Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/379806/Gau-543560.inp" -scrdir="/scratch/webmo-1704971/379806/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 543561. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-Apr-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Temperature=3 58 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=358000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 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; ------------------- C9H16O4 (H2O, 85 C) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 O 8 B9 1 A8 2 D7 0 C 10 B10 8 A9 1 D8 0 C 11 B11 10 A10 8 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 8 D13 0 H 11 B16 10 A15 8 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 O 3 B19 4 A18 5 D17 0 C 20 B20 3 A19 4 D18 0 C 21 B21 20 A20 3 D19 0 O 3 B22 4 A21 5 D20 0 H 22 B23 23 A22 3 D21 0 H 22 B24 23 A23 3 D22 0 H 21 B25 22 A24 23 D23 0 H 21 B26 22 A25 23 D24 0 H 2 B27 1 A26 8 D25 0 H 2 B28 1 A27 8 D26 0 Variables: B1 1.52306 B2 1.52673 B3 1.52503 B4 1.09081 B5 1.09096 B6 1.09125 B7 1.51084 B8 1.20685 B9 1.35038 B10 1.44753 B11 1.51306 B12 1.09239 B13 1.09152 B14 1.09152 B15 1.09134 B16 1.09133 B17 1.09307 B18 1.09279 B19 1.44086 B20 1.42738 B21 1.52398 B22 1.4285 B23 1.09615 B24 1.08954 B25 1.09125 B26 1.09547 B27 1.09192 B28 1.09179 A1 113.6568 A2 111.84856 A3 110.38088 A4 110.06806 A5 110.31587 A6 112.91667 A7 125.81281 A8 110.85693 A9 116.20371 A10 107.68243 A11 109.65832 A12 111.06177 A13 111.06162 A14 108.60484 A15 108.60872 A16 110.80688 A17 110.98629 A18 108.63577 A19 109.17663 A20 103.44901 A21 110.97384 A22 111.00168 A23 108.26604 A24 113.44675 A25 111.54389 A26 110.0588 A27 109.93614 D1 177.154 D2 176.64042 D3 -63.90522 D4 56.34422 D5 -179.78948 D6 -0.09826 D7 179.60081 D8 -179.90172 D9 -179.99275 D10 179.99749 D11 -60.3729 D12 60.36793 D13 -58.44496 D14 58.45966 D15 -58.75678 D16 59.01263 D17 -60.93658 D18 115.24739 D19 -16.64897 D20 54.94606 D21 84.99545 D22 -155.17657 D23 148.83392 D24 -87.35393 D25 58.65496 D26 -58.31564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 estimate D2E/DX2 ! ! R2 R(1,8) 1.5108 estimate D2E/DX2 ! ! R3 R(1,18) 1.0931 estimate D2E/DX2 ! ! R4 R(1,19) 1.0928 estimate D2E/DX2 ! ! R5 R(2,3) 1.5267 estimate D2E/DX2 ! ! R6 R(2,28) 1.0919 estimate D2E/DX2 ! ! R7 R(2,29) 1.0918 estimate D2E/DX2 ! ! R8 R(3,4) 1.525 estimate D2E/DX2 ! ! R9 R(3,20) 1.4409 estimate D2E/DX2 ! ! R10 R(3,23) 1.4285 estimate D2E/DX2 ! ! R11 R(4,5) 1.0908 estimate D2E/DX2 ! ! R12 R(4,6) 1.091 estimate D2E/DX2 ! ! R13 R(4,7) 1.0913 estimate D2E/DX2 ! ! R14 R(8,9) 1.2068 estimate D2E/DX2 ! ! R15 R(8,10) 1.3504 estimate D2E/DX2 ! ! R16 R(10,11) 1.4475 estimate D2E/DX2 ! ! R17 R(11,12) 1.5131 estimate D2E/DX2 ! ! R18 R(11,16) 1.0913 estimate D2E/DX2 ! ! R19 R(11,17) 1.0913 estimate D2E/DX2 ! ! R20 R(12,13) 1.0924 estimate D2E/DX2 ! ! R21 R(12,14) 1.0915 estimate D2E/DX2 ! ! R22 R(12,15) 1.0915 estimate D2E/DX2 ! ! R23 R(20,21) 1.4274 estimate D2E/DX2 ! ! R24 R(21,22) 1.524 estimate D2E/DX2 ! ! R25 R(21,26) 1.0913 estimate D2E/DX2 ! ! R26 R(21,27) 1.0955 estimate D2E/DX2 ! ! R27 R(22,23) 1.4237 estimate D2E/DX2 ! ! R28 R(22,24) 1.0962 estimate D2E/DX2 ! ! R29 R(22,25) 1.0895 estimate D2E/DX2 ! ! A1 A(2,1,8) 112.9167 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.8069 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.9863 estimate D2E/DX2 ! ! A4 A(8,1,18) 107.7913 estimate D2E/DX2 ! ! A5 A(8,1,19) 107.8186 estimate D2E/DX2 ! ! A6 A(18,1,19) 106.2255 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.6568 estimate D2E/DX2 ! ! A8 A(1,2,28) 110.0588 estimate D2E/DX2 ! ! A9 A(1,2,29) 109.9361 estimate D2E/DX2 ! ! A10 A(3,2,28) 108.2188 estimate D2E/DX2 ! ! A11 A(3,2,29) 108.2255 estimate D2E/DX2 ! ! A12 A(28,2,29) 106.4718 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.8486 estimate D2E/DX2 ! ! A14 A(2,3,20) 110.6488 estimate D2E/DX2 ! ! A15 A(2,3,23) 108.7918 estimate D2E/DX2 ! ! A16 A(4,3,20) 108.6358 estimate D2E/DX2 ! ! A17 A(4,3,23) 110.9738 estimate D2E/DX2 ! ! A18 A(20,3,23) 105.7747 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.3809 estimate D2E/DX2 ! ! A20 A(3,4,6) 110.0681 estimate D2E/DX2 ! ! A21 A(3,4,7) 110.3159 estimate D2E/DX2 ! ! A22 A(5,4,6) 108.2679 estimate D2E/DX2 ! ! A23 A(5,4,7) 108.8177 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.9419 estimate D2E/DX2 ! ! A25 A(1,8,9) 125.8128 estimate D2E/DX2 ! ! A26 A(1,8,10) 110.8569 estimate D2E/DX2 ! ! A27 A(9,8,10) 123.3295 estimate D2E/DX2 ! ! A28 A(8,10,11) 116.2037 estimate D2E/DX2 ! ! A29 A(10,11,12) 107.6824 estimate D2E/DX2 ! ! A30 A(10,11,16) 108.6048 estimate D2E/DX2 ! ! A31 A(10,11,17) 108.6087 estimate D2E/DX2 ! ! A32 A(12,11,16) 112.0574 estimate D2E/DX2 ! ! A33 A(12,11,17) 112.0553 estimate D2E/DX2 ! ! A34 A(16,11,17) 107.736 estimate D2E/DX2 ! ! A35 A(11,12,13) 109.6583 estimate D2E/DX2 ! ! A36 A(11,12,14) 111.0618 estimate D2E/DX2 ! ! A37 A(11,12,15) 111.0616 estimate D2E/DX2 ! ! A38 A(13,12,14) 108.2748 estimate D2E/DX2 ! ! A39 A(13,12,15) 108.2749 estimate D2E/DX2 ! ! A40 A(14,12,15) 108.4207 estimate D2E/DX2 ! ! A41 A(3,20,21) 109.1766 estimate D2E/DX2 ! ! A42 A(20,21,22) 103.449 estimate D2E/DX2 ! ! A43 A(20,21,26) 108.9499 estimate D2E/DX2 ! ! A44 A(20,21,27) 110.0926 estimate D2E/DX2 ! ! A45 A(22,21,26) 113.4468 estimate D2E/DX2 ! ! A46 A(22,21,27) 111.5439 estimate D2E/DX2 ! ! A47 A(26,21,27) 109.1926 estimate D2E/DX2 ! ! A48 A(21,22,23) 102.5287 estimate D2E/DX2 ! ! A49 A(21,22,24) 111.7452 estimate D2E/DX2 ! ! A50 A(21,22,25) 113.9182 estimate D2E/DX2 ! ! A51 A(23,22,24) 111.0017 estimate D2E/DX2 ! ! A52 A(23,22,25) 108.266 estimate D2E/DX2 ! ! A53 A(24,22,25) 109.1854 estimate D2E/DX2 ! ! A54 A(3,23,22) 107.1889 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -179.7895 estimate D2E/DX2 ! ! D2 D(8,1,2,28) 58.655 estimate D2E/DX2 ! ! D3 D(8,1,2,29) -58.3156 estimate D2E/DX2 ! ! D4 D(18,1,2,3) -58.7568 estimate D2E/DX2 ! ! D5 D(18,1,2,28) 179.6877 estimate D2E/DX2 ! ! D6 D(18,1,2,29) 62.7171 estimate D2E/DX2 ! ! D7 D(19,1,2,3) 59.0126 estimate D2E/DX2 ! ! D8 D(19,1,2,28) -62.5429 estimate D2E/DX2 ! ! D9 D(19,1,2,29) -179.5135 estimate D2E/DX2 ! ! D10 D(2,1,8,9) -0.0983 estimate D2E/DX2 ! ! D11 D(2,1,8,10) 179.6008 estimate D2E/DX2 ! ! D12 D(18,1,8,9) -122.829 estimate D2E/DX2 ! ! D13 D(18,1,8,10) 56.8701 estimate D2E/DX2 ! ! D14 D(19,1,8,9) 122.8793 estimate D2E/DX2 ! ! D15 D(19,1,8,10) -57.4216 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 177.154 estimate D2E/DX2 ! ! D17 D(1,2,3,20) 55.8879 estimate D2E/DX2 ! ! D18 D(1,2,3,23) -59.9041 estimate D2E/DX2 ! ! D19 D(28,2,3,4) -60.2711 estimate D2E/DX2 ! ! D20 D(28,2,3,20) 178.4628 estimate D2E/DX2 ! ! D21 D(28,2,3,23) 62.6708 estimate D2E/DX2 ! ! D22 D(29,2,3,4) 54.7312 estimate D2E/DX2 ! ! D23 D(29,2,3,20) -66.5349 estimate D2E/DX2 ! ! D24 D(29,2,3,23) 177.6731 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 176.6404 estimate D2E/DX2 ! ! D26 D(2,3,4,6) -63.9052 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 56.3442 estimate D2E/DX2 ! ! D28 D(20,3,4,5) -60.9366 estimate D2E/DX2 ! ! D29 D(20,3,4,6) 58.5178 estimate D2E/DX2 ! ! D30 D(20,3,4,7) 178.7672 estimate D2E/DX2 ! ! D31 D(23,3,4,5) 54.9461 estimate D2E/DX2 ! ! D32 D(23,3,4,6) 174.4004 estimate D2E/DX2 ! ! D33 D(23,3,4,7) -65.3501 estimate D2E/DX2 ! ! D34 D(2,3,20,21) -121.6053 estimate D2E/DX2 ! ! D35 D(4,3,20,21) 115.2474 estimate D2E/DX2 ! ! D36 D(23,3,20,21) -3.9485 estimate D2E/DX2 ! ! D37 D(2,3,23,22) 143.7488 estimate D2E/DX2 ! ! D38 D(4,3,23,22) -92.7852 estimate D2E/DX2 ! ! D39 D(20,3,23,22) 24.8545 estimate D2E/DX2 ! ! D40 D(1,8,10,11) -179.9017 estimate D2E/DX2 ! ! D41 D(9,8,10,11) -0.1938 estimate D2E/DX2 ! ! D42 D(8,10,11,12) -179.9927 estimate D2E/DX2 ! ! D43 D(8,10,11,16) -58.445 estimate D2E/DX2 ! ! D44 D(8,10,11,17) 58.4597 estimate D2E/DX2 ! ! D45 D(10,11,12,13) 179.9975 estimate D2E/DX2 ! ! D46 D(10,11,12,14) -60.3729 estimate D2E/DX2 ! ! D47 D(10,11,12,15) 60.3679 estimate D2E/DX2 ! ! D48 D(16,11,12,13) 60.6253 estimate D2E/DX2 ! ! D49 D(16,11,12,14) -179.7451 estimate D2E/DX2 ! ! D50 D(16,11,12,15) -59.0042 estimate D2E/DX2 ! ! D51 D(17,11,12,13) -60.6268 estimate D2E/DX2 ! ! D52 D(17,11,12,14) 59.0028 estimate D2E/DX2 ! ! D53 D(17,11,12,15) 179.7437 estimate D2E/DX2 ! ! D54 D(3,20,21,22) -16.649 estimate D2E/DX2 ! ! D55 D(3,20,21,26) -137.6242 estimate D2E/DX2 ! ! D56 D(3,20,21,27) 102.6596 estimate D2E/DX2 ! ! D57 D(20,21,22,23) 30.9511 estimate D2E/DX2 ! ! D58 D(20,21,22,24) -87.9893 estimate D2E/DX2 ! ! D59 D(20,21,22,25) 147.6818 estimate D2E/DX2 ! ! D60 D(26,21,22,23) 148.8339 estimate D2E/DX2 ! ! D61 D(26,21,22,24) 29.8935 estimate D2E/DX2 ! ! D62 D(26,21,22,25) -94.4354 estimate D2E/DX2 ! ! D63 D(27,21,22,23) -87.3539 estimate D2E/DX2 ! ! D64 D(27,21,22,24) 153.7056 estimate D2E/DX2 ! ! D65 D(27,21,22,25) 29.3767 estimate D2E/DX2 ! ! D66 D(21,22,23,3) -34.4657 estimate D2E/DX2 ! ! D67 D(24,22,23,3) 84.9955 estimate D2E/DX2 ! ! D68 D(25,22,23,3) -155.1766 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 161 maximum allowed number of steps= 174. 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 1.523064 3 6 0 1.398432 0.000000 2.135676 4 6 0 1.351011 0.070282 3.658352 5 1 0 2.358072 0.009079 4.073012 6 1 0 0.907282 1.014995 3.975855 7 1 0 0.755491 -0.752562 4.057251 8 6 0 -1.391585 0.005113 -0.588310 9 8 0 -2.423108 0.007225 0.038138 10 8 0 -1.343030 0.013726 -1.937794 11 6 0 -2.617970 0.021578 -2.623220 12 6 0 -2.340113 0.030289 -4.110523 13 1 0 -3.283851 0.036328 -4.660653 14 1 0 -1.770674 0.916010 -4.398011 15 1 0 -1.775442 -0.854761 -4.409270 16 1 0 -3.183306 -0.860286 -2.317068 17 1 0 -3.178537 0.902532 -2.305891 18 1 0 0.529970 0.873596 -0.388279 19 1 0 0.525301 -0.874685 -0.391377 20 8 0 2.167247 1.116315 1.646952 21 6 0 3.348398 0.629357 1.010426 22 6 0 3.455511 -0.805668 1.512183 23 8 0 2.092032 -1.170038 1.699171 24 1 0 4.011088 -0.865751 2.455197 25 1 0 3.897159 -1.493650 0.791954 26 1 0 4.192631 1.255819 1.303077 27 1 0 3.232146 0.667251 -0.078200 28 1 0 -0.536768 -0.874023 1.897577 29 1 0 -0.535875 0.875364 1.895335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523064 0.000000 3 C 2.552788 1.526730 0.000000 4 C 3.900476 2.527771 1.525035 0.000000 5 H 4.706380 3.473157 2.162004 1.090807 0.000000 6 H 4.202475 2.805273 2.158171 1.090957 1.768077 7 H 4.195045 2.749403 2.161521 1.091254 1.774432 8 C 1.510842 2.528722 3.899272 5.055711 5.982296 9 O 2.423418 2.841920 4.359344 5.230095 6.256188 10 O 2.357746 3.712339 4.910088 6.211112 7.058893 11 C 3.706146 4.903663 6.227283 7.430568 8.342702 12 C 4.730058 6.100357 7.279605 8.601245 9.436294 13 H 5.701463 7.001668 8.253192 9.523074 10.397544 14 H 4.828753 6.247679 7.319247 8.681311 9.467169 15 H 4.829541 6.251031 7.323961 8.701548 9.475297 16 H 4.030178 5.061635 6.446654 7.558547 8.502693 17 H 4.029243 5.057525 6.441330 7.535360 8.493686 18 H 1.093068 2.167318 2.808513 4.206500 4.898210 19 H 1.092790 2.169354 2.813081 4.239701 4.906206 20 O 2.942035 2.440997 1.440863 2.409597 2.673603 21 C 3.553705 3.445382 2.337658 3.363574 3.277945 22 C 3.856987 3.548207 2.295521 3.130854 2.902762 23 O 2.938157 2.403456 1.428498 2.434316 2.663872 24 H 4.781877 4.207995 2.770846 3.065901 2.472877 25 H 4.248062 4.237141 3.206278 4.140651 3.923306 26 H 4.566535 4.382195 3.174563 3.876548 3.548593 27 H 3.301228 3.668247 2.951097 4.225738 4.292989 28 H 2.157043 1.091923 2.136728 2.748773 3.727263 29 H 2.155393 1.091792 2.136719 2.704944 3.723930 6 7 8 9 10 6 H 0.000000 7 H 1.775929 0.000000 8 C 5.209246 5.173513 0.000000 9 O 5.254779 5.180157 1.206847 0.000000 10 O 6.406066 6.397777 1.350385 2.251870 0.000000 11 C 7.547322 7.523844 2.375953 2.668522 1.447530 12 C 8.769534 8.769729 3.647784 4.149556 2.390649 13 H 9.649489 9.640564 4.490615 4.777067 3.343838 14 H 8.792205 8.980929 3.935386 4.575039 2.655120 15 H 9.000183 8.837309 3.935284 4.576235 2.655078 16 H 7.736309 7.493842 2.635865 2.622494 2.072284 17 H 7.494458 7.661951 2.636028 2.620443 2.072331 18 H 4.382695 4.738985 2.118171 3.106943 2.578469 19 H 4.773836 4.456253 2.118320 3.107308 2.582894 20 O 2.649824 3.360848 4.347005 4.988960 5.136940 21 C 3.860250 4.232730 5.041138 5.885802 5.574989 22 C 3.984716 3.710835 5.344509 6.114880 5.966552 23 O 3.370651 2.742474 4.330027 4.952924 5.140862 24 H 3.934873 3.630193 6.261806 6.928429 6.981291 25 H 5.036854 4.591454 5.667648 6.539621 6.097811 26 H 4.242081 4.840764 6.027029 6.850332 6.533726 27 H 4.686286 5.025100 4.698673 5.694827 4.981709 28 H 3.157991 2.519698 2.771863 2.791484 4.018485 29 H 2.535894 2.998608 2.767322 2.786484 4.010835 11 12 13 14 15 11 C 0.000000 12 C 1.513060 0.000000 13 H 2.143536 1.092392 0.000000 14 H 2.160509 1.091518 1.769894 0.000000 15 H 2.160508 1.091520 1.769895 1.770813 0.000000 16 H 1.091338 2.172690 2.511258 3.079136 2.521789 17 H 1.091335 2.172662 2.511235 2.521750 3.079116 18 H 3.953533 4.775316 5.787868 4.623063 4.946767 19 H 3.957849 4.781383 5.793643 4.952899 4.630041 20 O 6.506237 7.392176 8.406350 7.217265 7.490511 21 C 7.012156 7.677380 8.746402 7.452400 7.604567 22 C 7.394124 8.118060 9.177791 8.075121 7.901195 23 O 6.502856 7.405217 8.414439 7.513170 7.236698 24 H 8.397743 9.178743 10.230601 9.141657 8.978026 25 H 7.510409 8.078381 9.145417 8.053976 7.722649 26 H 7.957603 8.572382 9.641110 8.257050 8.526625 27 H 6.412323 6.907635 7.990942 6.614443 6.793425 28 H 5.056788 6.337752 7.168373 6.660417 6.427363 29 H 5.047912 6.327698 7.157956 6.413469 6.654164 16 17 18 19 20 16 H 0.000000 17 H 1.762859 0.000000 18 H 4.529348 4.175056 0.000000 19 H 4.178787 4.532359 1.748289 0.000000 20 O 6.946138 6.651923 2.623310 3.288594 0.000000 21 C 7.480268 7.326218 3.155878 3.492430 1.427379 22 C 7.664205 7.842590 3.871753 3.494915 2.317715 23 O 6.637418 6.936495 3.312691 2.629119 2.288185 24 H 8.633299 8.802584 4.819634 4.500419 2.825172 25 H 7.758877 8.087262 4.281912 3.626682 3.245849 26 H 8.484562 8.214839 4.052390 4.567223 2.059099 27 H 6.964476 6.790790 2.727725 3.130919 2.076491 28 H 4.976704 5.272971 3.068751 2.523351 3.366891 29 H 5.269319 4.963336 2.520103 3.068846 2.725182 21 22 23 24 25 21 C 0.000000 22 C 1.523984 0.000000 23 O 2.300141 1.423659 0.000000 24 H 2.182170 1.096153 2.084932 0.000000 25 H 2.203640 1.089543 2.046034 1.781464 0.000000 26 H 1.091251 2.199273 3.233294 2.421033 2.812140 27 H 1.095471 2.179151 2.799024 3.061853 2.422582 28 H 4.259308 4.011420 2.652844 4.581922 4.611513 29 H 3.991385 4.347854 3.335872 4.901000 5.146015 26 27 28 29 26 H 0.000000 27 H 1.782377 0.000000 28 H 5.220811 4.525917 0.000000 29 H 4.780615 4.258653 1.749389 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -0.398504 0.011196 -0.001342 2 6 0 0.687351 1.079201 -0.004324 3 6 0 2.104607 0.511838 -0.024087 4 6 0 3.156184 1.613946 -0.096714 5 1 0 4.158560 1.186288 -0.049697 6 1 0 3.061315 2.160563 -1.036074 7 1 0 3.031839 2.311549 0.733180 8 6 0 -1.793688 0.590760 0.013170 9 8 0 -2.070334 1.765426 0.023525 10 8 0 -2.721839 -0.390072 0.006555 11 6 0 -4.104506 0.038258 0.016970 12 6 0 -4.970141 -1.202684 0.007484 13 1 0 -6.024110 -0.915609 0.015050 14 1 0 -4.785326 -1.803061 -0.885154 15 1 0 -4.777741 -1.821885 0.885543 16 1 0 -4.273179 0.648830 0.905660 17 1 0 -4.280736 0.667531 -0.857084 18 1 0 -0.313091 -0.631819 -0.881134 19 1 0 -0.299859 -0.644809 0.867057 20 8 0 2.283275 -0.369920 -1.149550 21 6 0 2.662837 -1.662245 -0.677069 22 6 0 3.111022 -1.398374 0.755422 23 8 0 2.292241 -0.298181 1.137493 24 1 0 4.173517 -1.133669 0.806279 25 1 0 2.914564 -2.223831 1.438890 26 1 0 3.456701 -2.053815 -1.315255 27 1 0 1.804796 -2.342430 -0.711285 28 1 0 0.587361 1.717406 0.876012 29 1 0 0.567664 1.729352 -0.873225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7301601 0.3284875 0.2979354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2429246647 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.57D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13687488. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 480. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1715 585. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1259. Iteration 1 A^-1*A deviation from orthogonality is 5.73D-15 for 1739 1667. Error on total polarization charges = 0.01575 SCF Done: E(RB3LYP) = -653.713427164 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0040 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17249 -19.14058 -19.13553 -19.12211 -10.30861 Alpha occ. eigenvalues -- -10.28196 -10.22865 -10.22368 -10.22237 -10.18398 Alpha occ. eigenvalues -- -10.17448 -10.16637 -10.16163 -1.11448 -1.09635 Alpha occ. eigenvalues -- -1.03075 -1.00249 -0.82249 -0.79009 -0.76057 Alpha occ. eigenvalues -- -0.71780 -0.68132 -0.64032 -0.62995 -0.58278 Alpha occ. eigenvalues -- -0.56912 -0.52706 -0.50823 -0.50404 -0.49846 Alpha occ. eigenvalues -- -0.48569 -0.47606 -0.45990 -0.44104 -0.43123 Alpha occ. eigenvalues -- -0.42309 -0.40992 -0.40273 -0.39882 -0.39507 Alpha occ. eigenvalues -- -0.37805 -0.36905 -0.36789 -0.35881 -0.35654 Alpha occ. eigenvalues -- -0.35060 -0.34750 -0.31374 -0.29218 -0.28143 Alpha occ. eigenvalues -- -0.26739 Alpha virt. eigenvalues -- -0.00362 0.00145 0.01225 0.01694 0.02451 Alpha virt. eigenvalues -- 0.02931 0.03197 0.04256 0.04501 0.04808 Alpha virt. eigenvalues -- 0.05069 0.05257 0.06604 0.06723 0.07499 Alpha virt. eigenvalues -- 0.07718 0.07974 0.08598 0.08949 0.09512 Alpha virt. eigenvalues -- 0.10090 0.10204 0.10919 0.11246 0.12649 Alpha virt. eigenvalues -- 0.13348 0.13545 0.14045 0.14422 0.14729 Alpha virt. eigenvalues -- 0.15475 0.15639 0.16076 0.16224 0.16663 Alpha virt. eigenvalues -- 0.17637 0.18207 0.18901 0.19212 0.19401 Alpha virt. eigenvalues -- 0.19595 0.20085 0.20351 0.20848 0.20959 Alpha virt. eigenvalues -- 0.21604 0.22505 0.23152 0.23625 0.24088 Alpha virt. eigenvalues -- 0.24133 0.24455 0.24880 0.25394 0.26332 Alpha virt. eigenvalues -- 0.26369 0.26924 0.27780 0.27976 0.28321 Alpha virt. eigenvalues -- 0.28785 0.29284 0.29917 0.30813 0.31308 Alpha virt. eigenvalues -- 0.31748 0.31934 0.32551 0.32943 0.33749 Alpha virt. eigenvalues -- 0.33825 0.34334 0.35128 0.36249 0.37334 Alpha virt. eigenvalues -- 0.37670 0.38704 0.39226 0.39644 0.40246 Alpha virt. eigenvalues -- 0.41332 0.43975 0.44861 0.45305 0.46096 Alpha virt. eigenvalues -- 0.46975 0.48947 0.49180 0.50320 0.50921 Alpha virt. eigenvalues -- 0.51222 0.51646 0.53507 0.53819 0.54431 Alpha virt. eigenvalues -- 0.54742 0.56127 0.56512 0.56938 0.59037 Alpha virt. eigenvalues -- 0.59594 0.60418 0.60939 0.61288 0.62155 Alpha virt. eigenvalues -- 0.62469 0.62825 0.63958 0.64988 0.65220 Alpha virt. eigenvalues -- 0.65816 0.66461 0.67091 0.67571 0.68584 Alpha virt. eigenvalues -- 0.69942 0.71021 0.72063 0.72419 0.73041 Alpha virt. eigenvalues -- 0.73465 0.73838 0.74552 0.76212 0.76993 Alpha virt. eigenvalues -- 0.78437 0.79723 0.80114 0.80777 0.81705 Alpha virt. eigenvalues -- 0.84214 0.85041 0.87813 0.90180 0.91179 Alpha virt. eigenvalues -- 0.92026 0.92369 0.92740 0.93432 0.95127 Alpha virt. eigenvalues -- 0.96952 0.98041 0.99449 1.01218 1.02509 Alpha virt. eigenvalues -- 1.03322 1.04083 1.06108 1.06739 1.08433 Alpha virt. eigenvalues -- 1.09368 1.10225 1.10483 1.10818 1.12931 Alpha virt. eigenvalues -- 1.14016 1.15306 1.15653 1.15942 1.17544 Alpha virt. eigenvalues -- 1.19518 1.19719 1.20593 1.21833 1.22716 Alpha virt. eigenvalues -- 1.23155 1.24257 1.24359 1.25364 1.27195 Alpha virt. eigenvalues -- 1.27875 1.29470 1.30072 1.30535 1.32355 Alpha virt. eigenvalues -- 1.33103 1.34030 1.36039 1.36808 1.39049 Alpha virt. eigenvalues -- 1.40488 1.40708 1.42542 1.45109 1.45653 Alpha virt. eigenvalues -- 1.46932 1.48598 1.49270 1.50996 1.52999 Alpha virt. eigenvalues -- 1.54085 1.56113 1.57777 1.59417 1.60460 Alpha virt. eigenvalues -- 1.62335 1.63230 1.70618 1.71125 1.72165 Alpha virt. eigenvalues -- 1.72835 1.74142 1.74846 1.76516 1.76958 Alpha virt. eigenvalues -- 1.78957 1.81126 1.81781 1.83044 1.84685 Alpha virt. eigenvalues -- 1.86170 1.86719 1.88876 1.90148 1.93821 Alpha virt. eigenvalues -- 1.95894 1.98246 2.00802 2.02220 2.07022 Alpha virt. eigenvalues -- 2.07626 2.09446 2.11495 2.13044 2.13892 Alpha virt. eigenvalues -- 2.15134 2.18379 2.20297 2.21194 2.21707 Alpha virt. eigenvalues -- 2.22944 2.23064 2.24371 2.25873 2.26142 Alpha virt. eigenvalues -- 2.27633 2.28865 2.29499 2.30712 2.31267 Alpha virt. eigenvalues -- 2.32011 2.33985 2.35115 2.35861 2.37897 Alpha virt. eigenvalues -- 2.39004 2.40014 2.40501 2.40944 2.43073 Alpha virt. eigenvalues -- 2.45303 2.46911 2.47448 2.48954 2.49480 Alpha virt. eigenvalues -- 2.51321 2.52573 2.55946 2.56454 2.58689 Alpha virt. eigenvalues -- 2.61443 2.66338 2.67803 2.69176 2.69776 Alpha virt. eigenvalues -- 2.71000 2.73432 2.76025 2.77042 2.79602 Alpha virt. eigenvalues -- 2.80992 2.81665 2.85786 2.87917 2.88977 Alpha virt. eigenvalues -- 2.91934 2.92423 2.94741 2.95992 2.97712 Alpha virt. eigenvalues -- 3.00694 3.10865 3.13249 3.18285 3.19161 Alpha virt. eigenvalues -- 3.21804 3.24121 3.25558 3.26714 3.28676 Alpha virt. eigenvalues -- 3.30632 3.31423 3.32447 3.33274 3.34956 Alpha virt. eigenvalues -- 3.36249 3.36802 3.37544 3.38991 3.40151 Alpha virt. eigenvalues -- 3.41259 3.41659 3.42676 3.46891 3.48424 Alpha virt. eigenvalues -- 3.49622 3.50396 3.50788 3.53675 3.54488 Alpha virt. eigenvalues -- 3.54910 3.56293 3.57012 3.58008 3.59384 Alpha virt. eigenvalues -- 3.60435 3.61745 3.64051 3.64426 3.65489 Alpha virt. eigenvalues -- 3.66292 3.67873 3.70139 3.73048 3.74184 Alpha virt. eigenvalues -- 3.76252 3.78008 3.81618 3.87637 3.92500 Alpha virt. eigenvalues -- 3.93133 3.97860 4.02095 4.03293 4.09502 Alpha virt. eigenvalues -- 4.14830 4.18647 4.20356 4.21930 4.23025 Alpha virt. eigenvalues -- 4.23458 4.24479 4.25021 4.28645 4.30799 Alpha virt. eigenvalues -- 4.32285 4.37001 4.49454 4.50335 4.52632 Alpha virt. eigenvalues -- 4.61482 5.01540 5.07861 5.17394 5.23089 Alpha virt. eigenvalues -- 5.31661 5.41604 5.43636 5.52071 5.54584 Alpha virt. eigenvalues -- 5.77517 5.81576 6.09471 6.78021 6.89359 Alpha virt. eigenvalues -- 6.94356 6.98394 7.00704 7.03300 7.08352 Alpha virt. eigenvalues -- 7.11403 7.12009 7.13242 7.15416 7.18746 Alpha virt. eigenvalues -- 7.21767 7.23915 7.25621 7.36356 7.45014 Alpha virt. eigenvalues -- 7.50324 7.51730 7.55053 23.83272 23.91955 Alpha virt. eigenvalues -- 23.92161 23.97397 24.00103 24.02011 24.07814 Alpha virt. eigenvalues -- 24.12825 24.17729 49.99921 50.01117 50.02846 Alpha virt. eigenvalues -- 50.10256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.852230 -1.564064 0.662551 -0.658464 -0.007548 0.010295 2 C -1.564064 8.523245 -1.300562 0.007529 0.066852 -0.060342 3 C 0.662551 -1.300562 7.868860 -1.059942 -0.126503 0.058448 4 C -0.658464 0.007529 -1.059942 7.060175 0.457374 0.361439 5 H -0.007548 0.066852 -0.126503 0.457374 0.544737 -0.023222 6 H 0.010295 -0.060342 0.058448 0.361439 -0.023222 0.529843 7 H -0.000522 0.005087 -0.044081 0.402203 -0.024461 -0.029605 8 C -2.086039 0.219156 -0.393712 0.142186 0.001730 -0.003701 9 O 0.175601 -0.100146 0.040425 0.004055 -0.000007 0.000002 10 O -0.001924 0.031142 0.000118 0.000240 -0.000001 -0.000001 11 C -0.119917 -0.046258 0.002901 0.005036 0.000010 -0.000031 12 C -0.114012 0.004054 0.000952 0.000772 0.000000 -0.000001 13 H 0.001839 0.000098 0.000001 0.000000 0.000000 -0.000000 14 H 0.000920 -0.000538 -0.000054 -0.000007 -0.000000 0.000000 15 H 0.000235 -0.000465 -0.000093 -0.000006 -0.000000 0.000000 16 H 0.003133 -0.001614 -0.000298 -0.000050 -0.000000 -0.000000 17 H 0.000564 -0.001843 -0.000363 -0.000051 -0.000000 -0.000000 18 H 0.462129 -0.087711 0.015349 -0.001360 0.000001 0.000036 19 H 0.478143 -0.072957 0.008905 -0.003492 0.000003 -0.000016 20 O 0.043948 -0.138936 0.371950 -0.111717 -0.006796 -0.001977 21 C -0.012573 0.143609 -0.272698 -0.037597 -0.010251 0.000221 22 C 0.149855 -0.183165 -0.128640 -0.101454 -0.000557 0.004079 23 O -0.091744 -0.135415 0.434369 -0.104305 -0.005272 0.009424 24 H -0.007015 0.017709 -0.023872 0.044856 0.000446 -0.000369 25 H 0.003474 0.010054 -0.004887 -0.012676 -0.000030 0.000051 26 H 0.008145 -0.023470 -0.015026 0.011856 0.000082 -0.000070 27 H -0.012602 0.057001 -0.010523 -0.022116 -0.000048 0.000032 28 H -0.064653 0.413842 -0.037047 -0.005823 -0.000051 0.000310 29 H -0.082732 0.479551 -0.079651 -0.008145 0.000067 0.000679 7 8 9 10 11 12 1 C -0.000522 -2.086039 0.175601 -0.001924 -0.119917 -0.114012 2 C 0.005087 0.219156 -0.100146 0.031142 -0.046258 0.004054 3 C -0.044081 -0.393712 0.040425 0.000118 0.002901 0.000952 4 C 0.402203 0.142186 0.004055 0.000240 0.005036 0.000772 5 H -0.024461 0.001730 -0.000007 -0.000001 0.000010 0.000000 6 H -0.029605 -0.003701 0.000002 -0.000001 -0.000031 -0.000001 7 H 0.542550 0.003045 -0.000017 0.000002 0.000030 0.000002 8 C 0.003045 7.379661 0.273592 0.074307 -0.098904 0.145600 9 O -0.000017 0.273592 8.251337 -0.066694 -0.061421 0.000664 10 O 0.000002 0.074307 -0.066694 8.386236 0.136334 -0.062898 11 C 0.000030 -0.098904 -0.061421 0.136334 5.164289 0.090513 12 C 0.000002 0.145600 0.000664 -0.062898 0.090513 5.265795 13 H 0.000000 0.003783 0.000456 0.010600 -0.050003 0.413412 14 H -0.000000 -0.004302 -0.000142 0.000033 -0.033027 0.415313 15 H 0.000000 -0.004089 -0.000150 -0.000017 -0.032775 0.415513 16 H -0.000000 -0.011888 0.000644 -0.037561 0.434953 -0.034267 17 H 0.000000 -0.010460 0.000599 -0.037661 0.434828 -0.032657 18 H -0.000018 -0.042921 -0.002014 0.004564 0.000549 -0.000298 19 H 0.000043 -0.064452 -0.001842 0.004272 0.000174 -0.000710 20 O 0.009699 -0.024378 0.000344 -0.000102 -0.001136 -0.000060 21 C 0.001170 0.003889 -0.000606 -0.001025 -0.000405 -0.000294 22 C 0.000318 0.001665 0.000010 0.000452 -0.001560 0.000272 23 O -0.006501 0.064086 -0.000208 0.000021 0.001019 0.000118 24 H 0.000590 0.004194 -0.000003 0.000001 0.000019 0.000002 25 H -0.000070 -0.002110 -0.000000 0.000001 -0.000002 -0.000007 26 H -0.000045 0.000866 0.000001 0.000003 0.000003 0.000002 27 H 0.000096 0.008142 -0.000029 0.000005 0.000130 0.000009 28 H 0.000607 0.023571 0.002596 0.000016 0.000590 -0.000072 29 H 0.000526 0.021352 0.002338 0.000034 0.000948 -0.000146 13 14 15 16 17 18 1 C 0.001839 0.000920 0.000235 0.003133 0.000564 0.462129 2 C 0.000098 -0.000538 -0.000465 -0.001614 -0.001843 -0.087711 3 C 0.000001 -0.000054 -0.000093 -0.000298 -0.000363 0.015349 4 C 0.000000 -0.000007 -0.000006 -0.000050 -0.000051 -0.001360 5 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000001 6 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000036 7 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000018 8 C 0.003783 -0.004302 -0.004089 -0.011888 -0.010460 -0.042921 9 O 0.000456 -0.000142 -0.000150 0.000644 0.000599 -0.002014 10 O 0.010600 0.000033 -0.000017 -0.037561 -0.037661 0.004564 11 C -0.050003 -0.033027 -0.032775 0.434953 0.434828 0.000549 12 C 0.413412 0.415313 0.415513 -0.034267 -0.032657 -0.000298 13 H 0.538116 -0.025550 -0.025545 -0.003194 -0.003190 0.000001 14 H -0.025550 0.552801 -0.032773 0.006786 -0.007464 -0.000040 15 H -0.025545 -0.032773 0.552905 -0.007453 0.006777 0.000015 16 H -0.003194 0.006786 -0.007453 0.561788 -0.044147 -0.000040 17 H -0.003190 -0.007464 0.006777 -0.044147 0.561828 0.000169 18 H 0.000001 -0.000040 0.000015 -0.000040 0.000169 0.528275 19 H 0.000001 0.000015 -0.000036 0.000174 -0.000046 -0.034510 20 O -0.000000 0.000001 -0.000000 -0.000001 0.000002 0.002842 21 C 0.000000 0.000011 0.000001 -0.000007 0.000025 -0.001243 22 C 0.000000 -0.000001 0.000005 0.000024 -0.000006 -0.000368 23 O -0.000000 0.000000 0.000001 0.000003 -0.000000 -0.000539 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000028 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000047 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000002 27 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000543 28 H -0.000000 -0.000000 0.000000 -0.000016 0.000017 0.006951 29 H -0.000000 0.000001 -0.000000 0.000016 -0.000016 -0.005578 19 20 21 22 23 24 1 C 0.478143 0.043948 -0.012573 0.149855 -0.091744 -0.007015 2 C -0.072957 -0.138936 0.143609 -0.183165 -0.135415 0.017709 3 C 0.008905 0.371950 -0.272698 -0.128640 0.434369 -0.023872 4 C -0.003492 -0.111717 -0.037597 -0.101454 -0.104305 0.044856 5 H 0.000003 -0.006796 -0.010251 -0.000557 -0.005272 0.000446 6 H -0.000016 -0.001977 0.000221 0.004079 0.009424 -0.000369 7 H 0.000043 0.009699 0.001170 0.000318 -0.006501 0.000590 8 C -0.064452 -0.024378 0.003889 0.001665 0.064086 0.004194 9 O -0.001842 0.000344 -0.000606 0.000010 -0.000208 -0.000003 10 O 0.004272 -0.000102 -0.001025 0.000452 0.000021 0.000001 11 C 0.000174 -0.001136 -0.000405 -0.001560 0.001019 0.000019 12 C -0.000710 -0.000060 -0.000294 0.000272 0.000118 0.000002 13 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000015 0.000001 0.000011 -0.000001 0.000000 -0.000000 15 H -0.000036 -0.000000 0.000001 0.000005 0.000001 -0.000000 16 H 0.000174 -0.000001 -0.000007 0.000024 0.000003 -0.000000 17 H -0.000046 0.000002 0.000025 -0.000006 -0.000000 0.000000 18 H -0.034510 0.002842 -0.001243 -0.000368 -0.000539 0.000028 19 H 0.528278 -0.001139 0.001129 -0.000272 0.001088 -0.000042 20 O -0.001139 8.213271 0.223533 -0.071276 -0.026533 -0.008692 21 C 0.001129 0.223533 5.136975 0.048402 -0.075369 -0.067391 22 C -0.000272 -0.071276 0.048402 5.257912 0.215903 0.430451 23 O 0.001088 -0.026533 -0.075369 0.215903 8.160507 -0.058842 24 H -0.000042 -0.008692 -0.067391 0.430451 -0.058842 0.589859 25 H 0.000225 0.009067 -0.023846 0.419243 -0.038221 -0.044759 26 H -0.000033 -0.037358 0.415867 -0.015179 0.009669 -0.007642 27 H 0.000035 -0.067227 0.451500 -0.067156 -0.007737 0.006083 28 H -0.005806 0.008685 -0.001894 0.005218 -0.003827 -0.000005 29 H 0.007073 -0.004939 0.003924 -0.000473 0.008330 0.000043 25 26 27 28 29 1 C 0.003474 0.008145 -0.012602 -0.064653 -0.082732 2 C 0.010054 -0.023470 0.057001 0.413842 0.479551 3 C -0.004887 -0.015026 -0.010523 -0.037047 -0.079651 4 C -0.012676 0.011856 -0.022116 -0.005823 -0.008145 5 H -0.000030 0.000082 -0.000048 -0.000051 0.000067 6 H 0.000051 -0.000070 0.000032 0.000310 0.000679 7 H -0.000070 -0.000045 0.000096 0.000607 0.000526 8 C -0.002110 0.000866 0.008142 0.023571 0.021352 9 O -0.000000 0.000001 -0.000029 0.002596 0.002338 10 O 0.000001 0.000003 0.000005 0.000016 0.000034 11 C -0.000002 0.000003 0.000130 0.000590 0.000948 12 C -0.000007 0.000002 0.000009 -0.000072 -0.000146 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 -0.000016 0.000016 17 H 0.000000 -0.000000 0.000000 0.000017 -0.000016 18 H -0.000047 0.000002 0.000543 0.006951 -0.005578 19 H 0.000225 -0.000033 0.000035 -0.005806 0.007073 20 O 0.009067 -0.037358 -0.067227 0.008685 -0.004939 21 C -0.023846 0.415867 0.451500 -0.001894 0.003924 22 C 0.419243 -0.015179 -0.067156 0.005218 -0.000473 23 O -0.038221 0.009669 -0.007737 -0.003827 0.008330 24 H -0.044759 -0.007642 0.006083 -0.000005 0.000043 25 H 0.559090 0.003604 -0.006385 -0.000024 0.000016 26 H 0.003604 0.577335 -0.050722 0.000051 -0.000028 27 H -0.006385 -0.050722 0.600900 -0.000072 0.000052 28 H -0.000024 0.000051 -0.000072 0.553140 -0.037592 29 H 0.000016 -0.000028 0.000052 -0.037592 0.553790 Mulliken charges: 1 1 C -0.029255 2 C -0.261444 3 C 0.033125 4 C -0.370516 5 H 0.133442 6 H 0.144473 7 H 0.139353 8 C 0.376128 9 O -0.519386 10 O -0.440497 11 C 0.173112 12 C -0.507569 13 H 0.139175 14 H 0.128017 15 H 0.127952 16 H 0.133014 17 H 0.133097 18 H 0.155231 19 H 0.155794 20 O -0.381076 21 C 0.074941 22 C 0.036298 23 O -0.350025 24 H 0.124351 25 H 0.128239 26 H 0.122088 27 H 0.120091 28 H 0.141289 29 H 0.140559 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281770 2 C 0.020404 3 C 0.033125 4 C 0.046752 8 C 0.376128 9 O -0.519386 10 O -0.440497 11 C 0.439223 12 C -0.112425 20 O -0.381076 21 C 0.317120 22 C 0.288889 23 O -0.350025 Electronic spatial extent (au): = 3761.8408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6892 Y= -3.3230 Z= 0.1644 Tot= 3.3977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2505 YY= -80.0751 ZZ= -82.4861 XY= 1.0246 XZ= 0.7506 YZ= -0.5175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6867 YY= -5.1379 ZZ= -7.5489 XY= 1.0246 XZ= 0.7506 YZ= -0.5175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.6232 YYY= -22.7754 ZZZ= 0.8891 XYY= 32.3528 XXY= -28.4288 XXZ= 2.7551 XZZ= -13.1579 YZZ= -0.8334 YYZ= 0.3672 XYZ= -0.8866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3493.5602 YYYY= -727.9511 ZZZZ= -267.8397 XXXY= -44.6111 XXXZ= 7.3881 YYYX= -6.8555 YYYZ= -1.9501 ZZZX= 0.7931 ZZZY= -2.5243 XXYY= -775.8842 XXZZ= -722.6739 YYZZ= -147.3034 XXYZ= -2.0639 YYXZ= 1.3589 ZZXY= -10.6231 N-N= 8.512429246647D+02 E-N=-3.231507184735D+03 KE= 6.511132524502D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000701885 -0.000284813 0.000369292 2 6 -0.000332948 0.000036573 -0.000429936 3 6 -0.000708605 -0.000090583 0.001339989 4 6 0.000322980 -0.000064181 -0.000084277 5 1 0.000107892 -0.000100529 -0.000212043 6 1 -0.000426555 -0.000083249 0.000140086 7 1 -0.000242148 0.000206033 0.000129792 8 6 0.008102476 0.000885671 -0.006717585 9 8 -0.005671134 -0.000297138 0.003092565 10 8 0.000073615 -0.000279595 0.005688201 11 6 -0.002641658 0.000005595 -0.002056102 12 6 -0.000079730 -0.000009309 -0.000045792 13 1 0.000245705 -0.000001385 0.000382955 14 1 -0.000216034 0.000258894 0.000065260 15 1 -0.000217598 -0.000256827 0.000060492 16 1 0.000503429 -0.000269379 -0.000569920 17 1 0.000518321 0.000276646 -0.000556897 18 1 -0.000287878 -0.000157641 -0.000263455 19 1 -0.000212168 0.000209718 -0.000161348 20 8 -0.002663829 0.000648944 0.001257638 21 6 0.003444676 -0.000997530 -0.002445952 22 6 0.004133542 0.000542550 -0.000219825 23 8 -0.002915681 -0.000177105 0.000459583 24 1 -0.000527463 0.000150396 -0.000472928 25 1 -0.000017695 0.000717442 0.000052126 26 1 -0.000198634 -0.000719574 -0.000036408 27 1 -0.000121324 -0.000103342 0.000623959 28 1 0.000331626 -0.000292969 0.000335535 29 1 0.000398706 0.000246689 0.000274994 ------------------------------------------------------------------- Cartesian Forces: Max 0.008102476 RMS 0.001727481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006451046 RMS 0.000868124 Search for a local minimum. Step number 1 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00412 0.00435 0.00461 0.00593 0.00623 Eigenvalues --- 0.00870 0.01035 0.01063 0.01391 0.02348 Eigenvalues --- 0.03499 0.04077 0.04676 0.04858 0.05012 Eigenvalues --- 0.05107 0.05317 0.05360 0.05656 0.05666 Eigenvalues --- 0.05672 0.05682 0.05729 0.05830 0.06038 Eigenvalues --- 0.07948 0.08540 0.09084 0.09567 0.10348 Eigenvalues --- 0.10986 0.11091 0.11281 0.11984 0.12341 Eigenvalues --- 0.12899 0.13603 0.14778 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19477 Eigenvalues --- 0.21921 0.21927 0.21930 0.22042 0.25000 Eigenvalues --- 0.25000 0.25000 0.28395 0.29727 0.29887 Eigenvalues --- 0.30073 0.31045 0.31266 0.34111 0.34188 Eigenvalues --- 0.34460 0.34492 0.34538 0.34591 0.34606 Eigenvalues --- 0.34638 0.34638 0.34658 0.34659 0.34668 Eigenvalues --- 0.34668 0.34702 0.34720 0.34866 0.36899 Eigenvalues --- 0.37735 0.38570 0.40600 0.41352 0.54940 Eigenvalues --- 1.01456 RFO step: Lambda=-3.02992228D-04 EMin= 4.12354693D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01621707 RMS(Int)= 0.00007740 Iteration 2 RMS(Cart)= 0.00018929 RMS(Int)= 0.00001692 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87817 0.00073 0.00000 0.00242 0.00242 2.88060 R2 2.85508 -0.00032 0.00000 -0.00103 -0.00103 2.85405 R3 2.06560 -0.00017 0.00000 -0.00050 -0.00050 2.06510 R4 2.06507 -0.00021 0.00000 -0.00061 -0.00061 2.06446 R5 2.88510 0.00038 0.00000 0.00127 0.00127 2.88637 R6 2.06343 0.00019 0.00000 0.00054 0.00054 2.06398 R7 2.06319 0.00010 0.00000 0.00027 0.00027 2.06346 R8 2.88190 -0.00002 0.00000 -0.00006 -0.00006 2.88184 R9 2.72284 0.00028 0.00000 0.00090 0.00090 2.72373 R10 2.69947 0.00019 0.00000 0.00054 0.00054 2.70001 R11 2.06133 0.00002 0.00000 0.00007 0.00007 2.06139 R12 2.06161 0.00014 0.00000 0.00041 0.00041 2.06202 R13 2.06217 0.00003 0.00000 0.00008 0.00008 2.06225 R14 2.28061 0.00645 0.00000 0.00636 0.00636 2.28697 R15 2.55186 -0.00302 0.00000 -0.00549 -0.00549 2.54637 R16 2.73544 0.00294 0.00000 0.00762 0.00762 2.74306 R17 2.85927 -0.00050 0.00000 -0.00160 -0.00160 2.85767 R18 2.06233 -0.00020 0.00000 -0.00059 -0.00059 2.06174 R19 2.06232 -0.00021 0.00000 -0.00059 -0.00059 2.06173 R20 2.06432 -0.00041 0.00000 -0.00118 -0.00118 2.06315 R21 2.06267 0.00008 0.00000 0.00024 0.00024 2.06291 R22 2.06267 0.00008 0.00000 0.00023 0.00023 2.06290 R23 2.69735 0.00368 0.00000 0.00889 0.00889 2.70624 R24 2.87991 -0.00083 0.00000 -0.00318 -0.00318 2.87673 R25 2.06217 -0.00058 0.00000 -0.00166 -0.00166 2.06051 R26 2.07014 -0.00061 0.00000 -0.00179 -0.00179 2.06835 R27 2.69033 0.00354 0.00000 0.00851 0.00851 2.69884 R28 2.07143 -0.00068 0.00000 -0.00200 -0.00200 2.06943 R29 2.05894 -0.00050 0.00000 -0.00142 -0.00142 2.05752 A1 1.97077 0.00155 0.00000 0.00763 0.00762 1.97839 A2 1.93394 -0.00014 0.00000 0.00072 0.00072 1.93467 A3 1.93708 -0.00024 0.00000 0.00045 0.00045 1.93753 A4 1.88131 -0.00078 0.00000 -0.00477 -0.00478 1.87653 A5 1.88179 -0.00063 0.00000 -0.00306 -0.00307 1.87872 A6 1.85398 0.00013 0.00000 -0.00174 -0.00175 1.85223 A7 1.98369 0.00033 0.00000 0.00092 0.00092 1.98461 A8 1.92089 0.00017 0.00000 0.00296 0.00296 1.92385 A9 1.91875 0.00012 0.00000 0.00174 0.00174 1.92049 A10 1.88877 -0.00040 0.00000 -0.00359 -0.00359 1.88519 A11 1.88889 -0.00042 0.00000 -0.00460 -0.00461 1.88429 A12 1.85828 0.00018 0.00000 0.00251 0.00249 1.86078 A13 1.95213 -0.00017 0.00000 0.00040 0.00040 1.95252 A14 1.93119 -0.00002 0.00000 -0.00111 -0.00111 1.93008 A15 1.89878 0.00016 0.00000 0.00069 0.00069 1.89947 A16 1.89605 0.00027 0.00000 0.00218 0.00218 1.89824 A17 1.93686 0.00012 0.00000 0.00099 0.00099 1.93785 A18 1.84612 -0.00038 0.00000 -0.00338 -0.00338 1.84274 A19 1.92651 -0.00033 0.00000 -0.00132 -0.00132 1.92519 A20 1.92105 0.00016 0.00000 0.00079 0.00079 1.92184 A21 1.92538 0.00019 0.00000 0.00060 0.00060 1.92598 A22 1.88963 0.00021 0.00000 0.00242 0.00242 1.89205 A23 1.89923 0.00011 0.00000 0.00107 0.00107 1.90030 A24 1.90139 -0.00034 0.00000 -0.00356 -0.00356 1.89783 A25 2.19585 0.00027 0.00000 0.00113 0.00101 2.19686 A26 1.93482 0.00014 0.00000 0.00061 0.00049 1.93531 A27 2.15251 -0.00041 0.00000 -0.00160 -0.00172 2.15079 A28 2.02814 0.00375 0.00000 0.01500 0.01500 2.04314 A29 1.87941 0.00056 0.00000 0.00160 0.00160 1.88101 A30 1.89551 -0.00005 0.00000 -0.00008 -0.00008 1.89544 A31 1.89558 -0.00007 0.00000 -0.00030 -0.00030 1.89528 A32 1.95577 -0.00056 0.00000 -0.00396 -0.00396 1.95181 A33 1.95573 -0.00056 0.00000 -0.00402 -0.00402 1.95172 A34 1.88035 0.00070 0.00000 0.00686 0.00685 1.88720 A35 1.91390 -0.00032 0.00000 -0.00304 -0.00304 1.91085 A36 1.93839 -0.00008 0.00000 0.00000 0.00000 1.93839 A37 1.93839 -0.00007 0.00000 0.00009 0.00009 1.93848 A38 1.88975 0.00009 0.00000 -0.00043 -0.00043 1.88932 A39 1.88975 0.00009 0.00000 -0.00038 -0.00038 1.88937 A40 1.89230 0.00030 0.00000 0.00380 0.00380 1.89610 A41 1.90549 0.00038 0.00000 0.00253 0.00252 1.90801 A42 1.80553 -0.00028 0.00000 -0.00177 -0.00177 1.80376 A43 1.90153 0.00045 0.00000 0.00298 0.00297 1.90451 A44 1.92148 -0.00006 0.00000 -0.00025 -0.00025 1.92123 A45 1.98002 -0.00048 0.00000 -0.00365 -0.00365 1.97637 A46 1.94681 0.00019 0.00000 0.00061 0.00061 1.94742 A47 1.90577 0.00017 0.00000 0.00201 0.00201 1.90778 A48 1.78946 -0.00031 0.00000 -0.00161 -0.00161 1.78785 A49 1.95032 0.00021 0.00000 0.00013 0.00013 1.95045 A50 1.98825 -0.00054 0.00000 -0.00364 -0.00364 1.98460 A51 1.93734 -0.00008 0.00000 -0.00073 -0.00074 1.93661 A52 1.88960 0.00050 0.00000 0.00358 0.00358 1.89318 A53 1.90564 0.00019 0.00000 0.00218 0.00217 1.90782 A54 1.87080 0.00051 0.00000 0.00309 0.00309 1.87389 D1 -3.13792 0.00007 0.00000 0.00315 0.00315 -3.13476 D2 1.02372 0.00023 0.00000 0.00497 0.00497 1.02869 D3 -1.01780 -0.00016 0.00000 -0.00088 -0.00088 -1.01868 D4 -1.02550 0.00005 0.00000 0.00283 0.00284 -1.02266 D5 3.13614 0.00021 0.00000 0.00465 0.00465 3.14080 D6 1.09462 -0.00018 0.00000 -0.00120 -0.00120 1.09342 D7 1.02996 -0.00003 0.00000 0.00141 0.00140 1.03137 D8 -1.09158 0.00013 0.00000 0.00322 0.00322 -1.08836 D9 -3.13310 -0.00026 0.00000 -0.00263 -0.00263 -3.13574 D10 -0.00171 -0.00014 0.00000 -0.01403 -0.01404 -0.01576 D11 3.13463 0.00016 0.00000 0.01371 0.01372 -3.13484 D12 -2.14377 -0.00043 0.00000 -0.01654 -0.01653 -2.16030 D13 0.99257 -0.00013 0.00000 0.01121 0.01122 1.00379 D14 2.14465 0.00013 0.00000 -0.01062 -0.01064 2.13401 D15 -1.00220 0.00042 0.00000 0.01712 0.01712 -0.98508 D16 3.09192 -0.00002 0.00000 -0.00297 -0.00297 3.08896 D17 0.97543 -0.00024 0.00000 -0.00525 -0.00525 0.97017 D18 -1.04552 0.00014 0.00000 -0.00096 -0.00096 -1.04648 D19 -1.05193 0.00013 0.00000 -0.00117 -0.00117 -1.05310 D20 3.11476 -0.00009 0.00000 -0.00346 -0.00346 3.11130 D21 1.09381 0.00029 0.00000 0.00083 0.00083 1.09465 D22 0.95524 -0.00008 0.00000 -0.00246 -0.00246 0.95278 D23 -1.16125 -0.00030 0.00000 -0.00475 -0.00475 -1.16600 D24 3.10098 0.00008 0.00000 -0.00046 -0.00045 3.10053 D25 3.08296 0.00001 0.00000 0.00135 0.00135 3.08431 D26 -1.11536 0.00017 0.00000 0.00402 0.00402 -1.11134 D27 0.98339 -0.00004 0.00000 0.00048 0.00048 0.98387 D28 -1.06354 0.00007 0.00000 0.00172 0.00172 -1.06182 D29 1.02133 0.00022 0.00000 0.00439 0.00439 1.02572 D30 3.12008 0.00002 0.00000 0.00085 0.00085 3.12093 D31 0.95899 -0.00017 0.00000 -0.00052 -0.00052 0.95847 D32 3.04386 -0.00001 0.00000 0.00215 0.00215 3.04601 D33 -1.14058 -0.00021 0.00000 -0.00139 -0.00139 -1.14197 D34 -2.12241 -0.00002 0.00000 