1 0.00 -0.01 0.01 -0.01 0.09 -0.11 -0.02 -0.07 0.04 9 1 -0.01 0.00 0.00 0.08 0.00 -0.03 0.00 -0.09 0.11 10 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.03 0.02 -0.01 11 1 -0.01 0.00 0.00 0.08 0.00 -0.03 0.00 -0.09 -0.11 12 1 -0.01 -0.01 -0.01 0.07 0.07 0.03 0.07 0.06 0.12 13 1 0.00 0.01 0.01 -0.01 -0.09 -0.11 0.02 -0.08 -0.04 14 1 0.02 -0.02 0.00 0.02 -0.16 -0.07 0.14 0.01 -0.29 15 6 -0.01 0.02 0.00 0.05 -0.05 -0.03 0.00 -0.07 0.06 16 6 -0.04 -0.25 -0.13 0.03 0.00 0.03 0.04 0.02 0.00 17 6 0.04 0.02 0.03 -0.07 -0.06 -0.07 -0.07 -0.05 -0.06 18 6 -0.19 0.18 -0.03 -0.07 0.05 -0.02 -0.05 0.04 -0.01 19 6 -0.01 -0.04 -0.03 0.03 0.14 0.08 0.02 0.10 0.07 20 6 0.22 0.07 0.17 0.03 -0.05 0.02 0.03 -0.02 -0.03 21 1 0.21 0.12 0.17 0.16 -0.21 -0.09 0.01 -0.23 0.09 22 1 -0.05 -0.04 -0.02 0.13 0.10 0.15 0.15 0.09 0.10 23 1 -0.18 0.20 -0.05 -0.12 0.00 -0.09 -0.09 0.01 -0.04 24 1 0.00 0.04 0.06 -0.01 -0.28 -0.10 0.01 -0.20 -0.12 25 1 -0.06 -0.23 -0.20 0.17 0.00 0.01 0.05 -0.08 0.20 26 1 0.02 0.01 0.00 0.02 0.16 -0.07 -0.14 0.01 0.29 27 6 -0.01 -0.02 0.00 0.05 0.05 -0.03 0.00 -0.07 -0.06 28 6 -0.04 0.25 -0.13 0.03 0.00 0.03 -0.04 0.02 0.00 29 6 0.04 -0.02 0.03 -0.07 0.06 -0.08 0.07 -0.05 0.06 30 6 -0.19 -0.18 -0.03 -0.07 -0.05 -0.02 0.05 0.04 0.01 31 6 -0.01 0.04 -0.03 0.03 -0.14 0.08 -0.02 0.10 -0.07 32 6 0.22 -0.07 0.17 0.03 0.05 0.02 -0.03 -0.02 0.03 33 1 0.21 -0.12 0.17 0.16 0.21 -0.09 0.00 -0.23 -0.09 34 1 -0.05 0.04 -0.02 0.14 -0.10 0.15 -0.15 0.09 -0.09 35 1 -0.18 -0.20 -0.05 -0.13 0.00 -0.09 0.09 0.01 0.04 36 1 0.00 -0.04 0.06 -0.01 0.28 -0.10 -0.01 -0.20 0.12 37 1 -0.06 0.23 -0.20 0.17 0.00 0.01 -0.05 -0.08 -0.20 52 53 54 A A A Frequencies -- 1060.4401 1062.6391 1090.9019 Red. masses -- 2.3017 2.3975 2.7320 Frc consts -- 1.5250 1.5951 1.9156 IR Inten -- 28.2056 4.1302 158.7165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.11 -0.03 0.12 0.00 0.06 -0.13 0.03 2 6 0.07 0.01 -0.11 -0.03 -0.12 0.00 -0.06 -0.13 -0.03 3 8 -0.02 -0.03 0.01 0.01 0.08 0.02 0.02 0.15 0.02 4 6 0.00 0.02 0.00 0.05 0.00 -0.02 0.00 -0.04 0.00 5 8 0.02 -0.03 -0.01 0.01 -0.08 0.02 -0.02 0.15 -0.02 6 6 0.02 0.02 0.01 -0.01 0.00 0.00 -0.02 -0.05 -0.03 7 1 -0.03 0.02 -0.08 0.03 -0.03 0.01 0.05 -0.03 0.15 8 1 -0.03 -0.03 -0.02 0.00 0.04 -0.05 0.07 0.01 0.10 9 1 0.03 -0.09 0.10 0.04 0.00 -0.01 -0.08 0.17 -0.18 10 6 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.02 -0.05 0.03 11 1 -0.03 -0.09 -0.10 0.04 0.00 -0.01 0.08 0.17 0.18 12 1 0.03 0.02 0.08 0.03 0.03 0.01 -0.05 -0.03 -0.15 13 1 0.03 -0.03 0.02 0.00 -0.04 -0.05 -0.07 0.01 -0.10 14 1 0.13 -0.02 -0.13 0.06 -0.12 -0.04 -0.07 -0.07 -0.01 15 6 -0.01 -0.01 0.02 0.02 -0.01 -0.02 0.01 -0.06 -0.01 16 6 -0.04 0.01 -0.04 -0.05 0.01 -0.03 -0.03 0.05 0.00 17 6 0.06 0.06 0.07 0.06 0.06 0.07 0.03 0.01 0.02 18 6 0.07 -0.07 0.01 0.06 -0.07 0.01 -0.01 -0.04 -0.03 19 6 -0.05 -0.07 -0.06 -0.05 -0.05 -0.06 -0.02 0.06 0.01 20 6 0.00 0.05 0.01 0.01 0.04 0.03 0.06 -0.01 0.04 21 1 -0.11 0.22 0.10 -0.04 0.23 0.04 0.11 -0.11 0.02 22 1 -0.26 0.00 -0.18 -0.31 0.03 -0.18 -0.21 0.13 -0.07 23 1 0.06 -0.08 0.02 0.03 -0.12 -0.02 -0.14 -0.21 -0.18 24 1 -0.01 0.30 0.09 -0.01 0.28 0.10 0.06 -0.05 0.01 25 1 -0.30 0.05 -0.07 -0.30 0.09 -0.16 -0.31 0.12 -0.10 26 1 -0.13 -0.02 0.13 0.06 0.12 -0.04 0.07 -0.07 0.01 27 6 0.01 -0.01 -0.02 0.02 0.01 -0.02 -0.01 -0.06 0.01 28 6 0.04 0.01 0.04 -0.05 -0.01 -0.03 0.03 0.05 0.00 29 6 -0.06 0.06 -0.07 0.06 -0.06 0.07 -0.03 0.01 -0.02 30 6 -0.07 -0.07 -0.01 0.06 0.07 0.01 0.01 -0.04 0.03 31 6 0.05 -0.07 0.06 -0.05 0.05 -0.06 0.02 0.06 -0.01 32 6 0.00 0.05 -0.01 0.01 -0.04 0.03 -0.06 -0.01 -0.04 33 1 0.11 0.22 -0.10 -0.04 -0.23 0.04 -0.11 -0.11 -0.02 34 1 0.27 0.00 0.18 -0.31 -0.03 -0.18 0.21 0.13 0.07 35 1 -0.06 -0.08 -0.02 0.03 0.12 -0.02 0.14 -0.21 0.19 36 1 0.01 0.30 -0.09 -0.01 -0.28 0.10 -0.06 -0.05 -0.01 37 1 0.30 0.05 0.07 -0.30 -0.09 -0.16 0.31 0.12 0.10 55 56 57 A A A Frequencies -- 1112.2242 1125.4017 1192.6359 Red. masses -- 1.6055 2.0233 1.1021 Frc consts -- 1.1701 1.5098 0.9236 IR Inten -- 8.3814 57.8381 0.4089 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.05 -0.09 0.06 0.00 0.00 0.00 2 6 0.02 0.03 0.00 -0.05 -0.09 -0.06 0.00 0.00 0.00 3 8 -0.01 -0.02 -0.01 0.02 0.09 0.02 0.00 0.00 0.00 4 6 -0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 -0.01 0.02 -0.01 -0.02 0.09 -0.02 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 7 1 -0.03 0.04 -0.03 0.02 -0.01 0.07 0.00 0.00 0.00 8 1 0.01 -0.05 0.05 0.03 0.00 0.05 0.00 0.00 0.00 9 1 -0.04 0.00 0.02 -0.04 0.07 -0.08 0.00 0.00 0.00 10 6 0.02 0.00 -0.01 0.01 -0.03 0.01 0.00 0.00 0.00 11 1 -0.04 0.00 0.02 0.04 0.07 0.08 0.00 0.00 0.00 12 1 -0.03 -0.04 -0.03 -0.02 -0.01 -0.07 0.00 0.00 0.00 13 1 0.01 0.05 0.05 -0.03 0.00 -0.05 0.00 0.00 0.00 14 1 -0.07 0.06 0.04 -0.07 -0.11 -0.04 -0.01 0.00 0.00 15 6 -0.02 -0.03 -0.02 0.02 0.00 0.03 0.00 0.00 0.00 16 6 -0.03 0.07 0.01 0.04 -0.06 -0.01 0.00 0.00 0.00 17 6 0.04 -0.01 0.03 -0.04 0.01 -0.02 0.01 -0.03 -0.01 18 6 -0.03 -0.04 -0.04 0.03 0.03 0.03 0.02 0.03 0.03 19 6 -0.01 0.06 0.02 0.00 -0.04 -0.02 -0.03 0.01 -0.01 20 6 0.07 -0.03 0.03 -0.06 0.04 -0.02 0.00 0.00 0.00 21 1 0.17 -0.28 -0.01 -0.17 0.31 0.04 0.03 -0.08 -0.02 22 1 -0.14 0.11 -0.04 0.09 -0.07 0.02 -0.28 0.10 -0.13 23 1 -0.20 -0.24 -0.23 0.18 0.22 0.21 0.24 0.31 0.29 24 1 0.12 -0.17 -0.01 -0.13 0.19 0.02 0.13 -0.33 -0.07 25 1 -0.31 0.15 -0.09 0.26 -0.14 0.10 -0.13 0.04 -0.06 26 1 -0.07 -0.06 0.04 0.07 -0.11 0.04 0.01 0.00 0.00 27 6 -0.02 0.03 -0.02 -0.02 0.00 -0.03 0.00 0.00 0.00 28 6 -0.03 -0.07 0.01 -0.04 -0.06 0.01 0.00 0.00 0.00 29 6 0.04 0.01 0.03 0.04 0.01 0.02 -0.01 -0.03 0.01 30 6 -0.03 0.04 -0.04 -0.03 0.03 -0.03 -0.02 0.03 -0.03 31 6 -0.01 -0.06 0.02 0.00 -0.04 0.02 0.03 0.01 0.01 32 6 0.07 0.03 0.03 0.06 0.04 0.02 0.00 0.00 0.00 33 1 0.17 0.28 -0.01 0.17 0.31 -0.04 -0.03 -0.08 0.02 34 1 -0.14 -0.11 -0.04 -0.09 -0.07 -0.02 0.28 0.09 0.13 35 1 -0.20 0.24 -0.23 -0.18 0.22 -0.21 -0.24 0.30 -0.28 36 1 0.12 0.17 -0.01 0.13 0.19 -0.02 -0.13 -0.33 0.07 37 1 -0.30 -0.15 -0.09 -0.26 -0.14 -0.10 0.13 0.04 0.06 58 59 60 A A A Frequencies -- 1192.6619 1206.1792 1209.9009 Red. masses -- 1.1026 1.9984 1.1788 Frc consts -- 0.9241 1.7130 1.0167 IR Inten -- 0.1700 41.0332 0.1544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 0.04 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 0.03 0.04 0.04 0.01 -0.01 -0.01 3 8 0.00 0.00 0.00 -0.05 -0.04 0.00 0.01 0.01 0.00 4 6 -0.01 0.00 0.00 0.18 0.00 -0.11 -0.05 0.00 0.02 5 8 0.00 0.00 0.00 -0.05 0.04 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 0.00 -0.09 0.00 0.05 0.02 0.00 -0.01 7 1 0.00 0.01 -0.01 0.17 -0.23 0.14 -0.04 0.05 -0.04 8 1 0.00 -0.01 0.01 -0.04 0.22 -0.23 0.01 -0.05 0.06 9 1 -0.01 0.00 0.00 0.22 -0.02 -0.05 -0.05 0.00 0.02 10 6 0.00 0.00 0.00 -0.09 0.00 0.05 0.02 0.00 -0.01 11 1 -0.01 0.00 0.00 0.22 0.02 -0.05 -0.05 0.00 0.02 12 1 -0.01 -0.01 -0.01 0.17 0.23 0.14 -0.04 -0.05 -0.04 13 1 0.00 0.01 0.01 -0.04 -0.22 -0.23 0.01 0.05 0.06 14 1 -0.02 -0.01 0.01 0.28 0.11 -0.10 -0.07 -0.07 0.04 15 6 0.00 0.00 0.00 -0.02 0.04 0.00 -0.01 0.00 -0.01 16 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.02 17 6 -0.01 0.03 0.01 0.01 0.01 0.01 -0.01 0.03 0.01 18 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.03 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 0.01 -0.02 20 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.03 -0.01 21 1 -0.03 0.09 0.02 0.09 -0.24 -0.05 0.13 -0.32 -0.06 22 1 0.27 -0.09 0.13 -0.08 0.02 -0.04 -0.32 0.11 -0.16 23 1 -0.24 -0.30 -0.28 -0.04 -0.04 -0.05 0.02 0.03 0.02 24 1 -0.13 0.33 0.07 -0.02 0.08 0.03 -0.10 0.27 0.06 25 1 0.13 -0.04 0.06 0.09 -0.02 0.05 0.33 -0.10 0.15 26 1 -0.02 0.01 0.01 0.28 -0.11 -0.10 -0.07 0.07 0.04 27 6 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.01 