Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385339/Gau-537756.inp" -scrdir="/scratch/webmo-1704971/385339/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 537757. 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 31-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ temperature=358 ----------------------------------------------- 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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 orthoester (85 C) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 C 5 B5 4 A4 2 D3 0 O 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 O 6 B9 5 A8 4 D7 0 H 9 B10 10 A9 6 D8 0 H 9 B11 10 A10 6 D9 0 H 8 B12 9 A11 10 D10 0 H 8 B13 9 A12 10 D11 0 O 6 B14 5 A13 4 D12 0 C 15 B15 6 A14 5 D13 0 C 16 B16 15 A15 6 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 6 D18 0 H 16 B21 15 A20 6 D19 0 H 5 B22 4 A21 2 D20 0 H 5 B23 4 A22 2 D21 0 H 4 B24 2 A23 1 D22 0 H 4 B25 2 A24 1 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.51723 B2 1.21017 B3 1.52064 B4 1.53696 B5 1.54454 B6 1.42295 B7 1.40997 B8 1.52214 B9 1.42414 B10 1.11664 B11 1.11653 B12 1.11674 B13 1.11791 B14 1.42667 B15 1.41802 B16 1.53462 B17 1.11448 B18 1.11485 B19 1.11483 B20 1.11666 B21 1.11631 B22 1.11614 B23 1.11584 B24 1.1147 B25 1.11433 B26 1.11383 B27 1.11365 B28 1.11359 A1 121.24142 A2 116.35502 A3 113.87291 A4 113.32811 A5 110.16615 A6 106.87312 A7 103.11134 A8 109.28613 A9 109.40877 A10 109.73448 A11 113.73107 A12 111.32915 A13 108.67047 A14 116.09203 A15 108.29968 A16 110.94888 A17 110.98561 A18 111.20728 A19 109.51209 A20 110.53028 A21 108.97963 A22 109.53227 A23 107.41119 A24 107.57222 A25 111.02841 A26 109.84684 A27 110.33615 D1 179.95386 D2 171.32561 D3 179.24402 D4 59.92583 D5 -106.30356 D6 -28.84076 D7 -58.6598 D8 91.93452 D9 -147.88818 D10 153.30989 D11 -81.80454 D12 180. D13 173.69882 D14 171.19118 D15 178.38247 D16 -61.97824 D17 58.35692 D18 -69.69154 D19 51.69381 D20 -59.62657 D21 57.52288 D22 -66.53115 D23 49.50792 D24 -3.3819 D25 116.22304 D26 -123.60147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5172 estimate D2E/DX2 ! ! R2 R(1,27) 1.1138 estimate D2E/DX2 ! ! R3 R(1,28) 1.1137 estimate D2E/DX2 ! ! R4 R(1,29) 1.1136 estimate D2E/DX2 ! ! R5 R(2,3) 1.2102 estimate D2E/DX2 ! ! R6 R(2,4) 1.5206 estimate D2E/DX2 ! ! R7 R(4,5) 1.537 estimate D2E/DX2 ! ! R8 R(4,25) 1.1147 estimate D2E/DX2 ! ! R9 R(4,26) 1.1143 estimate D2E/DX2 ! ! R10 R(5,6) 1.5445 estimate D2E/DX2 ! ! R11 R(5,23) 1.1161 estimate D2E/DX2 ! ! R12 R(5,24) 1.1158 estimate D2E/DX2 ! ! R13 R(6,7) 1.4229 estimate D2E/DX2 ! ! R14 R(6,10) 1.4241 estimate D2E/DX2 ! ! R15 R(6,15) 1.4267 estimate D2E/DX2 ! ! R16 R(7,8) 1.41 estimate D2E/DX2 ! ! R17 R(8,9) 1.5221 estimate D2E/DX2 ! ! R18 R(8,13) 1.1167 estimate D2E/DX2 ! ! R19 R(8,14) 1.1179 estimate D2E/DX2 ! ! R20 R(9,10) 1.4113 estimate D2E/DX2 ! ! R21 R(9,11) 1.1166 estimate D2E/DX2 ! ! R22 R(9,12) 1.1165 estimate D2E/DX2 ! ! R23 R(15,16) 1.418 estimate D2E/DX2 ! ! R24 R(16,17) 1.5346 estimate D2E/DX2 ! ! R25 R(16,21) 1.1167 estimate D2E/DX2 ! ! R26 R(16,22) 1.1163 estimate D2E/DX2 ! ! R27 R(17,18) 1.1145 estimate D2E/DX2 ! ! R28 R(17,19) 1.1148 estimate D2E/DX2 ! ! R29 R(17,20) 1.1148 estimate D2E/DX2 ! ! A1 A(2,1,27) 111.0284 estimate D2E/DX2 ! ! A2 A(2,1,28) 109.8468 estimate D2E/DX2 ! ! A3 A(2,1,29) 110.3362 estimate D2E/DX2 ! ! A4 A(27,1,28) 108.1739 estimate D2E/DX2 ! ! A5 A(27,1,29) 108.4097 estimate D2E/DX2 ! ! A6 A(28,1,29) 108.986 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.2414 estimate D2E/DX2 ! ! A8 A(1,2,4) 116.355 estimate D2E/DX2 ! ! A9 A(3,2,4) 122.4035 estimate D2E/DX2 ! ! A10 A(2,4,5) 113.8729 estimate D2E/DX2 ! ! A11 A(2,4,25) 107.4112 estimate D2E/DX2 ! ! A12 A(2,4,26) 107.5722 estimate D2E/DX2 ! ! A13 A(5,4,25) 110.0676 estimate D2E/DX2 ! ! A14 A(5,4,26) 109.7204 estimate D2E/DX2 ! ! A15 A(25,4,26) 107.9981 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3281 estimate D2E/DX2 ! ! A17 A(4,5,23) 108.9796 estimate D2E/DX2 ! ! A18 A(4,5,24) 109.5323 estimate D2E/DX2 ! ! A19 A(6,5,23) 108.6697 estimate D2E/DX2 ! ! A20 A(6,5,24) 108.8217 estimate D2E/DX2 ! ! A21 A(23,5,24) 107.3337 estimate D2E/DX2 ! ! A22 A(5,6,7) 110.1662 estimate D2E/DX2 ! ! A23 A(5,6,10) 109.2861 estimate D2E/DX2 ! ! A24 A(5,6,15) 108.6705 estimate D2E/DX2 ! ! A25 A(7,6,10) 108.0635 estimate D2E/DX2 ! ! A26 A(7,6,15) 109.5899 estimate D2E/DX2 ! ! A27 A(10,6,15) 111.061 estimate D2E/DX2 ! ! A28 A(6,7,8) 106.8731 estimate D2E/DX2 ! ! A29 A(7,8,9) 103.1113 estimate D2E/DX2 ! ! A30 A(7,8,13) 109.8344 estimate D2E/DX2 ! ! A31 A(7,8,14) 108.5748 estimate D2E/DX2 ! ! A32 A(9,8,13) 113.7311 estimate D2E/DX2 ! ! A33 A(9,8,14) 111.3292 estimate D2E/DX2 ! ! A34 A(13,8,14) 109.9584 estimate D2E/DX2 ! ! A35 A(8,9,10) 102.8487 estimate D2E/DX2 ! ! A36 A(8,9,11) 111.6892 estimate D2E/DX2 ! ! A37 A(8,9,12) 113.4167 estimate D2E/DX2 ! ! A38 A(10,9,11) 109.4088 estimate D2E/DX2 ! ! A39 A(10,9,12) 109.7345 estimate D2E/DX2 ! ! A40 A(11,9,12) 109.5153 estimate D2E/DX2 ! ! A41 A(6,10,9) 107.3205 estimate D2E/DX2 ! ! A42 A(6,15,16) 116.092 estimate D2E/DX2 ! ! A43 A(15,16,17) 108.2997 estimate D2E/DX2 ! ! A44 A(15,16,21) 109.5121 estimate D2E/DX2 ! ! A45 A(15,16,22) 110.5303 estimate D2E/DX2 ! ! A46 A(17,16,21) 109.3043 estimate D2E/DX2 ! ! A47 A(17,16,22) 109.1277 estimate D2E/DX2 ! ! A48 A(21,16,22) 110.0335 estimate D2E/DX2 ! ! A49 A(16,17,18) 110.9489 estimate D2E/DX2 ! ! A50 A(16,17,19) 110.9856 estimate D2E/DX2 ! ! A51 A(16,17,20) 111.2073 estimate D2E/DX2 ! ! A52 A(18,17,19) 107.6481 estimate D2E/DX2 ! ! A53 A(18,17,20) 107.838 estimate D2E/DX2 ! ! A54 A(19,17,20) 108.0634 estimate D2E/DX2 ! ! D1 D(27,1,2,3) -3.3819 estimate D2E/DX2 ! ! D2 D(27,1,2,4) 176.572 estimate D2E/DX2 ! ! D3 D(28,1,2,3) 116.223 estimate D2E/DX2 ! ! D4 D(28,1,2,4) -63.8231 estimate D2E/DX2 ! ! D5 D(29,1,2,3) -123.6015 estimate D2E/DX2 ! ! D6 D(29,1,2,4) 56.3524 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 171.3256 estimate D2E/DX2 ! ! D8 D(1,2,4,25) -66.5311 estimate D2E/DX2 ! ! D9 D(1,2,4,26) 49.5079 estimate D2E/DX2 ! ! D10 D(3,2,4,5) -8.7211 estimate D2E/DX2 ! ! D11 D(3,2,4,25) 113.4221 estimate D2E/DX2 ! ! D12 D(3,2,4,26) -130.5388 estimate D2E/DX2 ! ! D13 D(2,4,5,6) 179.244 estimate D2E/DX2 ! ! D14 D(2,4,5,23) -59.6266 estimate D2E/DX2 ! ! D15 D(2,4,5,24) 57.5229 estimate D2E/DX2 ! ! D16 D(25,4,5,6) 58.577 estimate D2E/DX2 ! ! D17 D(25,4,5,23) 179.7064 estimate D2E/DX2 ! ! D18 D(25,4,5,24) -63.1441 estimate D2E/DX2 ! ! D19 D(26,4,5,6) -60.1344 estimate D2E/DX2 ! ! D20 D(26,4,5,23) 60.995 estimate D2E/DX2 ! ! D21 D(26,4,5,24) 178.1445 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 59.9258 estimate D2E/DX2 ! ! D23 D(4,5,6,10) -58.6598 estimate D2E/DX2 ! ! D24 D(4,5,6,15) 180.0 estimate D2E/DX2 ! ! D25 D(23,5,6,7) -61.3779 estimate D2E/DX2 ! ! D26 D(23,5,6,10) -179.9635 estimate D2E/DX2 ! ! D27 D(23,5,6,15) 58.6963 estimate D2E/DX2 ! ! D28 D(24,5,6,7) -177.9563 estimate D2E/DX2 ! ! D29 D(24,5,6,10) 63.4581 estimate D2E/DX2 ! ! D30 D(24,5,6,15) -57.8821 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -106.3036 estimate D2E/DX2 ! ! D32 D(10,6,7,8) 13.0289 estimate D2E/DX2 ! ! D33 D(15,6,7,8) 134.1792 estimate D2E/DX2 ! ! D34 D(5,6,10,9) 129.8484 estimate D2E/DX2 ! ! D35 D(7,6,10,9) 9.9607 estimate D2E/DX2 ! ! D36 D(15,6,10,9) -110.2715 estimate D2E/DX2 ! ! D37 D(5,6,15,16) 173.6988 estimate D2E/DX2 ! ! D38 D(7,6,15,16) -65.8698 estimate D2E/DX2 ! ! D39 D(10,6,15,16) 53.4529 estimate D2E/DX2 ! ! D40 D(6,7,8,9) -28.8408 estimate D2E/DX2 ! ! D41 D(6,7,8,13) -150.3939 estimate D2E/DX2 ! ! D42 D(6,7,8,14) 89.34 estimate D2E/DX2 ! ! D43 D(7,8,9,10) 34.4311 estimate D2E/DX2 ! ! D44 D(7,8,9,11) -82.7965 estimate D2E/DX2 ! ! D45 D(7,8,9,12) 152.8686 estimate D2E/DX2 ! ! D46 D(13,8,9,10) 153.3099 estimate D2E/DX2 ! ! D47 D(13,8,9,11) 36.0823 estimate D2E/DX2 ! ! D48 D(13,8,9,12) -88.2526 estimate D2E/DX2 ! ! D49 D(14,8,9,10) -81.8045 estimate D2E/DX2 ! ! D50 D(14,8,9,11) 160.9678 estimate D2E/DX2 ! ! D51 D(14,8,9,12) 36.6329 estimate D2E/DX2 ! ! D52 D(8,9,10,6) -26.8989 estimate D2E/DX2 ! ! D53 D(11,9,10,6) 91.9345 estimate D2E/DX2 ! ! D54 D(12,9,10,6) -147.8882 estimate D2E/DX2 ! ! D55 D(6,15,16,17) 171.1912 estimate D2E/DX2 ! ! D56 D(6,15,16,21) -69.6915 estimate D2E/DX2 ! ! D57 D(6,15,16,22) 51.6938 estimate D2E/DX2 ! ! D58 D(15,16,17,18) 178.3825 estimate D2E/DX2 ! ! D59 D(15,16,17,19) -61.9782 estimate D2E/DX2 ! ! D60 D(15,16,17,20) 58.3569 estimate D2E/DX2 ! ! D61 D(21,16,17,18) 59.1341 estimate D2E/DX2 ! ! D62 D(21,16,17,19) 178.7734 estimate D2E/DX2 ! ! D63 D(21,16,17,20) -60.8914 estimate D2E/DX2 ! ! D64 D(22,16,17,18) -61.2419 estimate D2E/DX2 ! ! D65 D(22,16,17,19) 58.3974 estimate D2E/DX2 ! ! D66 D(22,16,17,20) 178.7325 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= 159 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 1.517234 3 8 0 1.034682 0.000000 2.144882 4 6 0 -1.362589 0.001097 2.192297 5 6 0 -1.303335 -0.210921 3.713405 6 6 0 -2.692323 -0.189096 4.388557 7 8 0 -3.514673 -1.219103 3.852265 8 6 0 -4.462841 -0.592842 3.017521 9 6 0 -4.621003 0.784022 3.646925 10 8 0 -3.322949 1.060705 4.126843 11 1 0 -5.337340 0.766467 4.503339 12 1 0 -4.929611 1.572047 2.918623 13 1 0 -5.406140 -1.190353 3.000688 14 1 0 -4.037554 -0.522010 1.986094 15 8 0 -2.522120 -0.393925 5.790150 16 6 0 -3.689002 -0.265136 6.585494 17 6 0 -3.356191 -0.733061 8.008637 18 1 0 -4.238243 -0.622742 8.680864 19 1 0 -3.057712 -1.807183 8.016206 20 1 0 -2.519157 -0.138623 8.443210 21 1 0 -4.005081 0.805491 6.613365 22 1 0 -4.513440 -0.896731 6.176190 23 1 0 -0.818981 -1.194129 3.924280 24 1 0 -0.665881 0.579658 4.175721 25 1 0 -1.848729 0.977130 1.960807 26 1 0 -1.970927 -0.806311 1.723529 27 1 0 1.037840 0.061330 -0.399676 28 1 0 -0.462859 -0.939699 -0.378094 29 1 0 -0.577862 0.869704 -0.387003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517234 0.000000 3 O 2.381404 1.210169 0.000000 4 C 2.581243 1.520645 2.397740 0.000000 5 C 3.941135 2.562487 2.823309 1.536956 0.000000 6 C 5.152067 3.940667 4.354353 2.574475 1.544536 7 O 5.355285 4.392209 5.009789 2.979236 2.434282 8 C 5.419764 4.745447 5.597831 3.262716 3.257698 9 C 5.938722 5.148198 5.904031 3.653241 3.464282 10 O 5.403510 4.356276 4.903285 2.950974 2.422148 11 H 7.025292 6.163724 6.837576 4.661046 4.225219 12 H 5.940602 5.360624 6.216333 3.964729 4.118317 13 H 6.296620 5.730962 6.605568 4.292244 4.277881 14 H 4.529780 4.098069 5.101498 2.733423 3.249052 15 O 6.327883 4.977357 5.108228 3.800671 2.414911 16 C 7.552997 6.274257 6.488646 4.978279 3.734065 17 C 8.714337 7.344366 7.362116 6.192193 4.789140 18 H 9.680284 8.346742 8.420843 7.124609 5.784369 19 H 8.767844 7.406224 7.381466 6.329395 4.913246 20 H 8.812104 7.371195 7.233113 6.358545 4.884107 21 H 7.773421 6.531465 6.783462 5.213027 4.091734 22 H 7.701986 6.548369 6.916446 5.158039 4.103708 23 H 4.182899 2.809011 2.833419 2.173440 1.116138 24 H 4.268027 2.801242 2.711499 2.180392 1.115840 25 H 2.866591 2.137601 3.050036 1.114702 2.186440 26 H 2.739570 2.139451 3.140281 1.114328 2.181691 27 H 1.113828 2.180692 2.545299 3.533272 4.740533 28 H 1.113655 2.165534 3.080758 2.881236 4.240033 29 H 1.113589 2.171734 3.125240 2.832501 4.302023 6 7 8 9 10 6 C 0.000000 7 O 1.422948 0.000000 8 C 2.275409 1.409973 0.000000 9 C 2.284028 2.297528 1.522143 0.000000 10 O 1.424145 2.304273 2.294377 1.411318 0.000000 11 H 2.814675 2.772815 2.195479 1.116643 2.070289 12 H 3.204340 3.265617 2.216844 1.116534 2.074279 13 H 3.208349 2.074526 1.116744 2.220860 3.267289 14 H 2.773501 2.059597 1.117912 2.191915 2.756529 15 O 1.426670 2.328406 3.390197 3.222775 2.350291 16 C 2.413646 2.900170 3.665604 3.256462 2.817236 17 C 3.720430 4.187694 5.114252 4.788092 4.276334 18 H 4.582774 4.918797 5.667873 5.240803 4.940735 19 H 3.988929 4.230019 5.332529 5.314963 4.839657 20 H 4.058663 4.820297 5.781205 5.317272 4.551428 21 H 2.768087 3.458778 3.885224 3.029782 2.590990 22 H 2.648178 2.549919 3.173657 3.038697 3.073866 23 H 2.176018 2.696769 3.802824 4.294808 3.375672 24 H 2.177785 3.384638 4.139213 3.995544 2.700704 25 H 2.822358 3.343115 3.227234 3.250506 2.621454 26 H 2.829088 2.661778 2.815957 3.640262 3.330110 27 H 6.074866 6.359550 6.508661 6.994267 6.364322 28 H 5.315531 5.223751 5.258361 6.038390 5.698788 29 H 5.328975 5.564114 5.368695 5.711996 5.286472 11 12 13 14 15 11 H 0.000000 12 H 1.823877 0.000000 13 H 2.468166 2.804402 0.000000 14 H 3.112256 2.459766 1.830058 0.000000 15 O 3.305730 4.231635 4.090595 4.096802 0.000000 16 C 2.848963 4.284892 4.081106 4.619735 1.418017 17 C 4.296586 5.804949 5.430558 6.064637 2.394237 18 H 4.537579 6.204717 5.826711 6.698534 3.369519 19 H 4.915344 6.395980 5.572344 6.242917 2.690629 20 H 4.927872 6.265601 6.249949 6.644311 2.665317 21 H 2.495725 3.885033 4.358646 4.814036 2.077367 22 H 2.498693 4.108504 3.311637 4.233649 2.089784 23 H 4.959316 5.055725 4.679217 3.816743 2.649996 24 H 4.686657 4.554616 5.194583 4.168491 2.645726 25 H 4.321950 3.280727 4.293543 2.653115 4.122756 26 H 4.640443 3.979779 3.685012 2.102550 4.124474 27 H 8.073394 6.993128 7.392839 5.638423 7.155035 28 H 7.106332 6.093364 5.992915 4.306077 6.525769 29 H 6.824861 5.509824 6.247604 4.420173 6.598039 16 17 18 19 20 16 C 0.000000 17 C 1.534619 0.000000 18 H 2.195477 1.114484 0.000000 19 H 2.196218 1.114847 1.799534 0.000000 20 H 2.199012 1.114826 1.801696 1.804568 0.000000 21 H 1.116657 2.176002 2.523641 3.113123 2.539224 22 H 1.116306 2.173448 2.534599 2.516690 3.113081 23 H 4.022700 4.830320 5.885824 4.704425 4.942208 24 H 3.957264 4.863357 5.873997 5.115387 4.707655 25 H 5.130065 6.463238 7.309482 6.773618 6.611802 26 H 5.184917 6.436374 7.319763 6.463794 6.774990 27 H 8.440511 9.520415 10.524315 9.544211 9.533564 28 H 7.704193 8.874194 9.819302 8.828934 9.093156 29 H 7.718988 8.987477 9.892016 9.161294 9.097143 21 22 23 24 25 21 H 0.000000 22 H 1.829510 0.000000 23 H 4.623947 4.336886 0.000000 24 H 4.140453 4.580972 1.798049 0.000000 25 H 5.130848 5.327428 3.103220 2.542235 0.000000 26 H 5.535899 5.128230 2.514098 3.104401 1.803301 27 H 8.669923 8.658903 4.870375 4.909745 3.839642 28 H 8.029540 7.705043 4.324578 4.804882 3.326459 29 H 7.794555 7.853952 4.785886 4.572781 2.671863 26 27 28 29 26 H 0.000000 27 H 3.783316 0.000000 28 H 2.590151 1.804057 0.000000 29 H 3.033809 1.806688 1.813076 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 -4.448553 0.261121 0.135657 2 6 0 -3.211394 -0.599772 -0.038410 3 8 0 -3.295945 -1.798420 -0.181949 4 6 0 -1.875676 0.126846 -0.022746 5 6 0 -0.658019 -0.810466 0.008753 6 6 0 0.691862 -0.059864 0.005692 7 8 0 0.784347 0.787882 1.144795 8 6 0 0.616231 2.110305 0.685494 9 6 0 1.145991 2.050619 -0.740237 10 8 0 0.774191 0.755230 -1.159225 11 1 0 2.258127 2.145826 -0.771572 12 1 0 0.687291 2.811685 -1.416270 13 1 0 1.178557 2.814769 1.344765 14 1 0 -0.473751 2.357923 0.704232 15 8 0 1.747731 -1.018823 0.036108 16 6 0 3.061811 -0.504171 -0.102098 17 6 0 4.055790 -1.639994 0.175330 18 1 0 5.106319 -1.289676 0.049861 19 1 0 3.948144 -2.018905 1.218269 20 1 0 3.895505 -2.495335 -0.521475 21 1 0 3.208689 -0.131466 -1.144423 22 1 0 3.237455 0.322023 0.627759 23 1 0 -0.711946 -1.444952 0.925424 24 1 0 -0.691284 -1.495009 -0.871810 25 1 0 -1.837141 0.773604 -0.929817 26 1 0 -1.863541 0.789280 0.873223 27 1 0 -5.375933 -0.349672 0.048985 28 1 0 -4.439159 0.737441 1.142264 29 1 0 -4.478197 1.057781 -0.641861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4260861 0.4145713 0.3522656 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 873.7246350803 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. 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 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. SCF Done: E(RB3LYP) = -653.673610552 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0048 ********************************************************************** 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 -- -19.15120 -19.15079 -19.13478 -19.11720 -10.33300 Alpha occ. eigenvalues -- -10.26691 -10.24168 -10.24095 -10.22243 -10.19035 Alpha occ. eigenvalues -- -10.18523 -10.17965 -10.16794 -1.12866 -1.05207 Alpha occ. eigenvalues -- -1.03014 -1.02386 -0.81246 -0.77917 -0.74367 Alpha occ. eigenvalues -- -0.74030 -0.67324 -0.65468 -0.61546 -0.59351 Alpha occ. eigenvalues -- -0.55221 -0.52576 -0.52453 -0.50039 -0.48173 Alpha occ. eigenvalues -- -0.48063 -0.46891 -0.45796 -0.45077 -0.43640 Alpha occ. eigenvalues -- -0.43457 -0.42074 -0.39853 -0.38908 -0.38257 Alpha occ. eigenvalues -- -0.37115 -0.36958 -0.36752 -0.36599 -0.36021 Alpha occ. eigenvalues -- -0.35345 -0.33169 -0.29769 -0.28932 -0.27735 Alpha occ. eigenvalues -- -0.25802 Alpha virt. eigenvalues -- -0.02729 -0.00968 0.00115 0.01143 0.01985 Alpha virt. eigenvalues -- 0.02580 0.02854 0.03778 0.04070 0.04687 Alpha virt. eigenvalues -- 0.04959 0.05809 0.06305 0.06867 0.07107 Alpha virt. eigenvalues -- 0.07454 0.07657 0.07977 0.08569 0.09652 Alpha virt. eigenvalues -- 0.10409 0.10579 0.11190 0.11438 0.12263 Alpha virt. eigenvalues -- 0.12509 0.12677 0.12927 0.14098 0.14273 Alpha virt. eigenvalues -- 0.14800 0.15524 0.16217 0.16287 0.16525 Alpha virt. eigenvalues -- 0.16702 0.17386 0.18139 0.18463 0.19072 Alpha virt. eigenvalues -- 0.19186 0.19827 0.20331 0.21159 0.21237 Alpha virt. eigenvalues -- 0.21366 0.21648 0.22406 0.23089 0.23379 Alpha virt. eigenvalues -- 0.24186 0.24384 0.24946 0.25658 0.25836 Alpha virt. eigenvalues -- 0.26435 0.26875 0.27055 0.27880 0.28434 Alpha virt. eigenvalues -- 0.28812 0.29196 0.29894 0.31020 0.31097 Alpha virt. eigenvalues -- 0.31576 0.32277 0.32625 0.33578 0.34373 Alpha virt. eigenvalues -- 0.34542 0.35493 0.35822 0.36379 0.36880 Alpha virt. eigenvalues -- 0.37805 0.39279 0.40472 0.41096 0.41594 Alpha virt. eigenvalues -- 0.42667 0.43510 0.44149 0.44582 0.45245 Alpha virt. eigenvalues -- 0.47054 0.47295 0.48706 0.49475 0.51227 Alpha virt. eigenvalues -- 0.51336 0.52090 0.52574 0.52971 0.54070 Alpha virt. eigenvalues -- 0.54996 0.55639 0.56123 0.57935 0.58275 Alpha virt. eigenvalues -- 0.58732 0.59032 0.60273 0.60291 0.60880 Alpha virt. eigenvalues -- 0.61084 0.62471 0.63747 0.64930 0.65429 Alpha virt. eigenvalues -- 0.66143 0.66826 0.66877 0.67436 0.68368 Alpha virt. eigenvalues -- 0.69315 0.69910 0.70444 0.71156 0.72391 Alpha virt. eigenvalues -- 0.72651 0.73236 0.74024 0.75421 0.76198 Alpha virt. eigenvalues -- 0.77301 0.79026 0.80374 0.80885 0.83097 Alpha virt. eigenvalues -- 0.84533 0.87645 0.88992 0.89420 0.91637 Alpha virt. eigenvalues -- 0.92343 0.92974 0.94798 0.96358 0.96434 Alpha virt. eigenvalues -- 0.96777 0.97589 1.00049 1.00391 1.01812 Alpha virt. eigenvalues -- 1.02833 1.04455 1.05803 1.06681 1.07468 Alpha virt. eigenvalues -- 1.08495 1.09309 1.10251 1.11607 1.12355 Alpha virt. eigenvalues -- 1.12974 1.14520 1.14679 1.17363 1.18971 Alpha virt. eigenvalues -- 1.20187 1.20941 1.21651 1.22274 1.23197 Alpha virt. eigenvalues -- 1.23432 1.25528 1.25915 1.26303 1.27841 Alpha virt. eigenvalues -- 1.27859 1.28852 1.30486 1.31452 1.32374 Alpha virt. eigenvalues -- 1.32723 1.33427 1.34917 1.36138 1.36772 Alpha virt. eigenvalues -- 1.40230 1.42008 1.43514 1.43729 1.45331 Alpha virt. eigenvalues -- 1.46299 1.47743 1.49113 1.50839 1.52493 Alpha virt. eigenvalues -- 1.56535 1.57802 1.60643 1.61694 1.62646 Alpha virt. eigenvalues -- 1.65551 1.66337 1.67564 1.69263 1.70893 Alpha virt. eigenvalues -- 1.72516 1.73509 1.75771 1.76378 1.77582 Alpha virt. eigenvalues -- 1.79632 1.81203 1.81752 1.83659 1.84643 Alpha virt. eigenvalues -- 1.84734 1.86733 1.89365 1.90253 1.91595 Alpha virt. eigenvalues -- 1.93240 1.95766 1.97549 1.98658 2.02688 Alpha virt. eigenvalues -- 2.04667 2.06891 2.09404 2.12994 2.13613 Alpha virt. eigenvalues -- 2.15431 2.16573 2.18555 2.19233 2.20380 Alpha virt. eigenvalues -- 2.20725 2.21507 2.22121 2.22817 2.23767 Alpha virt. eigenvalues -- 2.24321 2.25120 2.26663 2.28726 2.30537 Alpha virt. eigenvalues -- 2.31245 2.31823 2.32616 2.34385 2.34957 Alpha virt. eigenvalues -- 2.36388 2.36856 2.37543 2.38487 2.39978 Alpha virt. eigenvalues -- 2.41637 2.43123 2.46458 2.48617 2.49512 Alpha virt. eigenvalues -- 2.50798 2.51198 2.54842 2.57116 2.59479 Alpha virt. eigenvalues -- 2.60816 2.61524 2.64687 2.69148 2.69527 Alpha virt. eigenvalues -- 2.69983 2.71743 2.71915 2.78064 2.79257 Alpha virt. eigenvalues -- 2.80452 2.81338 2.82793 2.85575 2.89434 Alpha virt. eigenvalues -- 2.90152 2.90907 2.93701 2.96509 2.99591 Alpha virt. eigenvalues -- 3.03789 3.06665 3.13684 3.15493 3.19767 Alpha virt. eigenvalues -- 3.21371 3.23642 3.24957 3.27375 3.28627 Alpha virt. eigenvalues -- 3.29504 3.30164 3.32641 3.33133 3.33445 Alpha virt. eigenvalues -- 3.35817 3.37336 3.38632 3.39170 3.41914 Alpha virt. eigenvalues -- 3.42789 3.43746 3.44910 3.46389 3.46631 Alpha virt. eigenvalues -- 3.47737 3.48421 3.49104 3.50214 3.52360 Alpha virt. eigenvalues -- 3.54094 3.54923 3.55427 3.57798 3.59799 Alpha virt. eigenvalues -- 3.60346 3.61286 3.64816 3.65407 3.66441 Alpha virt. eigenvalues -- 3.67732 3.68932 3.70823 3.71187 3.74228 Alpha virt. eigenvalues -- 3.78643 3.79245 3.81815 3.88582 3.90298 Alpha virt. eigenvalues -- 3.93884 3.96168 3.97731 4.04326 4.09840 Alpha virt. eigenvalues -- 4.13364 4.14106 4.14551 4.16477 4.18544 Alpha virt. eigenvalues -- 4.19293 4.20248 4.20617 4.21317 4.23911 Alpha virt. eigenvalues -- 4.24933 4.32921 4.43049 4.44358 4.47437 Alpha virt. eigenvalues -- 4.57307 5.09113 5.12842 5.16628 5.25589 Alpha virt. eigenvalues -- 5.29031 5.35353 5.50642 5.53053 5.56943 Alpha virt. eigenvalues -- 5.80313 5.83050 5.99889 6.82697 6.87307 Alpha virt. eigenvalues -- 6.94547 7.01607 7.01872 7.05957 7.06426 Alpha virt. eigenvalues -- 7.11450 7.11741 7.16648 7.19375 7.21869 Alpha virt. eigenvalues -- 7.22913 7.25290 7.30168 7.31533 7.44559 Alpha virt. eigenvalues -- 7.51573 7.55580 7.63145 23.83487 23.87962 Alpha virt. eigenvalues -- 23.89313 23.90345 23.93279 