0.00599 0.00598 -2.11643 D35 2.01145 0.00002 0.00000 0.00474 0.00474 2.01619 D36 -0.06891 -0.00005 0.00000 0.00430 0.00430 -0.06461 D37 2.50889 -0.00023 0.00000 -0.00519 -0.00519 2.50370 D38 -1.61941 -0.00025 0.00000 -0.00356 -0.00356 -1.62296 D39 0.43379 -0.00009 0.00000 -0.00241 -0.00241 0.43139 D40 -3.13988 -0.00015 0.00000 -0.01359 -0.01357 3.12974 D41 -0.00338 0.00014 0.00000 0.01335 0.01333 0.00995 D42 -3.14147 -0.00001 0.00000 -0.00069 -0.00069 3.14103 D43 -1.02006 -0.00039 0.00000 -0.00456 -0.00456 -1.02462 D44 1.02031 0.00038 0.00000 0.00339 0.00339 1.02370 D45 3.14155 0.00001 0.00000 0.00013 0.00013 -3.14150 D46 -1.05371 -0.00013 0.00000 -0.00236 -0.00236 -1.05607 D47 1.05362 0.00014 0.00000 0.00252 0.00252 1.05614 D48 1.05811 0.00005 0.00000 0.00155 0.00155 1.05966 D49 -3.13714 -0.00009 0.00000 -0.00094 -0.00094 -3.13809 D50 -1.02982 0.00018 0.00000 0.00394 0.00394 -1.02588 D51 -1.05814 -0.00005 0.00000 -0.00160 -0.00160 -1.05974 D52 1.02979 -0.00019 0.00000 -0.00409 -0.00409 1.02570 D53 3.13712 0.00008 0.00000 0.00079 0.00079 3.13790 D54 -0.29058 -0.00031 0.00000 -0.00531 -0.00531 -0.29589 D55 -2.40199 0.00018 0.00000 -0.00154 -0.00154 -2.40354 D56 1.79175 -0.00027 0.00000 -0.00569 -0.00569 1.78605 D57 0.54020 -0.00022 0.00000 0.00205 0.00204 0.54224 D58 -1.53570 -0.00006 0.00000 0.00378 0.00378 -1.53192 D59 2.57753 -0.00007 0.00000 0.00361 0.00361 2.58114 D60 2.59764 -0.00009 0.00000 0.00270 0.00270 2.60034 D61 0.52174 0.00007 0.00000 0.00444 0.00444 0.52618 D62 -1.64821 0.00006 0.00000 0.00426 0.00427 -1.64394 D63 -1.52461 -0.00008 0.00000 0.00306 0.00306 -1.52155 D64 2.68267 0.00008 0.00000 0.00480 0.00480 2.68747 D65 0.51272 0.00007 0.00000 0.00463 0.00463 0.51735 D66 -0.60154 -0.00035 0.00000 -0.00186 -0.00187 -0.60340 D67 1.48345 -0.00032 0.00000 -0.00297 -0.00297 1.48048 D68 -2.70834 0.00019 0.00000 0.00152 0.00152 -2.70682 Item Value Threshold Converged? Maximum Force 0.006451 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.051163 0.001800 NO RMS Displacement 0.016247 0.001200 NO Predicted change in Energy=-1.519770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013179 0.011868 0.012906 2 6 0 -0.004290 0.002910 1.537200 3 6 0 1.397749 -0.001365 2.143189 4 6 0 1.358537 0.064170 3.666278 5 1 0 2.368356 0.001230 4.074005 6 1 0 0.914399 1.006832 3.989987 7 1 0 0.764235 -0.759025 4.066381 8 6 0 -1.403177 0.025514 -0.577615 9 8 0 -2.439372 0.014020 0.047508 10 8 0 -1.353070 0.024506 -1.924161 11 6 0 -2.620243 0.021562 -2.632188 12 6 0 -2.320821 0.021716 -4.114465 13 1 0 -3.257588 0.019617 -4.675199 14 1 0 -1.753458 0.909556 -4.399999 15 1 0 -1.749723 -0.863878 -4.399513 16 1 0 -3.184371 -0.862849 -2.332332 17 1 0 -3.187933 0.903899 -2.332965 18 1 0 0.517160 0.885523 -0.373989 19 1 0 0.507908 -0.861073 -0.386999 20 8 0 2.166051 1.114313 1.650819 21 6 0 3.343674 0.627178 0.997547 22 6 0 3.455635 -0.806206 1.497820 23 8 0 2.089088 -1.169769 1.697872 24 1 0 4.018202 -0.866028 2.435464 25 1 0 3.891914 -1.490443 0.771910 26 1 0 4.192864 1.249456 1.281376 27 1 0 3.213950 0.665489 -0.088586 28 1 0 -0.537263 -0.873316 1.912821 29 1 0 -0.533722 0.878031 1.919551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524346 0.000000 3 C 2.555190 1.527401 0.000000 4 C 3.902751 2.528641 1.525002 0.000000 5 H 4.707902 3.473446 2.161049 1.090842 0.000000 6 H 4.203276 2.804998 2.158877 1.091173 1.769826 7 H 4.198726 2.750987 2.161957 1.091296 1.775176 8 C 1.510297 2.535713 3.904957 5.063515 5.988540 9 O 2.426441 2.854633 4.372141 5.246153 6.271131 10 O 2.355356 3.714929 4.910297 6.213485 7.058863 11 C 3.713947 4.922129 6.240914 7.450046 8.358202 12 C 4.728689 6.108026 7.279185 8.606941 9.436092 13 H 5.701279 7.012712 8.256090 9.533668 10.401930 14 H 4.827852 6.255552 7.319371 8.687003 9.466950 15 H 4.822028 6.248392 7.311460 8.693649 9.460839 16 H 4.040016 5.082886 6.462837 7.581602 8.521769 17 H 4.046962 5.091713 6.471780 7.574065 8.528565 18 H 1.092804 2.168769 2.810373 4.207885 4.898321 19 H 1.092465 2.170565 2.816517 4.243666 4.909724 20 O 2.940610 2.441005 1.441337 2.411836 2.674268 21 C 3.551983 3.448158 2.343968 3.373407 3.287499 22 C 3.860944 3.553491 2.301992 3.139679 2.910473 23 O 2.941921 2.404833 1.428785 2.435350 2.663688 24 H 4.784508 4.212169 2.774858 3.074734 2.481722 25 H 4.252384 4.242190 3.212260 4.148757 3.930667 26 H 4.564146 4.385820 3.181185 3.889225 3.561695 27 H 3.294219 3.665959 2.953658 4.231211 4.299236 28 H 2.160530 1.092210 2.134863 2.747280 3.725341 29 H 2.157892 1.091938 2.133994 2.700753 3.719207 6 7 8 9 10 6 H 0.000000 7 H 1.773875 0.000000 8 C 5.215087 5.184580 0.000000 9 O 5.270351 5.197310 1.210211 0.000000 10 O 6.409644 6.401836 1.347479 2.251143 0.000000 11 C 7.570843 7.545517 2.387998 2.685804 1.451563 12 C 8.781756 8.778004 3.653956 4.163668 2.394573 13 H 9.667757 9.653837 4.497674 4.793065 3.345956 14 H 8.804476 8.989023 3.938889 4.588331 2.659586 15 H 8.998934 8.831893 3.939291 4.585010 2.659684 16 H 7.763204 7.519693 2.653464 2.643399 2.075491 17 H 7.537868 7.703024 2.652955 2.649317 2.075373 18 H 4.383698 4.741568 2.113948 3.110990 2.577236 19 H 4.776224 4.461918 2.115329 3.105003 2.571061 20 O 2.655164 3.362949 4.346354 4.999117 5.133457 21 C 3.873011 4.241793 5.037433 5.892551 5.564081 22 C 3.994482 3.720667 5.348575 6.125952 5.960175 23 O 3.372132 2.744773 4.336180 4.963065 5.137497 24 H 3.944330 3.641379 6.266167 6.940971 6.974952 25 H 5.045592 4.601183 5.670744 6.547774 6.088820 26 H 4.259551 4.852396 6.022421 6.858228 6.521760 27 H 4.694594 5.029323 4.686852 5.692362 4.963655 28 H 3.155455 2.518884 2.785673 2.807985 4.024184 29 H 2.529891 2.995583 2.778233 2.807590 4.021687 11 12 13 14 15 11 C 0.000000 12 C 1.512216 0.000000 13 H 2.140118 1.091769 0.000000 14 H 2.159862 1.091645 1.769218 0.000000 15 H 2.159917 1.091641 1.769244 1.773437 0.000000 16 H 1.091026 2.168911 2.504623 3.076390 2.516238 17 H 1.091021 2.168841 2.504569 2.516024 3.076378 18 H 3.960958 4.774040 5.787825 4.622233 4.940040 19 H 3.950347 4.761829 5.774360 4.934883 4.604038 20 O 6.515126 7.386764 8.404328 7.212273 7.473489 21 C 7.007856 7.654133 8.725012 7.429266 7.569292 22 C 7.393136 8.096335 9.157266 8.053742 7.866232 23 O 6.507418 7.392577 8.403429 7.501519 7.211667 24 H 8.398682 9.158213 10.211906 9.120763 8.943482 25 H 7.502148 8.047444 9.114091 8.023644 7.678819 26 H 7.952492 8.546960 9.617823 8.231179 8.488404 27 H 6.397058 6.874288 7.958327 6.582021 6.749896 28 H 5.079047 6.349042 7.183280 6.671541 6.427729 29 H 5.079906 6.351090 7.186588 6.436262 6.666594 16 17 18 19 20 16 H 0.000000 17 H 1.766752 0.000000 18 H 4.537977 4.191138 0.000000 19 H 4.173397 4.534440 1.746669 0.000000 20 O 6.957131 6.676822 2.621266 3.286988 0.000000 21 C 7.478211 7.336946 3.152306 3.489044 1.432082 22 C 7.665700 7.857250 3.873017 3.499236 2.318368 23 O 6.644254 6.956630 3.314784 2.634789 2.285863 24 H 8.637647 8.820371 4.818533 4.504275 2.822743 25 H 7.752677 8.093043 4.283371 3.631897 3.245895 26 H 8.481999 8.225511 4.047651 4.562533 2.064636 27 H 6.950447 6.788091 2.720762 3.121235 2.079679 28 H 5.002860 5.311426 3.071616 2.526204 3.365593 29 H 5.304254 5.012924 2.522843 3.070773 2.723384 21 22 23 24 25 21 C 0.000000 22 C 1.522301 0.000000 23 O 2.300752 1.428163 0.000000 24 H 2.179967 1.095096 2.087530 0.000000 25 H 2.199044 1.088790 2.051931 1.781363 0.000000 26 H 1.090373 2.194562 3.232954 2.416133 2.803065 27 H 1.094523 2.177380 2.797306 3.059934 2.418290 28 H 4.260385 4.014967 2.651755 4.585353 4.615206 29 H 3.993397 4.350802 3.334930 4.901828 5.149077 26 27 28 29 26 H 0.000000 27 H 1.782158 0.000000 28 H 5.222928 4.521631 0.000000 29 H 4.783914 4.257092 1.751363 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -0.398550 0.026396 -0.010919 2 6 0 0.694926 1.088410 -0.002795 3 6 0 2.109804 0.513293 -0.020597 4 6 0 3.167872 1.609567 -0.086209 5 1 0 4.167114 1.174551 -0.039163 6 1 0 3.076889 2.163351 -1.021999 7 1 0 3.045949 2.304969 0.745944 8 6 0 -1.794061 0.603871 -0.002682 9 8 0 -2.074312 1.780869 0.024636 10 8 0 -2.719306 -0.375731 -0.001839 11 6 0 -4.112355 0.031608 0.021129 12 6 0 -4.959683 -1.220915 0.016996 13 1 0 -6.016123 -0.945944 0.033915 14 1 0 -4.775654 -1.816102 -0.879428 15 1 0 -4.752784 -1.837524 0.893733 16 1 0 -4.283940 0.634565 0.914068 17 1 0 -4.306718 0.655688 -0.852411 18 1 0 -0.312602 -0.613589 -0.892538 19 1 0 -0.308763 -0.634921 0.853996 20 8 0 2.284587 -0.367718 -1.147861 21 6 0 2.649479 -1.670674 -0.678796 22 6 0 3.100837 -1.415288 0.752446 23 8 0 2.289842 -0.304449 1.137120 24 1 0 4.164527 -1.159877 0.803086 25 1 0 2.896557 -2.242606 1.430147 26 1 0 3.440086 -2.070607 -1.314332 27 1 0 1.783487 -2.339073 -0.714590 28 1 0 0.599121 1.722345 0.881439 29 1 0 0.586746 1.743398 -0.869753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7148854 0.3287345 0.2976301 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 850.4864920154 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.61D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379806/Gau-543561.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000996 0.000027 0.000446 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13790208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1964 411. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 7.20D-15 for 1699 1673. Error on total polarization charges = 0.01574 SCF Done: E(RB3LYP) = -653.713561443 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000420224 0.000939162 0.000533733 2 6 -0.000352902 0.000082216 -0.000496876 3 6 0.001005105 -0.000046649 -0.000365073 4 6 0.000181974 0.000082347 -0.000201911 5 1 -0.000022491 -0.000027018 -0.000093785 6 1 -0.000105861 -0.000034603 0.000036205 7 1 -0.000075287 0.000030005 -0.000001775 8 6 0.002215984 -0.003227325 -0.003942170 9 8 -0.001956351 0.001159015 0.001302836 10 8 0.000407632 0.000898217 0.002598548 11 6 -0.001401200 0.000076313 -0.000229299 12 6 0.000630465 0.000019272 0.000036586 13 1 -0.000103432 -0.000007134 0.000114932 14 1 -0.000089791 -0.000012002 -0.000031639 15 1 -0.000088710 0.000005419 -0.000027498 16 1 0.000396761 -0.000068195 0.000130692 17 1 0.000348712 0.000048640 0.000085134 18 1 0.000238512 0.000034675 0.000067208 19 1 -0.000182280 -0.000014123 -0.000110241 20 8 -0.000700657 0.001052687 0.000678554 21 6 0.000967911 -0.000949880 -0.000770353 22 6 0.001218119 0.000831105 0.000026289 23 8 -0.000986900 -0.000941467 0.000266461 24 1 -0.000358597 -0.000040998 -0.000025952 25 1 -0.000325972 -0.000056613 -0.000005341 26 1 -0.000277693 0.000099843 0.000172811 27 1 -0.000285641 0.000065372 0.000260388 28 1 0.000058520 -0.000042094 -0.000034357 29 1 0.000064294 0.000043815 0.000025892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003942170 RMS 0.000833514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002655212 RMS 0.000356589 Search for a local minimum. Step number 2 out of a maximum of 161 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 1 2 DE= -1.34D-04 DEPred=-1.52D-04 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 5.0454D-01 1.6706D-01 Trust test= 8.84D-01 RLast= 5.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00413 0.00435 0.00460 0.00593 0.00623 Eigenvalues --- 0.00857 0.01063 0.01367 0.01520 0.02348 Eigenvalues --- 0.03503 0.04038 0.04682 0.04830 0.05033 Eigenvalues --- 0.05093 0.05271 0.05372 0.05444 0.05671 Eigenvalues --- 0.05676 0.05690 0.05730 0.05855 0.06042 Eigenvalues --- 0.08034 0.08481 0.09225 0.09660 0.10417 Eigenvalues --- 0.10964 0.11127 0.11453 0.11976 0.12343 Eigenvalues --- 0.12996 0.13602 0.14760 0.15820 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16026 0.19722 Eigenvalues --- 0.21499 0.21938 0.21969 0.22051 0.24852 Eigenvalues --- 0.24997 0.25424 0.28400 0.29644 0.29883 Eigenvalues --- 0.30497 0.30917 0.31260 0.33051 0.34149 Eigenvalues --- 0.34429 0.34481 0.34510 0.34563 0.34597 Eigenvalues --- 0.34608 0.34638 0.34643 0.34659 0.34668 Eigenvalues --- 0.34673 0.34701 0.34723 0.34822 0.35503 Eigenvalues --- 0.37204 0.37849 0.39514 0.40754 0.53950 Eigenvalues --- 0.94371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.45491542D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.10414 0.89586 Iteration 1 RMS(Cart)= 0.03082698 RMS(Int)= 0.00029862 Iteration 2 RMS(Cart)= 0.00085438 RMS(Int)= 0.00011373 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88060 -0.00051 -0.00217 0.00259 0.00042 2.88102 R2 2.85405 -0.00037 0.00092 -0.00281 -0.00189 2.85216 R3 2.06510 0.00012 0.00045 -0.00053 -0.00009 2.06501 R4 2.06446 -0.00004 0.00055 -0.00114 -0.00059 2.06387 R5 2.88637 0.00020 -0.00114 0.00275 0.00162 2.88799 R6 2.06398 -0.00000 -0.00049 0.00091 0.00042 2.06440 R7 2.06346 0.00001 -0.00025 0.00050 0.00025 2.06372 R8 2.88184 -0.00026 0.00005 -0.00087 -0.00082 2.88102 R9 2.72373 0.00014 -0.00080 0.00156 0.00075 2.72449 R10 2.70001 0.00009 -0.00049 0.00092 0.00043 2.70044 R11 2.06139 -0.00006 -0.00006 -0.00003 -0.00009 2.06130 R12 2.06202 0.00002 -0.00036 0.00075 0.00039 2.06241 R13 2.06225 0.00002 -0.00007 0.00019 0.00012 2.06237 R14 2.28697 0.00234 -0.00569 0.01290 0.00720 2.29417 R15 2.54637 -0.00266 0.00492 -0.01370 -0.00878 2.53758 R16 2.74306 0.00022 -0.00683 0.01348 0.00665 2.74971 R17 2.85767 -0.00001 0.00143 -0.00275 -0.00132 2.85636 R18 2.06174 -0.00012 0.00053 -0.00131 -0.00078 2.06096 R19 2.06173 -0.00012 0.00053 -0.00132 -0.00079 2.06094 R20 2.06315 0.00003 0.00105 -0.00193 -0.00087 2.06227 R21 2.06291 -0.00004 -0.00022 0.00029 0.00008 2.06299 R22 2.06290 -0.00004 -0.00021 0.00028 0.00007 2.06298 R23 2.70624 0.00065 -0.00796 0.01658 0.00862 2.71486 R24 2.87673 -0.00025 0.00285 -0.00575 -0.00290 2.87383 R25 2.06051 -0.00011 0.00149 -0.00312 -0.00163 2.05887 R26 2.06835 -0.00022 0.00160 -0.00364 -0.00204 2.06631 R27 2.69884 0.00062 -0.00763 0.01594 0.00831 2.70715 R28 2.06943 -0.00020 0.00179 -0.00393 -0.00214 2.06729 R29 2.05752 -0.00009 0.00127 -0.00266 -0.00139 2.05613 A1 1.97839 0.00008 -0.00683 0.01332 0.00649 1.98489 A2 1.93467 -0.00018 -0.00065 0.00055 -0.00010 1.93456 A3 1.93753 0.00014 -0.00041 0.00131 0.00091 1.93844 A4 1.87653 0.00018 0.00428 -0.00619 -0.00191 1.87462 A5 1.87872 -0.00023 0.00275 -0.00728 -0.00452 1.87420 A6 1.85223 0.00000 0.00157 -0.00315 -0.00158 1.85065 A7 1.98461 -0.00007 -0.00083 0.00111 0.00028 1.98489 A8 1.92385 -0.00001 -0.00266 0.00474 0.00209 1.92594 A9 1.92049 0.00007 -0.00156 0.00354 0.00198 1.92247 A10 1.88519 0.00002 0.00321 -0.00628 -0.00306 1.88212 A11 1.88429 -0.00003 0.00413 -0.00812 -0.00399 1.88030 A12 1.86078 0.00003 -0.00223 0.00491 0.00268 1.86345 A13 1.95252 0.00011 -0.00036 -0.00013 -0.00049 1.95204 A14 1.93008 -0.00004 0.00099 -0.00174 -0.00075 1.92933 A15 1.89947 -0.00017 -0.00062 0.00070 0.00008 1.89955 A16 1.89824 -0.00020 -0.00196 0.00275 0.00079 1.89902 A17 1.93785 -0.00009 -0.00089 0.00098 0.00009 1.93794 A18 1.84274 0.00041 0.00303 -0.00272 0.00031 1.84304 A19 1.92519 -0.00010 0.00118 -0.00262 -0.00144 1.92375 A20 1.92184 0.00006 -0.00071 0.00171 0.00100 1.92284 A21 1.92598 -0.00002 -0.00054 0.00074 0.00020 1.92618 A22 1.89205 0.00006 -0.00217 0.00482 0.00265 1.89470 A23 1.90030 0.00006 -0.00096 0.00216 0.00120 1.90150 A24 1.89783 -0.00007 0.00319 -0.00679 -0.00360 1.89423 A25 2.19686 -0.00014 -0.00091 0.00163 -0.00009 2.19677 A26 1.93531 0.00010 -0.00044 0.00167 0.00042 1.93573 A27 2.15079 0.00006 0.00154 -0.00222 -0.00148 2.14931 A28 2.04314 -0.00059 -0.01344 0.02340 0.00996 2.05310 A29 1.88101 -0.00011 -0.00143 0.00152 0.00008 1.88109 A30 1.89544 -0.00018 0.00007 -0.00259 -0.00252 1.89291 A31 1.89528 -0.00011 0.00027 -0.00223 -0.00196 1.89331 A32 1.95181 0.00016 0.00355 -0.00534 -0.00179 1.95002 A33 1.95172 0.00011 0.00360 -0.00560 -0.00200 1.94971 A34 1.88720 0.00011 -0.00614 0.01415 0.00801 1.89521 A35 1.91085 -0.00026 0.00273 -0.00703 -0.00430 1.90655 A36 1.93839 0.00009 -0.00000 0.00071 0.00070 1.93910 A37 1.93848 0.00008 -0.00008 0.00081 0.00073 1.93920 A38 1.88932 0.00004 0.00038 -0.00085 -0.00047 1.88886 A39 1.88937 0.00004 0.00034 -0.00081 -0.00046 1.88891 A40 1.89610 0.00000 -0.00340 0.00718 0.00378 1.89987 A41 1.90801 -0.00036 -0.00226 0.00180 -0.00047 1.90755 A42 1.80376 0.00011 0.00159 -0.00277 -0.00120 1.80256 A43 1.90451 -0.00025 -0.00266 0.00242 -0.00024 1.90427 A44 1.92123 -0.00016 0.00022 -0.00234 -0.00211 1.91912 A45 1.97637 0.00007 0.00327 -0.00535 -0.00207 1.97429 A46 1.94742 0.00012 -0.00055 0.00249 0.00194 1.94936 A47 1.90778 0.00008 -0.00180 0.00507 0.00327 1.91105 A48 1.78785 0.00015 0.00144 -0.00224 -0.00080 1.78705 A49 1.95045 0.00007 -0.00011 0.00140 0.00129 1.95174 A50 1.98460 0.00007 0.00326 -0.00548 -0.00221 1.98239 A51 1.93661 -0.00015 0.00066 -0.00307 -0.00240 1.93421 A52 1.89318 -0.00025 -0.00320 0.00353 0.00032 1.89350 A53 1.90782 0.00009 -0.00195 0.00530 0.00336 1.91118 A54 1.87389 -0.00034 -0.00277 0.00294 0.00017 1.87405 D1 -3.13476 -0.00009 -0.00283 0.00478 0.00196 -3.13281 D2 1.02869 -0.00006 -0.00445 0.00865 0.00419 1.03289 D3 -1.01868 -0.00013 0.00079 -0.00234 -0.00155 -1.02023 D4 -1.02266 0.00007 -0.00254 0.00653 0.00399 -1.01867 D5 3.14080 0.00010 -0.00417 0.01040 0.00623 -3.13616 D6 1.09342 0.00003 0.00108 -0.00059 0.00048 1.09390 D7 1.03137 0.00005 -0.00126 0.00380 0.00254 1.03391 D8 -1.08836 0.00008 -0.00289 0.00766 0.00477 -1.08358 D9 -3.13574 0.00001 0.00236 -0.00333 -0.00097 -3.13670 D10 -0.01576 0.00052 0.01258 0.02287 0.03545 0.01970 D11 -3.13484 -0.00065 -0.01229 -0.02992 -0.04221 3.10613 D12 -2.16030 0.00056 0.01481 0.01789 0.03270 -2.12761 D13 1.00379 -0.00060 -0.01005 -0.03490 -0.04496 0.95883 D14 2.13401 0.00058 0.00953 0.02810 0.03763 2.17164 D15 -0.98508 -0.00058 -0.01534 -0.02469 -0.04003 -1.02511 D16 3.08896 0.00002 0.00266 -0.00256 0.00009 3.08905 D17 0.97017 0.00023 0.00471 -0.00476 -0.00006 0.97012 D18 -1.04648 -0.00015 0.00086 -0.00092 -0.00006 -1.04654 D19 -1.05310 -0.00003 0.00105 -0.00034 0.00071 -1.05239 D20 3.11130 0.00018 0.00310 -0.00254 0.00056 3.11187 D21 1.09465 -0.00019 -0.00075 0.00131 0.00056 1.09521 D22 0.95278 -0.00001 0.00220 -0.00193 0.00027 0.95305 D23 -1.16600 0.00021 0.00425 -0.00413 0.00012 -1.16588 D24 3.10053 -0.00017 0.00040 -0.00029 0.00012 3.10065 D25 3.08431 -0.00005 -0.00121 0.00203 0.00082 3.08513 D26 -1.11134 0.00001 -0.00360 0.00743 0.00384 -1.10750 D27 0.98387 -0.00005 -0.00043 0.00056 0.00013 0.98400 D28 -1.06182 -0.00017 -0.00154 0.00165 0.00011 -1.06171 D29 1.02572 -0.00011 -0.00393 0.00705 0.00312 1.02883 D30 3.12093 -0.00017 -0.00076 0.00017 -0.00059 3.12034 D31 0.95847 0.00016 0.00047 0.00053 0.00100 0.95947 D32 3.04601 0.00022 -0.00192 0.00593 0.00401 3.05001 D33 -1.14197 0.00016 0.00125 -0.00095 0.00030 -1.14167 D34 -2.11643 -0.00003 -0.00536 0.01199 0.00663 -2.10980 D35 2.01619 0.00000 -0.00425 0.01144 0.00719 2.02338 D36 -0.06461 -0.00001 -0.00385 0.01038 0.00652 -0.05809 D37 2.50370 0.00002 0.00465 -0.00895 -0.00430 2.49940 D38 -1.62296 -0.00002 0.00319 -0.00798 -0.00480 -1.62776 D39 0.43139 -0.00007 0.00216 -0.00579 -0.00364 0.42775 D40 3.12974 0.00059 0.01215 0.02638 0.03848 -3.11497 D41 0.00995 -0.00054 -0.01194 -0.02482 -0.03671 -0.02676 D42 3.14103 -0.00002 0.00062 -0.00203 -0.00141 3.13962 D43 -1.02462 0.00001 0.00409 -0.00907 -0.00498 -1.02960 D44 1.02370 -0.00002 -0.00303 0.00512 0.00208 1.02578 D45 -3.14150 -0.00002 -0.00012 -0.00030 -0.00041 3.14127 D46 -1.05607 -0.00008 0.00212 -0.00543 -0.00331 -1.05938 D47 1.05614 0.00004 -0.00225 0.00472 0.00247 1.05860 D48 1.05966 0.00018 -0.00139 0.00508 0.00369 1.06336 D49 -3.13809 0.00012 0.00084 -0.00005 0.00079 -3.13729 D50 -1.02588 0.00024 -0.00353 0.01010 0.00657 -1.01931 D51 -1.05974 -0.00016 0.00143 -0.00539 -0.00395 -1.06369 D52 1.02570 -0.00022 0.00367 -0.01052 -0.00685 1.01885 D53 3.13790 -0.00010 -0.00070 -0.00037 -0.00107 3.13683 D54 -0.29589 -0.00009 0.00476 -0.01278 -0.00802 -0.30391 D55 -2.40354 -0.00011 0.00138 -0.00622 -0.00484 -2.40838 D56 1.78605 0.00004 0.00510 -0.01252 -0.00742 1.77864 D57 0.54224 0.00012 -0.00183 0.00667 0.00484 0.54709 D58 -1.53192 0.00018 -0.00339 0.01091 0.00752 -1.52440 D59 2.58114 -0.00006 -0.00323 0.00694 0.00371 2.58485 D60 2.60034 -0.00008 -0.00242 0.00522 0.00281 2.60315 D61 0.52618 -0.00002 -0.00397 0.00946 0.00549 0.53166 D62 -1.64394 -0.00026 -0.00382 0.00549 0.00167 -1.64227 D63 -1.52155 0.00018 -0.00274 0.00983 0.00709 -1.51447 D64 2.68747 0.00024 -0.00430 0.01406 0.00977 2.69723 D65 0.51735 0.00000 -0.00415 0.01010 0.00595 0.52330 D66 -0.60340 0.00001 0.00167 -0.00347 -0.00180 -0.60521 D67 1.48048 0.00010 0.00266 -0.00453 -0.00187 1.47861 D68 -2.70682 -0.00003 -0.00137 0.00238 0.00101 -2.70581 Item Value Threshold Converged? Maximum Force 0.002655 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.120645 0.001800 NO RMS Displacement 0.030934 0.001200 NO Predicted change in Energy=-1.245274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023116 -0.033656 0.022261 2 6 0 -0.007785 -0.016508 1.546656 3 6 0 1.397386 -0.000134 2.147318 4 6 0 1.362897 0.090965 3.668772 5 1 0 2.375132 0.043163 4.072411 6 1 0 0.909356 1.033878 3.979132 7 1 0 0.776241 -0.729735 4.085125 8 6 0 -1.410886 -0.037689 -0.571081 9 8 0 -2.451557 -0.009282 0.053455 10 8 0 -1.358622 -0.008431 -1.912576 11 6 0 -2.620345 0.026168 -2.636544 12 6 0 -2.303859 0.057463 -4.114227 13 1 0 -3.236012 0.083460 -4.681119 14 1 0 -1.722130 0.944290 -4.372896 15 1 0 -1.745597 -0.830944 -4.415624 16 1 0 -3.198002 -0.858459 -2.366013 17 1 0 -3.174186 0.912071 -2.323735 18 1 0 0.502602 0.835021 -0.381644 19 1 0 0.500189 -0.910252 -0.365727 20 8 0 2.154868 1.113145 1.632114 21 6 0 3.332550 0.621326 0.972478 22 6 0 3.461828 -0.798680 1.501249 23 8 0 2.095797 -1.171059 1.719261 24 1 0 4.028618 -0.834504 2.436245 25 1 0 3.898340 -1.491808 0.785081 26 1 0 4.179304 1.254477 1.235454 27 1 0 3.187565 0.637400 -0.111194 28 1 0 -0.530392 -0.890735 1.941654 29 1 0 -0.538672 0.862487 1.918338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524569 0.000000 3 C 2.556329 1.528256 0.000000 4 C 3.903026 2.528576 1.524570 0.000000 5 H 4.707569 3.472936 2.159594 1.090793 0.000000 6 H 4.203089 2.803818 2.159374 1.091378 1.771642 7 H 4.198852 2.750856 2.161767 1.091359 1.775946 8 C 1.509296 2.540463 3.908644 5.068213 5.991868 9 O 2.428763 2.863865 4.381633 5.256484 6.281057 10 O 2.351128 3.713639 4.906973 6.210313 7.054335 11 C 3.717313 4.932186 6.247254 7.458379 8.364517 12 C 4.724471 6.109258 7.273890 8.603563 9.429433 13 H 5.697209 7.015456 8.252448 9.532612 10.397636 14 H 4.812528 6.237244 7.289478 8.655286 9.429888 15 H 4.826741 6.263552 7.323987 8.710345 9.475822 16 H 4.057592 5.118139 6.498036 7.623768 8.563063 17 H 4.040710 5.086087 6.459233 7.561050 8.512380 18 H 1.092758 2.168857 2.809585 4.207089 4.896122 19 H 1.092155 2.171181 2.819339 4.245454 4.911362 20 O 2.941156 2.441411 1.441736 2.412477 2.673654 21 C 3.548579 3.448819 2.347620 3.380949 3.295528 22 C 3.862319 3.556975 2.305863 3.145654 2.915558 23 O 2.943347 2.405792 1.429013 2.435250 2.662644 24 H 4.783851 4.213435 2.775435 3.079235 2.486233 25 H 4.252754 4.244328 3.214895 4.153230 3.934824 26 H 4.559766 4.386795 3.185061 3.899608 3.573604 27 H 3.282773 3.658733 2.951620 4.232747 4.302989 28 H 2.162402 1.092435 2.133494 2.744306 3.722144 29 H 2.159624 1.092072 2.131869 2.697263 3.715047 6 7 8 9 10 6 H 0.000000 7 H 1.771802 0.000000 8 C 5.218833 5.190636 0.000000 9 O 5.272083 5.214604 1.214022 0.000000 10 O 6.398621 6.407053 1.342831 2.249397 0.000000 11 C 7.565807 7.568951 2.394369 2.695522 1.455085 12 C 8.762454 8.794093 3.655179 4.170832 2.396890 13 H 9.648176 9.675044 4.498685 4.800017 3.346321 14 H 8.757232 8.976766 3.938902 4.586278 2.663266 15 H 8.999903 8.867505 3.939771 4.598497 2.662992 16 H 7.791803 7.578150 2.662560 2.670601 2.076409 17 H 7.511077 7.705510 2.661403 2.649927 2.076692 18 H 4.384217 4.740819 2.111621 3.103097 2.553295 19 H 4.777536 4.463056 2.110863 3.114525 2.580930 20 O 2.658209 3.363641 4.346618 4.997115 5.115405 21 C 3.883559 4.248371 5.031606 5.890515 5.543214 22 C 4.001660 3.727405 5.349486 6.139005 5.959483 23 O 3.372892 2.744687 4.339012 4.980267 5.145382 24 H 3.949828 3.647978 6.266349 6.953513 6.972589 25 H 5.051244 4.606359 5.669349 6.561581 6.092077 26 H 4.274224 4.861950 6.015271 6.852921 6.494125 27 H 4.698743 5.029178 4.670438 5.678468 4.932534 28 H 3.150924 2.515487 2.795853 2.834277 4.039742 29 H 2.524486 2.993181 2.787164 2.810142 4.013318 11 12 13 14 15 11 C 0.000000 12 C 1.511519 0.000000 13 H 2.136028 1.091307 0.000000 14 H 2.159781 1.091687 1.768578 0.000000 15 H 2.159850 1.091680 1.768604 1.775903 0.000000 16 H 1.090614 2.166715 2.499674 3.075009 2.512199 17 H 1.090602 2.166492 2.499536 2.511686 3.074894 18 H 3.935939 4.734237 5.746961 4.570718 4.909464 19 H 3.971300 4.780210 5.793899 4.943220 4.631577 20 O 6.496585 7.349500 8.365330 7.149809 7.454411 21 C 6.986860 7.613253 8.683229 7.363906 7.545085 22 C 7.402333 8.093806 9.157560 8.026016 7.882113 23 O 6.530573 7.409172 8.424184 7.494374 7.246296 24 H 8.407298 9.154483 10.211482 9.088433 8.960451 25 H 7.516982 8.054237 9.124680 8.008057 7.703122 26 H 7.920628 8.490191 9.558453 8.147191 8.449149 27 H 6.362611 6.820289 7.902746 6.508563 6.709712 28 H 5.115517 6.381063 7.220149 6.682896 6.472657 29 H 5.077375 6.336860 7.171845 6.402100 6.666592 16 17 18 19 20 16 H 0.000000 17 H 1.771195 0.000000 18 H 4.527700 4.158897 0.000000 19 H 4.204812 4.544853 1.745347 0.000000 20 O 6.966022 6.639879 2.619649 3.289904 0.000000 21 C 7.482205 7.299806 3.144506 3.486946 1.436642 22 C 7.701469 7.848175 3.869274 3.502764 2.319556 23 O 6.694139 6.961176 3.313070 2.638401 2.286629 24 H 8.676768 8.808423 4.812546 4.506284 2.819734 25 H 7.790288 8.090982 4.278600 3.634556 3.246989 26 H 8.477011 8.176728 4.038452 4.559136 2.067766 27 H 6.935219 6.741117 2.705776 3.111592 2.081326 28 H 5.066871 5.332288 3.072950 2.527150 3.364814 29 H 5.328166 4.994354 2.524860 3.072261 2.720278 21 22 23 24 25 21 C 0.000000 22 C 1.520766 0.000000 23 O 2.302149 1.432563 0.000000 24 H 2.178662 1.093962 2.088812 0.000000 25 H 2.195581 1.088056 2.055416 1.781955 0.000000 26 H 1.089509 2.191089 3.233930 2.414218 2.797117 27 H 1.093446 2.176583 2.795183 3.059953 2.417031 28 H 4.260041 4.017494 2.650455 4.586105 4.616559 29 H 3.992388 4.351716 3.333971 4.899811 5.149179 26 27 28 29 26 H 0.000000 27 H 1.782636 0.000000 28 H 5.223207 4.513600 0.000000 29 H 4.783229 4.249059 1.753396 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -0.398366 0.037513 0.027412 2 6 0 0.699718 1.094784 0.000921 3 6 0 2.112602 0.513215 -0.032309 4 6 0 3.172874 1.604152 -0.132259 5 1 0 4.170585 1.164702 -0.096426 6 1 0 3.066233 2.147545 -1.072715 7 1 0 3.067811 2.312397 0.691401 8 6 0 -1.793971 0.611826 0.048092 9 8 0 -2.077878 1.791972 0.025717 10 8 0 -2.714715 -0.365393 0.026439 11 6 0 -4.115616 0.027559 0.008091 12 6 0 -4.948413 -1.233589 -0.017263 13 1 0 -6.006244 -0.965722 -0.031061 14 1 0 -4.735029 -1.827663 -0.907951 15 1 0 -4.762598 -1.845279 0.867651 16 1 0 -4.317708 0.627044 0.896470 17 1 0 -4.290164 0.644085 -0.874429 18 1 0 -0.327642 -0.618414 -0.843724 19 1 0 -0.298948 -0.609883 0.901367 20 8 0 2.263643 -0.385441 -1.149540 21 6 0 2.623559 -1.689084 -0.664861 22 6 0 3.106855 -1.414333 0.750648 23 8 0 2.309332 -0.287917 1.134551 24 1 0 4.171412 -1.163626 0.775491 25 1 0 2.909331 -2.229311 1.443946 26 1 0 3.397551 -2.107343 -1.307532 27 1 0 1.748690 -2.344951 -0.673028 28 1 0 0.624880 1.742236 0.877629 29 1 0 0.583329 1.736168 -0.875264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7047712 0.3292548 0.2976965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 850.1390632229 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.60D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379806/Gau-543561.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.003120 -0.000671 0.000309 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13764492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2061 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1892 1674. Error on total polarization charges = 0.01573 SCF Done: E(RB3LYP) = -653.713409621 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000073121 -0.002348947 0.000543025 2 6 -0.000154758 -0.000228646 -0.000230010 3 6 0.001318087 -0.000082757 -0.001360087 4 6 -0.000055826 0.000148554 -0.000084275 5 1 -0.000108593 0.000055311 0.000097034 6 1 0.000231399 0.000029522 -0.000061279 7 1 0.000118716 -0.000129807 -0.000075952 8 6 -0.003259987 0.008210113 0.000122598 9 8 0.001866594 -0.002992106 -0.000575655 10 8 0.000531405 -0.002275564 -0.001040841 11 6 0.000206726 -0.000182963 0.001014095 12 6 0.000701316 -0.000062619 0.000083212 13 1 -0.000324892 0.000019507 -0.000244688 14 1 0.000051200 -0.000220175 -0.000053371 15 1 0.000052199 0.000220972 -0.000053653 16 1 -0.000066118 0.000201516 0.000448037 17 1 0.000046783 -0.000191591 0.000561883 18 1 -0.000267165 0.000081408 -0.000026193 19 1 0.000758340 -0.000272238 0.000291380 20 8 0.001050669 0.000477967 -0.000094377 21 6 -0.001240380 -0.000459368 0.000974206 22 6 -0.001551668 0.000605244 0.000038365 23 8 0.000996572 -0.000631479 -0.000021592 24 1 0.000043373 -0.000096215 0.000320308 25 1 -0.000265035 -0.000610357 -0.000049685 26 1 -0.000118287 0.000663601 0.000166805 27 1 -0.000189157 0.000056075 -0.000209372 28 1 -0.000191470 0.000181403 -0.000210168 29 1 -0.000253161 -0.000166364 -0.000269749 ------------------------------------------------------------------- Cartesian Forces: Max 0.008210113 RMS 0.001174233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003014603 RMS 0.000569336 Search for a local minimum. Step number 3 out of a maximum of 161 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 1 2 3 DE= 1.52D-04 DEPred=-1.25D-04 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.17D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00413 0.00435 0.00460 0.00593 0.00623 Eigenvalues --- 0.00844 0.01063 0.01369 0.02347 0.03504 Eigenvalues --- 0.03822 0.04223 0.04697 0.04876 0.05049 Eigenvalues --- 0.05095 0.05241 0.05362 0.05447 0.05666 Eigenvalues --- 0.05669 0.05691 0.05730 0.05887 0.06013 Eigenvalues --- 0.08021 0.08465 0.09169 0.09732 0.10448 Eigenvalues --- 0.10962 0.11128 0.11616 0.11965 0.12342 Eigenvalues --- 0.13249 0.13607 0.14731 0.15650 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16031 0.19401 Eigenvalues --- 0.21158 0.21949 0.21997 0.22057 0.24145 Eigenvalues --- 0.24985 0.25625 0.28488 0.29465 0.29878 Eigenvalues --- 0.30535 0.30845 0.31327 0.31973 0.34146 Eigenvalues --- 0.34388 0.34475 0.34517 0.34573 0.34598 Eigenvalues --- 0.34610 0.34638 0.34647 0.34659 0.34668 Eigenvalues --- 0.34698 0.34706 0.34740 0.34825 0.35082 Eigenvalues --- 0.37146 0.37828 0.39445 0.40752 0.54197 Eigenvalues --- 0.92213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.18882154D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39366 0.34736 0.25897 Iteration 1 RMS(Cart)= 0.02214868 RMS(Int)= 0.00014706 Iteration 2 RMS(Cart)= 0.00046247 RMS(Int)= 0.00002139 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88102 -0.00105 -0.00088 -0.00124 -0.00213 2.87889 R2 2.85216 0.00005 0.00141 -0.00155 -0.00014 2.85202 R3 2.06501 -0.00005 0.00018 -0.00006 0.00012 2.06514 R4 2.06387 0.00048 0.00051 0.00004 0.00056 2.06443 R5 2.88799 0.00006 -0.00131 0.00139 0.00008 2.88807 R6 2.06440 -0.00013 -0.00040 0.00018 -0.00022 2.06418 R7 2.06372 -0.00010 -0.00022 0.00009 -0.00014 2.06358 R8 2.88102 -0.00012 0.00051 -0.00090 -0.00039 2.88063 R9 2.72449 -0.00013 -0.00069 0.00032 -0.00036 2.72412 R10 2.70044 -0.00008 -0.00040 0.00017 -0.00023 2.70021 R11 2.06130 -0.00007 0.00004 -0.00017 -0.00013 2.06117 R12 2.06241 -0.00009 -0.00034 0.00021 -0.00013 2.06227 R13 2.06237 0.00001 -0.00009 0.00011 0.00002 2.06239 R14 2.29417 -0.00197 -0.00601 0.00507 -0.00094 2.29323 R15 2.53758 -0.00070 0.00675 -0.00785 -0.00110 2.53648 R16 2.74971 -0.00147 -0.00601 0.00368 -0.00232 2.74739 R17 2.85636 0.00037 0.00121 -0.00055 0.00066 2.85702 R18 2.06096 -0.00002 0.00062 -0.00066 -0.00003 2.06093 R19 2.06094 -0.00002 0.00063 -0.00067 -0.00004 2.06090 R20 2.06227 0.00040 0.00083 -0.00022 0.00062 2.06289 R21 2.06299 -0.00014 -0.00011 -0.00010 -0.00021 2.06278 R22 2.06298 -0.00014 -0.00010 -0.00011 -0.00021 2.06276 R23 2.71486 -0.00169 -0.00753 0.00524 -0.00228 2.71258 R24 2.87383 0.00012 0.00258 -0.00188 0.00070 2.87453 R25 2.05887 0.00033 0.00142 -0.00093 0.00049 2.05937 R26 2.06631 0.00023 0.00170 -0.00139 0.00031 2.06662 R27 2.70715 -0.00166 -0.00725 0.00509 -0.00216 2.70499 R28 2.06729 0.00030 0.00182 -0.00138 0.00043 2.06772 R29 2.05613 0.00031 0.00121 -0.00076 0.00045 2.05658 A1 1.98489 -0.00100 -0.00591 0.00316 -0.00275 1.98214 A2 1.93456 0.00044 -0.00012 0.00001 -0.00012 1.93444 A3 1.93844 -0.00025 -0.00067 0.00010 -0.00057 1.93787 A4 1.87462 0.00002 0.00240 -0.00187 0.00054 1.87516 A5 1.87420 0.00096 0.00354 -0.00086 0.00269 1.87689 A6 1.85065 -0.00009 0.00141 -0.00089 0.00053 1.85119 A7 1.98489 -0.00032 -0.00041 -0.00031 -0.00072 1.98417 A8 1.92594 -0.00004 -0.00203 0.00102 -0.00101 1.92493 A9 1.92247 -0.00013 -0.00165 0.00087 -0.00078 1.92170 A10 1.88212 0.00027 0.00279 -0.00139 0.00140 1.88352 A11 1.88030 0.00036 0.00361 -0.00184 0.00177 1.88206 A12 1.86345 -0.00011 -0.00227 0.00169 -0.00057 1.86289 A13 1.95204 0.00021 0.00019 -0.00080 -0.00061 1.95143 A14 1.92933 -0.00004 0.00074 -0.00030 0.00043 1.92977 A15 1.89955 -0.00019 -0.00023 -0.00013 -0.00036 1.89919 A16 1.89902 -0.00035 -0.00104 -0.00052 -0.00156 1.89747 A17 1.93794 -0.00019 -0.00031 -0.00060 -0.00091 1.93703 A18 1.84304 0.00058 0.00069 0.00254 0.00323 1.84627 A19 1.92375 0.00019 0.00121 -0.00085 0.00036 1.92411 A20 1.92284 -0.00005 -0.00081 0.00076 -0.00005 1.92279 A21 1.92618 -0.00014 -0.00028 -0.00013 -0.00040 1.92577 A22 1.89470 -0.00013 -0.00223 0.00166 -0.00057 1.89413 A23 1.90150 -0.00006 -0.00100 0.00073 -0.00027 1.90123 A24 1.89423 0.00018 0.00311 -0.00216 0.00094 1.89518 A25 2.19677 -0.00059 -0.00021 -0.00047 -0.00083 2.19594 A26 1.93573 0.00030 -0.00038 0.00138 0.00085 1.93658 A27 2.14931 0.00044 0.00134 0.00015 0.00134 2.15065 A28 2.05310 -0.00301 -0.00992 0.00267 -0.00726 2.04584 A29 1.88109 -0.00048 -0.00046 -0.00097 -0.00143 1.87966 A30 1.89291 -0.00002 0.00155 -0.00277 -0.00121 1.89170 A31 1.89331 -0.00020 0.00127 -0.00292 -0.00164 1.89167 A32 1.95002 0.00048 0.00211 0.00040 0.00252 1.95253 A33 1.94971 0.00061 0.00225 0.00040 0.00265 1.95236 A34 1.89521 -0.00041 -0.00663 0.00554 -0.00110 1.89411 A35 1.90655 0.00005 0.00340 -0.00332 0.00008 1.90663 A36 1.93910 0.00011 -0.00043 0.00082 0.00040 1.93950 A37 1.93920 0.00013 -0.00046 0.00091 0.00045 1.93965 A38 1.88886 -0.00004 0.00039 -0.00035 0.00004 1.88890 A39 1.88891 -0.00004 0.00038 -0.00033 0.00005 1.88896 A40 1.89987 -0.00021 -0.00327 0.00223 -0.00104 1.89883 A41 1.90755 -0.00055 -0.00037 -0.00226 -0.00261 1.90493 A42 1.80256 0.00028 0.00118 -0.00044 0.00075 1.80331 A43 1.90427 -0.00056 -0.00063 -0.00250 -0.00313 1.90114 A44 1.91912 -0.00008 0.00134 -0.00246 -0.00111 1.91800 A45 1.97429 0.00044 0.00220 0.00004 0.00224 1.97654 A46 1.94936 -0.00006 -0.00134 0.00196 0.00061 1.94998 A47 1.91105 -0.00004 -0.00250 0.00292 0.00041 1.91146 A48 1.78705 0.00031 0.00091 -0.00006 0.00085 1.78790 A49 1.95174 -0.00010 -0.00082 0.00149 0.00067 1.95241 A50 1.98239 0.00046 0.00229 -0.00019 0.00209 1.98448 A51 1.93421 -0.00008 0.00165 -0.00258 -0.00093 1.93328 A52 1.89350 -0.00056 -0.00112 -0.00209 -0.00321 1.89029 A53 1.91118 -0.00004 -0.00260 0.00291 0.00031 1.91148 A54 1.87405 -0.00059 -0.00090 -0.00175 -0.00264 1.87142 D1 -3.13281 0.00022 -0.00200 0.00251 0.00050 -3.13231 D2 1.03289 0.00012 -0.00383 0.00377 -0.00006 1.03282 D3 -1.02023 0.00036 0.00117 0.00054 0.00172 -1.01852 D4 -1.01867 -0.00014 -0.00316 0.00232 -0.00084 -1.01951 D5 -3.13616 -0.00024 -0.00498 0.00359 -0.00140 -3.13756 D6 1.09390 0.00000 0.00002 0.00036 0.00038 1.09428 D7 1.03391 -0.00013 -0.00190 0.00128 -0.00062 1.03329 D8 -1.08358 -0.00023 -0.00373 0.00255 -0.00118 -1.08477 D9 -3.13670 0.00001 0.00127 -0.00068 0.00060 -3.13611 D10 0.01970 -0.00133 -0.01786 -0.01092 -0.02877 -0.00908 D11 3.10613 0.00158 0.02204 0.01023 0.03227 3.13840 D12 -2.12761 -0.00124 -0.01554 -0.01165 -0.02720 -2.15480 D13 0.95883 0.00167 0.02436 0.00950 0.03384 0.99267 D14 2.17164 -0.00162 -0.02006 -0.00932 -0.02936 2.14228 D15 -1.02511 0.00130 0.01984 0.01183 0.03168 -0.99343 D16 3.08905 -0.00005 0.00071 0.00006 0.00077 3.08982 D17 0.97012 0.00028 0.00139 0.00148 0.00287 0.97299 D18 -1.04654 -0.00028 0.00028 -0.00133 -0.00105 -1.04759 D19 -1.05239 -0.00012 -0.00013 0.00014 0.00002 -1.05237 D20 3.11187 0.00021 0.00055 0.00156 0.00212 3.11399 D21 1.09521 -0.00035 -0.00056 -0.00125 -0.00180 1.09341 D22 0.95305 0.00007 0.00047 0.00048 0.00096 0.95401 D23 -1.16588 0.00039 0.00116 0.00190 0.00306 -1.16282 D24 3.10065 -0.00017 0.00005 -0.00091 -0.00086 3.09978 D25 3.08513 -0.00002 -0.00085 0.00039 -0.00046 3.08467 D26 -1.10750 -0.00008 -0.00337 0.00239 -0.00098 -1.10848 D27 0.98400 0.00002 -0.00020 0.00011 -0.00009 0.98391 D28 -1.06171 -0.00017 -0.00051 -0.00088 -0.00139 -1.06310 D29 1.02883 -0.00024 -0.00303 0.00112 -0.00191 1.02693 D30 3.12034 -0.00013 0.00014 -0.00116 -0.00102 3.11932 D31 0.95947 0.00021 -0.00047 0.00155 0.00108 0.96055 D32 3.05001 0.00015 -0.00298 0.00355 0.00056 3.05058 D33 -1.14167 0.00025 0.00018 0.00127 0.00145 -1.14022 D34 -2.10980 -0.00002 -0.00557 0.00507 -0.00050 -2.11030 D35 2.02338 -0.00003 -0.00559 0.00661 0.00103 2.02441 D36 -0.05809 0.00005 -0.00507 0.00619 0.00113 -0.05696 D37 2.49940 0.00013 0.00395 -0.00248 0.00147 2.50087 D38 -1.62776 0.00014 0.00383 -0.00399 -0.00015 -1.62792 D39 0.42775 -0.00004 0.00283 -0.00344 -0.00060 0.42714 D40 -3.11497 -0.00145 -0.01982 -0.01027 -0.03010 3.13812 D41 -0.02676 0.00133 0.01881 0.01018 0.02899 0.00223 D42 3.13962 0.00003 0.00103 -0.00101 0.00002 3.13964 D43 -1.02960 0.00031 0.00420 -0.00269 0.00151 -1.02808 D44 1.02578 -0.00031 -0.00214 0.00076 -0.00138 1.02441 D45 3.14127 0.00005 0.00022 0.00004 0.00026 3.14153 D46 -1.05938 0.00010 0.00262 -0.00201 0.00061 -1.05877 D47 1.05860 -0.00000 -0.00215 0.00202 -0.00013 1.05847 D48 1.06336 0.00010 -0.00264 0.00382 0.00118 1.06454 D49 -3.13729 0.00015 -0.00024 0.00177 0.00153 -3.13576 D50 -1.01931 0.00005 -0.00500 0.00579 0.00079 -1.01852 D51 -1.06369 -0.00014 0.00281 -0.00392 -0.00111 -1.06480 D52 1.01885 -0.00009 0.00522 -0.00597 -0.00076 1.01809 D53 3.13683 -0.00019 0.00045 -0.00194 -0.00150 3.13533 D54 -0.30391 0.00008 0.00624 -0.00750 -0.00125 -0.30516 D55 -2.40838 -0.00031 0.00334 -0.00610 -0.00276 -2.41114 D56 1.77864 0.00013 0.00597 -0.00663 -0.00065 1.77798 D57 0.54709 0.00025 -0.00347 0.00534 0.00188 0.54897 D58 -1.52440 0.00021 -0.00554 0.00770 0.00216 -1.52224 D59 2.58485 -0.00001 -0.00318 0.00273 -0.00045 2.58440 D60 2.60315 -0.00003 -0.00240 0.00210 -0.00030 2.60285 D61 0.53166 -0.00008 -0.00447 0.00446 -0.00001 0.53165 D62 -1.64227 -0.00030 -0.00212 -0.00050 -0.00262 -1.64490 D63 -1.51447 0.00021 -0.00509 0.00755 0.00247 -1.51200 D64 2.69723 0.00017 -0.00716 0.00991 0.00275 2.69998 D65 0.52330 -0.00006 -0.00481 0.00495 0.00014 0.52344 D66 -0.60521 0.00023 0.00158 -0.00120 0.00038 -0.60482 D67 1.47861 0.00025 0.00190 -0.00069 0.00121 1.47982 D68 -2.70581 -0.00020 -0.00100 -0.00000 -0.00100 -2.70681 Item Value Threshold Converged? Maximum Force 0.003015 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.092538 0.001800 NO RMS Displacement 0.022133 0.001200 NO Predicted change in Energy=-2.087172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016624 -0.000613 0.016928 2 6 0 -0.005829 -0.002313 1.540333 3 6 0 1.398060 -0.001352 2.144315 4 6 0 1.359623 0.070134 3.666516 5 1 0 2.370162 0.011206 4.072737 6 1 0 0.911147 1.011742 3.987760 7 1 0 0.767221 -0.752840 4.070069 8 6 0 -1.404151 0.011280 -0.576687 9 8 0 -2.444150 0.010129 0.048644 10 8 0 -1.352500 0.016281 -1.917931 11 6 0 -2.618822 0.023334 -2.632125 12 6 0 -2.311538 0.030812 -4.112417 13 1 0 -3.247555 0.036146 -4.674117 14 1 0 -1.740961 0.918620 -4.391292 15 1 0 -1.745027 -0.856406 -4.401257 16 1 0 -3.184028 -0.862108 -2.338977 17 1 0 -3.179590 0.908321 -2.329293 18 1 0 0.514563 0.870495 -0.374572 19 1 0 0.503678 -0.875447 -0.379807 20 8 0 2.162162 1.115691 1.647917 21 6 0 3.337424 0.625014 0.985747 22 6 0 3.457214 -0.802775 1.496556 23 8 0 2.089833 -1.171645 1.704332 24 1 0 4.019722 -0.854462 2.433662 25 1 0 3.890880 -1.491090 0.773685 26 1 0 4.185378 1.252380 1.259580 27 1 0 3.194482 0.656566 -0.098021 28 1 0 -0.535226 -0.878270 1.921909 29 1 0 -0.534036 0.874605 1.920431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523445 0.000000 3 C 2.554821 1.528300 0.000000 4 C 3.901097 2.527916 1.524363 0.000000 5 H 4.706005 3.472548 2.159618 1.090723 0.000000 6 H 4.201563 2.803400 2.159104 1.091308 1.771163 7 H 4.196214 2.749629 2.161300 1.091367 1.775724 8 C 1.509222 2.537177 3.905944 5.064256 5.988538 9 O 2.427757 2.858444 4.376591 5.249885 6.274626 10 O 2.351282 3.711261 4.905888 6.208427 7.053109 11 C 3.713420 4.923190 6.241020 7.450040 8.357350 12 C 4.724310 6.104996 7.273847 8.601789 9.429499 13 H 5.696154 7.009255 8.250707 9.528558 10.395520 14 H 4.821901 6.248438 7.308485 8.675357 9.453281 15 H 4.820800 6.249542 7.311267 8.694037 9.460238 16 H 4.040409 5.088147 6.468102 7.588135 8.527707 17 H 4.041691 5.086848 6.464948 7.566818 8.520009 18 H 1.092823 2.167825 2.808109 4.205365 4.894914 19 H 1.092450 2.170000 2.816941 4.242582 4.908673 20 O 2.941661 2.441658 1.441544 2.410809 2.672621 21 C 3.546781 3.446512 2.344301 3.377293 3.292699 22 C 3.860093 3.554620 2.302604 3.141748 2.912208 23 O 2.942076 2.405418 1.428888 2.434212 2.662154 24 H 4.781396 4.210612 2.772116 3.074236 2.481330 25 H 4.250034 4.241291 3.211246 4.148873 3.931059 26 H 4.557521 4.383982 3.181783 3.895630 3.570626 27 H 3.279680 3.655178 2.947552 4.228753 4.300142 28 H 2.160598 1.092319 2.134489 2.744736 3.722702 29 H 2.158018 1.091999 2.133171 2.698506 3.716483 6 7 8 9 10 6 H 0.000000 7 H 1.772354 0.000000 8 C 5.214951 5.185660 0.000000 9 O 5.270473 5.202584 1.213523 0.000000 10 O 6.402517 6.398508 1.342247 2.249256 0.000000 11 C 7.567068 7.548982 2.387550 2.686486 1.453855 12 C 8.772730 8.777582 3.650359 4.163225 2.394939 13 H 9.657883 9.654103 4.493071 4.790679 3.344875 14 H 8.789247 8.982170 3.935469 4.586159 2.661321 15 H 8.995601 8.836598 3.936547 4.587076 2.661309 16 H 7.765911 7.529951 2.652628 2.647442 2.074449 17 H 7.526619 7.699909 2.651131 2.646168 2.074418 18 H 4.382599 4.738553 2.112005 3.110197 2.568572 19 H 4.775265 4.459359 2.113020 3.107653 2.570292 20 O 2.655318 3.362156 4.345938 4.999805 5.126092 21 C 3.879234 4.244699 5.029950 5.889214 5.549530 22 C 3.997627 3.723107 5.347326 6.130527 5.955076 23 O 3.372020 2.742519 4.337083 4.969396 5.136304 24 H 3.944765 3.642378 6.263394 6.943880 6.968165 25 H 5.047103 4.600913 5.667272 6.550721 6.083584 26 H 4.268660 4.858349 6.012906 6.852751 6.503277 27 H 4.693973 5.025037 4.668291 5.677461 4.939341 28 H 3.151489 2.515291 2.790934 2.818220 4.026479 29 H 2.526106 2.993792 2.781731 2.810595 4.017415 11 12 13 14 15 11 C 0.000000 12 C 1.511868 0.000000 13 H 2.136633 1.091633 0.000000 14 H 2.160288 1.091574 1.768778 0.000000 15 H 2.160390 1.091567 1.768811 1.775059 0.000000 16 H 1.090597 2.168786 2.502754 3.076594 2.514707 17 H 1.090582 2.168656 2.502700 2.514279 3.076567 18 H 3.953774 4.760609 5.773713 4.606923 4.929718 19 H 3.953574 4.762260 5.774413 4.934479 4.607504 20 O 6.509210 7.373765 8.390386 7.193417 7.466444 21 C 6.994847 7.632504 8.703032 7.401941 7.552861 22 C 7.392339 8.089125 9.150679 8.040583 7.864502 23 O 6.511856 7.392736 8.404231 7.496721 7.216907 24 H 8.396606 9.149847 10.204265 9.105453 8.941389 25 H 7.501283 8.041154 9.108691 8.012572 7.677649 26 H 7.934297 8.518245 9.588351 8.195440 8.465327 27 H 6.373160 6.842748 7.926249 6.546712 6.723516 28 H 5.088565 6.355691 7.190302 6.673763 6.437897 29 H 5.079051 6.345609 7.180130 6.426231 6.665330 16 17 18 19 20 16 H 0.000000 17 H 1.770461 0.000000 18 H 4.532149 4.179609 0.000000 19 H 4.175847 4.533077 1.745983 0.000000 20 O 6.956203 6.662996 2.620146 3.290420 0.000000 21 C 7.469581 7.317187 3.143131 3.485145 1.435434 22 C 7.669480 7.849340 3.867835 3.499914 2.319607 23 O 6.652651 6.954367 3.312651 2.635766 2.289175 24 H 8.641304 8.810405 4.811215 4.503178 2.819472 25 H 7.754908 8.085616 4.277276 3.630798 3.247776 26 H 8.469287 8.200070 4.036233 4.557428 2.064677 27 H 6.929188 6.758014 2.702631 3.109163 2.079610 28 H 5.017127 5.315759 3.071492 2.525317 3.365539 29 H 5.308595 5.006021 2.523215 3.070932 2.720638 21 22 23 24 25 21 C 0.000000 22 C 1.521137 0.000000 23 O 2.302354 1.431421 0.000000 24 H 2.179642 1.094191 2.087342 0.000000 25 H 2.197540 1.088295 2.052296 1.782532 0.000000 26 H 1.089770 2.193181 3.234967 2.417580 2.801687 27 H 1.093609 2.177472 2.794832 3.061641 2.420180 28 H 4.258366 4.015744 2.650348 4.583667 4.613499 29 H 3.990505 4.350098 3.334446 4.897937 5.146981 26 27 28 29 26 H 0.000000 27 H 1.783241 0.000000 28 H 5.221346 4.510717 0.000000 29 H 4.780408 4.245414 1.752877 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -0.398144 0.030879 0.000025 2 6 0 0.696236 1.090697 -0.001257 3 6 0 2.110764 0.512487 -0.023282 4 6 0 3.168965 1.607226 -0.097041 5 1 0 4.167478 1.170501 -0.053229 6 1 0 3.073288 2.160575 -1.032778 7 1 0 3.051065 2.305337 0.733514 8 6 0 -1.793956 0.604795 0.008946 9 8 0 -2.076524 1.784869 0.023709 10 8 0 -2.714666 -0.371888 0.005703 11 6 0 -4.111521 0.031027 0.017965 12 6 0 -4.952342 -1.225428 0.008872 13 1 0 -6.008955 -0.951289 0.017877 14 1 0 -4.761521 -1.820029 -0.886433 15 1 0 -4.751458 -1.839790 0.888487 16 1 0 -4.288422 0.631819 0.910801 17 1 0 -4.298373 0.651078 -0.859528 18 1 0 -0.315081 -0.614693 -0.877811 19 1 0 -0.306750 -0.626019 0.868115 20 8 0 2.279415 -0.370571 -1.150142 21 6 0 2.636023 -1.677294 -0.674981 22 6 0 3.100471 -1.417405 0.750012 23 8 0 2.294782 -0.299645 1.137882 24 1 0 4.163716 -1.162444 0.791963 25 1 0 2.896393 -2.239395 1.433438 26 1 0 3.418432 -2.084749 -1.314836 27 1 0 1.762352 -2.334504 -0.702487 28 1 0 0.607402 1.727994 0.881422 29 1 0 0.587411 1.741592 -0.871288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7110331 0.3292532 0.2979442 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 850.5402330376 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.59D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379806/Gau-543561.