0.00 0.00 28 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 0.01 0.02 29 6 -0.01 -0.03 0.01 0.01 -0.01 0.01 -0.01 -0.03 0.01 30 6 -0.02 0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 31 6 0.03 0.01 0.01 -0.01 0.01 -0.01 -0.03 -0.01 -0.02 32 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.03 -0.01 33 1 -0.03 -0.09 0.02 0.09 0.24 -0.05 0.12 0.30 -0.06 34 1 0.28 0.09 0.13 -0.08 -0.02 -0.04 -0.31 -0.10 -0.15 35 1 -0.24 0.30 -0.28 -0.04 0.04 -0.05 0.02 -0.03 0.02 36 1 -0.13 -0.34 0.07 -0.02 -0.08 0.03 -0.10 -0.26 0.06 37 1 0.13 0.04 0.06 0.09 0.02 0.05 0.31 0.10 0.14 61 62 63 A A A Frequencies -- 1209.9164 1234.6008 1237.9747 Red. masses -- 1.1428 2.1735 2.5771 Frc consts -- 0.9856 1.9520 2.3271 IR Inten -- 4.7861 4.8859 33.8326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.03 0.06 0.03 -0.05 -0.09 0.01 2 6 -0.01 0.01 0.00 0.03 -0.06 0.03 0.05 -0.09 -0.01 3 8 0.00 -0.01 0.00 0.02 0.01 0.01 0.01 0.04 0.01 4 6 0.00 0.01 0.00 -0.08 0.00 -0.02 0.00 -0.04 0.00 5 8 0.00 -0.01 0.00 0.02 -0.01 0.01 -0.01 0.04 -0.01 6 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.01 -0.03 0.05 -0.05 -0.01 0.00 -0.03 8 1 0.01 0.00 0.01 0.00 -0.09 0.07 -0.02 0.00 -0.02 9 1 0.00 0.01 -0.01 -0.03 -0.06 0.08 0.01 -0.02 0.02 10 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 0.00 11 1 0.00 0.01 0.01 -0.03 0.06 0.08 -0.01 -0.02 -0.02 12 1 0.00 0.00 -0.01 -0.03 -0.05 -0.05 0.01 0.00 0.03 13 1 -0.01 0.00 -0.01 0.00 0.09 0.07 0.02 0.00 0.02 14 1 -0.02 0.04 0.00 0.35 -0.36 -0.09 0.28 -0.35 -0.09 15 6 0.02 -0.02 0.00 -0.10 0.15 -0.01 -0.13 0.16 -0.01 16 6 -0.02 0.01 -0.01 -0.04 0.02 -0.02 -0.05 0.02 -0.02 17 6 0.00 -0.03 -0.01 0.05 -0.02 0.02 0.06 -0.02 0.03 18 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 19 6 0.03 0.00 0.02 0.01 -0.05 -0.02 0.01 -0.06 -0.02 20 6 -0.01 0.04 0.01 -0.02 0.00 -0.01 -0.03 0.02 -0.01 21 1 -0.14 0.35 0.07 0.06 -0.22 -0.07 0.05 -0.21 -0.06 22 1 0.30 -0.10 0.15 0.20 -0.12 0.07 0.24 -0.14 0.09 23 1 -0.01 -0.02 -0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 24 1 0.09 -0.26 -0.06 0.11 -0.16 0.00 0.15 -0.23 -0.01 25 1 -0.32 0.09 -0.14 0.04 0.00 0.02 0.05 0.00 0.02 26 1 0.02 0.04 0.00 0.35 0.36 -0.09 -0.28 -0.35 0.09 27 6 -0.02 -0.02 0.00 -0.10 -0.15 -0.01 0.13 0.16 0.01 28 6 0.03 0.01 0.01 -0.04 -0.02 -0.02 0.05 0.02 0.02 29 6 0.00 -0.03 0.01 0.05 0.02 0.02 -0.06 -0.02 -0.03 30 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 31 6 -0.03 0.00 -0.02 0.01 0.05 -0.02 -0.01 -0.06 0.02 32 6 0.01 0.04 -0.01 -0.02 0.00 -0.01 0.03 0.02 0.01 33 1 0.14 0.36 -0.07 0.06 0.22 -0.07 -0.05 -0.21 0.06 34 1 -0.31 -0.10 -0.15 0.20 0.12 0.07 -0.24 -0.14 -0.09 35 1 0.01 -0.02 0.01 -0.03 0.02 -0.02 0.01 -0.01 0.01 36 1 -0.10 -0.26 0.06 0.11 0.16 0.00 -0.15 -0.23 0.01 37 1 0.33 0.10 0.15 0.04 0.00 0.02 -0.05 0.00 -0.02 64 65 66 A A A Frequencies -- 1254.9192 1266.1793 1284.8994 Red. masses -- 2.9553 2.7494 1.6497 Frc consts -- 2.7421 2.5970 1.6047 IR Inten -- 34.0850 264.7207 33.7810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.02 0.02 -0.10 -0.02 0.07 2 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.10 0.02 0.07 3 8 -0.02 -0.01 -0.03 0.01 -0.06 0.00 0.03 -0.01 -0.03 4 6 0.15 0.00 0.35 0.00 0.35 0.00 -0.08 0.00 -0.01 5 8 -0.02 0.01 -0.03 -0.01 -0.06 0.00 0.03 0.01 -0.03 6 6 -0.04 -0.03 -0.10 -0.01 -0.11 -0.03 0.03 0.00 0.00 7 1 -0.11 0.16 0.06 0.08 0.00 0.36 -0.02 0.04 -0.03 8 1 0.10 0.16 -0.02 0.21 0.04 0.28 -0.01 -0.08 0.06 9 1 -0.18 0.35 -0.35 -0.07 0.14 -0.18 -0.05 -0.04 0.07 10 6 -0.04 0.03 -0.10 0.01 -0.11 0.03 0.03 0.00 0.00 11 1 -0.18 -0.35 -0.35 0.07 0.14 0.18 -0.05 0.04 0.07 12 1 -0.11 -0.16 0.05 -0.08 0.00 -0.36 -0.02 -0.04 -0.03 13 1 0.10 -0.16 -0.02 -0.21 0.04 -0.28 -0.01 0.08 0.06 14 1 0.20 -0.05 -0.08 0.06 -0.29 -0.01 0.54 0.22 -0.28 15 6 0.00 0.03 0.00 0.01 0.02 0.01 0.07 -0.01 0.01 16 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.02 0.00 20 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 21 1 0.03 -0.08 -0.02 0.02 -0.09 -0.02 0.02 -0.01 -0.02 22 1 0.03 -0.02 0.01 0.02 -0.01 0.01 -0.03 0.03 -0.01 23 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 24 1 0.00 0.01 0.00 -0.01 0.04 0.01 -0.07 0.12 0.01 25 1 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.09 0.02 -0.05 26 1 0.20 0.05 -0.08 -0.06 -0.29 0.01 0.54 -0.22 -0.28 27 6 0.00 -0.03 0.00 -0.01 0.02 -0.01 0.07 0.01 0.01 28 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 29 6 0.01 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 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.02 0.00 32 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.03 0.00 33 1 0.03 0.08 -0.02 -0.02 -0.09 0.02 0.02 0.01 -0.02 34 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.03 -0.03 -0.01 35 1 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 36 1 0.00 -0.01 0.00 0.01 0.04 -0.01 -0.07 -0.12 0.01 37 1 -0.01 0.00 0.00 0.03 0.00 0.01 -0.09 -0.02 -0.05 67 68 69 A A A Frequencies -- 1336.9421 1337.3243 1361.1932 Red. masses -- 2.0120 2.2768 1.2843 Frc consts -- 2.1189 2.3991 1.4020 IR Inten -- 5.6563 0.0324 1.7498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.04 -0.05 -0.05 -0.02 0.08 -0.02 -0.01 2 6 -0.04 0.06 -0.04 0.05 -0.05 0.02 -0.08 -0.02 0.01 3 8 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 4 6 0.02 0.00 -0.01 0.00 0.07 0.00 0.00 0.01 0.00 5 8 0.01 -0.01 0.02 0.02 -0.01 0.01 0.00 -0.01 0.01 6 6 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 7 1 0.02 -0.02 0.01 0.02 0.00 0.07 -0.01 0.01 0.01 8 1 0.00 0.01 -0.01 0.04 0.01 0.06 0.00 0.00 -0.01 9 1 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.01 10 6 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 11 1 0.02 0.01 0.00 0.01 0.00 0.02 0.01 0.02 0.01 12 1 0.02 0.02 0.01 -0.02 0.00 -0.07 0.01 0.01 -0.01 13 1 0.00 -0.01 -0.01 -0.04 0.01 -0.06 0.00 0.00 0.01 14 1 -0.19 -0.36 0.10 0.10 0.34 -0.06 0.45 0.30 -0.31 15 6 0.10 0.06 0.09 -0.11 -0.07 -0.10 0.02 0.01 0.00 16 6 -0.02 -0.01 -0.02 0.03 0.01 0.02 0.04 -0.02 0.01 17 6 0.00 -0.07 -0.03 -0.01 0.08 0.03 -0.01 0.00 0.00 18 6 0.02 0.02 0.02 -0.02 -0.03 -0.03 -0.02 -0.02 -0.02 19 6 -0.06 0.02 -0.03 0.07 -0.02 0.04 0.00 0.00 0.00 20 6 0.00 -0.05 -0.02 -0.01 0.06 0.02 -0.02 0.03 0.00 21 1 0.06 -0.22 -0.05 -0.07 0.22 0.06 0.07 -0.18 -0.05 22 1 0.16 -0.06 0.08 -0.18 0.06 -0.08 0.08 -0.03 0.03 23 1 0.02 0.02 0.02 -0.01 -0.02 -0.02 0.06 0.08 0.07 24 1 -0.12 0.25 0.03 0.14 -0.28 -0.03 -0.05 0.11 0.02 25 1 -0.28 0.07 -0.14 0.29 -0.07 0.15 -0.15 0.04 -0.08 26 1 -0.19 0.37 0.10 -0.10 0.33 0.06 -0.45 0.30 0.31 27 6 0.10 -0.06 0.09 0.11 -0.07 0.10 -0.02 0.01 0.00 28 6 -0.02 0.01 -0.02 -0.03 0.01 -0.02 -0.04 -0.02 -0.01 29 6 0.00 0.07 -0.03 0.01 0.08 -0.03 0.01 0.00 0.00 30 6 0.02 -0.02 0.02 0.02 -0.03 0.03 0.02 -0.02 0.02 31 6 -0.06 -0.02 -0.03 -0.07 -0.02 -0.03 0.00 0.00 0.00 32 6 0.00 0.05 -0.02 0.01 0.06 -0.02 0.02 0.03 0.00 33 1 0.07 0.22 -0.05 0.07 0.22 -0.06 -0.07 -0.18 0.05 34 1 0.16 0.06 0.08 0.17 0.06 0.08 -0.08 -0.03 -0.03 35 1 0.02 -0.02 0.02 0.01 -0.02 0.01 -0.06 0.08 -0.07 36 1 -0.13 -0.26 0.03 -0.13 -0.27 0.03 0.05 0.11 -0.02 37 1 -0.28 -0.07 -0.14 -0.29 -0.07 -0.14 0.15 0.04 0.08 70 71 72 A A A Frequencies -- 1365.5305 1366.4582 1408.7926 Red. masses -- 2.2814 2.0937 1.4862 Frc consts -- 2.5064 2.3034 1.7379 IR Inten -- 1.2686 1.0228 6.9472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.02 -0.01 -0.08 -0.08 0.00 2 6 0.00 0.00 0.00 -0.05 -0.02 0.01 0.08 -0.08 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 4 6 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.05 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 7 1 0.01 0.00 0.01 0.00 0.01 0.02 0.02 0.00 0.05 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.04 9 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 11 