24.02242 24.04070 Alpha virt. eigenvalues -- 24.07666 24.13175 50.00250 50.02134 50.07615 Alpha virt. eigenvalues -- 50.12142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.844912 -0.153549 -0.073593 0.046617 -0.199792 -0.069617 2 C -0.153549 5.797556 0.338855 -0.379724 0.813921 -0.565218 3 O -0.073593 0.338855 8.168857 0.085922 -0.186761 0.086718 4 C 0.046617 -0.379724 0.085922 6.394021 -1.805969 1.060608 5 C -0.199792 0.813921 -0.186761 -1.805969 14.788007 -6.116336 6 C -0.069617 -0.565218 0.086718 1.060608 -6.116336 10.556501 7 O -0.001837 -0.021746 0.000220 -0.018493 -0.381410 0.723616 8 C -0.011953 0.002849 -0.000715 -0.010452 -0.337889 -0.116561 9 C 0.010887 0.009178 0.000832 0.004005 0.186589 -0.370605 10 O 0.005695 0.012603 -0.000081 0.025035 -0.287115 0.455429 11 H -0.000018 0.000770 -0.000001 0.006631 -0.041784 -0.006792 12 H -0.000449 -0.001466 -0.000005 -0.007030 0.005993 0.003052 13 H -0.000018 -0.000458 0.000004 0.006901 -0.026666 0.009596 14 H 0.000887 0.015078 -0.000095 -0.007254 0.124523 -0.084720 15 O -0.001479 -0.001226 -0.000966 0.045190 -0.466676 0.317191 16 C -0.004600 -0.021124 -0.000241 0.015364 -0.787816 0.062141 17 C -0.000267 -0.003810 -0.000098 -0.005134 -0.108886 0.096546 18 H 0.000000 0.000002 -0.000000 0.000095 0.001300 0.006380 19 H -0.000002 0.000027 0.000000 -0.000514 0.001958 -0.007980 20 H -0.000000 -0.000044 0.000000 -0.000451 -0.003578 -0.003136 21 H -0.000000 0.000105 0.000001 -0.002769 0.028679 -0.030647 22 H 0.000019 -0.000061 0.000001 -0.000268 -0.003613 0.003082 23 H -0.000836 0.011647 0.002509 -0.111258 0.475101 -0.037509 24 H 0.005112 -0.006653 0.004288 -0.077951 0.406771 -0.002198 25 H -0.032529 -0.015506 -0.003346 0.391863 -0.092528 0.088433 26 H 0.038946 -0.095557 0.000368 0.457418 -0.102503 0.026291 27 H 0.450832 -0.072400 0.004656 0.001066 -0.000809 -0.001053 28 H 0.368862 -0.031763 0.001745 0.014891 -0.000801 0.007088 29 H 0.366278 -0.036955 0.002484 0.020870 0.001989 0.006047 7 8 9 10 11 12 1 C -0.001837 -0.011953 0.010887 0.005695 -0.000018 -0.000449 2 C -0.021746 0.002849 0.009178 0.012603 0.000770 -0.001466 3 O 0.000220 -0.000715 0.000832 -0.000081 -0.000001 -0.000005 4 C -0.018493 -0.010452 0.004005 0.025035 0.006631 -0.007030 5 C -0.381410 -0.337889 0.186589 -0.287115 -0.041784 0.005993 6 C 0.723616 -0.116561 -0.370605 0.455429 -0.006792 0.003052 7 O 8.054590 0.312224 -0.124547 -0.024017 -0.005154 0.008658 8 C 0.312224 5.514634 -0.159006 -0.082620 -0.056484 -0.007930 9 C -0.124547 -0.159006 5.457986 0.245195 0.447972 0.382827 10 O -0.024017 -0.082620 0.245195 8.098632 -0.064084 -0.043405 11 H -0.005154 -0.056484 0.447972 -0.064084 0.616286 -0.046595 12 H 0.008658 -0.007930 0.382827 -0.043405 -0.046595 0.589444 13 H -0.042764 0.391406 -0.002497 0.008541 -0.006450 0.003273 14 H -0.069217 0.402368 -0.057733 -0.005732 0.006573 -0.006695 15 O -0.018854 0.046727 0.033127 -0.016843 0.006214 -0.001956 16 C -0.035401 0.090186 -0.046834 -0.032659 0.020553 0.006327 17 C -0.002846 0.025173 -0.036480 0.022126 0.001536 0.001052 18 H 0.000151 0.000334 -0.000582 0.000194 -0.000059 0.000002 19 H 0.000251 0.000442 -0.000911 -0.000164 0.000034 0.000001 20 H -0.000249 -0.000366 0.000408 -0.000005 -0.000020 0.000001 21 H -0.001630 0.004353 -0.024214 0.004424 -0.000648 0.000465 22 H -0.005244 -0.005442 -0.000228 -0.005245 -0.000828 -0.000043 23 H -0.002501 0.001753 -0.000498 0.006235 0.000061 0.000007 24 H 0.006197 -0.006540 0.008267 0.000444 -0.000030 -0.000050 25 H 0.000886 0.000317 -0.005881 -0.005719 0.000012 0.000575 26 H -0.000151 -0.021270 0.012053 -0.000278 -0.000054 -0.000145 27 H -0.000003 0.000072 -0.000030 0.000003 0.000000 -0.000000 28 H -0.000183 -0.000633 0.000488 0.000040 0.000000 -0.000001 29 H 0.000052 0.000439 -0.000557 -0.000111 0.000000 0.000001 13 14 15 16 17 18 1 C -0.000018 0.000887 -0.001479 -0.004600 -0.000267 0.000000 2 C -0.000458 0.015078 -0.001226 -0.021124 -0.003810 0.000002 3 O 0.000004 -0.000095 -0.000966 -0.000241 -0.000098 -0.000000 4 C 0.006901 -0.007254 0.045190 0.015364 -0.005134 0.000095 5 C -0.026666 0.124523 -0.466676 -0.787816 -0.108886 0.001300 6 C 0.009596 -0.084720 0.317191 0.062141 0.096546 0.006380 7 O -0.042764 -0.069217 -0.018854 -0.035401 -0.002846 0.000151 8 C 0.391406 0.402368 0.046727 0.090186 0.025173 0.000334 9 C -0.002497 -0.057733 0.033127 -0.046834 -0.036480 -0.000582 10 O 0.008541 -0.005732 -0.016843 -0.032659 0.022126 0.000194 11 H -0.006450 0.006573 0.006214 0.020553 0.001536 -0.000059 12 H 0.003273 -0.006695 -0.001956 0.006327 0.001052 0.000002 13 H 0.584017 -0.047326 0.000525 0.004248 -0.001334 -0.000001 14 H -0.047326 0.644604 -0.003882 -0.015404 0.000137 0.000001 15 O 0.000525 -0.003882 8.399729 0.210601 -0.076282 0.011088 16 C 0.004248 -0.015404 0.210601 5.549269 0.040133 -0.058173 17 C -0.001334 0.000137 -0.076282 0.040133 5.404381 0.412952 18 H -0.000001 0.000001 0.011088 -0.058173 0.412952 0.567941 19 H -0.000002 -0.000000 0.000240 -0.030920 0.412702 -0.028902 20 H 0.000001 0.000000 -0.001874 -0.044101 0.428582 -0.028225 21 H -0.000080 -0.000029 -0.041727 0.406565 -0.012147 -0.002945 22 H 0.000818 0.000161 -0.036853 0.392782 -0.008663 -0.003392 23 H -0.000032 0.000305 0.002700 -0.001264 -0.000373 0.000001 24 H 0.000065 -0.000259 0.002252 0.003561 -0.000309 0.000002 25 H 0.000030 -0.001269 0.000075 0.001666 0.000036 0.000000 26 H 0.000599 -0.001293 -0.000022 0.000452 -0.000061 -0.000000 27 H -0.000000 -0.000002 -0.000000 -0.000002 0.000000 0.000000 28 H -0.000001 0.000042 0.000004 0.000043 0.000001 0.000000 29 H 0.000000 -0.000028 0.000005 0.000073 0.000002 0.000000 19 20 21 22 23 24 1 C -0.000002 -0.000000 -0.000000 0.000019 -0.000836 0.005112 2 C 0.000027 -0.000044 0.000105 -0.000061 0.011647 -0.006653 3 O 0.000000 0.000000 0.000001 0.000001 0.002509 0.004288 4 C -0.000514 -0.000451 -0.002769 -0.000268 -0.111258 -0.077951 5 C 0.001958 -0.003578 0.028679 -0.003613 0.475101 0.406771 6 C -0.007980 -0.003136 -0.030647 0.003082 -0.037509 -0.002198 7 O 0.000251 -0.000249 -0.001630 -0.005244 -0.002501 0.006197 8 C 0.000442 -0.000366 0.004353 -0.005442 0.001753 -0.006540 9 C -0.000911 0.000408 -0.024214 -0.000228 -0.000498 0.008267 10 O -0.000164 -0.000005 0.004424 -0.005245 0.006235 0.000444 11 H 0.000034 -0.000020 -0.000648 -0.000828 0.000061 -0.000030 12 H 0.000001 0.000001 0.000465 -0.000043 0.000007 -0.000050 13 H -0.000002 0.000001 -0.000080 0.000818 -0.000032 0.000065 14 H -0.000000 0.000000 -0.000029 0.000161 0.000305 -0.000259 15 O 0.000240 -0.001874 -0.041727 -0.036853 0.002700 0.002252 16 C -0.030920 -0.044101 0.406565 0.392782 -0.001264 0.003561 17 C 0.412702 0.428582 -0.012147 -0.008663 -0.000373 -0.000309 18 H -0.028902 -0.028225 -0.002945 -0.003392 0.000001 0.000002 19 H 0.559407 -0.030405 0.007540 -0.009057 -0.000013 -0.000002 20 H -0.030405 0.556768 -0.008587 0.007649 -0.000001 -0.000007 21 H 0.007540 -0.008587 0.610657 -0.060809 -0.000066 0.000112 22 H -0.009057 0.007649 -0.060809 0.612613 0.000148 -0.000003 23 H -0.000013 -0.000001 -0.000066 0.000148 0.535625 -0.029421 24 H -0.000002 -0.000007 0.000112 -0.000003 -0.029421 0.529726 25 H -0.000000 0.000000 -0.000009 0.000015 0.007222 -0.005071 26 H 0.000000 -0.000000 0.000013 -0.000020 -0.006394 0.007929 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.000002 0.000006 28 H 0.000000 -0.000000 -0.000000 -0.000000 0.000030 -0.000021 29 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000009 -0.000015 25 26 27 28 29 1 C -0.032529 0.038946 0.450832 0.368862 0.366278 2 C -0.015506 -0.095557 -0.072400 -0.031763 -0.036955 3 O -0.003346 0.000368 0.004656 0.001745 0.002484 4 C 0.391863 0.457418 0.001066 0.014891 0.020870 5 C -0.092528 -0.102503 -0.000809 -0.000801 0.001989 6 C 0.088433 0.026291 -0.001053 0.007088 0.006047 7 O 0.000886 -0.000151 -0.000003 -0.000183 0.000052 8 C 0.000317 -0.021270 0.000072 -0.000633 0.000439 9 C -0.005881 0.012053 -0.000030 0.000488 -0.000557 10 O -0.005719 -0.000278 0.000003 0.000040 -0.000111 11 H 0.000012 -0.000054 0.000000 0.000000 0.000000 12 H 0.000575 -0.000145 -0.000000 -0.000001 0.000001 13 H 0.000030 0.000599 -0.000000 -0.000001 0.000000 14 H -0.001269 -0.001293 -0.000002 0.000042 -0.000028 15 O 0.000075 -0.000022 -0.000000 0.000004 0.000005 16 C 0.001666 0.000452 -0.000002 0.000043 0.000073 17 C 0.000036 -0.000061 0.000000 0.000001 0.000002 18 H 0.000000 -0.000000 0.000000 0.000000 0.000000 19 H -0.000000 0.000000 0.000000 0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000009 0.000013 0.000000 -0.000000 -0.000000 22 H 0.000015 -0.000020 -0.000000 -0.000000 -0.000000 23 H 0.007222 -0.006394 -0.000002 0.000030 -0.000009 24 H -0.005071 0.007929 0.000006 -0.000021 -0.000015 25 H 0.562887 -0.042856 -0.000161 0.000219 0.001734 26 H -0.042856 0.602362 0.000103 0.001123 -0.000612 27 H -0.000161 0.000103 0.516221 -0.023963 -0.024909 28 H 0.000219 0.001123 -0.023963 0.551932 -0.027801 29 H 0.001734 -0.000612 -0.024909 -0.027801 0.557339 Mulliken charges: 1 1 C -0.588507 2 C 0.404667 3 O -0.431559 4 C -0.149229 5 C 0.116101 6 C -0.096346 7 O -0.350597 8 C 0.024582 9 C 0.030789 10 O -0.316517 11 H 0.122357 12 H 0.114094 13 H 0.117603 14 H 0.106259 15 O -0.407027 16 C 0.274574 17 C -0.588668 18 H 0.121836 19 H 0.126267 20 H 0.127640 21 H 0.123389 22 H 0.122479 23 H 0.146835 24 H 0.153799 25 H 0.148904 26 H 0.123557 27 H 0.150376 28 H 0.138659 29 H 0.133683 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165789 2 C 0.404667 3 O -0.431559 4 C 0.123232 5 C 0.416735 6 C -0.096346 7 O -0.350597 8 C 0.248444 9 C 0.267240 10 O -0.316517 15 O -0.407027 16 C 0.520443 17 C -0.212925 Electronic spatial extent (au): = 3252.4844 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6154 Y= 4.9767 Z= 0.1748 Tot= 5.0177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4544 YY= -81.0444 ZZ= -82.0884 XY= -6.9581 XZ= -1.7999 YZ= -0.6930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7414 YY= -1.8487 ZZ= -2.8927 XY= -6.9581 XZ= -1.7999 YZ= -0.6930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9504 YYY= 27.4888 ZZZ= -0.2459 XYY= 25.3627 XXY= 32.5323 XXZ= 2.8660 XZZ= -5.3235 YZZ= -0.3436 YYZ= 0.3543 XYZ= 3.1729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3096.4935 YYYY= -858.4921 ZZZZ= -270.2450 XXXY= -85.8815 XXXZ= -16.3524 YYYX= -6.5673 YYYZ= -0.4515 ZZZX= 1.2046 ZZZY= -0.2426 XXYY= -753.5298 XXZZ= -575.4644 YYZZ= -174.0860 XXYZ= -6.9760 YYXZ= -1.8652 ZZXY= 3.7304 N-N= 8.737246350803D+02 E-N=-3.275552388463D+03 KE= 6.505754645659D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004133037 0.000817675 -0.013167029 2 6 0.003193542 0.000155298 -0.000568656 3 8 -0.000235622 -0.000128299 0.000966473 4 6 -0.009672629 -0.001691828 0.001860835 5 6 0.011725929 -0.000231455 0.011737427 6 6 0.020723361 -0.001946721 0.014801307 7 8 0.000299297 0.005362818 0.007607561 8 6 -0.015282137 -0.004721115 -0.017728634 9 6 -0.021839164 0.009775243 -0.003654276 10 8 0.004472898 -0.006991842 -0.000732403 11 1 0.005137880 0.000255926 -0.011970062 12 1 0.004776196 -0.010318529 0.010673494 13 1 0.013783131 0.007711793 0.000241459 14 1 -0.011070307 0.000330003 0.010442136 15 8 0.006182492 -0.000401163 -0.025621827 16 6 -0.013526879 0.002276100 0.011260008 17 6 0.004064594 -0.003795967 0.006878414 18 1 0.009508490 -0.000307718 -0.009556999 19 1 -0.003219457 0.013630819 -0.000906080 20 1 -0.010326381 -0.007171490 -0.006378781 21 1 0.001498989 -0.012999750 -0.002130923 22 1 0.009129813 0.008874544 0.003479199 23 1 -0.007316640 0.013958048 -0.000115134 24 1 -0.009021796 -0.011558691 -0.004982537 25 1 0.003673656 -0.011385995 0.000295455 26 1 0.006038942 0.010975666 0.002825304 27 1 -0.013326084 -0.000742847 0.007940202 28 1 0.002582233 0.011818462 0.003241462 29 1 0.003912616 -0.011548983 0.003262605 ------------------------------------------------------------------- Cartesian Forces: Max 0.025621827 RMS 0.008844661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022191414 RMS 0.006002828 Search for a local minimum. Step number 1 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00277 0.00308 0.00493 0.00515 Eigenvalues --- 0.00538 0.00977 0.01339 0.01453 0.01478 Eigenvalues --- 0.03413 0.03939 0.04763 0.04804 0.05059 Eigenvalues --- 0.05268 0.05355 0.05453 0.05498 0.05704 Eigenvalues --- 0.05931 0.06101 0.07174 0.07200 0.07274 Eigenvalues --- 0.07932 0.08361 0.09557 0.10056 0.11003 Eigenvalues --- 0.11077 0.11111 0.11213 0.12236 0.12445 Eigenvalues --- 0.12922 0.13625 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16580 0.20044 Eigenvalues --- 0.21954 0.22018 0.22077 0.22165 0.25000 Eigenvalues --- 0.25000 0.25000 0.28121 0.28539 0.28790 Eigenvalues --- 0.29001 0.30305 0.30635 0.31776 0.31896 Eigenvalues --- 0.31905 0.31907 0.31918 0.31941 0.31959 Eigenvalues --- 0.31989 0.32092 0.32094 0.32107 0.32130 Eigenvalues --- 0.32146 0.32198 0.32216 0.32223 0.38202 Eigenvalues --- 0.39540 0.41472 0.42709 0.42760 0.43297 Eigenvalues --- 0.99875 RFO step: Lambda=-1.92510543D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13239749 RMS(Int)= 0.00267696 Iteration 2 RMS(Cart)= 0.00531444 RMS(Int)= 0.00033758 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00033753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86716 -0.00128 0.00000 -0.00392 -0.00392 2.86324 R2 2.10483 -0.01531 0.00000 -0.04486 -0.04486 2.05997 R3 2.10450 -0.01215 0.00000 -0.03557 -0.03557 2.06893 R4 2.10438 -0.01218 0.00000 -0.03568 -0.03568 2.06870 R5 2.28689 0.00030 0.00000 0.00029 0.00029 2.28718 R6 2.87360 -0.00051 0.00000 -0.00159 -0.00159 2.87201 R7 2.90443 -0.00684 0.00000 -0.02225 -0.02225 2.88217 R8 2.10648 -0.01163 0.00000 -0.03418 -0.03418 2.07230 R9 2.10577 -0.01244 0.00000 -0.03651 -0.03651 2.06927 R10 2.91875 -0.00970 0.00000 -0.03228 -0.03228 2.88647 R11 2.10920 -0.01549 0.00000 -0.04572 -0.04572 2.06347 R12 2.10863 -0.01541 0.00000 -0.04543 -0.04543 2.06320 R13 2.68898 0.00340 0.00000 0.00584 0.00607 2.69505 R14 2.69124 0.00138 0.00000 0.00123 0.00157 2.69281 R15 2.69602 -0.02219 0.00000 -0.05114 -0.05114 2.64488 R16 2.66446 0.01241 0.00000 0.02870 0.02855 2.69301 R17 2.87643 -0.00361 0.00000 -0.01047 -0.01089 2.86554 R18 2.11034 -0.01577 0.00000 -0.04663 -0.04663 2.06371 R19 2.11255 -0.01383 0.00000 -0.04102 -0.04102 2.07153 R20 2.66700 0.01200 0.00000 0.02767 0.02770 2.69471 R21 2.11015 -0.01248 0.00000 -0.03689 -0.03689 2.07326 R22 2.10994 -0.01557 0.00000 -0.04599 -0.04599 2.06395 R23 2.67966 0.00389 0.00000 0.00870 0.00870 2.68837 R24 2.90001 -0.00995 0.00000 -0.03218 -0.03218 2.86783 R25 2.11018 -0.01294 0.00000 -0.03825 -0.03825 2.07192 R26 2.10951 -0.01304 0.00000 -0.03850 -0.03850 2.07101 R27 2.10607 -0.01332 0.00000 -0.03912 -0.03912 2.06695 R28 2.10676 -0.01400 0.00000 -0.04116 -0.04116 2.06560 R29 2.10672 -0.01406 0.00000 -0.04134 -0.04134 2.06538 A1 1.93781 -0.00359 0.00000 -0.01662 -0.01659 1.92123 A2 1.91719 0.00135 0.00000 0.00568 0.00571 1.92290 A3 1.92573 0.00159 0.00000 0.00730 0.00733 1.93306 A4 1.88799 0.00187 0.00000 0.01349 0.01353 1.90152 A5 1.89211 0.00187 0.00000 0.01401 0.01405 1.90615 A6 1.90216 -0.00310 0.00000 -0.02398 -0.02397 1.87820 A7 2.11606 0.00203 0.00000 0.00755 0.00754 2.12361 A8 2.03078 -0.00190 0.00000 -0.00705 -0.00705 2.02372 A9 2.13634 -0.00014 0.00000 -0.00050 -0.00051 2.13584 A10 1.98746 -0.00335 0.00000 -0.01139 -0.01136 1.97609 A11 1.87468 0.00045 0.00000 -0.00336 -0.00333 1.87135 A12 1.87749 0.00034 0.00000 0.00139 0.00143 1.87891 A13 1.92104 0.00179 0.00000 0.00961 0.00957 1.93061 A14 1.91498 0.00295 0.00000 0.02213 0.02212 1.93710 A15 1.88492 -0.00228 0.00000 -0.01991 -0.02000 1.86492 A16 1.97795 0.00577 0.00000 0.02732 0.02730 2.00525 A17 1.90205 0.00003 0.00000 0.01078 0.01089 1.91294 A18 1.91170 -0.00071 0.00000 0.00350 0.00365 1.91535 A19 1.89664 -0.00301 0.00000 -0.01720 -0.01754 1.87911 A20 1.89930 -0.00269 0.00000 -0.01678 -0.01698 1.88231 A21 1.87333 0.00034 0.00000 -0.00970 -0.00999 1.86334 A22 1.92276 0.01191 0.00000 0.06648 0.06633 1.98909 A23 1.90740 0.00644 0.00000 0.03704 0.03704 1.94445 A24 1.89666 -0.01551 0.00000 -0.07574 -0.07496 1.82170 A25 1.88606 -0.01026 0.00000 -0.04396 -0.04508 1.84099 A26 1.91270 0.00181 0.00000 -0.00368 -0.00257 1.91013 A27 1.93838 0.00600 0.00000 0.02192 0.02213 1.96051 A28 1.86529 0.00863 0.00000 0.04297 0.04353 1.90882 A29 1.79963 -0.00422 0.00000 -0.01145 -0.01165 1.78799 A30 1.91697 0.00273 0.00000 0.00177 0.00176 1.91873 A31 1.89499 0.00249 0.00000 0.03411 0.03425 1.92924 A32 1.98498 0.00046 0.00000 0.00499 0.00534 1.99032 A33 1.94306 0.00047 0.00000 -0.01023 -0.01048 1.93258 A34 1.91914 -0.00178 0.00000 -0.01629 -0.01642 1.90271 A35 1.79505 -0.00147 0.00000 -0.00582 -0.00625 1.78880 A36 1.94934 -0.00020 0.00000 -0.00697 -0.00672 1.94263 A37 1.97949 0.00051 0.00000 0.00514 0.00509 1.98459 A38 1.90954 -0.00013 0.00000 0.01371 0.01390 1.92345 A39 1.91523 0.00231 0.00000 0.00453 0.00462 1.91985 A40 1.91140 -0.00094 0.00000 -0.00925 -0.00932 1.90208 A41 1.87310 0.00775 0.00000 0.03554 0.03618 1.90928 A42 2.02619 0.00356 0.00000 0.01322 0.01322 2.03941 A43 1.89019 -0.00285 0.00000 -0.00992 -0.00989 1.88030 A44 1.91135 0.00088 0.00000 0.00560 0.00563 1.91697 A45 1.92912 -0.00012 0.00000 -0.00511 -0.00507 1.92405 A46 1.90772 0.00206 0.00000 0.01389 0.01387 1.92159 A47 1.90464 0.00230 0.00000 0.01266 0.01263 1.91727 A48 1.92045 -0.00223 0.00000 -0.01671 -0.01678 1.90367 A49 1.93642 -0.00261 0.00000 -0.01450 -0.01453 1.92189 A50 1.93706 -0.00031 0.00000 -0.00111 -0.00111 1.93595 A51 1.94093 -0.00082 0.00000 -0.00527 -0.00531 1.93563 A52 1.87881 0.00174 0.00000 0.01103 0.01102 1.88984 A53 1.88213 0.00162 0.00000 0.00787 0.00781 1.88994 A54 1.88606 0.00058 0.00000 0.00315 0.00315 1.88921 D1 -0.05903 0.00003 0.00000 0.00006 0.00007 -0.05896 D2 3.08176 -0.00011 0.00000 -0.00597 -0.00598 3.07578 D3 2.02847 0.00095 0.00000 0.01000 0.01000 2.03848 D4 -1.11392 0.00080 0.00000 0.00397 0.00395 -1.10997 D5 -2.15725 -0.00102 0.00000 -0.01149 -0.01147 -2.16872 D6 0.98353 -0.00117 0.00000 -0.01752 -0.01752 0.96602 D7 2.99020 0.00069 0.00000 0.01550 0.01548 3.00567 D8 -1.16119 0.00111 0.00000 0.01791 0.01791 -1.14328 D9 0.86408 -0.00114 0.00000 -0.00625 -0.00625 0.85782 D10 -0.15221 0.00054 0.00000 0.00939 0.00939 -0.14283 D11 1.97959 0.00096 0.00000 0.01181 0.01182 1.99141 D12 -2.27833 -0.00129 0.00000 -0.01236 -0.01234 -2.29067 D13 3.12840 -0.00053 0.00000 -0.01887 -0.01891 3.10949 D14 -1.04068 -0.00052 0.00000 -0.01503 -0.01493 -1.05561 D15 1.00396 -0.00050 0.00000 -0.01852 -0.01859 0.98538 D16 1.02236 -0.00011 0.00000 -0.01373 -0.01373 1.00863 D17 3.13647 -0.00011 0.00000 -0.00989 -0.00975 3.12672 D18 -1.10207 -0.00008 0.00000 -0.01338 -0.01341 -1.11549 D19 -1.04954 -0.00021 0.00000 -0.00873 -0.00879 -1.05834 D20 1.06456 -0.00021 0.00000 -0.00489 -0.00481 1.05975 D21 3.10921 -0.00018 0.00000 -0.00838 -0.00847 3.10073 D22 1.04590 -0.00044 0.00000 -0.00169 -0.00045 1.04545 D23 -1.02381 0.00105 0.00000 -0.01033 -0.01137 -1.03518 D24 3.14159 -0.00066 0.00000 -0.01305 -0.01329 3.12831 D25 -1.07125 -0.00214 0.00000 -0.02116 -0.01973 -1.09098 D26 -3.14096 -0.00065 0.00000 -0.02979 -0.03065 3.11158 D27 1.02444 -0.00236 0.00000 -0.03252 -0.03257 0.99188 D28 -3.10592 0.00059 0.00000 0.00905 0.01015 -3.09578 D29 1.10755 0.00207 0.00000 0.00042 -0.00077 1.10678 D30 -1.01023 0.00036 0.00000 -0.00231 -0.00269 -1.01292 D31 -1.85535 -0.00752 0.00000 -0.08475 -0.08379 -1.93914 D32 0.22740 0.00100 0.00000 -0.02779 -0.02814 0.19925 D33 2.34187 0.00310 0.00000 -0.03024 -0.02984 2.31203 D34 2.26628 0.01064 0.00000 0.09081 0.09002 2.35630 D35 0.17385 -0.00138 0.00000 0.01519 0.01568 0.18953 D36 -1.92460 -0.00069 0.00000 0.03446 0.03452 -1.89008 D37 3.03162 -0.00070 0.00000 0.01657 0.01616 3.04777 D38 -1.14964 0.00543 0.00000 0.04916 0.04972 -1.09992 D39 0.93293 -0.00239 0.00000 0.00597 0.00581 0.93874 D40 -0.50337 -0.00182 0.00000 0.02525 0.02599 -0.47738 D41 -2.62487 -0.00132 0.00000 0.02501 0.02545 -2.59942 D42 1.55928 -0.00231 0.00000 0.02290 0.02313 1.58240 D43 0.60094 -0.00356 0.00000 -0.03497 -0.03485 0.56608 D44 -1.44507 -0.00248 0.00000 -0.04452 -0.04452 -1.48959 D45 2.66806 -0.00145 0.00000 -0.03059 -0.03068 2.63738 D46 2.67576 -0.00269 0.00000 -0.03753 -0.03740 2.63837 D47 0.62975 -0.00161 0.00000 -0.04708 -0.04706 0.58270 D48 -1.54030 -0.00058 0.00000 -0.03315 -0.03322 -1.57352 D49 -1.42776 -0.00435 0.00000 -0.06377 -0.06356 -1.49132 D50 2.80942 -0.00327 0.00000 -0.07333 -0.07323 2.73619 D51 0.63937 -0.00224 0.00000 -0.05940 -0.05939 0.57998 D52 -0.46947 -0.00084 0.00000 -0.00162 -0.00194 -0.47141 D53 1.60456 -0.00191 0.00000 -0.00650 -0.00673 1.59783 D54 -2.58114 -0.00173 0.00000 -0.00657 -0.00662 -2.58775 D55 2.98785 0.00046 0.00000 0.01423 0.01425 3.00210 D56 -1.21635 0.00177 0.00000 0.02837 0.02837 -1.18798 D57 0.90223 -0.00052 0.00000 0.00793 0.00791 0.91014 D58 3.11336 0.00021 0.00000 0.00333 0.00335 3.11671 D59 -1.08172 0.00048 0.00000 0.00691 0.00692 -1.07481 D60 1.01852 0.00045 0.00000 0.00661 0.00660 1.02512 D61 1.03208 -0.00036 0.00000 -0.00560 -0.00556 1.02653 D62 3.12018 -0.00009 0.00000 -0.00202 -0.00199 3.11819 D63 -1.06276 -0.00012 0.00000 -0.00232 -0.00231 -1.06506 D64 -1.06887 -0.00029 0.00000 -0.00134 -0.00136 -1.07023 D65 1.01923 -0.00002 0.00000 0.00224 0.00221 1.02144 D66 3.11947 -0.00004 0.00000 0.00194 0.00190 3.12137 Item Value Threshold Converged? Maximum Force 0.022191 0.000450 NO RMS Force 0.006003 0.000300 NO Maximum Displacement 0.642847 0.001800 NO RMS Displacement 0.130707 0.001200 NO Predicted change in Energy=-1.066793D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151882 -0.015734 0.077553 2 6 0 0.061693 -0.014134 1.590027 3 8 0 1.052025 -0.001944 2.285713 4 6 0 -1.342020 -0.019349 2.172575 5 6 0 -1.364362 -0.207383 3.685955 6 6 0 -2.754772 -0.174487 4.317458 7 8 0 -3.637524 -1.181786 3.827535 8 6 0 -4.669739 -0.571703 3.057352 9 6 0 -4.759703 0.812561 3.669828 10 8 0 -3.412321 1.063891 4.063282 11 1 0 -5.418053 0.818120 