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002384 0.000462 -0.000155 Ang= -0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13649067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1609. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1670 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1890 1670. Error on total polarization charges = 0.01573 SCF Done: E(RB3LYP) = -653.713613968 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000061394 0.000261394 0.000259727 2 6 0.000014257 -0.000020195 0.000027824 3 6 0.000017408 0.000066309 -0.000402901 4 6 -0.000100663 0.000048878 0.000083449 5 1 -0.000039327 0.000042144 0.000095649 6 1 0.000151256 0.000023613 -0.000030299 7 1 0.000082612 -0.000074029 -0.000018408 8 6 -0.001784168 -0.000820023 0.000373804 9 8 0.001278024 0.000294749 -0.000383544 10 8 0.000290702 0.000223766 -0.000480506 11 6 0.000263730 0.000028808 0.000219947 12 6 0.000049231 0.000003576 0.000043432 13 1 -0.000125647 -0.000002921 -0.000198431 14 1 0.000030970 -0.000105553 0.000010043 15 1 0.000030255 0.000097926 0.000013673 16 1 -0.000109233 0.000141645 0.000161304 17 1 -0.000122835 -0.000152920 0.000148149 18 1 0.000169948 0.000079497 0.000061386 19 1 0.000056330 -0.000087347 0.000020615 20 8 0.000573640 -0.000299845 0.000002990 21 6 -0.000584184 -0.000089385 0.000562363 22 6 -0.000774964 0.000141183 -0.000168888 23 8 0.000545887 0.000228518 -0.000107311 24 1 0.000129510 0.000012038 0.000136737 25 1 0.000041931 -0.000230623 -0.000031797 26 1 0.000045809 0.000251828 -0.000022188 27 1 0.000033610 -0.000080155 -0.000181344 28 1 -0.000098938 0.000112481 -0.000106259 29 1 -0.000126545 -0.000095359 -0.000089216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784168 RMS 0.000327565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001294439 RMS 0.000179531 Search for a local minimum. Step number 4 out of a maximum of 161 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 1 2 3 4 DE= -2.04D-04 DEPred=-2.09D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 2.5227D-01 2.6264D-01 Trust test= 9.79D-01 RLast= 8.75D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00413 0.00435 0.00460 0.00593 0.00623 Eigenvalues --- 0.00832 0.01063 0.01362 0.02347 0.03506 Eigenvalues --- 0.03918 0.04623 0.04852 0.05041 0.05096 Eigenvalues --- 0.05215 0.05260 0.05439 0.05490 0.05648 Eigenvalues --- 0.05659 0.05691 0.05727 0.05883 0.05989 Eigenvalues --- 0.07989 0.08568 0.09453 0.09713 0.10412 Eigenvalues --- 0.10983 0.11152 0.11545 0.11968 0.12338 Eigenvalues --- 0.13304 0.13609 0.14793 0.15947 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16037 0.19728 Eigenvalues --- 0.21721 0.21951 0.22010 0.22064 0.24068 Eigenvalues --- 0.25009 0.27114 0.27920 0.29386 0.29933 Eigenvalues --- 0.30343 0.31119 0.31239 0.33067 0.34144 Eigenvalues --- 0.34380 0.34487 0.34519 0.34577 0.34599 Eigenvalues --- 0.34610 0.34638 0.34647 0.34659 0.34668 Eigenvalues --- 0.34698 0.34718 0.34729 0.34919 0.35382 Eigenvalues --- 0.37238 0.37848 0.39728 0.40752 0.51966 Eigenvalues --- 0.95327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.80643978D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90072 0.04671 -0.03832 0.09089 Iteration 1 RMS(Cart)= 0.00387491 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87889 -0.00023 -0.00003 -0.00037 -0.00040 2.87849 R2 2.85202 0.00020 0.00021 0.00057 0.00077 2.85279 R3 2.06514 0.00012 0.00004 0.00021 0.00025 2.06538 R4 2.06443 0.00009 0.00003 0.00021 0.00025 2.06468 R5 2.88807 0.00007 -0.00021 0.00020 -0.00001 2.88806 R6 2.06418 -0.00008 -0.00005 -0.00015 -0.00020 2.06398 R7 2.06358 -0.00005 -0.00002 -0.00010 -0.00013 2.06345 R8 2.88063 0.00013 0.00009 0.00042 0.00050 2.88113 R9 2.72412 -0.00018 -0.00008 -0.00028 -0.00037 2.72375 R10 2.70021 -0.00010 -0.00005 -0.00012 -0.00017 2.70004 R11 2.06117 -0.00001 0.00001 0.00000 0.00001 2.06118 R12 2.06227 -0.00005 -0.00004 -0.00010 -0.00015 2.06213 R13 2.06239 0.00001 -0.00001 0.00002 0.00000 2.06239 R14 2.29323 -0.00129 -0.00086 -0.00088 -0.00175 2.29148 R15 2.53648 0.00011 0.00107 0.00027 0.00134 2.53782 R16 2.74739 -0.00022 -0.00081 -0.00014 -0.00095 2.74644 R17 2.85702 0.00014 0.00015 0.00028 0.00043 2.85745 R18 2.06093 -0.00002 0.00010 -0.00004 0.00006 2.06098 R19 2.06090 -0.00002 0.00010 -0.00005 0.00005 2.06095 R20 2.06289 0.00021 0.00009 0.00042 0.00051 2.06340 R21 2.06278 -0.00007 -0.00000 -0.00014 -0.00014 2.06263 R22 2.06276 -0.00007 -0.00000 -0.00013 -0.00014 2.06262 R23 2.71258 -0.00058 -0.00103 -0.00085 -0.00188 2.71069 R24 2.87453 -0.00011 0.00037 -0.00050 -0.00013 2.87440 R25 2.05937 0.00018 0.00019 0.00035 0.00054 2.05991 R26 2.06662 0.00017 0.00024 0.00036 0.00060 2.06722 R27 2.70499 -0.00059 -0.00100 -0.00083 -0.00182 2.70317 R28 2.06772 0.00018 0.00025 0.00038 0.00063 2.06835 R29 2.05658 0.00018 0.00016 0.00037 0.00053 2.05711 A1 1.98214 -0.00039 -0.00076 -0.00117 -0.00193 1.98021 A2 1.93444 -0.00000 -0.00005 -0.00013 -0.00018 1.93426 A3 1.93787 0.00007 -0.00003 -0.00022 -0.00026 1.93761 A4 1.87516 0.00025 0.00048 0.00085 0.00133 1.87649 A5 1.87689 0.00014 0.00025 0.00067 0.00092 1.87781 A6 1.85119 -0.00004 0.00019 0.00014 0.00033 1.85152 A7 1.98417 -0.00007 -0.00003 -0.00002 -0.00005 1.98412 A8 1.92493 -0.00006 -0.00028 -0.00054 -0.00082 1.92411 A9 1.92170 -0.00005 -0.00019 -0.00049 -0.00068 1.92102 A10 1.88352 0.00012 0.00035 0.00075 0.00110 1.88462 A11 1.88206 0.00013 0.00045 0.00096 0.00142 1.88348 A12 1.86289 -0.00006 -0.00031 -0.00066 -0.00097 1.86192 A13 1.95143 0.00002 0.00005 0.00026 0.00031 1.95173 A14 1.92977 0.00007 0.00010 0.00047 0.00057 1.93033 A15 1.89919 -0.00001 -0.00003 0.00008 0.00005 1.89923 A16 1.89747 -0.00006 -0.00009 -0.00025 -0.00034 1.89713 A17 1.93703 0.00001 -0.00000 -0.00002 -0.00002 1.93700 A18 1.84627 -0.00002 -0.00003 -0.00058 -0.00060 1.84567 A19 1.92411 0.00014 0.00016 0.00047 0.00063 1.92475 A20 1.92279 -0.00003 -0.00012 -0.00010 -0.00022 1.92257 A21 1.92577 -0.00004 -0.00003 -0.00002 -0.00004 1.92573 A22 1.89413 -0.00010 -0.00030 -0.00072 -0.00103 1.89310 A23 1.90123 -0.00006 -0.00013 -0.00039 -0.00052 1.90070 A24 1.89518 0.00009 0.00042 0.00075 0.00117 1.89634 A25 2.19594 -0.00051 -0.00000 -0.00152 -0.00150 2.19444 A26 1.93658 0.00027 -0.00015 0.00087 0.00074 1.93732 A27 2.15065 0.00024 0.00010 0.00066 0.00078 2.15143 A28 2.04584 -0.00085 -0.00117 -0.00183 -0.00300 2.04284 A29 1.87966 -0.00009 -0.00001 0.00008 0.00008 1.87974 A30 1.89170 -0.00002 0.00026 0.00008 0.00034 1.89204 A31 1.89167 -0.00000 0.00029 0.00013 0.00043 1.89210 A32 1.95253 0.00016 0.00020 0.00062 0.00083 1.95336 A33 1.95236 0.00015 0.00021 0.00066 0.00087 1.95323 A34 1.89411 -0.00021 -0.00093 -0.00159 -0.00252 1.89159 A35 1.90663 0.00018 0.00050 0.00118 0.00167 1.90830 A36 1.93950 -0.00001 -0.00008 -0.00025 -0.00033 1.93917 A37 1.93965 -0.00001 -0.00009 -0.00026 -0.00035 1.93930 A38 1.88890 -0.00005 0.00006 0.00004 0.00010 1.88900 A39 1.88896 -0.00005 0.00005 0.00003 0.00008 1.88904 A40 1.89883 -0.00006 -0.00044 -0.00073 -0.00117 1.89766 A41 1.90493 -0.00001 0.00005 0.00026 0.00032 1.90525 A42 1.80331 0.00005 0.00015 -0.00018 -0.00003 1.80328 A43 1.90114 -0.00012 0.00005 -0.00042 -0.00036 1.90078 A44 1.91800 0.00005 0.00024 0.00068 0.00092 1.91892 A45 1.97654 0.00017 0.00022 0.00098 0.00120 1.97774 A46 1.94998 -0.00011 -0.00022 -0.00072 -0.00094 1.94904 A47 1.91146 -0.00004 -0.00039 -0.00031 -0.00070 1.91075 A48 1.78790 0.00002 0.00010 -0.00031 -0.00020 1.78769 A49 1.95241 -0.00007 -0.00015 -0.00038 -0.00053 1.95189 A50 1.98448 0.00015 0.00024 0.00081 0.00105 1.98553 A51 1.93328 0.00002 0.00029 0.00038 0.00067 1.93395 A52 1.89029 -0.00008 -0.00002 -0.00018 -0.00020 1.89009 A53 1.91148 -0.00004 -0.00040 -0.00030 -0.00071 1.91077 A54 1.87142 -0.00001 -0.00003 0.00044 0.00042 1.87183 D1 -3.13231 -0.00004 -0.00044 -0.00027 -0.00071 -3.13302 D2 1.03282 -0.00009 -0.00067 -0.00084 -0.00150 1.03132 D3 -1.01852 0.00004 -0.00001 0.00060 0.00059 -1.01793 D4 -1.01951 0.00001 -0.00038 -0.00010 -0.00048 -1.01999 D5 -3.13756 -0.00005 -0.00061 -0.00066 -0.00127 -3.13883 D6 1.09428 0.00009 0.00005 0.00077 0.00082 1.09510 D7 1.03329 0.00001 -0.00020 -0.00014 -0.00034 1.03295 D8 -1.08477 -0.00005 -0.00043 -0.00070 -0.00113 -1.08590 D9 -3.13611 0.00008 0.00023 0.00073 0.00096 -3.13515 D10 -0.00908 0.00013 0.00227 0.00014 0.00241 -0.00667 D11 3.13840 -0.00016 -0.00223 -0.00031 -0.00254 3.13586 D12 -2.15480 0.00021 0.00248 0.00046 0.00294 -2.15186 D13 0.99267 -0.00008 -0.00202 0.00001 -0.00201 0.99067 D14 2.14228 0.00007 0.00190 -0.00043 0.00147 2.14375 D15 -0.99343 -0.00022 -0.00260 -0.00089 -0.00348 -0.99691 D16 3.08982 -0.00000 0.00019 -0.00011 0.00008 3.08990 D17 0.97299 0.00001 0.00020 -0.00029 -0.00010 0.97289 D18 -1.04759 0.00001 0.00019 0.00009 0.00029 -1.04730 D19 -1.05237 -0.00004 0.00007 -0.00026 -0.00020 -1.05257 D20 3.11399 -0.00003 0.00007 -0.00045 -0.00037 3.11361 D21 1.09341 -0.00003 0.00007 -0.00006 0.00001 1.09342 D22 0.95401 0.00002 0.00011 -0.00016 -0.00005 0.95396 D23 -1.16282 0.00003 0.00012 -0.00035 -0.00022 -1.16305 D24 3.09978 0.00003 0.00012 0.00004 0.00016 3.09994 D25 3.08467 -0.00001 -0.00012 0.00009 -0.00003 3.08464 D26 -1.10848 -0.00006 -0.00047 -0.00057 -0.00104 -1.10952 D27 0.98391 0.00001 -0.00004 0.00028 0.00024 0.98414 D28 -1.06310 0.00005 -0.00002 0.00068 0.00065 -1.06245 D29 1.02693 -0.00000 -0.00037 0.00002 -0.00036 1.02657 D30 3.11932 0.00007 0.00006 0.00087 0.00092 3.12024 D31 0.96055 -0.00001 -0.00011 -0.00018 -0.00029 0.96026 D32 3.05058 -0.00006 -0.00046 -0.00084 -0.00130 3.04928 D33 -1.14022 0.00001 -0.00003 0.00001 -0.00002 -1.14024 D34 -2.11030 0.00004 -0.00084 0.00169 0.00085 -2.10945 D35 2.02441 0.00001 -0.00091 0.00124 0.00033 2.02473 D36 -0.05696 0.00005 -0.00085 0.00170 0.00086 -0.05610 D37 2.50087 0.00004 0.00055 -0.00057 -0.00002 2.50085 D38 -1.62792 0.00005 0.00059 -0.00021 0.00039 -1.62753 D39 0.42714 -0.00003 0.00047 -0.00085 -0.00038 0.42677 D40 3.13812 0.00014 0.00220 0.00019 0.00240 3.14052 D41 0.00223 -0.00013 -0.00216 -0.00024 -0.00240 -0.00017 D42 3.13964 -0.00000 0.00013 -0.00014 -0.00000 3.13964 D43 -1.02808 0.00013 0.00053 0.00071 0.00123 -1.02685 D44 1.02441 -0.00013 -0.00028 -0.00106 -0.00134 1.02307 D45 3.14153 -0.00001 -0.00002 -0.00005 -0.00007 3.14146 D46 -1.05877 0.00004 0.00033 0.00059 0.00092 -1.05785 D47 1.05847 -0.00005 -0.00035 -0.00068 -0.00103 1.05744 D48 1.06454 -0.00002 -0.00045 -0.00058 -0.00103 1.06351 D49 -3.13576 0.00003 -0.00011 0.00007 -0.00004 -3.13580 D50 -1.01852 -0.00006 -0.00078 -0.00120 -0.00198 -1.02050 D51 -1.06480 0.00002 0.00046 0.00055 0.00101 -1.06378 D52 1.01809 0.00007 0.00081 0.00120 0.00200 1.02009 D53 3.13533 -0.00002 0.00013 -0.00008 0.00006 3.13539 D54 -0.30516 0.00001 0.00103 -0.00171 -0.00068 -0.30584 D55 -2.41114 -0.00015 0.00067 -0.00255 -0.00188 -2.41302 D56 1.77798 -0.00007 0.00097 -0.00232 -0.00135 1.77663 D57 0.54897 0.00002 -0.00063 0.00107 0.00045 0.54941 D58 -1.52224 0.00002 -0.00095 0.00098 0.00002 -1.52221 D59 2.58440 0.00001 -0.00048 0.00105 0.00058 2.58498 D60 2.60285 -0.00001 -0.00036 0.00094 0.00058 2.60343 D61 0.53165 -0.00002 -0.00069 0.00085 0.00016 0.53181 D62 -1.64490 -0.00002 -0.00022 0.00093 0.00071 -1.64419 D63 -1.51200 -0.00001 -0.00090 0.00073 -0.00017 -1.51217 D64 2.69998 -0.00002 -0.00122 0.00063 -0.00059 2.69939 D65 0.52344 -0.00003 -0.00075 0.00071 -0.00004 0.52340 D66 -0.60482 0.00006 0.00023 -0.00022 0.00001 -0.60482 D67 1.47982 -0.00000 0.00025 -0.00066 -0.00041 1.47941 D68 -2.70681 -0.00009 -0.00009 -0.00091 -0.00100 -2.70782 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.013426 0.001800 NO RMS Displacement 0.003875 0.001200 NO Predicted change in Energy=-9.009997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012746 -0.002572 0.013995 2 6 0 -0.004750 -0.002986 1.537206 3 6 0 1.398054 -0.001089 2.143693 4 6 0 1.357335 0.071558 3.666046 5 1 0 2.367039 0.013282 4.074453 6 1 0 0.909048 1.013720 3.985658 7 1 0 0.764790 -0.751454 4.069318 8 6 0 -1.400714 0.007422 -0.579663 9 8 0 -2.438913 0.008083 0.046866 10 8 0 -1.350136 0.014568 -1.921648 11 6 0 -2.618734 0.023226 -2.630746 12 6 0 -2.317168 0.032999 -4.112432 13 1 0 -3.254660 0.039515 -4.672183 14 1 0 -1.746606 0.920643 -4.391569 15 1 0 -1.751254 -0.853502 -4.404351 16 1 0 -3.183963 -0.861753 -2.336137 17 1 0 -3.178964 0.907094 -2.323589 18 1 0 0.518578 0.868787 -0.377125 19 1 0 0.508962 -0.877593 -0.380835 20 8 0 2.163282 1.115307 1.648141 21 6 0 3.338583 0.624667 0.988179 22 6 0 3.457899 -0.802685 1.500120 23 8 0 2.091114 -1.171255 1.705687 24 1 0 4.019500 -0.853091 2.438229 25 1 0 3.893043 -1.492378 0.779033 26 1 0 4.185878 1.253453 1.261933 27 1 0 3.197563 0.654446 -0.096212 28 1 0 -0.535387 -0.878542 1.917674 29 1 0 -0.535163 0.873563 1.914883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523232 0.000000 3 C 2.554598 1.528296 0.000000 4 C 3.901294 2.528398 1.524630 0.000000 5 H 4.706479 3.473222 2.160318 1.090731 0.000000 6 H 4.201983 2.804217 2.159120 1.091230 1.770452 7 H 4.196550 2.750271 2.161505 1.091369 1.775401 8 C 1.509631 2.535736 3.905105 5.063299 5.988054 9 O 2.426413 2.854187 4.372538 5.245378 6.270459 10 O 2.352790 3.711339 4.907116 6.209346 7.054829 11 C 3.713017 4.919900 6.239427 7.447218 8.355700 12 C 4.726418 6.104668 7.276203 8.602801 9.432246 13 H 5.698424 7.008582 8.252609 9.528777 10.397491 14 H 4.823649 6.248001 7.310822 8.676437 9.456157 15 H 4.823720 6.251060 7.315848 8.697722 9.465821 16 H 4.039546 5.084059 6.465640 7.584238 8.524962 17 H 4.039397 5.080317 6.459915 7.559885 8.514223 18 H 1.092953 2.167608 2.807969 4.205511 4.895432 19 H 1.092580 2.169728 2.816378 4.242390 4.908737 20 O 2.941969 2.441976 1.441348 2.410582 2.672633 21 C 3.545965 3.445759 2.343595 3.376722 3.292838 22 C 3.859290 3.553988 2.302108 3.141323 2.912554 23 O 2.941746 2.405386 1.428800 2.434342 2.662764 24 H 4.781140 4.210595 2.772118 3.074026 2.481624 25 H 4.249705 4.240979 3.211107 4.148561 3.931348 26 H 4.556686 4.383580 3.181719 3.895805 3.571620 27 H 3.278704 3.654460 2.947055 4.228568 4.300617 28 H 2.159739 1.092214 2.135229 2.746250 3.724395 29 H 2.157292 1.091932 2.134174 2.700247 3.718414 6 7 8 9 10 6 H 0.000000 7 H 1.773034 0.000000 8 C 5.214383 5.184431 0.000000 9 O 5.266330 5.198147 1.212599 0.000000 10 O 6.403005 6.399326 1.342957 2.249561 0.000000 11 C 7.563274 7.545808 2.385532 2.683686 1.453353 12 C 8.772077 8.778090 3.649794 4.161154 2.394791 13 H 9.656280 9.653779 4.492980 4.789139 3.345635 14 H 8.788577 8.982740 3.935002 4.583858 2.660577 15 H 8.997553 8.839907 3.936027 4.585688 2.660499 16 H 7.761136 7.525601 2.649650 2.643940 2.074285 17 H 7.518631 7.692415 2.648181 2.641014 2.074312 18 H 4.382619 4.738846 2.113446 3.109233 2.570473 19 H 4.775290 4.459285 2.114154 3.107623 2.574160 20 O 2.654696 3.361945 4.346560 4.997021 5.128267 21 C 3.878001 4.244000 5.029916 5.886061 5.551883 22 C 3.996732 3.722397 5.346764 6.127127 5.957650 23 O 3.371893 2.742648 4.336469 4.966253 5.138670 24 H 3.943911 3.641966 6.263136 6.940557 6.970964 25 H 5.046504 4.600099 5.667391 6.548368 6.087322 26 H 4.267759 4.858488 6.012826 6.849466 6.505188 27 H 4.693404 5.024597 4.668674 5.675220 4.941987 28 H 3.153348 2.517177 2.787547 2.812373 4.025153 29 H 2.528536 2.995354 2.778874 2.804070 4.015099 11 12 13 14 15 11 C 0.000000 12 C 1.512095 0.000000 13 H 2.138255 1.091904 0.000000 14 H 2.160199 1.091499 1.768999 0.000000 15 H 2.160289 1.091494 1.769023 1.774196 0.000000 16 H 1.090626 2.169594 2.504873 3.076967 2.515995 17 H 1.090608 2.169491 2.504858 2.515625 3.076950 18 H 3.954302 4.763665 5.776896 4.609718 4.933250 19 H 3.956774 4.768753 5.781142 4.940367 4.614958 20 O 6.509162 7.377670 8.393921 7.197445 7.472112 21 C 6.996283 7.638967 8.709360 7.408673 7.561137 22 C 7.394028 8.096326 9.157787 8.047902 7.874048 23 O 6.512611 7.398222 8.409547 7.502044 7.224771 24 H 8.398130 9.156946 10.211175 9.112642 8.951117 25 H 7.505124 8.051082 9.118777 8.022682 7.689845 26 H 7.935310 8.524254 9.594216 8.201659 8.473226 27 H 6.375862 6.850437 7.934030 6.554827 6.732367 28 H 5.083468 6.353568 7.187732 6.671632 6.437932 29 H 5.072187 6.341184 7.175008 6.421927 6.662908 16 17 18 19 20 16 H 0.000000 17 H 1.768898 0.000000 18 H 4.532251 4.178756 0.000000 19 H 4.178655 4.534336 1.746411 0.000000 20 O 6.955305 6.660149 2.620597 3.290162 0.000000 21 C 7.470216 7.316146 3.142624 3.483926 1.434438 22 C 7.670377 7.848060 3.867490 3.498547 2.318758 23 O 6.652712 6.951857 3.312514 2.634960 2.288424 24 H 8.642021 8.808578 4.811189 4.502399 2.818577 25 H 7.757963 8.086842 4.277712 3.629774 3.247683 26 H 8.469637 8.198587 4.035291 4.556287 2.063767 27 H 6.931090 6.759078 2.702188 3.107528 2.079639 28 H 5.011003 5.307101 3.070848 2.524641 3.366140 29 H 5.300815 4.995544 2.522636 3.070353 2.722351 21 22 23 24 25 21 C 0.000000 22 C 1.521069 0.000000 23 O 2.301376 1.430456 0.000000 24 H 2.179464 1.094525 2.087227 0.000000 25 H 2.198419 1.088574 2.051526 1.782585 0.000000 26 H 1.090056 2.194171 3.234836 2.418447 2.803307 27 H 1.093927 2.176988 2.793609 3.061313 2.420454 28 H 4.258080 4.015774 2.651249 4.584606 4.613490 29 H 3.990820 4.350446 3.335022 4.898998 5.147508 26 27 28 29 26 H 0.000000 27 H 1.783292 0.000000 28 H 5.221661 4.510067 0.000000 29 H 4.781097 4.245675 1.752108 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -0.397775 0.026925 0.001505 2 6 0 0.694555 1.088547 -0.001546 3 6 0 2.110066 0.512776 -0.024102 4 6 0 3.166834 1.609156 -0.099533 5 1 0 4.166285 1.174527 -0.056071 6 1 0 3.070203 2.160723 -1.036133 7 1 0 3.048631 2.307635 0.730672 8 6 0 -1.793871 0.601200 0.011939 9 8 0 -2.074273 1.780869 0.024198 10 8 0 -2.715945 -0.375166 0.007053 11 6 0 -4.110752 0.033049 0.017431 12 6 0 -4.956676 -1.220239 0.006769 13 1 0 -6.012928 -0.943603 0.014400 14 1 0 -4.766037 -1.815517 -0.888033 15 1 0 -4.758501 -1.835855 0.886031 16 1 0 -4.286646 0.635386 0.909461 17 1 0 -4.294044 0.655266 -0.859310 18 1 0 -0.314339 -0.618963 -0.876227 19 1 0 -0.304122 -0.629170 0.870124 20 8 0 2.280125 -0.371125 -1.149839 21 6 0 2.638230 -1.676090 -0.673982 22 6 0 3.103086 -1.414312 0.750460 23 8 0 2.296281 -0.298260 1.137368 24 1 0 4.166410 -1.158031 0.791060 25 1 0 2.901245 -2.235729 1.435680 26 1 0 3.420116 -2.083517 -1.314981 27 1 0 1.765444 -2.335083 -0.699427 28 1 0 0.604048 1.726447 0.880397 29 1 0 0.582549 1.738846 -0.871535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7145806 0.3290915 0.2979080 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 850.6431442838 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379806/Gau-543561.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000200 -0.000019 -0.000043 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. Inv3: Mode=1 IEnd= 13610700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 893. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 527 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 893. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1699 1667. Error on total polarization charges = 0.01573 SCF Done: E(RB3LYP) = -653.713624487 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000035486 0.000033169 0.000045906 2 6 0.000027723 -0.000021059 0.000028890 3 6 0.000040319 0.000024615 -0.000137281 4 6 -0.000055216 0.000017595 0.000000003 5 1 0.000006185 0.000006562 0.000001416 6 1 0.000024478 0.000012931 -0.000005779 7 1 0.000014819 -0.000007175 -0.000007126 8 6 -0.000242912 -0.000076115 -0.000185662 9 8 0.000155925 0.000028090 -0.000007407 10 8 0.000108286 0.000018758 0.000139966 11 6 -0.000079431 0.000007573 -0.000086476 12 6 -0.000007970 -0.000001236 0.000049560 13 1 -0.000002173 -0.000002166 -0.000008066 14 1 0.000006634 -0.000008940 0.000000250 15 1 0.000005339 0.000003462 0.000002259 16 1 -0.000011299 0.000020264 0.000035104 17 1 -0.000010658 -0.000023824 0.000032835 18 1 0.000027510 0.000003183 -0.000000606 19 1 0.000013053 -0.000010865 -0.000001473 20 8 0.000137992 0.000002351 0.000111441 21 6 -0.000083908 -0.000049653 0.000079900 22 6 -0.000125276 0.000064703 -0.000063696 23 8 0.000057278 -0.000028391 0.000001216 24 1 0.000010742 -0.000007903 0.000030938 25 1 0.000003362 -0.000035748 0.000017827 26 1 -0.000026670 0.000052999 -0.000035841 27 1 -0.000005081 -0.000025316 -0.000037340 28 1 -0.000010430 0.000015340 -0.000001690 29 1 -0.000014108 -0.000013203 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242912 RMS 0.000058246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147151 RMS 0.000031030 Search for a local minimum. Step number 5 out of a maximum of 161 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 1 2 3 4 5 DE= -1.05D-05 DEPred=-9.01D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 4.2426D-01 3.7029D-02 Trust test= 1.17D+00 RLast= 1.23D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00413 0.00435 0.00460 0.00593 0.00622 Eigenvalues --- 0.00781 0.01063 0.01338 0.02347 0.03504 Eigenvalues --- 0.03929 0.04595 0.04831 0.05037 0.05095 Eigenvalues --- 0.05176 0.05261 0.05431 0.05452 0.05649 Eigenvalues --- 0.05653 0.05685 0.05715 0.05872 0.05989 Eigenvalues --- 0.07963 0.08574 0.09550 0.09710 0.10215 Eigenvalues --- 0.10982 0.11163 0.11283 0.11970 0.12340 Eigenvalues --- 0.13287 0.13611 0.14709 0.15925 0.15998 Eigenvalues --- 0.16000 0.16000 0.16024 0.16051 0.19769 Eigenvalues --- 0.21620 0.21962 0.21970 0.22046 0.23262 Eigenvalues --- 0.24972 0.26579 0.27617 0.29347 0.29970 Eigenvalues --- 0.30322 0.31023 0.31189 0.33257 0.34143 Eigenvalues --- 0.34341 0.34485 0.34520 0.34582 0.34597 Eigenvalues --- 0.34607 0.34638 0.34649 0.34659 0.34668 Eigenvalues --- 0.34699 0.34715 0.34734 0.34900 0.35737 Eigenvalues --- 0.37308 0.37984 0.39532 0.40752 0.50878 Eigenvalues --- 0.94255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.58013640D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01657 -0.67704 -0.09320 -0.15578 -0.09054 Iteration 1 RMS(Cart)= 0.00220290 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87849 0.00000 -0.00081 0.00085 0.00005 2.87854 R2 2.85279 0.00007 0.00018 0.00024 0.00041 2.85320 R3 2.06538 0.00002 0.00023 -0.00015 0.00008 2.06546 R4 2.06468 0.00002 0.00024 -0.00015 0.00009 2.06477 R5 2.88806 -0.00003 0.00053 -0.00064 -0.00011 2.88796 R6 2.06398 -0.00001 -0.00012 0.00009 -0.00003 2.06396 R7 2.06345 -0.00000 -0.00009 0.00006 -0.00002 2.06343 R8 2.88113 -0.00001 0.00017 -0.00018 -0.00001 2.88112 R9 2.72375 -0.00003 -0.00023 0.00011 -0.00012 2.72363 R10 2.70004 -0.00001 -0.00010 0.00011 0.00001 2.70005 R11 2.06118 0.00000 -0.00005 0.00007 0.00002 2.06120 R12 2.06213 -0.00000 -0.00006 0.00006 -0.00000 2.06212 R13 2.06239 -0.00000 0.00004 -0.00005 -0.00000 2.06238 R14 2.29148 -0.00014 0.00025 -0.00037 -0.00012 2.29136 R15 2.53782 -0.00015 -0.00167 0.00102 -0.00065 2.53717 R16 2.74644 0.00006 0.00058 -0.00006 0.00051 2.74695 R17 2.85745 -0.00003 0.00019 -0.00040 -0.00021 2.85724 R18 2.06098 -0.00000 -0.00020 0.00016 -0.00004 2.06094 R19 2.06095 -0.00001 -0.00021 0.00016 -0.00006 2.06089 R20 2.06340 0.00000 0.00041 -0.00038 0.00003 2.06343 R21 2.06263 -0.00000 -0.00018 0.00017 -0.00001 2.06263 R22 2.06262 0.00000 -0.00017 0.00017 -0.00001 2.06262 R23 2.71069 -0.00010 0.00024 -0.00053 -0.00030 2.71040 R24 2.87440 -0.00003 -0.00089 0.00054 -0.00035 2.87405 R25 2.05991 0.00000 0.00016 -0.00017 -0.00001 2.05990 R26 2.06722 0.00003 0.00005 0.00010 0.00015 2.06738 R27 2.70317 -0.00009 0.00023 -0.00043 -0.00020 2.70297 R28 2.06835 0.00003 0.00008 0.00007 0.00015 2.06850 R29 2.05711 0.00001 0.00022 -0.00018 0.00004 2.05715 A1 1.98021 -0.00006 -0.00061 0.00021 -0.00039 1.97981 A2 1.93426 0.00001 -0.00018 0.00022 0.00004 1.93430 A3 1.93761 0.00001 -0.00019 0.00018 -0.00001 1.93760 A4 1.87649 0.00004 0.00063 -0.00031 0.00032 1.87681 A5 1.87781 0.00002 0.00046 -0.00025 0.00020 1.87801 A6 1.85152 -0.00001 -0.00003 -0.00010 -0.00013 1.85139 A7 1.98412 -0.00000 -0.00014 0.00021 0.00007 1.98418 A8 1.92411 -0.00000 -0.00039 0.00037 -0.00002 1.92409 A9 1.92102 -0.00000 -0.00030 0.00028 -0.00002 1.92100 A10 1.88462 0.00001 0.00052 -0.00042 0.00010 1.88472 A11 1.88348 0.00001 0.00064 -0.00048 0.00016 1.88364 A12 1.86192 -0.00001 -0.00029 -0.00000 -0.00029 1.86163 A13 1.95173 -0.00001 0.00002 -0.00029 -0.00027 1.95146 A14 1.93033 0.00002 0.00044 -0.00003 0.00041 1.93074 A15 1.89923 -0.00002 0.00001 -0.00020 -0.00019 1.89904 A16 1.89713 -0.00003 -0.00048 0.00017 -0.00031 1.89682 A17 1.93700 0.00001 -0.00022 0.00025 0.00003 1.93703 A18 1.84567 0.00002 0.00025 0.00012 0.00037 1.84604 A19 1.92475 0.00000 0.00029 -0.00038 -0.00008 1.92466 A20 1.92257 -0.00000 0.00008 -0.00006 0.00001 1.92258 A21 1.92573 -0.00001 -0.00008 0.00006 -0.00002 1.92571 A22 1.89310 -0.00001 -0.00037 0.00018 -0.00018 1.89292 A23 1.90070 0.00000 -0.00023 0.00017 -0.00006 1.90065 A24 1.89634 0.00002 0.00030 0.00003 0.00033 1.89667 A25 2.19444 -0.00011 -0.00174 0.00090 -0.00090 2.19354 A26 1.93732 0.00005 0.00119 -0.00064 0.00049 1.93781 A27 2.15143 0.00006 0.00073 -0.00026 0.00041 2.15184 A28 2.04284 -0.00009 -0.00170 0.00131 -0.00039 2.04245 A29 1.87974 -0.00005 -0.00024 -0.00007 -0.00032 1.87942 A30 1.89204 0.00000 -0.00069 0.00056 -0.00014 1.89190 A31 1.89210 0.00000 -0.00064 0.00053 -0.00011 1.89199 A32 1.95336 0.00004 0.00090 -0.00044 0.00046 1.95382 A33 1.95323 0.00004 0.00093 -0.00045 0.00047 1.95371 A34 1.89159 -0.00004 -0.00034 -0.00005 -0.00039 1.89120 A35 1.90830 0.00002 0.00039 -0.00012 0.00027 1.90857 A36 1.93917 -0.00000 -0.00002 -0.00004 -0.00007 1.93911 A37 1.93930 -0.00000 -0.00001 -0.00006 -0.00007 1.93923 A38 1.88900 -0.00000 -0.00004 0.00007 0.00003 1.88903 A39 1.88904 -0.00000 -0.00005 0.00008 0.00003 1.88906 A40 1.89766 -0.00001 -0.00027 0.00008 -0.00019 1.89748 A41 1.90525 -0.00002 -0.00045 -0.00001 -0.00048 1.90477 A42 1.80328 0.00001 -0.00023 -0.00017 -0.00041 1.80286 A43 1.90078 -0.00005 -0.00122 0.00066 -0.00056 1.90022 A44 1.91892 0.00002 0.00001 0.00031 0.00033 1.91925 A45 1.97774 0.00005 0.00114 -0.00025 0.00089 1.97863 A46 1.94904 -0.00002 -0.00021 0.00003 -0.00018 1.94886 A47 1.91075 -0.00001 0.00041 -0.00050 -0.00009 1.91066 A48 1.78769 0.00002 -0.00026 0.00004 -0.00023 1.78746 A49 1.95189 -0.00001 0.00002 0.00002 0.00004 1.95193 A50 1.98553 0.00004 0.00090 -0.00034 0.00056 1.98609 A51 1.93395 -0.00000 -0.00029 0.00025 -0.00004 1.93391 A52 1.89009 -0.00003 -0.00089 0.00064 -0.00025 1.88984 A53 1.91077 -0.00001 0.00041 -0.00051 -0.00010 1.91067 A54 1.87183 -0.00003 -0.00015 -0.00004 -0.00020 1.87163 D1 -3.13302 -0.00000 0.00021 -0.00020 0.00001 -3.13301 D2 1.03132 -0.00001 -0.00007 -0.00008 -0.00014 1.03118 D3 -1.01793 0.00000 0.00072 -0.00047 0.00025 -1.01768 D4 -1.01999 0.00000 0.00047 -0.00029 0.00018 -1.01981 D5 -3.13883 -0.00000 0.00019 -0.00016 0.00003 -3.13881 D6 1.09510 0.00001 0.00097 -0.00056 0.00042 1.09551 D7 1.03295 0.00000 0.00020 -0.00016 0.00004 1.03299 D8 -1.08590 -0.00001 -0.00008 -0.00003 -0.00011 -1.08601 D9 -3.13515 0.00001 0.00070 -0.00042 0.00028 -3.13487 D10 -0.00667 0.00001 0.00014 -0.00030 -0.00016 -0.00682 D11 3.13586 -0.00002 -0.00078 -0.00003 -0.00081 3.13504 D12 -2.15186 0.00002 0.00032 -0.00050 -0.00018 -2.15204 D13 0.99067 -0.00001 -0.00061 -0.00023 -0.00084 0.98983 D14 2.14375 0.00001 -0.00017 -0.00011 -0.00029 2.14346 D15 -0.99691 -0.00002 -0.00110 0.00015 -0.00094 -0.99786 D16 3.08990 -0.00001 0.00010 -0.00079 -0.00069 3.08920 D17 0.97289 0.00002 0.00039 -0.00079 -0.00040 0.97249 D18 -1.04730 -0.00001 -0.00017 -0.00081 -0.00097 -1.04827 D19 -1.05257 -0.00001 -0.00012 -0.00049 -0.00061 -1.05318 D20 3.11361 0.00002 0.00017 -0.00049 -0.00032 3.11329 D21 1.09342 -0.00001 -0.00039 -0.00050 -0.00089 1.09253 D22 0.95396 -0.00001 0.00012 -0.00094 -0.00083 0.95313 D23 -1.16305 0.00001 0.00041 -0.00094 -0.00054 -1.16358 D24 3.09994 -0.00001 -0.00014 -0.00096 -0.00110 3.09884 D25 3.08464 -0.00001 0.00014 -0.00044 -0.00030 3.08434 D26 -1.10952 -0.00002 -0.00008 -0.00049 -0.00057 -1.11010 D27 0.98414 -0.00000 0.00029 -0.00045 -0.00017 0.98398 D28 -1.06245 -0.00000 0.00038 -0.00055 -0.00017 -1.06263 D29 1.02657 -0.00001 0.00016 -0.00060 -0.00045 1.02613 D30 3.12024 0.00000 0.00052 -0.00056 -0.00004 3.12020 D31 0.96026 0.00002 0.00027 -0.00016 0.00011 0.96037 D32 3.04928 0.00001 0.00005 -0.00021 -0.00016 3.04912 D33 -1.14024 0.00002 0.00042 -0.00017 0.00025 -1.13999 D34 -2.10945 0.00003 0.00287 0.00137 0.00424 -2.10520 D35 2.02473 0.00004 0.00288 0.00164 0.00452 2.02925 D36 -0.05610 0.00003 0.00325 0.00119 0.00444 -0.05166 D37 2.50085 0.00001 -0.00105 -0.00084 -0.00189 2.49896 D38 -1.62753 -0.00001 -0.00116 -0.00118 -0.00234 -1.62987 D39 0.42677 -0.00002 -0.00170 -0.00077 -0.00247 0.42429 D40 3.14052 0.00001 0.00047 -0.00016 0.00031 3.14083 D41 -0.00017 -0.00001 -0.00043 0.00010 -0.00033 -0.00050 D42 3.13964 -0.00000 -0.00040 0.00006 -0.00035 3.13929 D43 -1.02685 0.00002 0.00013 -0.00019 -0.00006 -1.02691 D44 1.02307 -0.00002 -0.00101 0.00034 -0.00067 1.02240 D45 3.14146 -0.00000 -0.00007 0.00001 -0.00006 3.14140 D46 -1.05785 0.00001 0.00011 -0.00000 0.00011 -1.05774 D47 1.05744 -0.00001 -0.00025 0.00003 -0.00022 1.05722 D48 1.06351 0.00000 0.00041 -0.00036 0.00004 1.06355 D49 -3.13580 0.00001 0.00059 -0.00038 0.00021 -3.13559 D50 -1.02050 -0.00000 0.00023 -0.00035 -0.00012 -1.02063 D51 -1.06378 -0.00000 -0.00046 0.00034 -0.00012 -1.06390 D52 1.02009 0.00000 -0.00028 0.00033 0.00005 1.02014 D53 3.13539 -0.00001 -0.00064 0.00036 -0.00028 3.13511 D54 -0.30584 -0.00002 -0.00357 -0.00100 -0.00457 -0.31041 D55 -2.41302 -0.00006 -0.00418 -0.00094 -0.00511 -2.41813 D56 1.77663 -0.00003 -0.00394 -0.00091 -0.00485 1.77178 D57 0.54941 0.00002 0.00247 0.00059 0.00306 0.55247 D58 -1.52221 0.00002 0.00295 0.00027 0.00322 -1.51899 D59 2.58498 0.00002 0.00167 0.00121 0.00288 2.58786 D60 2.60343 0.00000 0.00143 0.00115 0.00257 2.60601 D61 0.53181 0.00000 0.00191 0.00083 0.00274 0.53454 D62 -1.64419 -0.00000 0.00063 0.00177 0.00240 -1.64179 D63 -1.51217 0.00001 0.00269 0.00031 0.00300 -1.50917 D64 2.69939 0.00001 0.00317 -0.00001 0.00316 2.70255 D65 0.52340 0.00000 0.00189 0.00093 0.00282 0.52622 D66 -0.60482 0.00001 -0.00047 0.00019 -0.00028 -0.60510 D67 1.47941 0.00001 -0.00073 0.00035 -0.00038 1.47903 D68 -2.70782 -0.00002 -0.00097 0.00028 -0.00069 -2.70851 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.013033 0.001800 NO RMS Displacement 0.002203 0.001200 NO Predicted change in Energy=-6.772825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011096 -0.003158 0.013802 2 6 0 -0.004065 -0.003590 1.537043 3 6 0 1.398263 -0.001075 2.144487 4 6 0 1.356053 0.072518 3.666749 5 1 0 2.365391 0.014368 4.076106 6 1 0 0.907816 1.015044 3.985350 7 1 0 0.763125 -0.750257 4.069936 8 6 0 -1.399127 0.006244 -0.580275 9 8 0 -2.436860 0.006280 0.046907 10 8 0 -1.348899 0.014457 -1.921921 11 6 0 -2.618193 0.023097 -2.630331 12 6 0 -2.317130 0.034662 -4.111995 13 1 0 -3.254665 0.041143 -4.671701 14 1 0 -1.747114 0.922926 -4.390261 15 1 0 -1.750569 -0.851081 -4.404943 16 1 0 -3.182683 -0.862426 -2.336018 17 1 0 -3.178809 0.906116 -2.321547 18 1 0 0.520253 0.868370 -0.377026 19 1 0 0.511245 -0.878003 -0.380716 20 8 0 2.163945 1.115143 1.649422 21 6 0 3.336641 0.623519 0.985906 22 6 0 3.457736 -0.802548 1.500444 23 8 0 2.091484 -1.171664 1.707845 24 1 0 4.020124 -0.850639 2.438294 25 1 0 3.892667 -1.493739 0.780631 26 1 0 4.184383 1.253688 1.255036 27 1 0 3.191592 0.650756 -0.098102 28 1 0 -0.534682 -0.879305 1.917132 29 1 0 -0.535314 0.872587 1.914370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523257 0.000000 3 C 2.554626 1.528240 0.000000 4 C 3.901133 2.528114 1.524624 0.000000 5 H 4.706411 3.472965 2.160261 1.090742 0.000000 6 H 4.201705 2.804167 2.159123 1.091228 1.770343 7 H 4.196402 2.749843 2.161487 1.091367 1.775372 8 C 1.509850 2.535612 3.905096 5.062867 5.987783 9 O 2.426008 2.852910 4.371277 5.243456 6.268662 10 O 2.353094 3.711244 4.907424 6.209135 7.054947 11 C 3.713366 4.919490 6.239502 7.446495 8.355386 12 C 4.726672 6.104372 7.276605 8.602474 9.432466 13 H 5.698828 7.008345 8.252995 9.528349 10.397589 14 H 4.823605 6.247366 7.310959 8.675728 9.456086 15 H 4.823904 6.251056 7.316603 8.698065 9.466695 16 H 4.039673 5.083484 6.465440 7.583366 8.524390 17 H 4.039188 5.078905 6.458951 7.557747 8.512540 18 H 1.092996 2.167690 2.808000 4.205241 4.895328 19 H 1.092629 2.169779 2.816461 4.242542 4.908915 20 O 2.942219 2.442225 1.441285 2.410263 2.672281 21 C 3.541899 3.443448 2.343020 3.378351 3.296018 22 C 3.857709 3.552989 2.301864 3.142561 2.914551 23 O 2.942113 2.405181 1.428808 2.434370 2.662773 24 H 4.779866 4.209969 2.771685 3.075483 2.483709 25 H 4.248437 4.239955 3.210950 4.149367 3.932825 26 H 4.552182 4.382165 3.182455 3.900125 3.578140 27 H 3.270678 3.648848 2.944507 4.228199 4.302513 28 H 2.159732 1.092199 2.135240 2.746271 3.724277 29 H 2.157288 1.091920 2.134235 2.699669 3.718028 6 7 8 9 10 6 H 0.000000 7 H 1.773240 0.000000 8 C 5.213884 5.183829 0.000000 9 O 5.264579 5.195865 1.212536 0.000000 10 O 6.402326 6.399045 1.342611 2.249446 0.000000 11 C 7.562005 7.544863 2.385191 2.683424 1.453625 12 C 8.770884 8.777702 3.649189 4.160721 2.394641 13 H 9.655012 9.653246 4.492661 4.789079 3.345735 14 H 8.786808 8.981969 3.934133 4.583061 2.660187 15 H 8.997024 8.840384 3.935302 4.585305 2.660055 16 H 7.759946 7.524508 2.649205 2.643715 2.074407 17 H 7.515937 7.689829 2.647464 2.640031 2.074446 18 H 4.382013 4.738608 2.113905 3.109250 2.570914 19 H 4.775293 4.459603 2.114530 3.107433 2.575254 20 O 2.654136 3.361682 4.347032 4.996503 5.128944 21 C 3.879323 4.245172 5.026077 5.881838 5.548035 22 C 3.997560 3.723701 5.345339 6.124804 5.956829 23 O 3.371912 2.742553 4.336741 4.965095 5.139875 24 H 3.944694 3.644225 6.262131 6.938709 6.970385 25 H 5.047132 4.600687 5.666136 6.546092 6.087072 26 H 4.271703 4.862557 6.008333 6.845177 6.499689 27 H 4.692858 5.023229 4.660750 5.667084 4.934293 28 H 3.153868 2.517045 2.787204 2.810745 4.024933 29 H 2.528216 2.994333 2.778484 2.802460 4.014403 11 12 13 14 15 11 C 0.000000 12 C 1.511986 0.000000 13 H 2.138367 1.091918 0.000000 14 H 2.160052 1.091496 1.769027 0.000000 15 H 2.160140 1.091490 1.769047 1.774072 0.000000 16 H 1.090605 2.169803 2.505401 3.077053 2.516253 17 H 1.090578 2.169706 2.505425 2.515871 3.077036 18 H 3.954961 4.764012 5.777417 4.609772 4.933281 19 H 3.958046 4.770231 5.782686 4.941658 4.616376 20 O 6.509815 7.378441 8.394724 7.197993 7.472937 21 C 6.992691 7.635474 8.705917 7.405227 7.557473 22 C 7.393369 8.096262 9.157702 8.047865 7.874159 23 O 6.513699 7.400110 8.411350 7.503935 7.227054 24 H 8.397715 9.157009 10.211261 9.112395 8.951580 25 H 7.505115 8.052041 9.119656 8.024059 7.690858 26 H 7.930036 8.518257 9.588321 8.195208 8.466939 27 H 6.368653 6.843751 7.927399 6.548857 6.725277 28 H 5.082791 6.353175 7.187368 6.670925 6.437997 29 H 5.070929 6.339878 7.173736 6.420231 6.661951 16 17 18 19 20 16 H 0.000000 17 H 1.768605 0.000000 18 H 4.532663 4.179192 0.000000 19 H 4.179539 4.535019 1.746400 0.000000 20 O 6.955641 6.660128 2.620899 3.290214 0.000000 21 C 7.466243 7.312332 3.138403 3.479237 1.434282 22 C 7.669236 7.846711 3.865962 3.496608 2.318109 23 O 6.653216 6.951917 3.313185 2.635428 2.288701 24 H 8.641447 8.807208 4.809377 4.501089 2.816384 25 H 7.757102 8.086321 4.277020 3.627930 3.248006 26 H 8.464470 8.193250 4.029633 4.551015 2.063226 27 H 6.923104 6.752105 2.694662 3.098586 2.079796 28 H 5.010137 5.305237 3.070898 2.524692 3.366316 29 H 5.299492 4.993214 2.522843 3.070386 2.723056 21 22 23 24 25 21 C 0.000000 22 C 1.520882 0.000000 23 O 2.300934 1.430352 0.000000 24 H 2.179386 1.094603 2.087167 0.000000 25 H 2.198655 1.088596 2.051272 1.782602 0.000000 26 H 1.090050 2.194618 3.235366 2.419767 2.803304 27 H 1.094008 2.176758 2.791576 3.061692 2.421267 28 H 4.255914 4.014837 2.650665 4.584614 4.612004 29 H 3.989502 4.349926 3.334919 4.898573 5.147026 26 27 28 29 26 H 0.000000 27 H 1.783295 0.000000 28 H 5.220881 4.504151 0.000000 29 H 4.780743 4.241354 1.751893 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -0.397135 0.025841 0.001880 2 6 0 0.694825 1.087877 -0.001562 3 6 0 2.110522 0.512735 -0.024645 4 6 0 3.166458 1.609813 -0.101435 5 1 0 4.166217 1.175858 -0.058025 6 1 0 3.069220 2.160359 -1.038569 7 1 0 3.048170 2.308809 0.728320 8 6 0 -1.793414 0.600241 0.012820 9 8 0 -2.072698 1.780108 0.025332 10 8 0 -2.715765 -0.375383 0.007254 11 6 0 -4.110458 0.034188 0.017625 12 6 0 -4.957076 -1.218488 0.005646 13 1 0 -6.013251 -0.941504 0.013297 14 1 0 -4.766429 -1.813104 -0.889591 15 1 0 -4.759294 -1.835047 0.884331 16 1 0 -4.285814 0.636124 0.910005 17 1 0 -4.292745 0.657577 -0.858456 18 1 0 -0.313710 -0.620168 -0.875817 19 1 0 -0.302934 -0.630229 0.870522 20 8 0 2.280931 -0.371565 -1.149935 21 6 0 2.634370 -1.677108 -0.672651 22 6 0 3.102482 -1.414431 0.750357 23 8 0 2.297692 -0.297137 1.137494 24 1 0 4.166218 -1.159148 0.788473 25 1 0 2.901245 -2.234538 1.437357 26 1 0 3.413098 -2.088501 -1.314950 27 1 0 1.758884 -2.332752 -0.695224 28 1 0 0.604297 1.725808 0.880337 29 1 0 0.582100 1.738272 -0.871371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7149926 0.3291679 0.2979782 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 850.7124932092 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379806/Gau-543561.