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 0.00 12 1 0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.05 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.04 14 1 0.02 -0.03 0.00 0.27 0.26 -0.19 -0.31 0.51 0.12 15 6 -0.02 -0.02 -0.02 0.02 0.02 0.02 -0.01 0.04 0.03 16 6 0.11 -0.05 0.05 -0.10 0.04 -0.04 -0.01 0.01 0.00 17 6 -0.03 0.06 0.01 0.03 -0.06 -0.01 0.03 -0.04 0.00 18 6 -0.06 -0.08 -0.07 0.06 0.07 0.06 0.00 0.00 0.00 19 6 0.06 -0.03 0.03 -0.06 0.02 -0.02 -0.04 0.01 -0.02 20 6 -0.06 0.11 0.01 0.05 -0.10 -0.01 0.01 0.01 0.01 21 1 0.14 -0.38 -0.08 -0.10 0.30 0.06 0.06 -0.13 -0.01 22 1 0.11 -0.04 0.05 -0.08 0.03 -0.03 0.16 -0.06 0.08 23 1 0.14 0.18 0.16 -0.11 -0.14 -0.13 0.06 0.07 0.07 24 1 -0.07 0.14 0.02 0.04 -0.09 -0.01 -0.04 0.13 0.03 25 1 -0.34 0.09 -0.16 0.29 -0.07 0.13 -0.06 0.02 -0.01 26 1 0.02 0.03 0.00 -0.27 0.26 0.19 0.31 0.53 -0.12 27 6 -0.02 0.02 -0.02 -0.02 0.02 -0.02 0.01 0.04 -0.03 28 6 0.11 0.05 0.05 0.10 0.04 0.04 0.01 0.01 0.00 29 6 -0.03 -0.06 0.01 -0.03 -0.06 0.01 -0.03 -0.04 0.00 30 6 -0.06 0.08 -0.07 -0.06 0.07 -0.06 0.00 0.00 0.00 31 6 0.06 0.03 0.02 0.06 0.02 0.02 0.04 0.01 0.02 32 6 -0.06 -0.11 0.01 -0.05 -0.10 0.01 -0.01 0.01 -0.01 33 1 0.14 0.38 -0.08 0.10 0.30 -0.06 -0.06 -0.13 0.01 34 1 0.11 0.04 0.05 0.08 0.03 0.03 -0.17 -0.07 -0.08 35 1 0.14 -0.18 0.16 0.11 -0.14 0.13 -0.06 0.07 -0.07 36 1 -0.07 -0.14 0.02 -0.04 -0.09 0.01 0.04 0.13 -0.03 37 1 -0.34 -0.09 -0.16 -0.29 -0.07 -0.13 0.06 0.02 0.01 73 74 75 A A A Frequencies -- 1408.9187 1427.4989 1439.6816 Red. masses -- 1.5016 1.3517 1.2638 Frc consts -- 1.7562 1.6229 1.5433 IR Inten -- 6.6273 24.4236 14.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.00 0.01 0.01 0.00 0.01 0.00 0.00 2 6 0.05 -0.10 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 3 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.00 0.02 0.00 0.05 0.00 -0.03 0.00 5 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 -0.04 0.06 -0.09 -0.04 0.07 -0.07 7 1 -0.04 0.03 -0.03 0.28 -0.12 0.28 0.31 -0.18 0.22 8 1 -0.01 -0.01 -0.04 0.03 -0.13 0.40 -0.03 -0.20 0.37 9 1 -0.04 0.04 -0.01 0.09 -0.32 0.16 0.09 -0.30 0.18 10 6 0.01 0.01 0.01 -0.04 -0.06 -0.09 0.04 0.07 0.07 11 1 -0.04 -0.04 -0.01 0.09 0.32 0.16 -0.09 -0.30 -0.18 12 1 -0.04 -0.03 -0.03 0.28 0.12 0.28 -0.31 -0.18 -0.22 13 1 -0.01 0.01 -0.05 0.03 0.13 0.40 0.03 -0.20 -0.37 14 1 -0.15 0.59 0.00 -0.02 0.06 0.00 0.02 -0.01 -0.02 15 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.07 -0.13 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 22 1 0.18 -0.07 0.09 0.02 -0.01 0.01 0.00 0.00 0.00 23 1 0.07 0.08 0.08 0.01 0.01 0.01 0.00 0.00 0.00 24 1 -0.05 0.15 0.04 0.00 0.01 0.00 0.00 0.00 0.00 25 1 -0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.14 -0.57 0.00 -0.02 -0.06 0.00 -0.02 -0.01 0.02 27 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.03 0.05 0.00 0.00 0.01 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 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 32 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.07 0.13 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 34 1 0.18 0.07 0.08 0.02 0.01 0.01 0.00 0.00 0.00 35 1 0.06 -0.08 0.07 0.01 -0.01 0.01 0.00 0.00 0.00 36 1 -0.05 -0.15 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 37 1 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1501.5799 1502.5527 1503.4133 Red. masses -- 2.1537 2.1446 1.0499 Frc consts -- 2.8611 2.8527 1.3982 IR Inten -- 10.2748 6.4355 0.0595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 0.00 0.00 2 6 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 8 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 0.01 0.01 0.00 -0.04 0.00 0.02 7 1 -0.02 -0.01 -0.05 0.04 -0.03 0.01 -0.08 -0.13 -0.33 8 1 0.02 0.02 0.02 -0.05 -0.06 -0.02 0.15 0.10 0.28 9 1 0.06 0.01 -0.03 -0.06 0.02 0.01 0.46 0.03 -0.21 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 0.00 -0.02 11 1 -0.06 0.01 0.03 -0.06 -0.02 0.01 -0.46 0.03 0.21 12 1 0.02 -0.01 0.05 0.04 0.03 0.01 0.08 -0.13 0.33 13 1 -0.02 0.02 -0.02 -0.05 0.06 -0.02 -0.15 0.10 -0.28 14 1 0.11 -0.19 -0.02 -0.11 0.20 0.01 0.00 0.02 0.00 15 6 -0.05 -0.07 -0.07 0.05 0.08 0.07 0.00 0.00 0.00 16 6 -0.03 0.07 0.01 0.03 -0.07 -0.01 0.00 0.00 0.00 17 6 0.07 -0.06 0.02 -0.07 0.05 -0.02 0.00 0.00 0.00 18 6 -0.04 -0.06 -0.05 0.05 0.06 0.06 0.00 0.00 0.00 19 6 -0.07 0.07 -0.01 0.06 -0.07 0.01 0.00 0.00 0.00 20 6 0.06 -0.02 0.03 -0.06 0.02 -0.03 0.00 0.00 0.00 21 1 0.01 0.15 0.07 -0.01 -0.15 -0.07 0.00 -0.01 0.00 22 1 0.24 -0.02 0.14 -0.24 0.02 -0.14 -0.02 0.00 -0.01 23 1 0.22 0.27 0.26 -0.22 -0.27 -0.26 -0.01 -0.02 -0.02 24 1 -0.04 0.24 0.08 0.04 -0.24 -0.08 0.00 -0.01 0.00 25 1 0.14 0.03 0.09 -0.14 -0.03 -0.09 -0.01 0.00 -0.01 26 1 -0.11 -0.19 0.02 -0.11 -0.20 0.01 0.00 0.02 0.00 27 6 0.05 -0.07 0.07 0.05 -0.08 0.07 0.00 0.00 0.00 28 6 0.03 0.07 -0.01 0.03 0.07 -0.01 0.00 0.00 0.00 29 6 -0.07 -0.06 -0.02 -0.07 -0.05 -0.02 0.00 0.00 0.00 30 6 0.04 -0.06 0.05 0.05 -0.06 0.06 0.00 0.00 0.00 31 6 0.07 0.07 0.01 0.06 0.07 0.01 0.00 0.00 0.00 32 6 -0.06 -0.02 -0.03 -0.06 -0.02 -0.03 0.00 0.00 0.00 33 1 -0.01 0.15 -0.07 -0.01 0.15 -0.07 0.00 -0.01 0.00 34 1 -0.24 -0.02 -0.14 -0.24 -0.02 -0.14 0.02 0.00 0.01 35 1 -0.22 0.27 -0.26 -0.22 0.27 -0.26 0.01 -0.02 0.02 36 1 0.04 0.24 -0.08 0.04 0.24 -0.08 0.00 -0.01 0.00 37 1 -0.14 0.03 -0.09 -0.14 0.03 -0.09 0.01 0.00 0.01 79 80 81 A A A Frequencies -- 1508.8728 1525.1122 1526.2922 Red. masses -- 1.0547 1.0663 1.0531 Frc consts -- 1.4148 1.4613 1.4454 IR Inten -- 0.8165 0.6406 4.3029 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.03 0.00 -0.05 0.00 -0.04 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.02 -0.01 -0.02 -0.03 -0.03 -0.01 0.01 7 1 -0.21 0.35 0.23 -0.20 0.33 0.21 -0.12 -0.06 -0.31 8 1 0.25 0.36 -0.04 0.26 0.36 0.03 0.19 0.14 0.29 9 1 0.03 -0.24 0.15 0.10 -0.28 0.15 0.45 0.01 -0.19 10 6 0.00 0.03 -0.02 0.01 -0.02 0.03 -0.03 0.01 0.01 11 1 0.03 0.24 0.15 -0.10 -0.28 -0.15 0.45 -0.01 -0.19 12 1 -0.21 -0.35 0.23 0.20 0.33 -0.20 -0.12 0.06 -0.31 13 1 0.25 -0.36 -0.04 -0.26 0.36 -0.03 0.19 -0.14 0.29 14 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 24 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 26 1 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 1 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 35 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 36 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 1 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 82 83 84 A A A Frequencies -- 1546.3424 1547.3770 1645.3411 Red. masses -- 2.2493 2.2633 5.5594 Frc consts -- 3.1689 3.1929 8.8672 IR Inten -- 8.3967 9.9135 0.0271 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.02 0.02 0.00 0.01 -0.02 0.01 2 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.02 -0.01 3 8 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 8 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 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.08 0.12 0.01 15 6 0.08 -0.07 0.02 -0.08 0.07 -0.02 0.11 0.13 0.13 16 6 -0.07 -0.02 -0.05 0.07 0.02 0.05 -0.12 -0.03 -0.09 17 6 -0.02 0.11 0.03 0.02 -0.11 -0.03 0.04 0.12 0.08 18 6 0.05 -0.05 0.01 -0.05 0.05 -0.01 -0.13 -0.16 -0.15 19 6 -0.09 0.01 -0.06 0.09 -0.01 0.06 0.11 0.06 0.10 20 6 0.00 0.08 0.03 0.00 -0.08 -0.03 -0.02 -0.13 -0.07 21 1 0.15 -0.29 -0.03 -0.15 0.29 0.04 -0.14 0.16 -0.02 22 1 0.28 -0.13 0.12 -0.28 0.13 -0.12 -0.11 0.14 -0.01 23 1 0.06 -0.07 0.01 -0.06 0.07 -0.01 0.17 0.22 0.21 24 1 0.15 -0.31 -0.04 -0.15 0.32 0.04 0.14 -0.09 0.05 25 1 0.26 -0.12 0.09 -0.26 0.12 -0.09 0.16 -0.13 0.04 26 1 0.03 0.01 0.00 0.02 0.01 0.00 0.08 0.12 -0.01 27 6 -0.08 -0.07 -0.02 -0.08 -0.07 -0.02 -0.11 0.13 -0.13 28 6 0.07 -0.02 0.05 0.07 -0.02 0.05 0.12 -0.03 0.09 29 6 0.02 0.11 -0.03 0.02 0.11 -0.03 -0.04 0.12 -0.08 30 6 -0.05 -0.05 -0.01 -0.05 -0.05 -0.01 0.13 -0.16 0.15 31 6 0.09 0.01 0.06 0.09 0.01 0.06 -0.11 0.05 -0.10 32 6 0.00 0.08 -0.03 0.00 0.08 -0.03 0.02 -0.13 0.07 33 1 -0.15 -0.29 0.03 -0.15 -0.29 0.04 0.14 0.16 0.02 34 1 -0.28 -0.13 -0.12 -0.28 -0.13 -0.12 0.11 0.14 0.01 35 1 -0.06 -0.07 -0.01 -0.06 -0.07 -0.01 -0.17 0.22 -0.21 36 1 -0.15 -0.31 0.04 -0.15 -0.32 0.04 -0.14 -0.09 -0.05 37 1 -0.26 -0.12 -0.09 -0.26 -0.12 -0.09 -0.16 -0.13 -0.04 85 86 87 A A A Frequencies -- 1645.8875 1666.2894 1666.4335 Red. masses -- 5.5356 5.5768 5.5490 Frc consts -- 8.8351 9.1229 9.0791 IR Inten -- 1.4655 4.8631 0.9136 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.02 0.02 0.00 0.01 0.02 0.01 2 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.01 0.02 -0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 -0.13 -0.01 0.00 0.02 0.00 -0.03 -0.02 0.01 15 6 -0.11 -0.13 -0.13 -0.11 0.11 -0.02 0.11 -0.11 0.02 16 6 0.12 0.03 0.09 0.18 -0.11 0.06 -0.17 0.10 -0.06 17 6 -0.04 -0.12 -0.08 -0.11 0.17 0.01 0.11 -0.17 -0.01 18 6 0.13 0.16 0.15 0.07 -0.07 0.01 -0.07 0.07 -0.01 19 6 -0.12 -0.05 -0.10 -0.16 0.10 -0.05 0.16 -0.10 0.05 20 6 0.02 0.13 0.07 0.12 -0.19 -0.01 -0.12 0.18 0.01 21 1 0.14 -0.15 0.02 -0.07 0.29 0.09 0.07 -0.28 -0.08 22 1 0.12 -0.14 0.01 0.20 -0.01 0.12 -0.20 0.01 -0.12 23 1 -0.17 -0.22 -0.20 0.08 -0.07 0.02 -0.08 0.07 -0.02 24 1 -0.13 0.08 -0.05 0.04 -0.22 -0.07 -0.04 0.22 0.07 25 1 -0.16 0.13 -0.04 -0.25 0.02 -0.14 0.24 -0.02 0.13 26 1 0.09 0.13 -0.01 0.00 -0.02 0.00 0.03 -0.02 -0.01 27 6 -0.11 0.13 -0.13 -0.11 -0.11 -0.01 -0.11 -0.11 -0.02 28 6 0.12 -0.03 0.09 0.17 0.11 0.06 0.18 0.11 0.06 29 6 -0.04 0.12 -0.08 -0.11 -0.17 0.01 -0.11 -0.17 0.01 30 6 0.13 -0.16 0.15 0.06 0.07 0.01 0.07 0.07 0.01 31 6 -0.12 0.05 -0.10 -0.15 -0.10 -0.05 -0.16 -0.10 -0.05 32 6 0.02 -0.13 0.07 0.12 0.19 -0.01 0.12 0.19 -0.01 33 1 0.14 0.16 0.02 -0.07 -0.28 0.08 -0.07 -0.28 0.08 34 1 0.12 0.14 0.01 0.19 0.01 0.12 0.20 0.01 0.12 35 1 -0.17 0.22 -0.20 0.08 0.07 0.02 0.08 0.07 0.02 36 1 -0.13 -0.08 -0.05 0.04 0.22 -0.07 0.04 0.23 -0.07 37 1 -0.16 -0.13 -0.04 -0.24 -0.02 -0.13 -0.25 -0.02 -0.14 88 89 90 A A A Frequencies -- 2998.7353 3013.6717 3061.9354 Red. masses -- 1.0824 1.0860 1.0344 Frc consts -- 5.7346 5.8114 5.7137 IR Inten -- 4.0778 55.0567 13.1495 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 -0.03 0.01 -0.05 0.00 0.00 0.00 2 6 -0.03 0.00 -0.05 -0.03 -0.01 -0.05 0.00 0.00 0.00 3 8 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 8 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 -0.01 0.02 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.25 0.14 8 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.33 -0.22 -0.14 9 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.11 0.24 0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 11 1 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.11 -0.24 0.29 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.25 0.14 13 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.33 0.22 -0.14 14 1 0.32 0.09 0.62 0.31 0.09 0.62 0.01 0.00 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 1 -0.32 0.09 -0.62 0.32 -0.09 0.62 0.01 0.00 0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3066.6633 3135.7364 3140.8131 Red. masses -- 1.0349 1.1034 1.1036 Frc consts -- 5.7344 6.3921 6.4142 IR Inten -- 10.2015 0.1504 13.7790 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.03 -0.06 0.00 0.03 0.00 -0.05 -0.04 7 1 0.29 0.25 -0.13 0.32 0.29 -0.15 0.11 0.08 -0.06 8 1 -0.33 0.22 0.14 0.41 -0.29 -0.17 -0.30 0.20 0.12 9 1 -0.12 -0.25 -0.30 -0.04 -0.05 -0.06 0.17 0.34 0.43 10 6 -0.01 -0.02 -0.03 0.06 0.00 -0.03 0.00 0.05 -0.04 11 1 0.12 -0.25 0.30 0.04 -0.05 0.06 0.17 -0.34 0.43 12 1 -0.29 0.25 0.13 -0.32 0.29 0.15 0.11 -0.08 -0.06 13 1 0.32 0.22 -0.14 -0.41 -0.29 0.17 -0.31 -0.20 0.12 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3143.0787 3143.4237 3179.6452 Red. masses -- 1.1034 1.1031 1.0849 Frc consts -- 6.4222 6.4222 6.4622 IR Inten -- 42.8012 31.9576 2.3830 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.05 -0.03 -0.06 -0.02 0.02 0.00 0.00 0.00 7 1 0.25 0.21 -0.13 0.39 0.35 -0.19 0.00 0.00 0.00 8 1 -0.18 0.11 0.06 0.32 -0.23 -0.13 0.00 0.00 0.00 9 1 0.17 0.34 0.43 0.03 0.08 0.11 0.00 0.00 0.00 10 6 0.02 -0.05 0.03 -0.06 0.02 0.02 0.00 0.00 0.00 11 1 -0.17 0.34 -0.43 0.03 -0.08 0.10 0.00 0.00 0.00 12 1 -0.26 0.22 0.13 0.39 -0.34 -0.19 0.00 0.00 0.00 13 1 0.17 0.10 -0.06 0.32 0.23 -0.13 0.00 0.00 0.00 14 1 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.02 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.09 -0.27 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.48 0.25 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 0.37 0.07 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.09 -0.25 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.04 97 98 99 A A A Frequencies -- 3179.6533 3186.8738 3186.8963 Red. masses -- 1.0848 1.0882 1.0881 Frc consts -- 6.4622 6.5116 6.5113 IR Inten -- 1.9839 1.1973 6.3211 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 8 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 8 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 1 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 6 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 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 6 0.03 0.01 0.02 0.03 0.01 0.02 -0.03 -0.01 -0.02 18 6 -0.03 0.03 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 19 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.01 20 6 0.03 0.01 0.02 -0.03 -0.01 -0.03 0.03 0.01 0.02 21 1 -0.36 -0.09 -0.27 0.39 0.10 0.29 -0.31 -0.08 -0.23 22 1 0.05 0.48 0.25 -0.02 -0.20 -0.10 0.02 0.16 0.08 23 1 0.38 -0.37 0.07 0.19 -0.18 0.04 -0.15 0.14 -0.03 24 1 -0.34 -0.09 -0.25 -0.37 -0.10 -0.27 0.30 0.08 0.22 25 1 0.01 0.09 0.04 0.01 0.10 0.05 -0.01 -0.08 -0.04 26 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 29 6 0.00 0.00 0.00 0.03 -0.01 0.02 0.03 -0.01 0.02 30 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 31 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 32 6 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.03 0.01 -0.03 33 1 0.02 0.00 0.01 0.31 -0.08 0.23 0.39 -0.10 0.30 34 1 0.00 0.02 -0.01 -0.02 0.16 -0.08 -0.02 0.20 -0.10 35 1 -0.02 -0.02 0.00 0.15 0.15 0.03 0.19 0.18 0.04 36 1 0.02 0.00 0.01 -0.30 0.08 -0.22 -0.37 0.10 -0.27 37 1 0.00 0.00 0.00 0.01 -0.08 0.04 0.01 -0.10 0.05 100 101 102 A A A Frequencies -- 3196.3305 3196.3789 3207.3555 Red. masses -- 1.0924 1.0922 1.0965 Frc consts -- 6.5753 6.5748 6.6461 IR Inten -- 63.8123 0.9946 12.5790 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 8 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 8 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 1 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 6 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 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 17 6 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.01 0.01 0.01 18 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.03 -0.03 0.01 19 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 20 6 0.02 0.01 0.02 -0.03 -0.01 -0.02 -0.02 0.00 -0.01 21 1 -0.27 -0.07 -0.20 0.31 0.08 0.23 0.18 0.04 0.13 22 1 -0.02 -0.27 -0.13 0.03 0.31 0.15 0.04 0.39 0.20 23 1 -0.21 0.20 -0.04 0.24 -0.23 0.04 -0.31 0.30 -0.06 24 1 -0.28 -0.07 -0.20 0.32 0.08 0.23 -0.14 -0.04 -0.10 25 1 0.01 0.11 0.05 -0.01 -0.13 -0.06 0.01 0.15 0.07 26 1 0.00 0.00 -0.01 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 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 29 6 0.03 -0.01 0.02 0.02 -0.01 0.02 0.01 -0.01 0.01 30 6 0.02 0.02 0.00 0.02 0.02 0.00 0.03 0.03 0.01 31 6 0.00 -0.03 0.01 0.00 -0.02 0.01 0.00 