4.547451 12 1 0 -5.094110 1.581533 2.970008 13 1 0 -5.589429 -1.154893 3.139025 14 1 0 -4.377735 -0.511025 2.002499 15 8 0 -2.521791 -0.382621 5.681756 16 6 0 -3.646104 -0.284548 6.547872 17 6 0 -3.207191 -0.737595 7.928158 18 1 0 -4.038715 -0.653559 8.633757 19 1 0 -2.876659 -1.779336 7.910282 20 1 0 -2.381738 -0.122983 8.296152 21 1 0 -3.996979 0.753510 6.585907 22 1 0 -4.459439 -0.924488 6.187280 23 1 0 -0.906259 -1.164679 3.942989 24 1 0 -0.761785 0.568168 4.162867 25 1 0 -1.812393 0.931473 1.894643 26 1 0 -1.906971 -0.811704 1.670528 27 1 0 1.193674 0.055626 -0.235294 28 1 0 -0.277897 -0.938564 -0.325343 29 1 0 -0.409606 0.823419 -0.345460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515161 0.000000 3 O 2.384621 1.210324 0.000000 4 C 2.573105 1.519802 2.396779 0.000000 5 C 3.918710 2.542419 2.800323 1.525180 0.000000 6 C 5.143018 3.923910 4.318502 2.573025 1.527455 7 O 5.457255 4.478176 5.075540 3.059328 2.477250 8 C 5.695290 4.985016 5.801606 3.487355 3.384286 9 C 6.141187 5.315530 6.029542 3.822879 3.545263 10 O 5.454829 4.398625 4.922005 3.005716 2.439805 11 H 7.190235 6.282247 6.902889 4.791184 4.269221 12 H 6.199837 5.570709 6.383622 4.156549 4.198073 13 H 6.605523 5.969581 6.794581 4.501552 4.364412 14 H 4.946530 4.486151 5.460921 3.079973 3.465059 15 O 6.220146 4.853083 4.944712 3.719970 2.313778 16 C 7.507462 6.196863 6.349667 4.952005 3.660993 17 C 8.569506 7.168047 7.107691 6.092739 4.655472 18 H 9.548641 8.175350 8.163204 7.030025 5.641984 19 H 8.581025 7.189957 7.087274 6.194671 4.754263 20 H 8.600936 7.138229 6.923204 6.212081 4.721874 21 H 7.756510 6.482354 6.674939 5.208034 4.032829 22 H 7.708364 6.511845 6.815390 5.162890 4.043559 23 H 4.169093 2.792332 2.816628 2.153145 1.091943 24 H 4.226762 2.763457 2.671823 2.154787 1.091798 25 H 2.838555 2.121123 3.037942 1.096613 2.169453 26 H 2.722134 2.125614 3.128869 1.095010 2.172918 27 H 1.090090 2.148963 2.525640 3.497599 4.689234 28 H 1.094829 2.153726 3.076291 2.866515 4.219662 29 H 1.094709 2.160955 3.121004 2.814277 4.269241 6 7 8 9 10 6 C 0.000000 7 O 1.426158 0.000000 8 C 2.326531 1.425080 0.000000 9 C 2.326680 2.293813 1.516379 0.000000 10 O 1.424976 2.269219 2.295248 1.425978 0.000000 11 H 2.851532 2.772758 2.170708 1.097122 2.077928 12 H 3.220517 3.239278 2.196393 1.092196 2.071621 13 H 3.222604 2.069952 1.092067 2.200243 3.243000 14 H 2.847157 2.080525 1.096204 2.162814 2.767528 15 O 1.399610 2.306872 3.396605 3.237988 2.346252 16 C 2.404440 2.864497 3.648838 3.275193 2.836570 17 C 3.682244 4.146999 5.088351 4.790266 4.269039 18 H 4.528626 4.851778 5.612591 5.225889 4.922524 19 H 3.936849 4.195808 5.312668 5.314625 4.813552 20 H 3.996475 4.760946 5.734224 5.285153 4.515303 21 H 2.747748 3.388687 3.828772 3.014756 2.608026 22 H 2.639058 2.512000 3.156760 3.073282 3.092164 23 H 2.130189 2.733757 3.911490 4.339715 3.355792 24 H 2.132471 3.382995 4.218243 4.035612 2.698333 25 H 2.825112 3.396032 3.431597 3.442682 2.698202 26 H 2.851500 2.790063 3.100608 3.843634 3.392522 27 H 6.030815 6.432591 6.753864 7.160002 6.380402 28 H 5.317361 5.347209 5.555672 6.254152 5.752779 29 H 5.313984 5.643951 5.627986 5.919966 5.339581 11 12 13 14 15 11 H 0.000000 12 H 1.782151 0.000000 13 H 2.430188 2.786024 0.000000 14 H 3.053796 2.414139 1.781701 0.000000 15 O 3.334181 4.222357 4.058606 4.122856 0.000000 16 C 2.890911 4.287200 4.019235 4.609446 1.422623 17 C 4.328665 5.789824 5.365164 6.044413 2.375311 18 H 4.557007 6.179607 5.731328 6.641448 3.329982 19 H 4.951172 6.373290 5.523942 6.226053 2.653879 20 H 4.915044 6.215316 6.160363 6.613973 2.630988 21 H 2.485746 3.868339 4.249576 4.769869 2.069895 22 H 2.577725 4.127201 3.259114 4.205950 2.074525 23 H 4.965194 5.101614 4.751687 4.030373 2.498973 24 H 4.678805 4.606393 5.227172 4.348211 2.511701 25 H 4.477837 3.514065 4.490814 2.945066 4.070910 26 H 4.822936 4.192145 3.979291 2.511033 4.080694 27 H 8.195790 7.220704 7.672148 6.030705 7.000587 28 H 7.297346 6.356582 6.345156 4.733953 6.436565 29 H 7.001796 5.788924 6.548734 4.799968 6.499476 16 17 18 19 20 16 C 0.000000 17 C 1.517592 0.000000 18 H 2.154351 1.093785 0.000000 19 H 2.163931 1.093067 1.772334 0.000000 20 H 2.163610 1.092950 1.772304 1.771256 0.000000 21 H 1.096414 2.156106 2.485010 3.069918 2.510415 22 H 1.095931 2.152605 2.497130 2.490922 3.067017 23 H 3.881597 4.621499 5.663641 4.472101 4.712981 24 H 3.838576 4.675729 5.676244 4.901692 4.492881 25 H 5.147207 6.413622 7.272172 6.683492 6.512707 26 H 5.204898 6.391712 7.283948 6.388359 6.678221 27 H 8.339695 9.307994 10.321865 9.288978 9.252083 28 H 7.682034 8.760218 9.720620 8.676749 8.911874 29 H 7.695488 8.872203 9.796848 9.000998 8.914171 21 22 23 24 25 21 H 0.000000 22 H 1.785623 0.000000 23 H 4.496333 4.209468 0.000000 24 H 4.046227 4.472015 1.752705 0.000000 25 H 5.178035 5.373842 3.067679 2.525986 0.000000 26 H 5.565876 5.189303 2.508006 3.070382 1.760068 27 H 8.599924 8.612071 4.832899 4.840489 3.786843 28 H 8.028702 7.739493 4.320258 4.759035 3.283300 29 H 7.804997 7.882450 4.752894 4.529260 2.645288 26 27 28 29 26 H 0.000000 27 H 3.741446 0.000000 28 H 2.579433 1.778214 0.000000 29 H 2.996654 1.781053 1.767014 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 -4.469740 0.257221 0.139560 2 6 0 -3.217743 -0.578332 -0.033839 3 8 0 -3.270892 -1.776227 -0.198482 4 6 0 -1.901423 0.180460 0.002720 5 6 0 -0.680483 -0.733537 0.012206 6 6 0 0.664564 -0.009726 0.004299 7 8 0 0.865156 0.852236 1.122651 8 6 0 0.853521 2.207659 0.682715 9 6 0 1.323404 2.088884 -0.754125 10 8 0 0.801522 0.820850 -1.145459 11 1 0 2.418758 2.083340 -0.816135 12 1 0 0.934446 2.871276 -1.409462 13 1 0 1.507685 2.810391 1.316271 14 1 0 -0.162319 2.617354 0.726116 15 8 0 1.613004 -1.038580 0.033065 16 6 0 2.978398 -0.657297 -0.086013 17 6 0 3.826396 -1.889802 0.168771 18 1 0 4.887116 -1.645335 0.061647 19 1 0 3.663380 -2.273713 1.179134 20 1 0 3.583965 -2.683723 -0.542183 21 1 0 3.169946 -0.269878 -1.093653 22 1 0 3.220583 0.119366 0.648293 23 1 0 -0.707855 -1.372251 0.897438 24 1 0 -0.709061 -1.396092 -0.855105 25 1 0 -1.882792 0.840568 -0.872763 26 1 0 -1.914811 0.826213 0.886955 27 1 0 -5.355482 -0.368942 0.031498 28 1 0 -4.480410 0.720016 1.131708 29 1 0 -4.504826 1.061988 -0.601726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3376755 0.4240970 0.3525215 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 874.2664815461 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.21D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999856 -0.000622 -0.000570 0.016964 Ang= -1.95 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. SCF Done: E(RB3LYP) = -653.683187257 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0040 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 0.002535034 0.000342223 -0.001880253 2 6 0.000059992 0.000835757 -0.000489452 3 8 0.000057341 -0.000367498 -0.000257782 4 6 -0.000777807 -0.001113676 0.003306785 5 6 -0.000423382 0.000803630 -0.003324609 6 6 0.000937513 -0.000075256 0.007933307 7 8 0.001398667 -0.002778275 -0.003011406 8 6 0.000863941 0.001421948 -0.002441573 9 6 -0.004056950 -0.000085741 0.002966235 10 8 0.002801263 0.002360507 -0.002240183 11 1 0.000350002 0.000719940 -0.001313473 12 1 0.003065515 0.000055520 0.000914227 13 1 0.002161662 -0.000633191 0.001924118 14 1 -0.000227472 -0.001337137 -0.000015999 15 8 -0.000758175 0.000578964 -0.008118425 16 6 -0.003455891 -0.000907705 0.006400108 17 6 0.000632466 -0.000482783 0.001341368 18 1 0.000394724 0.000102151 -0.000539568 19 1 -0.000217421 0.000994210 -0.000344737 20 1 -0.000658805 -0.000327635 -0.000494295 21 1 0.000209414 -0.001026242 -0.001285736 22 1 0.000959839 0.001089567 -0.000653019 23 1 -0.001073806 0.001018445 0.001169357 24 1 -0.001273680 -0.000987915 0.000191664 25 1 -0.000543114 -0.000882845 -0.000779199 26 1 -0.001045963 0.000947662 -0.000578356 27 1 -0.000627857 -0.000015112 0.000880812 28 1 -0.000657553 0.000985919 0.000316609 29 1 -0.000629498 -0.001235430 0.000423474 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118425 RMS 0.001976119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004341132 RMS 0.001185928 Search for a local minimum. Step number 2 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.58D-03 DEPred=-1.07D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9552D-01 Trust test= 8.98D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00278 0.00308 0.00493 0.00515 Eigenvalues --- 0.00538 0.00993 0.01339 0.01452 0.01514 Eigenvalues --- 0.03257 0.03945 0.04698 0.04725 0.05076 Eigenvalues --- 0.05182 0.05358 0.05505 0.05593 0.05758 Eigenvalues --- 0.05841 0.06202 0.07186 0.07262 0.07426 Eigenvalues --- 0.07617 0.08580 0.09531 0.10199 0.10932 Eigenvalues --- 0.10962 0.11078 0.11148 0.12430 0.12547 Eigenvalues --- 0.12886 0.13604 0.15938 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16292 0.21564 Eigenvalues --- 0.21931 0.22007 0.22174 0.23316 0.24564 Eigenvalues --- 0.24999 0.25046 0.27434 0.28582 0.28794 Eigenvalues --- 0.29095 0.30235 0.30629 0.31206 0.31830 Eigenvalues --- 0.31899 0.31907 0.31913 0.31936 0.31958 Eigenvalues --- 0.31979 0.32076 0.32094 0.32113 0.32128 Eigenvalues --- 0.32180 0.32210 0.32220 0.32352 0.38472 Eigenvalues --- 0.39434 0.40732 0.42702 0.42754 0.43848 Eigenvalues --- 0.99876 RFO step: Lambda=-1.59887809D-03 EMin= 2.30101515D-03 Quartic linear search produced a step of 0.00303. Iteration 1 RMS(Cart)= 0.04841567 RMS(Int)= 0.00066273 Iteration 2 RMS(Cart)= 0.00106871 RMS(Int)= 0.00006628 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00006628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86324 0.00030 -0.00001 0.00074 0.00073 2.86397 R2 2.05997 -0.00085 -0.00014 -0.00519 -0.00533 2.05464 R3 2.06893 -0.00069 -0.00011 -0.00416 -0.00426 2.06466 R4 2.06870 -0.00079 -0.00011 -0.00446 -0.00457 2.06413 R5 2.28718 -0.00011 0.00000 -0.00009 -0.00009 2.28709 R6 2.87201 0.00107 -0.00000 0.00342 0.00341 2.87542 R7 2.88217 -0.00102 -0.00007 -0.00479 -0.00485 2.87732 R8 2.07230 -0.00033 -0.00010 -0.00298 -0.00309 2.06921 R9 2.06927 0.00012 -0.00011 -0.00171 -0.00182 2.06745 R10 2.88647 -0.00359 -0.00010 -0.01454 -0.01464 2.87183 R11 2.06347 -0.00107 -0.00014 -0.00593 -0.00607 2.05740 R12 2.06320 -0.00132 -0.00014 -0.00669 -0.00683 2.05637 R13 2.69505 -0.00022 0.00002 -0.00068 -0.00059 2.69446 R14 2.69281 -0.00022 0.00000 -0.00135 -0.00125 2.69157 R15 2.64488 -0.00408 -0.00015 -0.01273 -0.01288 2.63200 R16 2.69301 -0.00127 0.00009 -0.00071 -0.00068 2.69233 R17 2.86554 0.00237 -0.00003 0.00843 0.00831 2.87385 R18 2.06371 -0.00134 -0.00014 -0.00683 -0.00697 2.05674 R19 2.07153 -0.00012 -0.00012 -0.00271 -0.00283 2.06869 R20 2.69471 -0.00044 0.00008 0.00049 0.00055 2.69526 R21 2.07326 -0.00126 -0.00011 -0.00602 -0.00613 2.06713 R22 2.06395 -0.00149 -0.00014 -0.00725 -0.00739 2.05656 R23 2.68837 0.00434 0.00003 0.01061 0.01064 2.69901 R24 2.86783 -0.00007 -0.00010 -0.00209 -0.00218 2.86565 R25 2.07192 -0.00108 -0.00012 -0.00556 -0.00567 2.06625 R26 2.07101 -0.00113 -0.00012 -0.00573 -0.00584 2.06517 R27 2.06695 -0.00064 -0.00012 -0.00421 -0.00433 2.06263 R28 2.06560 -0.00101 -0.00012 -0.00547 -0.00559 2.06000 R29 2.06538 -0.00085 -0.00013 -0.00498 -0.00511 2.06027 A1 1.92123 -0.00053 -0.00005 -0.00181 -0.00186 1.91937 A2 1.92290 -0.00018 0.00002 -0.00207 -0.00207 1.92083 A3 1.93306 -0.00026 0.00002 -0.00233 -0.00233 1.93073 A4 1.90152 0.00076 0.00004 0.00769 0.00773 1.90925 A5 1.90615 0.00084 0.00004 0.00846 0.00850 1.91465 A6 1.87820 -0.00060 -0.00007 -0.00980 -0.00990 1.86830 A7 2.12361 -0.00064 0.00002 -0.00212 -0.00210 2.12150 A8 2.02372 0.00073 -0.00002 0.00252 0.00250 2.02622 A9 2.13584 -0.00009 -0.00000 -0.00036 -0.00037 2.13547 A10 1.97609 0.00057 -0.00003 0.00510 0.00502 1.98112 A11 1.87135 -0.00036 -0.00001 -0.00334 -0.00334 1.86801 A12 1.87891 0.00011 0.00000 0.00602 0.00596 1.88487 A13 1.93061 0.00013 0.00003 0.00016 0.00020 1.93081 A14 1.93710 0.00024 0.00007 0.00641 0.00642 1.94353 A15 1.86492 -0.00079 -0.00006 -0.01578 -0.01582 1.84910 A16 2.00525 -0.00290 0.00008 -0.01277 -0.01266 1.99259 A17 1.91294 0.00173 0.00003 0.01349 0.01342 1.92637 A18 1.91535 0.00149 0.00001 0.01153 0.01146 1.92680 A19 1.87911 0.00000 -0.00005 -0.00760 -0.00760 1.87151 A20 1.88231 0.00030 -0.00005 -0.00477 -0.00477 1.87754 A21 1.86334 -0.00054 -0.00003 0.00040 0.00022 1.86355 A22 1.98909 -0.00304 0.00020 -0.01970 -0.01962 1.96947 A23 1.94445 -0.00290 0.00011 -0.01998 -0.02000 1.92445 A24 1.82170 0.00304 -0.00023 0.01238 0.01231 1.83400 A25 1.84099 0.00286 -0.00014 0.00866 0.00823 1.84922 A26 1.91013 -0.00025 -0.00001 0.00621 0.00618 1.91632 A27 1.96051 0.00016 0.00007 0.01268 0.01275 1.97325 A28 1.90882 -0.00219 0.00013 -0.00265 -0.00248 1.90634 A29 1.78799 0.00124 -0.00004 0.00719 0.00704 1.79503 A30 1.91873 -0.00183 0.00001 -0.02457 -0.02449 1.89424 A31 1.92924 -0.00073 0.00010 -0.00017 -0.00022 1.92902 A32 1.99032 0.00060 0.00002 0.00153 0.00151 1.99183 A33 1.93258 0.00066 -0.00003 0.01331 0.01324 1.94582 A34 1.90271 0.00003 -0.00005 0.00224 0.00208 1.90479 A35 1.78880 -0.00048 -0.00002 0.00042 0.00031 1.78911 A36 1.94263 0.00093 -0.00002 0.00979 0.00976 1.95239 A37 1.98459 0.00074 0.00002 0.00467 0.00455 1.98914 A38 1.92345 0.00044 0.00004 0.00696 0.00692 1.93037 A39 1.91985 -0.00156 0.00001 -0.02575 -0.02566 1.89419 A40 1.90208 -0.00012 -0.00003 0.00320 0.00310 1.90518 A41 1.90928 -0.00169 0.00011 -0.00196 -0.00175 1.90753 A42 2.03941 0.00424 0.00004 0.01761 0.01765 2.05706 A43 1.88030 0.00061 -0.00003 0.00250 0.00248 1.88277 A44 1.91697 -0.00081 0.00002 -0.00713 -0.00714 1.90984 A45 1.92405 -0.00091 -0.00002 -0.00767 -0.00772 1.91633 A46 1.92159 0.00071 0.00004 0.00773 0.00775 1.92935 A47 1.91727 0.00102 0.00004 0.01043 0.01046 1.92772 A48 1.90367 -0.00059 -0.00005 -0.00571 -0.00585 1.89782 A49 1.92189 -0.00013 -0.00004 -0.00127 -0.00131 1.92058 A50 1.93595 -0.00037 -0.00000 -0.00232 -0.00232 1.93363 A51 1.93563 -0.00028 -0.00002 -0.00246 -0.00248 1.93315 A52 1.88984 0.00034 0.00003 0.00350 0.00354 1.89337 A53 1.88994 0.00020 0.00002 0.00159 0.00161 1.89155 A54 1.88921 0.00027 0.00001 0.00121 0.00122 1.89043 D1 -0.05896 -0.00008 0.00000 -0.01301 -0.01301 -0.07197 D2 3.07578 -0.00003 -0.00002 -0.00690 -0.00692 3.06886 D3 2.03848 0.00041 0.00003 -0.00595 -0.00593 2.03255 D4 -1.10997 0.00045 0.00001 0.00017 0.00017 -1.10980 D5 -2.16872 -0.00061 -0.00003 -0.02089 -0.02091 -2.18963 D6 0.96602 -0.00056 -0.00005 -0.01478 -0.01482 0.95120 D7 3.00567 0.00026 0.00005 0.02090 0.02096 3.02664 D8 -1.14328 0.00054 0.00005 0.02201 0.02207 -1.12121 D9 0.85782 -0.00050 -0.00002 0.00505 0.00501 0.86284 D10 -0.14283 0.00030 0.00003 0.02706 0.02710 -0.11572 D11 1.99141 0.00058 0.00004 0.02817 0.02821 2.01962 D12 -2.29067 -0.00045 -0.00004 0.01120 0.01115 -2.27952 D13 3.10949 -0.00020 -0.00006 -0.01170 -0.01176 3.09773 D14 -1.05561 -0.00090 -0.00005 -0.02030 -0.02043 -1.07604 D15 0.98538 0.00032 -0.00006 -0.00524 -0.00525 0.98012 D16 1.00863 -0.00022 -0.00004 -0.01102 -0.01106 0.99757 D17 3.12672 -0.00093 -0.00003 -0.01963 -0.01973 3.10699 D18 -1.11549 0.00029 -0.00004 -0.00457 -0.00455 -1.12004 D19 -1.05834 0.00052 -0.00003 0.00444 0.00444 -1.05390 D20 1.05975 -0.00018 -0.00001 -0.00416 -0.00423 1.05552 D21 3.10073 0.00104 -0.00003 0.01090 0.01095 3.11168 D22 1.04545 -0.00032 -0.00000 -0.05139 -0.05121 0.99424 D23 -1.03518 0.00021 -0.00003 -0.03433 -0.03453 -1.06971 D24 3.12831 -0.00029 -0.00004 -0.04642 -0.04645 3.08185 D25 -1.09098 -0.00061 -0.00006 -0.05451 -0.05442 -1.14540 D26 3.11158 -0.00009 -0.00009 -0.03745 -0.03774 3.07384 D27 0.99188 -0.00059 -0.00010 -0.04954 -0.04966 0.94222 D28 -3.09578 -0.00013 0.00003 -0.04877 -0.04855 3.13886 D29 1.10678 0.00039 -0.00000 -0.03170 -0.03186 1.07492 D30 -1.01292 -0.00011 -0.00001 -0.04379 -0.04378 -1.05671 D31 -1.93914 0.00220 -0.00025 0.00988 0.00968 -1.92946 D32 0.19925 -0.00128 -0.00009 -0.02112 -0.02127 0.17798 D33 2.31203 0.00043 -0.00009 0.00228 0.00226 2.31429 D34 2.35630 -0.00209 0.00027 -0.02077 -0.02051 2.33579 D35 0.18953 0.00150 0.00005 0.00974 0.00989 0.19942 D36 -1.89008 -0.00007 0.00010 -0.01012 -0.01012 -1.90021 D37 3.04777 0.00060 0.00005 0.03171 0.03178 3.07955 D38 -1.09992 -0.00137 0.00015 0.01884 0.01896 -1.08096 D39 0.93874 0.00210 0.00002 0.04117 0.04118 0.97992 D40 -0.47738 0.00079 0.00008 0.02402 0.02407 -0.45331 D41 -2.59942 0.00027 0.00008 0.03004 0.03012 -2.56929 D42 1.58240 0.00189 0.00007 0.04326 0.04323 1.62563 D43 0.56608 0.00087 -0.00011 -0.01585 -0.01601 0.55007 D44 -1.48959 0.00021 -0.00013 -0.02866 -0.02881 -1.51840 D45 2.63738 -0.00093 -0.00009 -0.04415 -0.04430 2.59308 D46 2.63837 -0.00026 -0.00011 -0.04010 -0.04027 2.59810 D47 0.58270 -0.00092 -0.00014 -0.05290 -0.05307 0.52963 D48 -1.57352 -0.00205 -0.00010 -0.06839 -0.06856 -1.64208 D49 -1.49132 0.00075 -0.00019 -0.02556 -0.02579 -1.51712 D50 2.73619 0.00009 -0.00022 -0.03837 -0.03859 2.69760 D51 0.57998 -0.00105 -0.00018 -0.05386 -0.05408 0.52589 D52 -0.47141 -0.00059 -0.00001 0.00596 0.00588 -0.46553 D53 1.59783 0.00043 -0.00002 0.02066 0.02057 1.61840 D54 -2.58775 -0.00044 -0.00002 0.01263 0.01248 -2.57527 D55 3.00210 0.00053 0.00004 0.02833 0.02837 3.03047 D56 -1.18798 0.00128 0.00009 0.03506 0.03510 -1.15288 D57 0.91014 -0.00054 0.00002 0.01860 0.01867 0.92881 D58 3.11671 -0.00004 0.00001 0.00330 0.00331 3.12002 D59 -1.07481 0.00007 0.00002 0.00536 0.00538 -1.06943 D60 1.02512 -0.00002 0.00002 0.00371 0.00373 1.02885 D61 1.02653 0.00017 -0.00002 0.00597 0.00596 1.03249 D62 3.11819 0.00028 -0.00001 0.00803 0.00803 3.12623 D63 -1.06506 0.00018 -0.00001 0.00638 0.00639 -1.05867 D64 -1.07023 -0.00019 -0.00000 0.00156 0.00155 -1.06868 D65 1.02144 -0.00008 0.00001 0.00362 0.00362 1.02506 D66 3.12137 -0.00018 0.00001 0.00197 0.00197 3.12334 Item Value Threshold Converged? Maximum Force 0.004341 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.183978 0.001800 NO RMS Displacement 0.048570 0.001200 NO Predicted change in Energy=-8.450836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109774 -0.028290 0.074057 2 6 0 0.038998 -0.012657 1.587869 3 8 0 1.039259 0.022531 2.268320 4 6 0 -1.356803 -0.042685 2.192954 5 6 0 -1.358701 -0.185421 3.708859 6 6 0 -2.743229 -0.156550 4.334765 7 8 0 -3.608823 -1.160889 3.810281 8 6 0 -4.626669 -0.541675 3.029009 9 6 0 -4.718918 0.849901 3.635451 10 8 0 -3.380266 1.088659 4.065854 11 1 0 -5.407390 0.879221 4.484989 12 1 0 -4.996753 1.624839 2.923662 13 1 0 -5.538660 -1.128468 3.121269 14 1 0 -4.330920 -0.501298 1.975785 15 8 0 -2.531463 -0.378821 5.693302 16 6 0 -3.663899 -0.329222 6.562231 17 6 0 -3.208828 -0.755055 7.944676 18 1 0 -4.045148 -0.708800 8.644526 19 1 0 -2.827399 -1.776133 7.929003 20 1 0 -2.418062 -0.099534 8.310218 21 1 0 -4.060003 0.689653 6.585578 22 1 0 -4.443310 -1.000503 6.193179 23 1 0 -0.891919 -1.124400 4.001721 24 1 0 -0.774962 0.611332 4.165558 25 1 0 -1.856721 0.883900 1.892118 26 1 0 -1.914694 -0.853817 1.715709 27 1 0 1.142859 0.069649 -0.250442 28 1 0 -0.304244 -0.963292 -0.310748 29 1 0 -0.487125 0.783614 -0.347396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515546 0.000000 3 O 2.383551 1.210278 0.000000 4 C 2.576971 1.521608 2.398134 0.000000 5 C 3.923378 2.545979 2.805104 1.522611 0.000000 6 C 5.129300 3.912408 4.313871 2.553919 1.519707 7 O 5.391671 4.423138 5.038134 2.989602 2.454561 8 C 5.606175 4.911740 5.744537 3.411745 3.356892 9 C 6.063911 5.251130 5.975801 3.765811 3.516865 10 O 5.418708 4.364021 4.888759 2.980285 2.416081 11 H 7.121727 6.233129 6.870722 4.744533 4.257666 12 H 6.076981 5.461183 6.279355 4.069866 4.138718 13 H 6.511582 5.891233 6.732113 4.419120 4.325119 14 H 4.853871 4.414231 5.403591 3.017095 3.455055 15 O 6.218916 4.857564 4.964035 3.707459 2.313177 16 C 7.511829 6.209343 6.378174 4.949281 3.671015 17 C 8.572512 7.176944 7.132454 6.084388 4.657210 18 H 9.548791 8.182986 8.187920 7.020946 5.643734 19 H 8.566336 7.178862 7.087282 6.170069 4.743106 20 H 8.615647 7.157840 6.962219 6.208899 4.722513 21 H 7.765461 6.501703 6.714629 5.209487 4.042066 22 H 7.688916 6.501985 6.819800 5.142543 4.043639 23 H 4.198975 2.815894 2.837177 2.158208 1.088731 24 H 4.234649 2.774234 2.690278 2.158112 1.088183 25 H 2.829229 2.118994 3.044698 1.094980 2.166107 26 H 2.734042 2.130916 3.130367 1.094047 2.174517 27 H 1.087270 2.145849 2.521332 3.497300 4.690301 28 H 1.092573 2.150876 3.070576 2.867738 4.227789 29 H 1.092291 2.157801 3.122670 2.809357 4.260502 6 7 8 9 10 6 C 0.000000 7 O 1.425845 0.000000 8 C 2.323933 1.424718 0.000000 9 C 2.324937 2.303509 1.520778 0.000000 10 O 1.424315 2.275526 2.299251 1.426268 0.000000 11 H 2.862367 2.802164 2.179070 1.093877 2.080569 12 H 3.200457 3.236158 2.200418 1.088285 2.050639 13 H 3.198693 2.049405 1.088378 2.202341 3.235206 14 H 2.864333 2.078908 1.094705 2.175034 2.792865 15 O 1.392792 2.306101 3.393355 3.244914 2.350010 16 C 2.416413 2.875402 3.668204 3.327077 2.884915 17 C 3.688692 4.173478 5.120507 4.840008 4.298131 18 H 4.535858 4.874904 5.648020 5.289078 4.963583 19 H 3.943181 4.237100 5.363879 5.376661 4.841137 20 H 3.989136 4.774288 5.741481 5.296113 4.511349 21 H 2.741552 3.366057 3.806108 3.027060 2.640124 22 H 2.656357 2.529881 3.202517 3.168900 3.165465 23 H 2.115420 2.723885 3.903087 4.321799 3.330708 24 H 2.119516 3.361214 4.178135 3.986567 2.650545 25 H 2.799100 3.306112 3.316232 3.351498 2.662376 26 H 2.834097 2.711383 3.029356 3.801544 3.382942 27 H 6.014729 6.370414 6.664530 7.075972 6.334623 28 H 5.308510 5.286035 5.478603 6.192698 5.729491 29 H 5.281718 5.550889 5.503846 5.811672 5.285839 11 12 13 14 15 11 H 0.000000 12 H 1.778288 0.000000 13 H 2.430593 2.813079 0.000000 14 H 3.059530 2.421211 1.778795 0.000000 15 O 3.363576 4.214642 4.027475 4.131946 0.000000 16 C 2.969012 4.339820 3.999219 4.637889 1.428254 17 C 4.412932 5.837050 5.369620 6.078745 2.380979 18 H 4.656100 6.251376 5.736991 6.678086 3.333144 19 H 5.056529 6.428541 5.557402 6.271091 2.653002 20 H 4.952416 6.215955 