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000124 -0.000039 0.000097 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. Inv3: Mode=1 IEnd= 13623483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 887. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2006 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 887. Iteration 1 A^-1*A deviation from orthogonality is 5.79D-15 for 1701 1668. Error on total polarization charges = 0.01573 SCF Done: E(RB3LYP) = -653.713626038 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000016854 -0.000002158 -0.000024784 2 6 -0.000002726 -0.000004958 -0.000010168 3 6 -0.000134095 0.000021399 -0.000016200 4 6 0.000011967 0.000012112 0.000004425 5 1 0.000010050 -0.000002812 -0.000004988 6 1 -0.000000129 0.000000027 -0.000003408 7 1 0.000000860 0.000013314 -0.000002572 8 6 0.000023072 0.000025684 0.000084561 9 8 -0.000032458 -0.000008814 -0.000014739 10 8 -0.000013911 -0.000006160 -0.000029725 11 6 -0.000001324 0.000000107 -0.000014406 12 6 -0.000014042 -0.000002130 0.000000671 13 1 0.000002938 -0.000001815 0.000006379 14 1 -0.000002789 0.000000998 -0.000001170 15 1 -0.000004121 -0.000006445 0.000000353 16 1 0.000004128 -0.000010955 0.000003865 17 1 0.000005872 0.000011637 0.000003086 18 1 -0.000017177 -0.000006268 0.000000137 19 1 -0.000013203 -0.000000236 0.000005074 20 8 0.000084040 -0.000029075 0.000093954 21 6 -0.000014785 0.000017184 -0.000009173 22 6 0.000008146 -0.000029144 -0.000043845 23 8 0.000046084 0.000022697 0.000022208 24 1 0.000001474 0.000011484 -0.000000440 25 1 0.000022768 0.000009318 0.000000032 26 1 0.000001394 -0.000005225 -0.000026960 27 1 0.000011085 -0.000031908 -0.000010004 28 1 0.000002826 -0.000007126 -0.000005185 29 1 -0.000002799 0.000009267 -0.000006980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134095 RMS 0.000026009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053328 RMS 0.000014351 Search for a local minimum. Step number 6 out of a maximum of 161 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 1 2 3 4 5 6 DE= -1.55D-06 DEPred=-6.77D-07 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 4.2426D-01 4.6060D-02 Trust test= 2.29D+00 RLast= 1.54D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00339 0.00425 0.00441 0.00461 0.00593 Eigenvalues --- 0.00626 0.01062 0.01224 0.02347 0.03503 Eigenvalues --- 0.03933 0.04583 0.04831 0.05036 0.05098 Eigenvalues --- 0.05215 0.05258 0.05446 0.05481 0.05645 Eigenvalues --- 0.05652 0.05685 0.05715 0.05870 0.06012 Eigenvalues --- 0.07848 0.08572 0.09507 0.09715 0.10459 Eigenvalues --- 0.10983 0.11210 0.11775 0.11967 0.12348 Eigenvalues --- 0.13303 0.13612 0.14562 0.15941 0.15997 Eigenvalues --- 0.16000 0.16002 0.16032 0.16085 0.19797 Eigenvalues --- 0.21699 0.21925 0.22033 0.22350 0.24640 Eigenvalues --- 0.25024 0.27636 0.28632 0.29570 0.30015 Eigenvalues --- 0.30619 0.30991 0.31284 0.33279 0.34146 Eigenvalues --- 0.34381 0.34502 0.34521 0.34581 0.34600 Eigenvalues --- 0.34615 0.34638 0.34649 0.34658 0.34668 Eigenvalues --- 0.34702 0.34717 0.34789 0.35055 0.36094 Eigenvalues --- 0.37364 0.37839 0.39841 0.40837 0.54322 Eigenvalues --- 0.95435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-8.80143504D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74794 -0.57097 -0.13977 -0.01536 -0.00280 RFO-DIIS coefs: -0.01905 Iteration 1 RMS(Cart)= 0.00178948 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87854 0.00000 -0.00006 0.00002 -0.00004 2.87849 R2 2.85320 0.00000 0.00038 -0.00019 0.00019 2.85340 R3 2.06546 -0.00001 0.00010 -0.00009 0.00001 2.06547 R4 2.06477 -0.00001 0.00011 -0.00008 0.00003 2.06480 R5 2.88796 0.00004 -0.00002 0.00015 0.00013 2.88808 R6 2.06396 0.00000 -0.00004 0.00004 -0.00001 2.06395 R7 2.06343 0.00001 -0.00003 0.00004 0.00000 2.06343 R8 2.88112 -0.00000 0.00005 -0.00006 -0.00001 2.88111 R9 2.72363 0.00001 -0.00013 0.00013 -0.00001 2.72362 R10 2.70005 0.00003 -0.00001 0.00016 0.00015 2.70020 R11 2.06120 0.00001 0.00001 0.00001 0.00002 2.06123 R12 2.06212 -0.00000 -0.00002 0.00001 -0.00001 2.06211 R13 2.06238 -0.00001 0.00000 -0.00003 -0.00002 2.06236 R14 2.29136 0.00002 -0.00015 0.00014 -0.00001 2.29135 R15 2.53717 0.00005 -0.00059 0.00028 -0.00031 2.53686 R16 2.74695 -0.00000 0.00042 -0.00018 0.00024 2.74719 R17 2.85724 0.00000 -0.00011 0.00004 -0.00007 2.85717 R18 2.06094 0.00001 -0.00005 0.00004 -0.00001 2.06093 R19 2.06089 0.00001 -0.00006 0.00004 -0.00002 2.06087 R20 2.06343 -0.00001 0.00009 -0.00008 0.00001 2.06344 R21 2.06263 0.00000 -0.00003 0.00003 -0.00000 2.06263 R22 2.06262 0.00000 -0.00003 0.00003 -0.00000 2.06262 R23 2.71040 0.00002 -0.00028 0.00018 -0.00010 2.71030 R24 2.87405 -0.00002 -0.00039 0.00003 -0.00035 2.87370 R25 2.05990 -0.00001 0.00004 -0.00006 -0.00002 2.05988 R26 2.06738 0.00000 0.00015 -0.00007 0.00009 2.06746 R27 2.70297 0.00002 -0.00021 0.00020 -0.00001 2.70296 R28 2.06850 0.00000 0.00015 -0.00008 0.00007 2.06857 R29 2.05715 0.00000 0.00008 -0.00005 0.00004 2.05718 A1 1.97981 0.00002 -0.00045 0.00029 -0.00016 1.97965 A2 1.93430 0.00000 0.00001 0.00002 0.00003 1.93433 A3 1.93760 -0.00000 -0.00005 0.00003 -0.00001 1.93759 A4 1.87681 -0.00001 0.00036 -0.00027 0.00009 1.87690 A5 1.87801 -0.00001 0.00026 -0.00022 0.00003 1.87804 A6 1.85139 0.00001 -0.00008 0.00012 0.00004 1.85143 A7 1.98418 0.00003 0.00004 0.00016 0.00020 1.98438 A8 1.92409 -0.00001 -0.00010 -0.00006 -0.00016 1.92393 A9 1.92100 -0.00002 -0.00009 -0.00004 -0.00013 1.92087 A10 1.88472 -0.00001 0.00018 -0.00017 0.00001 1.88473 A11 1.88364 -0.00000 0.00026 -0.00009 0.00017 1.88381 A12 1.86163 0.00001 -0.00031 0.00021 -0.00010 1.86153 A13 1.95146 -0.00001 -0.00017 0.00014 -0.00004 1.95142 A14 1.93074 0.00004 0.00039 0.00015 0.00053 1.93128 A15 1.89904 0.00001 -0.00013 0.00018 0.00005 1.89909 A16 1.89682 -0.00001 -0.00029 -0.00012 -0.00040 1.89642 A17 1.93703 0.00000 0.00001 -0.00011 -0.00010 1.93693 A18 1.84604 -0.00003 0.00023 -0.00027 -0.00004 1.84600 A19 1.92466 -0.00001 0.00001 -0.00006 -0.00006 1.92460 A20 1.92258 -0.00000 0.00001 -0.00000 0.00000 1.92259 A21 1.92571 0.00000 -0.00002 -0.00000 -0.00002 1.92569 A22 1.89292 0.00001 -0.00024 0.00020 -0.00003 1.89289 A23 1.90065 0.00000 -0.00010 0.00009 -0.00000 1.90064 A24 1.89667 -0.00000 0.00034 -0.00023 0.00012 1.89679 A25 2.19354 0.00005 -0.00095 0.00070 -0.00026 2.19328 A26 1.93781 -0.00004 0.00055 -0.00042 0.00012 1.93793 A27 2.15184 -0.00002 0.00043 -0.00028 0.00014 2.15198 A28 2.04245 0.00003 -0.00059 0.00039 -0.00020 2.04224 A29 1.87942 0.00002 -0.00025 0.00015 -0.00010 1.87932 A30 1.89190 -0.00001 -0.00014 -0.00005 -0.00020 1.89171 A31 1.89199 -0.00001 -0.00012 -0.00006 -0.00018 1.89181 A32 1.95382 -0.00000 0.00047 -0.00021 0.00026 1.95407 A33 1.95371 -0.00000 0.00049 -0.00022 0.00027 1.95398 A34 1.89120 0.00001 -0.00048 0.00040 -0.00007 1.89112 A35 1.90857 -0.00000 0.00035 -0.00023 0.00012 1.90869 A36 1.93911 0.00000 -0.00008 0.00006 -0.00001 1.93909 A37 1.93923 0.00000 -0.00008 0.00007 -0.00001 1.93922 A38 1.88903 -0.00000 0.00002 -0.00003 -0.00001 1.88902 A39 1.88906 -0.00000 0.00002 -0.00003 -0.00001 1.88906 A40 1.89748 0.00000 -0.00023 0.00015 -0.00008 1.89740 A41 1.90477 0.00002 -0.00036 0.00022 -0.00015 1.90462 A42 1.80286 0.00000 -0.00035 -0.00002 -0.00037 1.80249 A43 1.90022 0.00000 -0.00055 0.00031 -0.00024 1.89998 A44 1.91925 0.00002 0.00031 0.00011 0.00042 1.91967 A45 1.97863 -0.00000 0.00085 -0.00037 0.00048 1.97911 A46 1.94886 -0.00002 -0.00022 -0.00003 -0.00025 1.94861 A47 1.91066 0.00000 -0.00007 0.00002 -0.00005 1.91062 A48 1.78746 -0.00001 -0.00023 -0.00006 -0.00029 1.78717 A49 1.95193 -0.00001 -0.00001 -0.00011 -0.00012 1.95181 A50 1.98609 -0.00000 0.00057 -0.00027 0.00029 1.98638 A51 1.93391 0.00001 -0.00001 0.00003 0.00002 1.93393 A52 1.88984 0.00002 -0.00027 0.00036 0.00010 1.88993 A53 1.91067 0.00000 -0.00008 0.00007 -0.00001 1.91066 A54 1.87163 0.00003 -0.00011 0.00033 0.00021 1.87185 D1 -3.13301 -0.00000 0.00000 -0.00021 -0.00021 -3.13321 D2 1.03118 -0.00000 -0.00019 -0.00005 -0.00024 1.03094 D3 -1.01768 0.00000 0.00030 -0.00025 0.00005 -1.01763 D4 -1.01981 -0.00001 0.00016 -0.00034 -0.00018 -1.01999 D5 -3.13881 -0.00001 -0.00003 -0.00018 -0.00021 -3.13902 D6 1.09551 0.00000 0.00046 -0.00038 0.00008 1.09560 D7 1.03299 -0.00000 0.00003 -0.00015 -0.00012 1.03286 D8 -1.08601 0.00000 -0.00016 0.00001 -0.00015 -1.08616 D9 -3.13487 0.00001 0.00033 -0.00019 0.00014 -3.13473 D10 -0.00682 -0.00001 -0.00025 -0.00022 -0.00048 -0.00730 D11 3.13504 0.00000 -0.00052 -0.00006 -0.00058 3.13447 D12 -2.15204 -0.00001 -0.00023 -0.00025 -0.00047 -2.15251 D13 0.98983 0.00000 -0.00049 -0.00008 -0.00057 0.98926 D14 2.14346 -0.00001 -0.00043 -0.00015 -0.00058 2.14288 D15 -0.99786 0.00000 -0.00069 0.00001 -0.00068 -0.99854 D16 3.08920 -0.00000 -0.00053 -0.00009 -0.00062 3.08859 D17 0.97249 -0.00001 -0.00031 -0.00014 -0.00045 0.97204 D18 -1.04827 0.00001 -0.00073 -0.00001 -0.00074 -1.04901 D19 -1.05318 -0.00001 -0.00050 -0.00019 -0.00069 -1.05386 D20 3.11329 -0.00001 -0.00028 -0.00023 -0.00052 3.11277 D21 1.09253 0.00001 -0.00070 -0.00010 -0.00080 1.09173 D22 0.95313 -0.00000 -0.00063 -0.00007 -0.00070 0.95243 D23 -1.16358 -0.00001 -0.00041 -0.00012 -0.00054 -1.16412 D24 3.09884 0.00001 -0.00083 0.00001 -0.00082 3.09802 D25 3.08434 -0.00001 -0.00021 -0.00033 -0.00053 3.08380 D26 -1.11010 -0.00000 -0.00049 -0.00012 -0.00061 -1.11070 D27 0.98398 -0.00001 -0.00008 -0.00040 -0.00047 0.98350 D28 -1.06263 0.00002 -0.00003 -0.00013 -0.00016 -1.06279 D29 1.02613 0.00003 -0.00032 0.00008 -0.00023 1.02589 D30 3.12020 0.00002 0.00010 -0.00020 -0.00010 3.12010 D31 0.96037 -0.00002 0.00008 -0.00058 -0.00050 0.95987 D32 3.04912 -0.00002 -0.00020 -0.00037 -0.00057 3.04855 D33 -1.13999 -0.00002 0.00021 -0.00065 -0.00044 -1.14043 D34 -2.10520 0.00002 0.00356 0.00023 0.00380 -2.10141 D35 2.02925 0.00001 0.00372 0.00004 0.00377 2.03302 D36 -0.05166 0.00003 0.00374 0.00037 0.00411 -0.04755 D37 2.49896 0.00000 -0.00155 -0.00030 -0.00186 2.49710 D38 -1.62987 0.00001 -0.00186 -0.00008 -0.00194 -1.63181 D39 0.42429 -0.00003 -0.00207 -0.00042 -0.00249 0.42180 D40 3.14083 -0.00001 0.00012 -0.00010 0.00001 3.14084 D41 -0.00050 0.00000 -0.00014 0.00005 -0.00009 -0.00059 D42 3.13929 -0.00000 -0.00030 0.00005 -0.00026 3.13904 D43 -1.02691 -0.00000 0.00003 -0.00015 -0.00012 -1.02704 D44 1.02240 -0.00000 -0.00068 0.00026 -0.00042 1.02198 D45 3.14140 0.00000 -0.00005 0.00001 -0.00005 3.14135 D46 -1.05774 -0.00000 0.00015 -0.00014 0.00001 -1.05773 D47 1.05722 0.00000 -0.00025 0.00015 -0.00011 1.05712 D48 1.06355 0.00000 0.00000 0.00011 0.00011 1.06366 D49 -3.13559 0.00000 0.00021 -0.00004 0.00017 -3.13542 D50 -1.02063 0.00000 -0.00019 0.00024 0.00005 -1.02057 D51 -1.06390 -0.00000 -0.00007 -0.00011 -0.00017 -1.06408 D52 1.02014 -0.00000 0.00014 -0.00025 -0.00011 1.02003 D53 3.13511 -0.00000 -0.00026 0.00003 -0.00023 3.13487 D54 -0.31041 -0.00002 -0.00386 -0.00016 -0.00403 -0.31444 D55 -2.41813 -0.00002 -0.00440 0.00012 -0.00427 -2.42241 D56 1.77178 -0.00004 -0.00416 -0.00016 -0.00433 1.76745 D57 0.55247 -0.00000 0.00258 -0.00019 0.00239 0.55486 D58 -1.51899 0.00000 0.00273 -0.00014 0.00259 -1.51640 D59 2.58786 0.00001 0.00239 0.00008 0.00247 2.59033 D60 2.60601 0.00000 0.00213 -0.00001 0.00212 2.60813 D61 0.53454 0.00001 0.00228 0.00004 0.00232 0.53686 D62 -1.64179 0.00002 0.00194 0.00026 0.00220 -1.63959 D63 -1.50917 -0.00001 0.00252 -0.00028 0.00223 -1.50694 D64 2.70255 -0.00001 0.00267 -0.00023 0.00243 2.70498 D65 0.52622 0.00000 0.00233 -0.00002 0.00231 0.52853 D66 -0.60510 0.00001 -0.00027 0.00029 0.00002 -0.60507 D67 1.47903 -0.00001 -0.00041 0.00014 -0.00027 1.47876 D68 -2.70851 0.00001 -0.00068 0.00047 -0.00021 -2.70871 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011277 0.001800 NO RMS Displacement 0.001789 0.001200 NO Predicted change in Energy=-4.322417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010317 -0.003265 0.013934 2 6 0 -0.003771 -0.003857 1.537153 3 6 0 1.398306 -0.001016 2.145345 4 6 0 1.355251 0.073279 3.667542 5 1 0 2.364358 0.014805 4.077456 6 1 0 0.907370 1.016197 3.985461 7 1 0 0.761732 -0.749052 4.070730 8 6 0 -1.398355 0.005528 -0.580398 9 8 0 -2.436018 0.004523 0.046882 10 8 0 -1.348082 0.014632 -1.921874 11 6 0 -2.617608 0.022836 -2.630133 12 6 0 -2.316653 0.035931 -4.111767 13 1 0 -3.254167 0.042076 -4.671524 14 1 0 -1.747377 0.924902 -4.389282 15 1 0 -1.749287 -0.849040 -4.405485 16 1 0 -3.181210 -0.863392 -2.336262 17 1 0 -3.178820 0.905080 -2.320257 18 1 0 0.520752 0.868542 -0.376662 19 1 0 0.512508 -0.877876 -0.380503 20 8 0 2.164730 1.114898 1.650758 21 6 0 3.335116 0.622459 0.983892 22 6 0 3.457717 -0.802582 1.500363 23 8 0 2.091829 -1.171909 1.709740 24 1 0 4.021066 -0.848750 2.437778 25 1 0 3.892334 -1.494797 0.781317 26 1 0 4.183502 1.253419 1.249068 27 1 0 3.186572 0.647618 -0.099738 28 1 0 -0.534324 -0.879790 1.916817 29 1 0 -0.535640 0.872036 1.914271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523233 0.000000 3 C 2.554826 1.528308 0.000000 4 C 3.901216 2.528131 1.524617 0.000000 5 H 4.706550 3.472970 2.160222 1.090754 0.000000 6 H 4.201723 2.804443 2.159113 1.091221 1.770328 7 H 4.196409 2.749604 2.161456 1.091354 1.775368 8 C 1.509952 2.535542 3.905256 5.062799 5.987795 9 O 2.425937 2.852509 4.370997 5.242865 6.268113 10 O 2.353144 3.711116 4.907664 6.209108 7.055081 11 C 3.713453 4.919261 6.239657 7.446265 8.355345 12 C 4.726746 6.104204 7.276931 8.602437 9.432692 13 H 5.698959 7.008200 8.253306 9.528260 10.397751 14 H 4.823607 6.247031 7.311224 8.675482 9.456230 15 H 4.823963 6.251089 7.317094 8.698425 9.467238 16 H 4.039530 5.083135 6.465327 7.583040 8.524103 17 H 4.038929 5.078062 6.458536 7.556681 8.511764 18 H 1.092999 2.167693 2.808335 4.205284 4.895601 19 H 1.092645 2.169761 2.816634 4.242827 4.909137 20 O 2.942841 2.442727 1.441280 2.409906 2.671875 21 C 3.538965 3.441880 2.342847 3.379858 3.298750 22 C 3.856895 3.552635 2.302104 3.143908 2.916327 23 O 2.942873 2.405342 1.428886 2.434344 2.662450 24 H 4.779321 4.210022 2.771830 3.077178 2.485750 25 H 4.247850 4.239555 3.211251 4.150415 3.934227 26 H 4.548949 4.381437 3.183432 3.903941 3.583745 27 H 3.264456 3.644465 2.942622 4.228002 4.304119 28 H 2.159593 1.092195 2.135304 2.746611 3.724381 29 H 2.157173 1.091921 2.134423 2.699526 3.718091 6 7 8 9 10 6 H 0.000000 7 H 1.773297 0.000000 8 C 5.213913 5.183470 0.000000 9 O 5.264422 5.194693 1.212529 0.000000 10 O 6.402094 6.398893 1.342449 2.249379 0.000000 11 C 7.561635 7.544356 2.385014 2.683229 1.453751 12 C 8.770425 8.777580 3.648940 4.160480 2.394622 13 H 9.654569 9.652997 4.492515 4.788960 3.345817 14 H 8.785917 8.981623 3.933785 4.582672 2.660100 15 H 8.996940 8.840896 3.935065 4.585166 2.659929 16 H 7.759738 7.523923 2.648897 2.643475 2.074368 17 H 7.514744 7.688226 2.646953 2.639338 2.074417 18 H 4.381711 4.738563 2.114066 3.109407 2.570873 19 H 4.775466 4.460066 2.114653 3.107265 2.575693 20 O 2.653589 3.361395 4.347911 4.997223 5.129731 21 C 3.880515 4.246401 5.023281 5.879271 5.544843 22 C 3.998492 3.725317 5.344533 6.123736 5.956111 23 O 3.371892 2.742671 4.337334 4.964925 5.140961 24 H 3.945688 3.646880 6.261732 6.938184 6.969917 25 H 5.047934 4.601852 5.665388 6.544876 6.086672 26 H 4.275180 4.866228 6.005107 6.842737 6.495221 27 H 4.692490 5.022285 4.654553 5.661148 4.927874 28 H 3.154764 2.517180 2.786830 2.809824 4.024642 29 H 2.528416 2.993562 2.778217 2.801992 4.013878 11 12 13 14 15 11 C 0.000000 12 C 1.511947 0.000000 13 H 2.138424 1.091925 0.000000 14 H 2.160007 1.091494 1.769028 0.000000 15 H 2.160098 1.091489 1.769047 1.774018 0.000000 16 H 1.090600 2.169945 2.505722 3.077136 2.516405 17 H 1.090568 2.169853 2.505776 2.516007 3.077122 18 H 3.955080 4.763940 5.777448 4.609632 4.933010 19 H 3.958502 4.770904 5.783339 4.942408 4.617037 20 O 6.510713 7.379272 8.395633 7.198803 7.473598 21 C 6.989681 7.632316 8.702829 7.402311 7.553930 22 C 7.392691 8.095829 9.157239 8.047678 7.873633 23 O 6.514652 7.401589 8.412726 7.505610 7.228720 24 H 8.397343 9.156739 10.211012 9.112054 8.951381 25 H 7.504701 8.052137 9.119645 8.024735 7.690761 26 H 7.925758 8.513098 9.583303 8.189887 8.461223 27 H 6.362527 6.837837 7.921555 6.543770 6.718791 28 H 5.082279 6.352879 7.187046 6.670480 6.438058 29 H 5.070241 6.339102 7.173000 6.419181 6.661409 16 17 18 19 20 16 H 0.000000 17 H 1.768546 0.000000 18 H 4.532566 4.179202 0.000000 19 H 4.179564 4.535138 1.746442 0.000000 20 O 6.956223 6.660819 2.621791 3.290443 0.000000 21 C 7.462821 7.309490 3.135651 3.475586 1.434228 22 C 7.668034 7.845819 3.865442 3.495366 2.317577 23 O 6.653589 6.952301 3.314331 2.636252 2.288729 24 H 8.640859 8.806428 4.808571 4.500393 2.814480 25 H 7.755836 8.085814 4.277131 3.626795 3.248238 26 H 8.460170 8.189335 4.025775 4.546881 2.063003 27 H 6.916202 6.746496 2.689254 3.091372 2.080084 28 H 5.009487 5.303953 3.070814 2.524587 3.366669 29 H 5.298848 4.991865 2.522766 3.070309 2.724045 21 22 23 24 25 21 C 0.000000 22 C 1.520696 0.000000 23 O 2.300516 1.430347 0.000000 24 H 2.179167 1.094641 2.087206 0.000000 25 H 2.198705 1.088614 2.051352 1.782642 0.000000 26 H 1.090040 2.194779 3.235666 2.420441 2.802903 27 H 1.094053 2.176447 2.789866 3.061778 2.421631 28 H 4.254371 4.014447 2.650451 4.585187 4.611170 29 H 3.988815 4.350007 3.335136 4.898850 5.147080 26 27 28 29 26 H 0.000000 27 H 1.783296 0.000000 28 H 5.220570 4.499393 0.000000 29 H 4.781030 4.238096 1.751829 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -0.396809 0.025457 0.001836 2 6 0 0.695014 1.087600 -0.001745 3 6 0 2.110947 0.512870 -0.025095 4 6 0 3.166456 1.610278 -0.102886 5 1 0 4.166368 1.176682 -0.059104 6 1 0 3.069037 2.159900 -1.040537 7 1 0 3.047937 2.309917 0.726278 8 6 0 -1.793149 0.599963 0.013328 9 8 0 -2.072063 1.779903 0.026622 10 8 0 -2.715557 -0.375380 0.007145 11 6 0 -4.110216 0.034745 0.017936 12 6 0 -4.957160 -1.217651 0.004763 13 1 0 -6.013297 -0.940504 0.012743 14 1 0 -4.766673 -1.811453 -0.891046 15 1 0 -4.759451 -1.835156 0.882799 16 1 0 -4.285088 0.635975 0.910880 17 1 0 -4.292052 0.659154 -0.857500 18 1 0 -0.313596 -0.620408 -0.875992 19 1 0 -0.302299 -0.630719 0.870383 20 8 0 2.281981 -0.371921 -1.149898 21 6 0 2.631180 -1.678130 -0.671476 22 6 0 3.101845 -1.414932 0.750395 23 8 0 2.298970 -0.296263 1.137517 24 1 0 4.165975 -1.160832 0.786460 25 1 0 2.900818 -2.234086 1.438621 26 1 0 3.407410 -2.093053 -1.314511 27 1 0 1.753406 -2.330858 -0.691726 28 1 0 0.604407 1.725407 0.880231 29 1 0 0.581795 1.738110 -0.871406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7148821 0.3292181 0.2980095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 850.7358981737 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379806/Gau-543561.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 -0.000027 0.000072 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13636272. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1669. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2003 1159. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1958. Iteration 1 A^-1*A deviation from orthogonality is 5.20D-15 for 1695 1669. Error on total polarization charges = 0.01573 SCF Done: E(RB3LYP) = -653.713626723 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000013394 -0.000009047 -0.000048517 2 6 0.000010800 -0.000006513 -0.000010525 3 6 -0.000102336 0.000017486 0.000035122 4 6 0.000019878 0.000006687 -0.000002551 5 1 0.000006430 -0.000005780 -0.000017114 6 1 -0.000012410 -0.000000921 0.000000623 7 1 -0.000008637 0.000015724 0.000005296 8 6 0.000112031 0.000045718 0.000197056 9 8 -0.000073489 -0.000016401 -0.000017019 10 8 -0.000059524 -0.000009539 -0.000116261 11 6 0.000044590 -0.000003158 0.000029332 12 6 -0.000020255 -0.000002409 -0.000016177 13 1 0.000004609 -0.000001699 0.000014314 14 1 -0.000006236 0.000005365 0.000000461 15 1 -0.000007771 -0.000010889 0.000002040 16 1 -0.000001065 -0.000015907 -0.000019974 17 1 0.000001327 0.000018547 -0.000021155 18 1 -0.000027391 -0.000007414 -0.000007000 19 1 -0.000020020 0.000003251 0.000001743 20 8 0.000040829 0.000006013 0.000041968 21 6 0.000004610 0.000039854 -0.000051136 22 6 0.000038595 -0.000042574 -0.000005265 23 8 0.000008347 -0.000018123 0.000016195 24 1 -0.000007407 0.000006188 -0.000010056 25 1 0.000007286 0.000021564 -0.000003855 26 1 0.000000680 -0.000020777 -0.000012695 27 1 0.000006754 -0.000017547 0.000004250 28 1 0.000012462 -0.000012938 0.000006673 29 1 0.000013918 0.000015238 0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197056 RMS 0.000036153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142628 RMS 0.000020883 Search for a local minimum. Step number 7 out of a maximum of 161 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 1 2 3 4 5 6 7 DE= -6.85D-07 DEPred=-4.32D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.31D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00209 0.00421 0.00441 0.00462 0.00593 Eigenvalues --- 0.00627 0.01062 0.01190 0.02347 0.03502 Eigenvalues --- 0.03933 0.04588 0.04853 0.05047 0.05097 Eigenvalues --- 0.05192 0.05258 0.05445 0.05478 0.05646 Eigenvalues --- 0.05672 0.05692 0.05743 0.05869 0.05973 Eigenvalues --- 0.07982 0.08653 0.09683 0.09774 0.10423 Eigenvalues --- 0.10981 0.11299 0.11815 0.11997 0.12344 Eigenvalues --- 0.13298 0.13611 0.14539 0.15945 0.15996 Eigenvalues --- 0.16000 0.16003 0.16062 0.16109 0.19883 Eigenvalues --- 0.21689 0.21923 0.22042 0.22320 0.24962 Eigenvalues --- 0.25759 0.27583 0.28658 0.29749 0.30100 Eigenvalues --- 0.30348 0.31131 0.31509 0.32951 0.34148 Eigenvalues --- 0.34470 0.34518 0.34522 0.34573 0.34601 Eigenvalues --- 0.34619 0.34638 0.34647 0.34659 0.34672 Eigenvalues --- 0.34702 0.34721 0.34793 0.34965 0.35755 Eigenvalues --- 0.37356 0.37823 0.40407 0.40886 0.55636 Eigenvalues --- 0.95816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.48394193D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.85764 -0.75473 -0.12050 0.01759 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00205515 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87849 0.00002 -0.00003 0.00007 0.00005 2.87854 R2 2.85340 -0.00003 0.00019 -0.00013 0.00007 2.85346 R3 2.06547 -0.00002 0.00001 -0.00004 -0.00003 2.06544 R4 2.06480 -0.00001 0.00003 -0.00004 -0.00001 2.06479 R5 2.88808 -0.00001 0.00010 -0.00010 -0.00000 2.88808 R6 2.06395 0.00001 -0.00001 0.00002 0.00002 2.06397 R7 2.06343 0.00001 0.00000 0.00001 0.00001 2.06344 R8 2.88111 -0.00001 -0.00002 -0.00003 -0.00005 2.88106 R9 2.72362 0.00003 -0.00001 0.00009 0.00007 2.72370 R10 2.70020 0.00004 0.00013 0.00008 0.00021 2.70041 R11 2.06123 -0.00000 0.00002 -0.00002 0.00000 2.06123 R12 2.06211 0.00000 -0.00001 0.00001 0.00000 2.06211 R13 2.06236 -0.00000 -0.00002 0.00001 -0.00001 2.06235 R14 2.29135 0.00005 0.00001 0.00001 0.00002 2.29137 R15 2.53686 0.00014 -0.00035 0.00037 0.00001 2.53687 R16 2.74719 -0.00002 0.00027 -0.00013 0.00014 2.74733 R17 2.85717 0.00000 -0.00009 0.00004 -0.00005 2.85711 R18 2.06093 0.00001 -0.00001 0.00002 0.00000 2.06094 R19 2.06087 0.00001 -0.00002 0.00002 -0.00000 2.06087 R20 2.06344 -0.00001 0.00001 -0.00003 -0.00002 2.06342 R21 2.06263 0.00000 -0.00000 0.00001 0.00001 2.06263 R22 2.06262 0.00000 -0.00000 0.00001 0.00001 2.06262 R23 2.71030 0.00003 -0.00008 0.00001 -0.00008 2.71022 R24 2.87370 0.00001 -0.00034 0.00011 -0.00022 2.87348 R25 2.05988 -0.00001 -0.00003 -0.00002 -0.00005 2.05983 R26 2.06746 -0.00001 0.00008 -0.00003 0.00005 2.06751 R27 2.70296 0.00004 0.00000 0.00003 0.00004 2.70300 R28 2.06857 -0.00001 0.00007 -0.00004 0.00003 2.06860 R29 2.05718 -0.00001 0.00003 -0.00003 -0.00000 2.05718 A1 1.97965 0.00004 -0.00015 0.00015 0.00001 1.97966 A2 1.93433 0.00000 0.00003 0.00006 0.00010 1.93443 A3 1.93759 -0.00001 -0.00001 0.00003 0.00002 1.93761 A4 1.87690 -0.00003 0.00009 -0.00018 -0.00009 1.87681 A5 1.87804 -0.00002 0.00003 -0.00016 -0.00013 1.87791 A6 1.85143 0.00001 0.00002 0.00007 0.00009 1.85152 A7 1.98438 0.00002 0.00017 0.00000 0.00018 1.98455 A8 1.92393 -0.00000 -0.00012 0.00008 -0.00005 1.92388 A9 1.92087 -0.00000 -0.00010 0.00006 -0.00004 1.92082 A10 1.88473 -0.00002 -0.00000 -0.00013 -0.00013 1.88460 A11 1.88381 -0.00001 0.00014 -0.00014 -0.00000 1.88381 A12 1.86153 0.00001 -0.00010 0.00013 0.00004 1.86157 A13 1.95142 0.00000 -0.00007 0.00007 0.00000 1.95143 A14 1.93128 0.00001 0.00049 -0.00009 0.00040 1.93168 A15 1.89909 -0.00000 0.00002 -0.00011 -0.00009 1.89901 A16 1.89642 -0.00000 -0.00037 0.00008 -0.00029 1.89613 A17 1.93693 0.00001 -0.00008 0.00005 -0.00003 1.93690 A18 1.84600 -0.00002 0.00002 -0.00001 0.00001 1.84601 A19 1.92460 -0.00002 -0.00007 -0.00010 -0.00017 1.92443 A20 1.92259 0.00000 0.00001 0.00001 0.00002 1.92261 A21 1.92569 0.00001 -0.00002 0.00006 0.00004 1.92573 A22 1.89289 0.00001 -0.00003 0.00012 0.00009 1.89298 A23 1.90064 0.00001 -0.00000 0.00005 0.00005 1.90069 A24 1.89679 -0.00001 0.00011 -0.00014 -0.00003 1.89675 A25 2.19328 0.00009 -0.00029 0.00036 0.00007 2.19335 A26 1.93793 -0.00005 0.00014 -0.00021 -0.00007 1.93786 A27 2.15198 -0.00004 0.00015 -0.00015 -0.00000 2.15198 A28 2.04224 0.00009 -0.00016 0.00033 0.00017 2.04241 A29 1.87932 0.00003 -0.00012 0.00014 0.00002 1.87934 A30 1.89171 0.00000 -0.00019 0.00015 -0.00004 1.89167 A31 1.89181 0.00000 -0.00017 0.00015 -0.00003 1.89178 A32 1.95407 -0.00003 0.00025 -0.00027 -0.00002 1.95405 A33 1.95398 -0.00003 0.00026 -0.00028 -0.00001 1.95396 A34 1.89112 0.00002 -0.00006 0.00012 0.00006 1.89119 A35 1.90869 -0.00001 0.00010 -0.00008 0.00002 1.90871 A36 1.93909 -0.00000 -0.00001 0.00001 -0.00001 1.93908 A37 1.93922 -0.00000 -0.00001 0.00001 -0.00000 1.93922 A38 1.88902 0.00000 -0.00000 -0.00001 -0.00001 1.88901 A39 1.88906 0.00000 -0.00001 -0.00000 -0.00001 1.88905 A40 1.89740 0.00001 -0.00007 0.00008 0.00002 1.89741 A41 1.90462 0.00001 -0.00018 0.00006 -0.00013 1.90449 A42 1.80249 -0.00000 -0.00036 -0.00000 -0.00037 1.80212 A43 1.89998 0.00001 -0.00025 0.00010 -0.00015 1.89983 A44 1.91967 0.00001 0.00038 0.00004 0.00042 1.92009 A45 1.97911 -0.00001 0.00048 -0.00020 0.00029 1.97940 A46 1.94861 -0.00001 -0.00022 0.00004 -0.00018 1.94843 A47 1.91062 0.00000 -0.00004 0.00003 -0.00001 1.91061 A48 1.78717 -0.00000 -0.00027 0.00007 -0.00020 1.78697 A49 1.95181 -0.00001 -0.00009 -0.00001 -0.00010 1.95171 A50 1.98638 -0.00002 0.00029 -0.00017 0.00012 1.98650 A51 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A52 1.88993 0.00001 0.00006 0.00007 0.00014 1.89007 A53 1.91066 0.00001 -0.00001 0.00005 0.00004 1.91070 A54 1.87185 0.00001 0.00016 0.00007 0.00022 1.87207 D1 -3.13321 -0.00000 -0.00016 -0.00019 -0.00035 -3.13357 D2 1.03094 0.00001 -0.00019 -0.00008 -0.00027 1.03067 D3 -1.01763 -0.00000 0.00006 -0.00033 -0.00027 -1.01789 D4 -1.01999 -0.00001 -0.00013 -0.00027 -0.00040 -1.02039 D5 -3.13902 -0.00000 -0.00016 -0.00016 -0.00032 -3.13934 D6 1.09560 -0.00001 0.00010 -0.00040 -0.00031 1.09529 D7 1.03286 0.00000 -0.00009 -0.00012 -0.00021 1.03265 D8 -1.08616 0.00001 -0.00012 -0.00001 -0.00013 -1.08629 D9 -3.13473 -0.00000 0.00013 -0.00025 -0.00012 -3.13485 D10 -0.00730 -0.00001 -0.00047 -0.00025 -0.00071 -0.00801 D11 3.13447 0.00001 -0.00053 0.00001 -0.00053 3.13394 D12 -2.15251 -0.00002 -0.00047 -0.00030 -0.00078 -2.15328 D13 0.98926 0.00000 -0.00054 -0.00005 -0.00059 0.98867 D14 2.14288 -0.00000 -0.00055 -0.00022 -0.00077 2.14211 D15 -0.99854 0.00001 -0.00062 0.00003 -0.00059 -0.99912 D16 3.08859 -0.00000 -0.00060 -0.00016 -0.00076 3.08783 D17 0.97204 -0.00001 -0.00043 -0.00024 -0.00067 0.97137 D18 -1.04901 0.00001 -0.00074 -0.00012 -0.00085 -1.04987 D19 -1.05386 -0.00000 -0.00065 -0.00015 -0.00080 -1.05466 D20 3.11277 -0.00001 -0.00047 -0.00023 -0.00070 3.11207 D21 1.09173 0.00001 -0.00078 -0.00011 -0.00089 1.09083 D22 0.95243 -0.00000 -0.00069 -0.00013 -0.00082 0.95161 D23 -1.16412 -0.00001 -0.00051 -0.00022 -0.00073 -1.16485 D24 3.09802 0.00000 -0.00082 -0.00010 -0.00092 3.09710 D25 3.08380 -0.00001 -0.00049 -0.00023 -0.00071 3.08309 D26 -1.11070 0.00000 -0.00056 -0.00013 -0.00069 -1.11140 D27 0.98350 -0.00001 -0.00043 -0.00026 -0.00069 0.98281 D28 -1.06279 0.00001 -0.00017 -0.00024 -0.00041 -1.06319 D29 1.02589 0.00001 -0.00024 -0.00015 -0.00039 1.02550 D30 3.12010 0.00001 -0.00011 -0.00028 -0.00038 3.11971 D31 0.95987 -0.00001 -0.00041 -0.00017 -0.00058 0.95928 D32 3.04855 -0.00000 -0.00048 -0.00008 -0.00056 3.04798 D33 -1.14043 -0.00001 -0.00035 -0.00021 -0.00056 -1.14100 D34 -2.10141 0.00002 0.00368 0.00033 0.00400 -2.09740 D35 2.03302 0.00001 0.00369 0.00025 0.00394 2.03696 D36 -0.04755 0.00002 0.00397 0.00015 0.00412 -0.04344 D37 2.49710 -0.00001 -0.00179 -0.00043 -0.00222 2.49489 D38 -1.63181 -0.00000 -0.00191 -0.00038 -0.00229 -1.63410 D39 0.42180 -0.00002 -0.00238 -0.00026 -0.00265 0.41915 D40 3.14084 -0.00001 0.00000 -0.00015 -0.00015 3.14069 D41 -0.00059 0.00001 -0.00007 0.00009 0.00003 -0.00056 D42 3.13904 0.00000 -0.00026 0.00008 -0.00018 3.13886 D43 -1.02704 -0.00002 -0.00013 -0.00007 -0.00020 -1.02724 D44 1.02198 0.00002 -0.00040 0.00024 -0.00016 1.02182 D45 3.14135 0.00000 -0.00004 0.00001 -0.00003 3.14132 D46 -1.05773 -0.00000 0.00001 -0.00005 -0.00004 -1.05777 D47 1.05712 0.00000 -0.00010 0.00007 -0.00003 1.05709 D48 1.06366 -0.00000 0.00012 -0.00011 0.00000 1.06367 D49 -3.13542 -0.00001 0.00017 -0.00017 -0.00000 -3.13542 D50 -1.02057 -0.00000 0.00007 -0.00006 0.00001 -1.02056 D51 -1.06408 0.00000 -0.00018 0.00012 -0.00006 -1.06413 D52 1.02003 0.00000 -0.00013 0.00006 -0.00007 1.01997 D53 3.13487 0.00001 -0.00023 0.00018 -0.00005 3.13482 D54 -0.31444 -0.00001 -0.00391 0.00003 -0.00388 -0.31832 D55 -2.42241 0.00000 -0.00416 0.00021 -0.00394 -2.42635 D56 1.76745 -0.00002 -0.00419 0.00009 -0.00410 1.76336 D57 0.55486 0.00000 0.00236 -0.00018 0.00217 0.55704 D58 -1.51640 0.00000 0.00255 -0.00022 0.00233 -1.51407 D59 2.59033 0.00001 0.00241 -0.00014 0.00227 2.59260 D60 2.60813 0.00000 0.00207 -0.00016 0.00191 2.61004 D61 0.53686 0.00000 0.00227 -0.00020 0.00207 0.53893 D62 -1.63959 0.00001 0.00212 -0.00011 0.00201 -1.63758 D63 -1.50694 -0.00001 0.00223 -0.00025 0.00198 -1.50496 D64 2.70498 -0.00001 0.00242 -0.00028 0.00214 2.70712 D65 0.52853 0.00000 0.00227 -0.00020 0.00208 0.53061 D66 -0.60507 0.00000 -0.00001 0.00027 0.00026 -0.60481 D67 1.47876 -0.00000 -0.00026 0.00029 0.00003 1.47879 D68 -2.70871 0.00002 -0.00023 0.00040 0.00017 -2.70854 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.012710 0.001800 NO RMS Displacement 0.002055 0.001200 NO Predicted change in Energy=-2.737846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009946 -0.003106 0.014649 2 6 0 -0.003593 -0.004018 1.537893 3 6 0 1.398296 -0.000918 2.146514 4 6 0 1.354779 0.074115 3.668636 5 1 0 2.363774 0.015073 4.078746 6 1 0 0.907468 1.017497 3.985987 7 1 0 0.760546 -0.747584 4.072044 8 6 0 -1.397941 0.004937 -0.579881 9 8 0 -2.435744 0.002441 0.047184 10 8 0 -1.347395 0.015020 -1.921347 11 6 0 -2.616727 0.022458 -2.630116 12 6 0 -2.315267 0.037131 -4.111605 13 1 0 -3.252572 0.042707 -4.671699 14 1 0 -1.746884 0.926977 -4.388165 15 1 0 -1.746817 -0.846970 -4.405863 16 1 0 -3.179448 -0.864651 -2.337206 17 1 0 -3.178977 0.903851 -2.319702 18 1 0 0.520561 0.869098 -0.375786 19 1 0 0.513350 -0.877370 -0.379928 20 8 0 2.165334 1.114668 1.652024 21 6 0 3.333094 0.621358 0.981299 22 6 0 3.457279 -0.802787 1.499515 23 8 0 2.091835 -1.172229 1.711695 24 1 0 4.022163 -0.847236 2.436106 25 1 0 3.891059 -1.495872 0.780804 26 1 0 4.182357 1.252817 1.242342 27 1 0 3.180664 0.644651 -0.101858 28 1 0 -0.533896 -0.880243 1.917258 29 1 0 -0.535841 0.871620 1.915087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523258 0.000000 3 C 2.554995 1.528307 0.000000 4 C 3.901289 2.528111 1.524591 0.000000 5 H 4.706566 3.472855 2.160075 1.090755 0.000000 6 H 4.201762 2.804762 2.159107 1.091224 1.770391 7 H 4.196469 2.749312 2.161457 1.091347 1.775396 8 C 1.509987 2.535597 3.905407 5.062820 5.987771 9 O 2.426023 2.852651 4.371163 5.242911 6.268096 10 O 2.353121 3.711133 4.907807 6.209118 7.055062 11 C 3.713589 4.919499 6.239964 7.446463 8.355494 12 C 4.726742 6.104290 7.277091 8.602485 9.432696 13 H 5.698998 7.008357 8.253515 9.528371 10.397807 14 H 4.823565 6.246918 7.311305 8.675237 9.456091 15 H 4.823874 6.251211 7.317185 8.698611 9.467242 16 H 4.039706 5.083614 6.465719 7.583576 8.524416 17 H 4.039124 5.078221 6.458880 7.556692 8.511883 18 H 1.092986 2.167772 2.808798 4.205386 4.895881 19 H 1.092642 2.169795 2.816772 4.243135 4.909205 20 O 2.943171 2.443098 1.441319 2.409663 2.671604 21 C 3.535574 3.440112 2.342733 3.381566 3.301718 22 C 3.855641 3.552062 2.302393 3.145561 2.918404 23 O 2.943518 2.405357 1.428997 2.434388 2.662061 24 H 4.778484 4.210049 2.772146 3.079441 2.488393 25 H 4.246549 4.238765 3.211529 4.151765 3.935985 26 H 4.545324 4.380543 3.184395 3.907869 3.589490 27 H 3.257784 3.639924 2.940879 4.228001 4.305941 28 H 2.159587 1.092203 2.135213 2.746855 3.724259 29 H 2.157169 1.091928 2.134425 2.699146 3.717911 6 7 8 9 10 6 H 0.000000 7 H 1.773274 0.000000 8 C 5.214148 5.183219 0.000000 9 O 5.265129 5.194064 1.212540 0.000000 10 O 6.402028 6.398884 1.342456 2.249395 0.000000 11 C 7.561936 7.544394 2.385207 2.683485 1.453827 12 C 8.770298 8.777728 3.649054 4.160678 2.394680 13 H 9.654619 9.653119 4.492667 4.789226 3.345878 14 H 8.785226 8.981453 3.933821 4.582752 2.660160 15 H 8.996923 8.841474 3.935175 4.585384 2.659960 16 H 7.760679 7.524343 2.649177 2.643910 2.074410 17 H 7.514896 7.687749 2.647095 2.639523 2.074464 18 H 4.381413 4.738612 2.114019 3.109620 2.570500 19 H 4.775674 4.460718 2.114587 3.107032 2.575792 20 O 2.653121 3.361236 4.348543 4.998248 5.130055 21 C 3.881847 4.247906 5.019955 5.876659 5.540756 22 C 3.999689 3.727375 5.343170 6.122531 5.954494 23 O 3.371947 2.742973 4.337692 4.964818 5.141679 24 H 3.947238 3.650256 6.260983 6.937829 6.968718 25 H 5.048964 4.603511 5.663692 6.543056 6.084884 26 H 4.278768 4.870072 6.001452 6.840402 6.489933 27 H 4.692218 5.021628 4.647727 5.654971 4.920397 28 H 3.155722 2.517196 2.786723 2.809508 4.024695 29 H 2.528448 2.992474 2.778349 2.802529 4.013803 11 12 13 14 15 11 C 0.000000 12 C 1.511920 0.000000 13 H 2.138403 1.091914 0.000000 14 H 2.159981 1.091499 1.769017 0.000000 15 H 2.160075 1.091494 1.769036 1.774035 0.000000 16 H 1.090602 2.169910 2.505694 3.077109 2.516364 17 H 1.090567 2.169819 2.505768 2.515942 3.077097 18 H 3.954918 4.763447 5.777051 4.609104 4.932283 19 H 3.958588 4.771037 5.783425 4.942701 4.617081 20 O 6.511355 7.379450 8.395967 7.198928 7.473349 21 C 6.985798 7.627776 8.698403 7.398022 7.548709 22 C 7.391105 8.093974 9.155372 8.046128 7.871345 23 O 6.515302 7.402427 8.413469 7.506712 7.229493 24 H 8.396299 9.155197 10.209537 9.110456 8.949507 25 H 7.502731 8.050108 9.117481 8.023393 7.688188 26 H 7.920685 8.506571 9.576973 8.183195 8.453782 27 H 6.355231 6.830257 7.914058 6.537039 6.710401 28 H 5.082487 6.353113 7.187308 6.670513 6.438490 29 H 5.070507 6.339065 7.173108 6.418776 6.661414 16 17 18 19 20 16 H 0.000000 17 H 1.768589 0.000000 18 H 4.532452 4.179306 0.000000 19 H 4.179456 4.535279 1.746488 0.000000 20 O 6.956892 6.661885 2.622517 3.290303 0.000000 21 C 7.458814 7.306400 3.132634 3.471323 1.434186 22 C 7.666185 7.844675 3.864747 3.493506 2.317114 23 O 6.653918 6.952966 3.315644 2.636938 2.288856 24 H 8.639908 8.805705 4.807677 4.499191 2.812769 25 H 7.753225 8.084381 4.276803 3.624743 3.248395 26 H 8.455353 8.185302 4.021732 4.542143 2.062839 27 H 6.908386 6.740257 2.683573 3.083575 2.080364 28 H 5.009956 5.303893 3.070851 2.524638 3.366877 29 H 5.299556 4.992058 2.522715 3.070320 2.724816 21 22 23 24 25 21 C 0.000000 22 C 1.520578 0.000000 23 O 2.300252 1.430366 0.000000 24 H 2.179002 1.094656 2.087237 0.000000 25 H 2.198678 1.088612 2.051466 1.782678 0.000000 26 H 1.090014 2.194853 3.235957 2.420941 2.802349 27 H 1.094078 2.176232 2.788472 3.061880 2.421898 28 H 4.252580 4.013725 2.649901 4.585626 4.609854 29 H 3.987888 4.349868 3.335172 4.899115 5.146753 26 27 28 29 26 H 0.000000 27 H 1.783291 0.000000 28 H 5.220009 4.494451 0.000000 29 H 4.781139 4.234619 1.751865 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -0.396353 0.025659 0.001526 2 6 0 0.695637 1.087665 -0.002025 3 6 0 2.111589 0.512991 -0.025574 4 6 0 3.166999 1.610386 -0.104394 5 1 0 4.166866 1.176748 -0.059996 6 1 0 3.069667 2.159021 -1.042634 7 1 0 3.048356 2.310910 0.723995 8 6 0 -1.792644 0.600364 0.013706 9 8 0 -2.071479 1.780318 0.028244 10 8 0 -2.715122 -0.374917 0.006806 11 6 0 -4.109892 0.035078 0.018338 12 6 0 -4.956730 -1.217343 0.003902 13 1 0 -6.012880 -0.940304 0.012440 14 1 0 -4.766397 -1.810085 -0.892647 15 1 0 -4.758778 -1.835849 0.881185 16 1 0 -4.284619 0.635246 0.912028 17 1 0 -4.291939 0.660450 -0.856366 18 1 0 -0.313638 -0.619907 -0.876552 19 1 0 -0.301748 -0.630777 0.869862 20 8 0 2.282834 -0.372470 -1.149867 21 6 0 2.627128 -1.679497 -0.670252 22 6 0 3.100278 -1.416008 0.750615 23 8 0 2.300032 -0.295394 1.137627 24 1 0 4.164944 -1.163842 0.784833 25 1 0 2.898731 -2.234129 1.439915 26 1 0 3.400874 -2.098286 -1.313730 27 1 0 1.746819 -2.328906 -0.688396 28 1 0 0.605208 1.725305 0.880101 29 1 0 0.582339 1.738332 -0.871566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7141850 0.3293127 0.2980619 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 850.7529765479 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.57D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379806/Gau-543561.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000080 -0.000024 0.000108 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. Inv3: Mode=1 IEnd= 13623483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 347. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 1754 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1887 1668. Error on total polarization charges = 0.01573 SCF Done: E(RB3LYP) = -653.713627260 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000006150 -0.000003185 -0.000035225 2 6 -0.000002579 -0.000000855 -0.000017080 3 6 -0.000056981 0.000011263 0.000033957 4 6 0.000028117 0.000006398 -0.000013143 5 1 0.000003702 -0.000004499 -0.000013859 6 1 -0.000010418 -0.000000430 0.000000349 7 1 -0.000007744 0.000011988 0.000004496 8 6 0.000081338 0.000024192 0.000182732 9 8 -0.000048756 -0.000008791 -0.000022279 10 8 -0.000068313 -0.000002373 -0.000136975 11 6 0.000060756 -0.000004261 0.000072981 12 6 -0.000000799 -0.000002397 -0.000023247 13 1 -0.000002582 -0.000001686 0.000013431 14 1 -0.000006445 0.000001799 -0.000000276 15 1 -0.000008160 -0.000007559 0.000001519 16 1 -0.000001836 -0.000011584 -0.000015516 17 1 0.000000561 0.000014871 -0.000017603 18 1 -0.000018988 -0.000004684 -0.000005366 19 1 -0.000013964 0.000000171 0.000001530 20 8 0.000010614 0.000016747 0.000015265 21 6 0.000012361 0.000022931 -0.000051212 22 6 0.000045949 -0.000028450 0.000010780 23 8 0.000001332 -0.000027044 0.000017386 24 1 -0.000009462 0.000002621 -0.000010433 25 1 -0.000004353 0.000013739 -0.000008709 26 1 0.000001811 -0.000017748 0.000000566 27 1 0.000001535 -0.000006454 0.000009573 28 1 0.000008669 -0.000007114 0.000003864 29 1 0.000010785 0.000012395 0.000002494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182732 RMS 0.000033127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121449 RMS 0.000016604 Search for a local minimum. Step number 8 out of a maximum of 161 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 1 2 3 4 5 6 7 8 DE= -5.37D-07 DEPred=-2.74D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.29D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00422 0.00443 0.00465 0.00593 Eigenvalues --- 0.00631 0.01063 0.01163 0.02347 0.03501 Eigenvalues --- 0.03931 0.04585 0.04844 0.05044 0.05092 Eigenvalues --- 0.05194 0.05239 0.05439 0.05490 0.05645 Eigenvalues --- 0.05667 0.05689 0.05731 0.05869 0.05989 Eigenvalues --- 0.07946 0.08615 0.09655 0.09771 0.10398 Eigenvalues --- 0.10980 0.11302 0.11469 0.12004 0.12342 Eigenvalues --- 0.13285 0.13610 0.14546 0.15942 0.15995 Eigenvalues --- 0.16000 0.16005 0.16015 0.16081 0.19857 Eigenvalues --- 0.21729 0.21929 0.22025 0.22267 0.24938 Eigenvalues --- 0.25195 0.26674 0.27808 0.29883 0.30014 Eigenvalues --- 0.30328 0.31105 0.31230 0.33411 0.34146 Eigenvalues --- 0.34485 0.34503 0.34541 0.34584 0.34595 Eigenvalues --- 0.34610 0.34638 0.34652 0.34659 0.34673 Eigenvalues --- 0.34698 0.34722 0.34727 0.34906 0.36700 Eigenvalues --- 0.37273 0.38026 0.40718 0.41777 0.51305 Eigenvalues --- 0.94696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.25662195D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.48262 -0.48262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00117603 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87854 0.00000 0.00002 0.00001 0.00003 2.87857 R2 2.85346 -0.00004 0.00003 -0.00011 -0.00008 2.85338 R3 2.06544 -0.00001 -0.00001 -0.00002 -0.00003 2.06541 R4 2.06479 -0.00001 -0.00000 -0.00001 -0.00002 2.06478 R5 2.88808 0.00000 -0.00000 0.00002 0.00002 2.88810 R6 2.06397 0.00000 0.00001 0.00001 0.00002 2.06398 R7 2.06344 0.00000 0.00001 0.00001 0.00002 2.06346 R8 2.88106 -0.00002 -0.00002 -0.00006 -0.00009 2.88097 R9 2.72370 0.00002 0.00004 0.00004 0.00008 2.72378 R10 2.70041 0.00003 0.00010 0.00007 0.00017 2.70058 R11 2.06123 -0.00000 0.00000 -0.00001 -0.00001 2.06122 R12 2.06211 0.00000 0.00000 0.00001 0.00001 2.06212 R13 2.06235 0.00000 -0.00001 0.00000 -0.00000 2.06234 R14 2.29137 0.00003 0.00001 -0.00001 -0.00000 2.29137 R15 2.53687 0.00012 0.00001 0.00023 0.00024 2.53711 R16 2.74733 -0.00006 0.00007 -0.00020 -0.00013 2.74720 R17 2.85711 0.00001 -0.00003 0.00005 0.00003 2.85714 R18 2.06094 0.00000 0.00000 0.00001 0.00002 2.06096 R19 2.06087 0.00001 -0.00000 0.00002 0.00002 2.06089 R20 2.06342 -0.00001 -0.00001 -0.00001 -0.00002 2.06340 R21 2.06263 0.00000 0.00000 0.00000 0.00001 2.06264 R22 2.06262 0.00000 0.00000 0.00000 0.00001 2.06263 R23 2.71022 0.00003 -0.00004 0.00002 -0.00002 2.71020 R24 2.87348 0.00002 -0.00011 0.00006 -0.00005 2.87343 R25 2.05983 -0.00001 -0.00002 -0.00001 -0.00003 2.05979 R26 2.06751 -0.00001 0.00002 -0.00003 -0.00001 2.06750 R27 2.70300 0.00003 0.00002 0.00003 0.00005 2.70305 R28 2.06860 -0.00001 0.00001 -0.00003 -0.00001 2.06859 R29 2.05718 -0.00001 -0.00000 -0.00001 -0.00001 2.05717 A1 1.97966 0.00003 0.00000 0.00007 0.00008 1.97974 A2 1.93443 0.00000 0.00005 0.00004 0.00008 1.93451 A3 1.93761 -0.00000 0.00001 0.00001 0.00002 1.93763 A4 1.87681 -0.00002 -0.00004 -0.00009 -0.00013 1.87668 A5 1.87791 -0.00001 -0.00006 -0.00009 -0.00015 1.87777 A6 1.85152 0.00001 0.00004 0.00005 0.00009 1.85162 A7 1.98455 0.00001 0.00009 0.00003 0.00012 1.98467 A8 1.92388 -0.00000 -0.00002 0.00000 -0.00002 1.92386 A9 1.92082 -0.00000 -0.00002 0.00001 -0.00001 1.92081 A10 1.88460 -0.00001 -0.00006 -0.00006 -0.00013 1.88447 A11 1.88381 -0.00001 -0.00000 -0.00004 -0.00004 1.88377 A12 1.86157 0.00001 0.00002 0.00006 0.00008 1.86165 A13 1.95143 0.00001 0.00000 0.00005 0.00006 1.95148 A14 1.93168 0.00000 0.00019 0.00002 0.00021 1.93189 A15 1.89901 0.00000 -0.00004 0.00002 -0.00002 1.89899 A16 1.89613 -0.00000 -0.00014 -0.00005 -0.00019 1.89594 A17 1.93690 -0.00000 -0.00001 -0.00004 -0.00005 1.93685 A18 1.84601 -0.00001 0.00000 -0.00001 -0.00001 1.84600 A19 1.92443 -0.00002 -0.00008 -0.00005 -0.00013 1.92430 A20 1.92261 0.00000 0.00001 0.00001 0.00002 1.92262 A21 1.92573 0.00001 0.00002 0.00001 0.00003 1.92576 A22 1.89298 0.00001 0.00005 0.00009 0.00013 1.89311 A23 1.90069 0.00001 0.00002 0.00003 0.00006 1.90075 A24 1.89675 -0.00001 -0.00001 -0.00009 -0.00010 1.89665 A25 2.19335 0.00007 0.00004 0.00025 0.00028 2.19364 A26 1.93786 -0.00004 -0.00004 -0.00013 -0.00017 1.93769 A27 2.15198 -0.00003 -0.00000 -0.00011 -0.00011 2.15186 A28 2.04241 0.00004 0.00008 0.00004 0.00013 2.04254 A29 1.87934 0.00002 0.00001 0.00005 0.00007 1.87941 A30 1.89167 0.00000 -0.00002 0.00008 0.00007 1.89174 A31 1.89178 0.00000 -0.00001 0.00008 0.00007 1.89185 A32 1.95405 -0.00002 -0.00001 -0.00014 -0.00015 1.95391 A33 1.95396 -0.00002 -0.00001 -0.00015 -0.00015 1.95381 A34 1.89119 0.00002 0.00003 0.00008 0.00011 1.89130 A35 1.90871 -0.00001 0.00001 -0.00010 -0.00009 1.90861 A36 1.93908 0.00000 -0.00000 0.00003 0.00002 1.93910 A37 1.93922 0.00000 -0.00000 0.00003 0.00003 1.93925 A38 1.88901 0.00000 -0.00000 -0.00000 -0.00001 1.88900 A39 1.88905 0.00000 -0.00000 0.00000 -0.00000 1.88904 A40 1.89741 0.00000 0.00001 0.00005 0.00006 1.89747 A41 1.90449 0.00000 -0.00006 0.00004 -0.00002 1.90446 A42 1.80212 0.00000 -0.00018 0.00003 -0.00015 1.80197 A43 1.89983 0.00001 -0.00007 0.00004 -0.00003 1.89980 A44 1.92009 0.00000 0.00020 0.00000 0.00021 1.92030 A45 1.97940 -0.00001 0.00014 -0.00014 0.00000 1.97940 A46 1.94843 0.00000 -0.00009 0.00003 -0.00006 1.94837 A47 1.91061 0.00001 -0.00000 0.00004 0.00003 1.91064 A48 1.78697 0.00000 -0.00010 0.00004 -0.00006 1.78692 A49 1.95171 -0.00000 -0.00005 -0.00001 -0.00006 1.95165 A50 1.98650 -0.00001 0.00006 -0.00011 -0.00005 1.98645 A51 1.93393 -0.00000 0.00000 -0.00001 -0.00001 1.93393 A52 1.89007 0.00001 0.00007 0.00002 0.00009 1.89016 A53 1.91070 0.00001 0.00002 0.00006 0.00008 1.91078 A54 1.87207 0.00000 0.00010 0.00008 0.00018 1.87224 D1 -3.13357 -0.00000 -0.00017 -0.00024 -0.00041 -3.13398 D2 1.03067 0.00000 -0.00013 -0.00018 -0.00031 1.03035 D3 -1.01789 -0.00000 -0.00013 -0.00027 -0.00039 -1.01829 D4 -1.02039 -0.00001 -0.00019 -0.00027 -0.00046 -1.02085 D5 -3.13934 -0.00000 -0.00015 -0.00022 -0.00037 -3.13971 D6 1.09529 -0.00001 -0.00015 -0.00030 -0.00045 1.09484 D7 1.03265 0.00000 -0.00010 -0.00018 -0.00029 1.03237 D8 -1.08629 0.00001 -0.00006 -0.00013 -0.00019 -1.08648 D9 -3.13485 -0.00000 -0.00006 -0.00021 -0.00027 -3.13513 D10 -0.00801 -0.00000 -0.00034 -0.00024 -0.00058 -0.00860 D11 3.13394 0.00000 -0.00025 -0.00013 -0.00039 3.13355 D12 -2.15328 -0.00001 -0.00037 -0.00027 -0.00064 -2.15393 D13 0.98867 -0.00000 -0.00028 -0.00016 -0.00045 0.98822 D14 2.14211 -0.00000 -0.00037 -0.00024 -0.00062 2.14149 D15 -0.99912 0.00001 -0.00028 -0.00014 -0.00042 -0.99954 D16 3.08783 -0.00000 -0.00037 -0.00012 -0.00048 3.08734 D17 0.97137 -0.00000 -0.00032 -0.00011 -0.00043 0.97094 D18 -1.04987 0.00000 -0.00041 -0.00012 -0.00053 -1.05039 D19 -1.05466 -0.00000 -0.00038 -0.00014 -0.00052 -1.05518 D20 3.11207 -0.00000 -0.00034 -0.00013 -0.00047 3.11160 D21 1.09083 0.00000 -0.00043 -0.00014 -0.00057 1.09027 D22 0.95161 -0.00000 -0.00040 -0.00012 -0.00051 0.95109 D23 -1.16485 -0.00000 -0.00035 -0.00011 -0.00046 -1.16531 D24 3.09710 0.00000 -0.00044 -0.00012 -0.00056 3.09654 D25 3.08309 -0.00000 -0.00034 -0.00017 -0.00051 3.08258 D26 -1.11140 0.00000 -0.00033 -0.00009 -0.00042 -1.11182 D27 0.98281 -0.00000 -0.00033 -0.00018 -0.00051 0.98230 D28 -1.06319 0.00000 -0.00020 -0.00014 -0.00033 -1.06353 D29 1.02550 0.00001 -0.00019 -0.00006 -0.00025 1.02526 D30 3.11971 0.00000 -0.00019 -0.00015 -0.00034 3.11937 D31 0.95928 -0.00001 -0.00028 -0.00020 -0.00048 0.95880 D32 3.04798 -0.00000 -0.00027 -0.00012 -0.00039 3.04759 D33 -1.14100 -0.00001 -0.00027 -0.00022 -0.00049 -1.14148 D34 -2.09740 0.00001 0.00193 0.00008 0.00201 -2.09539 D35 2.03696 0.00000 0.00190 0.00003 0.00193 2.03889 D36 -0.04344 0.00001 0.00199 0.00011 0.00209 -0.04134 D37 2.49489 -0.00001 -0.00107 -0.00020 -0.00127 2.49362 D38 -1.63410 0.00000 -0.00111 -0.00015 -0.00125 -1.63536 D39 0.41915 -0.00001 -0.00128 -0.00023 -0.00151 0.41764 D40 3.14069 -0.00001 -0.00007 -0.00008 -0.00015 3.14053 D41 -0.00056 0.00000 0.00001 0.00002 0.00004 -0.00052 D42 3.13886 0.00000 -0.00009 0.00009 0.00001 3.13887 D43 -1.02724 -0.00001 -0.00010 0.00001 -0.00009 -1.02733 D44 1.02182 0.00001 -0.00008 0.00019 0.00012 1.02194 D45 3.14132 0.00000 -0.00002 0.00001 -0.00001 3.14131 D46 -1.05777 -0.00000 -0.00002 -0.00004 -0.00006 -1.05783 D47 1.05709 0.00000 -0.00001 0.00006 0.00004 1.05713 D48 1.06367 -0.00000 0.00000 -0.00005 -0.00004 1.06362 D49 -3.13542 -0.00001 -0.00000 -0.00010 -0.00010 -3.13552 D50 -1.02056 0.00000 0.00000 0.00000 0.00001 -1.02056 D51 -1.06413 0.00000 -0.00003 0.00005 0.00003 -1.06411 D52 1.01997 -0.00000 -0.00003 0.00000 -0.00003 1.01994 D53 3.13482 0.00001 -0.00003 0.00010 0.00008 3.13490 D54 -0.31832 -0.00001 -0.00187 0.00005 -0.00182 -0.32014 D55 -2.42635 0.00001 -0.00190 0.00018 -0.00172 -2.42807 D56 1.76336 -0.00000 -0.00198 0.00011 -0.00187 1.76149 D57 0.55704 -0.00000 0.00105 -0.00020 0.00085 0.55789 D58 -1.51407 0.00000 0.00113 -0.00021 0.00092 -1.51315 D59 2.59260 0.00000 0.00110 -0.00019 0.00090 2.59350 D60 2.61004 -0.00000 0.00092 -0.00020 0.00072 2.61076 D61 0.53893 0.00000 0.00100 -0.00021 0.00079 0.53972 D62 -1.63758 0.00000 0.00097 -0.00020 0.00077 -1.63681 D63 -1.50496 -0.00000 0.00096 -0.00023 0.00072 -1.50424 D64 2.70712 -0.00000 0.00103 -0.00024 0.00079 2.70791 D65 0.53061 -0.00000 0.00100 -0.00023 0.00077 0.53138 D66 -0.60481 0.00000 0.00013 0.00026 0.00038 -0.60443 D67 1.47879 0.00000 0.00002 0.00027 0.00028 1.47908 D68 -2.70854 0.00002 0.00008 0.00035 0.00043 -2.70811 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006339 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-1.128437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009999 -0.002836 0.015186 2 6 0 -0.003598 -0.003972 1.538445 3 6 0 1.398248 -0.000817 2.147188 4 6 0 1.354693 0.074666 3.669240 5 1 0 2.363681 0.015124 4.079285 6 1 0 0.907849 1.018366 3.986320 7 1 0 0.759948 -0.746547 4.072877 8 6 0 -1.397932 0.004583 -0.579390 9 8 0 -2.435938 0.000889 0.047331 10 8 0 -1.347099 0.015376 -1.920964 11 6 0 -2.616133 0.022130 -2.630130 12 6 0 -2.314273 0.037776 -4.111544 13 1 0 -3.251470 0.042858 -4.671799 14 1 0 -1.746587 0.928246 -4.387544 15 1 0 -1.745059 -0.845735 -4.406114 16 1 0 -3.178250 -0.865618 -2.337967 17 1 0 -3.179217 0.902961 -2.319600 18 1 0 0.519973 0.869686 -0.375213 19 1 0 0.513617 -0.876824 -0.379552 20 8 0 2.165663 1.114539 1.652641 21 6 0 3.332043 0.620728 0.979910 22 6 0 3.456938 -0.803063 1.498853 23 8 0 2.091717 -1.172429 1.712781 24 1 0 4.022830 -0.846815 2.434860 25 1 0 3.890014 -1.496496 0.780063 26 1 0 4.181858 1.252221 1.238988 27 1 0 3.177663 0.643253 -0.102983 28 1 0 -0.533721 -0.880371 1.917681 29 1 0 -0.535945 0.871557 1.915777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523273 0.000000 3 C 2.555112 1.528316 0.000000 4 C 3.901346 2.528127 1.524545 0.000000 5 H 4.706547 3.472786 2.159934 1.090752 0.000000 6 H 4.201810 2.804996 2.159081 1.091228 1.770476 7 H 4.196520 2.749139 2.161439 1.091345 1.775427 8 C 1.509944 2.535638 3.905492 5.062875 5.987745 9 O 2.426155 2.853020 4.371542 5.243334 6.268429 10 O 2.353050 3.711183 4.907856 6.209152 7.054989 11 C 3.713523 4.919658 6.240076 7.446629 8.355528 12 C 4.726650 6.104369 7.277088 8.602515 9.432573 13 H 5.698864 7.008423 8.253506 9.528415 10.397700 14 H 4.823555 6.246950 7.311352 8.675154 9.455966 15 H 4.823774 6.251322 7.317105 8.698674 9.467038 16 H 4.039744 5.084035 6.465975 7.584078 8.524660 17 H 4.039261 5.078542 6.459271 7.557024 8.512209 18 H 1.092967 2.167831 2.809207 4.205522 4.896129 19 H 1.092633 2.169814 2.816801 4.243283 4.909127 20 O 2.943347 2.443318 1.441360 2.409497 2.671427 21 C 3.533945 3.439290 2.342738 3.382395 3.303121 22 C 3.855034 3.551820 2.302638 3.146494 2.919464 23 O 2.943975 2.405417 1.429085 2.434375 2.661689 24 H 4.778162 4.210234 2.772526 3.080872 2.489949 25 H 4.245723 4.238277 3.211695 4.152559 3.936946 26 H 4.543625 4.380153 3.184873 3.909683 3.592139 27 H 3.254625 3.637803 2.940138 4.228023 4.306794 28 H 2.159592 1.092212 2.135133 2.747028 3.724162 29 H 2.157181 1.091936 2.134406 2.698922 3.717805 6 7 8 9 10 6 H 0.000000 7 H 1.773213 0.000000 8 C 5.214411 5.183071 0.000000 9 O 5.266100 5.193975 1.212538 0.000000 10 O 6.402092 6.398930 1.342581 2.249437 0.000000 11 C 7.562298 7.544475 2.385343 2.683602 1.453757 12 C 8.770349 8.777855 3.649232 4.160817 2.394695 13 H 9.654770 9.653186 4.492760 4.789263 3.345815 14 H 8.784973 8.981446 3.934051 4.582937 2.660252 15 H 8.996985 8.841843 3.935398 4.585548 2.660048 16 H 7.761585 7.524793 2.649411 2.644146 2.074405 17 H 7.515454 7.687760 2.647337 2.639803 2.074458 18 H 4.381269 4.738702 2.113871 3.109785 2.570049 19 H 4.775772 4.461140 2.114434 3.106845 2.575701 20 O 2.652810 3.361132 4.348927 4.999197 5.130137 21 C 3.882440 4.248712 5.018337 5.875671 5.538581 22 C 4.000369 3.728612 5.342391 6.122030 5.953466 23 O 3.371959 2.743180 4.337862 4.964883 5.142026 24 H 3.948295 3.652335 6.260609 6.937909 6.967977 25 H 5.049546 4.604602 5.662483 6.541921 6.083474 26 H 4.280381 4.871906 5.999762 6.839671 6.487252 27 H 4.692032 5.021423 4.644451 5.652234 4.916579 28 H 3.156358 2.517213 2.786640 2.809494 4.024815 29 H 2.528486 2.991769 2.778583 2.803414 4.013926 11 12 13 14 15 11 C 0.000000 12 C 1.511936 0.000000 13 H 2.138339 1.091903 0.000000 14 H 2.160013 1.091503 1.769007 0.000000 15 H 2.160110 1.091498 1.769028 1.774079 0.000000 16 H 1.090611 2.169828 2.505486 3.077072 2.516280 17 H 1.090575 2.169731 2.505562 2.515841 3.077058 18 H 3.954512 4.762897 5.776511 4.608636 4.931653 19 H 3.958353 4.770872 5.783173 4.942753 4.616902 20 O 6.511610 7.379368 8.395974 7.198906 7.472947 21 C 6.983660 7.625195 8.695883 7.395716 7.545643 22 C 7.389969 8.092616 9.153976 8.045109 7.869640 23 O 6.515497 7.402708 8.413645 7.507288 7.229692 24 H 8.395536 9.154057 10.208406 9.109457 8.948042 25 H 7.501040 8.048291 9.115548 8.022145 7.685959 26 H 7.918073 8.503104 9.573627 8.179809 8.449671 27 H 6.351404 6.826164 7.910013 6.533523 6.705759 28 H 5.082670 6.353338 7.187472 6.670682 6.438860 29 H 5.070896 6.339261 7.173352 6.418779 6.661633 16 17 18 19 20 16 H 0.000000 17 H 1.768674 0.000000 18 H 4.532167 4.179205 0.000000 19 H 4.179163 4.535245 1.746527 0.000000 20 O 6.957254 6.662672 2.623059 3.290074 0.000000 21 C 7.456638 7.304993 3.131465 3.469052 1.434176 22 C 7.664909 7.844084 3.864709 3.492418 2.316946 23 O 6.653965 6.953422 3.316675 2.637354 2.288953 24 H 8.639200 8.805457 4.807587 4.498487 2.812089 25 H 7.751160 8.083275 4.276758 3.623363 3.248427 26 H 8.452872 8.183578 4.020121 4.539658 2.062792 27 H 6.904309 6.737267 2.681175 3.079653 2.080498 28 H 5.010418 5.304099 3.070885 2.524719 3.366985 29 H 5.300367 4.992624 2.522618 3.070334 2.725246 21 22 23 24 25 21 C 0.000000 22 C 1.520553 0.000000 23 O 2.300200 1.430393 0.000000 24 H 2.178933 1.094649 2.087252 0.000000 25 H 2.198614 1.088605 2.051549 1.782716 0.000000 26 H 1.089996 2.194819 3.236062 2.421023 2.802004 27 H 1.094074 2.176167 2.788006 3.061904 2.421929 28 H 4.251687 4.013322 2.649567 4.585930 4.609037 29 H 3.987493 4.349862 3.335221 4.899457 5.146517 26 27 28 29 26 H 0.000000 27 H 1.783293 0.000000 28 H 5.219699 4.492092 0.000000 29 H 4.781278 4.233014 1.751931 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -0.396163 0.026011 0.001155 2 6 0 0.696024 1.087838 -0.002344 3 6 0 2.111950 0.513078 -0.025886 4 6 0 3.167433 1.610294 -0.105331 5 1 0 4.167194 1.176477 -0.060384 6 1 0 3.070293 2.158287 -1.043972 7 1 0 3.048701 2.311485 0.722479 8 6 0 -1.792354 0.600833 0.013897 9 8 0 -2.071397 1.780723 0.029468 10 8 0 -2.714854 -0.374596 0.006438 11 6 0 -4.109634 0.035102 0.018612 12 6 0 -4.956324 -1.217429 0.003394 13 1 0 -6.012470 -0.940434 0.012400 14 1 0 -4.766184 -1.809432 -0.893690 15 1 0 -4.758140 -1.836594 0.880164 16 1 0 -4.284366 0.634465 0.912852 17 1 0 -4.292100 0.661044 -0.855606 18 1 0 -0.313903 -0.619285 -0.877142 19 1 0 -0.301530 -0.630652 0.869305 20 8 0 2.283281 -0.372881 -1.149827 21 6 0 2.625005 -1.680311 -0.669502 22 6 0 3.099226 -1.416676 0.750953 23 8 0 2.300547 -0.294829 1.137730 24 1 0 4.164208 -1.165778 0.784410 25 1 0 2.897030 -2.234224 1.440732 26 1 0 3.397665 -2.101071 -1.312967 27 1 0 1.743437 -2.328027 -0.686746 28 1 0 0.605733 1.725398 0.879864 29 1 0 0.582834 1.738561 -0.871868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7136265 0.3293676 0.2980894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 850.7546229151 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.57D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379806/Gau-543561.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000051 -0.000010 0.000058 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13597923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1667 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 9.46D-15 for 1693 1667. Error on total polarization charges = 0.01574 SCF Done: E(RB3LYP) = -653.713627500 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000012022 0.000003989 -0.000005775 2 6 -0.000003843 0.000000397 -0.000014452 3 6 -0.000000474 0.000008174 0.000010792 4 6 0.000014417 0.000004792 -0.000009339 5 1 0.000001323 -0.000000513 -0.000006597 6 1 -0.000001530 0.000001655 0.000000036 7 1 -0.000002294 0.000005679 0.000003847 8 6 0.000020831 0.000000316 0.000078645 9 8 -0.000008608 0.000000058 -0.000010169 10 8 -0.000039040 0.000003801 -0.000072094 11 6 0.000041344 -0.000003284 0.000057595 12 6 0.000005642 -0.000002296 -0.000016104 13 1 -0.000007585 -0.000001717 0.000004814 14 1 -0.000004702 -0.000003234 0.000000416 15 1 -0.000006520 -0.000002797 0.000002408 16 1 -0.000003481 -0.000002192 -0.000003208 17 1 -0.000001365 0.000005026 -0.000005840 18 1 -0.000003271 -0.000001709 -0.000002868 19 1 -0.000003190 -0.000003684 0.000001348 20 8 -0.000004326 0.000015026 -0.000000874 21 6 0.000009498 -0.000003215 -0.000028614 22 6 0.000024397 -0.000000351 0.000009766 23 8 -0.000006679 -0.000022923 0.000008211 24 1 -0.000006268 -0.000001541 -0.000005197 25 1 -0.000009060 0.000000165 -0.000007279 26 1 0.000000566 -0.000005360 0.000004051 27 1 -0.000002161 -0.000001081 0.000004912 28 1 0.000002765 0.000000943 0.000000988 29 1 0.000005636 0.000005876 0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078645 RMS 0.000016275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049410 RMS 0.000007355 Search for a local minimum. Step number 9 out of a maximum of 161 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 1 2 3 4 5 6 7 8 9 DE= -2.40D-07 DEPred=-1.13D-07 R= 2.13D+00 Trust test= 2.13D+00 RLast= 6.42D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00421 0.00442 0.00463 0.00593 Eigenvalues --- 0.00632 0.01062 0.01111 0.02347 0.03500 Eigenvalues --- 0.03926 0.04588 0.04828 0.05046 0.05088 Eigenvalues --- 0.05210 0.05225 0.05439 0.05486 0.05622 Eigenvalues --- 0.05648 0.05685 0.05709 0.05870 0.06065 Eigenvalues --- 0.08004 0.08633 0.09628 0.09818 0.10197 Eigenvalues --- 0.10960 0.10992 0.11362 0.12012 0.12346 Eigenvalues --- 0.13282 0.13611 0.14554 0.15848 0.15974 Eigenvalues --- 0.15997 0.16000 0.16010 0.16078 0.19954 Eigenvalues --- 0.21590 0.21765 0.21986 0.22152 0.23134 Eigenvalues --- 0.24981 0.27060 0.27829 0.29883 0.30024 Eigenvalues --- 0.30361 0.30977 0.31334 0.33506 0.34142 Eigenvalues --- 0.34354 0.34495 0.34532 0.34583 0.34602 Eigenvalues --- 0.34606 0.34638 0.34648 0.34658 0.34675 Eigenvalues --- 0.34700 0.34718 0.34737 0.34936 0.36647 Eigenvalues --- 0.37402 0.38190 0.39690 0.40776 0.50419 Eigenvalues --- 0.94603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.60495092D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.95500 -1.37623 0.42122 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038567 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87857 -0.00001 0.00001 -0.00004 -0.00003 2.87854 R2 2.85338 -0.00002 -0.00011 0.00000 -0.00010 2.85328 R3 2.06541 -0.00000 -0.00002 0.00001 -0.00001 2.06540 R4 2.06478 0.00000 -0.00001 0.00002 0.00000 2.06478 R5 2.88810 0.00000 0.00002 -0.00002 -0.00000 2.88810 R6 2.06398 0.00000 0.00001 -0.00001 0.00000 2.06398 R7 2.06346 0.00000 0.00001 -0.00000 0.00001 2.06347 R8 2.88097 -0.00001 -0.00006 0.00002 -0.00004 2.88093 R9 2.72378 0.00001 0.00004 -0.00002 0.00002 2.72380 R10 2.70058 0.00001 0.00007 -0.00002 0.00005 2.70063 R11 2.06122 -0.00000 -0.00001 -0.00000 -0.00001 2.06121 R12 2.06212 0.00000 0.00001 -0.00000 0.00000 2.06213 R13 2.06234 0.00000 0.00000 0.00001 0.00001 2.06235 R14 2.29137 0.00000 -0.00001 -0.00001 -0.00002 2.29134 R15 2.53711 0.00005 0.00022 -0.00003 0.00019 2.53729 R16 2.74720 -0.00005 -0.00019 -0.00002 -0.00021 2.74700 R17 2.85714 0.00002 0.00005 0.00003 0.00008 2.85722 R18 2.06096 0.00000 0.00001 -0.00001 0.00001 2.06096 R19 2.06089 0.00000 0.00002 -0.00000 0.00001 2.06090 R20 2.06340 0.00000 -0.00001 0.00002 0.00001 2.06340 R21 2.06264 -0.00000 0.00000 -0.00001 -0.00000 2.06264 R22 2.06263 -0.00000 0.00000 -0.00001 -0.00000 2.06263 R23 2.71020 0.00001 0.00001 -0.00000 0.00001 2.71021 R24 2.87343 0.00001 0.00005 -0.00002 0.00003 2.87346 R25 2.05979 -0.00000 -0.00001 0.00001 -0.00000 2.05979 R26 2.06750 -0.00001 -0.00003 0.00000 -0.00003 2.06747 R27 2.70305 0.00001 0.00003 -0.00000 0.00003 2.70308 R28 2.06859 -0.00001 -0.00003 0.00000 -0.00002 2.06856 R29 2.05717 -0.00000 -0.00001 0.00001 -0.00000 2.05716 A1 1.97974 0.00001 0.00007 -0.00004 0.00003 1.97977 A2 1.93451 0.00000 0.00004 -0.00000 0.00003 1.93454 A3 1.93763 -0.00000 0.00001 -0.00002 -0.00001 1.93761 A4 1.87668 -0.00000 -0.00009 0.00006 -0.00003 1.87665 A5 1.87777 -0.00000 -0.00009 0.00003 -0.00006 1.87771 A6 1.85162 0.00000 0.00005 -0.00002 0.00003 1.85165 A7 1.98467 -0.00000 0.00003 -0.00005 -0.00001 1.98465 A8 1.92386 0.00000 0.00000 -0.00000 -0.00000 1.92386 A9 1.92081 0.00000 0.00001 0.00001 0.00002 1.92084 A10 1.88447 -0.00000 -0.00007 0.00003 -0.00003 1.88444 A11 1.88377 -0.00000 -0.00004 0.00002 -0.00002 1.88375 A12 1.86165 0.00000 0.00006 -0.00001 0.00005 1.86170 A13 1.95148 0.00001 0.00005 -0.00000 0.00005 1.95153 A14 1.93189 -0.00000 0.00003 -0.00004 -0.00001 1.93189 A15 1.89899 -0.00000 0.00002 -0.00007 -0.00005 1.89893 A16 1.89594 -0.00000 -0.00005 0.00004 -0.00001 1.89593 A17 1.93685 -0.00000 -0.00004 0.00002 -0.00002 1.93683 A18 1.84600 0.00001 -0.00001 0.00005 0.00004 1.84604 A19 1.92430 -0.00001 -0.00006 0.00000 -0.00005 1.92425 A20 1.92262 0.00000 0.00001 0.00001 0.00002 1.92264 A21 1.92576 0.00000 0.00001 0.00002 0.00003 1.92580 A22 1.89311 0.00000 0.00009 -0.00003 0.00006 1.89317 A23 1.90075 0.00000 0.00003 -0.00002 0.00001 1.90076 A24 1.89665 -0.00001 -0.00008 0.00001 -0.00007 1.89658 A25 2.19364 0.00002 0.00024 -0.00008 0.00016 2.19379 A26 1.93769 -0.00001 -0.00013 0.00005 -0.00008 1.93760 A27 2.15186 -0.00001 -0.00011 0.00004 -0.00007 2.15179 A28 2.04254 -0.00001 0.00005 -0.00006 -0.00001 2.04252 A29 1.87941 0.00001 0.00005 0.00002 0.00007 1.87948 A30 1.89174 0.00000 0.00008 -0.00001 0.00007 1.89181 A31 1.89185 0.00000 0.00007 -0.00001 0.00007 1.89191 A32 1.95391 -0.00001 -0.00013 0.00002 -0.00011 1.95380 A33 1.95381 -0.00001 -0.00014 0.00002 -0.00012 1.95369 A34 1.89130 0.00001 0.00008 -0.00005 0.00003 1.89133 A35 1.90861 -0.00001 -0.00010 0.00004 -0.00006 1.90855 A36 1.93910 0.00000 0.00002 -0.00001 0.00001 1.93912 A37 1.93925 0.00000 0.00003 -0.00001 0.00002 1.93926 A38 1.88900 0.00000 -0.00000 0.00000 -0.00000 1.88900 A39 1.88904 0.00000 0.00000 0.00000 0.00000 1.88905 A40 1.89747 0.00000 0.00005 -0.00002 0.00003 1.89750 A41 1.90446 -0.00000 0.00003 -0.00003 0.00001 1.90447 A42 1.80197 0.00000 0.00001 0.00000 0.00002 1.80198 A43 1.89980 -0.00000 0.00003 -0.00006 -0.00003 1.89976 A44 1.92030 -0.00000 0.00002 -0.00002 -0.00000 1.92030 A45 1.97940 -0.00000 -0.00012 0.00004 -0.00008 1.97932 A46 1.94837 0.00000 0.00002 0.00002 0.00004 1.94841 A47 1.91064 0.00000 0.00003 0.00002 0.00005 1.91070 A48 1.78692 0.00000 0.00003 0.00002 0.00005 1.78697 A49 1.95165 0.00000 -0.00001 0.00003 0.00002 1.95166 A50 1.98645 -0.00000 -0.00010 0.00002 -0.00008 1.98637 A51 1.93393 -0.00000 -0.00001 -0.00002 -0.00003 1.93390 A52 1.89016 -0.00000 0.00003 -0.00007 -0.00004 1.89012 A53 1.91078 0.00000 0.00006 0.00001 0.00007 1.91085 A54 1.87224 -0.00001 0.00008 -0.00004 0.00004 1.87229 D1 -3.13398 -0.00000 -0.00024 -0.00007 -0.00031 -3.13429 D2 1.03035 0.00000 -0.00018 -0.00007 -0.00026 1.03010 D3 -1.01829 -0.00000 -0.00027 -0.00007 -0.00033 -1.01862 D4 -1.02085 -0.00000 -0.00028 -0.00002 -0.00030 -1.02115 D5 -3.13971 0.00000 -0.00022 -0.00002 -0.00024 -3.13995 D6 1.09484 -0.00000 -0.00030 -0.00002 -0.00032 1.09452 D7 1.03237 0.00000 -0.00018 -0.00007 -0.00025 1.03212 D8 -1.08648 0.00000 -0.00013 -0.00007 -0.00019 -1.08668 D9 -3.13513 -0.00000 -0.00021 -0.00006 -0.00027 -3.13539 D10 -0.00860 -0.00000 -0.00026 -0.00012 -0.00037 -0.00897 D11 3.13355 -0.00000 -0.00015 -0.00018 -0.00032 3.13323 D12 -2.15393 -0.00000 -0.00029 -0.00013 -0.00042 -2.15435 D13 0.98822 -0.00000 -0.00018 -0.00019 -0.00037 0.98785 D14 2.14149 -0.00000 -0.00026 -0.00015 -0.00041 2.14108 D15 -0.99954 -0.00000 -0.00015 -0.00021 -0.00036 -0.99991 D16 3.08734 0.00000 -0.00014 0.00008 -0.00006 3.08728 D17 0.97094 0.00000 -0.00013 0.00005 -0.00008 0.97086 D18 -1.05039 -0.00000 -0.00015 0.00006 -0.00009 -1.05048 D19 -1.05518 -0.00000 -0.00016 0.00006 -0.00010 -1.05528 D20 3.11160 0.00000 -0.00015 0.00004 -0.00012 3.11148 D21 1.09027 -0.00000 -0.00017 0.00004 -0.00013 1.09014 D22 0.95109 0.00000 -0.00015 0.00008 -0.00007 0.95103 D23 -1.16531 0.00000 -0.00013 0.00005 -0.00008 -1.16539 D24 3.09654 -0.00000 -0.00015 0.00006 -0.00009 3.09645 D25 3.08258 -0.00000 -0.00019 0.00001 -0.00018 3.08241 D26 -1.11182 0.00000 -0.00011 -0.00001 -0.00012 -1.11194 D27 0.98230 -0.00000 -0.00020 0.00002 -0.00018 0.98212 D28 -1.06353 -0.00000 -0.00015 -0.00001 -0.00016 -1.06369 D29 1.02526 0.00000 -0.00007 -0.00003 -0.00010 1.02516 D30 3.11937 -0.00000 -0.00016 0.00000 -0.00016 3.11921 D31 0.95880 0.00000 -0.00022 0.00008 -0.00013 0.95867 D32 3.04759 0.00000 -0.00014 0.00006 -0.00008 3.04751 D33 -1.14148 0.00000 -0.00023 0.00009 -0.00013 -1.14162 D34 -2.09539 0.00000 0.00023 0.00005 0.00028 -2.09511 D35 2.03889 -0.00000 0.00019 0.00004 0.00023 2.03912 D36 -0.04134 0.00000 0.00026 -0.00003 0.00024 -0.04110 D37 2.49362 -0.00000 -0.00028 -0.00004 -0.00033 2.49329 D38 -1.63536 -0.00000 -0.00023 -0.00008 -0.00031 -1.63567 D39 0.41764 -0.00000 -0.00032 0.00001 -0.00031 0.41733 D40 3.14053 -0.00000 -0.00008 0.00000 -0.00008 3.14045 D41 -0.00052 -0.00000 0.00002 -0.00005 -0.00003 -0.00055 D42 3.13887 0.00000 0.00008 0.00006 0.00014 3.13901 D43 -1.02733 -0.00000 -0.00000 0.00009 0.00009 -1.02724 D44 1.02194 0.00001 0.00018 0.00002 0.00020 1.02214 D45 3.14131 0.00000 0.00001 0.00000 0.00001 3.14132 D46 -1.05783 -0.00000 -0.00004 0.00002 -0.00002 -1.05785 D47 1.05713 0.00000 0.00005 -0.00001 0.00004 1.05717 D48 1.06362 -0.00000 -0.00004 -0.00001 -0.00006 1.06356 D49 -3.13552 -0.00000 -0.00009 0.00000 -0.00009 -3.13561 D50 -1.02056 -0.00000 0.00000 -0.00003 -0.00003 -1.02059 D51 -1.06411 0.00000 0.00005 0.00002 0.00007 -1.06404 D52 1.01994 0.00000 0.00000 0.00004 0.00004 1.01998 D53 3.13490 0.00000 0.00010 0.00000 0.00010 3.13499 D54 -0.32014 -0.00000 -0.00010 0.00002 -0.00008 -0.32022 D55 -2.42807 0.00000 0.00001 0.00001 0.00002 -2.42805 D56 1.76149 0.00000 -0.00006 0.00004 -0.00002 1.76147 D57 0.55789 0.00000 -0.00010 -0.00000 -0.00010 0.55779 D58 -1.51315 0.00000 -0.00010 -0.00000 -0.00011 -1.51326 D59 2.59350 -0.00000 -0.00009 -0.00006 -0.00016 2.59335 D60 2.61076 -0.00000 -0.00012 -0.00006 -0.00017 2.61058 D61 0.53972 -0.00000 -0.00012 -0.00006 -0.00018 0.53954 D62 -1.63681 -0.00000 -0.00011 -0.00012 -0.00023 -1.63704 D63 -1.50424 0.00000 -0.00014 0.00001 -0.00013 -1.50437 D64 2.70791 0.00000 -0.00015 0.00001 -0.00014 2.70777 D65 0.53138 -0.00000 -0.00014 -0.00005 -0.00018 0.53119 D66 -0.60443 0.00000 0.00026 0.00001 0.00026 -0.60417 D67 1.47908 0.00000 0.00026 0.00004 0.00030 1.47937 D68 -2.70811 0.00001 0.00034 -0.00000 0.00034 -2.70777 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-2.139828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5233 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5099 -DE/DX = 0.0 ! ! R3 R(1,18) 1.093 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5283 -DE/DX = 0.0 ! ! R6 R(2,28) 1.0922 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0919 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5245 -DE/DX = 0.0 ! ! R9 R(3,20) 1.4414 -DE/DX = 0.0 ! ! R10 R(3,23) 1.4291 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0908 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0913 -DE/DX = 0.0 ! ! R14 R(8,9) 1.2125 -DE/DX = 0.0 ! ! R15 R(8,10) 1.3426 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4538 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5119 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0906 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0906 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0915 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4342 -DE/DX = 0.0 ! ! R24 R(21,22) 1.5206 -DE/DX = 0.0 ! ! R25 R(21,26) 1.09 -DE/DX = 0.0 ! ! R26 R(21,27) 1.0941 -DE/DX = 0.0 ! ! R27 R(22,23) 1.4304 -DE/DX = 0.0 ! ! R28 R(22,24) 1.0946 -DE/DX = 0.0 ! ! R29 R(22,25) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,8) 113.4305 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.8392 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.0178 -DE/DX = 0.0 ! ! A4 A(8,1,18) 107.5259 -DE/DX = 0.0 ! ! A5 A(8,1,19) 107.5881 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.0897 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7132 -DE/DX = 0.0 ! ! A8 A(1,2,28) 110.2291 -DE/DX = 0.0 ! ! A9 A(1,2,29) 110.0545 -DE/DX = 0.0 ! ! A10 A(3,2,28) 107.9723 -DE/DX = 0.0 ! ! A11 A(3,2,29) 107.9319 -DE/DX = 0.0 ! ! A12 A(28,2,29) 106.6645 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8116 -DE/DX = 0.0 ! ! A14 A(2,3,20) 110.6892 -DE/DX = 0.0 ! ! A15 A(2,3,23) 108.8039 -DE/DX = 0.0 ! ! A16 A(4,3,20) 108.6295 -DE/DX = 0.0 ! ! A17 A(4,3,23) 110.9733 -DE/DX = 0.0 ! ! A18 A(20,3,23) 105.7682 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2541 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.1582 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.3382 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4675 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.905 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6703 -DE/DX = 0.0 ! ! A25 A(1,8,9) 125.686 -DE/DX = 0.0 ! ! A26 A(1,8,10) 111.0213 -DE/DX = 0.0 ! ! A27 A(9,8,10) 123.2927 -DE/DX = 0.0 ! ! A28 A(8,10,11) 117.0287 -DE/DX = 0.0 ! ! A29 A(10,11,12) 107.682 -DE/DX = 0.0 ! ! A30 A(10,11,16) 108.3886 -DE/DX = 0.0 ! ! A31 A(10,11,17) 108.3948 -DE/DX = 0.0 ! ! A32 A(12,11,16) 111.9507 -DE/DX = 0.0 ! ! A33 A(12,11,17) 111.9451 -DE/DX = 0.0 ! ! A34 A(16,11,17) 108.3634 -DE/DX = 0.0 ! ! A35 A(11,12,13) 109.3554 -DE/DX = 0.0 ! ! A36 A(11,12,14) 111.1025 -DE/DX = 0.0 ! ! A37 A(11,12,15) 111.1107 -DE/DX = 0.0 ! ! A38 A(13,12,14) 108.232 -DE/DX = 0.0 ! ! A39 A(13,12,15) 108.2342 -DE/DX = 0.0 ! ! A40 A(14,12,15) 108.717 -DE/DX = 0.0 ! ! A41 A(3,20,21) 109.1178 -DE/DX = 0.0 ! ! A42 A(20,21,22) 103.2452 -DE/DX = 0.0 ! ! A43 A(20,21,26) 108.8503 -DE/DX = 0.0 ! ! A44 A(20,21,27) 110.0251 -DE/DX = 0.0 ! ! A45 A(22,21,26) 113.4112 -DE/DX = 0.0 ! ! A46 A(22,21,27) 111.6334 -DE/DX = 0.0 ! ! A47 A(26,21,27) 109.4718 -DE/DX = 0.0 ! ! A48 A(21,22,23) 102.3827 -DE/DX = 0.0 ! ! A49 A(21,22,24) 111.8213 -DE/DX = 0.0 ! ! A50 A(21,22,25) 113.8151 -DE/DX = 0.0 ! ! A51 A(23,22,24) 110.8059 -DE/DX = 0.0 ! ! A52 A(23,22,25) 108.2983 -DE/DX = 0.0 ! ! A53 A(24,22,25) 109.4797 -DE/DX = 0.0 ! ! A54 A(3,23,22) 107.2717 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.5638 -DE/DX = 0.0 ! ! D2 D(8,1,2,28) 59.0349 -DE/DX = 0.0 ! ! D3 D(8,1,2,29) -58.3436 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -58.4906 -DE/DX = 0.0 ! ! D5 D(18,1,2,28) -179.8919 -DE/DX = 0.0 ! ! D6 D(18,1,2,29) 62.7296 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 59.1504 -DE/DX = 0.0 ! ! D8 D(19,1,2,28) -62.251 -DE/DX = 0.0 ! ! D9 D(19,1,2,29) -179.6294 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) -0.4925 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) 179.5393 -DE/DX = 0.0 ! ! D12 D(18,1,8,9) -123.411 -DE/DX = 0.0 ! ! D13 D(18,1,8,10) 56.6208 -DE/DX = 0.0 ! ! D14 D(19,1,8,9) 122.6985 -DE/DX = 0.0 ! ! D15 D(19,1,8,10) -57.2697 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 176.8918 -DE/DX = 0.0 ! ! D17 D(1,2,3,20) 55.6307 -DE/DX = 0.0 ! ! D18 D(1,2,3,23) -60.1832 -DE/DX = 0.0 ! ! D19 D(28,2,3,4) -60.4574 -DE/DX = 0.0 ! ! D20 D(28,2,3,20) 178.2816 -DE/DX = 0.0 ! ! D21 D(28,2,3,23) 62.4676 -DE/DX = 0.0 ! ! D22 D(29,2,3,4) 54.4936 -DE/DX = 0.0 ! ! D23 D(29,2,3,20) -66.7674 -DE/DX = 0.0 ! ! D24 D(29,2,3,23) 177.4187 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 176.6189 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -63.7024 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 56.2814 -DE/DX = 0.0 ! ! D28 D(20,3,4,5) -60.9356 -DE/DX = 0.0 ! ! D29 D(20,3,4,6) 58.743 -DE/DX = 0.0 ! ! D30 D(20,3,4,7) 178.7269 -DE/DX = 0.0 ! ! D31 D(23,3,4,5) 54.9352 -DE/DX = 0.0 ! ! D32 D(23,3,4,6) 174.6139 -DE/DX = 0.0 ! ! D33 D(23,3,4,7) -65.4022 -DE/DX = 0.0 ! ! D34 D(2,3,20,21) -120.0571 -DE/DX = 0.0 ! ! D35 D(4,3,20,21) 116.8198 -DE/DX = 0.0 ! ! D36 D(23,3,20,21) -2.3688 -DE/DX = 0.0 ! ! D37 D(2,3,23,22) 142.8736 -DE/DX = 0.0 ! ! D38 D(4,3,23,22) -93.699 -DE/DX = 0.0 ! ! D39 D(20,3,23,22) 23.9292 -DE/DX = 0.0 ! ! D40 D(1,8,10,11) 179.9393 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -0.0298 -DE/DX = 0.0 ! ! D42 D(8,10,11,12) 179.8438 -DE/DX = 0.0 ! ! D43 D(8,10,11,16) -58.8619 -DE/DX = 0.0 ! ! D44 D(8,10,11,17) 58.5527 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) 179.9839 -DE/DX = 0.0 ! ! D46 D(10,11,12,14) -60.6091 -DE/DX = 0.0 ! ! D47 D(10,11,12,15) 60.5691 -DE/DX = 0.0 ! ! D48 D(16,11,12,13) 60.9411 -DE/DX = 0.0 ! ! D49 D(16,11,12,14) -179.652 -DE/DX = 0.0 ! ! D50 D(16,11,12,15) -58.4737 -DE/DX = 0.0 ! ! D51 D(17,11,12,13) -60.9688 -DE/DX = 0.0 ! ! D52 D(17,11,12,14) 58.4381 -DE/DX = 0.0 ! ! D53 D(17,11,12,15) 179.6164 -DE/DX = 0.0 ! ! D54 D(3,20,21,22) -18.3425 -DE/DX = 0.0 ! ! D55 D(3,20,21,26) -139.1183 -DE/DX = 0.0 ! ! D56 D(3,20,21,27) 100.9258 -DE/DX = 0.0 ! ! D57 D(20,21,22,23) 31.9647 -DE/DX = 0.0 ! ! D58 D(20,21,22,24) -86.6971 -DE/DX = 0.0 ! ! D59 D(20,21,22,25) 148.5968 -DE/DX = 0.0 ! ! D60 D(26,21,22,23) 149.5854 -DE/DX = 0.0 ! ! D61 D(26,21,22,24) 30.9236 -DE/DX = 0.0 ! ! D62 D(26,21,22,25) -93.7825 -DE/DX = 0.0 ! ! D63 D(27,21,22,23) -86.1864 -DE/DX = 0.0 ! ! D64 D(27,21,22,24) 155.1518 -DE/DX = 0.0 ! ! D65 D(27,21,22,25) 30.4457 -DE/DX = 0.0 ! ! D66 D(21,22,23,3) -34.6311 -DE/DX = 0.0 ! ! D67 D(24,22,23,3) 84.7449 -DE/DX = 0.0 ! ! D68 D(25,22,23,3) -155.1633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009999 -0.002836 0.015186 2 6 0 -0.003598 -0.003972 1.538445 3 6 0 1.398248 -0.000817 2.147188 4 6 0 1.354693 0.074666 3.669240 5 1 0 2.363681 0.015124 4.079285 6 1 0 0.907849 1.018366 3.986320 7 1 0 0.759948 -0.746547 4.072877 8 6 0 -1.397932 0.004583 -0.579390 9 8 0 -2.435938 0.000889 0.047331 10 8 0 -1.347099 0.015376 -1.920964 11 6 0 -2.616133 0.022130 -2.630130 12 6 0 -2.314273 0.037776 -4.111544 13 1 0 -3.251470 0.042858 -4.671799 14 1 0 -1.746587 0.928246 -4.387544 15 1 0 -1.745059 -0.845735 -4.406114 16 1 0 -3.178250 -0.865618 -2.337967 17 1 0 -3.179217 0.902961 -2.319600 18 1 0 0.519973 0.869686 -0.375213 19 1 0 0.513617 -0.876824 -0.379552 20 8 0 2.165663 1.114539 1.652641 21 6 0 3.332043 0.620728 0.979910 22 6 0 3.456938 -0.803063 1.498853 23 8 0 2.091717 -1.172429 1.712781 24 1 0 4.022830 -0.846815 2.434860 25 1 0 3.890014 -1.496496 0.780063 26 1 0 4.181858 1.252221 1.238988 27 1 0 3.177663 0.643253 -0.102983 28 1 0 -0.533721 -0.880371 1.917681 29 1 0 -0.535945 0.871557 1.915777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523273 0.000000 3 C 2.555112 1.528316 0.000000 4 C 3.901346 2.528127 1.524545 0.000000 5 H 4.706547 3.472786 2.159934 1.090752 0.000000 6 H 4.201810 2.804996 2.159081 1.091228 1.770476 7 H 4.196520 2.749139 2.161439 1.091345 1.775427 8 C 1.509944 2.535638 3.905492 5.062875 5.987745 9 O 2.426155 2.853020 4.371542 5.243334 6.268429 10 O 2.353050 3.711183 4.907856 6.209152 7.054989 11 C 3.713523 4.919658 6.240076 7.446629 8.355528 12 C 4.726650 6.104369 7.277088 8.602515 9.432573 13 H 5.698864 7.008423 8.253506 9.528415 10.397700 14 H 4.823555 6.246950 7.311352 8.675154 9.455966 15 H 4.823774 6.251322 7.317105 8.698674 9.467038 16 H 4.039744 5.084035 6.465975 7.584078 8.524660 17 H 4.039261 5.078542 6.459271 7.557024 8.512209 18 H 1.092967 2.167831 2.809207 4.205522 4.896129 19 H 1.092633 2.169814 2.816801 4.243283 4.909127 20 O 2.943347 2.443318 1.441360 2.409497 2.671427 21 C 3.533945 3.439290 2.342738 3.382395 3.303121 22 C 3.855034 3.551820 2.302638 3.146494 2.919464 23 O 2.943975 2.405417 1.429085 2.434375 2.661689 24 H 4.778162 4.210234 2.772526 3.080872 2.489949 25 H 4.245723 4.238277 3.211695 4.152559 3.936946 26 H 4.543625 4.380153 3.184873 3.909683 3.592139 27 H 3.254625 3.637803 2.940138 4.228023 4.306794 28 H 2.159592 1.092212 2.135133 2.747028 3.724162 29 H 2.157181 1.091936 2.134406 2.698922 3.717805 6 7 8 9 10 6 H 0.000000 7 H 1.773213 0.000000 8 C 5.214411 5.183071 0.000000 9 O 5.266100 5.193975 1.212538 0.000000 10 O 6.402092 6.398930 1.342581 2.249437 0.000000 11 C 7.562298 7.544475 2.385343 2.683602 1.453757 12 C 8.770349 8.777855 3.649232 4.160817 2.394695 13 H 9.654770 9.653186 4.492760 4.789263 3.345815 14 H 8.784973 8.981446 3.934051 4.582937 2.660252 15 H 8.996985 8.841843 3.935398 4.585548 2.660048 16 H 7.761585 7.524793 2.649411 2.644146 2.074405 17 H 7.515454 7.687760 2.647337 2.639803 2.074458 18 H 4.381269 4.738702 2.113871 3.109785 2.570049 19 H 4.775772 4.461140 2.114434 3.106845 2.575701 20 O 2.652810 3.361132 4.348927 4.999197 5.130137 21 C 3.882440 4.248712 5.018337 5.875671 5.538581 22 C 4.000369 3.728612 5.342391 6.122030 5.953466 23 O 3.371959 2.743180 4.337862 4.964883 5.142026 24 H 3.948295 3.652335 6.260609 6.937909 6.967977 25 H 5.049546 4.604602 5.662483 6.541921 6.083474 26 H 4.280381 4.871906 5.999762 6.839671 6.487252 27 H 4.692032 5.021423 4.644451 5.652234 4.916579 28 H 3.156358 2.517213 2.786640 2.809494 4.024815 29 H 2.528486 2.991769 2.778583 2.803414 4.013926 11 12 13 14 15 11 C 0.000000 12 C 1.511936 0.000000 13 H 2.138339 1.091903 0.000000 14 H 2.160013 1.091503 1.769007 0.000000 15 H 2.160110 1.091498 1.769028 1.774079 0.000000 16 H 1.090611 2.169828 2.505486 3.077072 2.516280 17 H 1.090575 2.169731 2.505562 2.515841 3.077058 18 H 3.954512 4.762897 5.776511 4.608636 4.931653 19 H 3.958353 4.770872 5.783173 4.942753 4.616902 20 O 6.511610 7.379368 8.395974 7.198906 7.472947 21 C 6.983660 7.625195 8.695883 7.395716 7.545643 22 C 7.389969 8.092616 9.153976 8.045109 7.869640 23 O 6.515497 7.402708 8.413645 7.507288 7.229692 24 H 8.395536 9.154057 10.208406 9.109457 8.948042 25 H 7.501040 8.048291 9.115548 8.022145 7.685959 26 H 7.918073 8.503104 9.573627 8.179809 8.449671 27 H 6.351404 6.826164 7.910013 6.533523 6.705759 28 H 5.082670 6.353338 7.187472 6.670682 6.438860 29 H 5.070896 6.339261 7.173352 6.418779 6.661633 16 17 18 19 20 16 H 0.000000 17 H 1.768674 0.000000 18 H 4.532167 4.179205 0.000000 19 H 4.179163 4.535245 1.746527 0.000000 20 O 6.957254 6.662672 2.623059 3.290074 0.000000 21 C 7.456638 7.304993 3.131465 3.469052 1.434176 22 C 7.664909 7.844084 3.864709 3.492418 2.316946 23 O 6.653965 6.953422 3.316675 2.637354 2.288953 24 H 8.639200 8.805457 4.807587 4.498487 2.812089 25 H 7.751160 8.083275 4.276758 3.623363 3.248427 26 H 8.452872 8.183578 4.020121 4.539658 2.062792 27 H 6.904309 6.737267 2.681175 3.079653 2.080498 28 H 5.010418 5.304099 3.070885 2.524719 3.366985 29 H 5.300367 4.992624 2.522618 3.070334 2.725246 21 22 23 24 25 21 C 0.000000 22 C 1.520553 0.000000 23 O 2.300200 1.430393 0.000000 24 H 2.178933 1.094649 2.087252 0.000000 25 H 2.198614 1.088605 2.051549 1.782716 0.000000 26 H 1.089996 2.194819 3.236062 2.421023 2.802004 27 H 1.094074 2.176167 2.788006 3.061904 2.421929 28 H 4.251687 4.013322 2.649567 4.585930 4.609037 29 H 3.987493 4.349862 3.335221 4.899457 5.146517 26 27 28 29 26 H 0.000000 27 H 1.783293 0.000000 28 H 5.219699 4.492092 0.000000 29 H 4.781278 4.233014 1.751931 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -0.396163 0.026011 0.001155 2 6 0 0.696024 1.087838 -0.002344 3 6 0 2.111950 0.513078 -0.025886 4 6 0 3.167433 1.610294 -0.105331 5 1 0 4.167194 1.176477 -0.060384 6 1 0 3.070293 2.158287 -1.043972 7 1 0 3.048701 2.311485 0.722479 8 6 0 -1.792354 0.600833 0.013897 9 8 0 -2.071397 1.780723 0.029468 10 8 0 -2.714854 -0.374596 0.006438 11 6 0 -4.109634 0.035102 0.018612 12 6 0 -4.956324 -1.217429 0.003394 13 1 0 -6.012470 -0.940434 0.012400 14 1 0 -4.766184 -1.809432 -0.893690 15 1 0 -4.758140 -1.836594 0.880164 16 1 0 -4.284366 0.634465 0.912852 17 1 0 -4.292100 0.661044 -0.855606 18 1 0 -0.313903 -0.619285 -0.877142 19 1 0 -0.301530 -0.630652 0.869305 20 8 0 2.283281 -0.372881 -1.149827 21 6 0 2.625005 -1.680311 -0.669502 22 6 0 3.099226 -1.416676 0.750953 23 8 0 2.300547 -0.294829 1.137730 24 1 0 4.164208 -1.165778 0.784410 25 1 0 2.897030 -2.234224 1.440732 26 1 0 3.397665 -2.101071 -1.312967 27 1 0 1.743437 -2.328027 -0.686746 28 1 0 0.605733 1.725398 0.879864 29 1 0 0.582834 1.738561 -0.871868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7136265 0.3293676 0.2980894 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17314 -19.14017 -19.13548 -19.12047 -10.30862 Alpha occ. eigenvalues -- -10.28179 -10.22981 -10.22387 -10.22265 -10.18398 Alpha occ. eigenvalues -- -10.17459 -10.16674 -10.16164 -1.11418 -1.09433 Alpha occ. eigenvalues -- -1.02797 -1.00024 -0.82211 -0.79118 -0.76138 Alpha occ. eigenvalues -- -0.71826 -0.68183 -0.63994 -0.63071 -0.58190 Alpha occ. eigenvalues -- -0.56889 -0.52673 -0.50805 -0.50399 -0.49813 Alpha occ. eigenvalues -- -0.48496 -0.47587 -0.45987 -0.44037 -0.43159 Alpha occ. eigenvalues -- -0.42307 -0.40987 -0.40262 -0.39896 -0.39461 Alpha occ. eigenvalues -- -0.37769 -0.36939 -0.36847 -0.35803 -0.35581 Alpha occ. eigenvalues -- -0.35002 -0.34788 -0.31440 -0.29094 -0.28200 Alpha occ. eigenvalues -- -0.26731 Alpha virt. eigenvalues -- -0.00354 0.00140 0.01228 0.01684 0.02454 Alpha virt. eigenvalues -- 0.02940 0.03190 0.04260 0.04477 0.04794 Alpha virt. eigenvalues -- 0.05080 0.05252 0.06608 0.06700 0.07495 Alpha virt. eigenvalues -- 0.07674 0.07960 0.08571 0.08913 0.09517 Alpha virt. eigenvalues -- 0.10059 0.10139 0.10917 0.11256 0.12580 Alpha virt. eigenvalues -- 0.13275 0.13543 0.13994 0.14337 0.14694 Alpha virt. eigenvalues -- 0.15428 0.15625 0.16080 0.16260 0.16562 Alpha virt. eigenvalues -- 0.17636 0.18225 0.18889 0.19190 0.19360 Alpha virt. eigenvalues -- 0.19567 0.20025 0.20294 0.20801 0.20912 Alpha virt. eigenvalues -- 0.21574 0.22499 0.23146 0.23614 0.24051 Alpha virt. eigenvalues -- 0.24112 0.24433 0.24814 0.25344 0.26249 Alpha virt. eigenvalues -- 0.26365 0.26970 0.27777 0.27960 0.28238 Alpha virt. eigenvalues -- 0.28725 0.29258 0.29969 0.30779 0.31366 Alpha virt. eigenvalues -- 0.31727 0.31887 0.32707 0.32930 0.33800 Alpha virt. eigenvalues -- 0.33823 0.34341 0.35198 0.36256 0.37356 Alpha virt. eigenvalues -- 0.37667 0.38580 0.39310 0.39642 0.40246 Alpha virt. eigenvalues -- 0.41329 0.43871 0.44732 0.45318 0.46014 Alpha virt. eigenvalues -- 0.47004 0.48898 0.49058 0.50309 0.50971 Alpha virt. eigenvalues -- 0.51097 0.51620 0.53343 0.53856 0.54365 Alpha virt. eigenvalues -- 0.54728 0.56124 0.56460 0.56945 0.58982 Alpha virt. eigenvalues -- 0.59578 0.60406 0.60940 0.61327 0.62013 Alpha virt. eigenvalues -- 0.62255 