0.04 -0.02 32 6 0.03 -0.01 0.02 0.02 -0.01 0.02 -0.02 0.00 -0.01 33 1 -0.31 0.08 -0.23 -0.27 0.07 -0.20 0.18 -0.04 0.13 34 1 -0.03 0.31 -0.15 -0.02 0.27 -0.13 0.04 -0.40 0.20 35 1 -0.24 -0.23 -0.04 -0.20 -0.20 -0.04 -0.31 -0.30 -0.06 36 1 -0.32 0.08 -0.23 -0.28 0.07 -0.20 -0.14 0.04 -0.11 37 1 0.01 -0.12 0.06 0.01 -0.11 0.05 0.01 -0.15 0.07 103 104 105 A A A Frequencies -- 3207.5370 3220.5527 3220.6022 Red. masses -- 1.0964 1.0930 1.0930 Frc consts -- 6.6463 6.6791 6.6793 IR Inten -- 41.7502 2.2330 11.4625 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 8 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 8 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 1 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 6 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 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.02 17 6 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 18 6 -0.03 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 19 6 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.18 -0.04 -0.13 -0.01 0.00 -0.01 -0.02 0.00 -0.01 22 1 -0.04 -0.40 -0.20 -0.01 -0.05 -0.03 -0.01 -0.05 -0.03 23 1 0.31 -0.30 0.06 0.06 -0.06 0.01 0.06 -0.06 0.01 24 1 0.14 0.04 0.11 0.17 0.04 0.12 0.17 0.04 0.12 25 1 -0.02 -0.15 -0.07 0.06 0.59 0.28 0.06 0.60 0.28 26 1 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 0.01 -0.01 0.00 -0.05 0.02 0.00 0.05 -0.02 29 6 0.01 -0.01 0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 30 6 0.03 0.03 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 31 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.17 -0.04 0.13 0.01 0.00 0.01 -0.02 0.00 -0.01 34 1 0.04 -0.39 0.20 0.01 -0.05 0.03 -0.01 0.05 -0.03 35 1 -0.31 -0.30 -0.06 -0.06 -0.06 -0.01 0.06 0.06 0.01 36 1 -0.14 0.04 -0.10 -0.17 0.04 -0.12 0.17 -0.04 0.12 37 1 0.01 -0.15 0.07 -0.06 0.59 -0.28 0.06 -0.60 0.28 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 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 Molecular mass: 254.13068 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4359.079125 5047.385391 8438.873955 X 0.999927 0.000018 0.012087 Y -0.000018 1.000000 0.000000 Z -0.012087 0.000000 0.999927 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01987 0.01716 0.01026 Rotational constants (GHZ): 0.41402 0.35756 0.21386 Zero-point vibrational energy 815919.1 (Joules/Mol) 195.00933 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.69 58.07 60.67 75.56 105.29 (Kelvin) 143.36 248.31 287.14 304.40 339.41 351.43 382.64 421.93 468.41 518.10 586.56 602.26 603.68 605.34 722.03 730.93 787.40 835.30 904.05 911.67 920.11 949.47 960.07 1029.48 1029.63 1097.80 1118.65 1183.96 1243.66 1245.85 1259.27 1274.53 1311.87 1336.67 1340.78 1347.44 1399.61 1400.01 1408.31 1434.08 1435.03 1460.74 1465.52 1465.80 1509.11 1509.26 1525.73 1528.90 1569.56 1600.24 1619.20 1715.93 1715.97 1735.42 1740.78 1740.80 1776.31 1781.17 1805.55 1821.75 1848.68 1923.56 1924.11 1958.45 1964.69 1966.03 2026.94 2027.12 2053.85 2071.38 2160.44 2161.84 2163.07 2170.93 2194.29 2195.99 2224.84 2226.33 2367.28 2368.06 2397.42 2397.62 4314.51 4336.00 4405.44 4412.24 4511.62 4518.92 4522.18 4522.68 4574.79 4574.81 4585.19 4585.23 4598.80 4598.87 4614.66 4614.92 4633.65 4633.72 Zero-point correction= 0.310767 (Hartree/Particle) Thermal correction to Energy= 0.327190 Thermal correction to Enthalpy= 0.328134 Thermal correction to Gibbs Free Energy= 0.265328 Sum of electronic and zero-point Energies= -808.788513 Sum of electronic and thermal Energies= -808.772091 Sum of electronic and thermal Enthalpies= -808.771147 Sum of electronic and thermal Free Energies= -808.833952 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.315 65.013 132.186 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.498 Rotational 0.889 2.981 33.584 Vibrational 203.537 59.051 56.103 Vibration 1 0.594 1.983 5.716 Vibration 2 0.594 1.981 5.241 Vibration 3 0.595 1.980 5.155 Vibration 4 0.596 1.977 4.720 Vibration 5 0.599 1.967 4.066 Vibration 6 0.604 1.949 3.461 Vibration 7 0.626 1.876 2.407 Vibration 8 0.638 1.840 2.137 Vibration 9 0.643 1.823 2.030 Vibration 10 0.655 1.786 1.834 Vibration 11 0.660 1.772 1.772 Vibration 12 0.672 1.736 1.622 Vibration 13 0.688 1.686 1.455 Vibration 14 0.710 1.624 1.282 Vibration 15 0.735 1.554 1.122 Vibration 16 0.772 1.454 0.935 Vibration 17 0.781 1.430 0.897 Vibration 18 0.782 1.428 0.893 Vibration 19 0.783 1.425 0.889 Vibration 20 0.857 1.246 0.654 Vibration 21 0.863 1.232 0.638 Vibration 22 0.902 1.146 0.550 Vibration 23 0.937 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.907077-122 -122.042356 -281.012910 Total V=0 0.794894D+21 20.900309 48.124740 Vib (Bot) 0.116784-136 -136.932616 -315.299001 Vib (Bot) 1 0.651866D+01 0.814159 1.874669 Vib (Bot) 2 0.512625D+01 0.709800 1.634375 Vib (Bot) 3 0.490595D+01 0.690723 1.590449 Vib (Bot) 4 0.393541D+01 0.594990 1.370015 Vib (Bot) 5 0.281713D+01 0.449807 1.035718 Vib (Bot) 6 0.205976D+01 0.313816 0.722589 Vib (Bot) 7 0.116671D+01 0.066963 0.154189 Vib (Bot) 8 0.999258D+00 -0.000322 -0.000742 Vib (Bot) 9 0.938178D+00 -0.027715 -0.063815 Vib (Bot) 10 0.832725D+00 -0.079498 -0.183052 Vib (Bot) 11 0.801188D+00 -0.096265 -0.221659 Vib (Bot) 12 0.728176D+00 -0.137763 -0.317212 Vib (Bot) 13 0.650943D+00 -0.186457 -0.429332 Vib (Bot) 14 0.575482D+00 -0.239969 -0.552548 Vib (Bot) 15 0.508967D+00 -0.293311 -0.675373 Vib (Bot) 16 0.434726D+00 -0.361784 -0.833039 Vib (Bot) 17 0.419929D+00 -0.376824 -0.867669 Vib (Bot) 18 0.418627D+00 -0.378172 -0.870774 Vib (Bot) 19 0.417112D+00 -0.379747 -0.874400 Vib (Bot) 20 0.326967D+00 -0.485497 -1.117897 Vib (Bot) 21 0.321207D+00 -0.493215 -1.135670 Vib (Bot) 22 0.287506D+00 -0.541352 -1.246510 Vib (Bot) 23 0.262327D+00 -0.581157 -1.338162 Vib (V=0) 0.102341D+07 6.010049 13.838649 Vib (V=0) 1 0.703781D+01 0.847438 1.951297 Vib (V=0) 2 0.565058D+01 0.752093 1.731758 Vib (V=0) 3 0.543136D+01 0.734909 1.692190 Vib (V=0) 4 0.446704D+01 0.650020 1.496727 Vib (V=0) 5 0.336116D+01 0.526489 1.212285 Vib (V=0) 6 0.261958D+01 0.418231 0.963013 Vib (V=0) 7 0.176934D+01 0.247810 0.570605 Vib (V=0) 8 0.161737D+01 0.208809 0.480802 Vib (V=0) 9 0.156310D+01 0.193986 0.446670 Vib (V=0) 10 0.147130D+01 0.167702 0.386149 Vib (V=0) 11 0.144441D+01 0.159689 0.367698 Vib (V=0) 12 0.138331D+01 0.140920 0.324481 Vib (V=0) 13 0.132081D+01 0.120840 0.278244 Vib (V=0) 14 0.126235D+01 0.101180 0.232976 Vib (V=0) 15 0.121348D+01 0.084031 0.193488 Vib (V=0) 16 0.116256D+01 0.065416 0.150625 Vib (V=0) 17 0.115295D+01 0.061810 0.142322 Vib (V=0) 18 0.115211D+01 0.061494 0.141596 Vib (V=0) 19 0.115114D+01 0.061128 0.140752 Vib (V=0) 20 0.109742D+01 0.040372 0.092959 Vib (V=0) 21 0.109428D+01 0.039130 0.090101 Vib (V=0) 22 0.107677D+01 0.032122 0.073963 Vib (V=0) 23 0.106464D+01 0.027202 0.062634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.159236D+09 8.202041 18.885897 Rotational 0.487775D+07 6.688219 15.400194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002457 0.000001757 -0.000003743 2 6 -0.000000439 -0.000001287 0.000004809 3 8 0.000000973 -0.000003224 -0.000001010 4 6 -0.000000454 -0.000001296 0.000003646 5 8 -0.000001313 0.000003117 -0.000003128 6 6 -0.000001264 -0.000000769 -0.000001651 7 1 0.000000252 -0.000000290 0.000000328 8 1 0.000000263 0.000000419 -0.000000095 9 1 0.000000313 -0.000000182 0.000000023 10 6 -0.000001401 0.000000304 -0.000000055 11 1 0.000000088 0.000000227 -0.000000029 12 1 0.000000041 0.000000450 -0.000000137 13 1 -0.000000035 0.000000044 0.000000045 14 1 -0.000000114 0.000000160 -0.000000388 15 6 -0.000006366 0.000007313 -0.000000786 16 6 0.000000654 -0.000008293 0.000003599 17 6 0.000005511 0.000003975 -0.000003936 18 6 -0.000005888 0.000003561 0.000000626 19 6 0.000001811 -0.000005554 0.000000854 20 6 0.000005396 -0.000000048 -0.000001098 21 1 -0.000000633 0.000000094 -0.000000395 22 1 -0.000000047 0.000000554 -0.000000328 23 1 0.000000592 -0.000000430 -0.000000173 24 1 -0.000000077 -0.000000446 0.000000140 25 1 0.000000235 -0.000000149 -0.000001200 26 1 0.000000647 -0.000001010 0.000001220 27 6 0.000006104 0.000002446 0.000001893 28 6 0.000001704 -0.000002384 0.000001134 29 6 -0.000003541 -0.000001409 -0.000001541 30 6 0.000001886 0.000004681 0.000001126 31 6 0.000004111 -0.000003872 0.000001975 32 6 -0.000006778 0.000000151 -0.000003040 33 1 0.000000746 0.000000105 0.000000873 34 1 -0.000000351 0.000000592 -0.000000204 35 1 -0.000000245 -0.000000238 -0.000000107 36 1 0.000000192 0.000000294 0.000000820 37 1 -0.000000113 0.000000637 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008293 RMS 0.000002433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005200 RMS 0.000001045 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 --- 0.00145 0.00216 0.00269 0.00316 0.00396 Eigenvalues --- 0.00589 0.01621 0.01674 0.01739 0.01740 Eigenvalues --- 0.01749 0.01761 0.02103 0.02122 0.02387 Eigenvalues --- 0.02403 0.02493 0.02500 0.02693 0.02702 Eigenvalues --- 0.02783 0.02784 0.02836 0.02838 0.03992 Eigenvalues --- 0.04368 0.04452 0.04580 0.04709 0.04764 Eigenvalues --- 0.04973 0.05366 0.05645 0.07585 0.07744 Eigenvalues --- 0.08822 0.08891 0.10807 0.11030 0.11032 Eigenvalues --- 0.11517 0.11531 0.11956 0.12010 0.12248 Eigenvalues --- 0.12510 0.12533 0.12707 0.12963 0.12965 Eigenvalues --- 0.13035 0.13804 0.14819 0.14888 0.15118 Eigenvalues --- 0.16365 0.19051 0.19125 0.19229 0.19280 Eigenvalues --- 0.19491 0.19535 0.19585 0.19694 0.20646 Eigenvalues --- 0.20889 0.22776 0.24622 0.27178 0.27464 Eigenvalues --- 0.29003 0.29257 0.30030 0.30417 0.31532 Eigenvalues --- 0.32435 0.33495 0.33502 0.34168 0.34208 Eigenvalues --- 0.34366 0.34433 0.34939 0.35044 0.35776 Eigenvalues --- 0.35781 0.35931 0.35967 0.36042 0.36054 Eigenvalues --- 0.36201 0.36203 0.36668 0.36842 0.37431 Eigenvalues --- 0.41985 0.41999 0.42240 0.42283 0.47260 Eigenvalues --- 0.47261 0.47418 0.47439 0.51366 0.51375 Angle between quadratic step and forces= 75.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008482 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 2.93597 0.00000 0.00000 0.00001 0.00001 2.93598 R2 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 R3 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 R4 2.85186 0.00000 0.00000 -0.00002 -0.00002 2.85185 R5 2.69313 0.00000 0.00000 0.00000 0.00000 2.69313 R6 2.08049 0.00000 0.00000 0.00000 0.00000 2.08049 R7 2.85186 0.00000 0.00000 -0.00001 -0.00001 2.85185 R8 2.70914 0.00000 0.00000 -0.00001 -0.00001 2.70913 R9 2.70911 0.00000 0.00000 0.00002 0.00002 2.70913 R10 2.88464 0.00000 0.00000 0.00000 0.00000 2.88463 R11 2.88464 0.00000 0.00000 -0.00001 -0.00001 2.88464 R12 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R13 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R14 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R15 2.06744 0.00000 0.00000 0.00000 0.00000 2.06743 R16 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R17 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R18 2.64637 0.00001 0.00000 0.00002 0.00002 2.64639 R19 2.64581 0.00000 0.00000 -0.00002 -0.00002 2.64580 R20 2.63578 0.00000 0.00000 -0.00002 -0.00002 2.63577 R21 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R22 2.63933 0.00000 0.00000 0.00001 0.00001 2.63935 R23 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R24 2.63753 0.00000 0.00000 -0.00002 -0.00002 2.63751 R25 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R26 2.63731 0.00000 0.00000 0.00001 0.00001 2.63732 R27 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R28 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 R29 2.64639 0.00000 0.00000 -0.00001 -0.00001 2.64638 R30 2.64579 0.00000 0.00000 0.00001 0.00001 2.64580 R31 2.63576 0.00000 0.00000 0.00001 0.00001 2.63577 R32 2.05059 0.00000 0.00000 0.00000 0.00000 2.05059 R33 2.63936 0.00000 0.00000 -0.00001 -0.00001 2.63935 R34 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R35 2.63750 0.00000 0.00000 0.00001 0.00001 2.63751 R36 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R37 2.63733 0.00000 0.00000 -0.00001 -0.00001 2.63732 R38 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R39 2.05463 0.00000 0.00000 0.00000 0.00000 2.05463 A1 1.77458 0.00000 0.00000 0.00000 0.00000 1.77458 A2 1.88934 0.00000 0.00000 -0.00003 -0.00003 1.88931 A3 2.01393 0.00000 0.00000 0.00001 0.00001 2.01394 A4 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A5 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A6 1.91619 0.00000 0.00000 0.00001 0.00001 1.91621 A7 1.77461 0.00000 0.00000 -0.00002 -0.00002 1.77458 A8 1.88932 0.00000 0.00000 0.00000 0.00000 1.88931 A9 2.01393 0.00000 0.00000 0.00001 0.00001 2.01394 A10 1.92726 0.00000 0.00000 0.00001 0.00001 1.92727 A11 1.93771 0.00000 0.00000 -0.00001 -0.00001 1.93771 A12 1.91620 0.00000 0.00000 0.00001 0.00001 1.91621 A13 1.89577 0.00000 0.00000 -0.00002 -0.00002 1.89575 A14 1.85621 0.00000 0.00000 0.00000 0.00000 1.85621 A15 1.92863 0.00000 0.00000 0.00002 0.00002 1.92865 A16 1.88726 0.00000 0.00000 0.00000 0.00000 1.88726 A17 1.88727 0.00000 0.00000 -0.00001 -0.00001 1.88726 A18 1.92865 0.00000 0.00000 -0.00001 -0.00001 1.92865 A19 1.97250 0.00000 0.00000 0.00000 0.00000 1.97250 A20 1.89576 0.00000 0.00000 -0.00001 -0.00001 1.89575 A21 1.92565 0.00000 0.00000 0.00000 0.00000 1.92565 A22 1.92464 0.00000 0.00000 0.00000 0.00000 1.92464 A23 1.92098 0.00000 0.00000 0.00001 0.00001 1.92099 A24 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A25 1.89754 0.00000 0.00000 0.00000 0.00000 1.89753 A26 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A27 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A28 1.92565 0.00000 0.00000 0.00000 0.00000 1.92565 A29 1.92464 0.00000 0.00000 0.00000 0.00000 1.92464 A30 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A31 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A32 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A33 2.11337 0.00000 0.00000 -0.00001 -0.00001 2.11336 A34 2.09117 0.00000 0.00000 0.00001 0.00001 2.09118 A35 2.07803 0.00000 0.00000 0.00000 0.00000 2.07802 A36 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A37 2.07903 0.00000 0.00000 -0.00001 -0.00001 2.07902 A38 2.10300 0.00000 0.00000 0.00001 0.00001 2.10300 A39 2.09920 0.00000 0.00000 0.00000 0.00000 2.09921 A40 2.08905 0.00000 0.00000 0.00001 0.00001 2.08906 A41 2.09492 0.00000 0.00000 -0.00001 -0.00001 2.09491 A42 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A43 2.09755 0.00000 0.00000 -0.00001 -0.00001 2.09754 A44 2.09738 0.00000 0.00000 0.00001 0.00001 2.09739 A45 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A46 2.09750 0.00000 0.00000 0.00001 0.00001 2.09750 A47 2.09007 0.00000 0.00000 -0.00001 -0.00001 2.09006 A48 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A49 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A50 2.09219 0.00000 0.00000 -0.00001 -0.00001 2.09218 A51 2.11335 0.00000 0.00000 0.00001 0.00001 2.11336 A52 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A53 2.07803 0.00000 0.00000 0.00000 0.00000 2.07802 A54 2.10091 0.00000 0.00000 0.00000 0.00000 2.10091 A55 2.07902 0.00000 0.00000 0.00001 0.00001 2.07902 A56 2.10301 0.00000 0.00000 -0.00001 -0.00001 2.10300 A57 2.09920 0.00000 0.00000 0.00000 0.00000 2.09921 A58 2.08906 0.00000 0.00000 -0.00001 -0.00001 2.08906 A59 2.09491 0.00000 0.00000 0.00001 0.00001 2.09491 A60 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A61 2.09753 0.00000 0.00000 0.00001 0.00001 2.09754 A62 2.09740 0.00000 0.00000 -0.00001 -0.00001 2.09739 A63 2.09559 0.00000 0.00000 0.00000 0.00000 2.09558 A64 2.09751 0.00000 0.00000 -0.00001 -0.00001 2.09750 A65 2.09006 0.00000 0.00000 0.00001 0.00001 2.09006 A66 2.10437 0.00000 0.00000 0.00000 0.00000 2.10437 A67 2.08664 0.00000 0.00000 -0.00001 -0.00001 2.08663 A68 2.09217 0.00000 0.00000 0.00001 0.00001 2.09218 D1 -0.62159 0.00000 0.00000 -0.00006 -0.00006 -0.62165 D2 1.40856 0.00000 0.00000 -0.00006 -0.00006 1.40850 D3 -2.72012 0.00000 0.00000 -0.00004 -0.00004 -2.72016 D4 1.40857 0.00000 0.00000 -0.00007 -0.00007 1.40850 D5 -2.84447 0.00000 0.00000 -0.00007 -0.00007 -2.84454 D6 -0.68997 0.00000 0.00000 -0.00005 -0.00005 -0.69002 D7 -2.72010 0.00000 0.00000 -0.00006 -0.00006 -2.72017 D8 -0.68996 0.00000 0.00000 -0.00006 -0.00006 -0.69002 D9 1.46455 0.00000 0.00000 -0.00005 -0.00005 1.46450 D10 0.51507 0.00000 0.00000 -0.00003 -0.00003 0.51504 D11 -1.48719 0.00000 0.00000 0.00000 0.00000 -1.48720 D12 2.66641 0.00000 0.00000 -0.00002 -0.00002 2.66639 D13 1.45954 0.00000 0.00000 0.00005 0.00005 1.45959 D14 -1.64371 0.00000 0.00000 0.00005 0.00005 -1.64366 D15 -0.54734 0.00000 0.00000 0.00005 0.00005 -0.54729 D16 2.63259 0.00000 0.00000 0.00005 0.00005 2.63264 D17 -2.68336 0.00000 0.00000 0.00004 0.00004 -2.68332 D18 0.49657 0.00000 0.00000 0.00004 0.00004 0.49660 D19 0.51490 0.00000 0.00000 0.00013 0.00013 0.51503 D20 -1.48736 0.00000 0.00000 0.00014 0.00014 -1.48722 D21 2.66624 0.00000 0.00000 0.00013 0.00013 2.66637 D22 1.45955 0.00000 0.00000 0.00001 0.00001 1.45956 D23 -1.64370 0.00000 0.00000 0.00000 0.00000 -1.64370 D24 -0.54736 0.00000 0.00000 0.00003 0.00003 -0.54732 D25 2.63257 0.00000 0.00000 0.00003 0.00003 2.63260 D26 -2.68338 0.00000 0.00000 0.00002 0.00002 -2.68336 D27 0.49656 0.00000 0.00000 0.00001 0.00001 0.49657 D28 -0.21545 0.00000 0.00000 -0.00015 -0.00015 -0.21560 D29 1.82884 0.00000 0.00000 -0.00015 -0.00015 1.82869 D30 -2.28712 0.00000 0.00000 -0.00014 -0.00014 -2.28727 D31 -0.21574 0.00000 0.00000 0.00011 0.00011 -0.21563 D32 -2.28739 0.00000 0.00000 0.00009 0.00009 -2.28730 D33 1.82855 0.00000 0.00000 0.00010 0.00010 1.82865 D34 1.13145 0.00000 0.00000 0.00001 0.00001 1.13146 D35 -3.05328 0.00000 0.00000 0.00001 0.00001 -3.05327 D36 -0.96263 0.00000 0.00000 0.00001 0.00001 -0.96262 D37 -3.12672 0.00000 0.00000 0.00002 0.00002 -3.12670 D38 -1.02827 0.00000 0.00000 0.00002 0.00002 -1.02825 D39 1.06238 0.00000 0.00000 0.00002 0.00002 1.06240 D40 -0.98601 0.00000 0.00000 0.00000 0.00000 -0.98600 D41 1.11245 0.00000 0.00000 0.00000 0.00000 1.11245 D42 -3.08009 0.00000 0.00000 0.00000 0.00000 -3.08009 D43 1.06241 0.00000 0.00000 -0.00001 -0.00001 1.06240 D44 -3.12669 0.00000 0.00000 0.00000 0.00000 -3.12670 D45 -1.02823 0.00000 0.00000 -0.00001 -0.00001 -1.02824 D46 -0.96261 0.00000 0.00000 -0.00001 -0.00001 -0.96262 D47 1.13147 0.00000 0.00000 0.00000 0.00000 1.13147 D48 -3.05325 0.00000 0.00000 -0.00001 -0.00001 -3.05326 D49 -3.08010 0.00000 0.00000 0.00001 0.00001 -3.08008 D50 -0.98601 0.00000 0.00000 0.00001 0.00001 -0.98600 D51 1.11245 0.00000 0.00000 0.00001 0.00001 1.11246 D52 -3.10056 0.00000 0.00000 -0.00002 -0.00002 -3.10058 D53 0.06491 0.00000 0.00000 -0.00003 -0.00003 0.06488 D54 0.00298 0.00000 0.00000 -0.00001 -0.00001 0.00297 D55 -3.11474 0.00000 0.00000 -0.00002 -0.00002 -3.11476 D56 3.09485 0.00000 0.00000 0.00002 0.00002 3.09487 D57 -0.04553 0.00000 0.00000 0.00003 0.00003 -0.04550 D58 -0.00918 0.00000 0.00000 0.00001 0.00001 -0.00917 D59 3.13362 0.00000 0.00000 0.00002 0.00002 3.13364 D60 0.00432 0.00000 0.00000 0.00000 0.00000 0.00432 D61 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13264 D62 3.12171 0.00000 0.00000 0.00002 0.00002 3.12173 D63 -0.01526 0.00000 0.00000 0.00002 0.00002 -0.01524 D64 -0.00547 0.00000 0.00000 0.00001 0.00001 -0.00546 D65 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13968 D66 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D67 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00274 D68 -0.00070 0.00000 0.00000 -0.00001 -0.00001 -0.00071 D69 -3.13359 0.00000 0.00000 -0.00001 -0.00001 -3.13360 D70 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13351 D71 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D72 0.00809 0.00000 0.00000 0.00000 0.00000 0.00809 D73 -3.13472 0.00000 0.00000 -0.00001 -0.00001 -3.13472 D74 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D75 -0.00180 0.00000 0.00000 -0.00001 -0.00001 -0.00180 D76 -3.10057 0.00000 0.00000 0.00000 0.00000 -3.10057 D77 0.06488 0.00000 0.00000 0.00000 0.00000 0.06488 D78 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D79 -3.11477 0.00000 0.00000 0.00000 0.00000 -3.11476 D80 3.09485 0.00000 0.00000 0.00001 0.00001 3.09486 D81 -0.04552 0.00000 0.00000 0.00001 0.00001 -0.04551 D82 -0.00918 0.00000 0.00000 0.00000 0.00000 -0.00917 D83 3.13363 0.00000 0.00000 0.00001 0.00001 3.13364 D84 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D85 -3.13263 0.00000 0.00000 -0.00001 -0.00001 -3.13264 D86 3.12173 0.00000 0.00000 -0.00001 -0.00001 3.12173 D87 -0.01522 0.00000 0.00000 -0.00001 -0.00001 -0.01523 D88 -0.00547 0.00000 0.00000 0.00000 0.00000 -0.00546 D89 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13968 D90 3.13148 0.00000 0.00000 0.00001 0.00001 3.13149 D91 -0.00275 0.00000 0.00000 0.00001 0.00001 -0.00274 D92 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D93 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D94 3.13351 0.00000 0.00000 -0.00001 -0.00001 3.13351 D95 0.00063 0.00000 0.00000 0.00000 0.00000 0.00062 D96 0.00810 0.00000 0.00000 0.00000 0.00000 0.00810 D97 -3.13472 0.00000 0.00000 -0.00001 -0.00001 -3.13473 D98 3.14102 0.00000 0.00000 -0.00001 -0.00001 3.14101 D99 -0.00179 0.00000 0.00000 -0.00001 -0.00001 -0.00181 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-8.600558D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5536 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4251 -DE/DX = 0.0 ! ! R3 R(1,26) 1.1009 -DE/DX = 0.0 ! ! R4 R(1,27) 1.5091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4251 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1009 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5091 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4336 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4336 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5265 -DE/DX = 0.0 ! ! R11 R(4,10) 1.5265 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0945 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0947 -DE/DX = 0.0 ! ! R14 R(6,9) 1.094 -DE/DX = 0.0 ! ! R15 R(10,11) 1.094 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0947 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4004 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4001 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3948 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0851 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3967 -DE/DX = 0.0 ! ! R23 R(17,24) 1.087 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3957 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0868 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3956 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0868 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0873 -DE/DX = 0.0 ! ! R29 R(27,28) 1.4004 -DE/DX = 0.0 ! ! R30 R(27,32) 1.4001 -DE/DX = 0.0 ! ! R31 R(28,29) 1.3948 -DE/DX = 0.0 ! ! R32 R(28,37) 1.0851 -DE/DX = 0.0 ! ! R33 R(29,30) 1.3967 -DE/DX = 0.0 ! ! R34 R(29,36) 1.087 -DE/DX = 0.0 ! ! R35 R(30,31) 1.3957 -DE/DX = 0.0 ! ! R36 R(30,35) 1.0868 -DE/DX = 0.0 ! ! R37 R(31,32) 1.3956 -DE/DX = 0.0 ! ! R38 R(31,34) 1.0868 -DE/DX = 0.0 ! ! R39 R(32,33) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,5) 101.6762 