6.141827 6.629139 2.634220 21 H 2.502771 3.893802 4.182514 4.768852 2.067420 22 H 2.716749 4.229475 3.263863 4.248323 2.071599 23 H 4.963620 5.056697 4.729420 4.039728 2.470919 24 H 4.651149 4.515863 5.177863 4.321792 2.529763 25 H 4.396618 3.387163 4.372313 2.836800 4.061864 26 H 4.782390 4.135453 3.896686 2.455618 4.053056 27 H 8.123144 7.084376 7.579354 5.936693 7.002132 28 H 7.241274 6.259351 6.261401 4.653579 6.430453 29 H 6.897107 5.634201 6.419166 4.671501 6.482330 16 17 18 19 20 16 C 0.000000 17 C 1.516435 0.000000 18 H 2.150670 1.091494 0.000000 19 H 2.159015 1.090107 1.770334 0.000000 20 H 2.158779 1.090248 1.769287 1.767446 0.000000 21 H 1.093412 2.158432 2.489008 3.066627 2.508620 22 H 1.092839 2.156833 2.500544 2.495166 3.065164 23 H 3.856475 4.588179 5.627719 4.426555 4.684295 24 H 3.869708 4.698133 5.700703 4.906730 4.514788 25 H 5.152429 6.414658 7.274677 6.667981 6.517228 26 H 5.179160 6.362748 7.250404 6.347339 6.656566 27 H 8.347247 9.315432 10.326754 9.277563 9.273277 28 H 7.676404 8.753971 9.708556 8.655664 8.918260 29 H 7.685912 8.861920 9.784757 8.973737 8.914188 21 22 23 24 25 21 H 0.000000 22 H 1.776943 0.000000 23 H 4.472568 4.174951 0.000000 24 H 4.080946 4.490661 1.747366 0.000000 25 H 5.188521 5.361021 3.068312 2.532396 0.000000 26 H 5.540782 5.144235 2.518954 3.073664 1.747611 27 H 8.613091 8.594810 4.862814 4.844844 3.775056 28 H 8.024790 7.709366 4.355307 4.768473 3.267250 29 H 7.800026 7.849433 4.766465 4.525404 2.627027 26 27 28 29 26 H 0.000000 27 H 3.750622 0.000000 28 H 2.590765 1.778963 0.000000 29 H 2.995920 1.782132 1.756835 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 -4.447300 0.234806 0.165726 2 6 0 -3.196287 -0.597625 -0.031521 3 8 0 -3.253786 -1.790316 -0.228889 4 6 0 -1.875026 0.154334 0.032649 5 6 0 -0.655294 -0.755863 -0.013593 6 6 0 0.672756 -0.017089 -0.011147 7 8 0 0.825056 0.843997 1.115072 8 6 0 0.778188 2.199512 0.678948 9 6 0 1.244909 2.106355 -0.765441 10 8 0 0.774212 0.819030 -1.159749 11 1 0 2.334574 2.158946 -0.845639 12 1 0 0.802016 2.852617 -1.422177 13 1 0 1.429102 2.791668 1.319439 14 1 0 -0.242576 2.589257 0.746170 15 8 0 1.642925 -1.015790 0.024026 16 6 0 3.013010 -0.618085 -0.043854 17 6 0 3.867196 -1.852558 0.170667 18 1 0 4.924961 -1.591745 0.103822 19 1 0 3.679752 -2.286867 1.152794 20 1 0 3.651055 -2.608166 -0.584966 21 1 0 3.215492 -0.176899 -1.023602 22 1 0 3.220370 0.128386 0.726912 23 1 0 -0.651687 -1.428548 0.842455 24 1 0 -0.681985 -1.380850 -0.903997 25 1 0 -1.864501 0.856421 -0.807557 26 1 0 -1.879481 0.768851 0.937794 27 1 0 -5.330644 -0.383992 0.028072 28 1 0 -4.457598 0.663341 1.170697 29 1 0 -4.469015 1.069478 -0.538511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3429564 0.4259265 0.3545085 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 875.4969724178 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.23D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 -0.002561 -0.000069 -0.006054 Ang= -0.75 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. SCF Done: E(RB3LYP) = -653.683967084 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0039 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 0.000500081 0.000536993 0.000315310 2 6 -0.000564715 -0.000558529 -0.000007776 3 8 0.000016068 0.000002680 -0.000016652 4 6 0.001515624 0.000210329 0.001348562 5 6 0.000368947 -0.000286260 -0.002128638 6 6 0.001337123 -0.000632079 0.004210359 7 8 -0.000245452 0.000150415 -0.001093764 8 6 0.000090134 0.000019115 0.000019683 9 6 -0.000216001 -0.000478793 0.000626937 10 8 0.000057846 0.000095065 0.000977131 11 1 -0.000507971 -0.000052414 0.000438145 12 1 -0.000009325 0.000631448 -0.001021459 13 1 -0.001266762 -0.000365075 0.000570107 14 1 -0.000074379 -0.000150908 -0.000470920 15 8 -0.000098902 0.000432712 -0.003233284 16 6 -0.001359292 -0.000135884 0.001361177 17 6 0.000150322 0.000421190 -0.000783776 18 1 -0.000617262 0.000016572 0.000397975 19 1 0.000261444 -0.000788900 -0.000105627 20 1 0.000572308 0.000568938 0.000243685 21 1 -0.000248449 0.000872966 -0.000233844 22 1 -0.000413957 -0.000554230 -0.000622069 23 1 0.000829191 -0.000819915 0.000149727 24 1 0.000913934 0.000929351 0.000150747 25 1 -0.000454409 0.000718385 -0.000407927 26 1 -0.000229898 -0.000587137 -0.000129130 27 1 0.000747146 0.000064378 -0.000102911 28 1 -0.000410239 -0.000758361 -0.000142288 29 1 -0.000643153 0.000497950 -0.000309478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210359 RMS 0.000848304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003301442 RMS 0.000609852 Search for a local minimum. Step number 3 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-04 DEPred=-8.45D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 8.4853D-01 7.1463D-01 Trust test= 9.23D-01 RLast= 2.38D-01 DXMaxT set to 7.15D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00278 0.00308 0.00488 0.00517 Eigenvalues --- 0.00536 0.00864 0.01320 0.01419 0.01509 Eigenvalues --- 0.03321 0.03886 0.04684 0.04760 0.05105 Eigenvalues --- 0.05141 0.05314 0.05532 0.05610 0.05649 Eigenvalues --- 0.05752 0.06079 0.07166 0.07268 0.07444 Eigenvalues --- 0.07984 0.08594 0.09587 0.10260 0.10880 Eigenvalues --- 0.11049 0.11208 0.11404 0.12340 0.12937 Eigenvalues --- 0.13089 0.13621 0.15869 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16010 0.16331 0.21481 Eigenvalues --- 0.21909 0.21949 0.22152 0.23167 0.24982 Eigenvalues --- 0.25005 0.25867 0.28201 0.28714 0.28981 Eigenvalues --- 0.29856 0.30497 0.30620 0.31764 0.31863 Eigenvalues --- 0.31904 0.31912 0.31936 0.31947 0.31972 Eigenvalues --- 0.32063 0.32079 0.32094 0.32127 0.32175 Eigenvalues --- 0.32191 0.32219 0.32270 0.32997 0.38522 Eigenvalues --- 0.39473 0.40786 0.42569 0.42796 0.44173 Eigenvalues --- 0.99876 RFO step: Lambda=-3.68676927D-04 EMin= 2.32167869D-03 Quartic linear search produced a step of -0.02506. Iteration 1 RMS(Cart)= 0.02936228 RMS(Int)= 0.00028610 Iteration 2 RMS(Cart)= 0.00046610 RMS(Int)= 0.00002754 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86397 0.00024 -0.00002 0.00094 0.00092 2.86489 R2 2.05464 0.00075 0.00013 0.00119 0.00133 2.05597 R3 2.06466 0.00085 0.00011 0.00172 0.00182 2.06649 R4 2.06413 0.00084 0.00011 0.00161 0.00172 2.06585 R5 2.28709 0.00000 0.00000 -0.00002 -0.00002 2.28708 R6 2.87542 -0.00023 -0.00009 0.00006 -0.00002 2.87540 R7 2.87732 -0.00053 0.00012 -0.00277 -0.00265 2.87467 R8 2.06921 0.00093 0.00008 0.00220 0.00228 2.07149 R9 2.06745 0.00061 0.00005 0.00154 0.00159 2.06904 R10 2.87183 0.00289 0.00037 0.00664 0.00701 2.87884 R11 2.05740 0.00110 0.00015 0.00211 0.00226 2.05967 R12 2.05637 0.00123 0.00017 0.00233 0.00250 2.05887 R13 2.69446 0.00114 0.00001 0.00264 0.00263 2.69709 R14 2.69157 0.00024 0.00003 0.00010 0.00014 2.69171 R15 2.63200 -0.00330 0.00032 -0.01030 -0.00998 2.62202 R16 2.69233 0.00039 0.00002 0.00087 0.00087 2.69320 R17 2.87385 0.00031 -0.00021 0.00274 0.00254 2.87639 R18 2.05674 0.00131 0.00017 0.00253 0.00271 2.05944 R19 2.06869 0.00043 0.00007 0.00081 0.00088 2.06957 R20 2.69526 0.00096 -0.00001 0.00187 0.00189 2.69714 R21 2.06713 0.00066 0.00015 0.00074 0.00089 2.06802 R22 2.05656 0.00112 0.00019 0.00187 0.00206 2.05862 R23 2.69901 0.00148 -0.00027 0.00567 0.00540 2.70441 R24 2.86565 -0.00018 0.00005 -0.00095 -0.00089 2.86475 R25 2.06625 0.00090 0.00014 0.00157 0.00171 2.06796 R26 2.06517 0.00085 0.00015 0.00137 0.00151 2.06668 R27 2.06263 0.00073 0.00011 0.00135 0.00146 2.06408 R28 2.06000 0.00083 0.00014 0.00138 0.00152 2.06152 R29 2.06027 0.00084 0.00013 0.00152 0.00164 2.06191 A1 1.91937 -0.00009 0.00005 -0.00054 -0.00050 1.91887 A2 1.92083 -0.00027 0.00005 -0.00249 -0.00244 1.91839 A3 1.93073 0.00003 0.00006 -0.00029 -0.00023 1.93050 A4 1.90925 0.00017 -0.00019 0.00259 0.00240 1.91165 A5 1.91465 0.00016 -0.00021 0.00356 0.00335 1.91800 A6 1.86830 0.00000 0.00025 -0.00282 -0.00258 1.86572 A7 2.12150 -0.00017 0.00005 -0.00115 -0.00116 2.12034 A8 2.02622 0.00028 -0.00006 0.00166 0.00153 2.02775 A9 2.13547 -0.00011 0.00001 -0.00053 -0.00058 2.13489 A10 1.98112 0.00049 -0.00013 0.00343 0.00331 1.98442 A11 1.86801 -0.00020 0.00008 -0.00095 -0.00087 1.86714 A12 1.88487 -0.00015 -0.00015 0.00021 0.00006 1.88493 A13 1.93081 -0.00001 -0.00001 0.00097 0.00096 1.93178 A14 1.94353 -0.00024 -0.00016 -0.00053 -0.00069 1.94283 A15 1.84910 0.00008 0.00040 -0.00364 -0.00324 1.84586 A16 1.99259 0.00009 0.00032 -0.00211 -0.00180 1.99080 A17 1.92637 -0.00018 -0.00034 0.00188 0.00155 1.92791 A18 1.92680 -0.00031 -0.00029 -0.00129 -0.00157 1.92523 A19 1.87151 0.00024 0.00019 0.00214 0.00233 1.87384 A20 1.87754 0.00020 0.00012 0.00077 0.00088 1.87842 A21 1.86355 -0.00003 -0.00001 -0.00131 -0.00131 1.86224 A22 1.96947 0.00039 0.00049 0.00054 0.00107 1.97054 A23 1.92445 0.00041 0.00050 -0.00108 -0.00055 1.92390 A24 1.83400 0.00125 -0.00031 0.01217 0.01184 1.84585 A25 1.84922 -0.00047 -0.00021 -0.00120 -0.00147 1.84774 A26 1.91632 -0.00050 -0.00015 -0.00297 -0.00316 1.91316 A27 1.97325 -0.00110 -0.00032 -0.00777 -0.00808 1.96517 A28 1.90634 0.00057 0.00006 0.00654 0.00640 1.91274 A29 1.79503 -0.00041 -0.00018 0.00317 0.00287 1.79790 A30 1.89424 0.00042 0.00061 -0.00466 -0.00402 1.89022 A31 1.92902 0.00001 0.00001 -0.00010 -0.00005 1.92897 A32 1.99183 -0.00040 -0.00004 -0.00300 -0.00299 1.98884 A33 1.94582 0.00028 -0.00033 0.00314 0.00282 1.94865 A34 1.90479 0.00009 -0.00005 0.00127 0.00121 1.90600 A35 1.78911 0.00036 -0.00001 0.00295 0.00286 1.79197 A36 1.95239 -0.00021 -0.00024 0.00156 0.00132 1.95372 A37 1.98914 -0.00024 -0.00011 -0.00195 -0.00204 1.98710 A38 1.93037 -0.00017 -0.00017 0.00180 0.00165 1.93202 A39 1.89419 0.00002 0.00064 -0.00655 -0.00589 1.88830 A40 1.90518 0.00023 -0.00008 0.00197 0.00188 1.90706 A41 1.90753 0.00009 0.00004 0.00217 0.00213 1.90967 A42 2.05706 -0.00200 -0.00044 -0.00370 -0.00415 2.05292 A43 1.88277 -0.00046 -0.00006 -0.00193 -0.00199 1.88078 A44 1.90984 0.00004 0.00018 -0.00280 -0.00262 1.90721 A45 1.91633 -0.00016 0.00019 -0.00426 -0.00406 1.91227 A46 1.92935 0.00018 -0.00019 0.00314 0.00294 1.93228 A47 1.92772 0.00050 -0.00026 0.00603 0.00576 1.93348 A48 1.89782 -0.00010 0.00015 -0.00030 -0.00018 1.89764 A49 1.92058 -0.00009 0.00003 -0.00087 -0.00084 1.91974 A50 1.93363 -0.00011 0.00006 -0.00117 -0.00111 1.93252 A51 1.93315 -0.00005 0.00006 -0.00073 -0.00067 1.93248 A52 1.89337 0.00008 -0.00009 0.00103 0.00094 1.89431 A53 1.89155 0.00007 -0.00004 0.00080 0.00076 1.89231 A54 1.89043 0.00010 -0.00003 0.00105 0.00102 1.89145 D1 -0.07197 0.00007 0.00033 0.00033 0.00065 -0.07132 D2 3.06886 -0.00005 0.00017 -0.02008 -0.01991 3.04896 D3 2.03255 0.00005 0.00015 0.00162 0.00176 2.03431 D4 -1.10980 -0.00007 -0.00000 -0.01880 -0.01880 -1.12860 D5 -2.18963 -0.00009 0.00052 -0.00358 -0.00306 -2.19269 D6 0.95120 -0.00021 0.00037 -0.02400 -0.02362 0.92758 D7 3.02664 0.00005 -0.00053 0.02735 0.02682 3.05346 D8 -1.12121 0.00021 -0.00055 0.03009 0.02954 -1.09167 D9 0.86284 0.00014 -0.00013 0.02553 0.02540 0.88824 D10 -0.11572 -0.00007 -0.00068 0.00676 0.00608 -0.10965 D11 2.01962 0.00009 -0.00071 0.00950 0.00879 2.02841 D12 -2.27952 0.00001 -0.00028 0.00494 0.00465 -2.27487 D13 3.09773 -0.00003 0.00029 -0.00840 -0.00811 3.08962 D14 -1.07604 0.00021 0.00051 -0.00570 -0.00518 -1.08122 D15 0.98012 -0.00013 0.00013 -0.00694 -0.00681 0.97331 D16 0.99757 -0.00011 0.00028 -0.01025 -0.00998 0.98759 D17 3.10699 0.00013 0.00049 -0.00755 -0.00705 3.09993 D18 -1.12004 -0.00021 0.00011 -0.00879 -0.00868 -1.12872 D19 -1.05390 -0.00005 -0.00011 -0.00601 -0.00612 -1.06002 D20 1.05552 0.00019 0.00011 -0.00330 -0.00320 1.05232 D21 3.11168 -0.00015 -0.00027 -0.00455 -0.00482 3.10686 D22 0.99424 -0.00013 0.00128 -0.02344 -0.02219 0.97204 D23 -1.06971 -0.00006 0.00087 -0.02155 -0.02065 -1.09036 D24 3.08185 0.00028 0.00116 -0.01900 -0.01783 3.06402 D25 -1.14540 -0.00014 0.00136 -0.02603 -0.02469 -1.17009 D26 3.07384 -0.00007 0.00095 -0.02413 -0.02316 3.05069 D27 0.94222 0.00027 0.00124 -0.02158 -0.02033 0.92189 D28 3.13886 -0.00031 0.00122 -0.02594 -0.02475 3.11411 D29 1.07492 -0.00024 0.00080 -0.02404 -0.02321 1.05170 D30 -1.05671 0.00009 0.00110 -0.02149 -0.02039 -1.07710 D31 -1.92946 -0.00025 -0.00024 -0.02678 -0.02706 -1.95651 D32 0.17798 0.00017 0.00053 -0.02859 -0.02808 0.14990 D33 2.31429 -0.00172 -0.00006 -0.04036 -0.04044 2.27385 D34 2.33579 0.00011 0.00051 0.01406 0.01456 2.35035 D35 0.19942 -0.00031 -0.00025 0.01477 0.01448 0.21390 D36 -1.90021 0.00125 0.00025 0.02372 0.02395 -1.87626 D37 3.07955 -0.00003 -0.00080 0.00941 0.00859 3.08815 D38 -1.08096 0.00090 -0.00048 0.01562 0.01516 -1.06579 D39 0.97992 -0.00072 -0.00103 0.00717 0.00615 0.98607 D40 -0.45331 0.00004 -0.00060 0.03070 0.03013 -0.42318 D41 -2.56929 0.00053 -0.00075 0.03468 0.03396 -2.53534 D42 1.62563 0.00015 -0.00108 0.03608 0.03500 1.66063 D43 0.55007 -0.00028 0.00040 -0.02142 -0.02101 0.52907 D44 -1.51840 -0.00020 0.00072 -0.02598 -0.02524 -1.54364 D45 2.59308 -0.00015 0.00111 -0.02836 -0.02725 2.56583 D46 2.59810 -0.00024 0.00101 -0.02651 -0.02550 2.57260 D47 0.52963 -0.00015 0.00133 -0.03106 -0.02974 0.49989 D48 -1.64208 -0.00010 0.00172 -0.03345 -0.03175 -1.67382 D49 -1.51712 -0.00019 0.00065 -0.02461 -0.02394 -1.54105 D50 2.69760 -0.00011 0.00097 -0.02916 -0.02818 2.66942 D51 0.52589 -0.00006 0.00136 -0.03154 -0.03018 0.49571 D52 -0.46553 0.00019 -0.00015 0.00362 0.00349 -0.46205 D53 1.61840 0.00008 -0.00052 0.00792 0.00741 1.62581 D54 -2.57527 0.00027 -0.00031 0.00733 0.00704 -2.56823 D55 3.03047 0.00033 -0.00071 0.02285 0.02214 3.05261 D56 -1.15288 0.00029 -0.00088 0.02386 0.02298 -1.12990 D57 0.92881 0.00010 -0.00047 0.01920 0.01873 0.94755 D58 3.12002 0.00005 -0.00008 0.00579 0.00571 3.12573 D59 -1.06943 0.00002 -0.00013 0.00576 0.00562 -1.06380 D60 1.02885 0.00004 -0.00009 0.00582 0.00573 1.03458 D61 1.03249 0.00018 -0.00015 0.00856 0.00841 1.04090 D62 3.12623 0.00015 -0.00020 0.00853 0.00833 3.13456 D63 -1.05867 0.00017 -0.00016 0.00859 0.00844 -1.05024 D64 -1.06868 -0.00014 -0.00004 0.00295 0.00291 -1.06578 D65 1.02506 -0.00017 -0.00009 0.00292 0.00282 1.02788 D66 3.12334 -0.00015 -0.00005 0.00298 0.00293 3.12627 Item Value Threshold Converged? Maximum Force 0.003301 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.125252 0.001800 NO RMS Displacement 0.029456 0.001200 NO Predicted change in Energy=-1.901580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112159 -0.018169 0.061853 2 6 0 0.048973 -0.022310 1.576566 3 8 0 1.052446 0.028744 2.251243 4 6 0 -1.342691 -0.064888 2.190336 5 6 0 -1.338744 -0.189680 3.706412 6 6 0 -2.725827 -0.161055 4.335674 7 8 0 -3.597551 -1.158389 3.804231 8 6 0 -4.638743 -0.534315 3.057515 9 6 0 -4.706162 0.860503 3.663148 10 8 0 -3.358938 1.088148 4.075769 11 1 0 -5.385375 0.901729 4.520220 12 1 0 -4.979423 1.637569 2.950247 13 1 0 -5.550066 -1.117642 3.187549 14 1 0 -4.381165 -0.500816 1.993593 15 8 0 -2.529787 -0.387722 5.690437 16 6 0 -3.678373 -0.346347 6.543153 17 6 0 -3.234432 -0.745536 7.936604 18 1 0 -4.083121 -0.710555 8.623296 19 1 0 -2.829239 -1.758407 7.937353 20 1 0 -2.464061 -0.066681 8.305687 21 1 0 -4.091345 0.667054 6.543991 22 1 0 -4.439424 -1.035328 6.166117 23 1 0 -0.862681 -1.121713 4.010757 24 1 0 -0.758156 0.618074 4.150795 25 1 0 -1.858200 0.850911 1.878587 26 1 0 -1.892791 -0.889047 1.724576 27 1 0 1.141797 0.107795 -0.266269 28 1 0 -0.283891 -0.959107 -0.330067 29 1 0 -0.509208 0.782968 -0.347018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516036 0.000000 3 O 2.383226 1.210270 0.000000 4 C 2.578606 1.521596 2.397740 0.000000 5 C 3.926493 2.547551 2.807670 1.521209 0.000000 6 C 5.132264 3.915539 4.319285 2.554367 1.523414 7 O 5.391423 4.421572 5.044157 2.980737 2.459710 8 C 5.640166 4.942675 5.775529 3.440395 3.380804 9 C 6.079277 5.267304 5.987225 3.786616 3.527643 10 O 5.420698 4.369552 4.889942 2.991588 2.418771 11 H 7.137656 6.249086 6.881562 4.765082 4.269506 12 H 6.083461 5.470554 6.281748 4.086764 4.143087 13 H 6.560458 5.928259 6.766390 4.450250 4.343451 14 H 4.914726 4.475377 5.465432 3.075885 3.505265 15 O 6.228756 4.869031 4.983361 3.710003 2.322533 16 C 7.515523 6.218126 6.398581 4.947893 3.680423 17 C 8.587225 7.194018 7.162413 6.087821 4.668740 18 H 9.559188 8.197822 8.217279 7.022095 5.654968 19 H 8.585089 7.194286 7.112892 6.173009 4.752193 20 H 8.637132 7.183201 7.002229 6.217314 4.736538 21 H 7.756100 6.503289 6.730060 5.200495 4.045079 22 H 7.682028 6.498914 6.827819 5.132089 4.047157 23 H 4.214494 2.822248 2.843791 2.158986 1.089929 24 H 4.228676 2.772761 2.689588 2.156738 1.089507 25 H 2.817470 2.119207 3.047407 1.096187 2.166474 26 H 2.746434 2.131569 3.129559 1.094889 2.173421 27 H 1.087972 2.146446 2.520337 3.498200 4.692948 28 H 1.093537 2.150265 3.069985 2.876303 4.242393 29 H 1.093203 2.158752 3.123872 2.802092 4.250232 6 7 8 9 10 6 C 0.000000 7 O 1.427238 0.000000 8 C 2.330721 1.425178 0.000000 9 C 2.327574 2.307563 1.522121 0.000000 10 O 1.424391 2.275433 2.303720 1.427267 0.000000 11 H 2.869976 2.820113 2.181557 1.094350 2.082963 12 H 3.198930 3.233611 2.201057 1.089373 2.048081 13 H 3.195242 2.047992 1.089811 2.202595 3.233495 14 H 2.888066 2.079630 1.095171 2.178583 2.811621 15 O 1.387512 2.300395 3.376604 3.225612 2.339409 16 C 2.411356 2.857908 3.620402 3.287440 2.871898 17 C 3.683340 4.168790 5.081556 4.796642 4.275974 18 H 4.530772 4.864126 5.596221 5.240178 4.943661 19 H 3.941359 4.246531 5.346542 5.352602 4.826519 20 H 3.979752 4.768619 5.700107 5.238306 4.475113 21 H 2.725264 3.329017 3.728061 2.952063 2.608804 22 H 2.655425 2.510458 3.155019 3.151218 3.169567 23 H 2.121261 2.742902 3.938572 4.338474 3.334518 24 H 2.124372 3.367208 4.193116 3.985390 2.643987 25 H 2.795377 3.281880 3.322671 3.360899 2.671349 26 H 2.835799 2.702539 3.072916 3.838496 3.403968 27 H 6.017364 6.374449 6.698842 7.085585 6.330165 28 H 5.326263 5.302120 5.533615 6.230026 5.749657 29 H 5.266136 5.526264 5.511728 5.805331 5.270212 11 12 13 14 15 11 H 0.000000 12 H 1.780751 0.000000 13 H 2.425077 2.823674 0.000000 14 H 3.059316 2.417807 1.781105 0.000000 15 O 3.344618 4.196565 3.989901 4.136066 0.000000 16 C 2.926398 4.305535 3.918955 4.606113 1.431114 17 C 4.360243 5.795511 5.296617 6.057579 2.381139 18 H 4.596799 6.204880 5.644909 6.639713 3.334477 19 H 5.028613 6.405246 5.511272 6.270430 2.648978 20 H 4.878693 6.157292 6.068219 6.611073 2.635701 21 H 2.413551 3.826954 4.071696 4.706807 2.068712 22 H 2.712193 4.216373 3.179963 4.207024 2.071805 23 H 4.980826 5.068124 4.759124 4.102949 2.477763 24 H 4.650601 4.505528 5.186806 4.362526 2.553586 25 H 4.407014 3.392539 4.383886 2.864568 4.063919 26 H 4.818781 4.172931 3.945657 2.532805 4.047857 27 H 8.132944 7.082055 7.629651 5.998374 7.014870 28 H 7.281012 6.288975 6.334931 4.732555 6.451123 29 H 6.890654 5.620064 6.443270 4.703043 6.473338 16 17 18 19 20 16 C 0.000000 17 C 1.515962 0.000000 18 H 2.150224 1.092265 0.000000 19 H 2.158410 1.090912 1.772211 0.000000 20 H 2.158539 1.091118 1.771103 1.769452 0.000000 21 H 1.094316 2.160806 2.494271 3.068751 2.507986 22 H 1.093641 2.161160 2.504029 2.500563 3.068892 23 H 3.865533 4.602064 5.640550 4.437442 4.703609 24 H 3.896300 4.724799 5.729216 4.926974 4.543361 25 H 5.148266 6.414221 7.271833 6.667841 6.520480 26 H 5.167351 6.356878 7.240287 6.342817 6.656850 27 H 8.355149 9.336310 10.343782 9.303292 9.301133 28 H 7.690198 8.780043 9.729267 8.687227 8.951302 29 H 7.667687 8.853336 9.770875 8.970615 8.911377 21 22 23 24 25 21 H 0.000000 22 H 1.778216 0.000000 23 H 4.476744 4.176856 0.000000 24 H 4.103650 4.510764 1.748540 0.000000 25 H 5.175590 5.348227 3.070579 2.535200 0.000000 26 H 5.521037 5.121916 2.518310 3.073329 1.747104 27 H 8.606868 8.592574 4.880836 4.835355 3.761995 28 H 8.024573 7.711982 4.382258 4.773945 3.260792 29 H 7.767313 7.821363 4.768957 4.507714 2.603404 26 27 28 29 26 H 0.000000 27 H 3.763758 0.000000 28 H 2.610560 1.781835 0.000000 29 H 3.000239 1.785551 1.756667 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 -4.454416 0.263579 0.158143 2 6 0 -3.209897 -0.583300 -0.021667 3 8 0 -3.279972 -1.772449 -0.235602 4 6 0 -1.880305 0.152723 0.053880 5 6 0 -0.668848 -0.764936 -0.012077 6 6 0 0.666600 -0.031887 -0.009246 7 8 0 0.820803 0.837200 1.112323 8 6 0 0.820955 2.192160 0.670494 9 6 0 1.270972 2.079853 -0.779239 10 8 0 0.775842 0.797203 -1.162314 11 1 0 2.360623 2.117669 -0.873223 12 1 0 0.827310 2.826088 -1.437289 13 1 0 1.504143 2.758364 1.303231 14 1 0 -0.183253 2.621920 0.749688 15 8 0 1.639168 -1.020686 0.030492 16 6 0 3.008180 -0.607527 -0.026003 17 6 0 3.871192 -1.839912 0.159952 18 1 0 4.927613 -1.567531 0.106786 19 1 0 3.680561 -2.301989 1.129608 20 1 0 3.665413 -2.576393 -0.618372 21 1 0 3.204734 -0.140137 -0.995766 22 1 0 3.202538 0.124862 0.762592 23 1 0 -0.664644 -1.451815 0.834165 24 1 0 -0.707039 -1.377473 -0.912280 25 1 0 -1.865788 0.873069 -0.772266 26 1 0 -1.876652 0.751436 0.970565 27 1 0 -5.342742 -0.342495 -0.006889 28 1 0 -4.478687 0.680129 1.168945 29 1 0 -4.447460 1.109639 -0.534119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3579015 0.4234780 0.3539017 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 875.4018102125 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.23D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.000756 -0.000149 0.002281 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. SCF Done: E(RB3LYP) = -653.684137117 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0040 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 -0.000280823 -0.000498194 0.000290443 2 6 -0.000530469 0.002314573 0.000098905 3 8 0.000175807 -0.000941742 0.000153409 4 6 0.000419812 -0.000312764 -0.000100197 5 6 -0.000252225 -0.000443519 0.000081030 6 6 -0.000545415 0.000024871 0.002074463 7 8 0.000302112 0.000096784 -0.001897846 8 6 0.000236794 -0.000460855 0.000430405 9 6 0.000590439 0.000310200 -0.000202249 10 8 -0.000447859 0.000141311 -0.000411246 11 1 -0.000124028 0.000021931 0.000065827 12 1 -0.000442946 0.000030903 -0.000453525 13 1 -0.000731891 0.000256057 0.000066599 14 1 -0.000028098 -0.000126940 -0.000132627 15 8 0.001232220 -0.000358775 -0.000160168 16 6 -0.000370733 0.000270654 0.000202707 17 6 -0.000035414 0.000322868 -0.000502881 18 1 -0.000145946 -0.000068971 0.000185217 19 1 0.000069735 -0.000260771 0.000040015 20 1 0.000136432 0.000134048 0.000090746 21 1 0.000098164 0.000159069 0.000228190 22 1 0.000016650 -0.000307243 0.000064494 23 1 0.000292984 -0.000277341 -0.000070743 24 1 0.000272404 0.000334904 0.000126752 25 1 0.000048585 0.000218038 -0.000079561 26 1 -0.000146592 -0.000355065 0.000130626 27 1 0.000157993 -0.000048296 -0.000078190 28 1 0.000076639 -0.000355762 -0.000232754 29 1 -0.000044329 0.000180026 -0.000007842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314573 RMS 0.000499912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989533 RMS 0.000283211 Search for a local minimum. Step number 4 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.70D-04 DEPred=-1.90D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.2019D+00 4.7921D-01 Trust test= 8.94D-01 RLast= 1.60D-01 DXMaxT set to 7.15D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00233 0.00277 0.00304 0.00388 0.00519 Eigenvalues --- 0.00567 0.00841 0.01372 0.01392 0.01524 Eigenvalues --- 0.03322 0.03864 0.04723 0.04916 0.05109 Eigenvalues --- 0.05223 0.05319 0.05541 0.05619 0.05638 Eigenvalues --- 0.05681 0.06107 0.07122 0.07252 0.07384 Eigenvalues --- 0.08067 0.08617 0.09652 0.10247 0.11060 Eigenvalues --- 0.11197 0.11420 0.11450 0.12335 0.12946 Eigenvalues --- 0.13599 0.14203 0.15884 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16070 0.16351 0.21684 Eigenvalues --- 0.21909 0.22029 0.22371 0.24295 0.24986 Eigenvalues --- 0.25195 0.25860 0.28210 0.28804 0.29108 Eigenvalues --- 0.30034 0.30547 0.30632 0.31763 0.31856 Eigenvalues --- 0.31907 0.31918 0.31940 0.31948 0.31973 Eigenvalues --- 0.32068 0.32090 0.32098 0.32128 0.32172 Eigenvalues --- 0.32191 0.32223 0.32266 0.32792 0.37951 Eigenvalues --- 0.39510 0.40509 0.42586 0.42921 0.44134 Eigenvalues --- 0.99890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.45315528D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.58705 -0.58705 Iteration 1 RMS(Cart)= 0.01865847 RMS(Int)= 0.00033826 Iteration 2 RMS(Cart)= 0.00053209 RMS(Int)= 0.00016298 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86489 0.00002 0.00054 0.00023 0.00078 2.86567 R2 2.05597 0.00017 0.00078 -0.00000 0.00078 2.05675 R3 2.06649 0.00036 0.00107 0.00072 0.00179 2.06828 R4 2.06585 0.00016 0.00101 0.00010 0.00111 2.06697 R5 2.28708 0.00019 -0.00001 0.00017 0.00016 2.28724 R6 2.87540 -0.00048 -0.00001 -0.00108 -0.00109 2.87431 R7 2.87467 -0.00016 -0.00156 -0.00131 -0.00287 2.87180 R8 2.07149 0.00018 0.00134 0.00039 0.00172 2.07322 R9 2.06904 0.00028 0.00093 0.00076 0.00169 2.07073 R10 2.87884 0.00005 0.00411 -0.00085 0.00327 2.88210 R11 2.05967 0.00034 0.00133 0.00052 0.00185 2.06152 R12 2.05887 0.00045 0.00147 0.00075 0.00222 2.06109 R13 2.69709 0.00074 0.00155 0.00201 0.00352 2.70061 R14 2.69171 0.00070 0.00008 0.00145 0.00157 2.69327 R15 2.62202 0.00030 -0.00586 -0.00171 -0.00757 2.61445 R16 2.69320 0.00008 0.00051 0.00025 0.00071 2.69391 R17 2.87639 0.00012 0.00149 0.00139 0.00287 2.87927 R18 2.05944 0.00048 0.00159 0.00087 0.00245 2.06190 R19 2.06957 0.00012 0.00052 0.00010 0.00062 2.07019 R20 2.69714 0.00018 0.00111 0.00044 0.00159 2.69874 R21 2.06802 0.00013 0.00052 -0.00024 0.00029 2.06831 R22 2.05862 0.00043 0.00121 0.00060 0.00180 2.06042 R23 2.70441 0.00038 0.00317 0.00252 0.00570 2.71011 R24 2.86475 -0.00020 -0.00052 -0.00097 -0.00149 2.86326 R25 2.06796 0.00011 0.00100 -0.00017 0.00084 2.06879 R26 2.06668 0.00016 0.00089 -0.00006 0.00083 2.06751 R27 2.06408 0.00023 0.00086 0.00030 0.00115 2.06524 R28 2.06152 0.00027 0.00089 0.00028 0.00117 2.06269 R29 2.06191 0.00021 0.00096 0.00018 0.00114 2.06306 A1 1.91887 -0.00002 -0.00029 -0.00074 -0.00103 1.91784 A2 1.91839 0.00019 -0.00143 0.00078 -0.00065 1.91774 A3 1.93050 -0.00007 -0.00014 -0.00050 -0.00064 1.92986 A4 1.91165 -0.00017 0.00141 -0.00029 0.00112 1.91277 A5 1.91800 0.00001 0.00196 0.00107 0.00304 1.92104 A6 1.86572 0.00007 -0.00151 -0.00030 -0.00182 1.86390 A7 2.12034 0.00010 -0.00068 0.00062 -0.00115 2.11919 A8 2.02775 -0.00008 0.00090 0.00075 0.00055 2.02830 A9 2.13489 -0.00001 -0.00034 0.00048 -0.00096 2.13393 A10 1.98442 0.00005 0.00194 0.00081 0.00275 1.98717 A11 1.86714 -0.00010 -0.00051 -0.00090 -0.00142 1.86572 A12 1.88493 0.00012 0.00004 0.00123 0.00127 1.88620 A13 1.93178 0.00007 0.00057 0.00080 0.00137 1.93314 A14 1.94283 -0.00024 -0.00041 -0.00135 -0.00176 1.94107 A15 1.84586 0.00011 -0.00190 -0.00067 -0.00258 1.84328 A16 1.99080 -0.00046 -0.00105 -0.00363 -0.00469 1.98611 A17 1.92791 0.00004 0.00091 0.00161 0.00253 1.93044 A18 1.92523 0.00005 -0.00092 0.00034 -0.00059 1.92465 A19 1.87384 0.00029 0.00137 0.00164 0.00302 1.87685 A20 1.87842 0.00018 0.00052 0.00012 0.00063 1.87905 A21 1.86224 -0.00007 -0.00077 0.00013 -0.00064 1.86160 A22 1.97054 -0.00011 0.00063 -0.00574 -0.00508 1.96546 A23 1.92390 0.00005 -0.00032 -0.00522 -0.00553 1.91837 A24 1.84585 -0.00099 0.00695 -0.00222 0.00472 1.85057 A25 1.84774 -0.00051 -0.00087 -0.00085 -0.00186 1.84588 A26 1.91316 0.00089 -0.00186 0.00757 0.00570 1.91886 A27 1.96517 0.00073 -0.00474 0.00666 0.00195 1.96712 A28 1.91274 0.00029 0.00376 0.00326 0.00664 1.91938 A29 1.79790 0.00011 0.00168 0.00311 0.00451 1.80241 A30 1.89022 0.00037 -0.00236 0.00133 -0.00094 1.88928 A31 1.92897 -0.00014 -0.00003 -0.00147 -0.00141 1.92756 A32 1.98884 -0.00033 -0.00176 -0.00368 -0.00535 1.98350 A33 1.94865 -0.00007 0.00166 0.00115 0.00284 1.95148 A34 1.90600 0.00008 0.00071 -0.00029 0.00039 1.90639 A35 1.79197 0.00004 0.00168 0.00225 0.00375 1.79572 A36 1.95372 0.00003 0.00078 -0.00034 0.00045 1.95416 A37 1.98710 -0.00036 -0.00120 -0.00190 -0.00304 1.98406 A38 1.93202 -0.00007 0.00097 -0.00029 0.00074 1.93276 A39 1.88830 0.00034 -0.00346 0.00086 -0.00255 1.88575 A40 1.90706 0.00004 0.00111 -0.00037 0.00072 1.90778 A41 1.90967 0.00023 0.00125 0.00222 0.00332 1.91299 A42 2.05292 0.00072 -0.00243 0.00428 0.00185 2.05476 A43 1.88078 -0.00028 -0.00117 -0.00154 -0.00270 1.87808 A44 1.90721 0.00020 -0.00154 -0.00009 -0.00163 1.90558 A45 1.91227 0.00011 -0.00238 -0.00091 -0.00329 1.90898 A46 1.93228 -0.00018 0.00172 -0.00040 0.00131 1.93359 A47 1.93348 -0.00004 0.00338 0.00117 0.00454 1.93802 A48 1.89764 0.00019 -0.00010 0.00171 0.00158 1.89923 A49 1.91974 0.00009 -0.00049 0.00025 -0.00025 1.91949 A50 1.93252 0.00002 -0.00065 -0.00029 -0.00095 1.93158 A51 1.93248 0.00001 -0.00039 -0.00021 -0.00060 1.93189 A52 1.89431 -0.00008 0.00055 -0.00018 0.00037 1.89468 A53 1.89231 -0.00003 0.00045 0.00019 0.00063 1.89294 A54 1.89145 -0.00001 0.00060 0.00025 0.00085 1.89230 D1 -0.07132 -0.00029 0.00038 -0.05307 -0.05268 -0.12399 D2 3.04896 0.00028 -0.01169 0.04263 0.03093 3.07989 D3 2.03431 -0.00039 0.00103 -0.05340 -0.05236 1.98196 D4 -1.12860 0.00018 -0.01104 0.04230 0.03126 -1.09735 D5 -2.19269 -0.00023 -0.00180 -0.05360 -0.05538 -2.24807 D6 0.92758 0.00033 -0.01387 0.04211 0.02823 0.95581 D7 3.05346 -0.00034 0.01575 -0.04060 -0.02484 3.02862 D8 -1.09167 -0.00029 0.01734 -0.03971 -0.02236 -1.11403 D9 0.88824 -0.00016 0.01491 -0.04034 -0.02542 0.86282 D10 -0.10965 0.00023 0.00357 0.05598 0.05954 -0.05011 D11 2.02841 0.00028 0.00516 0.05686 0.06201 2.09042 D12 -2.27487 0.00042 0.00273 0.05623 0.05896 -2.21591 D13 3.08962 -0.00004 -0.00476 0.00194 -0.00281 3.08681 D14 -1.08122 0.00004 -0.00304 0.00273 -0.00031 -1.08153 D15 0.97331 0.00001 -0.00400 0.00408 0.00009 0.97340 D16 0.98759 -0.00000 -0.00586 0.00196 -0.00389 0.98370 D17 3.09993 0.00008 -0.00414 0.00275 -0.00139 3.09854 D18 -1.12872 0.00005 -0.00510 0.00411 -0.00099 -1.12971 D19 -1.06002 -0.00003 -0.00359 0.00313 -0.00046 -1.06047 D20 1.05232 0.00004 -0.00188 0.00392 0.00204 1.05437 D21 3.10686 0.00002 -0.00283 0.00528 0.00244 3.10930 D22 0.97204 -0.00030 -0.01303 0.00477 -0.00828 0.96376 D23 -1.09036 0.00039 -0.01212 0.01308 0.00098 -1.08938 D24 3.06402 0.00008 -0.01047 0.00935 -0.00113 3.06290 D25 -1.17009 -0.00025 -0.01450 0.00390 -0.01062 -1.18071 D26 3.05069 0.00044 -0.01359 0.01221 -0.00136 3.04933 D27 0.92189 0.00013 -0.01194 0.00847 -0.00346 0.91842 D28 3.11411 -0.00040 -0.01453 0.00289 -0.01167 3.10244 D29 1.05170 0.00029 -0.01363 0.01119 -0.00241 1.04929 D30 -1.07710 -0.00002 -0.01197 0.00746 -0.00452 -1.08161 D31 -1.95651 -0.00013 -0.01588 -0.00396 -0.01989 -1.97640 D32 0.14990 -0.00048 -0.01648 -0.01429 -0.03080 0.11910 D33 2.27385 0.00059 -0.02374 -0.00263 -0.02640 2.24744 D34 2.35035 -0.00012 0.00855 -0.00704 0.00148 2.35183 D35 0.21390 0.00030 0.00850 0.00341 0.01185 0.22575 D36 -1.87626 -0.00087 0.01406 -0.00906 0.00497 -1.87129 D37 3.08815 -0.00009 0.00504 -0.00352 0.00150 3.08964 D38 -1.06579 -0.00033 0.00890 -0.00751 0.00144 -1.06436 D39 0.98607 0.00007 0.00361 0.00051 0.00409 0.99015 D40 -0.42318 0.00044 0.01769 0.01885 0.03660 -0.38657 D41 -2.53534 0.00059 0.01993 0.02084 0.04084 -2.49449 D42 1.66063 0.00035 0.02055 0.02124 0.04178 1.70242 D43 0.52907 -0.00028 -0.01233 -0.01629 -0.02860 0.50047 D44 -1.54364 -0.00023 -0.01482 -0.01710 -0.03188 -1.57552 D45 2.56583 -0.00002 -0.01600 -0.01481 -0.03081 2.53503 D46 2.57260 0.00007 -0.01497 -0.01457 -0.02956 2.54304 D47 0.49989 0.00012 -0.01746 -0.01538 -0.03284 0.46705 D48 -1.67382 0.00033 -0.01864 -0.01309 -0.03177 -1.70559 D49 -1.54105 -0.00015 -0.01405 -0.01692 -0.03093 -1.57199 D50 2.66942 -0.00010 -0.01654 -0.01772 -0.03422 2.63521 D51 0.49571 0.00011 -0.01772 -0.01543 -0.03314 0.46257 D52 -0.46205 -0.00005 0.00205 0.00790 0.00998 -0.45207 D53 1.62581 -0.00003 0.00435 0.00862 0.01297 1.63879 D54 -2.56823 0.00019 0.00413 0.00852 0.01270 -2.55553 D55 3.05261 0.00012 0.01300 0.01087 0.02386 3.07647 D56 -1.12990 -0.00015 0.01349 0.00942 0.02291 -1.10699 D57 0.94755 0.00027 0.01100 0.01091 0.02191 0.96945 D58 3.12573 0.00003 0.00335 0.00357 0.00693 3.13265 D59 -1.06380 0.00000 0.00330 0.00332 0.00663 -1.05718 D60 1.03458 0.00001 0.00336 0.00332 0.00668 1.04126 D61 1.04090 0.00007 0.00494 0.00486 0.00981 1.05071 D62 3.13456 0.00004 0.00489 0.00461 0.00951 -3.13912 D63 -1.05024 0.00005 0.00495 0.00460 0.00956 -1.04068 D64 -1.06578 -0.00003 0.00171 0.00219 0.00389 -1.06189 D65 1.02788 -0.00006 0.00166 0.00194 0.00359 1.03147 D66 3.12627 -0.00005 0.00172 0.00194 0.00364 3.12991 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.071917 0.001800 NO RMS Displacement 0.018696 0.001200 NO Predicted change in Energy=-1.282385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107298 -0.016683 0.060614 2 6 0 0.050003 0.003569 1.575842 3 8 0 1.058164 -0.003785 2.245553 4 6 0 -1.337522 -0.051580 2.196508 5 6 0 -1.328837 -0.185155 3.710293 6 6 0 -2.718713 -0.164207 4.337880 7 8 0 -3.585617 -1.157591 3.786518 8 6 0 -4.643702 -0.533343 3.063349 9 6 0 -4.697563 0.866960 3.661457 10 8 0 -3.349616 1.087193 4.078630 11 1 0 -5.381145 0.921770 4.514477 12 1 0 -4.958642 1.641561 2.939900 13 1 0 -5.554566 -1.112562 3.222578 14 1 0 -4.413549 -0.510020 1.992554 15 8 0 -2.531586 -0.398309 5.688536 16 6 0 -3.686918 -0.366641 6.537613 17 6 0 -3.238547 -0.740749 7.935737 18 1 0 -4.090951 -0.719831 8.619364 19 1 0 -2.808739 -1.744033 7.947014 20 1 0 -2.485905 -0.038902 8.300156 21 1 0 -4.116072 0.640399 6.523664 22 1 0 -4.432887 -1.073385 6.162041 23 1 0 -0.846506 -1.116356 4.010791 24 1 0 -0.751428 0.624706 4.157851 25 1 0 -1.860635 0.862695 1.889779 26 1 0 -1.886572 -0.876517 1.728782 27 1 0 1.138070 0.089412 -0.272301 28 1 0 -0.304548 -0.958663 -0.314823 29 1 0 -0.506790 0.785837 -0.358001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516447 0.000000 3 O 2.382912 1.210354 0.000000 4 C 2.578908 1.521017 2.396665 0.000000 5 C 3.925688 2.548077 2.806445 1.519692 0.000000 6 C 5.128656 3.914433 4.320691 2.550656 1.525142 7 O 5.368580 4.410568 5.026981 2.967377 2.458556 8 C 5.644055 4.952960 5.784505 3.451715 3.395306 9 C 6.069068 5.256863 5.990941 3.778844 3.529539 10 O 5.414172 4.358393 4.896828 2.981226 2.416213 11 H 7.130259 6.243078 6.889801 4.761436 4.277054 12 H 6.058367 5.443362 6.276244 4.065940 4.135926 13 H 6.576905 5.947157 6.775852 4.467881 4.353704 14 H 4.941036 4.512285 5.500903 3.116682 3.545648 15 O 6.227588 4.872407 4.989598 3.706787 2.324970 16 C 7.514657 6.222604 6.408530 4.946122 3.686085 17 C 8.586997 7.198390 7.168196 6.085031 4.670123 18 H 9.558866 8.202560 8.225058 7.020043 5.658103 19 H 8.583841 7.198496 7.105495 6.172293 4.750791 20 H 8.638012 7.186726 7.015688 6.210754 4.735720 21 H 7.748525 6.499436 6.744622 5.188782 4.045402 22 H 7.678367 6.503026 6.828950 5.133305 4.054028 23 H 4.209860 2.826117 2.825181 2.160202 1.090907 24 H 4.235108 2.773962 2.706752 2.155861 1.090680 25 H 2.826997 2.118299 3.065412 1.097099 2.166810 26 H 2.738178 2.132666 3.114512 1.095785 2.171505 27 H 1.088384 2.146368 2.520845 3.499065 4.692769 28 H 1.094485 2.150864 3.053573 2.862974 4.224813 29 H 1.093792 2.159099 3.138642 2.813698 4.262581 6 7 8 9 10 6 C 0.000000 7 O 1.429103 0.000000 8 C 2.338007 1.425555 0.000000 9 C 2.331674 2.313196 1.523641 0.000000 10 O 1.425220 2.275980 2.309025 1.428110 0.000000 11 H 2.880812 2.842110 2.183334 1.094501 2.084331 12 H 3.198818 3.230668 2.201053 1.090327 2.047681 13 H 3.191448 2.048614 1.091110 2.201267 3.230101 14 H 2.914209 2.079214 1.095498 2.182195 2.834565 15 O 1.383507 2.303293 3.372073 3.225122 2.338308 16 C 2.411893 2.864330 3.607456 3.288685 2.876457 17 C 3.680652 4.184523 5.075199 4.794051 4.269775 18 H 4.530216 4.878872 5.586556 5.240870 4.942992 19 H 3.940787 4.272842 5.355655 5.361990 4.824187 20 H 3.971087 4.778468 5.685483 5.218194 4.453692 21 H 2.716184 3.317547 3.691862 2.929452 2.601013 22 H 2.663186 2.523503 3.152457 3.176148 3.190952 23 H 2.125732 2.748586 3.956798 4.345828 3.335535 24 H 2.127206 3.368545 4.205807 3.984605 2.640218 25 H 2.789986 3.264159 3.327409 3.344700 2.656790 26 H 2.829706 2.683287 3.082304 3.831006 3.393883 27 H 6.016051 6.351555 6.703975 7.080512 6.329731 28 H 5.301604 5.256043 5.515542 6.200184 5.723670 29 H 5.276977 5.516623 5.528102 5.807340 5.277894 11 12 13 14 15 11 H 0.000000 12 H 1.782106 0.000000 13 H 2.416109 2.832001 0.000000 14 H 3.057182 2.413274 1.782677 0.000000 15 O 3.352761 4.196031 3.966045 4.149042 0.000000 16 C 2.936577 4.312042 3.877366 4.605010 1.434129 17 C 4.365743 5.795906 5.264604 6.062615 2.380540 18 H 4.605382 6.211712 5.605506 6.637974 3.335378 19 H 5.050355 6.415257 5.500783 6.289181 2.643579 20 H 4.861756 6.137650 6.029198 6.612384 2.636631 21 H 2.390901 3.815182 4.004910 4.684327 2.070495 22 H 2.755776 4.246122 3.146449 4.207420 2.072409 23 H 4.997060 5.065825 4.773587 4.143034 2.483931 24 H 4.652925 4.496449 5.192588 4.403095 2.560961 25 H 4.391642 3.362594 4.395807 2.900393 4.058431 26 H 4.817257 4.152726 3.967533 2.567004 4.040343 27 H 8.130574 7.063803 7.645280 6.025726 7.016825 28 H 7.254654 6.246197 6.332423 4.733831 6.427598 29 H 6.893392 5.606015 6.473369 4.739950 6.485569 16 17 18 19 20 16 C 0.000000 17 C 1.515171 0.000000 18 H 2.149807 1.092875 0.000000 19 H 2.157502 1.091531 1.773446 0.000000 20 H 2.157870 1.091724 1.772493 1.770989 0.000000 21 H 1.094759 2.161382 2.498562 3.069293 2.504960 22 H 1.094080 2.164045 2.506063 2.504746 3.071226 23 H 3.874899 4.611739 5.650009 4.442768 4.716693 24 H 3.906807 4.724686 5.732826 4.919473 4.539547 25 H 5.142853 6.404941 7.264021 6.662133 6.503597 26 H 5.160046 6.353940 7.236294 6.345816 6.651598 27 H 8.358435 9.338942 10.346944 9.300321 9.307883 28 H 7.664646 8.759428 9.706368 8.668664 8.934324 29 H 7.680554 8.864482 9.782960 8.981786 8.919685 21 22 23 24 25 21 H 0.000000 22 H 1.779943 0.000000 23 H 4.482274 4.182326 0.000000 24 H 4.113168 4.522547 1.749847 0.000000 25 H 5.158420 5.349496 3.073075 2.535966 0.000000 26 H 5.501145 5.116274 2.519291 3.072881 1.746840 27 H 8.607830 8.590019 4.872094 4.845925 3.776876 28 H 7.990596 7.681544 4.362285 4.765666 3.255614 29 H 7.772090 7.834659 4.777038 4.525342 2.625132 26 27 28 29 26 H 0.000000 27 H 3.753108 0.000000 28 H 2.585705 1.783653 0.000000 29 H 3.003645 1.788272 1.756715 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 -4.450173 0.271504 0.158842 2 6 0 -3.210622 -0.576953 -0.049114 3 8 0 -3.285149 -1.774362 -0.209159 4 6 0 -1.876940 0.148932 0.039617 5 6 0 -0.670234 -0.772801 -0.021471 6 6 0 0.666372 -0.038376 -0.008652 7 8 0 0.802572 0.835250 1.114096 8 6 0 0.832193 2.191231 0.675186 9 6 0 1.267060 2.078183 -0.780697 10 8 0 0.774639 0.792824 -1.161316 11 1 0 2.355386 2.123518 -0.887584 12 1 0 0.809414 2.822049 -1.433412 13 1 0 1.538714 2.737798 1.301775 14 1 0 -0.160141 2.645652 0.769481 15 8 0 1.640913 -1.019387 0.035825 16 6 0 3.011809 -0.600649 -0.009228 17 6 0 3.873954 -1.836875 0.146319 18 1 0 4.931042 -1.562116 0.108229 19 1 0 3.676526 -2.326618 1.101626 20 1 0 3.673202 -2.550454 -0.655158 21 1 0 3.206519 -0.109310 -0.967962 22 1 0 3.199917 0.113542 0.797963 23 1 0 -0.672921 -1.465197 0.821536 24 1 0 -0.704820 -1.381246 -0.926005 25 1 0 -1.853728 0.874980 -0.782540 26 1 0 -1.874715 0.744676 0.959307 27 1 0 -5.342357 -0.334385 0.012253 28 1 0 -4.451073 0.687185 1.171316 29 1 0 -4.455274 1.120145 -0.531205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3593356 0.4234707 0.3539596 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 875.2659587811 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.26D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000296 -0.000044 0.000138 Ang= -0.04 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. SCF Done: E(RB3LYP) = -653.683986350 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0040 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 -0.000901625 0.002922910 0.000171292 2 6 -0.000177337 -0.009167266 0.000096914 3 8 0.000312696 0.002891849 0.000201319 4 6 -0.000362967 0.003297078 -0.001370242 5 6 -0.000045499 -0.000279520 0.001510266 6 6 -0.000964130 0.000777112 -0.001457845 7 8 0.000252470 0.000220117 -0.000763874 8 6 0.000294653 -0.000738636 0.000770204 9 6 0.001392092 0.000542859 -0.000464932 10 8 -0.001289939 -0.000107558 -0.000063517 11 1 0.000082446 0.000083250 0.000001669 12 1 -0.000567907 -0.000357359 0.000081196 13 1 -0.000168485 0.000583741 -0.000364851 14 1 0.000011079 -0.000072254 0.000191662 15 8 0.000599300 -0.000581794 0.001821251 16 6 0.000585094 0.000560502 -0.001297171 17 6 -0.000186811 0.000063999 -0.000069090 18 1 0.000217192 -0.000091564 0.000010114 19 1 -0.000081978 0.000137779 0.000148161 20 1 -0.000150778 -0.000199998 -0.000015091 21 1 0.000201824 -0.000277250 0.000334595 22 1 0.000131966 -0.000092686 0.000407110 23 1 -0.000083382 0.000217799 -0.000385520 24 1 -0.000188294 -0.000214326 0.000071573 25 1 -0.000377957 -0.000214624 0.000532176 26 1 0.000791874 -0.000007803 0.000024102 27 1 -0.000220282 0.000038709 -0.000215946 28 1 0.000477065 0.000065606 0.000635304 29 1 0.000417620 -0.000000671 -0.000540831 ------------------------------------------------------------------- Cartesian Forces: Max 0.009167266 RMS 0.001257183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001567067 RMS 0.000437563 Search for a local minimum. Step number 5 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= 1.51D-04 DEPred=-1.28D-04 R=-1.18D+00 Trust test=-1.18D+00 RLast= 2.08D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00210 0.00266 0.00281 0.00318 0.00517 Eigenvalues --- 0.00575 0.01340 0.01372 0.01509 0.02412 Eigenvalues --- 0.03354 0.03963 0.04728 0.04918 0.05076 Eigenvalues --- 0.05197 0.05334 0.05549 0.05624 0.05634 Eigenvalues --- 0.05649 0.06079 0.07070 0.07344 0.07388 Eigenvalues --- 0.08094 0.08525 0.09678 0.10189 0.11075 Eigenvalues --- 0.11206 0.11314 0.11532 0.12320 0.13212 Eigenvalues --- 0.13585 0.14408 0.15870 0.16000 0.16000 Eigenvalues --- 0.16007 0.16025 0.16298 0.16485 0.21599 Eigenvalues --- 0.21889 0.22036 0.22418 0.23560 0.24946 Eigenvalues --- 0.24954 0.25846 0.28108 0.28807 0.29094 Eigenvalues --- 0.30007 0.30390 0.30624 0.31749 0.31840 Eigenvalues --- 0.31902 0.31913 0.31933 0.31942 0.31974 Eigenvalues --- 0.32032 0.32072 0.32094 0.32127 0.32174 Eigenvalues --- 0.32184 0.32222 0.32261 0.32620 0.37730 Eigenvalues --- 0.39538 0.41360 0.42593 0.43110 0.44096 Eigenvalues --- 0.99909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.66300369D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39407 0.35182 0.25411 Iteration 1 RMS(Cart)= 0.02106639 RMS(Int)= 0.00029330 Iteration 2 RMS(Cart)= 0.00048475 RMS(Int)= 0.00006270 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86567 -0.00010 -0.00071 0.00087 0.00016 2.86583 R2 2.05675 -0.00014 -0.00081 0.00064 -0.00017 2.05658 R3 2.06828 -0.00046 -0.00155 0.00149 -0.00005 2.06822 R4 2.06697 -0.00003 -0.00111 0.00117 0.00006 2.06702 R5 2.28724 0.00035 -0.00009 0.00028 0.00019 2.28743 R6 2.87431 -0.00034 0.00067 -0.00136 -0.00069 2.87362 R7 2.87180 0.00045 0.00241 -0.00303 -0.00062 2.87118 R8 2.07322 -0.00015 -0.00162 0.00184 0.00021 2.07343 R9 2.07073 -0.00040 -0.00143 0.00157 0.00014 2.07087 R10 2.88210 -0.00062 -0.00376 0.00265 -0.00111 2.88099 R11 2.06152 -0.00033 -0.00170 0.00164 -0.00005 2.06146 R12 2.06109 -0.00023 -0.00198 0.00212 0.00014 2.06123 R13 2.70061 -0.00009 -0.00280 0.00394 0.00117 2.70178 R14 2.69327 0.00037 -0.00099 0.00200 0.00100 2.69428 R15 2.61445 0.00157 0.00712 -0.00838 -0.00126 2.61319 R16 2.69391 -0.00042 -0.00065 0.00034 -0.00028 2.69362 R17 2.87927 -0.00011 -0.00239 0.00369 0.00130 2.88057 R18 2.06190 -0.00022 -0.00218 0.00240 0.00022 2.06212 R19 2.07019 -0.00019 -0.00060 0.00051 -0.00008 2.07011 R20 2.69874 -0.00082 -0.00144 0.00122 -0.00027 2.69847 R21 2.06831 -0.00005 -0.00040 0.00010 -0.00030 2.06800 R22 2.06042 -0.00017 -0.00162 0.00166 0.00005 2.06047 R23 2.71011 -0.00086 -0.00483 0.00656 0.00173 2.71184 R24 2.86326 0.00003 0.00113 -0.00169 -0.00056 2.86270 R25 2.06879 -0.00034 -0.00094 0.00049 -0.00045 