0.62803 0.63904 0.64951 0.65255 Alpha virt. eigenvalues -- 0.65808 0.66598 0.67116 0.67516 0.68660 Alpha virt. eigenvalues -- 0.69867 0.70970 0.72049 0.72403 0.73033 Alpha virt. eigenvalues -- 0.73514 0.73725 0.74646 0.76123 0.77020 Alpha virt. eigenvalues -- 0.78368 0.79536 0.80073 0.80952 0.81751 Alpha virt. eigenvalues -- 0.84107 0.85121 0.87783 0.90107 0.91169 Alpha virt. eigenvalues -- 0.91983 0.92310 0.92795 0.93483 0.95043 Alpha virt. eigenvalues -- 0.96836 0.98014 0.99500 1.01170 1.02298 Alpha virt. eigenvalues -- 1.03310 1.03989 1.06369 1.06611 1.08487 Alpha virt. eigenvalues -- 1.09493 1.10232 1.10451 1.10863 1.13025 Alpha virt. eigenvalues -- 1.13927 1.15338 1.15604 1.15968 1.17511 Alpha virt. eigenvalues -- 1.19410 1.19776 1.20657 1.21823 1.22706 Alpha virt. eigenvalues -- 1.23168 1.23963 1.24376 1.25291 1.27255 Alpha virt. eigenvalues -- 1.27737 1.29462 1.30205 1.30601 1.32394 Alpha virt. eigenvalues -- 1.33159 1.33943 1.36128 1.36826 1.39094 Alpha virt. eigenvalues -- 1.40232 1.40791 1.42345 1.44972 1.45571 Alpha virt. eigenvalues -- 1.47049 1.48351 1.49280 1.50957 1.52536 Alpha virt. eigenvalues -- 1.54122 1.55908 1.57657 1.59413 1.60710 Alpha virt. eigenvalues -- 1.62385 1.63049 1.70691 1.71285 1.72212 Alpha virt. eigenvalues -- 1.72890 1.74338 1.74869 1.76446 1.76967 Alpha virt. eigenvalues -- 1.78789 1.81267 1.81551 1.82805 1.84651 Alpha virt. eigenvalues -- 1.86061 1.86633 1.88893 1.89811 1.93927 Alpha virt. eigenvalues -- 1.95593 1.98016 2.00766 2.02012 2.06839 Alpha virt. eigenvalues -- 2.07675 2.09348 2.11278 2.12244 2.13999 Alpha virt. eigenvalues -- 2.15377 2.18358 2.19983 2.21165 2.21711 Alpha virt. eigenvalues -- 2.22768 2.23102 2.24254 2.25627 2.26287 Alpha virt. eigenvalues -- 2.27633 2.28671 2.29262 2.30609 2.31094 Alpha virt. eigenvalues -- 2.31913 2.33975 2.35044 2.35712 2.37774 Alpha virt. eigenvalues -- 2.38924 2.39984 2.40499 2.40809 2.43078 Alpha virt. eigenvalues -- 2.45149 2.46653 2.47139 2.49033 2.49573 Alpha virt. eigenvalues -- 2.51135 2.52553 2.55886 2.56269 2.58536 Alpha virt. eigenvalues -- 2.61629 2.66262 2.67671 2.69263 2.69686 Alpha virt. eigenvalues -- 2.70968 2.73504 2.75941 2.77261 2.79751 Alpha virt. eigenvalues -- 2.80817 2.81372 2.85766 2.88126 2.88950 Alpha virt. eigenvalues -- 2.91911 2.92526 2.94362 2.95958 2.97468 Alpha virt. eigenvalues -- 3.00621 3.10987 3.13442 3.18235 3.19107 Alpha virt. eigenvalues -- 3.21953 3.24209 3.25694 3.26705 3.28552 Alpha virt. eigenvalues -- 3.30496 3.31271 3.32479 3.33283 3.34850 Alpha virt. eigenvalues -- 3.36128 3.36548 3.37356 3.38889 3.40137 Alpha virt. eigenvalues -- 3.40957 3.41776 3.42688 3.47052 3.48124 Alpha virt. eigenvalues -- 3.49663 3.50449 3.50846 3.53500 3.54269 Alpha virt. eigenvalues -- 3.54909 3.56217 3.56791 3.58076 3.59062 Alpha virt. eigenvalues -- 3.60249 3.61645 3.63851 3.64390 3.65336 Alpha virt. eigenvalues -- 3.66071 3.67631 3.70034 3.72979 3.73904 Alpha virt. eigenvalues -- 3.76051 3.77835 3.81484 3.87642 3.92315 Alpha virt. eigenvalues -- 3.93037 3.97791 4.02327 4.03505 4.09408 Alpha virt. eigenvalues -- 4.14501 4.18908 4.20541 4.21947 4.23077 Alpha virt. eigenvalues -- 4.23460 4.24458 4.24953 4.28654 4.30748 Alpha virt. eigenvalues -- 4.32258 4.37063 4.50028 4.50458 4.52467 Alpha virt. eigenvalues -- 4.61546 5.01580 5.07840 5.17280 5.23245 Alpha virt. eigenvalues -- 5.31421 5.40833 5.43367 5.51443 5.53727 Alpha virt. eigenvalues -- 5.77675 5.80457 6.09198 6.78077 6.89243 Alpha virt. eigenvalues -- 6.94331 6.98083 7.00642 7.02986 7.08425 Alpha virt. eigenvalues -- 7.11359 7.12152 7.13290 7.15272 7.18738 Alpha virt. eigenvalues -- 7.21871 7.23300 7.25672 7.36358 7.45102 Alpha virt. eigenvalues -- 7.50345 7.51778 7.55108 23.83235 23.91839 Alpha virt. eigenvalues -- 23.92142 23.97334 23.99958 24.01842 24.07626 Alpha virt. eigenvalues -- 24.12278 24.17295 49.99771 50.01122 50.02718 Alpha virt. eigenvalues -- 50.10395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.977180 -1.589670 0.687735 -0.677934 -0.007465 0.010221 2 C -1.589670 8.528211 -1.326542 0.036297 0.065338 -0.058309 3 C 0.687735 -1.326542 7.937632 -1.113740 -0.126422 0.058481 4 C -0.677934 0.036297 -1.113740 7.106263 0.458127 0.359616 5 H -0.007465 0.065338 -0.126422 0.458127 0.544440 -0.023117 6 H 0.010221 -0.058309 0.058481 0.359616 -0.023117 0.530304 7 H -0.000499 0.005465 -0.044155 0.402078 -0.024377 -0.029912 8 C -2.204164 0.210008 -0.407766 0.145668 0.001688 -0.003938 9 O 0.172323 -0.099562 0.040207 0.003836 -0.000006 0.000002 10 O 0.011380 0.033163 0.000359 0.000244 -0.000001 -0.000001 11 C -0.121916 -0.044729 0.003007 0.004827 0.000010 -0.000031 12 C -0.119194 0.003398 0.001007 0.000793 0.000000 -0.000001 13 H 0.001795 0.000099 0.000000 0.000000 0.000000 -0.000000 14 H 0.001200 -0.000536 -0.000053 -0.000007 -0.000000 0.000000 15 H 0.000178 -0.000463 -0.000093 -0.000006 -0.000000 0.000000 16 H 0.003187 -0.001582 -0.000270 -0.000048 -0.000000 -0.000000 17 H 0.001028 -0.001844 -0.000348 -0.000051 -0.000000 -0.000000 18 H 0.460817 -0.088710 0.016383 -0.000948 0.000001 0.000037 19 H 0.476051 -0.072071 0.008975 -0.003450 0.000003 -0.000015 20 O 0.046224 -0.132934 0.371219 -0.115110 -0.006550 -0.001934 21 C -0.023701 0.170984 -0.282719 -0.036260 -0.010084 0.000328 22 C 0.157206 -0.200455 -0.121724 -0.102886 -0.000327 0.003973 23 O -0.090280 -0.138098 0.436078 -0.106822 -0.005025 0.009374 24 H -0.006458 0.016125 -0.023481 0.043764 0.000492 -0.000371 25 H 0.003095 0.011121 -0.005104 -0.012691 -0.000037 0.000051 26 H 0.008623 -0.022829 -0.014763 0.010730 0.000078 -0.000073 27 H -0.013078 0.056271 -0.010337 -0.022010 -0.000044 0.000033 28 H -0.062274 0.413431 -0.036622 -0.007144 -0.000060 0.000303 29 H -0.085542 0.483585 -0.082666 -0.007287 0.000070 0.000663 7 8 9 10 11 12 1 C -0.000499 -2.204164 0.172323 0.011380 -0.121916 -0.119194 2 C 0.005465 0.210008 -0.099562 0.033163 -0.044729 0.003398 3 C -0.044155 -0.407766 0.040207 0.000359 0.003007 0.001007 4 C 0.402078 0.145668 0.003836 0.000244 0.004827 0.000793 5 H -0.024377 0.001688 -0.000006 -0.000001 0.000010 0.000000 6 H -0.029912 -0.003938 0.000002 -0.000001 -0.000031 -0.000001 7 H 0.542808 0.003284 -0.000019 0.000003 0.000031 0.000002 8 C 0.003284 7.522685 0.275346 0.061413 -0.089747 0.149058 9 O -0.000019 0.275346 8.258018 -0.065308 -0.059257 0.000471 10 O 0.000003 0.061413 -0.065308 8.381863 0.137979 -0.065592 11 C 0.000031 -0.089747 -0.059257 0.137979 5.155535 0.093053 12 C 0.000002 0.149058 0.000471 -0.065592 0.093053 5.267318 13 H 0.000000 0.003989 0.000445 0.010628 -0.050255 0.413310 14 H -0.000000 -0.004412 -0.000133 0.000037 -0.032859 0.415014 15 H 0.000000 -0.004168 -0.000140 -0.000038 -0.032764 0.415701 16 H -0.000000 -0.011073 0.000576 -0.037215 0.434227 -0.034630 17 H 0.000000 -0.010239 0.000619 -0.037256 0.434822 -0.033481 18 H -0.000020 -0.042587 -0.001948 0.004650 0.000523 -0.000310 19 H 0.000042 -0.063617 -0.001869 0.004352 0.000275 -0.000688 20 O 0.009660 -0.026041 0.000363 -0.000136 -0.001129 -0.000073 21 C 0.001248 0.006372 -0.000684 -0.001062 -0.000255 -0.000314 22 C -0.000010 0.000554 0.000048 0.000539 -0.001615 0.000288 23 O -0.006651 0.066860 -0.000189 0.000045 0.000989 0.000129 24 H 0.000553 0.004198 -0.000003 0.000001 0.000018 0.000003 25 H -0.000063 -0.002129 -0.000000 0.000001 0.000000 -0.000008 26 H -0.000037 0.000838 0.000001 0.000003 0.000003 0.000002 27 H 0.000094 0.008571 -0.000031 0.000008 0.000149 0.000007 28 H 0.000600 0.022455 0.002605 -0.000012 0.000538 -0.000075 29 H 0.000547 0.022285 0.002338 0.000037 0.000946 -0.000141 13 14 15 16 17 18 1 C 0.001795 0.001200 0.000178 0.003187 0.001028 0.460817 2 C 0.000099 -0.000536 -0.000463 -0.001582 -0.001844 -0.088710 3 C 0.000000 -0.000053 -0.000093 -0.000270 -0.000348 0.016383 4 C 0.000000 -0.000007 -0.000006 -0.000048 -0.000051 -0.000948 5 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000001 6 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000037 7 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000020 8 C 0.003989 -0.004412 -0.004168 -0.011073 -0.010239 -0.042587 9 O 0.000445 -0.000133 -0.000140 0.000576 0.000619 -0.001948 10 O 0.010628 0.000037 -0.000038 -0.037215 -0.037256 0.004650 11 C -0.050255 -0.032859 -0.032764 0.434227 0.434822 0.000523 12 C 0.413310 0.415014 0.415701 -0.034630 -0.033481 -0.000310 13 H 0.537312 -0.025501 -0.025496 -0.003232 -0.003234 0.000001 14 H -0.025501 0.551884 -0.032405 0.006742 -0.007409 -0.000041 15 H -0.025496 -0.032405 0.551960 -0.007390 0.006733 0.000016 16 H -0.003232 0.006742 -0.007390 0.558980 -0.042887 -0.000037 17 H -0.003234 -0.007409 0.006733 -0.042887 0.558879 0.000166 18 H 0.000001 -0.000041 0.000016 -0.000037 0.000166 0.528819 19 H 0.000001 0.000015 -0.000036 0.000172 -0.000043 -0.034555 20 O -0.000000 0.000001 -0.000000 -0.000001 0.000002 0.003205 21 C 0.000000 0.000013 0.000001 -0.000005 0.000026 -0.001270 22 C 0.000000 -0.000001 0.000004 0.000023 -0.000006 -0.000491 23 O -0.000000 0.000000 0.000001 0.000003 -0.000000 -0.000606 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000030 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000047 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000013 27 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000419 28 H -0.000000 -0.000000 0.000000 -0.000015 0.000015 0.006943 29 H -0.000000 0.000000 -0.000000 0.000015 -0.000014 -0.005494 19 20 21 22 23 24 1 C 0.476051 0.046224 -0.023701 0.157206 -0.090280 -0.006458 2 C -0.072071 -0.132934 0.170984 -0.200455 -0.138098 0.016125 3 C 0.008975 0.371219 -0.282719 -0.121724 0.436078 -0.023481 4 C -0.003450 -0.115110 -0.036260 -0.102886 -0.106822 0.043764 5 H 0.000003 -0.006550 -0.010084 -0.000327 -0.005025 0.000492 6 H -0.000015 -0.001934 0.000328 0.003973 0.009374 -0.000371 7 H 0.000042 0.009660 0.001248 -0.000010 -0.006651 0.000553 8 C -0.063617 -0.026041 0.006372 0.000554 0.066860 0.004198 9 O -0.001869 0.000363 -0.000684 0.000048 -0.000189 -0.000003 10 O 0.004352 -0.000136 -0.001062 0.000539 0.000045 0.000001 11 C 0.000275 -0.001129 -0.000255 -0.001615 0.000989 0.000018 12 C -0.000688 -0.000073 -0.000314 0.000288 0.000129 0.000003 13 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000015 0.000001 0.000013 -0.000001 0.000000 -0.000000 15 H -0.000036 -0.000000 0.000001 0.000004 0.000001 -0.000000 16 H 0.000172 -0.000001 -0.000005 0.000023 0.000003 -0.000000 17 H -0.000043 0.000002 0.000026 -0.000006 -0.000000 0.000000 18 H -0.034555 0.003205 -0.001270 -0.000491 -0.000606 0.000030 19 H 0.528384 -0.001150 0.000691 -0.000276 0.001137 -0.000041 20 O -0.001150 8.209596 0.226802 -0.073641 -0.026364 -0.008788 21 C 0.000691 0.226802 5.150873 0.033029 -0.079359 -0.066746 22 C -0.000276 -0.073641 0.033029 5.275884 0.221303 0.431521 23 O 0.001137 -0.026364 -0.079359 0.221303 8.160565 -0.058264 24 H -0.000041 -0.008788 -0.066746 0.431521 -0.058264 0.587966 25 H 0.000222 0.009142 -0.023457 0.417441 -0.037241 -0.044250 26 H -0.000032 -0.036211 0.412787 -0.013061 0.009828 -0.007474 27 H 0.000030 -0.065615 0.451866 -0.068280 -0.008124 0.006057 28 H -0.005787 0.008683 -0.002216 0.005397 -0.003698 -0.000007 29 H 0.007077 -0.004981 0.003769 -0.000543 0.008288 0.000044 25 26 27 28 29 1 C 0.003095 0.008623 -0.013078 -0.062274 -0.085542 2 C 0.011121 -0.022829 0.056271 0.413431 0.483585 3 C -0.005104 -0.014763 -0.010337 -0.036622 -0.082666 4 C -0.012691 0.010730 -0.022010 -0.007144 -0.007287 5 H -0.000037 0.000078 -0.000044 -0.000060 0.000070 6 H 0.000051 -0.000073 0.000033 0.000303 0.000663 7 H -0.000063 -0.000037 0.000094 0.000600 0.000547 8 C -0.002129 0.000838 0.008571 0.022455 0.022285 9 O -0.000000 0.000001 -0.000031 0.002605 0.002338 10 O 0.000001 0.000003 0.000008 -0.000012 0.000037 11 C 0.000000 0.000003 0.000149 0.000538 0.000946 12 C -0.000008 0.000002 0.000007 -0.000075 -0.000141 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 -0.000015 0.000015 17 H 0.000000 -0.000000 0.000000 0.000015 -0.000014 18 H -0.000047 0.000013 0.000419 0.006943 -0.005494 19 H 0.000222 -0.000032 0.000030 -0.005787 0.007077 20 O 0.009142 -0.036211 -0.065615 0.008683 -0.004981 21 C -0.023457 0.412787 0.451866 -0.002216 0.003769 22 C 0.417441 -0.013061 -0.068280 0.005397 -0.000543 23 O -0.037241 0.009828 -0.008124 -0.003698 0.008288 24 H -0.044250 -0.007474 0.006057 -0.000007 0.000044 25 H 0.557645 0.003499 -0.006171 -0.000027 0.000016 26 H 0.003499 0.574081 -0.049577 0.000052 -0.000027 27 H -0.006171 -0.049577 0.597937 -0.000079 0.000057 28 H -0.000027 0.000052 -0.000079 0.553464 -0.037534 29 H 0.000016 -0.000027 0.000057 -0.037534 0.554212 Mulliken charges: 1 1 C -0.016070 2 C -0.255161 3 C 0.035723 4 C -0.365851 5 H 0.133267 6 H 0.144316 7 H 0.139330 8 C 0.364610 9 O -0.528047 10 O -0.440084 11 C 0.167625 12 C -0.505048 13 H 0.140137 14 H 0.128452 15 H 0.128403 16 H 0.134459 17 H 0.134520 18 H 0.155043 19 H 0.156202 20 O -0.384239 21 C 0.069341 22 C 0.036105 23 O -0.353881 24 H 0.125113 25 H 0.128993 26 H 0.123547 27 H 0.121848 28 H 0.141064 29 H 0.140282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295175 2 C 0.026185 3 C 0.035723 4 C 0.051062 8 C 0.364610 9 O -0.528047 10 O -0.440084 11 C 0.436604 12 C -0.108056 20 O -0.384239 21 C 0.314736 22 C 0.290211 23 O -0.353881 Electronic spatial extent (au): = 3758.6825 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5714 Y= -3.5252 Z= 0.1499 Tot= 3.5743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9133 YY= -80.0631 ZZ= -82.5180 XY= 1.2413 XZ= 0.7575 YZ= -0.5665 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.9182 YY= -5.2316 ZZ= -7.6866 XY= 1.2413 XZ= 0.7575 YZ= -0.5665 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.5343 YYY= -24.0235 ZZZ= 0.9090 XYY= 33.3491 XXY= -29.7646 XXZ= 2.7373 XZZ= -13.5949 YZZ= -0.9682 YYZ= 0.2688 XYZ= -0.8530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3469.1316 YYYY= -736.2881 ZZZZ= -267.2871 XXXY= -42.0447 XXXZ= 7.6594 YYYX= -6.5212 YYYZ= -1.8879 ZZZX= 0.7366 ZZZY= -2.4837 XXYY= -774.0964 XXZZ= -720.4209 YYZZ= -148.2799 XXYZ= -2.3575 YYXZ= 1.2743 ZZXY= -10.6710 N-N= 8.507546229151D+02 E-N=-3.230537487395D+03 KE= 6.510843391299D+02 B after Tr= 0.002879 0.001222 -0.006917 Rot= 1.000000 0.000089 0.000093 0.000005 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,1,B7,2,A6,3,D5,0 O,8,B8,1,A7,2,D6,0 O,8,B9,1,A8,2,D7,0 C,10,B10,8,A9,1,D8,0 C,11,B11,10,A10,8,D9,0 H,12,B12,11,A11,10,D10,0 H,12,B13,11,A12,10,D11,0 H,12,B14,11,A13,10,D12,0 H,11,B15,10,A14,8,D13,0 H,11,B16,10,A15,8,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 O,3,B19,4,A18,5,D17,0 C,20,B20,3,A19,4,D18,0 C,21,B21,20,A20,3,D19,0 O,3,B22,4,A21,5,D20,0 H,22,B23,23,A22,3,D21,0 H,22,B24,23,A23,3,D22,0 H,21,B25,22,A24,23,D23,0 H,21,B26,22,A25,23,D24,0 H,2,B27,1,A26,8,D25,0 H,2,B28,1,A27,8,D26,0 Variables: B1=1.52327277 B2=1.52831619 B3=1.52454512 B4=1.09075169 B5=1.09122814 B6=1.09134533 B7=1.50994392 B8=1.21253849 B9=1.34258063 B10=1.45375747 B11=1.51193556 B12=1.0919027 B13=1.09150338 B14=1.09149789 B15=1.09061072 B16=1.0905755 B17=1.09296718 B18=1.09263262 B19=1.44136024 B20=1.43417581 B21=1.52055315 B22=1.42908521 B23=1.09464895 B24=1.08860542 B25=1.08999566 B26=1.09407362 B27=1.09221153 B28=1.09193631 A1=113.71320111 A2=111.81158525 A3=110.25407162 A4=110.15818855 A5=110.33818268 A6=113.43046226 A7=125.68604148 A8=111.02129326 A9=117.02870551 A10=107.68199121 A11=109.35536211 A12=111.10252725 A13=111.11065233 A14=108.38860991 A15=108.3948379 A16=110.8391628 A17=111.01781809 A18=108.62950355 A19=109.11780164 A20=103.2452073 A21=110.9733091 A22=110.80586067 A23=108.29825513 A24=113.41122546 A25=111.63338018 A26=110.22905725 A27=110.05446308 D1=176.89177621 D2=176.61891922 D3=-63.70239379 D4=56.28144268 D5=-179.56375285 D6=-0.49251392 D7=179.53928961 D8=179.93930371 D9=179.84382067 D10=179.9839335 D11=-60.60911474 D12=60.56913443 D13=-58.86188024 D14=58.55270279 D15=-58.49058139 D16=59.15036222 D17=-60.93563741 D18=116.81975158 D19=-18.34253798 D20=54.93524873 D21=84.74487053 D22=-155.16326043 D23=149.5854176 D24=-86.18644027 D25=59.03491937 D26=-58.34356005 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C9H16O4\ESSELMAN\15-Apr -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Temp erature=358\\C9H16O4 (H2O, 85 C)\\0,1\C,-0.0099994043,-0.0028360801,0. 0151858074\C,-0.003598398,-0.0039719257,1.5384447069\C,1.3982477293,-0 .0008167572,2.1471875583\C,1.3546930416,0.0746659676,3.6692398462\H,2. 3636812902,0.0151237814,4.0792845982\H,0.9078488363,1.0183657569,3.986 3199808\H,0.7599482755,-0.7465468424,4.0728768223\C,-1.3979316107,0.00 45825191,-0.5793895103\O,-2.4359382047,0.0008886977,0.0473307221\O,-1. 347098665,0.0153756967,-1.9209640607\C,-2.6161330132,0.0221302949,-2.6 301304671\C,-2.3142725297,0.0377762597,-4.111543502\H,-3.2514699576,0. 0428576358,-4.6717993999\H,-1.7465874907,0.9282464386,-4.3875438382\H, -1.7450590736,-0.8457349682,-4.4061136877\H,-3.1782502888,-0.865617666 ,-2.3379670297\H,-3.1792168371,0.9029608071,-2.3196000554\H,0.51997296 18,0.8696864386,-0.3752126987\H,0.5136170302,-0.8768236739,-0.37955151 03\O,2.1656626664,1.1145386982,1.6526414488\C,3.3320428968,0.620727835 2,0.9799095212\C,3.4569381224,-0.8030631843,1.4988528826\O,2.091716870 8,-1.1724291945,1.7127806299\H,4.022829523,-0.8468151127,2.4348598394\ H,3.8900142145,-1.4964956252,0.7800634033\H,4.1818579855,1.252220873,1 .2389875168\H,3.1776629989,0.6432526943,-0.1029831667\H,-0.5337213454, -0.8803711985,1.91768078\H,-0.5359454632,0.8715573716,1.9157773873\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-653.7136275\RMSD=2.091e-09\RMSF=1 .628e-05\Dipole=1.1468695,-0.071756,-0.8105947\Quadrupole=1.7810752,-5 .6937921,3.9127169,-0.8144244,6.7229006,-0.2250968\PG=C01 [X(C9H16O4)] \\@ The archive entry for this job was punched. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 2 hours 46 minutes 23.5 seconds. Elapsed time: 0 days 0 hours 10 minutes 33.3 seconds. File lengths (MBytes): RWF= 201 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 15 19:03:29 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=358000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/379806/Gau-543561.chk" ------------------- C9H16O4 (H2O, 85 C) ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0099994043,-0.0028360801,0.0151858074 C,0,-0.003598398,-0.0039719257,1.5384447069 C,0,1.3982477293,-0.0008167572,2.1471875583 C,0,1.3546930416,0.0746659676,3.6692398462 H,0,2.3636812902,0.0151237814,4.0792845982 H,0,0.9078488363,1.0183657569,3.9863199808 H,0,0.7599482755,-0.7465468424,4.0728768223 C,0,-1.3979316107,0.0045825191,-0.5793895103 O,0,-2.4359382047,0.0008886977,0.0473307221 O,0,-1.347098665,0.0153756967,-1.9209640607 C,0,-2.6161330132,0.0221302949,-2.6301304671 C,0,-2.3142725297,0.0377762597,-4.111543502 H,0,-3.2514699576,0.0428576358,-4.6717993999 H,0,-1.7465874907,0.9282464386,-4.3875438382 H,0,-1.7450590736,-0.8457349682,-4.4061136877 H,0,-3.1782502888,-0.865617666,-2.3379670297 H,0,-3.1792168371,0.9029608071,-2.3196000554 H,0,0.5199729618,0.8696864386,-0.3752126987 H,0,0.5136170302,-0.8768236739,-0.3795515103 O,0,2.1656626664,1.1145386982,1.6526414488 C,0,3.3320428968,0.6207278352,0.9799095212 C,0,3.4569381224,-0.8030631843,1.4988528826 O,0,2.0917168708,-1.1724291945,1.7127806299 H,0,4.022829523,-0.8468151127,2.4348598394 H,0,3.8900142145,-1.4964956252,0.7800634033 H,0,4.1818579855,1.252220873,1.2389875168 H,0,3.1776629989,0.6432526943,-0.1029831667 H,0,-0.5337213454,-0.8803711985,1.91768078 H,0,-0.5359454632,0.8715573716,1.9157773873 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5233 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5099 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.093 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5283 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.0922 calculate D2E/DX2 analytically ! ! R7 R(2,29) 1.0919 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5245 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.4414 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.4291 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0913 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.2125 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.3426 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4538 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5119 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0906 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0906 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.0915 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.0915 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4342 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.5206 calculate D2E/DX2 analytically ! ! R25 R(21,26) 1.09 calculate D2E/DX2 analytically ! ! R26 R(21,27) 1.0941 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.4304 calculate D2E/DX2 analytically ! ! R28 R(22,24) 1.0946 calculate D2E/DX2 analytically ! ! R29 R(22,25) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 113.4305 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.8392 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.0178 calculate D2E/DX2 analytically ! ! A4 A(8,1,18) 107.5259 calculate D2E/DX2 analytically ! ! A5 A(8,1,19) 107.5881 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 106.0897 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.7132 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 110.2291 calculate D2E/DX2 analytically ! ! A9 A(1,2,29) 110.0545 calculate D2E/DX2 analytically ! ! A10 A(3,2,28) 107.9723 calculate D2E/DX2 analytically ! ! A11 A(3,2,29) 107.9319 calculate D2E/DX2 analytically ! ! A12 A(28,2,29) 106.6645 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.8116 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 110.6892 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 108.8039 calculate D2E/DX2 analytically ! ! A16 A(4,3,20) 108.6295 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 110.9733 calculate D2E/DX2 analytically ! ! A18 A(20,3,23) 105.7682 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.2541 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 110.1582 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 110.3382 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.4675 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.905 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.6703 calculate D2E/DX2 analytically ! ! A25 A(1,8,9) 125.686 calculate D2E/DX2 analytically ! ! A26 A(1,8,10) 111.0213 calculate D2E/DX2 analytically ! ! A27 A(9,8,10) 123.2927 calculate D2E/DX2 analytically ! ! A28 A(8,10,11) 117.0287 calculate D2E/DX2 analytically ! ! A29 A(10,11,12) 107.682 calculate D2E/DX2 analytically ! ! A30 A(10,11,16) 108.3886 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 108.3948 calculate D2E/DX2 analytically ! ! A32 A(12,11,16) 111.9507 calculate D2E/DX2 analytically ! ! A33 A(12,11,17) 111.9451 calculate D2E/DX2 analytically ! ! A34 A(16,11,17) 108.3634 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 109.3554 calculate D2E/DX2 analytically ! ! A36 A(11,12,14) 111.1025 calculate D2E/DX2 analytically ! ! A37 A(11,12,15) 111.1107 calculate D2E/DX2 analytically ! ! A38 A(13,12,14) 108.232 calculate D2E/DX2 analytically ! ! A39 A(13,12,15) 108.2342 calculate D2E/DX2 analytically ! ! A40 A(14,12,15) 108.717 calculate D2E/DX2 analytically ! ! A41 A(3,20,21) 109.1178 calculate D2E/DX2 analytically ! ! A42 A(20,21,22) 103.2452 calculate D2E/DX2 analytically ! ! A43 A(20,21,26) 108.8503 calculate D2E/DX2 analytically ! ! A44 A(20,21,27) 110.0251 calculate D2E/DX2 analytically ! ! A45 A(22,21,26) 113.4112 calculate D2E/DX2 analytically ! ! A46 A(22,21,27) 111.6334 calculate D2E/DX2 analytically ! ! A47 A(26,21,27) 109.4718 calculate D2E/DX2 analytically ! ! A48 A(21,22,23) 102.3827 calculate D2E/DX2 analytically ! ! A49 A(21,22,24) 111.8213 calculate D2E/DX2 analytically ! ! A50 A(21,22,25) 113.8151 calculate D2E/DX2 analytically ! ! A51 A(23,22,24) 110.8059 calculate D2E/DX2 analytically ! ! A52 A(23,22,25) 108.2983 calculate D2E/DX2 analytically ! ! A53 A(24,22,25) 109.4797 calculate D2E/DX2 analytically ! ! A54 A(3,23,22) 107.2717 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -179.5638 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,28) 59.0349 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,29) -58.3436 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) -58.4906 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,28) -179.8919 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,29) 62.7296 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 59.1504 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,28) -62.251 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,29) -179.6294 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) -0.4925 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) 179.5393 calculate D2E/DX2 analytically ! ! D12 D(18,1,8,9) -123.411 calculate D2E/DX2 analytically ! ! D13 D(18,1,8,10) 56.6208 calculate D2E/DX2 analytically ! ! D14 D(19,1,8,9) 122.6985 calculate D2E/DX2 analytically ! ! D15 D(19,1,8,10) -57.2697 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 176.8918 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,20) 55.6307 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,23) -60.1832 calculate D2E/DX2 analytically ! ! D19 D(28,2,3,4) -60.4574 calculate D2E/DX2 analytically ! ! D20 D(28,2,3,20) 178.2816 calculate D2E/DX2 analytically ! ! D21 D(28,2,3,23) 62.4676 calculate D2E/DX2 analytically ! ! D22 D(29,2,3,4) 54.4936 calculate D2E/DX2 analytically ! ! D23 D(29,2,3,20) -66.7674 calculate D2E/DX2 analytically ! ! D24 D(29,2,3,23) 177.4187 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 176.6189 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,6) -63.7024 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 56.2814 calculate D2E/DX2 analytically ! ! D28 D(20,3,4,5) -60.9356 calculate D2E/DX2 analytically ! ! D29 D(20,3,4,6) 58.743 calculate D2E/DX2 analytically ! ! D30 D(20,3,4,7) 178.7269 calculate D2E/DX2 analytically ! ! D31 D(23,3,4,5) 54.9352 calculate D2E/DX2 analytically ! ! D32 D(23,3,4,6) 174.6139 calculate D2E/DX2 analytically ! ! D33 D(23,3,4,7) -65.4022 calculate D2E/DX2 analytically ! ! D34 D(2,3,20,21) -120.0571 calculate D2E/DX2 analytically ! ! D35 D(4,3,20,21) 116.8198 calculate D2E/DX2 analytically ! ! D36 D(23,3,20,21) -2.3688 calculate D2E/DX2 analytically ! ! D37 D(2,3,23,22) 142.8736 calculate D2E/DX2 analytically ! ! D38 D(4,3,23,22) -93.699 calculate D2E/DX2 analytically ! ! D39 D(20,3,23,22) 23.9292 calculate D2E/DX2 analytically ! ! D40 D(1,8,10,11) 179.9393 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -0.0298 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,12) 179.8438 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,16) -58.8619 calculate D2E/DX2 analytically ! ! D44 D(8,10,11,17) 58.5527 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,13) 179.9839 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,14) -60.6091 calculate D2E/DX2 analytically ! ! D47 D(10,11,12,15) 60.5691 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,13) 60.9411 calculate D2E/DX2 analytically ! ! D49 D(16,11,12,14) -179.652 calculate D2E/DX2 analytically ! ! D50 D(16,11,12,15) -58.4737 calculate D2E/DX2 analytically ! ! D51 D(17,11,12,13) -60.9688 calculate D2E/DX2 analytically ! ! D52 D(17,11,12,14) 58.4381 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,15) 179.6164 calculate D2E/DX2 analytically ! ! D54 D(3,20,21,22) -18.3425 calculate D2E/DX2 analytically ! ! D55 D(3,20,21,26) -139.1183 calculate D2E/DX2 analytically ! ! D56 D(3,20,21,27) 100.9258 calculate D2E/DX2 analytically ! ! D57 D(20,21,22,23) 31.9647 calculate D2E/DX2 analytically ! ! D58 D(20,21,22,24) -86.6971 calculate D2E/DX2 analytically ! ! D59 D(20,21,22,25) 148.5968 calculate D2E/DX2 analytically ! ! D60 D(26,21,22,23) 149.5854 calculate D2E/DX2 analytically ! ! D61 D(26,21,22,24) 30.9236 calculate D2E/DX2 analytically ! ! D62 D(26,21,22,25) -93.7825 calculate D2E/DX2 analytically ! ! D63 D(27,21,22,23) -86.1864 calculate D2E/DX2 analytically ! ! D64 D(27,21,22,24) 155.1518 calculate D2E/DX2 analytically ! ! D65 D(27,21,22,25) 30.4457 calculate D2E/DX2 analytically ! ! D66 D(21,22,23,3) -34.6311 calculate D2E/DX2 analytically ! ! D67 D(24,22,23,3) 84.7449 calculate D2E/DX2 analytically ! ! D68 D(25,22,23,3) -155.1633 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.009999 -0.002836 0.015186 2 6 0 -0.003598 -0.003972 1.538445 3 6 0 1.398248 -0.000817 2.147188 4 6 0 1.354693 0.074666 3.669240 5 1 0 2.363681 0.015124 4.079285 6 1 0 0.907849 1.018366 3.986320 7 1 0 0.759948 -0.746547 4.072877 8 6 0 -1.397932 0.004583 -0.579390 9 8 0 -2.435938 0.000889 0.047331 10 8 0 -1.347099 0.015376 -1.920964 11 6 0 -2.616133 0.022130 -2.630130 12 6 0 -2.314273 0.037776 -4.111544 13 1 0 -3.251470 0.042858 -4.671799 14 1 0 -1.746587 0.928246 -4.387544 15 1 0 -1.745059 -0.845735 -4.406114 16 1 0 -3.178250 -0.865618 -2.337967 17 1 0 -3.179217 0.902961 -2.319600 18 1 0 0.519973 0.869686 -0.375213 19 1 0 0.513617 -0.876824 -0.379552 20 8 0 2.165663 1.114539 1.652641 21 6 0 3.332043 0.620728 0.979910 22 6 0 3.456938 -0.803063 1.498853 23 8 0 2.091717 -1.172429 1.712781 24 1 0 4.022830 -0.846815 2.434860 25 1 0 3.890014 -1.496496 0.780063 26 1 0 4.181858 1.252221 1.238988 27 1 0 3.177663 0.643253 -0.102983 28 1 0 -0.533721 -0.880371 1.917681 29 1 0 -0.535945 0.871557 1.915777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523273 0.000000 3 C 2.555112 1.528316 0.000000 4 C 3.901346 2.528127 1.524545 0.000000 5 H 4.706547 3.472786 2.159934 1.090752 0.000000 6 H 4.201810 2.804996 2.159081 1.091228 1.770476 7 H 4.196520 2.749139 2.161439 1.091345 1.775427 8 C 1.509944 2.535638 3.905492 5.062875 5.987745 9 O 2.426155 2.853020 4.371542 5.243334 6.268429 10 O 2.353050 3.711183 4.907856 6.209152 7.054989 11 C 3.713523 4.919658 6.240076 7.446629 8.355528 12 C 4.726650 6.104369 7.277088 8.602515 9.432573 13 H 5.698864 7.008423 8.253506 9.528415 10.397700 14 H 4.823555 6.246950 7.311352 8.675154 9.455966 15 H 4.823774 6.251322 7.317105 8.698674 9.467038 16 H 4.039744 5.084035 6.465975 7.584078 8.524660 17 H 4.039261 5.078542 6.459271 7.557024 8.512209 18 H 1.092967 2.167831 2.809207 4.205522 4.896129 19 H 1.092633 2.169814 2.816801 4.243283 4.909127 20 O 2.943347 2.443318 1.441360 2.409497 2.671427 21 C 3.533945 3.439290 2.342738 3.382395 3.303121 22 C 3.855034 3.551820 2.302638 3.146494 2.919464 23 O 2.943975 2.405417 1.429085 2.434375 2.661689 24 H 4.778162 4.210234 2.772526 3.080872 2.489949 25 H 4.245723 4.238277 3.211695 4.152559 3.936946 26 H 4.543625 4.380153 3.184873 3.909683 3.592139 27 H 3.254625 3.637803 2.940138 4.228023 4.306794 28 H 2.159592 1.092212 2.135133 2.747028 3.724162 29 H 2.157181 1.091936 2.134406 2.698922 3.717805 6 7 8 9 10 6 H 0.000000 7 H 1.773213 0.000000 8 C 5.214411 5.183071 0.000000 9 O 5.266100 5.193975 1.212538 0.000000 10 O 6.402092 6.398930 1.342581 2.249437 0.000000 11 C 7.562298 7.544475 2.385343 2.683602 1.453757 12 C 8.770349 8.777855 3.649232 4.160817 2.394695 13 H 9.654770 9.653186 4.492760 4.789263 3.345815 14 H 8.784973 8.981446 3.934051 4.582937 2.660252 15 H 8.996985 8.841843 3.935398 4.585548 2.660048 16 H 7.761585 7.524793 2.649411 2.644146 2.074405 17 H 7.515454 7.687760 2.647337 2.639803 2.074458 18 H 4.381269 4.738702 2.113871 3.109785 2.570049 19 H 4.775772 4.461140 2.114434 3.106845 2.575701 20 O 2.652810 3.361132 4.348927 4.999197 5.130137 21 C 3.882440 4.248712 5.018337 5.875671 5.538581 22 C 4.000369 3.728612 5.342391 6.122030 5.953466 23 O 3.371959 2.743180 4.337862 4.964883 5.142026 24 H 3.948295 3.652335 6.260609 6.937909 6.967977 25 H 5.049546 4.604602 5.662483 6.541921 6.083474 26 H 4.280381 4.871906 5.999762 6.839671 6.487252 27 H 4.692032 5.021423 4.644451 5.652234 4.916579 28 H 3.156358 2.517213 2.786640 2.809494 4.024815 29 H 2.528486 2.991769 2.778583 2.803414 4.013926 11 12 13 14 15 11 C 0.000000 12 C 1.511936 0.000000 13 H 2.138339 1.091903 0.000000 14 H 2.160013 1.091503 1.769007 0.000000 15 H 2.160110 1.091498 1.769028 1.774079 0.000000 16 H 1.090611 2.169828 2.505486 3.077072 2.516280 17 H 1.090575 2.169731 2.505562 2.515841 3.077058 18 H 3.954512 4.762897 5.776511 4.608636 4.931653 19 H 3.958353 4.770872 5.783173 4.942753 4.616902 20 O 6.511610 7.379368 8.395974 7.198906 7.472947 21 C 6.983660 7.625195 8.695883 7.395716 7.545643 22 C 7.389969 8.092616 9.153976 8.045109 7.869640 23 O 6.515497 7.402708 8.413645 7.507288 7.229692 24 H 8.395536 9.154057 10.208406 9.109457 8.948042 25 H 7.501040 8.048291 9.115548 8.022145 7.685959 26 H 7.918073 8.503104 9.573627 8.179809 8.449671 27 H 6.351404 6.826164 7.910013 6.533523 6.705759 28 H 5.082670 6.353338 7.187472 6.670682 6.438860 29 H 5.070896 6.339261 7.173352 6.418779 6.661633 16 17 18 19 20 16 H 0.000000 17 H 1.768674 0.000000 18 H 4.532167 4.179205 0.000000 19 H 4.179163 4.535245 1.746527 0.000000 20 O 6.957254 6.662672 2.623059 3.290074 0.000000 21 C 7.456638 7.304993 3.131465 3.469052 1.434176 22 C 7.664909 7.844084 3.864709 3.492418 2.316946 23 O 6.653965 6.953422 3.316675 2.637354 2.288953 24 H 8.639200 8.805457 4.807587 4.498487 2.812089 25 H 7.751160 8.083275 4.276758 3.623363 3.248427 26 H 8.452872 8.183578 4.020121 4.539658 2.062792 27 H 6.904309 6.737267 2.681175 3.079653 2.080498 28 H 5.010418 5.304099 3.070885 2.524719 3.366985 29 H 5.300367 4.992624 2.522618 3.070334 2.725246 21 22 23 24 25 21 C 0.000000 22 C 1.520553 0.000000 23 O 2.300200 1.430393 0.000000 24 H 2.178933 1.094649 2.087252 0.000000 25 H 2.198614 1.088605 2.051549 1.782716 0.000000 26 H 1.089996 2.194819 3.236062 2.421023 2.802004 27 H 1.094074 2.176167 2.788006 3.061904 2.421929 28 H 4.251687 4.013322 2.649567 4.585930 4.609037 29 H 3.987493 4.349862 3.335221 4.899457 5.146517 26 27 28 29 26 H 0.000000 27 H 1.783293 0.000000 28 H 5.219699 4.492092 0.000000 29 H 4.781278 4.233014 1.751931 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -0.396163 0.026011 0.001155 2 6 0 0.696024 1.087838 -0.002344 3 6 0 2.111950 0.513078 -0.025886 4 6 0 3.167433 1.610294 -0.105331 5 1 0 4.167194 1.176477 -0.060384 6 1 0 3.070293 2.158287 -1.043972 7 1 0 3.048701 2.311485 0.722479 8 6 0 -1.792354 0.600833 0.013897 9 8 0 -2.071397 1.780723 0.029468 10 8 0 -2.714854 -0.374596 0.006438 11 6 0 -4.109634 0.035102 0.018612 12 6 0 -4.956324 -1.217429 0.003394 13 1 0 -6.012470 -0.940434 0.012400 14 1 0 -4.766184 -1.809432 -0.893690 15 1 0 -4.758140 -1.836594 0.880164 16 1 0 -4.284366 0.634465 0.912852 17 1 0 -4.292100 0.661044 -0.855606 18 1 0 -0.313903 -0.619285 -0.877142 19 1 0 -0.301530 -0.630652 0.869305 20 8 0 2.283281 -0.372881 -1.149827 21 6 0 2.625005 -1.680311 -0.669502 22 6 0 3.099226 -1.416676 0.750953 23 8 0 2.300547 -0.294829 1.137730 24 1 0 4.164208 -1.165778 0.784410 25 1 0 2.897030 -2.234224 1.440732 26 1 0 3.397665 -2.101071 -1.312967 27 1 0 1.743437 -2.328027 -0.686746 28 1 0 0.605733 1.725398 0.879864 29 1 0 0.582834 1.738561 -0.871868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7136265 0.3293676 0.2980894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 850.7546229151 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.57D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379806/Gau-543561.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. Inv3: Mode=1 IEnd= 13597923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 336. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2004 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1063. Iteration 1 A^-1*A deviation from orthogonality is 7.11D-15 for 1693 1667. Error on total polarization charges = 0.01574 SCF Done: E(RB3LYP) = -653.713627500 A.U. after 1 cycles NFock= 1 Conv=0.84D-09 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 447 NBasis= 447 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 447 NOA= 51 NOB= 51 NVA= 396 NVB= 396 **** Warning!!: The largest alpha MO coefficient is 0.12251812D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5066122370. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.24D-14 1.11D-09 XBig12= 8.34D+01 2.63D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.24D-14 1.11D-09 XBig12= 2.10D+01 1.86D+00. 87 vectors produced by pass 2 Test12= 2.24D-14 1.11D-09 XBig12= 4.61D-01 5.79D-02. 87 vectors produced by pass 3 Test12= 2.24D-14 1.11D-09 XBig12= 1.79D-03 6.62D-03. 87 vectors produced by pass 4 Test12= 2.24D-14 1.11D-09 XBig12= 5.03D-06 2.72D-04. 70 vectors produced by pass 5 Test12= 2.24D-14 1.11D-09 XBig12= 1.00D-08 8.63D-06. 17 vectors produced by pass 6 Test12= 2.24D-14 1.11D-09 XBig12= 1.43D-11 4.03D-07. 