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.2511 -DE/DX = 0.0 ! ! A3 A(2,1,27) 115.3895 -DE/DX = 0.0 ! ! A4 A(5,1,26) 110.4245 -DE/DX = 0.0 ! ! A5 A(5,1,27) 111.0227 -DE/DX = 0.0 ! ! A6 A(26,1,27) 109.7897 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.6774 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.2499 -DE/DX = 0.0 ! ! A9 A(1,2,15) 115.3896 -DE/DX = 0.0 ! ! A10 A(3,2,14) 110.424 -DE/DX = 0.0 ! ! A11 A(3,2,15) 111.0228 -DE/DX = 0.0 ! ! A12 A(14,2,15) 109.79 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.6196 -DE/DX = 0.0 ! ! A14 A(3,4,5) 106.353 -DE/DX = 0.0 ! ! A15 A(3,4,6) 110.5024 -DE/DX = 0.0 ! ! A16 A(3,4,10) 108.1321 -DE/DX = 0.0 ! ! A17 A(5,4,6) 108.1325 -DE/DX = 0.0 ! ! A18 A(5,4,10) 110.5038 -DE/DX = 0.0 ! ! A19 A(6,4,10) 113.0159 -DE/DX = 0.0 ! ! A20 A(1,5,4) 108.6188 -DE/DX = 0.0 ! ! A21 A(4,6,7) 110.3314 -DE/DX = 0.0 ! ! A22 A(4,6,8) 110.274 -DE/DX = 0.0 ! ! A23 A(4,6,9) 110.0643 -DE/DX = 0.0 ! ! A24 A(7,6,8) 108.8141 -DE/DX = 0.0 ! ! A25 A(7,6,9) 108.7208 -DE/DX = 0.0 ! ! A26 A(8,6,9) 108.5912 -DE/DX = 0.0 ! ! A27 A(4,10,11) 110.0646 -DE/DX = 0.0 ! ! A28 A(4,10,12) 110.3317 -DE/DX = 0.0 ! ! A29 A(4,10,13) 110.2739 -DE/DX = 0.0 ! ! A30 A(11,10,12) 108.7204 -DE/DX = 0.0 ! ! A31 A(11,10,13) 108.5909 -DE/DX = 0.0 ! ! A32 A(12,10,13) 108.8141 -DE/DX = 0.0 ! ! A33 A(2,15,16) 121.0869 -DE/DX = 0.0 ! ! A34 A(2,15,20) 119.8152 -DE/DX = 0.0 ! ! A35 A(16,15,20) 119.0621 -DE/DX = 0.0 ! ! A36 A(15,16,17) 120.3732 -DE/DX = 0.0 ! ! A37 A(15,16,25) 119.1196 -DE/DX = 0.0 ! ! A38 A(17,16,25) 120.4929 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.2755 -DE/DX = 0.0 ! ! A40 A(16,17,24) 119.6938 -DE/DX = 0.0 ! ! A41 A(18,17,24) 120.0301 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.6469 -DE/DX = 0.0 ! ! A43 A(17,18,23) 120.1805 -DE/DX = 0.0 ! ! A44 A(19,18,23) 120.1712 -DE/DX = 0.0 ! ! A45 A(18,19,20) 120.0681 -DE/DX = 0.0 ! ! A46 A(18,19,22) 120.1776 -DE/DX = 0.0 ! ! A47 A(20,19,22) 119.7524 -DE/DX = 0.0 ! ! A48 A(15,20,19) 120.5716 -DE/DX = 0.0 ! ! A49 A(15,20,21) 119.555 -DE/DX = 0.0 ! ! A50 A(19,20,21) 119.8734 -DE/DX = 0.0 ! ! A51 A(1,27,28) 121.0863 -DE/DX = 0.0 ! ! A52 A(1,27,32) 119.8158 -DE/DX = 0.0 ! ! A53 A(28,27,32) 119.0621 -DE/DX = 0.0 ! ! A54 A(27,28,29) 120.3732 -DE/DX = 0.0 ! ! A55 A(27,28,37) 119.1189 -DE/DX = 0.0 ! ! A56 A(29,28,37) 120.4936 -DE/DX = 0.0 ! ! A57 A(28,29,30) 120.2756 -DE/DX = 0.0 ! ! A58 A(28,29,36) 119.6945 -DE/DX = 0.0 ! ! A59 A(30,29,36) 120.0294 -DE/DX = 0.0 ! ! A60 A(29,30,31) 119.6469 -DE/DX = 0.0 ! ! A61 A(29,30,35) 120.1797 -DE/DX = 0.0 ! ! A62 A(31,30,35) 120.172 -DE/DX = 0.0 ! ! A63 A(30,31,32) 120.0682 -DE/DX = 0.0 ! ! A64 A(30,31,34) 120.1786 -DE/DX = 0.0 ! ! A65 A(32,31,34) 119.7514 -DE/DX = 0.0 ! ! A66 A(27,32,31) 120.5716 -DE/DX = 0.0 ! ! A67 A(27,32,33) 119.5559 -DE/DX = 0.0 ! ! A68 A(31,32,33) 119.8724 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -35.6143 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) 80.7045 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) -155.8514 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 80.7049 -DE/DX = 0.0 ! ! D5 D(26,1,2,14) -162.9763 -DE/DX = 0.0 ! ! D6 D(26,1,2,15) -39.5322 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -155.8504 -DE/DX = 0.0 ! ! D8 D(27,1,2,14) -39.5316 -DE/DX = 0.0 ! ! D9 D(27,1,2,15) 83.9126 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 29.5116 -DE/DX = 0.0 ! ! D11 D(26,1,5,4) -85.21 -DE/DX = 0.0 ! ! D12 D(27,1,5,4) 152.7739 -DE/DX = 0.0 ! ! D13 D(2,1,27,28) 83.6256 -DE/DX = 0.0 ! ! D14 D(2,1,27,32) -94.1778 -DE/DX = 0.0 ! ! D15 D(5,1,27,28) -31.3602 -DE/DX = 0.0 ! ! D16 D(5,1,27,32) 150.8364 -DE/DX = 0.0 ! ! D17 D(26,1,27,28) -153.7453 -DE/DX = 0.0 ! ! D18 D(26,1,27,32) 28.4513 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 29.5014 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) -85.2192 -DE/DX = 0.0 ! ! D21 D(15,2,3,4) 152.7646 -DE/DX = 0.0 ! ! D22 D(1,2,15,16) 83.6261 -DE/DX = 0.0 ! ! D23 D(1,2,15,20) -94.1772 -DE/DX = 0.0 ! ! D24 D(3,2,15,16) -31.3614 -DE/DX = 0.0 ! ! D25 D(3,2,15,20) 150.8353 -DE/DX = 0.0 ! ! D26 D(14,2,15,16) -153.7461 -DE/DX = 0.0 ! ! D27 D(14,2,15,20) 28.4506 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -12.3441 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) 104.7846 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -131.0425 -DE/DX = 0.0 ! ! D31 D(3,4,5,1) -12.3608 -DE/DX = 0.0 ! ! D32 D(6,4,5,1) -131.0578 -DE/DX = 0.0 ! ! D33 D(10,4,5,1) 104.7682 -DE/DX = 0.0 ! ! D34 D(3,4,6,7) 64.8273 -DE/DX = 0.0 ! ! D35 D(3,4,6,8) -174.9399 -DE/DX = 0.0 ! ! D36 D(3,4,6,9) -55.1548 -DE/DX = 0.0 ! ! D37 D(5,4,6,7) -179.148 -DE/DX = 0.0 ! ! D38 D(5,4,6,8) -58.9153 -DE/DX = 0.0 ! ! D39 D(5,4,6,9) 60.8698 -DE/DX = 0.0 ! ! D40 D(10,4,6,7) -56.494 -DE/DX = 0.0 ! ! D41 D(10,4,6,8) 63.7387 -DE/DX = 0.0 ! ! D42 D(10,4,6,9) -176.4762 -DE/DX = 0.0 ! ! D43 D(3,4,10,11) 60.8716 -DE/DX = 0.0 ! ! D44 D(3,4,10,12) -179.1462 -DE/DX = 0.0 ! ! D45 D(3,4,10,13) -58.9133 -DE/DX = 0.0 ! ! D46 D(5,4,10,11) -55.1536 -DE/DX = 0.0 ! ! D47 D(5,4,10,12) 64.8286 -DE/DX = 0.0 ! ! D48 D(5,4,10,13) -174.9385 -DE/DX = 0.0 ! ! D49 D(6,4,10,11) -176.4765 -DE/DX = 0.0 ! ! D50 D(6,4,10,12) -56.4943 -DE/DX = 0.0 ! ! D51 D(6,4,10,13) 63.7385 -DE/DX = 0.0 ! ! D52 D(2,15,16,17) -177.6489 -DE/DX = 0.0 ! ! D53 D(2,15,16,25) 3.719 -DE/DX = 0.0 ! ! D54 D(20,15,16,17) 0.1706 -DE/DX = 0.0 ! ! D55 D(20,15,16,25) -178.4614 -DE/DX = 0.0 ! ! D56 D(2,15,20,19) 177.3219 -DE/DX = 0.0 ! ! D57 D(2,15,20,21) -2.6087 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) -0.526 -DE/DX = 0.0 ! ! D59 D(16,15,20,21) 179.5435 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) 0.2477 -DE/DX = 0.0 ! ! D61 D(15,16,17,24) -179.4874 -DE/DX = 0.0 ! ! D62 D(25,16,17,18) 178.8608 -DE/DX = 0.0 ! ! D63 D(25,16,17,24) -0.8743 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) -0.3135 -DE/DX = 0.0 ! ! D65 D(16,17,18,23) -179.8909 -DE/DX = 0.0 ! ! D66 D(24,17,18,19) 179.4207 -DE/DX = 0.0 ! ! D67 D(24,17,18,23) -0.1567 -DE/DX = 0.0 ! ! D68 D(17,18,19,20) -0.0403 -DE/DX = 0.0 ! ! D69 D(17,18,19,22) -179.5413 -DE/DX = 0.0 ! ! D70 D(23,18,19,20) 179.5372 -DE/DX = 0.0 ! ! D71 D(23,18,19,22) 0.0361 -DE/DX = 0.0 ! ! D72 D(18,19,20,15) 0.4636 -DE/DX = 0.0 ! ! D73 D(18,19,20,21) -179.6061 -DE/DX = 0.0 ! ! D74 D(22,19,20,15) 179.9667 -DE/DX = 0.0 ! ! D75 D(22,19,20,21) -0.1029 -DE/DX = 0.0 ! ! D76 D(1,27,28,29) -177.6494 -DE/DX = 0.0 ! ! D77 D(1,27,28,37) 3.7174 -DE/DX = 0.0 ! ! D78 D(32,27,28,29) 0.1702 -DE/DX = 0.0 ! ! D79 D(32,27,28,37) -178.463 -DE/DX = 0.0 ! ! D80 D(1,27,32,31) 177.322 -DE/DX = 0.0 ! ! D81 D(1,27,32,33) -2.6082 -DE/DX = 0.0 ! ! D82 D(28,27,32,31) -0.5259 -DE/DX = 0.0 ! ! D83 D(28,27,32,33) 179.5439 -DE/DX = 0.0 ! ! D84 D(27,28,29,30) 0.248 -DE/DX = 0.0 ! ! D85 D(27,28,29,36) -179.4865 -DE/DX = 0.0 ! ! D86 D(37,28,29,30) 178.8622 -DE/DX = 0.0 ! ! D87 D(37,28,29,36) -0.8723 -DE/DX = 0.0 ! ! D88 D(28,29,30,31) -0.3132 -DE/DX = 0.0 ! ! D89 D(28,29,30,35) -179.8911 -DE/DX = 0.0 ! ! D90 D(36,29,30,31) 179.4204 -DE/DX = 0.0 ! ! D91 D(36,29,30,35) -0.1575 -DE/DX = 0.0 ! ! D92 D(29,30,31,32) -0.0409 -DE/DX = 0.0 ! ! D93 D(29,30,31,34) -179.5419 -DE/DX = 0.0 ! ! D94 D(35,30,31,32) 179.537 -DE/DX = 0.0 ! ! D95 D(35,30,31,34) 0.036 -DE/DX = 0.0 ! ! D96 D(30,31,32,27) 0.4641 -DE/DX = 0.0 ! ! D97 D(30,31,32,33) -179.6059 -DE/DX = 0.0 ! ! D98 D(34,31,32,27) 179.9672 -DE/DX = 0.0 ! ! 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0020,0.00000025,0.00000024,0.00000011,-0.00000019,-0.00000029,-0.00000 082,0.00000011,-0.00000064,0.00000007\\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 1 hours 54 minutes 37.9 seconds. File lengths (MBytes): RWF= 417 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 08:24:53 2018.