2.06834 R26 2.06751 -0.00017 -0.00089 0.00063 -0.00026 2.06726 R27 2.06524 -0.00016 -0.00107 0.00107 0.00000 2.06524 R28 2.06269 -0.00016 -0.00110 0.00104 -0.00006 2.06264 R29 2.06306 -0.00024 -0.00111 0.00097 -0.00014 2.06292 A1 1.91784 0.00024 0.00075 -0.00098 -0.00023 1.91761 A2 1.91774 -0.00093 0.00101 -0.00307 -0.00205 1.91569 A3 1.92986 0.00106 0.00045 0.00167 0.00212 1.93198 A4 1.91277 -0.00003 -0.00129 0.00102 -0.00027 1.91250 A5 1.92104 -0.00056 -0.00269 0.00309 0.00040 1.92143 A6 1.86390 0.00021 0.00176 -0.00175 0.00002 1.86392 A7 2.11919 0.00006 0.00099 -0.00031 0.00033 2.11953 A8 2.02830 -0.00012 -0.00073 0.00183 0.00076 2.02906 A9 2.13393 0.00017 0.00073 0.00020 0.00058 2.13451 A10 1.98717 -0.00030 -0.00250 0.00293 0.00043 1.98760 A11 1.86572 0.00081 0.00108 0.00117 0.00226 1.86798 A12 1.88620 -0.00050 -0.00079 -0.00074 -0.00152 1.88468 A13 1.93314 -0.00043 -0.00107 0.00120 0.00013 1.93327 A14 1.94107 0.00035 0.00124 -0.00188 -0.00063 1.94044 A15 1.84328 0.00011 0.00238 -0.00306 -0.00068 1.84260 A16 1.98611 0.00016 0.00330 -0.00582 -0.00253 1.98359 A17 1.93044 -0.00027 -0.00192 0.00267 0.00074 1.93118 A18 1.92465 0.00011 0.00075 0.00044 0.00120 1.92584 A19 1.87685 0.00011 -0.00242 0.00322 0.00080 1.87765 A20 1.87905 -0.00016 -0.00061 0.00043 -0.00016 1.87889 A21 1.86160 0.00005 0.00072 -0.00066 0.00007 1.86167 A22 1.96546 -0.00007 0.00280 -0.00754 -0.00477 1.96070 A23 1.91837 0.00046 0.00349 -0.00658 -0.00311 1.91526 A24 1.85057 -0.00120 -0.00587 0.00446 -0.00139 1.84918 A25 1.84588 -0.00026 0.00150 -0.00151 0.00008 1.84597 A26 1.91886 0.00055 -0.00265 0.00726 0.00460 1.92345 A27 1.96712 0.00057 0.00087 0.00374 0.00457 1.97168 A28 1.91938 0.00005 -0.00565 0.00681 0.00146 1.92084 A29 1.80241 0.00014 -0.00346 0.00555 0.00230 1.80471 A30 1.88928 0.00032 0.00159 -0.00053 0.00100 1.89028 A31 1.92756 -0.00009 0.00087 -0.00244 -0.00164 1.92592 A32 1.98350 -0.00027 0.00400 -0.00667 -0.00274 1.98076 A33 1.95148 -0.00007 -0.00244 0.00382 0.00136 1.95285 A34 1.90639 -0.00001 -0.00054 0.00031 -0.00022 1.90617 A35 1.79572 0.00001 -0.00300 0.00446 0.00158 1.79731 A36 1.95416 0.00003 -0.00061 0.00076 0.00015 1.95431 A37 1.98406 -0.00021 0.00236 -0.00354 -0.00122 1.98284 A38 1.93276 -0.00006 -0.00087 0.00036 -0.00055 1.93221 A39 1.88575 0.00034 0.00304 -0.00250 0.00051 1.88625 A40 1.90778 -0.00008 -0.00091 0.00055 -0.00036 1.90743 A41 1.91299 0.00017 -0.00256 0.00347 0.00104 1.91403 A42 2.05476 0.00028 -0.00007 0.00300 0.00294 2.05770 A43 1.87808 0.00007 0.00214 -0.00285 -0.00071 1.87737 A44 1.90558 0.00014 0.00165 -0.00185 -0.00020 1.90539 A45 1.90898 0.00019 0.00302 -0.00373 -0.00071 1.90827 A46 1.93359 -0.00025 -0.00154 0.00136 -0.00017 1.93342 A47 1.93802 -0.00040 -0.00421 0.00483 0.00062 1.93865 A48 1.89923 0.00025 -0.00092 0.00201 0.00111 1.90034 A49 1.91949 0.00018 0.00036 0.00001 0.00037 1.91986 A50 1.93158 0.00015 0.00085 -0.00097 -0.00011 1.93147 A51 1.93189 0.00005 0.00053 -0.00070 -0.00017 1.93172 A52 1.89468 -0.00018 -0.00046 0.00023 -0.00023 1.89445 A53 1.89294 -0.00011 -0.00058 0.00063 0.00006 1.89300 A54 1.89230 -0.00010 -0.00077 0.00085 0.00008 1.89238 D1 -0.12399 0.00114 0.03175 0.00042 0.03216 -0.09183 D2 3.07989 -0.00084 -0.01369 -0.02990 -0.04358 3.03631 D3 1.98196 0.00067 0.03128 -0.00089 0.03039 2.01234 D4 -1.09735 -0.00132 -0.01416 -0.03120 -0.04535 -1.14270 D5 -2.24807 0.00099 0.03433 -0.00390 0.03042 -2.21765 D6 0.95581 -0.00099 -0.01110 -0.03422 -0.04532 0.91049 D7 3.02862 0.00106 0.00824 0.03746 0.04570 3.07432 D8 -1.11403 0.00091 0.00604 0.04172 0.04777 -1.06626 D9 0.86282 0.00119 0.00895 0.03841 0.04737 0.91019 D10 -0.05011 -0.00093 -0.03762 0.00689 -0.03074 -0.08085 D11 2.09042 -0.00109 -0.03981 0.01115 -0.02867 2.06176 D12 -2.21591 -0.00081 -0.03691 0.00784 -0.02907 -2.24498 D13 3.08681 0.00038 0.00376 0.00106 0.00482 3.09163 D14 -1.08153 0.00043 0.00151 0.00312 0.00463 -1.07690 D15 0.97340 0.00039 0.00168 0.00423 0.00591 0.97931 D16 0.98370 -0.00014 0.00489 -0.00341 0.00148 0.98518 D17 3.09854 -0.00009 0.00264 -0.00134 0.00130 3.09983 D18 -1.12971 -0.00013 0.00281 -0.00024 0.00258 -1.12714 D19 -1.06047 -0.00023 0.00183 0.00081 0.00264 -1.05784 D20 1.05437 -0.00018 -0.00043 0.00288 0.00245 1.05682 D21 3.10930 -0.00022 -0.00025 0.00398 0.00373 3.11303 D22 0.96376 -0.00004 0.01066 -0.00835 0.00233 0.96609 D23 -1.08938 0.00003 0.00465 0.00260 0.00723 -1.08216 D24 3.06290 -0.00018 0.00521 -0.00089 0.00433 3.06722 D25 -1.18071 0.00013 0.01271 -0.01026 0.00247 -1.17824 D26 3.04933 0.00020 0.00671 0.00069 0.00737 3.05669 D27 0.91842 -0.00001 0.00727 -0.00280 0.00447 0.92289 D28 3.10244 0.00010 0.01336 -0.01131 0.00208 3.10451 D29 1.04929 0.00017 0.00736 -0.00036 0.00697 1.05626 D30 -1.08161 -0.00005 0.00792 -0.00385 0.00407 -1.07754 D31 -1.97640 -0.00049 0.01892 -0.02244 -0.00349 -1.97989 D32 0.11910 -0.00014 0.02580 -0.03573 -0.00992 0.10919 D33 2.24744 0.00069 0.02628 -0.02809 -0.00178 2.24567 D34 2.35183 0.00007 -0.00460 -0.00074 -0.00531 2.34652 D35 0.22575 0.00006 -0.01086 0.01288 0.00207 0.22782 D36 -1.87129 -0.00077 -0.00910 0.00283 -0.00625 -1.87754 D37 3.08964 0.00008 -0.00309 0.00178 -0.00129 3.08836 D38 -1.06436 -0.00042 -0.00472 -0.00049 -0.00528 -1.06964 D39 0.99015 -0.00003 -0.00404 0.00480 0.00081 0.99096 D40 -0.38657 0.00021 -0.02984 0.04328 0.01340 -0.37317 D41 -2.49449 0.00030 -0.03338 0.04832 0.01488 -2.47961 D42 1.70242 0.00017 -0.03421 0.04971 0.01550 1.71791 D43 0.50047 -0.00014 0.02267 -0.03415 -0.01151 0.48896 D44 -1.57552 -0.00009 0.02573 -0.03756 -0.01185 -1.58738 D45 2.53503 0.00017 0.02559 -0.03612 -0.01053 2.52450 D46 2.54304 0.00019 0.02439 -0.03464 -0.01025 2.53279 D47 0.46705 0.00025 0.02746 -0.03806 -0.01059 0.45645 D48 -1.70559 0.00050 0.02732 -0.03661 -0.00927 -1.71486 D49 -1.57199 -0.00008 0.02483 -0.03638 -0.01159 -1.58357 D50 2.63521 -0.00003 0.02789 -0.03980 -0.01193 2.62327 D51 0.46257 0.00022 0.02775 -0.03835 -0.01061 0.45196 D52 -0.45207 0.00009 -0.00693 0.01296 0.00600 -0.44607 D53 1.63879 0.00010 -0.00974 0.01656 0.00680 1.64559 D54 -2.55553 0.00018 -0.00948 0.01588 0.00636 -2.54917 D55 3.07647 -0.00009 -0.02009 0.02749 0.00740 3.08387 D56 -1.10699 -0.00027 -0.01972 0.02639 0.00667 -1.10032 D57 0.96945 0.00023 -0.01803 0.02552 0.00748 0.97694 D58 3.13265 0.00001 -0.00565 0.00726 0.00161 3.13426 D59 -1.05718 -0.00000 -0.00544 0.00693 0.00149 -1.05569 D60 1.04126 -0.00000 -0.00550 0.00691 0.00141 1.04267 D61 1.05071 -0.00005 -0.00808 0.01047 0.00238 1.05310 D62 -3.13912 -0.00007 -0.00788 0.01015 0.00226 -3.13685 D63 -1.04068 -0.00007 -0.00794 0.01012 0.00218 -1.03850 D64 -1.06189 0.00007 -0.00310 0.00376 0.00067 -1.06122 D65 1.03147 0.00005 -0.00289 0.00343 0.00054 1.03201 D66 3.12991 0.00005 -0.00295 0.00341 0.00046 3.13037 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.100275 0.001800 NO RMS Displacement 0.021098 0.001200 NO Predicted change in Energy=-2.359945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101167 0.009834 0.062776 2 6 0 0.047305 -0.032665 1.577755 3 8 0 1.056539 -0.021489 2.245976 4 6 0 -1.339315 -0.071310 2.200789 5 6 0 -1.330143 -0.206229 3.714124 6 6 0 -2.720238 -0.174999 4.339372 7 8 0 -3.588399 -1.165806 3.783762 8 6 0 -4.644273 -0.539721 3.059245 9 6 0 -4.687787 0.867490 3.643579 10 8 0 -3.341446 1.079617 4.069556 11 1 0 -5.377272 0.938070 4.490461 12 1 0 -4.936243 1.636678 2.911807 13 1 0 -5.559917 -1.109009 3.227436 14 1 0 -4.417422 -0.530109 1.987581 15 8 0 -2.534648 -0.405861 5.690114 16 6 0 -3.687919 -0.364168 6.543098 17 6 0 -3.234955 -0.726948 7.942408 18 1 0 -4.084718 -0.700055 8.629111 19 1 0 -2.805776 -1.730370 7.960339 20 1 0 -2.480596 -0.022620 8.298160 21 1 0 -4.114267 0.643681 6.522081 22 1 0 -4.436000 -1.072748 6.175670 23 1 0 -0.854828 -1.141165 4.014106 24 1 0 -0.747361 0.599096 4.163085 25 1 0 -1.854563 0.847951 1.895258 26 1 0 -1.897435 -0.890563 1.733639 27 1 0 1.129706 0.142475 -0.267229 28 1 0 -0.298435 -0.922591 -0.347998 29 1 0 -0.524780 0.819322 -0.323701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516531 0.000000 3 O 2.383292 1.210454 0.000000 4 C 2.579278 1.520652 2.396799 0.000000 5 C 3.927808 2.547855 2.808174 1.519365 0.000000 6 C 5.126769 3.912299 4.320870 2.547790 1.524556 7 O 5.370360 4.401002 5.024908 2.960085 2.454660 8 C 5.639152 4.945991 5.781802 3.446607 3.394634 9 C 6.040845 5.243950 5.978366 3.765003 3.525850 10 O 5.389834 4.350848 4.886733 2.970766 2.413518 11 H 7.104879 6.233155 6.881307 4.750425 4.276841 12 H 6.011581 5.422375 6.253502 4.044831 4.128435 13 H 6.581395 5.943140 6.776685 4.465905 4.352340 14 H 4.941058 4.511008 5.503609 3.119406 3.552061 15 O 6.227941 4.870036 4.990637 3.703529 2.322761 16 C 7.516091 6.222253 6.410349 4.945437 3.686075 17 C 8.588431 7.194725 7.166863 6.081899 4.666673 18 H 9.560736 8.200040 8.224195 7.018253 5.655850 19 H 8.593610 7.194419 7.105752 6.170527 4.746666 20 H 8.630649 7.180127 7.010011 6.203452 4.729761 21 H 7.739139 6.497883 6.742756 5.185087 4.044541 22 H 7.689300 6.505584 6.834883 5.137315 4.056650 23 H 4.225131 2.824610 2.834305 2.160424 1.090880 24 H 4.228447 2.777508 2.704531 2.156493 1.090756 25 H 2.808080 2.119763 3.058341 1.097211 2.166700 26 H 2.756249 2.131268 3.121497 1.095856 2.170819 27 H 1.088296 2.146213 2.519610 3.497554 4.692933 28 H 1.094456 2.149425 3.062131 2.881741 4.251874 29 H 1.093822 2.160717 3.132215 2.798168 4.243159 6 7 8 9 10 6 C 0.000000 7 O 1.429722 0.000000 8 C 2.339585 1.425404 0.000000 9 C 2.332845 2.315729 1.524330 0.000000 10 O 1.425750 2.276970 2.310918 1.427967 0.000000 11 H 2.884715 2.850576 2.183926 1.094340 2.083694 12 H 3.198562 3.229691 2.200840 1.090353 2.047945 13 H 3.189444 2.049294 1.091229 2.200076 3.228136 14 H 2.921893 2.077897 1.095453 2.183737 2.843160 15 O 1.382839 2.306965 3.374894 3.231986 2.341746 16 C 2.414250 2.875146 3.616997 3.305137 2.884956 17 C 3.681229 4.196648 5.085913 4.809666 4.274810 18 H 4.532036 4.892920 5.600198 5.260839 4.950680 19 H 3.941815 4.286611 5.368281 5.378222 4.829200 20 H 3.968961 4.786845 5.691671 5.227726 4.453884 21 H 2.716206 3.324029 3.697645 2.943602 2.608097 22 H 2.668667 2.539352 3.168532 3.199907 3.204129 23 H 2.125800 2.743369 3.953908 4.343220 3.334399 24 H 2.126627 3.366046 4.207291 3.983577 2.639873 25 H 2.787385 3.260039 3.326106 3.329289 2.644251 26 H 2.824691 2.671727 3.070088 3.811126 3.379835 27 H 6.011957 6.354734 6.698482 7.047218 6.298979 28 H 5.328739 5.287198 5.535540 6.197055 5.725691 29 H 5.249091 5.495248 5.501050 5.750848 5.225138 11 12 13 14 15 11 H 0.000000 12 H 1.781771 0.000000 13 H 2.412286 2.833264 0.000000 14 H 3.056349 2.412122 1.782600 0.000000 15 O 3.365386 4.202215 3.963767 4.155602 0.000000 16 C 2.960246 4.329894 3.879791 4.616541 1.435045 17 C 4.390643 5.812750 5.270899 6.074285 2.380411 18 H 4.634930 6.234821 5.614406 6.652030 3.335712 19 H 5.076733 6.431453 5.511058 6.301736 2.642302 20 H 4.879777 6.147868 6.031144 6.620593 2.636608 21 H 2.410254 3.833506 4.002063 4.693759 2.070967 22 H 2.787348 4.271303 3.155406 4.223137 2.072593 23 H 5.000263 5.058599 4.770508 4.143943 2.484244 24 H 4.653832 4.493219 5.191701 4.413306 2.556589 25 H 4.376377 3.339493 4.397049 2.911326 4.054071 26 H 4.801378 4.124243 3.961430 2.558271 4.036665 27 H 8.099959 7.009611 7.650487 6.025542 7.015561 28 H 7.257226 6.219763 6.364093 4.751318 6.459602 29 H 6.836441 5.531509 6.456132 4.723944 6.458065 16 17 18 19 20 16 C 0.000000 17 C 1.514877 0.000000 18 H 2.149818 1.092878 0.000000 19 H 2.157141 1.091499 1.773273 0.000000 20 H 2.157435 1.091648 1.772471 1.770953 0.000000 21 H 1.094521 2.160821 2.499215 3.068690 2.503457 22 H 1.093944 2.164128 2.506327 2.505024 3.071049 23 H 3.876330 4.611739 5.650225 4.441410 4.716713 24 H 3.903745 4.714848 5.724607 4.907405 4.526530 25 H 5.141289 6.399517 7.260488 6.658661 6.492070 26 H 5.158859 6.353309 7.236576 6.348398 6.647280 27 H 8.357437 9.338324 10.346252 9.310663 9.296635 28 H 7.699847 8.797287 9.745458 8.715948 8.962579 29 H 7.652387 8.835415 9.753692 8.962656 8.880910 21 22 23 24 25 21 H 0.000000 22 H 1.780349 0.000000 23 H 4.483253 4.183519 0.000000 24 H 4.111314 4.522347 1.749929 0.000000 25 H 5.153201 5.354888 3.073365 2.535916 0.000000 26 H 5.495218 5.119486 2.519992 3.073103 1.746536 27 H 8.593322 8.600279 4.890392 4.833174 3.752320 28 H 8.013225 7.726593 4.402874 4.781939 3.254006 29 H 7.731752 7.817889 4.771688 4.497699 2.587068 26 27 28 29 26 H 0.000000 27 H 3.772826 0.000000 28 H 2.625079 1.783389 0.000000 29 H 3.006748 1.788472 1.756726 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 -4.446701 0.270213 0.124779 2 6 0 -3.204283 -0.587129 -0.020916 3 8 0 -3.279078 -1.781972 -0.199672 4 6 0 -1.871651 0.141650 0.052257 5 6 0 -0.663620 -0.777922 -0.007053 6 6 0 0.669213 -0.037779 -0.002947 7 8 0 0.800154 0.839571 1.118309 8 6 0 0.824806 2.195073 0.678098 9 6 0 1.243274 2.084340 -0.783478 10 8 0 0.762114 0.793059 -1.157867 11 1 0 2.329405 2.142472 -0.903972 12 1 0 0.769087 2.822750 -1.430601 13 1 0 1.539314 2.742755 1.294786 14 1 0 -0.166499 2.648636 0.785859 15 8 0 1.646538 -1.015198 0.038702 16 6 0 3.017962 -0.596186 -0.015885 17 6 0 3.880104 -1.833462 0.128029 18 1 0 4.937208 -1.559613 0.084209 19 1 0 3.688746 -2.327411 1.082370 20 1 0 3.673243 -2.543043 -0.675338 21 1 0 3.204926 -0.102037 -0.974444 22 1 0 3.211960 0.114695 0.792649 23 1 0 -0.661442 -1.465287 0.840027 24 1 0 -0.698265 -1.391838 -0.907972 25 1 0 -1.853418 0.861803 -0.775341 26 1 0 -1.865611 0.744726 0.967224 27 1 0 -5.335284 -0.333607 -0.049037 28 1 0 -4.485132 0.697992 1.131438 29 1 0 -4.420691 1.110546 -0.574942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3562552 0.4241676 0.3541623 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 875.2120466469 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.28D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000256 -0.000339 -0.001205 Ang= 0.15 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. SCF Done: E(RB3LYP) = -653.684165772 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0040 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 -0.000892806 -0.000503244 0.000300326 2 6 -0.000207126 0.001526529 0.000202095 3 8 0.000176226 -0.000620677 0.000062108 4 6 -0.000139857 0.000009119 -0.001627721 5 6 0.000253070 -0.000267437 0.001528335 6 6 -0.000344537 0.000663307 -0.002862448 7 8 -0.000151798 0.000512464 0.000418954 8 6 0.000221589 -0.000711223 0.000800780 9 6 0.001528458 0.000283435 -0.000326340 10 8 -0.001454099 -0.000437972 0.000637963 11 1 0.000003709 0.000052406 0.000127084 12 1 -0.000543360 -0.000308114 0.000120681 13 1 -0.000104020 0.000494536 -0.000449512 14 1 -0.000027679 0.000037326 0.000199989 15 8 -0.000281490 -0.000328713 0.002068356 16 6 0.000878408 0.000530884 -0.001856765 17 6 -0.000199795 -0.000035720 0.000028465 18 1 0.000205201 -0.000071844 -0.000011416 19 1 -0.000064843 0.000121552 0.000154707 20 1 -0.000120418 -0.000180034 0.000006353 21 1 0.000073793 -0.000177866 0.000222562 22 1 -0.000000423 -0.000097060 0.000340392 23 1 -0.000095311 0.000186287 -0.000379103 24 1 -0.000122820 -0.000227592 -0.000099005 25 1 0.000394660 -0.000286206 0.000373276 26 1 0.000287554 -0.000082102 0.000202707 27 1 -0.000164013 -0.000074268 -0.000195079 28 1 0.000443428 0.000024459 -0.000088444 29 1 0.000448299 -0.000032231 0.000100701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862448 RMS 0.000645954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001279944 RMS 0.000300179 Search for a local minimum. Step number 6 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.79D-04 DEPred=-2.36D-04 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 6.0093D-01 4.3319D-01 Trust test= 7.60D-01 RLast= 1.44D-01 DXMaxT set to 4.33D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00243 0.00277 0.00305 0.00376 0.00519 Eigenvalues --- 0.00620 0.01350 0.01365 0.01508 0.02876 Eigenvalues --- 0.03374 0.03977 0.04730 0.04783 0.05151 Eigenvalues --- 0.05159 0.05340 0.05550 0.05622 0.05646 Eigenvalues --- 0.05664 0.06090 0.07196 0.07360 0.07499 Eigenvalues --- 0.08461 0.08790 0.09679 0.10104 0.11080 Eigenvalues --- 0.11184 0.11254 0.11526 0.12303 0.13201 Eigenvalues --- 0.13613 0.14591 0.15937 0.16000 0.16000 Eigenvalues --- 0.16007 0.16041 0.16312 0.16441 0.21825 Eigenvalues --- 0.21997 0.22098 0.22361 0.23099 0.25000 Eigenvalues --- 0.25020 0.26726 0.28176 0.28876 0.29101 Eigenvalues --- 0.30251 0.30601 0.30795 0.31738 0.31848 Eigenvalues --- 0.31889 0.31924 0.31929 0.31972 0.31976 Eigenvalues --- 0.32014 0.32075 0.32095 0.32129 0.32171 Eigenvalues --- 0.32182 0.32220 0.32260 0.33046 0.37932 Eigenvalues --- 0.39554 0.42022 0.42870 0.43310 0.44858 Eigenvalues --- 0.99895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.05660571D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86325 0.07332 -0.25789 0.32132 Iteration 1 RMS(Cart)= 0.01305045 RMS(Int)= 0.00006773 Iteration 2 RMS(Cart)= 0.00011300 RMS(Int)= 0.00003698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86583 -0.00014 -0.00037 -0.00015 -0.00052 2.86531 R2 2.05658 -0.00010 -0.00045 0.00056 0.00011 2.05669 R3 2.06822 -0.00015 -0.00069 0.00029 -0.00040 2.06782 R4 2.06702 -0.00032 -0.00063 0.00016 -0.00047 2.06655 R5 2.28743 0.00018 -0.00003 0.00011 0.00008 2.28751 R6 2.87362 -0.00033 0.00017 -0.00071 -0.00054 2.87307 R7 2.87118 0.00066 0.00112 0.00150 0.00261 2.87380 R8 2.07343 -0.00053 -0.00087 -0.00025 -0.00112 2.07230 R9 2.07087 -0.00017 -0.00064 0.00014 -0.00049 2.07038 R10 2.88099 0.00020 -0.00231 0.00228 -0.00002 2.88097 R11 2.06146 -0.00031 -0.00084 0.00028 -0.00055 2.06091 R12 2.06123 -0.00027 -0.00096 0.00041 -0.00056 2.06068 R13 2.70178 -0.00040 -0.00123 -0.00038 -0.00157 2.70021 R14 2.69428 -0.00008 -0.00028 -0.00009 -0.00038 2.69390 R15 2.61319 0.00104 0.00386 0.00113 0.00499 2.61818 R16 2.69362 -0.00048 -0.00029 -0.00087 -0.00112 2.69250 R17 2.88057 -0.00028 -0.00118 -0.00045 -0.00164 2.87893 R18 2.06212 -0.00024 -0.00106 0.00051 -0.00055 2.06158 R19 2.07011 -0.00020 -0.00031 0.00016 -0.00015 2.06996 R20 2.69847 -0.00091 -0.00067 -0.00131 -0.00202 2.69645 R21 2.06800 0.00010 -0.00026 0.00086 0.00060 2.06860 R22 2.06047 -0.00018 -0.00078 0.00057 -0.00022 2.06025 R23 2.71184 -0.00128 -0.00233 -0.00170 -0.00403 2.70781 R24 2.86270 0.00015 0.00046 0.00060 0.00106 2.86376 R25 2.06834 -0.00020 -0.00054 0.00038 -0.00016 2.06818 R26 2.06726 -0.00005 -0.00050 0.00065 0.00015 2.06740 R27 2.06524 -0.00017 -0.00054 0.00035 -0.00020 2.06504 R28 2.06264 -0.00014 -0.00055 0.00048 -0.00007 2.06256 R29 2.06292 -0.00020 -0.00058 0.00037 -0.00022 2.06270 A1 1.91761 0.00018 0.00026 0.00043 0.00069 1.91829 A2 1.91569 0.00024 0.00110 0.00012 0.00123 1.91692 A3 1.93198 0.00001 -0.00017 0.00095 0.00077 1.93275 A4 1.91250 -0.00036 -0.00081 -0.00192 -0.00273 1.90977 A5 1.92143 -0.00023 -0.00132 -0.00147 -0.00279 1.91864 A6 1.86392 0.00016 0.00094 0.00189 0.00283 1.86675 A7 2.11953 0.00010 0.00040 0.00006 0.00050 2.12003 A8 2.02906 -0.00025 -0.00063 -0.00040 -0.00098 2.02808 A9 2.13451 0.00016 0.00017 0.00035 0.00056 2.13507 A10 1.98760 -0.00018 -0.00130 -0.00065 -0.00194 1.98566 A11 1.86798 0.00013 0.00006 0.00143 0.00150 1.86947 A12 1.88468 -0.00000 0.00011 -0.00157 -0.00146 1.88321 A13 1.93327 -0.00007 -0.00041 -0.00029 -0.00070 1.93257 A14 1.94044 -0.00003 0.00042 -0.00103 -0.00062 1.93983 A15 1.84260 0.00017 0.00130 0.00240 0.00370 1.84630 A16 1.98359 0.00080 0.00122 0.00260 0.00382 1.98741 A17 1.93118 -0.00043 -0.00076 -0.00272 -0.00348 1.92770 A18 1.92584 -0.00020 0.00038 -0.00078 -0.00040 1.92544 A19 1.87765 -0.00013 -0.00105 0.00046 -0.00058 1.87707 A20 1.87889 -0.00023 -0.00030 0.00052 0.00022 1.87911 A21 1.86167 0.00016 0.00045 -0.00015 0.00030 1.86197 A22 1.96070 0.00037 0.00063 0.00287 0.00345 1.96414 A23 1.91526 0.00082 0.00095 0.00532 0.00624 1.92150 A24 1.84918 -0.00050 -0.00392 -0.00039 -0.00428 1.84491 A25 1.84597 -0.00023 0.00058 0.00027 0.00091 1.84687 A26 1.92345 -0.00019 0.00003 -0.00379 -0.00377 1.91968 A27 1.97168 -0.00024 0.00185 -0.00421 -0.00240 1.96928 A28 1.92084 0.00016 -0.00268 0.00009 -0.00230 1.91854 A29 1.80471 -0.00013 -0.00152 0.00006 -0.00128 1.80343 A30 1.89028 0.00035 0.00121 0.00374 0.00490 1.89518 A31 1.92592 0.00007 0.00033 -0.00066 -0.00039 1.92553 A32 1.98076 -0.00025 0.00168 -0.00130 0.00031 1.98107 A33 1.95285 0.00003 -0.00127 -0.00087 -0.00216 1.95069 A34 1.90617 -0.00006 -0.00038 -0.00074 -0.00111 1.90507 A35 1.79731 0.00012 -0.00137 0.00082 -0.00044 1.79686 A36 1.95431 -0.00010 -0.00047 -0.00068 -0.00116 1.95315 A37 1.98284 -0.00010 0.00102 -0.00109 -0.00012 1.98272 A38 1.93221 -0.00008 -0.00050 -0.00127 -0.00181 1.93040 A39 1.88625 0.00025 0.00198 0.00335 0.00530 1.89156 A40 1.90743 -0.00007 -0.00060 -0.00090 -0.00149 1.90594 A41 1.91403 0.00016 -0.00104 -0.00039 -0.00131 1.91272 A42 2.05770 -0.00118 0.00081 -0.00451 -0.00370 2.05400 A43 1.87737 0.00016 0.00091 0.00032 0.00123 1.87860 A44 1.90539 0.00006 0.00097 0.00073 0.00170 1.90709 A45 1.90827 0.00016 0.00161 0.00087 0.00248 1.91075 A46 1.93342 -0.00015 -0.00100 -0.00076 -0.00175 1.93166 A47 1.93865 -0.00040 -0.00222 -0.00185 -0.00407 1.93458 A48 1.90034 0.00017 -0.00020 0.00074 0.00055 1.90089 A49 1.91986 0.00014 0.00023 0.00057 0.00081 1.92067 A50 1.93147 0.00017 0.00043 0.00059 0.00102 1.93249 A51 1.93172 0.00007 0.00028 0.00035 0.00063 1.93235 A52 1.89445 -0.00017 -0.00029 -0.00082 -0.00111 1.89334 A53 1.89300 -0.00010 -0.00029 -0.00038 -0.00068 1.89233 A54 1.89238 -0.00012 -0.00039 -0.00037 -0.00076 1.89162 D1 -0.09183 -0.00020 -0.00127 -0.00258 -0.00385 -0.09568 D2 3.03631 0.00021 0.01039 -0.00181 0.00858 3.04489 D3 2.01234 -0.00038 -0.00140 -0.00461 -0.00601 2.00633 D4 -1.14270 0.00003 0.01026 -0.00384 0.00642 -1.13628 D5 -2.21765 -0.00004 0.00034 -0.00164 -0.00131 -2.21896 D6 0.91049 0.00037 0.01200 -0.00087 0.01112 0.92162 D7 3.07432 -0.00024 -0.01329 -0.00003 -0.01332 3.06099 D8 -1.06626 -0.00035 -0.01461 0.00021 -0.01439 -1.08065 D9 0.91019 -0.00008 -0.01303 0.00294 -0.01009 0.90009 D10 -0.08085 0.00017 -0.00152 0.00075 -0.00078 -0.08163 D11 2.06176 0.00007 -0.00284 0.00099 -0.00185 2.05991 D12 -2.24498 0.00033 -0.00126 0.00371 0.00245 -2.24253 D13 3.09163 0.00008 0.00212 0.00575 0.00787 3.09950 D14 -1.07690 0.00016 0.00105 0.00618 0.00723 -1.06967 D15 0.97931 -0.00003 0.00137 0.00384 0.00521 0.98452 D16 0.98518 0.00009 0.00325 0.00456 0.00781 0.99299 D17 3.09983 0.00016 0.00218 0.00499 0.00717 3.10700 D18 -1.12714 -0.00003 0.00250 0.00265 0.00515 -1.12199 D19 -1.05784 -0.00007 0.00163 0.00241 0.00405 -1.05379 D20 1.05682 0.00001 0.00056 0.00284 0.00340 1.06022 D21 3.11303 -0.00019 0.00088 0.00050 0.00139 3.11442 D22 0.96609 0.00023 0.00734 0.00638 0.01375 0.97984 D23 -1.08216 -0.00024 0.00559 0.00083 0.00638 -1.07578 D24 3.06722 -0.00010 0.00521 0.00314 0.00835 3.07557 D25 -1.17824 0.00035 0.00827 0.00779 0.01609 -1.16215 D26 3.05669 -0.00012 0.00652 0.00224 0.00872 3.06541 D27 0.92289 0.00001 0.00614 0.00455 0.01069 0.93358 D28 3.10451 0.00034 0.00841 0.00747 0.01592 3.12043 D29 1.05626 -0.00013 0.00666 0.00192 0.00855 1.06481 D30 -1.07754 0.00000 0.00628 0.00423 0.01052 -1.06702 D31 -1.97989 -0.00070 0.01043 -0.00934 0.00112 -1.97877 D32 0.10919 0.00035 0.01233 -0.00109 0.01126 0.12045 D33 2.24567 -0.00019 0.01491 -0.00816 0.00679 2.25245 D34 2.34652 0.00039 -0.00405 0.00653 0.00252 2.34903 D35 0.22782 -0.00036 -0.00569 0.00002 -0.00563 0.22220 D36 -1.87754 0.00016 -0.00716 0.00694 -0.00020 -1.87774 D37 3.08836 0.00010 -0.00268 -0.00180 -0.00446 3.08390 D38 -1.06964 0.00014 -0.00424 -0.00071 -0.00501 -1.07465 D39 0.99096 -0.00044 -0.00234 -0.00564 -0.00794 0.98302 D40 -0.37317 -0.00012 -0.01384 0.00174 -0.01213 -0.38531 D41 -2.47961 0.00007 -0.01554 0.00144 -0.01414 -2.49375 D42 1.71791 -0.00012 -0.01602 0.00044 -0.01558 1.70234 D43 0.48896 -0.00009 0.01014 -0.00138 0.00874 0.49770 D44 -1.58738 -0.00001 0.01175 -0.00004 0.01170 -1.57568 D45 2.52450 0.00024 0.01215 0.00258 0.01473 2.53923 D46 2.53279 0.00014 0.01147 0.00249 0.01396 2.54675 D47 0.45645 0.00021 0.01309 0.00383 0.01693 0.47338 D48 -1.71486 0.00046 0.01348 0.00645 0.01996 -1.69490 D49 -1.58357 -0.00011 0.01124 -0.00021 0.01100 -1.57257 D50 2.62327 -0.00003 0.01286 0.00114 0.01397 2.63724 D51 0.45196 0.00022 0.01325 0.00375 0.01700 0.46896 D52 -0.44607 0.00026 -0.00257 0.00091 -0.00169 -0.44775 D53 1.64559 0.00016 -0.00414 -0.00003 -0.00417 1.64142 D54 -2.54917 0.00019 -0.00394 0.00020 -0.00377 -2.55294 D55 3.08387 -0.00014 -0.00964 -0.00111 -0.01075 3.07312 D56 -1.10032 -0.00019 -0.00975 -0.00142 -0.01117 -1.11149 D57 0.97694 0.00015 -0.00843 0.00042 -0.00801 0.96893 D58 3.13426 0.00001 -0.00249 0.00033 -0.00217 3.13210 D59 -1.05569 -0.00001 -0.00243 0.00005 -0.00238 -1.05807 D60 1.04267 0.00000 -0.00246 0.00021 -0.00225 1.04042 D61 1.05310 -0.00008 -0.00365 -0.00032 -0.00397 1.04913 D62 -3.13685 -0.00009 -0.00359 -0.00059 -0.00419 -3.14104 D63 -1.03850 -0.00009 -0.00362 -0.00043 -0.00405 -1.04255 D64 -1.06122 0.00008 -0.00127 0.00051 -0.00075 -1.06197 D65 1.03201 0.00006 -0.00121 0.00024 -0.00097 1.03105 D66 3.13037 0.00007 -0.00123 0.00040 -0.00083 3.12954 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.053788 0.001800 NO RMS Displacement 0.013019 0.001200 NO Predicted change in Energy=-5.200131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111011 0.003282 0.064165 2 6 0 0.050917 -0.029044 1.578884 3 8 0 1.057446 -0.030844 2.251340 4 6 0 -1.338684 -0.057385 2.195093 5 6 0 -1.335047 -0.201068 3.709034 6 6 0 -2.724886 -0.171378 4.334894 7 8 0 -3.592443 -1.167253 3.789641 8 6 0 -4.648898 -0.545814 3.063143 9 6 0 -4.700586 0.858737 3.650943 10 8 0 -3.354653 1.079794 4.070032 11 1 0 -5.384462 0.919772 4.503507 12 1 0 -4.964707 1.626827 2.923689 13 1 0 -5.563945 -1.118083 3.222344 14 1 0 -4.416620 -0.529902 1.992797 15 8 0 -2.532019 -0.400466 5.687622 16 6 0 -3.681929 -0.354029 6.541313 17 6 0 -3.231713 -0.729378 7.938800 18 1 0 -4.079976 -0.697039 8.626957 19 1 0 -2.813620 -1.737499 7.952153 20 1 0 -2.469345 -0.035775 8.298181 21 1 0 -4.100492 0.657126 6.528699 22 1 0 -4.437322 -1.055119 6.174249 23 1 0 -0.862667 -1.139500 4.001575 24 1 0 -0.750139 0.598968 4.163934 25 1 0 -1.844008 0.868209 1.894279 26 1 0 -1.900190 -0.870707 1.722283 27 1 0 1.142256 0.120429 -0.263433 28 1 0 -0.296849 -0.926697 -0.343463 29 1 0 -0.500448 0.819626 -0.330300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516255 0.000000 3 O 2.383409 1.210496 0.000000 4 C 2.578013 1.520365 2.396937 0.000000 5 C 3.926565 2.547161 2.806755 1.520748 0.000000 6 C 5.129516 3.914196 4.320530 2.552116 1.524544 7 O 5.381904 4.411014 5.027849 2.975537 2.456796 8 C 5.652619 4.955637 5.786759 3.456818 3.393764 9 C 6.062033 5.259122 5.992093 3.776396 3.528939 10 O 5.405245 4.362711 4.899773 2.978708 2.418622 11 H 7.123758 6.244759 6.890146 4.759404 4.276123 12 H 6.047783 5.450403 6.282217 4.063922 4.139129 13 H 6.590650 5.950936 6.779952 4.475841 4.354464 14 H 4.950086 4.514540 5.502845 3.120559 3.542555 15 O 6.226708 4.867365 4.982863 3.706685 2.321059 16 C 7.514486 6.218155 6.400780 4.946556 3.681447 17 C 8.586062 7.191290 7.157656 6.084842 4.665551 18 H 9.559091 8.196696 8.214950 7.020877 5.653900 19 H 8.590933 7.193257 7.099091 6.175918 4.748774 20 H 8.628950 7.176400 7.000184 6.206976 4.730140 21 H 7.743026 6.496591 6.735980 5.188279 4.041620 22 H 7.690297 6.504960 6.828677 5.141081 4.053492 23 H 4.213928 2.817300 2.824761 2.158922 1.090587 24 H 4.231373 2.778232 2.705927 2.157201 1.090463 25 H 2.814163 2.120207 3.058468 1.096616 2.166964 26 H 2.749207 2.129736 3.119756 1.095596 2.171401 27 H 1.088353 2.146508 2.520746 3.497290 4.692642 28 H 1.094245 2.149917 3.060992 2.878436 4.245836 29 H 1.093573 2.160839 3.132922 2.801678 4.249069 6 7 8 9 10 6 C 0.000000 7 O 1.428889 0.000000 8 C 2.336530 1.424809 0.000000 9 C 2.330733 2.313407 1.523464 0.000000 10 O 1.425549 2.276924 2.309003 1.426898 0.000000 11 H 2.879650 2.841937 2.182577 1.094658 2.081738 12 H 3.200287 3.231078 2.199898 1.090239 2.050761 13 H 3.192847 2.052087 1.090939 2.199296 3.229583 14 H 2.911344 2.077049 1.095376 2.181377 2.834396 15 O 1.385480 2.305384 3.374936 3.230532 2.341900 16 C 2.411965 2.870721 3.615173 3.295861 2.875793 17 C 3.681898 4.187766 5.080761 4.802646 4.272655 18 H 4.531489 4.884508 5.594870 5.250363 4.944573 19 H 3.942737 4.272968 5.356377 5.366702 4.827082 20 H 3.973832 4.782105 5.693524 5.232152 4.461560 21 H 2.718730 3.330001 3.709162 2.946563 2.603837 22 H 2.663956 2.532341 3.159610 3.177928 3.187123 23 H 2.125140 2.738132 3.945715 4.341143 3.337656 24 H 2.126567 3.367243 4.209820 3.992076 2.650190 25 H 2.795226 3.285199 3.351584 3.353506 2.657201 26 H 2.827529 2.688053 3.075526 3.814830 3.381100 27 H 6.015359 6.364190 6.711740 7.071510 6.318346 28 H 5.324743 5.291631 5.539889 6.207734 5.731938 29 H 5.262532 5.521054 5.530779 5.787313 5.251390 11 12 13 14 15 11 H 0.000000 12 H 1.780996 0.000000 13 H 2.413803 2.825388 0.000000 14 H 3.056458 2.412145 1.781599 0.000000 15 O 3.358807 4.203238 3.973052 4.149724 0.000000 16 C 2.945139 4.319319 3.891185 4.610825 1.432911 17 C 4.376672 5.805713 5.275922 6.066197 2.380242 18 H 4.617207 6.221766 5.620435 6.644799 3.335238 19 H 5.056034 6.421161 5.506275 6.288230 2.644817 20 H 4.879604 6.154368 6.042522 6.617697 2.636654 21 H 2.412253 3.831877 4.028032 4.699295 2.070270 22 H 2.754750 4.247012 3.160219 4.214359 2.072572 23 H 4.993913 5.063708 4.765467 4.127637 2.485089 24 H 4.657808 4.511904 5.196882 4.408091 2.548645 25 H 4.398357 3.372528 4.421204 2.929634 4.058615 26 H 4.804287 4.131866 3.966671 2.553772 4.042802 27 H 8.121621 7.051382 7.658831 6.034452 7.013322 28 H 7.265423 6.243690 6.363482 4.752691 6.453441 29 H 6.872359 5.582976 6.481898 4.749148 6.467712 16 17 18 19 20 16 C 0.000000 17 C 1.515437 0.000000 18 H 2.150816 1.092774 0.000000 19 H 2.158337 1.091461 1.772448 0.000000 20 H 2.158294 1.091534 1.771862 1.770345 0.000000 21 H 1.094435 2.159990 2.497373 3.068630 2.504361 22 H 1.094022 2.161768 2.504336 2.502598 3.069705 23 H 3.874980 4.613276 5.651638 4.446447 4.718098 24 H 3.893010 4.708750 5.717170 4.905878 4.522231 25 H 5.144584 6.404237 7.264882 6.665411 6.497554 26 H 5.163777 6.359088 7.242662 6.355861 6.653081 27 H 8.354785 9.334366 10.343065 9.305735 9.293509 28 H 7.693299 8.789098 9.738235 8.706824 8.954971 29 H 7.662790 8.845181 9.764515 8.971548 8.891510 21 22 23 24 25 21 H 0.000000 22 H 1.780695 0.000000 23 H 4.483049 4.183992 0.000000 24 H 4.101264 4.513612 1.749656 0.000000 25 H 5.158888 5.361214 3.071584 2.533846 0.000000 26 H 5.502475 5.127480 2.518705 3.073144 1.748304 27 H 8.596947 8.599846 4.878261 4.838567 3.759344 28 H 8.012665 7.722731 4.386888 4.780141 3.259276 29 H 7.748070 7.830888 4.768073 4.506570 2.599281 26 27 28 29 26 H 0.000000 27 H 3.765886 0.000000 28 H 2.615558 1.781545 0.000000 29 H 3.004929 1.786568 1.758201 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 -4.451535 0.270233 0.127602 2 6 0 -3.207977 -0.583541 -0.026221 3 8 0 -3.279747 -1.780535 -0.191614 4 6 0 -1.877878 0.150085 0.038127 5 6 0 -0.667661 -0.769515 -0.010729 6 6 0 0.667282 -0.033221 -0.004948 7 8 0 0.807709 0.837335 1.119389 8 6 0 0.834758 2.193424 0.683073 9 6 0 1.261672 2.084695 -0.775304 10 8 0 0.772070 0.799909 -1.156948 11 1 0 2.349636 2.131075 -0.886927 12 1 0 0.802676 2.833308 -1.421463 13 1 0 1.542791 2.744349 1.303814 14 1 0 -0.158112 2.645153 0.783062 15 8 0 1.639429 -1.019555 0.035417 16 6 0 3.010137 -0.606157 -0.023712 17 6 0 3.870195 -1.843821 0.134523 18 1 0 4.927925 -1.573722 0.085445 19 1 0 3.680411 -2.325774 1.095247 20 1 0 3.660791 -2.563542 -0.658949 21 1 0 3.200637 -0.123841 -0.987491 22 1 0 3.209603 0.111522 0.777558 23 1 0 -0.671547 -1.450010 0.841498 24 1 0 -0.699464 -1.389971 -0.906904 25 1 0 -1.860049 0.859803 -0.797665 26 1 0 -1.873766 0.760702 0.947775 27 1 0 -5.340322 -0.337430 -0.031505 28 1 0 -4.482225 0.703884 1.131781 29 1 0 -4.438619 1.104185 -0.579689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543833 0.4239843 0.3538444 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 875.1158515060 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.25D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000161 0.000195 0.001132 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. SCF Done: E(RB3LYP) = -653.684226585 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0040 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 -0.000229455 0.000095586 0.000029864 2 6 -0.000013541 -0.000008049 0.000052494 3 8 0.000025665 -0.000083942 0.000000953 4 6 -0.000121642 0.000231618 -0.000349016 5 6 -0.000010035 -0.000069810 0.000395962 6 6 -0.000058784 0.000197806 -0.000722973 7 8 -0.000042788 0.000328826 -0.000137038 8 6 0.000201880 -0.000248329 0.000073299 9 6 0.000418259 0.000116429 0.000130701 10 8 -0.000315973 -0.000346014 0.000032745 11 1 -0.000023234 0.000048496 -0.000054078 12 1 -0.000070339 -0.000110385 0.000049474 13 1 0.000030824 0.000131007 -0.000052653 14 1 -0.000077519 -0.000020325 0.000026031 15 8 -0.000127587 -0.000026322 0.000715911 16 6 0.000291636 0.000117366 -0.000412545 17 6 -0.000031718 -0.000019726 0.000068577 18 1 0.000075457 -0.000011267 -0.000049159 19 1 -0.000032999 0.000076188 0.000024299 20 1 -0.000050629 -0.000070783 -0.000007595 21 1 0.000029832 -0.000103981 0.000046378 22 1 0.000019502 0.000008260 0.000089378 23 1 -0.000100629 0.000103109 -0.000057471 24 1 -0.000079750 -0.000099467 -0.000037888 25 1 0.000046834 -0.000148874 0.000079233 26 1 0.000065608 -0.000000880 0.000052508 27 1 -0.000062352 -0.000029112 -0.000032235 28 1 0.000131903 0.000028313 0.000028998 29 1 0.000111573 -0.000085738 0.000015846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722973 RMS 0.000175558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493055 RMS 0.000086944 Search for a local minimum. Step number 7 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.08D-05 DEPred=-5.20D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 7.2854D-01 2.2982D-01 Trust test= 1.17D+00 RLast= 7.66D-02 DXMaxT set to 4.33D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00239 0.00268 0.00305 0.00381 0.00518 Eigenvalues --- 0.00626 0.01349 0.01367 0.01509 0.02835 Eigenvalues --- 0.03337 0.03925 0.04617 0.04758 0.05134 Eigenvalues --- 0.05156 0.05338 0.05541 0.05613 0.05661 Eigenvalues --- 0.05682 0.06020 0.07195 0.07231 0.07486 Eigenvalues --- 0.08576 0.08703 0.09617 0.09986 0.11026 Eigenvalues --- 0.11077 0.11282 0.11512 0.12333 0.13161 Eigenvalues --- 0.13599 0.14656 0.15757 0.15988 0.16000 Eigenvalues --- 0.16002 0.16011 0.16212 0.16438 0.21793 Eigenvalues --- 0.21889 0.22190 0.22446 0.23507 0.24926 Eigenvalues --- 0.25033 0.26493 0.28208 0.28860 0.29226 Eigenvalues --- 0.30277 0.30600 0.30942 0.31767 0.31860 Eigenvalues --- 0.31893 0.31928 0.31933 0.31959 0.31976 Eigenvalues --- 0.32049 0.32078 0.32095 0.32128 0.32175 Eigenvalues --- 0.32193 0.32239 0.32302 0.33454 0.38250 Eigenvalues --- 0.39487 0.40851 0.42826 0.43413 0.44895 Eigenvalues --- 0.99858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-6.64281545D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40346 -0.22804 -0.05169 -0.09288 -0.03085 Iteration 1 RMS(Cart)= 0.00369970 RMS(Int)= 0.00001443 Iteration 2 RMS(Cart)= 0.00001388 RMS(Int)= 0.00001018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86531 -0.00004 -0.00006 -0.00012 -0.00018 2.86513 R2 2.05669 -0.00005 0.00015 -0.00019 -0.00004 2.05665 R3 2.06782 -0.00009 0.00011 -0.00032 -0.00021 2.06761 R4 2.06655 -0.00013 0.00001 -0.00040 -0.00039 2.06616 R5 2.28751 0.00002 0.00008 -0.00005 0.00004 2.28754 R6 2.87307 -0.00007 -0.00048 0.00009 -0.00038 2.87269 R7 2.87380 0.00012 0.00051 0.00012 0.00063 2.87443 R8 2.07230 -0.00017 -0.00013 -0.00043 -0.00056 2.07174 R9 2.07038 -0.00006 0.00008 -0.00020 -0.00011 2.07026 R10 2.88097 -0.00029 0.00042 -0.00138 -0.00096 2.88001 R11 2.06091 -0.00015 0.00007 -0.00049 -0.00043 2.06048 R12 2.06068 -0.00013 0.00015 -0.00049 -0.00033 2.06034 R13 2.70021 -0.00016 0.00009 -0.00052 -0.00043 2.69978 R14 2.69390 -0.00024 0.00022 -0.00096 -0.00073 2.69317 R15 2.61818 0.00049 0.00055 0.00106 0.00161 2.61979 R16 2.69250 -0.00026 -0.00039 -0.00044 -0.00084 2.69166 R17 2.87893 -0.00002 0.00000 -0.00009 -0.00009 2.87884 R18 2.06158 -0.00010 0.00021 -0.00041 -0.00020 2.06137 R19 2.06996 -0.00004 0.00003 -0.00008 -0.00005 2.06991 R20 2.69645 -0.00033 -0.00061 -0.00050 -0.00110 2.69535 R21 2.06860 -0.00002 0.00025 -0.00019 0.00006 2.06867 R22 2.06025 -0.00009 0.00021 -0.00039 -0.00018 2.06007 R23 2.70781 -0.00038 -0.00045 -0.00078 -0.00123 2.70658 R24 2.86376 0.00003 0.00012 0.00008 0.00020 2.86396 R25 2.06818 -0.00011 0.00001 -0.00030 -0.00029 2.06789 R26 2.06740 -0.00005 0.00016 -0.00019 -0.00003 2.06737 R27 2.06504 -0.00009 0.00011 -0.00033 -0.00022 2.06482 R28 2.06256 -0.00008 0.00015 -0.00033 -0.00017 2.06239 R29 2.06270 -0.00008 0.00008 -0.00026 -0.00018 2.06252 A1 1.91829 0.00004 0.00009 0.00006 0.00016 1.91845 A2 1.91692 -0.00001 -0.00002 -0.00021 -0.00023 1.91669 A3 1.93275 0.00006 0.00060 0.00028 0.00088 1.93362 A4 1.90977 -0.00007 -0.00093 -0.00027 -0.00121 1.90857 A5 1.91864 -0.00005 -0.00058 0.00013 -0.00045 1.91819 A6 1.86675 0.00003 0.00084 -0.00000 0.00084 1.86759 A7 2.12003 0.00002 0.00008 0.00005 0.00009 2.12012 A8 2.02808 -0.00007 -0.00015 -0.00016 -0.00035 2.02773 A9 2.13507 0.00005 0.00019 0.00011 0.00026 2.13533 A10 1.98566 -0.00006 -0.00027 -0.00017 -0.00044 1.98522 A11 1.86947 0.00008 0.00080 0.00058 0.00138 1.87085 A12 1.88321 -0.00001 -0.00070 -0.00017 -0.00088 1.88234 A13 1.93257 -0.00001 -0.00006 0.00020 0.00014 1.93271 A14 1.93983 0.00000 -0.00060 -0.00013 -0.00073 1.93910 A15 1.84630 0.00001 0.00095 -0.00031 0.00065 1.84695 A16 1.98741 -0.00003 0.00046 -0.00064 -0.00018 1.98723 A17 1.92770 0.00000 -0.00091 0.00038 -0.00053 1.92717 A18 1.92544 0.00002 -0.00007 0.00049 0.00041 1.92586 A19 1.87707 -0.00002 0.00035 -0.00083 -0.00047 1.87660 A20 1.87911 0.00001 0.00017 0.00030 0.00046 1.87957 A21 1.86197 0.00001 0.00001 0.00033 0.00034 1.86231 A22 1.96414 -0.00007 -0.00004 -0.00049 -0.00053 1.96362 A23 1.92150 0.00015 0.00127 0.00007 0.00134 1.92284 A24 1.84491 -0.00010 -0.00102 0.00047 -0.00054 1.84436 A25 1.84687 -0.00006 0.00010 -0.00030 -0.00022 1.84665 A26 1.91968 0.00010 -0.00011 0.00065 0.00054 1.92022 A27 1.96928 -0.00003 -0.00018 -0.00042 -0.00059 1.96869 A28 1.91854 0.00007 0.00035 0.00022 0.00051 1.91905 A29 1.80343 -0.00009 0.00053 -0.00074 -0.00026 1.80317 A30 1.89518 0.00008 0.00191 -0.00064 0.00129 1.89647 A31 1.92553 0.00005 -0.00062 0.00109 0.00048 1.92602 A32 1.98107 -0.00005 -0.00111 0.00004 -0.00106 1.98001 A33 1.95069 0.00004 -0.00019 0.00042 0.00023 1.95091 A34 1.90507 -0.00003 -0.00040 -0.00016 -0.00056 1.90450 A35 1.79686 -0.00000 0.00065 -0.00026 0.00036 1.79723 A36 1.95315 0.00003 -0.00035 0.00042 0.00007 1.95322 A37 1.98272 -0.00007 -0.00070 -0.00025 -0.00094 1.98177 A38 1.93040 0.00001 -0.00068 0.00085 0.00018 1.93058 A39 1.89156 0.00006 0.00173 -0.00045 0.00129 1.89285 A40 1.90594 -0.00003 -0.00052 -0.00028 -0.00080 1.90513 A41 1.91272 0.00007 0.00013 0.00017 0.00028 1.91301 A42 2.05400 -0.00005 -0.00088 0.00020 -0.00067 2.05333 A43 1.87860 0.00005 -0.00002 0.00038 0.00036 1.87896 A44 1.90709 0.00001 0.00037 0.00009 0.00046 1.90754 A45 1.91075 0.00003 0.00034 0.00021 0.00056 1.91131 A46 1.93166 -0.00004 -0.00049 0.00001 -0.00048 1.93119 A47 1.93458 -0.00009 -0.00079 -0.00026 -0.00105 1.93352 A48 1.90089 0.00003 0.00061 -0.00042 0.00019 1.90108 A49 1.92067 0.00000 0.00033 -0.00026 0.00007 1.92074 A50 1.93249 0.00003 0.00024 -0.00001 0.00023 1.93271 A51 1.93235 0.00003 0.00013 0.00019 0.00032 1.93267 A52 1.89334 -0.00002 -0.00041 0.00010 -0.00031 1.89302 A53 1.89233 -0.00002 -0.00016 0.00004 -0.00012 1.89220 A54 1.89162 -0.00003 -0.00016 -0.00005 -0.00020 1.89142 D1 -0.09568 -0.00000 -0.00241 -0.00255 -0.00496 -0.10063 D2 3.04489 0.00002 -0.00097 -0.00235 -0.00332 3.04157 D3 2.00633 -0.00008 -0.00352 -0.00298 -0.00650 1.99984 D4 -1.13628 -0.00005 -0.00208 -0.00278 -0.00486 -1.14114 D5 -2.21896 -0.00001 -0.00214 -0.00294 -0.00507 -2.22403 D6 0.92162 0.00002 -0.00070 -0.00274 -0.00344 0.91818 D7 3.06099 -0.00002 0.00040 0.00148 0.00187 3.06287 D8 -1.08065 -0.00002 0.00072 0.00204 0.00276 -1.07789 D9 0.90009 0.00003 0.00188 0.00189 0.00376 0.90385 D10 -0.08163 0.00001 0.00185 0.00168 0.00353 -0.07810 D11 2.05991 0.00001 0.00217 0.00224 0.00441 2.06432 D12 -2.24253 0.00005 0.00333 0.00209 0.00541 -2.23712 D13 3.09950 0.00006 0.00342 0.00275 0.00617 3.10567 D14 -1.06967 0.00002 0.00353 0.00150 0.00503 -1.06464 D15 0.98452 0.00005 0.00294 0.00245 0.00539 0.98991 D16 0.99299 0.00001 0.00262 0.00196 0.00459 0.99758 D17 3.10700 -0.00003 0.00273 0.00072 0.00345 3.11045 D18 -1.12199 -0.00000 0.00214 0.00166 0.00380 -1.11819 D19 -1.05379 0.00001 0.00185 0.00230 0.00415 -1.04964 D20 1.06022 -0.00003 0.00196 0.00105 0.00301 1.06323 D21 3.11442 -0.00001 0.00137 0.00200 0.00336 3.11778 D22 0.97984 -0.00002 0.00425 -0.00184 0.00241 0.98225 D23 -1.07578 -0.00001 0.00332 -0.00119 0.00213 -1.07365 D24 3.07557 0.00000 0.00344 -0.00102 0.00242 3.07800 D25 -1.16215 0.00001 0.00485 -0.00130 0.00355 -1.15860 D26 3.06541 0.00001 0.00393 -0.00065 0.00328 3.06869 D27 0.93358 0.00003 0.00404 -0.00048 0.00357 0.93715 D28 3.12043 -0.00000 0.00458 -0.00142 0.00316 3.12359 D29 1.06481 0.00001 0.00366 -0.00078 0.00288 1.06769 D30 -1.06702 0.00002 0.00377 -0.00060 0.00317 -1.06385 D31 -1.97877 -0.00008 -0.00346 0.00185 -0.00161 -1.98038 D32 0.12045 0.00003 -0.00187 0.00146 -0.00041 0.12003 D33 2.25245 0.00002 -0.00209 0.00114 -0.00095 2.25150 D34 2.34903 -0.00001 0.00072 -0.00099 -0.00028 2.34876 D35 0.22220 0.00001 0.00001 -0.00026 -0.00026 0.22194 D36 -1.87774 -0.00006 0.00018 -0.00062 -0.00044 -1.87818 D37 3.08390 0.00005 -0.00158 0.00059 -0.00099 3.08290 D38 -1.07465 -0.00003 -0.00230 0.00064 -0.00165 -1.07630 D39 0.98302 -0.00005 -0.00237 0.00043 -0.00195 0.98107 D40 -0.38531 -0.00001 0.00291 -0.00186 0.00106 -0.38425 D41 -2.49375 0.00006 0.00301 -0.00121 0.00181 -2.49195 D42 1.70234 0.00001 0.00268 -0.00127 0.00141 1.70375 D43 0.49770 0.00000 -0.00268 0.00150 -0.00118 0.49651 D44 -1.57568 -0.00002 -0.00208 0.00044 -0.00164 -1.57732 D45 2.53923 0.00004 -0.00056 0.00068 0.00012 2.53935 D46 2.54675 0.00002 -0.00061 0.00029 -0.00032 2.54643 D47 0.47338 -0.00000 -0.00001 -0.00076 -0.00078 0.47260 D48 -1.69490 0.00006 0.00152 -0.00052 0.00098 -1.69392 D49 -1.57257 -0.00002 -0.00216 0.00044 -0.00171 -1.57428 D50 2.63724 -0.00005 -0.00156 -0.00062 -0.00217 2.63507 D51 0.46896 0.00001 -0.00003 -0.00038 -0.00041 0.46855 D52 -0.44775 -0.00002 0.00171 -0.00090 0.00082 -0.44693 D53 1.64142 0.00002 0.00135 -0.00014 0.00120 1.64262 D54 -2.55294 0.00003 0.00138 -0.00026 0.00112 -2.55182 D55 3.07312 -0.00002 0.00060 -0.00105 -0.00045 3.07267 D56 -1.11149 -0.00003 0.00021 -0.00076 -0.00056 -1.11205 D57 0.96893 0.00003 0.00137 -0.00109 0.00028 0.96921 D58 3.13210 0.00000 0.00044 -0.00070 -0.00026 3.13183 D59 -1.05807 -0.00000 0.00029 -0.00076 -0.00046 -1.05853 D60 1.04042 -0.00000 0.00034 -0.00070 -0.00036 1.04007 D61 1.04913 -0.00002 0.00029 -0.00105 -0.00076 1.04837 D62 -3.14104 -0.00003 0.00014 -0.00110 -0.00096 3.14119 D63 -1.04255 -0.00002 0.00019 -0.00105 -0.00085 -1.04340 D64 -1.06197 0.00002 0.00038 -0.00036 0.00002 -1.06195 D65 1.03105 0.00002 0.00024 -0.00041 -0.00017 1.03087 D66 3.12954 0.00002 0.00029 -0.00036 -0.00007 3.12947 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.028075 0.001800 NO RMS Displacement 0.003699 0.001200 NO Predicted change in Energy=-3.307706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110940 0.004690 0.064482 2 6 0 0.051137 -0.032624 1.579003 3 8 0 1.057818 -0.045701 2.251142 4 6 0 -1.338452 -0.053247 2.195046 5 6 0 -1.335120 -0.199829 3.709046 6 6 0 -2.724712 -0.171030 4.334255 7 8 0 -3.590634 -1.167821 3.788677 8 6 0 -4.648465 -0.548488 3.063253 9 6 0 -4.701604 