3 vectors produced by pass 7 Test12= 2.24D-14 1.11D-09 XBig12= 1.63D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 525 with 90 vectors. Isotropic polarizability for W= 0.000000 154.20 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17314 -19.14017 -19.13548 -19.12047 -10.30862 Alpha occ. eigenvalues -- -10.28179 -10.22981 -10.22387 -10.22265 -10.18398 Alpha occ. eigenvalues -- -10.17459 -10.16674 -10.16164 -1.11418 -1.09433 Alpha occ. eigenvalues -- -1.02797 -1.00024 -0.82211 -0.79118 -0.76138 Alpha occ. eigenvalues -- -0.71826 -0.68183 -0.63994 -0.63071 -0.58190 Alpha occ. eigenvalues -- -0.56889 -0.52673 -0.50805 -0.50399 -0.49813 Alpha occ. eigenvalues -- -0.48496 -0.47587 -0.45987 -0.44037 -0.43159 Alpha occ. eigenvalues -- -0.42307 -0.40987 -0.40262 -0.39896 -0.39461 Alpha occ. eigenvalues -- -0.37769 -0.36939 -0.36847 -0.35803 -0.35581 Alpha occ. eigenvalues -- -0.35002 -0.34788 -0.31440 -0.29094 -0.28200 Alpha occ. eigenvalues -- -0.26731 Alpha virt. eigenvalues -- -0.00354 0.00140 0.01228 0.01684 0.02454 Alpha virt. eigenvalues -- 0.02940 0.03190 0.04260 0.04477 0.04794 Alpha virt. eigenvalues -- 0.05080 0.05252 0.06608 0.06700 0.07495 Alpha virt. eigenvalues -- 0.07674 0.07960 0.08571 0.08913 0.09517 Alpha virt. eigenvalues -- 0.10059 0.10139 0.10917 0.11256 0.12580 Alpha virt. eigenvalues -- 0.13275 0.13543 0.13994 0.14337 0.14694 Alpha virt. eigenvalues -- 0.15428 0.15625 0.16080 0.16260 0.16562 Alpha virt. eigenvalues -- 0.17636 0.18225 0.18889 0.19190 0.19360 Alpha virt. eigenvalues -- 0.19567 0.20025 0.20294 0.20801 0.20912 Alpha virt. eigenvalues -- 0.21574 0.22499 0.23146 0.23614 0.24051 Alpha virt. eigenvalues -- 0.24112 0.24433 0.24814 0.25344 0.26249 Alpha virt. eigenvalues -- 0.26365 0.26970 0.27777 0.27960 0.28238 Alpha virt. eigenvalues -- 0.28725 0.29258 0.29969 0.30779 0.31366 Alpha virt. eigenvalues -- 0.31727 0.31887 0.32707 0.32930 0.33800 Alpha virt. eigenvalues -- 0.33823 0.34341 0.35198 0.36256 0.37356 Alpha virt. eigenvalues -- 0.37667 0.38580 0.39310 0.39642 0.40246 Alpha virt. eigenvalues -- 0.41329 0.43871 0.44732 0.45318 0.46014 Alpha virt. eigenvalues -- 0.47004 0.48898 0.49058 0.50309 0.50971 Alpha virt. eigenvalues -- 0.51097 0.51620 0.53343 0.53856 0.54365 Alpha virt. eigenvalues -- 0.54728 0.56124 0.56460 0.56945 0.58982 Alpha virt. eigenvalues -- 0.59578 0.60406 0.60940 0.61327 0.62013 Alpha virt. eigenvalues -- 0.62255 0.62803 0.63904 0.64951 0.65255 Alpha virt. eigenvalues -- 0.65808 0.66598 0.67116 0.67516 0.68660 Alpha virt. eigenvalues -- 0.69867 0.70970 0.72049 0.72403 0.73033 Alpha virt. eigenvalues -- 0.73514 0.73725 0.74646 0.76123 0.77020 Alpha virt. eigenvalues -- 0.78368 0.79536 0.80073 0.80952 0.81751 Alpha virt. eigenvalues -- 0.84107 0.85121 0.87783 0.90107 0.91169 Alpha virt. eigenvalues -- 0.91983 0.92310 0.92795 0.93483 0.95043 Alpha virt. eigenvalues -- 0.96836 0.98014 0.99500 1.01170 1.02298 Alpha virt. eigenvalues -- 1.03310 1.03989 1.06369 1.06611 1.08487 Alpha virt. eigenvalues -- 1.09493 1.10232 1.10451 1.10863 1.13025 Alpha virt. eigenvalues -- 1.13927 1.15338 1.15604 1.15968 1.17511 Alpha virt. eigenvalues -- 1.19410 1.19776 1.20657 1.21823 1.22706 Alpha virt. eigenvalues -- 1.23168 1.23963 1.24376 1.25291 1.27255 Alpha virt. eigenvalues -- 1.27737 1.29462 1.30205 1.30601 1.32394 Alpha virt. eigenvalues -- 1.33159 1.33943 1.36128 1.36826 1.39094 Alpha virt. eigenvalues -- 1.40232 1.40791 1.42345 1.44972 1.45571 Alpha virt. eigenvalues -- 1.47049 1.48351 1.49280 1.50957 1.52536 Alpha virt. eigenvalues -- 1.54122 1.55908 1.57657 1.59413 1.60710 Alpha virt. eigenvalues -- 1.62385 1.63049 1.70691 1.71285 1.72212 Alpha virt. eigenvalues -- 1.72890 1.74338 1.74869 1.76446 1.76967 Alpha virt. eigenvalues -- 1.78789 1.81267 1.81551 1.82805 1.84651 Alpha virt. eigenvalues -- 1.86061 1.86633 1.88893 1.89811 1.93927 Alpha virt. eigenvalues -- 1.95593 1.98016 2.00766 2.02012 2.06839 Alpha virt. eigenvalues -- 2.07675 2.09348 2.11278 2.12244 2.13999 Alpha virt. eigenvalues -- 2.15377 2.18358 2.19983 2.21165 2.21711 Alpha virt. eigenvalues -- 2.22768 2.23102 2.24254 2.25627 2.26287 Alpha virt. eigenvalues -- 2.27633 2.28671 2.29262 2.30609 2.31094 Alpha virt. eigenvalues -- 2.31913 2.33975 2.35044 2.35712 2.37774 Alpha virt. eigenvalues -- 2.38924 2.39984 2.40499 2.40809 2.43078 Alpha virt. eigenvalues -- 2.45149 2.46653 2.47139 2.49033 2.49573 Alpha virt. eigenvalues -- 2.51135 2.52553 2.55886 2.56269 2.58536 Alpha virt. eigenvalues -- 2.61629 2.66262 2.67671 2.69263 2.69686 Alpha virt. eigenvalues -- 2.70968 2.73504 2.75941 2.77261 2.79751 Alpha virt. eigenvalues -- 2.80817 2.81372 2.85766 2.88126 2.88950 Alpha virt. eigenvalues -- 2.91911 2.92526 2.94362 2.95958 2.97468 Alpha virt. eigenvalues -- 3.00621 3.10987 3.13442 3.18235 3.19107 Alpha virt. eigenvalues -- 3.21953 3.24209 3.25694 3.26705 3.28552 Alpha virt. eigenvalues -- 3.30496 3.31271 3.32479 3.33283 3.34850 Alpha virt. eigenvalues -- 3.36128 3.36548 3.37356 3.38889 3.40137 Alpha virt. eigenvalues -- 3.40957 3.41776 3.42688 3.47052 3.48124 Alpha virt. eigenvalues -- 3.49663 3.50449 3.50846 3.53500 3.54269 Alpha virt. eigenvalues -- 3.54909 3.56217 3.56791 3.58076 3.59062 Alpha virt. eigenvalues -- 3.60249 3.61645 3.63851 3.64390 3.65336 Alpha virt. eigenvalues -- 3.66071 3.67631 3.70034 3.72979 3.73904 Alpha virt. eigenvalues -- 3.76051 3.77835 3.81484 3.87642 3.92315 Alpha virt. eigenvalues -- 3.93037 3.97791 4.02327 4.03505 4.09408 Alpha virt. eigenvalues -- 4.14501 4.18908 4.20541 4.21947 4.23077 Alpha virt. eigenvalues -- 4.23460 4.24458 4.24953 4.28654 4.30748 Alpha virt. eigenvalues -- 4.32258 4.37063 4.50028 4.50458 4.52467 Alpha virt. eigenvalues -- 4.61546 5.01580 5.07840 5.17280 5.23245 Alpha virt. eigenvalues -- 5.31421 5.40833 5.43367 5.51443 5.53727 Alpha virt. eigenvalues -- 5.77675 5.80457 6.09198 6.78077 6.89243 Alpha virt. eigenvalues -- 6.94331 6.98083 7.00642 7.02986 7.08425 Alpha virt. eigenvalues -- 7.11359 7.12152 7.13290 7.15272 7.18738 Alpha virt. eigenvalues -- 7.21871 7.23300 7.25672 7.36358 7.45102 Alpha virt. eigenvalues -- 7.50345 7.51778 7.55108 23.83235 23.91839 Alpha virt. eigenvalues -- 23.92142 23.97334 23.99958 24.01842 24.07626 Alpha virt. eigenvalues -- 24.12278 24.17295 49.99771 50.01122 50.02718 Alpha virt. eigenvalues -- 50.10395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.977180 -1.589670 0.687735 -0.677934 -0.007465 0.010221 2 C -1.589670 8.528211 -1.326542 0.036297 0.065338 -0.058309 3 C 0.687735 -1.326542 7.937632 -1.113740 -0.126422 0.058481 4 C -0.677934 0.036297 -1.113740 7.106263 0.458127 0.359616 5 H -0.007465 0.065338 -0.126422 0.458127 0.544440 -0.023117 6 H 0.010221 -0.058309 0.058481 0.359616 -0.023117 0.530304 7 H -0.000499 0.005465 -0.044155 0.402078 -0.024377 -0.029912 8 C -2.204164 0.210008 -0.407766 0.145668 0.001688 -0.003938 9 O 0.172323 -0.099562 0.040207 0.003836 -0.000006 0.000002 10 O 0.011380 0.033163 0.000359 0.000244 -0.000001 -0.000001 11 C -0.121916 -0.044729 0.003007 0.004827 0.000010 -0.000031 12 C -0.119194 0.003398 0.001007 0.000793 0.000000 -0.000001 13 H 0.001795 0.000099 0.000000 0.000000 0.000000 -0.000000 14 H 0.001200 -0.000536 -0.000053 -0.000007 -0.000000 0.000000 15 H 0.000178 -0.000463 -0.000093 -0.000006 -0.000000 0.000000 16 H 0.003187 -0.001582 -0.000270 -0.000048 -0.000000 -0.000000 17 H 0.001028 -0.001844 -0.000348 -0.000051 -0.000000 -0.000000 18 H 0.460817 -0.088710 0.016383 -0.000948 0.000001 0.000037 19 H 0.476051 -0.072071 0.008975 -0.003450 0.000003 -0.000015 20 O 0.046224 -0.132934 0.371219 -0.115110 -0.006550 -0.001934 21 C -0.023701 0.170984 -0.282719 -0.036260 -0.010084 0.000328 22 C 0.157206 -0.200455 -0.121724 -0.102886 -0.000327 0.003973 23 O -0.090280 -0.138098 0.436078 -0.106822 -0.005025 0.009374 24 H -0.006458 0.016125 -0.023481 0.043764 0.000492 -0.000371 25 H 0.003095 0.011121 -0.005104 -0.012691 -0.000037 0.000051 26 H 0.008623 -0.022829 -0.014763 0.010730 0.000078 -0.000073 27 H -0.013078 0.056271 -0.010337 -0.022010 -0.000044 0.000033 28 H -0.062274 0.413431 -0.036622 -0.007144 -0.000060 0.000303 29 H -0.085542 0.483585 -0.082666 -0.007287 0.000070 0.000663 7 8 9 10 11 12 1 C -0.000499 -2.204164 0.172323 0.011380 -0.121916 -0.119194 2 C 0.005465 0.210008 -0.099562 0.033163 -0.044729 0.003398 3 C -0.044155 -0.407766 0.040207 0.000359 0.003007 0.001007 4 C 0.402078 0.145668 0.003836 0.000244 0.004827 0.000793 5 H -0.024377 0.001688 -0.000006 -0.000001 0.000010 0.000000 6 H -0.029912 -0.003938 0.000002 -0.000001 -0.000031 -0.000001 7 H 0.542808 0.003284 -0.000019 0.000003 0.000031 0.000002 8 C 0.003284 7.522685 0.275346 0.061413 -0.089747 0.149058 9 O -0.000019 0.275346 8.258018 -0.065308 -0.059257 0.000471 10 O 0.000003 0.061413 -0.065308 8.381863 0.137979 -0.065592 11 C 0.000031 -0.089747 -0.059257 0.137979 5.155535 0.093053 12 C 0.000002 0.149058 0.000471 -0.065592 0.093053 5.267318 13 H 0.000000 0.003989 0.000445 0.010628 -0.050255 0.413310 14 H -0.000000 -0.004412 -0.000133 0.000037 -0.032859 0.415014 15 H 0.000000 -0.004168 -0.000140 -0.000038 -0.032764 0.415701 16 H -0.000000 -0.011073 0.000576 -0.037215 0.434227 -0.034630 17 H 0.000000 -0.010239 0.000619 -0.037256 0.434822 -0.033481 18 H -0.000020 -0.042587 -0.001948 0.004650 0.000523 -0.000310 19 H 0.000042 -0.063617 -0.001869 0.004352 0.000275 -0.000688 20 O 0.009660 -0.026041 0.000363 -0.000136 -0.001129 -0.000073 21 C 0.001248 0.006372 -0.000684 -0.001062 -0.000255 -0.000314 22 C -0.000010 0.000554 0.000048 0.000539 -0.001615 0.000288 23 O -0.006651 0.066860 -0.000189 0.000045 0.000989 0.000129 24 H 0.000553 0.004198 -0.000003 0.000001 0.000018 0.000003 25 H -0.000063 -0.002129 -0.000000 0.000001 0.000000 -0.000008 26 H -0.000037 0.000838 0.000001 0.000003 0.000003 0.000002 27 H 0.000094 0.008571 -0.000031 0.000008 0.000149 0.000007 28 H 0.000600 0.022455 0.002605 -0.000012 0.000538 -0.000075 29 H 0.000547 0.022285 0.002338 0.000037 0.000946 -0.000141 13 14 15 16 17 18 1 C 0.001795 0.001200 0.000178 0.003187 0.001028 0.460817 2 C 0.000099 -0.000536 -0.000463 -0.001582 -0.001844 -0.088710 3 C 0.000000 -0.000053 -0.000093 -0.000270 -0.000348 0.016383 4 C 0.000000 -0.000007 -0.000006 -0.000048 -0.000051 -0.000948 5 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000001 6 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000037 7 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000020 8 C 0.003989 -0.004412 -0.004168 -0.011073 -0.010239 -0.042587 9 O 0.000445 -0.000133 -0.000140 0.000576 0.000619 -0.001948 10 O 0.010628 0.000037 -0.000038 -0.037215 -0.037256 0.004650 11 C -0.050255 -0.032859 -0.032764 0.434227 0.434822 0.000523 12 C 0.413310 0.415014 0.415701 -0.034630 -0.033481 -0.000310 13 H 0.537312 -0.025501 -0.025496 -0.003232 -0.003234 0.000001 14 H -0.025501 0.551884 -0.032405 0.006742 -0.007409 -0.000041 15 H -0.025496 -0.032405 0.551960 -0.007390 0.006733 0.000016 16 H -0.003232 0.006742 -0.007390 0.558980 -0.042887 -0.000037 17 H -0.003234 -0.007409 0.006733 -0.042887 0.558879 0.000166 18 H 0.000001 -0.000041 0.000016 -0.000037 0.000166 0.528819 19 H 0.000001 0.000015 -0.000036 0.000172 -0.000043 -0.034555 20 O -0.000000 0.000001 -0.000000 -0.000001 0.000002 0.003205 21 C 0.000000 0.000013 0.000001 -0.000005 0.000026 -0.001270 22 C 0.000000 -0.000001 0.000004 0.000023 -0.000006 -0.000491 23 O -0.000000 0.000000 0.000001 0.000003 -0.000000 -0.000606 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000030 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000047 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000013 27 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000419 28 H -0.000000 -0.000000 0.000000 -0.000015 0.000015 0.006943 29 H -0.000000 0.000000 -0.000000 0.000015 -0.000014 -0.005494 19 20 21 22 23 24 1 C 0.476051 0.046224 -0.023701 0.157206 -0.090280 -0.006458 2 C -0.072071 -0.132934 0.170984 -0.200455 -0.138098 0.016125 3 C 0.008975 0.371219 -0.282719 -0.121724 0.436078 -0.023481 4 C -0.003450 -0.115110 -0.036260 -0.102886 -0.106822 0.043764 5 H 0.000003 -0.006550 -0.010084 -0.000327 -0.005025 0.000492 6 H -0.000015 -0.001934 0.000328 0.003973 0.009374 -0.000371 7 H 0.000042 0.009660 0.001248 -0.000010 -0.006651 0.000553 8 C -0.063617 -0.026041 0.006372 0.000554 0.066860 0.004198 9 O -0.001869 0.000363 -0.000684 0.000048 -0.000189 -0.000003 10 O 0.004352 -0.000136 -0.001062 0.000539 0.000045 0.000001 11 C 0.000275 -0.001129 -0.000255 -0.001615 0.000989 0.000018 12 C -0.000688 -0.000073 -0.000314 0.000288 0.000129 0.000003 13 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000015 0.000001 0.000013 -0.000001 0.000000 -0.000000 15 H -0.000036 -0.000000 0.000001 0.000004 0.000001 -0.000000 16 H 0.000172 -0.000001 -0.000005 0.000023 0.000003 -0.000000 17 H -0.000043 0.000002 0.000026 -0.000006 -0.000000 0.000000 18 H -0.034555 0.003205 -0.001270 -0.000491 -0.000606 0.000030 19 H 0.528384 -0.001150 0.000691 -0.000276 0.001137 -0.000041 20 O -0.001150 8.209596 0.226802 -0.073641 -0.026364 -0.008788 21 C 0.000691 0.226802 5.150873 0.033029 -0.079359 -0.066746 22 C -0.000276 -0.073641 0.033029 5.275883 0.221303 0.431521 23 O 0.001137 -0.026364 -0.079359 0.221303 8.160565 -0.058264 24 H -0.000041 -0.008788 -0.066746 0.431521 -0.058264 0.587966 25 H 0.000222 0.009142 -0.023457 0.417441 -0.037241 -0.044250 26 H -0.000032 -0.036211 0.412787 -0.013061 0.009828 -0.007474 27 H 0.000030 -0.065615 0.451866 -0.068280 -0.008124 0.006057 28 H -0.005787 0.008683 -0.002216 0.005397 -0.003698 -0.000007 29 H 0.007077 -0.004981 0.003769 -0.000543 0.008288 0.000044 25 26 27 28 29 1 C 0.003095 0.008623 -0.013078 -0.062274 -0.085542 2 C 0.011121 -0.022829 0.056271 0.413431 0.483585 3 C -0.005104 -0.014763 -0.010337 -0.036622 -0.082666 4 C -0.012691 0.010730 -0.022010 -0.007144 -0.007287 5 H -0.000037 0.000078 -0.000044 -0.000060 0.000070 6 H 0.000051 -0.000073 0.000033 0.000303 0.000663 7 H -0.000063 -0.000037 0.000094 0.000600 0.000547 8 C -0.002129 0.000838 0.008571 0.022455 0.022285 9 O -0.000000 0.000001 -0.000031 0.002605 0.002338 10 O 0.000001 0.000003 0.000008 -0.000012 0.000037 11 C 0.000000 0.000003 0.000149 0.000538 0.000946 12 C -0.000008 0.000002 0.000007 -0.000075 -0.000141 13 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 -0.000015 0.000015 17 H 0.000000 -0.000000 0.000000 0.000015 -0.000014 18 H -0.000047 0.000013 0.000419 0.006943 -0.005494 19 H 0.000222 -0.000032 0.000030 -0.005787 0.007077 20 O 0.009142 -0.036211 -0.065615 0.008683 -0.004981 21 C -0.023457 0.412787 0.451866 -0.002216 0.003769 22 C 0.417441 -0.013061 -0.068280 0.005397 -0.000543 23 O -0.037241 0.009828 -0.008124 -0.003698 0.008288 24 H -0.044250 -0.007474 0.006057 -0.000007 0.000044 25 H 0.557645 0.003499 -0.006171 -0.000027 0.000016 26 H 0.003499 0.574081 -0.049577 0.000052 -0.000027 27 H -0.006171 -0.049577 0.597937 -0.000079 0.000057 28 H -0.000027 0.000052 -0.000079 0.553464 -0.037534 29 H 0.000016 -0.000027 0.000057 -0.037534 0.554212 Mulliken charges: 1 1 C -0.016070 2 C -0.255161 3 C 0.035723 4 C -0.365851 5 H 0.133267 6 H 0.144316 7 H 0.139330 8 C 0.364610 9 O -0.528047 10 O -0.440084 11 C 0.167625 12 C -0.505048 13 H 0.140137 14 H 0.128452 15 H 0.128403 16 H 0.134459 17 H 0.134520 18 H 0.155043 19 H 0.156202 20 O -0.384239 21 C 0.069341 22 C 0.036105 23 O -0.353881 24 H 0.125113 25 H 0.128993 26 H 0.123547 27 H 0.121848 28 H 0.141064 29 H 0.140282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295175 2 C 0.026185 3 C 0.035723 4 C 0.051062 8 C 0.364610 9 O -0.528047 10 O -0.440084 11 C 0.436604 12 C -0.108056 20 O -0.384239 21 C 0.314736 22 C 0.290211 23 O -0.353881 APT charges: 1 1 C -0.078531 2 C 0.028788 3 C 1.154861 4 C -0.064075 5 H -0.012700 6 H -0.001307 7 H -0.006275 8 C 1.553103 9 O -0.980458 10 O -1.163264 11 C 0.658426 12 C 0.045296 13 H -0.004991 14 H -0.010384 15 H -0.010409 16 H -0.046257 17 H -0.045919 18 H 0.025039 19 H 0.027204 20 O -0.971080 21 C 0.539211 22 C 0.530222 23 O -0.966489 24 H -0.070414 25 H -0.006290 26 H -0.024022 27 H -0.069046 28 H -0.015261 29 H -0.014980 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026287 2 C -0.001454 3 C 1.154861 4 C -0.084356 8 C 1.553103 9 O -0.980458 10 O -1.163264 11 C 0.566250 12 C 0.019512 20 O -0.971080 21 C 0.446143 22 C 0.453518 23 O -0.966489 Electronic spatial extent (au): = 3758.6825 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5714 Y= -3.5252 Z= 0.1499 Tot= 3.5743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9133 YY= -80.0631 ZZ= -82.5180 XY= 1.2413 XZ= 0.7575 YZ= -0.5665 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.9182 YY= -5.2316 ZZ= -7.6866 XY= 1.2413 XZ= 0.7575 YZ= -0.5665 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.5343 YYY= -24.0235 ZZZ= 0.9090 XYY= 33.3491 XXY= -29.7646 XXZ= 2.7373 XZZ= -13.5949 YZZ= -0.9682 YYZ= 0.2688 XYZ= -0.8530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3469.1316 YYYY= -736.2881 ZZZZ= -267.2871 XXXY= -42.0447 XXXZ= 7.6594 YYYX= -6.5212 YYYZ= -1.8879 ZZZX= 0.7366 ZZZY= -2.4837 XXYY= -774.0964 XXZZ= -720.4209 YYZZ= -148.2799 XXYZ= -2.3575 YYXZ= 1.2743 ZZXY= -10.6710 N-N= 8.507546229151D+02 E-N=-3.230537486559D+03 KE= 6.510843386697D+02 Exact polarizability: 166.948 0.849 163.563 0.517 0.072 132.097 Approx polarizability: 162.188 -2.524 176.599 -0.168 -0.018 150.077 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5692 -0.0004 0.0005 0.0009 4.2193 5.6439 Low frequencies --- 18.9521 46.8051 57.6674 Diagonal vibrational polarizability: 77.6843750 37.0849405 125.7211274 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 -- 18.1159 46.7792 57.6598 Red. masses -- 4.3909 3.6239 3.2863 Frc consts -- 0.0008 0.0047 0.0064 IR Inten -- 1.1753 0.1985 3.0323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.05 -0.00 -0.01 0.25 -0.04 -0.08 -0.00 2 6 0.00 0.00 -0.06 -0.00 -0.01 0.16 -0.04 -0.08 -0.03 3 6 0.00 0.00 -0.06 -0.01 -0.01 0.02 -0.03 -0.04 -0.00 4 6 -0.00 -0.01 -0.19 -0.01 -0.00 -0.08 -0.07 0.00 0.01 5 1 -0.00 -0.00 -0.19 -0.01 -0.00 -0.19 -0.05 0.05 0.01 6 1 -0.03 -0.09 -0.24 -0.11 -0.00 -0.07 -0.09 0.01 0.02 7 1 0.02 0.07 -0.25 0.07 -0.00 -0.07 -0.10 -0.01 0.02 8 6 0.00 -0.00 0.11 -0.00 -0.00 0.06 -0.03 -0.04 0.00 9 8 0.00 -0.00 0.31 -0.00 0.00 -0.14 0.02 -0.03 0.02 10 8 0.00 0.00 -0.07 -0.01 0.00 0.13 -0.07 -0.00 -0.01 11 6 0.00 -0.00 -0.00 -0.01 0.01 -0.11 -0.05 0.08 0.01 12 6 0.00 0.00 -0.24 -0.01 0.01 -0.13 -0.13 0.14 0.00 13 1 0.00 0.00 -0.19 -0.01 0.01 -0.31 -0.11 0.21 0.02 14 1 0.00 0.17 -0.35 0.13 -0.07 -0.04 -0.18 0.14 -0.01 15 1 -0.00 -0.16 -0.35 -0.15 0.09 -0.04 -0.17 0.11 -0.01 16 1 -0.00 -0.16 0.11 -0.14 0.09 -0.19 -0.01 0.08 0.02 17 1 0.00 0.16 0.11 0.12 -0.07 -0.20 -0.02 0.10 0.02 18 1 -0.04 -0.05 0.09 0.05 -0.12 0.34 -0.06 -0.10 0.01 19 1 0.05 0.05 0.09 -0.06 0.11 0.34 -0.04 -0.07 0.01 20 8 -0.04 -0.09 0.00 -0.12 -0.00 0.00 0.01 -0.03 -0.00 21 6 -0.04 -0.06 0.10 -0.04 0.00 -0.04 0.28 0.03 -0.01 22 6 0.02 0.06 0.06 0.10 0.01 -0.08 0.18 0.09 0.01 23 8 0.04 0.10 -0.00 0.12 -0.01 0.00 -0.01 -0.04 -0.01 24 1 0.02 0.06 -0.01 0.10 0.03 -0.19 0.14 0.25 0.07 25 1 0.04 0.12 0.13 0.19 0.00 -0.07 0.27 0.05 -0.01 26 1 -0.07 -0.12 0.10 -0.09 0.02 -0.12 0.39 0.20 0.01 27 1 -0.05 -0.05 0.19 -0.02 -0.02 0.05 0.42 -0.15 -0.06 28 1 0.03 0.06 -0.10 0.08 -0.00 0.16 -0.06 -0.06 -0.05 29 1 -0.03 -0.06 -0.10 -0.08 -0.01 0.17 -0.05 -0.11 -0.04 4 5 6 A A A Frequencies -- 71.7165 91.9595 108.4679 Red. masses -- 2.8376 3.1107 2.5563 Frc consts -- 0.0086 0.0155 0.0177 IR Inten -- 0.8493 7.5294 2.5577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.02 -0.11 -0.10 0.02 -0.05 0.14 2 6 0.00 0.00 -0.05 -0.02 -0.07 0.08 -0.01 -0.03 -0.15 3 6 0.00 0.00 -0.01 0.03 0.03 0.02 0.02 0.03 -0.04 4 6 0.01 -0.00 0.02 -0.07 0.12 -0.03 -0.02 0.06 0.06 5 1 0.00 -0.01 0.05 -0.04 0.20 -0.00 -0.01 0.09 0.07 6 1 0.03 0.00 0.02 -0.12 0.07 -0.05 0.00 0.11 0.08 7 1 -0.01 -0.01 0.02 -0.13 0.14 -0.06 -0.07 0.01 0.09 8 6 0.00 0.00 -0.00 0.02 -0.10 -0.04 0.02 -0.06 0.07 9 8 -0.00 0.00 -0.14 0.06 -0.09 -0.03 0.04 -0.05 0.03 10 8 0.00 -0.00 0.19 -0.02 -0.06 -0.02 0.00 -0.04 0.07 11 6 0.00 -0.01 0.22 0.01 0.04 0.04 0.02 0.02 -0.06 12 6 0.01 -0.00 -0.18 -0.10 0.12 -0.00 -0.04 0.06 -0.01 13 1 0.00 -0.01 -0.14 -0.08 0.22 0.05 -0.03 0.12 -0.14 14 1 0.04 0.26 -0.35 -0.20 0.15 -0.04 0.01 -0.05 0.08 15 1 -0.03 -0.26 -0.36 -0.13 0.05 -0.04 -0.17 0.14 0.08 16 1 -0.05 -0.25 0.37 0.08 0.01 0.07 -0.02 0.11 -0.13 17 1 0.05 0.23 0.38 0.04 0.10 0.07 0.11 -0.06 -0.13 18 1 -0.02 0.02 -0.05 0.04 0.03 -0.20 -0.01 -0.27 0.29 19 1 0.02 -0.01 -0.05 0.01 -0.25 -0.20 0.07 0.16 0.30 20 8 0.03 0.00 -0.01 0.08 0.05 0.02 0.14 0.05 -0.04 21 6 0.02 0.00 -0.00 -0.15 -0.00 0.04 -0.03 0.01 -0.03 22 6 -0.03 -0.00 0.02 0.02 -0.01 -0.02 -0.11 -0.04 0.01 23 8 -0.04 -0.00 -0.01 0.14 0.06 0.03 -0.05 0.02 -0.03 24 1 -0.03 -0.01 0.05 0.04 -0.08 -0.15 -0.09 -0.12 0.08 25 1 -0.06 -0.00 0.01 0.03 0.02 0.03 -0.22 -0.03 -0.02 26 1 0.04 0.00 0.02 -0.30 -0.18 -0.01 -0.02 -0.05 0.02 27 1 0.02 -0.00 -0.03 -0.28 0.16 0.16 -0.08 0.09 -0.10 28 1 -0.01 0.03 -0.07 -0.06 -0.21 0.18 -0.02 0.19 -0.31 29 1 0.02 -0.02 -0.07 -0.05 0.06 0.18 -0.04 -0.24 -0.31 7 8 9 A A A Frequencies -- 143.3949 179.7748 218.3493 Red. masses -- 1.9533 3.9009 3.0071 Frc consts -- 0.0237 0.0743 0.0845 IR Inten -- 8.7876 11.8038 4.0907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.15 -0.10 -0.01 0.01 -0.00 -0.10 0.02 2 6 -0.00 0.00 -0.00 -0.01 -0.11 -0.05 -0.06 -0.07 0.07 3 6 -0.00 -0.00 -0.01 0.03 -0.06 -0.01 -0.06 -0.01 -0.00 4 6 0.00 -0.00 -0.02 -0.10 0.08 0.05 -0.16 0.08 -0.08 5 1 -0.00 -0.00 0.03 -0.05 0.21 0.12 -0.11 0.19 -0.09 6 1 0.03 -0.04 -0.04 -0.12 0.07 0.05 -0.26 0.00 -0.12 7 1 -0.03 0.03 -0.05 -0.25 0.06 0.04 -0.21 0.13 -0.13 8 6 -0.00 0.00 0.06 -0.07 0.12 0.00 0.06 0.00 0.00 9 8 -0.00 0.00 0.06 -0.01 0.13 0.01 0.18 0.03 -0.01 10 8 -0.00 0.00 0.18 -0.09 0.14 0.01 0.02 0.07 -0.01 11 6 -0.00 0.00 -0.09 -0.12 0.01 -0.00 0.02 0.05 -0.00 12 6 0.00 -0.00 -0.03 0.07 -0.13 -0.00 0.14 -0.03 0.00 13 1 0.00 -0.01 -0.39 0.02 -0.33 -0.02 0.11 -0.17 0.04 14 1 0.26 -0.21 0.16 0.20 -0.10 0.00 0.19 0.01 -0.02 15 1 -0.24 0.20 0.16 0.18 -0.09 0.00 0.26 -0.02 -0.02 16 1 -0.15 0.15 -0.22 -0.20 -0.01 0.00 -0.00 0.03 0.00 17 1 0.14 -0.14 -0.22 -0.20 -0.02 -0.01 -0.01 0.04 -0.00 18 1 -0.07 0.21 -0.31 -0.18 -0.06 0.04 0.00 -0.06 -0.01 19 1 0.06 -0.20 -0.31 -0.16 0.02 0.04 -0.03 -0.13 -0.00 20 8 0.01 -0.01 -0.00 0.20 -0.03 -0.01 -0.06 -0.00 0.01 21 6 0.02 -0.01 0.01 -0.03 -0.07 0.03 0.07 0.02 -0.04 22 6 -0.00 0.01 0.01 0.12 -0.04 -0.04 -0.13 -0.06 0.05 23 8 -0.01 0.01 -0.01 0.11 -0.05 -0.00 -0.03 0.01 0.01 24 1 -0.00 0.01 0.03 0.11 0.01 -0.17 -0.10 -0.19 0.23 25 1 -0.01 0.01 0.02 0.22 -0.02 0.02 -0.33 -0.07 -0.02 26 1 0.03 -0.00 0.02 -0.17 -0.25 -0.02 0.21 0.17 0.04 27 1 0.02 -0.01 0.00 -0.15 0.09 0.16 0.16 -0.10 -0.22 28 1 -0.02 -0.10 0.07 0.00 -0.04 -0.10 -0.06 -0.15 0.12 29 1 0.02 0.10 0.07 0.03 -0.15 -0.09 -0.12 -0.01 0.13 10 11 12 A A A Frequencies -- 224.0457 236.0636 261.0691 Red. masses -- 2.7371 1.0491 1.2395 Frc consts -- 0.0809 0.0344 0.0498 IR Inten -- 1.3311 0.2039 0.9831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 0.00 0.00 0.02 0.00 0.00 -0.01 2 6 -0.04 -0.01 -0.08 -0.00 0.00 0.01 -0.00 0.00 -0.01 3 6 -0.08 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 4 6 -0.06 -0.02 0.11 0.00 -0.01 0.00 0.00 -0.00 0.00 5 1 -0.06 -0.02 0.02 -0.01 0.03 0.56 0.00 -0.01 -0.01 6 1 -0.08 0.12 0.20 0.35 -0.39 -0.26 -0.00 0.02 0.02 7 1 -0.05 -0.15 0.22 -0.33 0.32 -0.33 0.01 -0.02 0.02 8 6 0.06 -0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.04 9 8 0.13 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 10 8 0.05 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.08 11 6 0.06 0.03 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.10 12 6 0.09 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 13 1 0.08 -0.03 -0.06 0.01 0.01 0.02 0.00 -0.01 0.57 14 1 0.16 -0.00 0.02 -0.01 0.01 -0.01 -0.43 0.19 -0.22 15 1 0.08 0.04 0.02 0.02 -0.00 -0.01 0.43 -0.18 -0.23 16 1 0.06 0.03 0.00 0.01 0.00 -0.00 -0.08 0.11 -0.18 17 1 0.07 0.03 0.00 0.01 0.00 -0.00 0.08 -0.10 -0.19 18 1 0.01 -0.08 -0.01 0.01 -0.02 0.03 -0.03 0.04 -0.05 19 1 0.05 -0.02 -0.00 0.00 0.02 0.03 0.03 -0.04 -0.05 20 8 -0.11 -0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 21 6 -0.11 -0.01 0.05 -0.01 0.01 -0.01 -0.00 -0.00 0.00 22 6 0.09 0.13 -0.06 0.01 0.01 -0.02 0.00 0.01 -0.00 23 8 -0.11 -0.04 -0.01 -0.03 -0.02 -0.00 -0.01 -0.00 -0.00 24 1 0.04 0.39 -0.28 0.00 0.06 -0.05 -0.00 0.02 -0.01 25 1 0.41 0.12 0.03 0.06 0.01 -0.01 0.02 0.01 0.01 26 1 -0.25 -0.11 -0.04 -0.02 -0.00 -0.02 -0.01 -0.01 0.00 27 1 -0.16 0.05 0.26 -0.02 0.01 0.01 -0.01 0.01 0.01 28 1 -0.11 0.07 -0.15 0.00 -0.00 0.01 0.00 -0.01 0.00 29 1 -0.03 -0.10 -0.15 -0.01 0.01 0.01 -0.00 0.01 0.00 13 14 15 A A A Frequencies -- 306.1862 334.4083 377.1243 Red. masses -- 4.0910 3.2818 3.4844 Frc consts -- 0.2260 0.2162 0.2920 IR Inten -- 10.8531 7.1786 3.9815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.13 -0.00 0.00 0.00 -0.08 -0.07 -0.09 -0.00 2 6 -0.02 -0.04 -0.00 0.00 -0.00 -0.16 -0.06 -0.07 -0.01 3 6 0.02 0.06 0.00 0.01 0.00 0.06 -0.01 0.01 0.01 4 6 0.22 -0.11 0.00 -0.02 0.04 0.09 0.07 -0.07 -0.01 5 1 0.11 -0.37 0.03 -0.01 0.09 0.25 0.01 -0.23 -0.02 6 1 0.39 -0.11 -0.01 0.08 0.01 0.06 0.15 -0.09 -0.03 7 1 0.39 -0.07 -0.01 -0.16 0.06 0.05 0.20 -0.04 -0.02 8 6 -0.00 -0.05 -0.00 -0.00 0.00 -0.02 -0.07 -0.07 -0.00 9 8 0.22 0.00 -0.00 -0.00 0.00 0.01 -0.18 -0.10 0.00 10 8 -0.15 0.07 0.00 -0.00 0.00 0.02 -0.06 -0.02 0.00 11 6 -0.20 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.19 0.00 12 6 -0.08 -0.11 -0.00 -0.01 -0.00 -0.00 0.24 0.10 0.00 13 1 -0.11 -0.24 -0.00 -0.01 -0.00 0.02 0.17 -0.22 -0.00 14 1 0.00 -0.09 0.00 -0.03 0.00 -0.01 0.44 0.15 0.01 15 1 0.00 -0.09 -0.00 0.01 -0.01 -0.01 0.44 0.15 -0.01 16 1 -0.24 -0.03 0.01 -0.02 0.01 -0.02 0.07 0.19 0.01 17 1 -0.25 -0.02 -0.00 0.01 -0.02 -0.02 0.07 0.19 -0.00 18 1 0.01 -0.12 -0.00 -0.04 -0.04 -0.04 -0.09 -0.09 -0.00 19 1 0.01 -0.12 0.00 0.04 0.05 -0.04 -0.08 -0.09 -0.00 20 8 -0.02 0.08 -0.01 -0.22 -0.02 0.08 0.03 0.05 0.00 21 6 -0.02 0.09 -0.01 0.00 0.01 -0.05 -0.00 0.05 -0.01 22 6 -0.02 0.07 0.00 0.02 -0.09 -0.02 -0.00 0.02 0.00 23 8 0.02 0.08 0.02 0.22 0.05 0.07 0.04 0.04 0.02 24 1 -0.01 0.02 0.01 0.06 -0.28 0.01 0.01 -0.02 0.01 25 1 -0.05 0.06 -0.01 -0.13 -0.09 -0.07 -0.03 0.01 -0.02 26 1 -0.02 0.08 -0.00 0.07 0.18 -0.08 -0.01 0.04 -0.01 27 1 -0.02 0.09 -0.01 0.10 -0.12 -0.12 -0.02 0.06 -0.02 28 1 -0.09 -0.04 -0.01 -0.16 0.28 -0.38 -0.12 -0.05 -0.03 29 1 -0.08 -0.06 -0.01 0.16 -0.27 -0.39 -0.08 -0.10 -0.03 16 17 18 A A A Frequencies -- 399.7713 466.1504 558.9583 Red. masses -- 2.5746 3.6221 4.5242 Frc consts -- 0.2424 0.4637 0.8328 IR Inten -- 7.6290 14.2293 17.9099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.03 0.13 0.09 -0.00 0.00 -0.17 -0.00 2 6 -0.00 0.01 -0.05 0.11 0.18 0.00 0.11 -0.21 0.00 3 6 -0.01 -0.00 0.16 0.08 0.02 0.02 0.17 0.04 0.02 4 6 -0.02 -0.03 -0.15 0.01 0.13 -0.01 0.21 0.25 -0.02 5 1 -0.01 -0.03 -0.40 0.10 0.34 -0.05 0.30 0.44 -0.06 6 1 -0.30 -0.26 -0.26 -0.15 0.10 -0.01 0.07 0.22 -0.02 7 1 0.25 0.18 -0.29 -0.11 0.14 -0.03 0.13 0.27 -0.04 8 6 0.01 0.01 -0.01 -0.00 -0.13 -0.00 0.01 0.07 0.00 9 8 0.01 0.01 0.01 0.03 -0.13 -0.00 -0.11 0.05 0.00 10 8 0.01 -0.00 0.01 -0.14 -0.01 0.00 0.03 0.05 -0.00 11 6 0.01 -0.02 -0.00 -0.17 0.13 0.00 0.02 -0.02 -0.00 12 6 -0.02 -0.00 -0.00 0.04 -0.01 -0.00 -0.01 -0.01 0.00 13 1 -0.01 0.03 0.01 -0.04 -0.32 -0.00 0.01 0.07 0.00 14 1 -0.04 -0.01 -0.00 0.23 0.05 0.01 -0.06 -0.02 -0.00 15 1 -0.03 -0.01 -0.00 0.23 0.05 -0.01 -0.06 -0.02 0.00 16 1 -0.00 -0.01 -0.01 -0.15 0.12 0.01 -0.00 -0.02 -0.00 17 1 0.01 -0.02 -0.01 -0.15 0.12 -0.01 -0.00 -0.02 0.00 18 1 -0.01 -0.01 -0.02 0.27 0.10 0.01 -0.15 -0.17 -0.01 19 1 0.01 0.02 -0.02 0.27 0.10 -0.01 -0.15 -0.20 -0.00 20 8 0.06 0.11 0.10 -0.03 -0.05 0.03 -0.13 -0.02 0.04 21 6 -0.02 0.08 -0.03 0.01 -0.07 0.01 -0.03 -0.01 0.00 22 6 0.04 -0.04 -0.03 0.02 -0.05 -0.01 -0.04 0.02 0.00 23 8 -0.06 -0.12 0.11 -0.07 -0.08 -0.03 -0.14 -0.06 -0.03 24 1 0.01 0.07 -0.06 -0.00 0.04 -0.04 -0.07 0.15 -0.04 25 1 0.15 -0.12 -0.09 0.08 -0.04 0.02 0.07 0.02 0.03 26 1 -0.07 0.08 -0.09 0.00 -0.04 -0.01 0.01 0.05 0.00 27 1 -0.05 0.12 -0.03 0.02 -0.09 0.02 0.02 -0.07 -0.01 28 1 -0.15 0.21 -0.22 0.15 0.19 -0.00 0.01 -0.20 -0.02 29 1 0.14 -0.19 -0.22 0.16 0.16 -0.02 0.03 -0.23 -0.00 19 20 21 A A A Frequencies -- 590.8153 638.0315 658.5093 Red. masses -- 2.1391 4.6914 2.3604 Frc consts -- 0.4399 1.1252 0.6031 IR Inten -- 5.0311 3.2300 3.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.08 0.19 -0.04 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.01 0.26 -0.14 -0.01 0.01 -0.00 -0.01 3 6 -0.00 -0.00 0.00 0.05 -0.13 -0.01 0.00 -0.01 -0.08 4 6 -0.00 -0.00 0.00 -0.15 -0.16 0.01 -0.01 -0.00 -0.01 5 1 -0.00 -0.00 0.01 -0.07 0.05 0.01 -0.01 0.00 0.02 6 1 0.00 -0.01 -0.00 -0.29 -0.17 0.02 0.03 0.02 -0.00 7 1 -0.01 0.00 -0.00 -0.32 -0.19 0.01 -0.05 -0.02 -0.00 8 6 0.00 -0.00 0.27 0.08 0.02 -0.00 0.00 0.00 0.01 9 8 -0.00 0.00 -0.10 -0.12 -0.03 0.00 -0.00 -0.00 -0.00 10 8 -0.00 0.00 -0.10 0.01 0.07 0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.08 0.04 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.04 -0.03 -0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.01 -0.06 -0.09 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 15 1 -0.00 0.01 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 16 1 0.07 -0.06 0.05 -0.10 0.03 0.00 -0.00 -0.00 0.00 17 1 -0.07 0.06 0.05 -0.10 0.03 -0.00 -0.00 0.00 0.00 18 1 -0.27 0.47 -0.30 0.17 -0.04 0.00 -0.01 0.00 -0.01 19 1 0.28 -0.47 -0.31 0.17 -0.03 0.00 0.02 -0.00 -0.01 20 8 0.01 -0.00 -0.00 -0.03 0.04 -0.12 -0.08 0.08 -0.06 21 6 0.00 -0.00 -0.00 -0.04 0.13 -0.04 0.02 0.14 0.11 22 6 -0.00 0.00 -0.00 -0.07 0.12 0.03 0.12 -0.08 0.12 23 8 -0.00 0.00 -0.00 -0.00 0.07 0.13 0.00 -0.11 -0.09 24 1 -0.00 0.01 -0.01 -0.07 0.14 0.01 0.15 -0.26 0.52 25 1 0.00 0.01 0.00 -0.01 0.03 -0.06 -0.26 -0.16 -0.08 26 1 0.01 -0.00 0.01 0.00 0.06 0.06 -0.29 -0.06 -0.11 27 1 0.00 -0.01 -0.01 -0.04 0.13 -0.05 -0.10 0.29 0.49 28 1 0.03 0.18 -0.13 0.36 -0.15 0.01 0.03 -0.00 -0.01 29 1 -0.03 -0.17 -0.14 0.34 -0.12 0.00 -0.00 -0.01 -0.01 22 23 24 A A A Frequencies -- 734.0210 767.6381 791.9417 Red. masses -- 5.0762 1.7098 6.0494 Frc consts -- 1.6114 0.5936 2.2354 IR Inten -- 6.5101 3.5672 4.9941 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.18 -0.00 0.00 -0.00 0.06 -0.06 0.08 0.02 2 6 -0.12 0.07 0.01 -0.00 0.00 0.13 0.18 -0.12 0.02 3 6 -0.09 0.09 0.00 0.00 0.01 0.08 0.05 -0.07 -0.02 4 6 -0.06 -0.03 0.00 -0.00 -0.00 0.02 -0.09 -0.10 -0.00 5 1 -0.16 -0.28 0.02 0.00 0.00 -0.01 -0.09 -0.12 0.03 6 1 0.09 -0.03 -0.01 -0.04 -0.06 -0.01 -0.06 -0.08 0.01 7 1 0.10 -0.02 0.01 0.04 0.05 -0.02 -0.13 -0.15 0.03 8 6 0.16 0.03 -0.01 -0.00 0.00 -0.13 -0.05 0.01 -0.03 9 8 -0.18 -0.04 0.00 -0.00 -0.00 0.04 0.05 0.03 0.01 10 8 0.08 0.22 0.00 0.00 0.00 0.03 -0.03 -0.11 0.00 11 6 -0.05 0.02 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 12 6 -0.05 -0.06 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 13 1 -0.03 0.04 0.00 0.00 0.00 -0.01 -0.03 -0.10 -0.01 14 1 -0.13 -0.07 -0.01 0.01 0.03 -0.01 0.10 0.05 0.00 15 1 -0.13 -0.08 0.01 -0.02 -0.03 -0.02 0.08 0.03 -0.01 16 1 -0.13 0.00 -0.00 -0.01 0.04 -0.02 0.05 0.03 -0.01 17 1 -0.13 0.00 0.00 0.01 -0.04 -0.03 0.05 -0.00 -0.01 18 1 0.36 -0.12 -0.03 0.23 0.30 -0.15 -0.11 0.11 -0.02 19 1 0.34 -0.13 0.03 -0.23 -0.29 -0.14 -0.21 -0.04 -0.05 20 8 0.04 0.01 0.16 0.01 -0.02 -0.09 0.01 0.07 0.36 21 6 0.02 -0.07 0.03 0.01 -0.03 0.00 -0.03 0.05 0.02 22 6 0.04 -0.06 -0.04 -0.01 0.03 0.01 -0.03 0.06 -0.04 23 8 0.01 0.01 -0.15 0.00 0.02 -0.06 -0.01 0.06 -0.33 24 1 0.05 -0.11 -0.02 -0.00 -0.01 0.07 -0.01 -0.01 -0.05 25 1 -0.06 0.06 0.07 -0.08 0.07 0.05 -0.16 0.27 0.15 26 1 -0.02 0.03 -0.08 0.01 -0.10 0.05 -0.03 0.29 -0.13 27 1 0.02 -0.07 0.01 0.00 -0.02 0.06 -0.00 0.00 -0.10 28 1 -0.28 0.04 0.01 -0.06 0.48 -0.23 0.33 -0.01 -0.05 29 1 -0.27 0.01 -0.01 0.04 -0.47 -0.24 0.28 -0.19 -0.04 25 26 27 A A A Frequencies -- 816.5329 856.6910 871.6630 Red. masses -- 1.0981 2.2510 2.6892 Frc consts -- 0.4314 0.9734 1.2039 IR Inten -- 3.7268 108.2380 19.5504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.04 -0.01 -0.00 2 6 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.03 0.05 0.00 3 6 -0.00 -0.00 -0.01 0.02 0.02 0.22 0.04 -0.03 0.00 4 6 0.00 0.00 -0.00 -0.01 -0.02 0.08 0.00 -0.03 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.14 0.07 0.12 -0.01 6 1 0.01 0.01 0.00 -0.29 -0.30 -0.06 -0.11 -0.04 0.01 7 1 -0.01 -0.01 0.00 0.20 0.23 -0.10 -0.11 -0.04 -0.01 8 6 0.00 -0.00 0.01 -0.01 0.00 0.10 -0.06 -0.07 0.00 9 8 -0.00 -0.00 -0.00 0.00 0.01 -0.03 0.01 -0.08 -0.00 10 8 0.00 0.00 -0.03 -0.00 -0.01 -0.02 -0.16 0.17 0.00 11 6 0.00 -0.00 0.07 -0.00 0.00 0.00 0.13 -0.12 -0.00 12 6 0.00 -0.00 0.04 -0.00 0.00 0.00 0.14 0.01 -0.00 13 1 -0.00 0.00 -0.19 -0.01 -0.02 -0.01 0.31 0.68 0.01 14 1 0.20 0.39 -0.18 0.03 0.03 -0.01 -0.28 -0.06 -0.04 15 1 -0.20 -0.38 -0.19 -0.00 -0.02 -0.01 -0.28 -0.06 0.04 16 1 0.08 0.45 -0.22 0.02 0.03 -0.01 -0.12 -0.15 -0.02 17 1 -0.09 -0.44 -0.23 -0.01 -0.02 -0.01 -0.12 -0.16 0.01 18 1 -0.02 0.01 -0.00 -0.14 -0.28 0.12 0.01 -0.01 0.01 19 1 0.02 -0.01 -0.00 0.11 0.26 0.12 0.01 -0.01 -0.00 20 8 -0.00 0.00 0.00 -0.01 -0.04 -0.08 0.00 0.00 0.02 21 6 -0.00 0.00 0.00 0.02 -0.03 -0.02 -0.01 0.02 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.05 -0.02 -0.01 0.02 0.00 23 8 -0.00 -0.00 0.01 0.01 0.05 -0.11 0.00 0.00 -0.02 24 1 -0.00 0.00 -0.01 0.02 -0.06 0.19 -0.01 0.01 -0.00 25 1 0.01 -0.01 -0.01 -0.25 0.15 0.03 -0.01 0.03 0.01 26 1 0.00 0.01 -0.00 -0.06 -0.19 -0.02 -0.00 0.02 0.00 27 1 -0.00 0.00 -0.01 -0.00 -0.01 0.18 -0.01 0.02 -0.01 28 1 0.01 -0.02 0.01 -0.25 -0.14 0.07 0.07 0.05 0.00 29 1 -0.02 0.02 0.01 0.26 0.13 0.07 0.08 0.05 -0.00 28 29 30 A A A Frequencies -- 900.5748 938.5479 949.7646 Red. masses -- 1.9317 1.8923 4.4238 Frc consts -- 0.9231 0.9821 2.3511 IR Inten -- 18.4684 3.5197 8.8582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 0.03 -0.11 0.00 0.19 -0.15 0.01 2 6 -0.01 0.00 0.01 -0.08 0.11 0.00 0.09 0.02 -0.01 3 6 0.01 0.01 -0.01 0.11 -0.03 -0.01 -0.05 0.09 -0.01 4 6 -0.01 -0.01 0.02 0.06 -0.12 -0.00 -0.08 0.03 -0.00 5 1 -0.02 -0.03 -0.05 0.33 0.51 -0.01 -0.24 -0.34 0.02 6 1 -0.06 -0.09 -0.03 -0.38 -0.09 0.06 0.17 0.02 -0.03 7 1 0.05 0.06 -0.03 -0.44 -0.17 -0.03 0.18 0.04 0.02 8 6 0.00 0.00 0.03 -0.03 0.04 -0.00 -0.14 0.09 -0.01 9 8 -0.00 0.00 -0.01 -0.01 0.07 0.00 -0.00 0.20 0.00 10 8 0.00 -0.00 -0.01 -0.01 -0.05 0.00 -0.16 -0.17 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.12 -0.00 12 6 -0.00 -0.00 0.00 -0.01 0.02 0.00 0.11 0.11 0.00 13 1 -0.00 -0.01 -0.00 -0.03 -0.08 -0.00 0.14 0.23 0.00 14 1 0.01 0.00 -0.00 0.06 0.03 0.01 0.07 0.12 -0.01 15 1 0.00 -0.00 -0.00 0.06 0.03 -0.01 0.07 0.12 0.01 16 1 0.01 0.00 -0.00 0.05 0.00 0.00 -0.03 -0.13 0.00 17 1 -0.00 -0.00 -0.00 0.05 0.00 -0.00 -0.03 -0.13 -0.00 18 1 -0.03 -0.08 0.03 0.07 -0.06 -0.02 0.34 -0.08 -0.03 19 1 0.03 0.08 0.03 0.06 -0.09 0.01 0.34 -0.12 0.01 20 8 -0.03 0.12 -0.08 0.01 -0.01 0.02 -0.01 0.04 -0.02 21 6 -0.05 -0.03 0.10 -0.01 0.05 -0.00 0.01 -0.10 -0.05 22 6 -0.04 -0.03 0.12 -0.01 0.02 0.00 0.06 -0.06 0.05 23 8 0.07 -0.09 -0.07 0.01 -0.00 -0.01 -0.04 0.03 0.04 24 1 -0.04 0.08 -0.35 -0.01 0.02 -0.01 0.05 -0.02 0.05 25 1 0.35 0.13 0.43 -0.01 0.01 -0.02 0.08 0.03 0.16 26 1 0.29 0.22 0.35 0.00 0.04 0.02 -0.09 -0.05 -0.20 27 1 0.04 -0.12 -0.38 -0.01 0.04 -0.02 -0.02 -0.05 -0.03 28 1 -0.10 0.01 -0.01 -0.23 0.07 0.01 0.09 -0.01 0.01 29 1 0.07 -0.00 -0.01 -0.25 0.07 -0.01 0.03 0.02 -0.00 31 32 33 A A A Frequencies -- 954.5208 1013.0970 1024.2100 Red. masses -- 2.4796 1.7019 2.8658 Frc consts -- 1.3311 1.0291 1.7712 IR Inten -- 33.7575 20.3602 90.3124 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.02 0.01 -0.11 -0.03 -0.08 -0.03 2 6 0.01 -0.00 0.00 -0.02 -0.01 0.12 0.08 0.07 0.04 3 6 -0.03 0.03 0.00 -0.02 -0.03 0.03 0.02 0.05 0.00 4 6 -0.02 0.02 0.01 0.01 0.01 -0.12 -0.04 -0.01 -0.04 5 1 -0.07 -0.11 -0.01 -0.01 0.00 0.21 -0.08 -0.10 0.07 6 1 0.05 -0.00 -0.01 0.33 0.39 0.08 0.10 0.09 0.02 7 1 0.09 0.05 -0.00 -0.23 -0.32 0.14 -0.07 -0.12 0.05 8 6 -0.03 0.02 0.00 0.00 0.00 0.09 -0.05 -0.00 0.03 9 8 -0.00 0.04 -0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.01 10 8 -0.03 -0.03 -0.00 0.01 -0.01 -0.01 -0.11 0.05 -0.00 11 6 -0.00 -0.03 -0.00 -0.03 -0.01 -0.00 0.26 0.07 -0.00 12 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.15 -0.11 -0.00 13 1 0.03 0.06 0.00 0.03 0.06 -0.00 -0.24 -0.47 -0.01 14 1 0.01 0.02 -0.00 -0.00 0.03 -0.01 0.07 -0.14 0.05 15 1 0.01 0.02 0.00 -0.01 0.01 0.00 0.07 -0.14 -0.06 16 1 -0.01 -0.03 0.00 -0.04 -0.02 0.00 0.37 0.18 -0.03 17 1 -0.01 -0.03 -0.00 -0.05 -0.02 -0.00 0.37 0.18 0.04 18 1 0.08 -0.02 -0.00 0.10 -0.22 0.09 -0.01 -0.16 0.03 19 1 0.08 -0.00 0.01 -0.00 0.26 0.09 -0.05 -0.01 0.03 20 8 0.01 -0.07 -0.00 0.03 -0.04 0.00 -0.01 0.03 -0.01 21 6 0.03 0.12 0.20 -0.03 0.05 -0.03 0.02 -0.04 0.03 22 6 -0.11 0.04 -0.19 -0.00 0.02 0.03 0.01 -0.04 -0.03 23 8 0.05 -0.07 -0.02 -0.00 -0.02 -0.01 -0.03 0.02 0.01 24 1 -0.08 -0.07 -0.20 -0.01 0.04 0.04 0.00 -0.02 -0.03 25 1 -0.10 -0.22 -0.51 0.00 0.02 0.02 0.02 -0.05 -0.04 26 1 0.26 -0.02 0.58 -0.01 0.06 -0.02 0.02 -0.05 0.03 27 1 0.11 0.01 0.18 -0.00 0.00 -0.04 0.02 -0.02 0.04 28 1 0.01 0.01 -0.00 -0.32 0.20 -0.07 0.03 0.14 -0.02 29 1 0.03 -0.00 -0.00 0.29 -0.22 -0.08 0.19 0.01 -0.03 34 35 36 A A A Frequencies -- 1040.6216 1044.0119 1081.6435 Red. masses -- 4.3857 4.4645 3.4783 Frc consts -- 2.7982 2.8670 2.3977 IR Inten -- 57.8635 69.3369 113.8488 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.06 0.08 0.03 0.01 -0.15 -0.21 0.01 2 6 -0.03 -0.01 -0.05 -0.09 -0.02 -0.03 0.15 0.22 -0.02 3 6 -0.05 -0.04 0.09 -0.07 -0.11 -0.05 0.03 0.11 0.00 4 6 0.01 0.06 0.03 0.04 0.08 0.03 -0.09 0.01 -0.01 5 1 -0.04 -0.07 -0.01 -0.01 -0.04 -0.08 -0.21 -0.26 0.03 6 1 0.06 -0.00 -0.01 0.07 -0.04 -0.05 0.11 0.02 -0.02 7 1 0.19 0.12 -0.01 0.25 0.21 -0.05 0.07 -0.02 0.04 8 6 -0.02 0.00 -0.05 -0.04 0.01 -0.01 0.01 -0.01 -0.01 9 8 -0.00 0.02 0.01 -0.00 0.03 0.00 -0.01 -0.01 0.00 10 8 -0.04 0.01 0.01 -0.08 0.01 0.00 0.11 0.01 0.00 11 6 0.07 0.01 0.00 0.11 0.01 0.00 -0.09 -0.01 0.00 12 6 -0.03 -0.02 -0.00 -0.05 -0.03 -0.00 0.02 0.03 0.00 13 1 -0.05 -0.10 0.00 -0.07 -0.15 -0.00 0.02 0.03 0.00 14 1 0.02 -0.03 0.01 0.03 -0.05 0.02 0.02 0.05 -0.01 15 1 0.02 -0.03 -0.01 0.03 -0.04 -0.02 0.02 0.05 0.01 16 1 0.09 0.04 -0.01 0.14 0.05 -0.01 -0.07 -0.04 0.01 17 1 0.09 0.03 0.01 0.15 0.05 0.01 -0.07 -0.04 -0.01 18 1 0.08 0.14 -0.04 0.26 0.11 -0.03 -0.39 -0.22 -0.00 19 1 0.18 -0.09 -0.04 0.31 0.04 -0.00 -0.36 -0.26 -0.01 20 8 0.06 -0.25 -0.03 0.02 -0.05 0.05 0.02 -0.09 0.01 21 6 -0.17 0.31 -0.07 -0.03 -0.00 -0.13 -0.04 0.04 -0.06 22 6 0.10 -0.14 0.10 -0.13 0.30 0.11 -0.02 0.09 0.06 23 8 -0.03 0.06 -0.06 0.15 -0.22 0.00 0.05 -0.10 0.01 24 1 0.08 -0.00 -0.12 -0.07 0.12 0.29 0.01 0.00 0.10 25 1 0.24 -0.03 0.25 -0.26 0.25 0.01 -0.05 0.07 0.04 26 1 0.08 0.49 0.10 -0.13 -0.07 -0.21 -0.02 0.05 -0.05 27 1 0.05 -0.01 -0.32 -0.10 0.07 -0.02 -0.01 -0.03 -0.07 28 1 0.11 -0.13 0.05 0.05 -0.06 0.01 0.23 0.21 0.00 29 1 -0.05 0.11 0.05 -0.08 0.01 -0.00 0.18 0.27 0.01 37 38 39 A A A Frequencies -- 1120.0669 1132.1449 1147.8926 Red. masses -- 1.9515 2.1891 2.1914 Frc consts -- 1.4425 1.6532 1.7013 IR Inten -- 28.5195 29.8533 131.4771 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.12 0.01 -0.01 -0.01 0.03 0.08 -0.02 2 6 -0.00 -0.03 -0.10 0.01 -0.00 0.01 0.01 -0.06 0.01 3 6 0.03 0.05 0.16 0.03 0.04 -0.02 0.10 0.16 -0.04 4 6 -0.01 -0.02 -0.11 -0.01 -0.01 0.01 -0.04 -0.04 0.02 5 1 -0.03 -0.01 0.22 -0.03 -0.04 -0.02 -0.07 -0.10 -0.02 6 1 0.20 0.31 0.07 -0.03 -0.04 -0.01 -0.11 -0.10 -0.01 7 1 -0.23 -0.32 0.12 0.00 0.01 -0.01 -0.07 -0.03 -0.01 8 6 0.00 0.00 -0.11 -0.02 0.00 0.01 0.05 0.02 0.03 9 8 0.00 -0.00 0.02 0.00 0.05 -0.00 0.00 -0.02 -0.00 10 8 -0.01 -0.01 0.01 0.01 -0.10 -0.00 -0.05 -0.00 -0.00 11 6 0.01 0.01 0.00 -0.02 0.22 0.00 0.02 -0.03 -0.00 12 6 0.00 -0.01 -0.00 0.08 -0.18 -0.00 -0.01 0.02 0.00 13 1 0.01 0.03 0.01 0.21 0.42 0.00 -0.02 -0.04 -0.00 14 1 -0.03 -0.03 -0.00 -0.47 -0.24 -0.07 0.05 0.02 0.01 15 1 -0.03 -0.01 0.01 -0.47 -0.24 0.07 0.05 0.01 -0.01 16 1 -0.01 0.02 -0.00 0.00 0.22 0.01 -0.03 -0.03 -0.01 17 1 0.01 0.01 -0.00 0.00 0.22 -0.01 -0.03 -0.02 0.01 18 1 -0.32 0.21 -0.06 0.04 -0.03 0.01 -0.03 0.02 0.02 19 1 0.31 -0.16 -0.07 -0.04 0.01 0.01 -0.22 0.08 0.01 20 8 -0.01 0.03 -0.02 0.00 -0.02 0.00 0.03 -0.02 -0.01 21 6 -0.00 -0.03 0.00 -0.01 0.00 -0.01 -0.13 -0.04 0.01 22 6 0.00 0.03 -0.01 0.00 0.01 0.01 0.11 0.08 -0.01 23 8 0.01 -0.04 -0.02 -0.00 -0.01 0.01 -0.03 -0.05 0.04 24 1 0.01 -0.04 0.05 0.01 -0.01 0.01 0.19 -0.29 0.20 25 1 -0.11 0.13 0.08 0.00 -0.01 -0.01 -0.30 0.05 -0.17 26 1 0.07 -0.10 0.12 -0.01 0.02 -0.02 0.11 0.36 0.04 27 1 0.01 -0.05 0.03 0.00 -0.01 -0.01 0.13 -0.41 -0.16 28 1 -0.22 -0.28 0.08 -0.03 0.02 -0.01 -0.17 -0.02 -0.04 29 1 0.09 0.22 0.09 -0.07 -0.03 -0.00 -0.32 -0.11 0.01 40 41 42 A A A Frequencies -- 1149.8238 1174.3349 1191.5261 Red. masses -- 2.2640 1.5330 3.5299 Frc consts -- 1.7636 1.2456 2.9527 IR Inten -- 148.7660 5.9710 421.7987 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.01 0.00 0.00 -0.00 0.04 -0.01 0.01 2 6 -0.01 -0.05 0.01 0.00 0.00 0.00 0.01 0.07 0.01 3 6 0.15 0.15 -0.01 0.00 -0.00 -0.00 -0.11 -0.11 -0.00 4 6 -0.07 -0.03 0.01 -0.00 0.00 0.00 0.04 0.02 0.00 5 1 -0.17 -0.23 0.01 -0.00 -0.00 -0.00 0.08 0.11 -0.02 6 1 -0.02 -0.09 -0.03 -0.00 -0.01 -0.00 0.03 0.04 0.01 7 1 -0.01 -0.06 0.04 0.00 0.01 -0.00 0.05 0.07 -0.03 8 6 0.05 0.01 0.01 0.00 0.00 0.01 0.33 0.13 -0.01 9 8 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.00 10 8 -0.04 -0.00 -0.00 -0.00 -0.00 -0.05 -0.18 -0.11 0.00 11 6 0.02 -0.02 -0.00 0.00 -0.00 0.17 0.06 0.01 -0.00 12 6 -0.01 0.01 0.00 -0.00 0.00 -0.12 0.01 -0.00 0.00 13 1 -0.02 -0.03 -0.00 0.00 -0.00 0.25 0.02 0.04 -0.00 14 1 0.04 0.02 0.01 -0.13 -0.36 0.10 -0.02 -0.02 0.01 15 1 0.04 0.01 -0.01 0.14 0.35 0.11 -0.02 -0.04 -0.01 16 1 -0.03 -0.02 -0.00 -0.39 0.35 -0.13 -0.21 -0.03 -0.01 17 1 -0.03 -0.02 0.00 0.38 -0.34 -0.15 -0.23 -0.02 0.02 18 1 -0.06 0.04 0.01 -0.02 -0.00 -0.00 -0.63 -0.08 -0.01 19 1 -0.16 0.06 0.00 0.01 0.00 -0.00 -0.47 -0.09 0.01 20 8 -0.03 -0.07 0.02 0.00 -0.00 0.00 0.01 0.01 -0.00 21 6 0.10 0.07 -0.06 -0.00 0.00 0.00 0.01 0.01 0.01 22 6 -0.11 -0.05 0.05 0.00 -0.00 0.00 -0.01 -0.00 -0.00 23 8 0.03 -0.03 -0.01 -0.00 0.00 0.00 0.02 0.01 -0.01 24 1 -0.18 0.29 -0.15 -0.00 0.00 0.00 -0.02 0.04 -0.01 25 1 0.34 -0.08 0.15 0.00 -0.01 -0.00 0.01 -0.01 0.00 26 1 -0.14 -0.32 -0.11 -0.00 0.01 -0.00 -0.01 0.01 -0.01 27 1 -0.12 0.37 0.13 0.00 -0.00 -0.00 -0.01 0.04 0.01 28 1 -0.25 -0.03 -0.03 -0.01 0.01 -0.00 -0.12 0.03 0.02 29 1 -0.32 -0.07 0.02 0.00 -0.01 -0.00 0.02 0.04 -0.02 43 44 45 A A A Frequencies -- 1211.7197 1232.0595 1243.4256 Red. masses -- 1.2486 1.3000 1.6125 Frc consts -- 1.0801 1.1627 1.4689 IR Inten -- 18.6538 35.4292 119.7178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 -0.00 0.00 -0.00 0.00 0.01 -0.00 2 6 0.00 0.00 0.06 0.01 -0.02 -0.04 0.04 -0.04 0.04 3 6 0.03 -0.00 -0.08 -0.06 0.05 0.05 -0.12 0.12 -0.06 4 6 -0.01 0.00 0.04 0.02 -0.02 -0.02 0.05 -0.04 0.02 5 1 -0.03 -0.05 -0.09 0.06 0.09 0.05 0.13 0.16 -0.05 6 1 -0.03 -0.10 -0.03 -0.05 0.06 0.04 -0.18 -0.01 0.05 7 1 0.05 0.08 -0.03 -0.09 -0.04 -0.01 -0.14 0.05 -0.08 8 6 -0.01 -0.01 -0.07 0.00 0.00 0.02 -0.01 -0.00 -0.02 9 8 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 8 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 18 1 -0.43 -0.02 0.00 0.19 0.03 -0.00 -0.21 -0.03 0.01 19 1 0.46 0.03 -0.01 -0.20 -0.03 -0.00 0.19 0.04 -0.00 20 8 0.02 -0.01 -0.00 0.03 0.01 -0.03 0.01 -0.04 -0.00 21 6 -0.02 -0.01 0.02 -0.00 -0.00 0.04 0.06 0.04 0.01 22 6 -0.02 -0.01 0.02 -0.08 -0.03 -0.00 -0.01 -0.01 -0.03 23 8 0.00 0.02 -0.00 0.04 -0.01 -0.01 -0.01 -0.04 0.04 24 1 -0.07 0.19 0.09 -0.15 0.26 0.04 0.10 -0.40 -0.38 25 1 0.13 -0.23 -0.20 0.13 -0.06 0.03 -0.16 0.40 0.40 26 1 -0.08 0.23 -0.21 -0.17 0.39 -0.41 -0.10 0.03 -0.18 27 1 0.08 -0.16 0.08 0.24 -0.37 0.41 -0.01 0.13 0.07 28 1 -0.38 0.05 -0.01 0.17 -0.05 0.01 -0.01 0.04 -0.03 29 1 0.31 -0.05 -0.02 -0.06 0.04 0.02 0.19 -0.07 -0.01 46 47 48 A A A Frequencies -- 1266.8653 1296.0644 1320.2202 Red. masses -- 1.7936 1.1041 1.1323 Frc consts -- 1.6961 1.0927 1.1628 IR Inten -- 60.4560 1.5160 14.5163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.05 2 6 0.03 -0.05 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.05 3 6 -0.15 0.15 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.04 4 6 0.06 -0.05 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 5 1 0.15 0.19 0.00 0.00 0.00 0.00 -0.01 -0.00 0.07 6 1 -0.20 0.04 0.08 0.00 0.00 0.00 -0.00 0.02 0.00 7 1 -0.20 0.01 -0.08 0.00 -0.00 0.00 0.02 -0.04 0.02 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.03 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 8 -0.01 0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.01 0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.08 -0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 0.00 -0.00 0.11 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 -0.09 -0.22 0.05 0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 0.09 0.22 0.05 -0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 0.63 0.20 0.00 -0.03 -0.01 0.00 17 1 0.00 -0.00 0.00 -0.63 -0.20 -0.00 -0.03 -0.01 0.00 18 1 -0.02 -0.00 0.01 0.00 -0.00 0.00 -0.31 -0.14 0.02 19 1 0.00 0.01 -0.00 -0.01 0.00 0.00 0.45 0.17 0.02 20 8 0.00 -0.01 0.03 0.00 0.00 -0.00 -0.00 0.01 -0.00 21 6 -0.03 -0.03 -0.05 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 22 6 0.03 0.00 0.07 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 23 8 0.03 -0.00 -0.04 0.00 -0.00 -0.00 0.01 -0.00 -0.00 24 1 -0.04 0.25 0.31 -0.00 0.00 0.00 -0.03 0.09 0.10 25 1 0.21 -0.39 -0.32 0.00 -0.00 -0.00 -0.01 0.06 0.08 26 1 0.11 -0.29 0.27 0.00 -0.00 0.00 0.04 -0.04 0.08 27 1 -0.12 0.09 -0.27 0.00 -0.00 0.00 0.05 -0.09 0.11 28 1 0.18 -0.01 -0.01 0.00 0.00 -0.00 0.57 0.20 -0.03 29 1 0.15 -0.02 0.01 -0.00 -0.00 -0.00 -0.42 -0.18 -0.03 49 50 51 A A A Frequencies -- 1329.4775 1374.9586 1383.0310 Red. masses -- 1.7448 1.3216 1.3170 Frc consts -- 1.8170 1.4721 1.4842 IR Inten -- 239.6053 7.1216 3.3467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 0.01 -0.01 -0.00 0.01 0.02 0.00 0.00 2 6 -0.11 -0.03 -0.01 0.01 -0.00 0.00 -0.02 0.00 0.00 3 6 0.08 0.06 -0.02 -0.00 0.01 -0.07 0.00 -0.01 -0.02 4 6 -0.01 -0.01 0.00 0.00 -0.00 0.02 0.01 0.01 0.00 5 1 -0.03 -0.05 -0.02 0.00 -0.01 -0.11 -0.02 -0.06 -0.02 6 1 -0.03 -0.06 -0.02 0.01 -0.04 -0.01 -0.04 -0.04 -0.02 7 1 -0.04 -0.04 0.02 -0.04 0.05 -0.03 -0.05 -0.02 0.02 8 6 0.13 0.05 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 9 8 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 8 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 12 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 13 1 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 14 1 0.00 -0.02 0.02 -0.00 -0.00 0.00 0.01 0.02 -0.01 15 1 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.02 0.01 16 1 -0.19 -0.04 0.00 -0.01 -0.00 0.00 0.06 0.02 -0.00 17 1 -0.20 -0.04 -0.00 -0.01 -0.00 -0.00 0.06 0.02 0.00 18 1 0.52 0.13 -0.04 0.08 0.03 -0.00 -0.06 -0.01 0.00 19 1 0.33 0.05 0.03 -0.04 -0.03 -0.00 -0.07 -0.02 -0.00 20 8 -0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.03 0.02 21 6 0.00 -0.00 -0.00 -0.04 0.04 -0.06 -0.02 0.02 -0.12 22 6 -0.00 0.01 0.01 0.01 -0.07 -0.10 -0.01 0.02 0.09 23 8 -0.01 -0.00 0.00 0.01 -0.01 0.03 -0.02 0.01 -0.01 24 1 0.02 -0.07 -0.07 -0.11 0.34 0.46 0.09 -0.31 -0.38 25 1 0.00 -0.02 -0.03 -0.05 0.35 0.39 0.09 -0.17 -0.10 26 1 -0.02 0.01 -0.03 0.18 -0.16 0.34 0.16 -0.24 0.26 27 1 0.01 -0.01 0.00 0.10 -0.16 0.26 0.22 -0.34 0.56 28 1 0.30 0.00 0.01 -0.17 -0.02 -0.00 0.01 -0.01 0.01 29 1 0.57 0.10 -0.01 0.16 0.02 -0.00 0.07 -0.00 -0.01 52 53 54 A A A Frequencies -- 1394.9663 1404.4571 1411.0470 Red. masses -- 1.3400 1.3029 1.5038 Frc consts -- 1.5363 1.5141 1.7641 IR Inten -- 2.2580 19.2954 31.5407 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 0.02 0.00 0.00 -0.12 -0.00 0.00 2 6 -0.08 -0.00 0.00 -0.03 -0.00 0.00 0.12 0.00 -0.00 3 6 0.04 0.02 -0.00 0.03 0.02 -0.01 -0.04 -0.01 0.00 4 6 -0.01 -0.01 0.00 -0.10 -0.11 0.01 -0.02 -0.02 0.00 5 1 0.01 0.03 -0.01 0.17 0.48 -0.06 0.04 0.10 -0.01 6 1 0.03 -0.00 0.00 0.42 0.34 0.20 0.09 0.11 0.07 7 1 0.02 -0.00 0.00 0.41 0.31 -0.25 0.09 0.10 -0.08 8 6 0.04 0.00 -0.00 -0.02 -0.00 0.00 0.05 0.01 0.00 9 8 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 10 8 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 11 6 -0.09 -0.06 -0.00 0.01 0.01 0.00 -0.00 0.01 0.00 12 6 -0.01 -0.07 -0.00 0.01 0.01 0.00 -0.06 -0.08 -0.00 13 1 0.10 0.32 0.00 -0.02 -0.07 -0.00 0.08 0.42 0.01 14 1 0.13 0.19 -0.13 -0.04 -0.04 0.02 0.28 0.20 -0.10 15 1 0.13 0.19 0.14 -0.04 -0.04 -0.03 0.28 0.20 0.11 16 1 0.48 0.19 -0.05 -0.05 -0.02 0.01 0.02 0.03 -0.01 17 1 0.49 0.19 0.05 -0.05 -0.02 -0.01 0.02 0.03 0.01 18 1 -0.12 0.02 -0.03 -0.06 0.00 -0.01 0.31 0.02 0.02 19 1 -0.12 0.01 0.03 -0.06 -0.00 0.01 0.31 0.02 -0.03 20 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 22 6 0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 0.00 0.01 23 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 1 -0.01 0.04 0.06 0.01 -0.01 -0.05 0.01 -0.02 -0.06 25 1 -0.01 0.03 0.03 -0.02 -0.02 -0.02 -0.00 -0.03 -0.02 26 1 -0.02 0.03 -0.03 0.02 -0.02 0.02 0.01 -0.03 0.03 27 1 -0.02 0.03 -0.06 0.02 -0.03 0.05 0.01 -0.02 0.05 28 1 0.24 0.01 0.02 0.06 -0.01 0.01 -0.34 0.01 -0.06 29 1 0.25 0.01 -0.03 0.08 -0.01 -0.01 -0.36 0.01 0.07 55 56 57 A A A Frequencies -- 1420.2841 1456.0417 1474.3249 Red. masses -- 1.5071 1.0853 1.0856 Frc consts -- 1.7911 1.3556 1.3902 IR Inten -- 1.8505 24.1061 18.7127 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.00 -0.00 -0.07 -0.00 0.02 -0.03 0.00 2 6 -0.06 0.00 0.00 0.02 0.03 0.00 0.01 -0.07 0.00 3 6 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.01 4 6 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 5 1 -0.01 -0.03 0.00 -0.01 -0.04 0.00 0.08 0.22 0.07 6 1 -0.02 -0.04 -0.03 -0.02 0.04 0.02 0.07 -0.23 -0.15 7 1 -0.02 -0.04 0.03 -0.02 0.03 -0.03 0.19 -0.21 0.21 8 6 -0.08 -0.02 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 9 8 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 10 8 0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.09 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.05 0.42 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 14 1 0.36 0.15 -0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 15 1 0.36 0.14 0.05 0.01 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.36 -0.15 0.06 -0.01 -0.00 0.00 -0.00 -0.01 0.01 17 1 -0.36 -0.15 -0.06 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 18 1 -0.19 -0.04 0.00 -0.08 0.50 -0.41 -0.05 0.19 -0.16 19 1 -0.19 -0.04 -0.00 -0.06 0.50 0.42 -0.05 0.18 0.16 20 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 23 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 0.01 0.02 0.00 -0.01 0.00 -0.00 0.02 -0.01 25 1 0.00 0.01 0.01 0.01 -0.00 0.00 -0.02 -0.00 -0.00 26 1 -0.00 0.01 -0.01 0.02 0.02 0.00 0.01 -0.00 0.01 27 1 -0.00 0.01 -0.02 -0.01 0.02 0.02 -0.00 -0.00 0.02 28 1 0.18 -0.01 0.04 -0.02 -0.21 0.16 -0.05 0.42 -0.35 29 1 0.18 -0.01 -0.04 -0.03 -0.21 -0.16 -0.01 0.42 0.35 58 59 60 A A A Frequencies -- 1476.9844 1478.6601 1482.7152 Red. masses -- 1.0382 1.0512 1.0704 Frc consts -- 1.3344 1.3542 1.3865 IR Inten -- 10.3486 6.2937 7.7348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.03 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.04 -0.02 -0.01 5 1 0.00 -0.00 -0.00 0.00 0.09 0.68 -0.13 -0.36 0.13 6 1 0.00 -0.00 -0.00 -0.46 0.01 0.02 -0.29 0.42 0.28 7 1 -0.00 0.00 -0.00 0.51 -0.06 0.09 -0.15 0.35 -0.34 8 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.01 0.70 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.49 0.05 0.05 0.00 0.00 0.00 0.00 0.00 -0.00 15 1 -0.49 -0.05 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 17 1 -0.00 0.04 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 18 1 0.00 -0.00 0.00 0.02 -0.02 0.03 -0.03 0.06 -0.05 19 1 -0.00 0.00 0.00 -0.00 -0.04 -0.03 -0.03 0.05 0.05 20 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 23 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 0.00 -0.03 0.06 0.01 -0.05 0.04 25 1 -0.00 -0.00 -0.00 0.05 0.02 0.03 0.06 0.01 0.01 26 1 -0.00 -0.00 -0.00 0.02 0.00 0.02 0.02 0.04 0.00 27 1 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.02 0.03 0.02 28 1 0.00 0.00 -0.00 -0.05 -0.10 0.07 -0.00 0.26 -0.20 29 1 -0.00 0.00 0.00 0.06 -0.09 -0.08 0.01 0.25 0.20 61 62 63 A A A Frequencies -- 1485.1558 1510.6055 1512.9419 Red. masses -- 1.0509 1.0873 1.0883 Frc consts -- 1.3657 1.4618 1.4677 IR Inten -- 3.4266 13.3099 5.7313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.06 -0.07 6 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.04 -0.03 7 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.03 8 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 9 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 11 6 0.02 0.04 0.00 0.04 -0.06 -0.00 -0.00 0.00 0.00 12 6 0.02 -0.04 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 13 1 -0.05 -0.28 -0.00 -0.03 -0.16 -0.00 0.00 0.00 0.00 14 1 -0.22 0.41 -0.34 -0.10 0.24 -0.19 0.00 -0.00 0.00 15 1 -0.21 0.40 0.35 -0.10 0.23 0.20 0.00 -0.00 -0.00 16 1 0.04 -0.28 0.20 -0.27 0.42 -0.36 0.01 -0.01 0.01 17 1 0.04 -0.27 -0.21 -0.26 0.41 0.38 0.01 -0.01 -0.01 18 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.02 0.01 19 1 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 20 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.04 23 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 24 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.08 -0.49 0.39 25 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.61 -0.03 0.10 26 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.17 0.25 0.03 27 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.16 0.20 0.17 28 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 29 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.00 64 65 66 A A A Frequencies -- 1519.4630 1731.7882 3018.3993 Red. masses -- 1.0992 11.2422 1.0710 Frc consts -- 1.4952 19.8650 5.7490 IR Inten -- 0.6058 483.3531 59.2428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.04 -0.04 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.01 0.00 0.00 -0.01 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 1 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.06 0.03 -0.00 6 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.04 7 1 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.01 -0.03 -0.04 8 6 0.00 -0.00 0.00 -0.25 0.73 0.01 0.00 -0.00 -0.00 9 8 -0.00 0.00 -0.00 0.12 -0.47 -0.01 -0.00 0.00 0.00 10 8 -0.00 -0.00 -0.00 0.02 -0.04 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 0.03 0.07 0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 16 1 0.00 -0.00 0.00 0.13 0.02 0.06 0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 0.13 0.02 -0.06 0.00 -0.00 0.00 18 1 0.01 -0.02 0.02 0.16 -0.14 0.10 -0.00 0.00 0.01 19 1 0.01 -0.02 -0.02 0.15 -0.14 -0.10 -0.00 0.00 -0.01 20 8 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.01 -0.06 -0.04 0.00 -0.00 0.00 0.03 0.03 0.01 22 6 0.03 -0.02 0.03 0.00 -0.00 -0.00 -0.06 -0.01 -0.01 23 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.04 0.24 -0.19 0.00 0.00 0.00 0.78 0.20 0.02 25 1 -0.30 -0.01 -0.07 -0.00 0.00 0.00 -0.05 -0.13 0.10 26 1 0.39 0.48 0.11 0.00 0.00 -0.00 0.08 -0.03 -0.06 27 1 -0.33 0.41 0.36 -0.00 -0.00 -0.00 -0.45 -0.32 -0.01 28 1 0.02 -0.01 0.01 -0.01 0.00 0.02 -0.00 -0.00 -0.00 29 1 0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.00 67 68 69 A A A Frequencies -- 3025.5670 3035.7295 3038.9195 Red. masses -- 1.0636 1.0349 1.0362 Frc consts -- 5.7362 5.6192 5.6380 IR Inten -- 90.4266 22.9590 15.8373 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 -0.02 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.04 -0.00 5 1 -0.04 0.02 -0.00 0.00 -0.00 0.00 -0.48 0.22 -0.02 6 1 0.00 -0.01 0.03 -0.00 0.00 -0.00 0.06 -0.27 0.48 7 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.07 -0.37 -0.45 8 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.03 -0.04 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 0.00 0.54 -0.15 -0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.11 0.31 0.48 -0.00 0.00 0.00 15 1 0.00 -0.00 0.00 -0.11 0.32 -0.47 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 18 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.05 19 1 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.03 0.04 20 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.03 -0.04 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 0.50 0.13 0.01 -0.00 -0.00 -0.00 -0.09 -0.02 -0.00 25 1 -0.05 -0.15 0.12 0.00 -0.00 0.00 0.01 0.02 -0.02 26 1 -0.23 0.11 0.18 0.00 -0.00 -0.00 0.01 -0.01 -0.01 27 1 0.63 0.44 0.01 0.00 0.00 0.00 0.01 0.01 -0.00 28 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.09 0.14 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.09 -0.12 70 71 72 A A A Frequencies -- 3048.6115 3055.2548 3056.4114 Red. masses -- 1.0592 1.0581 1.0584 Frc consts -- 5.7999 5.8193 5.8255 IR Inten -- 3.9055 16.5158 53.8706 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.00 -0.00 0.03 0.00 0.00 -0.03 -0.00 2 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.01 -0.04 -0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.11 0.05 -0.01 -0.06 0.03 -0.00 0.06 -0.03 0.00 6 1 0.01 -0.06 0.10 0.01 -0.02 0.04 -0.01 0.02 -0.04 7 1 0.01 -0.07 -0.09 0.01 -0.03 -0.04 -0.01 0.03 0.03 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.01 -0.05 -0.00 0.01 -0.04 -0.00 12 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 13 1 -0.00 0.00 0.00 0.08 -0.02 -0.00 0.07 -0.02 -0.00 14 1 -0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.03 15 1 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 -0.02 0.03 16 1 0.00 -0.02 -0.03 -0.08 0.27 0.43 -0.07 0.25 0.40 17 1 0.01 -0.02 0.03 -0.08 0.28 -0.42 -0.07 0.26 -0.39 18 1 -0.05 0.33 0.47 0.02 -0.17 -0.24 -0.03 0.21 0.30 19 1 -0.05 0.30 -0.41 0.02 -0.16 0.22 -0.03 0.19 -0.26 20 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 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 -0.01 0.00 0.01 27 1 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 0.04 -0.25 -0.36 0.03 -0.22 -0.32 -0.03 0.22 0.32 29 1 0.04 -0.23 0.33 0.04 -0.21 0.30 -0.04 0.22 -0.30 73 74 75 A A A Frequencies -- 3076.9805 3089.3147 3094.8193 Red. masses -- 1.1005 1.1060 1.0993 Frc consts -- 6.1386 6.2190 6.2033 IR Inten -- 0.7929 0.0884 36.4922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.02 2 6 0.00 -0.00 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.03 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 6 1 0.01 -0.03 0.05 -0.00 0.00 -0.00 -0.01 0.04 -0.07 7 1 -0.01 0.03 0.04 0.00 -0.00 -0.00 0.01 -0.05 -0.06 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.07 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.00 0.00 0.00 13 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 0.09 -0.26 -0.39 0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 -0.09 0.28 -0.39 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 -0.08 0.28 0.42 -0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 0.08 -0.30 0.41 -0.00 0.00 -0.00 18 1 -0.05 0.31 0.41 0.00 -0.00 -0.00 -0.01 0.11 0.14 19 1 0.06 -0.36 0.46 -0.00 0.00 -0.00 0.02 -0.11 0.14 20 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.01 0.04 22 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 23 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.01 0.00 25 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.14 0.12 26 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.60 -0.32 -0.51 27 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.20 0.15 0.01 28 1 0.04 -0.25 -0.33 -0.00 0.00 0.00 -0.02 0.13 0.17 29 1 -0.05 0.27 -0.36 0.00 -0.00 0.00 0.02 -0.14 0.18 76 77 78 A A A Frequencies -- 3095.4072 3101.5972 3109.0968 Red. masses -- 1.1024 1.1010 1.1026 Frc consts -- 6.2235 6.2402 6.2795 IR Inten -- 26.1896 35.3957 41.4351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.01 2 6 -0.00 0.00 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.02 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.09 5 1 -0.01 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.02 6 1 -0.02 0.08 -0.14 -0.00 0.00 -0.00 0.07 -0.36 0.60 7 1 0.02 -0.10 -0.11 0.00 -0.00 -0.00 -0.08 0.43 0.49 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 0.00 -0.08 0.05 0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 0.79 -0.20 -0.01 0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.06 -0.20 -0.33 0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 0.06 -0.21 0.32 -0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 0.01 -0.05 -0.08 0.00 -0.00 -0.00 17 1 0.00 0.00 -0.00 0.01 -0.05 0.08 -0.00 0.00 -0.00 18 1 -0.03 0.22 0.29 0.00 -0.00 -0.00 -0.00 0.04 0.05 19 1 0.04 -0.25 0.33 0.00 -0.00 0.00 0.01 -0.04 0.06 20 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.03 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 23 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 25 1 0.02 0.06 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 -0.28 0.15 0.23 -0.00 0.00 0.00 0.01 -0.00 -0.01 27 1 -0.10 -0.07 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.04 0.27 0.37 0.00 -0.00 -0.00 -0.02 0.10 0.14 29 1 0.05 -0.30 0.39 0.00 -0.00 0.00 0.02 -0.11 0.14 79 80 81 A A A Frequencies -- 3111.5243 3112.5707 3115.3527 Red. masses -- 1.1028 1.1074 1.0992 Frc consts -- 6.2904 6.3213 6.2858 IR Inten -- 40.6565 65.8092 34.2591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.07 0.06 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 5 1 0.74 -0.33 0.03 0.00 -0.00 -0.00 0.15 -0.07 0.01 6 1 0.02 -0.17 0.31 0.00 -0.00 0.00 0.00 -0.03 0.06 7 1 0.04 -0.25 -0.32 -0.00 0.00 0.00 0.01 -0.05 -0.06 8 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.07 0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.09 0.28 0.42 0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 0.10 -0.30 0.41 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 -0.07 0.27 0.39 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 0.07 -0.28 0.39 -0.00 0.00 -0.00 18 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 20 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.01 22 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.03 -0.06 0.05 23 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.24 0.05 0.02 25 1 -0.04 -0.14 0.12 0.00 0.00 -0.00 0.18 0.69 -0.59 26 1 -0.03 0.02 0.02 0.00 -0.00 -0.00 0.11 -0.06 -0.09 27 1 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.09 0.07 0.01 28 1 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 1 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 358.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 188.10486 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1053.170680 5479.413847 6054.361694 X 0.999918 0.012772 0.000200 Y -0.012771 0.999915 -0.002614 Z -0.000233 0.002612 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08224 0.01581 0.01431 Rotational constants (GHZ): 1.71363 0.32937 0.29809 Zero-point vibrational energy 647726.6 (Joules/Mol) 154.81038 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.06 67.30 82.96 103.18 132.31 (Kelvin) 156.06 206.31 258.66 314.16 322.35 339.64 375.62 440.53 481.14 542.60 575.18 670.69 804.22 850.05 917.99 947.45 1056.09 1104.46 1139.43 1174.81 1232.59 1254.13 1295.73 1350.36 1366.50 1373.34 1457.62 1473.61 1497.22 1502.10 1556.24 1611.53 1628.90 1651.56 1654.34 1689.61 1714.34 1743.39 1772.66 1789.01 1822.74 1864.75 1899.50 1912.82 1978.26 1989.87 2007.05 2020.70 2030.18 2043.47 2094.92 2121.22 2125.05 2127.46 2133.30 2136.81 2173.42 2176.79 2186.17 2491.66 4342.80 4353.12 4367.74 4372.33 4386.27 4395.83 4397.49 4427.09 4444.83 4452.75 4453.60 4462.51 4473.30 4476.79 4478.30 4482.30 Zero-point correction= 0.246706 (Hartree/Particle) Thermal correction to Energy= 0.266428 Thermal correction to Enthalpy= 0.267562 Thermal correction to Gibbs Free Energy= 0.191143 Sum of electronic and zero-point Energies= -653.466921 Sum of electronic and thermal Energies= -653.447200 Sum of electronic and thermal Enthalpies= -653.446066 Sum of electronic and thermal Free Energies= -653.522485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.186 60.843 133.949 Electronic 0.000 0.000 0.000 Translational 1.067 2.981 42.510 Rotational 1.067 2.981 32.470 Vibrational 165.052 54.881 58.969 Vibration 1 0.712 1.986 7.194 Vibration 2 0.714 1.981 5.311 Vibration 3 0.715 1.978 4.897 Vibration 4 0.716 1.974 4.466 Vibration 5 0.719 1.965 3.977 Vibration 6 0.723 1.956 3.653 Vibration 7 0.731 1.933 3.110 Vibration 8 0.742 1.903 2.676 Vibration 9 0.756 1.864 2.309 Vibration 10 0.759 1.858 2.261 Vibration 11 0.764 1.845 2.165 Vibration 12 0.776 1.815 1.980 Vibration 13 0.799 1.754 1.696 Vibration 14 0.815 1.713 1.543 Vibration 15 0.843 1.647 1.341 Vibration 16 0.858 1.610 1.246 Vibration 17 0.908 1.495 1.007 Vibration 18 0.988 1.327 0.750 Vibration 19 1.018 1.268 0.678 Vibration 20 1.064 1.181 0.584 Vibration 21 1.085 1.143 0.547 Vibration 22 1.165 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.600890D-73 -73.221205 -168.598056 Total V=0 0.192612D+22 21.284682 49.009792 Vib (Bot) 0.134726D-87 -87.870548 -202.329415 Vib (Bot) 1 0.137320D+02 1.137734 2.619729 Vib (Bot) 2 0.531126D+01 0.725197 1.669828 Vib (Bot) 3 0.430571D+01 0.634045 1.459942 Vib (Bot) 4 0.345755D+01 0.538768 1.240559 Vib (Bot) 5 0.269045D+01 0.429824 0.989707 Vib (Bot) 6 0.227591D+01 0.357155 0.822380 Vib (Bot) 7 0.171144D+01 0.233363 0.537337 Vib (Bot) 8 0.135443D+01 0.131755 0.303378 Vib (Bot) 9 0.110380D+01 0.042891 0.098761 Vib (Bot) 10 0.107394D+01 0.030980 0.071333 Vib (Bot) 11 0.101553D+01 0.006694 0.015413 Vib (Bot) 12 0.910737D+00 -0.040607 -0.093501 Vib (Bot) 13 0.763556D+00 -0.117159 -0.269769 Vib (Bot) 14 0.690885D+00 -0.160594 -0.369782 Vib (Bot) 15 0.600627D+00 -0.221395 -0.509782 Vib (Bot) 16 0.560187D+00 -0.251667 -0.579485 Vib (Bot) 17 0.463035D+00 -0.334387 -0.769954 Vib (Bot) 18 0.363707D+00 -0.439248 -1.011406 Vib (Bot) 19 0.336372D+00 -0.473180 -1.089537 Vib (Bot) 20 0.300593D+00 -0.522021 -1.201997 Vib (Bot) 21 0.286587D+00 -0.542744 -1.249714 Vib (Bot) 22 0.241417D+00 -0.617232 -1.421229 Vib (V=0) 0.431856D+07 6.635339 15.278433 Vib (V=0) 1 0.142411D+02 1.153544 2.656132 Vib (V=0) 2 0.583474D+01 0.766021 1.763830 Vib (V=0) 3 0.483464D+01 0.684365 1.575808 Vib (V=0) 4 0.399351D+01 0.601355 1.384671 Vib (V=0) 5 0.323651D+01 0.510077 1.174496 Vib (V=0) 6 0.283018D+01 0.451815 1.040342 Vib (V=0) 7 0.228299D+01 0.358503 0.825484 Vib (V=0) 8 0.194377D+01 0.288645 0.664629 Vib (V=0) 9 0.171177D+01 0.233445 0.537526 Vib (V=0) 10 0.168463D+01 0.226504 0.521545 Vib (V=0) 11 0.163195D+01 0.212706 0.489774 Vib (V=0) 12 0.153896D+01 0.187228 0.431108 Vib (V=0) 13 0.141270D+01 0.150049 0.345501 Vib (V=0) 14 0.135283D+01 0.131244 0.302200 Vib (V=0) 15 0.128151D+01 0.107721 0.248036 Vib (V=0) 16 0.125087D+01 0.097213 0.223841 Vib (V=0) 17 0.118147D+01 0.072423 0.166759 Vib (V=0) 18 0.111829D+01 0.048555 0.111801 Vib (V=0) 19 0.110262D+01 0.042424 0.097686 Vib (V=0) 20 0.108340D+01 0.034789 0.080105 Vib (V=0) 21 0.107631D+01 0.031937 0.073538 Vib (V=0) 22 0.105523D+01 0.023348 0.053760 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.160204D+09 8.204674 18.891961 Rotational 0.278400D+07 6.444669 14.839398 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012033 0.000003990 -0.000005780 2 6 -0.000003847 0.000000402 -0.000014456 3 6 -0.000000480 0.000008188 0.000010821 4 6 0.000014413 0.000004797 -0.000009335 5 1 0.000001320 -0.000000513 -0.000006600 6 1 -0.000001527 0.000001649 0.000000033 7 1 -0.000002293 0.000005680 0.000003845 8 6 0.000020813 0.000000318 0.000078635 9 8 -0.000008594 0.000000055 -0.000010173 10 8 -0.000039037 0.000003802 -0.000072083 11 6 0.000041353 -0.000003277 0.000057602 12 6 0.000005646 -0.000002292 -0.000016106 13 1 -0.000007589 -0.000001717 0.000004812 14 1 -0.000004703 -0.000003236 0.000000416 15 1 -0.000006519 -0.000002799 0.000002407 16 1 -0.000003486 -0.000002197 -0.000003207 17 1 -0.000001366 0.000005025 -0.000005841 18 1 -0.000003268 -0.000001707 -0.000002868 19 1 -0.000003186 -0.000003689 0.000001346 20 8 -0.000004321 0.000015033 -0.000000880 21 6 0.000009507 -0.000003220 -0.000028615 22 6 0.000024399 -0.000000345 0.000009763 23 8 -0.000006664 -0.000022940 0.000008203 24 1 -0.000006272 -0.000001542 -0.000005200 25 1 -0.000009063 0.000000168 -0.000007275 26 1 0.000000558 -0.000005365 0.000004050 27 1 -0.000002161 -0.000001080 0.000004916 28 1 0.000002763 0.000000939 0.000000989 29 1 0.000005637 0.000005874 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078635 RMS 0.000016275 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049414 RMS 0.000007355 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 --- 0.00052 0.00181 0.00199 0.00250 0.00256 Eigenvalues --- 0.00317 0.00378 0.00653 0.01991 0.03313 Eigenvalues --- 0.03643 0.03754 0.04105 0.04122 0.04287 Eigenvalues --- 0.04296 0.04396 0.04440 0.04464 0.04492 Eigenvalues --- 0.04584 0.04948 0.05164 0.05607 0.06111 Eigenvalues --- 0.07123 0.07746 0.08867 0.08996 0.09076 Eigenvalues --- 0.09379 0.09397 0.09890 0.10387 0.11077 Eigenvalues --- 0.11786 0.11916 0.12317 0.12352 0.13240 Eigenvalues --- 0.13479 0.14554 0.15518 0.16457 0.18934 Eigenvalues --- 0.20053 0.20402 0.21162 0.21702 0.22613 Eigenvalues --- 0.23522 0.24299 0.24628 0.25552 0.26520 Eigenvalues --- 0.27091 0.29190 0.30105 0.30984 0.31645 Eigenvalues --- 0.31979 0.32741 0.33050 0.33175 0.33213 Eigenvalues --- 0.33442 0.33540 0.33549 0.33624 0.33703 Eigenvalues --- 0.33781 0.34063 0.34092 0.34270 0.34411 Eigenvalues --- 0.34469 0.34722 0.35835 0.36195 0.43711 Eigenvalues --- 0.81956 Angle between quadratic step and forces= 82.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00143027 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000001 Iteration 3 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 2.87857 -0.00001 0.00000 -0.00004 -0.00004 2.87853 R2 2.85338 -0.00002 0.00000 -0.00012 -0.00012 2.85326 R3 2.06541 -0.00000 0.00000 -0.00004 -0.00004 2.06537 R4 2.06478 0.00000 0.00000 0.00004 0.00004 2.06482 R5 2.88810 0.00000 0.00000 0.00002 0.00002 2.88812 R6 2.06398 0.00000 0.00000 -0.00001 -0.00001 2.06397 R7 2.06346 0.00000 0.00000 0.00002 0.00002 2.06348 R8 2.88097 -0.00001 0.00000 -0.00005 -0.00005 2.88093 R9 2.72378 0.00001 0.00000 -0.00000 -0.00000 2.72377 R10 2.70058 0.00001 0.00000 0.00005 0.00005 2.70063 R11 2.06122 -0.00000 0.00000 -0.00001 -0.00001 2.06121 R12 2.06212 0.00000 0.00000 0.00000 0.00000 2.06213 R13 2.06234 0.00000 0.00000 0.00001 0.00001 2.06235 R14 2.29137 0.00000 0.00000 -0.00003 -0.00003 2.29134 R15 2.53711 0.00005 0.00000 0.00019 0.00019 2.53730 R16 2.74720 -0.00005 0.00000 -0.00026 -0.00026 2.74694 R17 2.85714 0.00002 0.00000 0.00009 0.00009 2.85724 R18 2.06096 0.00000 0.00000 0.00001 0.00001 2.06096 R19 2.06089 0.00000 0.00000 0.00002 0.00002 2.06091 R20 2.06340 0.00000 0.00000 0.00001 0.00001 2.06341 R21 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R22 2.06263 -0.00000 0.00000 -0.00001 -0.00001 2.06263 R23 2.71020 0.00001 0.00000 0.00003 0.00003 2.71023 R24 2.87343 0.00001 0.00000 0.00003 0.00003 2.87345 R25 2.05979 -0.00000 0.00000 -0.00000 -0.00000 2.05979 R26 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06747 R27 2.70305 0.00001 0.00000 0.00005 0.00005 2.70310 R28 2.06859 -0.00001 0.00000 -0.00003 -0.00003 2.06856 R29 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A1 1.97974 0.00001 0.00000 0.00004 0.00004 1.97977 A2 1.93451 0.00000 0.00000 0.00014 0.00014 1.93464 A3 1.93763 -0.00000 0.00000 -0.00012 -0.00012 1.93750 A4 1.87668 -0.00000 0.00000 0.00013 0.00013 1.87681 A5 1.87777 -0.00000 0.00000 -0.00020 -0.00020 1.87757 A6 1.85162 0.00000 0.00000 0.00002 0.00002 1.85163 A7 1.98467 -0.00000 0.00000 -0.00002 -0.00002 1.98465 A8 1.92386 0.00000 0.00000 -0.00001 -0.00001 1.92385 A9 1.92081 0.00000 0.00000 0.00003 0.00003 1.92085 A10 1.88447 -0.00000 0.00000 -0.00001 -0.00001 1.88446 A11 1.88377 -0.00000 0.00000 -0.00003 -0.00003 1.88374 A12 1.86165 0.00000 0.00000 0.00005 0.00005 1.86169 A13 1.95148 0.00001 0.00000 0.00005 0.00005 1.95153 A14 1.93189 -0.00000 0.00000 -0.00001 -0.00001 1.93188 A15 1.89899 -0.00000 0.00000 -0.00004 -0.00004 1.89895 A16 1.89594 -0.00000 0.00000 -0.00001 -0.00001 1.89593 A17 1.93685 -0.00000 0.00000 -0.00004 -0.00004 1.93681 A18 1.84600 0.00001 0.00000 0.00005 0.00005 1.84605 A19 1.92430 -0.00001 0.00000 -0.00005 -0.00005 1.92424 A20 1.92262 0.00000 0.00000 0.00003 0.00003 1.92265 A21 1.92576 0.00000 0.00000 0.00003 0.00003 1.92579 A22 1.89311 0.00000 0.00000 0.00006 0.00006 1.89317 A23 1.90075 0.00000 0.00000 0.00001 0.00001 1.90076 A24 1.89665 -0.00001 0.00000 -0.00007 -0.00007 1.89658 A25 2.19364 0.00002 0.00000 0.00015 0.00015 2.19378 A26 1.93769 -0.00001 0.00000 -0.00007 -0.00007 1.93762 A27 2.15186 -0.00001 0.00000 -0.00008 -0.00008 2.15178 A28 2.04254 -0.00001 0.00000 -0.00003 -0.00003 2.04251 A29 1.87941 0.00001 0.00000 0.00007 0.00007 1.87948 A30 1.89174 0.00000 0.00000 0.00011 0.00011 1.89184 A31 1.89185 0.00000 0.00000 0.00008 0.00008 1.89193 A32 1.95391 -0.00001 0.00000 -0.00011 -0.00011 1.95380 A33 1.95381 -0.00001 0.00000 -0.00014 -0.00014 1.95367 A34 1.89130 0.00001 0.00000 0.00001 0.00001 1.89131 A35 1.90861 -0.00001 0.00000 -0.00007 -0.00007 1.90854 A36 1.93910 0.00000 0.00000 0.00001 0.00001 1.93912 A37 1.93925 0.00000 0.00000 0.00001 0.00001 1.93926 A38 1.88900 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.88904 0.00000 0.00000 0.00001 0.00001 1.88905 A40 1.89747 0.00000 0.00000 0.00003 0.00003 1.89750 A41 1.90446 -0.00000 0.00000 0.00001 0.00001 1.90448 A42 1.80197 0.00000 0.00000 0.00003 0.00003 1.80199 A43 1.89980 -0.00000 0.00000 -0.00005 -0.00005 1.89975 A44 1.92030 -0.00000 0.00000 -0.00002 -0.00002 1.92028 A45 1.97940 -0.00000 0.00000 -0.00008 -0.00008 1.97931 A46 1.94837 0.00000 0.00000 0.00006 0.00006 1.94843 A47 1.91064 0.00000 0.00000 0.00006 0.00006 1.91071 A48 1.78692 0.00000 0.00000 0.00006 0.00006 1.78698 A49 1.95165 0.00000 0.00000 0.00003 0.00003 1.95168 A50 1.98645 -0.00000 0.00000 -0.00008 -0.00008 1.98637 A51 1.93393 -0.00000 0.00000 -0.00004 -0.00004 1.93389 A52 1.89016 -0.00000 0.00000 -0.00006 -0.00006 1.89010 A53 1.91078 0.00000 0.00000 0.00008 0.00008 1.91086 A54 1.87224 -0.00001 0.00000 0.00004 0.00004 1.87229 D1 -3.13398 -0.00000 0.00000 -0.00074 -0.00074 -3.13472 D2 1.03035 0.00000 0.00000 -0.00071 -0.00071 1.02965 D3 -1.01829 -0.00000 0.00000 -0.00078 -0.00078 -1.01906 D4 -1.02085 -0.00000 0.00000 -0.00045 -0.00045 -1.02130 D5 -3.13971 0.00000 0.00000 -0.00041 -0.00041 -3.14012 D6 1.09484 -0.00000 0.00000 -0.00048 -0.00048 1.09436 D7 1.03237 0.00000 0.00000 -0.00042 -0.00042 1.03195 D8 -1.08648 0.00000 0.00000 -0.00038 -0.00038 -1.08687 D9 -3.13513 -0.00000 0.00000 -0.00045 -0.00045 -3.13558 D10 -0.00860 -0.00000 0.00000 -0.00279 -0.00279 -0.01138 D11 3.13355 -0.00000 0.00000 -0.00256 -0.00256 3.13099 D12 -2.15393 -0.00000 0.00000 -0.00308 -0.00308 -2.15701 D13 0.98822 -0.00000 0.00000 -0.00285 -0.00285 0.98537 D14 2.14149 -0.00000 0.00000 -0.00307 -0.00307 2.13842 D15 -0.99954 -0.00000 0.00000 -0.00284 -0.00284 -1.00239 D16 3.08734 0.00000 0.00000 0.00002 0.00002 3.08736 D17 0.97094 0.00000 0.00000 0.00001 0.00001 0.97095 D18 -1.05039 -0.00000 0.00000 -0.00003 -0.00003 -1.05042 D19 -1.05518 -0.00000 0.00000 -0.00002 -0.00002 -1.05520 D20 3.11160 0.00000 0.00000 -0.00003 -0.00003 3.11157 D21 1.09027 -0.00000 0.00000 -0.00006 -0.00006 1.09020 D22 0.95109 0.00000 0.00000 0.00002 0.00002 0.95111 D23 -1.16531 0.00000 0.00000 0.00000 0.00000 -1.16531 D24 3.09654 -0.00000 0.00000 -0.00003 -0.00003 3.09651 D25 3.08258 -0.00000 0.00000 -0.00014 -0.00014 3.08244 D26 -1.11182 0.00000 0.00000 -0.00009 -0.00009 -1.11190 D27 0.98230 -0.00000 0.00000 -0.00014 -0.00014 0.98216 D28 -1.06353 -0.00000 0.00000 -0.00013 -0.00013 -1.06366 D29 1.02526 0.00000 0.00000 -0.00007 -0.00007 1.02519 D30 3.11937 -0.00000 0.00000 -0.00012 -0.00012 3.11925 D31 0.95880 0.00000 0.00000 -0.00010 -0.00010 0.95870 D32 3.04759 0.00000 0.00000 -0.00004 -0.00004 3.04754 D33 -1.14148 0.00000 0.00000 -0.00009 -0.00009 -1.14158 D34 -2.09539 0.00000 0.00000 0.00023 0.00023 -2.09516 D35 2.03889 -0.00000 0.00000 0.00018 0.00018 2.03907 D36 -0.04134 0.00000 0.00000 0.00021 0.00021 -0.04113 D37 2.49362 -0.00000 0.00000 -0.00033 -0.00033 2.49329 D38 -1.63536 -0.00000 0.00000 -0.00032 -0.00032 -1.63567 D39 0.41764 -0.00000 0.00000 -0.00033 -0.00033 0.41731 D40 3.14053 -0.00000 0.00000 -0.00054 -0.00054 3.14000 D41 -0.00052 -0.00000 0.00000 -0.00032 -0.00032 -0.00084 D42 3.13887 0.00000 0.00000 0.00068 0.00068 3.13955 D43 -1.02733 -0.00000 0.00000 0.00065 0.00065 -1.02668 D44 1.02194 0.00001 0.00000 0.00077 0.00077 1.02271 D45 3.14131 0.00000 0.00000 0.00005 0.00005 3.14136 D46 -1.05783 -0.00000 0.00000 0.00001 0.00001 -1.05781 D47 1.05713 0.00000 0.00000 0.00007 0.00007 1.05720 D48 1.06362 -0.00000 0.00000 -0.00006 -0.00006 1.06356 D49 -3.13552 -0.00000 0.00000 -0.00010 -0.00010 -3.13561 D50 -1.02056 -0.00000 0.00000 -0.00004 -0.00004 -1.02060 D51 -1.06411 0.00000 0.00000 0.00011 0.00011 -1.06400 D52 1.01994 0.00000 0.00000 0.00007 0.00007 1.02001 D53 3.13490 0.00000 0.00000 0.00013 0.00013 3.13503 D54 -0.32014 -0.00000 0.00000 -0.00002 -0.00002 -0.32016 D55 -2.42807 0.00000 0.00000 0.00008 0.00008 -2.42799 D56 1.76149 0.00000 0.00000 0.00005 0.00005 1.76154 D57 0.55789 0.00000 0.00000 -0.00017 -0.00017 0.55772 D58 -1.51315 0.00000 0.00000 -0.00017 -0.00017 -1.51332 D59 2.59350 -0.00000 0.00000 -0.00024 -0.00024 2.59326 D60 2.61076 -0.00000 0.00000 -0.00025 -0.00025 2.61050 D61 0.53972 -0.00000 0.00000 -0.00026 -0.00026 0.53946 D62 -1.63681 -0.00000 0.00000 -0.00033 -0.00033 -1.63714 D63 -1.50424 0.00000 0.00000 -0.00019 -0.00019 -1.50443 D64 2.70791 0.00000 0.00000 -0.00019 -0.00019 2.70772 D65 0.53138 -0.00000 0.00000 -0.00026 -0.00026 0.53112 D66 -0.60443 0.00000 0.00000 0.00031 0.00031 -0.60411 D67 1.47908 0.00000 0.00000 0.00036 0.00036 1.47944 D68 -2.70811 0.00001 0.00000 0.00040 0.00040 -2.70771 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.008477 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-4.256926D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5233 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5099 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5283 -DE/DX = 0.0 ! ! R6 R(2,28) 1.0922 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0919 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5245 -DE/DX = 0.0 ! ! R9 R(3,20) 1.4414 -DE/DX = 0.0 ! ! R10 R(3,23) 1.4291 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0907 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0912 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0914 -DE/DX = 0.0 ! ! R14 R(8,9) 1.2125 -DE/DX = 0.0 ! ! R15 R(8,10) 1.3427 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4536 -DE/DX = 0.0 ! ! R17 R(11,12) 1.512 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0906 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0906 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0915 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4342 -DE/DX = 0.0 ! ! R24 R(21,22) 1.5206 -DE/DX = 0.0 ! ! R25 R(21,26) 1.09 -DE/DX = 0.0 ! ! R26 R(21,27) 1.0941 -DE/DX = 0.0 ! ! R27 R(22,23) 1.4304 -DE/DX = 0.0 ! ! R28 R(22,24) 1.0946 -DE/DX = 0.0 ! ! R29 R(22,25) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,8) 113.4325 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.8469 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.0107 -DE/DX = 0.0 ! ! A4 A(8,1,18) 107.5335 -DE/DX = 0.0 ! ! A5 A(8,1,19) 107.5767 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.0908 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.7119 -DE/DX = 0.0 ! ! A8 A(1,2,28) 110.2283 -DE/DX = 0.0 ! ! A9 A(1,2,29) 110.0564 -DE/DX = 0.0 ! ! A10 A(3,2,28) 107.9719 -DE/DX = 0.0 ! ! A11 A(3,2,29) 107.9301 -DE/DX = 0.0 ! ! A12 A(28,2,29) 106.6671 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8146 -DE/DX = 0.0 ! ! A14 A(2,3,20) 110.6888 -DE/DX = 0.0 ! ! A15 A(2,3,23) 108.8016 -DE/DX = 0.0 ! ! A16 A(4,3,20) 108.6286 -DE/DX = 0.0 ! ! A17 A(4,3,23) 110.9709 -DE/DX = 0.0 ! ! A18 A(20,3,23) 105.7711 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.2509 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.1598 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.3398 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.4709 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.9054 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6663 -DE/DX = 0.0 ! ! A25 A(1,8,9) 125.6945 -DE/DX = 0.0 ! ! A26 A(1,8,10) 111.0173 -DE/DX = 0.0 ! ! A27 A(9,8,10) 123.2881 -DE/DX = 0.0 ! ! A28 A(8,10,11) 117.0272 -DE/DX = 0.0 ! ! A29 A(10,11,12) 107.6862 -DE/DX = 0.0 ! ! A30 A(10,11,16) 108.3946 -DE/DX = 0.0 ! ! A31 A(10,11,17) 108.3994 -DE/DX = 0.0 ! ! A32 A(12,11,16) 111.9443 -DE/DX = 0.0 ! ! A33 A(12,11,17) 111.9368 -DE/DX = 0.0 ! ! A34 A(16,11,17) 108.3642 -DE/DX = 0.0 ! ! A35 A(11,12,13) 109.3514 -DE/DX = 0.0 ! ! A36 A(11,12,14) 111.1033 -DE/DX = 0.0 ! ! A37 A(11,12,15) 111.1114 -DE/DX = 0.0 ! ! A38 A(13,12,14) 108.2321 -DE/DX = 0.0 ! ! A39 A(13,12,15) 108.2348 -DE/DX = 0.0 ! ! A40 A(14,12,15) 108.7187 -DE/DX = 0.0 ! ! A41 A(3,20,21) 109.1185 -DE/DX = 0.0 ! ! A42 A(20,21,22) 103.2467 -DE/DX = 0.0 ! ! A43 A(20,21,26) 108.8475 -DE/DX = 0.0 ! ! A44 A(20,21,27) 110.0239 -DE/DX = 0.0 ! ! A45 A(22,21,26) 113.4064 -DE/DX = 0.0 ! ! A46 A(22,21,27) 111.6369 -DE/DX = 0.0 ! ! A47 A(26,21,27) 109.4753 -DE/DX = 0.0 ! ! A48 A(21,22,23) 102.3864 -DE/DX = 0.0 ! ! A49 A(21,22,24) 111.8228 -DE/DX = 0.0 ! ! A50 A(21,22,25) 113.8104 -DE/DX = 0.0 ! ! A51 A(23,22,24) 110.8037 -DE/DX = 0.0 ! ! A52 A(23,22,25) 108.2947 -DE/DX = 0.0 ! ! A53 A(24,22,25) 109.4844 -DE/DX = 0.0 ! ! A54 A(3,23,22) 107.2741 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.6064 -DE/DX = 0.0 ! ! D2 D(8,1,2,28) 58.9944 -DE/DX = 0.0 ! ! D3 D(8,1,2,29) -58.388 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -58.5162 -DE/DX = 0.0 ! ! D5 D(18,1,2,28) -179.9155 -DE/DX = 0.0 ! ! D6 D(18,1,2,29) 62.7021 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 59.1264 -DE/DX = 0.0 ! ! D8 D(19,1,2,28) -62.2729 -DE/DX = 0.0 ! ! D9 D(19,1,2,29) -179.6553 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) -0.6523 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) 179.3925 -DE/DX = 0.0 ! ! D12 D(18,1,8,9) -123.5874 -DE/DX = 0.0 ! ! D13 D(18,1,8,10) 56.4573 -DE/DX = 0.0 ! ! D14 D(19,1,8,9) 122.5227 -DE/DX = 0.0 ! ! D15 D(19,1,8,10) -57.4325 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 176.8929 -DE/DX = 0.0 ! ! D17 D(1,2,3,20) 55.6311 -DE/DX = 0.0 ! ! D18 D(1,2,3,23) -60.1846 -DE/DX = 0.0 ! ! D19 D(28,2,3,4) -60.4584 -DE/DX = 0.0 ! ! D20 D(28,2,3,20) 178.2798 -DE/DX = 0.0 ! ! D21 D(28,2,3,23) 62.464 -DE/DX = 0.0 ! ! D22 D(29,2,3,4) 54.4945 -DE/DX = 0.0 ! ! D23 D(29,2,3,20) -66.7673 -DE/DX = 0.0 ! ! D24 D(29,2,3,23) 177.4169 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 176.6106 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -63.7074 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 56.2736 -DE/DX = 0.0 ! ! D28 D(20,3,4,5) -60.943 -DE/DX = 0.0 ! ! D29 D(20,3,4,6) 58.739 -DE/DX = 0.0 ! ! D30 D(20,3,4,7) 178.72 -DE/DX = 0.0 ! ! D31 D(23,3,4,5) 54.9294 -DE/DX = 0.0 ! ! D32 D(23,3,4,6) 174.6115 -DE/DX = 0.0 ! ! D33 D(23,3,4,7) -65.4076 -DE/DX = 0.0 ! ! D34 D(2,3,20,21) -120.0439 -DE/DX = 0.0 ! ! D35 D(4,3,20,21) 116.83 -DE/DX = 0.0 ! ! D36 D(23,3,20,21) -2.3568 -DE/DX = 0.0 ! ! D37 D(2,3,23,22) 142.8548 -DE/DX = 0.0 ! ! D38 D(4,3,23,22) -93.7172 -DE/DX = 0.0 ! ! D39 D(20,3,23,22) 23.9104 -DE/DX = 0.0 ! ! D40 D(1,8,10,11) 179.9085 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -0.048 -DE/DX = 0.0 ! ! D42 D(8,10,11,12) 179.8831 -DE/DX = 0.0 ! ! D43 D(8,10,11,16) -58.8244 -DE/DX = 0.0 ! ! D44 D(8,10,11,17) 58.5968 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) 179.9867 -DE/DX = 0.0 ! ! D46 D(10,11,12,14) -60.6083 -DE/DX = 0.0 ! ! D47 D(10,11,12,15) 60.5732 -DE/DX = 0.0 ! ! D48 D(16,11,12,13) 60.9375 -DE/DX = 0.0 ! ! D49 D(16,11,12,14) -179.6575 -DE/DX = 0.0 ! ! D50 D(16,11,12,15) -58.476 -DE/DX = 0.0 ! ! D51 D(17,11,12,13) -60.9627 -DE/DX = 0.0 ! ! D52 D(17,11,12,14) 58.4423 -DE/DX = 0.0 ! ! D53 D(17,11,12,15) 179.6238 -DE/DX = 0.0 ! ! D54 D(3,20,21,22) -18.3439 -DE/DX = 0.0 ! ! D55 D(3,20,21,26) -139.1135 -DE/DX = 0.0 ! ! D56 D(3,20,21,27) 100.9288 -DE/DX = 0.0 ! ! D57 D(20,21,22,23) 31.955 -DE/DX = 0.0 ! ! D58 D(20,21,22,24) -86.707 -DE/DX = 0.0 ! ! D59 D(20,21,22,25) 148.583 -DE/DX = 0.0 ! ! D60 D(26,21,22,23) 149.5709 -DE/DX = 0.0 ! ! D61 D(26,21,22,24) 30.9088 -DE/DX = 0.0 ! ! D62 D(26,21,22,25) -93.8012 -DE/DX = 0.0 ! ! D63 D(27,21,22,23) -86.1973 -DE/DX = 0.0 ! ! D64 D(27,21,22,24) 155.1407 -DE/DX = 0.0 ! ! D65 D(27,21,22,25) 30.4307 -DE/DX = 0.0 ! ! D66 D(21,22,23,3) -34.6132 -DE/DX = 0.0 ! ! D67 D(24,22,23,3) 84.7656 -DE/DX = 0.0 ! ! D68 D(25,22,23,3) -155.1403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140624D+01 0.357432D+01 0.119226D+02 x 0.114687D+01 0.291505D+01 0.972357D+01 y -0.717558D-01 -0.182385D+00 -0.608371D+00 z -0.810595D+00 -0.206033D+01 -0.687251D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.154202D+03 0.228504D+02 0.254245D+02 aniso 0.333328D+02 0.493941D+01 0.549584D+01 xx 0.164359D+03 0.243555D+02 0.270992D+02 yx -0.743303D+00 -0.110146D+00 -0.122554D+00 yy 0.132113D+03 0.195772D+02 0.217826D+02 zx 0.166739D+01 0.247082D+00 0.274916D+00 zy -0.543138D+00 -0.804848D-01 -0.895514D-01 zz 0.166135D+03 0.246186D+02 0.273919D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01233910 0.00731370 -0.03167905 6 2.36688480 0.15601937 -1.68096889 6 4.83660860 0.13883367 -0.18387671 6 7.13854491 0.14536609 -1.91623075 1 8.86975158 0.24690377 -0.80211695 1 7.18616241 -1.58215668 -3.04128458 1 7.06995040 1.76326063 -3.19332664 6 -2.41982290 0.00522290 -1.52377951 8 -2.58804682 0.12440551 -3.80585155 8 -4.43135653 -0.14703836 0.01488049 6 -6.91027181 -0.16485733 -1.16909098 6 -8.86285480 -0.35228064 0.90830275 1 -10.74985527 -0.36913790 0.07370557 1 -8.62365507 -2.08717906 1.99798383 1 -8.73910093 1.25775618 2.19162559 1 -7.11834329 1.56618613 -2.26805989 1 -7.00286584 -1.76860350 -2.46009374 1 0.03313820 -1.70287424 1.12622310 1 -0.06761762 1.59199908 1.28956307 8 4.96839574 -2.05137161 1.42999726 6 5.18112549 -1.24280015 4.00800803 6 6.04631825 1.48714031 3.77250665 8 4.86621515 2.27272116 1.47104869 1 8.10487076 1.63170870 3.62928447 1 5.37704036 2.70445897 5.28978538 1 6.54025666 -2.45158966 4.97462004 1 3.34467539 -1.38201358 4.94748921 1 2.32852453 1.87245238 -2.82657021 1 2.41055741 -1.43281732 -2.99685648 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140624D+01 0.357432D+01 0.119226D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140624D+01 0.357432D+01 0.119226D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.154202D+03 0.228504D+02 0.254245D+02 aniso 0.333328D+02 0.493941D+01 0.549584D+01 xx 0.167044D+03 0.247533D+02 0.275418D+02 yx 0.180798D+01 0.267915D+00 0.298096D+00 yy 0.132236D+03 0.195954D+02 0.218028D+02 zx -0.200869D+00 -0.297658D-01 -0.331189D-01 zy -0.130708D+01 -0.193689D+00 -0.215508D+00 zz 0.163327D+03 0.242026D+02 0.269291D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C9H16O4\ESSELMAN\15-Apr -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H16O4 (H2O, 85 C)\\0,1\C,-0.0099994043,-0.0028360801,0 .0151858074\C,-0.003598398,-0.0039719257,1.5384447069\C,1.3982477293,- 0.0008167572,2.1471875583\C,1.3546930416,0.0746659676,3.6692398462\H,2 .3636812902,0.0151237814,4.0792845982\H,0.9078488363,1.0183657569,3.98 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this job was punched. MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 2 hours 38 minutes 59.0 seconds. Elapsed time: 0 days 0 hours 9 minutes 60.0 seconds. File lengths (MBytes): RWF= 558 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 15 19:13:30 2026.