0.855986 3.650984 10 8 0 -3.356599 1.078793 4.070150 11 1 0 -5.385947 0.916546 4.503250 12 1 0 -4.967759 1.622831 2.923303 13 1 0 -5.563201 -1.120834 3.223235 14 1 0 -4.417853 -0.532538 1.992576 15 8 0 -2.531224 -0.399715 5.687835 16 6 0 -3.680829 -0.352628 6.540804 17 6 0 -3.231665 -0.727945 7.938753 18 1 0 -4.080152 -0.694761 8.626407 19 1 0 -2.814548 -1.736359 7.952921 20 1 0 -2.468932 -0.035127 8.298592 21 1 0 -4.099148 0.658463 6.528319 22 1 0 -4.436511 -1.053793 6.174525 23 1 0 -0.864013 -1.139371 3.999226 24 1 0 -0.749662 0.598475 4.165854 25 1 0 -1.839275 0.875021 1.896040 26 1 0 -1.903695 -0.863507 1.721573 27 1 0 1.142464 0.119026 -0.263160 28 1 0 -0.299137 -0.922963 -0.345917 29 1 0 -0.497243 0.824240 -0.327818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516161 0.000000 3 O 2.383401 1.210516 0.000000 4 C 2.577479 1.520162 2.396939 0.000000 5 C 3.926292 2.546909 2.806313 1.521083 0.000000 6 C 5.128622 3.913554 4.320023 2.551824 1.524034 7 O 5.380155 4.408381 5.023074 2.975610 2.455747 8 C 5.652484 4.955337 5.785670 3.457633 3.393650 9 C 6.062037 5.260350 5.995293 3.775878 3.528644 10 O 5.405821 4.365057 4.905135 2.978329 2.419018 11 H 7.123897 6.246120 6.893476 4.759256 4.276243 12 H 6.048506 5.453163 6.288352 4.063430 4.139510 13 H 6.590933 5.950503 6.777814 4.477210 4.354415 14 H 4.951377 4.515842 5.503348 3.123047 3.544038 15 O 6.226289 4.866810 4.981707 3.707064 2.320824 16 C 7.513184 6.216867 6.399232 4.945905 3.680292 17 C 8.585680 7.190735 7.156398 6.085199 4.665427 18 H 9.558298 8.195845 8.213648 7.020746 5.653371 19 H 8.591694 7.193170 7.096748 6.177771 4.749748 20 H 8.628899 7.176603 7.000694 6.207382 4.730390 21 H 7.741670 6.496014 6.736793 5.187025 4.040398 22 H 7.689755 6.503890 6.826187 5.141529 4.052958 23 H 4.212081 2.814226 2.818749 2.158663 1.090360 24 H 4.232549 2.780533 2.710732 2.157661 1.090286 25 H 2.813436 2.120847 3.060552 1.096317 2.167133 26 H 2.749267 2.128863 3.117661 1.095535 2.171128 27 H 1.088330 2.146522 2.521114 3.496770 4.692388 28 H 1.094134 2.149584 3.058698 2.879769 4.247223 29 H 1.093366 2.161228 3.134653 2.800439 4.248179 6 7 8 9 10 6 C 0.000000 7 O 1.428660 0.000000 8 C 2.336396 1.424365 0.000000 9 C 2.330177 2.312792 1.523417 0.000000 10 O 1.425163 2.276241 2.308853 1.426318 0.000000 11 H 2.879853 2.842243 2.182612 1.094691 2.081382 12 H 3.199997 3.230028 2.199128 1.090142 2.051115 13 H 3.192728 2.052547 1.090833 2.198439 3.228733 14 H 2.912194 2.076981 1.095347 2.181474 2.835306 15 O 1.386331 2.306326 3.375392 3.230495 2.341823 16 C 2.411638 2.871738 3.614974 3.294508 2.873712 17 C 3.682331 4.188733 5.080357 4.801512 4.271533 18 H 4.531455 4.885392 5.594020 5.248414 4.942520 19 H 3.943738 4.273930 5.355664 5.365435 4.826470 20 H 3.974904 4.783361 5.694091 5.232510 4.461893 21 H 2.718649 3.331598 3.710144 2.946358 2.602048 22 H 2.663855 2.533926 3.159157 3.175813 3.184733 23 H 2.124177 2.734887 3.943002 4.339335 3.337404 24 H 2.126339 3.366480 4.210928 3.993651 2.652543 25 H 2.796983 3.289762 3.358617 3.357547 2.659050 26 H 2.824837 2.685385 3.071336 3.808882 3.376281 27 H 6.014599 6.362042 6.711591 7.072253 6.319833 28 H 5.324737 5.290442 5.538892 6.206577 5.732080 29 H 5.261854 5.521133 5.533208 5.788655 5.251937 11 12 13 14 15 11 H 0.000000 12 H 1.780436 0.000000 13 H 2.412628 2.823510 0.000000 14 H 3.056228 2.411278 1.781133 0.000000 15 O 3.359350 4.203574 3.973305 4.151138 0.000000 16 C 2.944462 4.317979 3.890980 4.611068 1.432259 17 C 4.375839 5.804732 5.275086 6.066485 2.380123 18 H 4.615391 6.219685 5.619185 6.644401 3.334882 19 H 5.054723 6.420088 5.504897 6.288520 2.645280 20 H 4.880499 6.155217 6.042557 6.619029 2.636827 21 H 2.413165 3.831532 4.029011 4.700321 2.069913 22 H 2.752603 4.244642 3.159752 4.214350 2.072391 23 H 4.992867 5.062421 4.762864 4.126096 2.485575 24 H 4.659414 4.515039 5.197567 4.411116 2.546914 25 H 4.402062 3.376670 4.428601 2.939321 4.059736 26 H 4.799208 4.124866 3.963987 2.550289 4.042293 27 H 8.122490 7.053354 7.658861 6.035728 7.012804 28 H 7.264561 6.242187 6.363047 4.752347 6.454623 29 H 6.873657 5.585074 6.485154 4.753553 6.467088 16 17 18 19 20 16 C 0.000000 17 C 1.515544 0.000000 18 H 2.150873 1.092658 0.000000 19 H 2.158525 1.091369 1.772079 0.000000 20 H 2.158545 1.091440 1.771612 1.770065 0.000000 21 H 1.094281 2.159625 2.496708 3.068364 2.504503 22 H 1.094005 2.161095 2.503522 2.501870 3.069317 23 H 3.874666 4.614641 5.652613 4.448897 4.720134 24 H 3.890594 4.706856 5.714995 4.904802 4.520715 25 H 5.145122 6.404891 7.265232 6.667554 6.497500 26 H 5.161801 6.358869 7.241698 6.357769 6.653036 27 H 8.353474 9.333902 10.342262 9.306148 9.293521 28 H 7.693377 8.790535 9.739135 8.709743 8.956774 29 H 7.661476 8.844351 9.763338 8.972024 8.890502 21 22 23 24 25 21 H 0.000000 22 H 1.780676 0.000000 23 H 4.482702 4.183538 0.000000 24 H 4.099255 4.511940 1.749557 0.000000 25 H 5.158676 5.363897 3.071206 2.532941 0.000000 26 H 5.499202 5.126417 2.518878 3.073059 1.748448 27 H 8.595910 8.599084 4.876213 4.840059 3.758250 28 H 8.012248 7.723415 4.387048 4.782658 3.260543 29 H 7.746472 7.831048 4.765879 4.506415 2.597917 26 27 28 29 26 H 0.000000 27 H 3.766115 0.000000 28 H 2.617757 1.780675 0.000000 29 H 3.004430 1.786099 1.758492 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 -4.451257 0.271101 0.122548 2 6 0 -3.207816 -0.583575 -0.026200 3 8 0 -3.279443 -1.781967 -0.181367 4 6 0 -1.878174 0.150975 0.031932 5 6 0 -0.667694 -0.768984 -0.013969 6 6 0 0.666740 -0.032844 -0.005848 7 8 0 0.805395 0.835608 1.120046 8 6 0 0.834726 2.192178 0.686832 9 6 0 1.263370 2.085662 -0.771152 10 8 0 0.774338 0.802180 -1.155738 11 1 0 2.351479 2.132434 -0.881507 12 1 0 0.805850 2.836526 -1.415582 13 1 0 1.542893 2.741802 1.308386 14 1 0 -0.157395 2.645511 0.786675 15 8 0 1.638988 -1.020302 0.033831 16 6 0 3.009008 -0.606798 -0.024698 17 6 0 3.869770 -1.844152 0.133145 18 1 0 4.927267 -1.573588 0.084186 19 1 0 3.680556 -2.326548 1.093654 20 1 0 3.660939 -2.563912 -0.660314 21 1 0 3.200152 -0.124065 -0.987966 22 1 0 3.208884 0.109998 0.777238 23 1 0 -0.673280 -1.447871 0.839241 24 1 0 -0.697752 -1.390570 -0.909206 25 1 0 -1.861115 0.857060 -0.806557 26 1 0 -1.872969 0.764698 0.939409 27 1 0 -5.340099 -0.336895 -0.034818 28 1 0 -4.483498 0.707729 1.125268 29 1 0 -4.438178 1.102159 -0.587818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543861 0.4240895 0.3538495 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 875.1758575560 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.25D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000184 0.000087 0.000052 Ang= -0.02 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. SCF Done: E(RB3LYP) = -653.684230580 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0040 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 0.000004322 0.000102883 -0.000027043 2 6 0.000029206 -0.000035874 -0.000000020 3 8 -0.000014934 -0.000039204 -0.000009245 4 6 -0.000022180 0.000088744 0.000013361 5 6 -0.000014071 -0.000041159 0.000061409 6 6 -0.000128225 0.000154948 -0.000287082 7 8 0.000044473 -0.000011116 0.000008306 8 6 0.000054485 -0.000045803 0.000049812 9 6 0.000046922 0.000095090 0.000047909 10 8 -0.000034065 -0.000090181 0.000001801 11 1 0.000003693 0.000007214 -0.000030417 12 1 0.000031206 0.000022809 0.000019879 13 1 0.000031740 -0.000020337 0.000010307 14 1 -0.000006163 -0.000010496 0.000008298 15 8 -0.000097621 -0.000029536 0.000156968 16 6 0.000146903 -0.000020577 -0.000068818 17 6 -0.000004021 -0.000022874 0.000051650 18 1 0.000002883 0.000006853 -0.000013317 19 1 -0.000003009 0.000014967 -0.000007389 20 1 -0.000007842 -0.000010039 -0.000008458 21 1 -0.000020881 -0.000010845 0.000004117 22 1 -0.000016047 0.000015821 0.000010368 23 1 -0.000004465 0.000016315 0.000003629 24 1 -0.000015397 -0.000020208 -0.000005645 25 1 -0.000009510 -0.000045054 -0.000005587 26 1 0.000001890 -0.000002351 -0.000000982 27 1 -0.000006532 -0.000012821 0.000004219 28 1 0.000016680 -0.000011495 0.000014736 29 1 -0.000009441 -0.000045674 -0.000002766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287082 RMS 0.000054948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131450 RMS 0.000027666 Search for a local minimum. Step number 8 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -4.00D-06 DEPred=-3.31D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 7.2854D-01 7.0498D-02 Trust test= 1.21D+00 RLast= 2.35D-02 DXMaxT set to 4.33D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00224 0.00254 0.00306 0.00345 0.00512 Eigenvalues --- 0.00619 0.01353 0.01376 0.01509 0.02808 Eigenvalues --- 0.03361 0.03880 0.04666 0.04767 0.05137 Eigenvalues --- 0.05180 0.05338 0.05538 0.05607 0.05624 Eigenvalues --- 0.05674 0.06095 0.07113 0.07252 0.07541 Eigenvalues --- 0.08521 0.08630 0.09658 0.10206 0.11062 Eigenvalues --- 0.11136 0.11334 0.11630 0.12342 0.13155 Eigenvalues --- 0.13596 0.14700 0.15877 0.15995 0.16002 Eigenvalues --- 0.16003 0.16034 0.16216 0.16556 0.21721 Eigenvalues --- 0.21887 0.22236 0.22460 0.24186 0.25011 Eigenvalues --- 0.25065 0.26672 0.28196 0.28826 0.29292 Eigenvalues --- 0.30460 0.30651 0.30977 0.31661 0.31860 Eigenvalues --- 0.31892 0.31921 0.31933 0.31948 0.31981 Eigenvalues --- 0.32033 0.32078 0.32094 0.32129 0.32174 Eigenvalues --- 0.32193 0.32230 0.32338 0.33902 0.35837 Eigenvalues --- 0.39238 0.39824 0.42862 0.43385 0.44311 Eigenvalues --- 0.99904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.54332087D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59784 -0.58913 0.00953 0.00357 0.01142 RFO-DIIS coefs: -0.03323 Iteration 1 RMS(Cart)= 0.00211582 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86513 0.00001 -0.00006 0.00009 0.00003 2.86516 R2 2.05665 -0.00001 0.00003 -0.00001 0.00002 2.05667 R3 2.06761 -0.00000 -0.00003 0.00005 0.00002 2.06764 R4 2.06616 -0.00003 -0.00016 0.00002 -0.00014 2.06603 R5 2.28754 -0.00002 0.00003 -0.00003 -0.00000 2.28754 R6 2.87269 0.00003 -0.00027 0.00022 -0.00005 2.87264 R7 2.87443 0.00001 0.00024 -0.00006 0.00017 2.87461 R8 2.07174 -0.00003 -0.00023 0.00004 -0.00019 2.07155 R9 2.07026 0.00000 0.00002 0.00003 0.00005 2.07031 R10 2.88001 -0.00006 -0.00029 0.00002 -0.00027 2.87974 R11 2.06048 -0.00002 -0.00015 0.00008 -0.00007 2.06042 R12 2.06034 -0.00002 -0.00007 0.00001 -0.00006 2.06028 R13 2.69978 -0.00008 -0.00009 -0.00022 -0.00031 2.69946 R14 2.69317 -0.00008 -0.00038 -0.00004 -0.00042 2.69275 R15 2.61979 0.00013 0.00049 0.00015 0.00063 2.62042 R16 2.69166 -0.00008 -0.00047 0.00006 -0.00042 2.69124 R17 2.87884 0.00007 0.00010 0.00037 0.00048 2.87932 R18 2.06137 -0.00001 0.00002 0.00000 0.00003 2.06140 R19 2.06991 -0.00001 0.00001 -0.00002 -0.00001 2.06989 R20 2.69535 -0.00011 -0.00058 0.00002 -0.00056 2.69479 R21 2.06867 -0.00003 0.00007 -0.00010 -0.00003 2.06864 R22 2.06007 -0.00001 -0.00000 0.00005 0.00005 2.06012 R23 2.70658 -0.00010 -0.00044 -0.00005 -0.00048 2.70609 R24 2.86396 0.00002 0.00006 0.00006 0.00011 2.86408 R25 2.06789 -0.00000 -0.00011 0.00009 -0.00001 2.06788 R26 2.06737 -0.00000 0.00005 0.00001 0.00005 2.06742 R27 2.06482 -0.00001 -0.00006 0.00004 -0.00002 2.06480 R28 2.06239 -0.00002 -0.00003 0.00000 -0.00003 2.06236 R29 2.06252 -0.00001 -0.00003 0.00000 -0.00003 2.06250 A1 1.91845 -0.00000 0.00006 -0.00000 0.00005 1.91850 A2 1.91669 -0.00003 -0.00026 -0.00023 -0.00049 1.91620 A3 1.93362 0.00003 0.00055 0.00003 0.00058 1.93420 A4 1.90857 -0.00000 -0.00065 0.00013 -0.00052 1.90805 A5 1.91819 0.00001 -0.00011 0.00032 0.00021 1.91840 A6 1.86759 -0.00000 0.00040 -0.00025 0.00015 1.86774 A7 2.12012 -0.00000 0.00000 -0.00002 -0.00002 2.12011 A8 2.02773 0.00001 -0.00014 0.00014 -0.00000 2.02773 A9 2.13533 -0.00001 0.00013 -0.00012 0.00001 2.13534 A10 1.98522 -0.00000 -0.00010 0.00008 -0.00002 1.98520 A11 1.87085 0.00001 0.00082 -0.00014 0.00068 1.87153 A12 1.88234 -0.00001 -0.00053 0.00006 -0.00047 1.88187 A13 1.93271 0.00000 0.00014 0.00007 0.00022 1.93292 A14 1.93910 0.00000 -0.00051 0.00014 -0.00037 1.93872 A15 1.84695 -0.00001 0.00024 -0.00025 -0.00001 1.84695 A16 1.98723 -0.00002 -0.00028 0.00009 -0.00018 1.98705 A17 1.92717 0.00001 -0.00023 0.00018 -0.00005 1.92712 A18 1.92586 0.00001 0.00020 -0.00014 0.00006 1.92591 A19 1.87660 0.00000 -0.00013 0.00021 0.00008 1.87668 A20 1.87957 0.00000 0.00032 -0.00022 0.00010 1.87967 A21 1.86231 -0.00001 0.00015 -0.00014 0.00001 1.86232 A22 1.96362 -0.00003 -0.00045 0.00009 -0.00035 1.96327 A23 1.92284 -0.00000 0.00066 -0.00011 0.00055 1.92339 A24 1.84436 -0.00001 0.00011 -0.00047 -0.00037 1.84400 A25 1.84665 0.00006 -0.00021 0.00062 0.00040 1.84705 A26 1.92022 -0.00003 0.00039 -0.00068 -0.00029 1.91994 A27 1.96869 0.00001 -0.00052 0.00056 0.00004 1.96874 A28 1.91905 -0.00005 0.00067 -0.00061 0.00003 1.91908 A29 1.80317 0.00003 0.00007 0.00042 0.00047 1.80363 A30 1.89647 -0.00003 0.00068 -0.00062 0.00007 1.89653 A31 1.92602 -0.00002 0.00022 -0.00039 -0.00016 1.92585 A32 1.98001 0.00002 -0.00090 0.00069 -0.00020 1.97981 A33 1.95091 -0.00000 0.00030 -0.00022 0.00008 1.95099 A34 1.90450 -0.00001 -0.00030 0.00009 -0.00022 1.90429 A35 1.79723 -0.00004 0.00042 -0.00022 0.00018 1.79741 A36 1.95322 -0.00000 0.00009 -0.00015 -0.00006 1.95316 A37 1.98177 0.00005 -0.00072 0.00074 0.00002 1.98179 A38 1.93058 0.00002 0.00015 -0.00005 0.00010 1.93068 A39 1.89285 -0.00001 0.00058 -0.00052 0.00006 1.89290 A40 1.90513 -0.00001 -0.00042 0.00016 -0.00026 1.90487 A41 1.91301 0.00002 0.00032 -0.00009 0.00022 1.91323 A42 2.05333 0.00007 -0.00048 0.00061 0.00013 2.05346 A43 1.87896 0.00002 0.00009 0.00013 0.00022 1.87918 A44 1.90754 0.00000 0.00016 0.00010 0.00026 1.90781 A45 1.91131 0.00000 0.00014 0.00008 0.00021 1.91152 A46 1.93119 -0.00001 -0.00018 -0.00001 -0.00018 1.93100 A47 1.93352 -0.00001 -0.00036 0.00002 -0.00034 1.93318 A48 1.90108 -0.00001 0.00017 -0.00032 -0.00016 1.90093 A49 1.92074 -0.00001 0.00002 -0.00007 -0.00005 1.92069 A50 1.93271 -0.00000 0.00009 -0.00007 0.00001 1.93273 A51 1.93267 -0.00000 0.00016 -0.00012 0.00004 1.93270 A52 1.89302 0.00001 -0.00016 0.00018 0.00002 1.89304 A53 1.89220 0.00001 -0.00004 0.00005 0.00001 1.89221 A54 1.89142 0.00000 -0.00007 0.00004 -0.00003 1.89139 D1 -0.10063 0.00000 -0.00354 -0.00154 -0.00508 -0.10571 D2 3.04157 0.00000 -0.00269 -0.00158 -0.00427 3.03730 D3 1.99984 -0.00002 -0.00446 -0.00153 -0.00600 1.99384 D4 -1.14114 -0.00002 -0.00362 -0.00157 -0.00519 -1.14633 D5 -2.22403 -0.00003 -0.00380 -0.00196 -0.00576 -2.22979 D6 0.91818 -0.00003 -0.00295 -0.00200 -0.00495 0.91322 D7 3.06287 0.00000 0.00219 0.00085 0.00304 3.06591 D8 -1.07789 0.00002 0.00289 0.00090 0.00379 -1.07411 D9 0.90385 0.00001 0.00331 0.00057 0.00388 0.90774 D10 -0.07810 0.00000 0.00304 0.00081 0.00385 -0.07425 D11 2.06432 0.00002 0.00374 0.00086 0.00460 2.06892 D12 -2.23712 0.00001 0.00417 0.00053 0.00470 -2.23242 D13 3.10567 0.00001 0.00351 -0.00139 0.00213 3.10780 D14 -1.06464 0.00001 0.00298 -0.00091 0.00207 -1.06257 D15 0.98991 0.00001 0.00315 -0.00107 0.00208 0.99199 D16 0.99758 -0.00001 0.00242 -0.00131 0.00111 0.99868 D17 3.11045 -0.00001 0.00188 -0.00084 0.00104 3.11150 D18 -1.11819 -0.00001 0.00205 -0.00099 0.00106 -1.11712 D19 -1.04964 -0.00000 0.00235 -0.00114 0.00121 -1.04843 D20 1.06323 -0.00000 0.00181 -0.00066 0.00115 1.06438 D21 3.11778 0.00000 0.00198 -0.00082 0.00117 3.11895 D22 0.98225 0.00004 0.00068 0.00061 0.00129 0.98354 D23 -1.07365 -0.00002 0.00080 -0.00016 0.00065 -1.07300 D24 3.07800 -0.00002 0.00098 -0.00047 0.00051 3.07850 D25 -1.15860 0.00003 0.00126 0.00016 0.00142 -1.15718 D26 3.06869 -0.00002 0.00137 -0.00060 0.00078 3.06947 D27 0.93715 -0.00002 0.00155 -0.00092 0.00064 0.93778 D28 3.12359 0.00004 0.00099 0.00033 0.00132 3.12490 D29 1.06769 -0.00002 0.00110 -0.00043 0.00067 1.06837 D30 -1.06385 -0.00002 0.00129 -0.00075 0.00054 -1.06331 D31 -1.98038 -0.00002 -0.00235 0.00015 -0.00221 -1.98258 D32 0.12003 -0.00000 -0.00194 0.00046 -0.00148 0.11856 D33 2.25150 0.00003 -0.00246 0.00112 -0.00134 2.25015 D34 2.34876 0.00001 0.00027 -0.00014 0.00013 2.34888 D35 0.22194 0.00001 0.00057 -0.00057 -0.00000 0.22193 D36 -1.87818 0.00000 0.00052 -0.00046 0.00006 -1.87812 D37 3.08290 0.00003 -0.00034 0.00116 0.00082 3.08373 D38 -1.07630 -0.00003 -0.00059 0.00061 0.00003 -1.07628 D39 0.98107 0.00003 -0.00092 0.00129 0.00036 0.98144 D40 -0.38425 0.00001 0.00257 -0.00021 0.00237 -0.38188 D41 -2.49195 -0.00002 0.00325 -0.00093 0.00232 -2.48962 D42 1.70375 0.00002 0.00306 -0.00042 0.00264 1.70639 D43 0.49651 -0.00001 -0.00216 -0.00008 -0.00224 0.49427 D44 -1.57732 -0.00000 -0.00263 0.00018 -0.00244 -1.57976 D45 2.53935 -0.00002 -0.00157 -0.00049 -0.00206 2.53729 D46 2.54643 -0.00001 -0.00175 -0.00022 -0.00198 2.54446 D47 0.47260 -0.00001 -0.00221 0.00004 -0.00218 0.47043 D48 -1.69392 -0.00002 -0.00116 -0.00063 -0.00179 -1.69571 D49 -1.57428 -0.00000 -0.00261 0.00024 -0.00236 -1.57664 D50 2.63507 0.00000 -0.00307 0.00051 -0.00256 2.63251 D51 0.46855 -0.00001 -0.00202 -0.00016 -0.00217 0.46638 D52 -0.44693 0.00002 0.00092 0.00057 0.00150 -0.44543 D53 1.64262 0.00000 0.00133 0.00024 0.00158 1.64420 D54 -2.55182 -0.00001 0.00127 0.00008 0.00135 -2.55047 D55 3.07267 -0.00001 0.00103 -0.00086 0.00016 3.07283 D56 -1.11205 0.00000 0.00095 -0.00073 0.00022 -1.11183 D57 0.96921 -0.00001 0.00133 -0.00102 0.00032 0.96953 D58 3.13183 -0.00000 0.00019 -0.00021 -0.00002 3.13182 D59 -1.05853 0.00000 0.00006 -0.00008 -0.00002 -1.05855 D60 1.04007 0.00000 0.00013 -0.00015 -0.00002 1.04004 D61 1.04837 -0.00001 0.00005 -0.00041 -0.00036 1.04800 D62 3.14119 -0.00001 -0.00008 -0.00028 -0.00037 3.14082 D63 -1.04340 -0.00001 -0.00002 -0.00035 -0.00037 -1.04377 D64 -1.06195 0.00001 0.00020 -0.00002 0.00018 -1.06176 D65 1.03087 0.00001 0.00007 0.00011 0.00018 1.03106 D66 3.12947 0.00001 0.00014 0.00004 0.00018 3.12965 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.017354 0.001800 NO RMS Displacement 0.002116 0.001200 NO Predicted change in Energy=-7.666966D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111326 0.006525 0.064541 2 6 0 0.051453 -0.035194 1.578960 3 8 0 1.058117 -0.054884 2.250960 4 6 0 -1.338151 -0.052546 2.195004 5 6 0 -1.335131 -0.199563 3.709055 6 6 0 -2.724804 -0.170417 4.333718 7 8 0 -3.589922 -1.167876 3.788519 8 6 0 -4.649089 -0.549607 3.064571 9 6 0 -4.701684 0.855986 3.650324 10 8 0 -3.357000 1.078957 4.069432 11 1 0 -5.386325 0.918107 4.502215 12 1 0 -4.967511 1.621895 2.921501 13 1 0 -5.563501 -1.121799 3.227024 14 1 0 -4.420605 -0.535302 1.993422 15 8 0 -2.531274 -0.398959 5.687659 16 6 0 -3.680705 -0.352677 6.540479 17 6 0 -3.231520 -0.727386 7.938651 18 1 0 -4.080194 -0.694685 8.626079 19 1 0 -2.813652 -1.735469 7.953124 20 1 0 -2.469385 -0.033954 8.298528 21 1 0 -4.100083 0.657967 6.527974 22 1 0 -4.435920 -1.054584 6.174575 23 1 0 -0.864469 -1.139365 3.998986 24 1 0 -0.749460 0.598331 4.166231 25 1 0 -1.837516 0.876396 1.896024 26 1 0 -1.904724 -0.861967 1.721631 27 1 0 1.142799 0.122386 -0.262764 28 1 0 -0.297445 -0.920750 -0.348042 29 1 0 -0.497645 0.826223 -0.326026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516176 0.000000 3 O 2.383403 1.210515 0.000000 4 C 2.577468 1.520134 2.396922 0.000000 5 C 3.926473 2.546947 2.806174 1.521176 0.000000 6 C 5.128432 3.913385 4.319922 2.551627 1.523891 7 O 5.380192 4.407350 5.020669 2.975522 2.455204 8 C 5.654291 4.956486 5.786096 3.459122 3.394143 9 C 6.061723 5.260899 5.996934 3.775810 3.528641 10 O 5.405418 4.365929 4.907718 2.978176 2.419181 11 H 7.123771 6.246890 6.895339 4.759529 4.276735 12 H 6.047002 5.453289 6.290422 4.062488 4.139098 13 H 6.593791 5.951851 6.777672 4.479057 4.354536 14 H 4.955054 4.518981 5.505772 3.126534 3.546304 15 O 6.226332 4.866644 4.981267 3.707046 2.320645 16 C 7.513075 6.216629 6.398835 4.945786 3.679962 17 C 8.585735 7.190460 7.155632 6.085207 4.665229 18 H 9.558267 8.195568 8.213022 7.020675 5.653109 19 H 8.591844 7.192339 7.094339 6.177806 4.749437 20 H 8.629035 7.176853 7.001199 6.207499 4.730456 21 H 7.741854 6.496804 6.738548 5.187266 4.040621 22 H 7.689988 6.503487 6.824852 5.141716 4.052745 23 H 4.212493 2.813296 2.815677 2.158681 1.090326 24 H 4.232617 2.781508 2.713354 2.157761 1.090254 25 H 2.812293 2.121256 3.062344 1.096215 2.167293 26 H 2.750397 2.128506 3.116088 1.095559 2.170961 27 H 1.088342 2.146581 2.521389 3.496617 4.692455 28 H 1.094147 2.149250 3.056483 2.881654 4.249347 29 H 1.093294 2.161601 3.136495 2.798978 4.246823 6 7 8 9 10 6 C 0.000000 7 O 1.428494 0.000000 8 C 2.336106 1.424145 0.000000 9 C 2.329933 2.313251 1.523668 0.000000 10 O 1.424940 2.276273 2.308995 1.426023 0.000000 11 H 2.880447 2.843897 2.182779 1.094675 2.081186 12 H 3.199450 3.229906 2.199382 1.090167 2.050920 13 H 3.191881 2.052416 1.090846 2.198533 3.228254 14 H 2.913052 2.076670 1.095340 2.181746 2.836707 15 O 1.386666 2.306231 3.374674 3.230526 2.341947 16 C 2.411796 2.871598 3.613653 3.294884 2.874097 17 C 3.682732 4.188803 5.079149 4.801895 4.271940 18 H 4.531700 4.885311 5.592411 5.248712 4.942858 19 H 3.944285 4.274189 5.354722 5.366041 4.826933 20 H 3.975371 4.783467 5.693093 5.232681 4.462251 21 H 2.718891 3.331452 3.708746 2.946524 2.602659 22 H 2.664287 2.534129 3.157937 3.176910 3.185544 23 H 2.124088 2.733716 3.942624 4.339033 3.337457 24 H 2.126266 3.366062 4.211712 3.994072 2.653231 25 H 2.797401 3.291127 3.362132 3.358786 2.659617 26 H 2.823787 2.684306 3.071252 3.807125 3.374679 27 H 6.014294 6.362100 6.713322 7.071662 6.319109 28 H 5.326721 5.292695 5.542606 6.208144 5.733567 29 H 5.259919 5.519791 5.533854 5.786726 5.249747 11 12 13 14 15 11 H 0.000000 12 H 1.780275 0.000000 13 H 2.412203 2.824253 0.000000 14 H 3.055987 2.411211 1.781001 0.000000 15 O 3.360246 4.203657 3.971350 4.151572 0.000000 16 C 2.945938 4.318774 3.887860 4.610481 1.432004 17 C 4.377204 5.805564 5.271918 6.066017 2.380162 18 H 4.616636 6.220618 5.615374 6.643300 3.334804 19 H 5.056569 6.420922 5.502207 6.288144 2.645435 20 H 4.881286 6.155883 6.039629 6.619137 2.636986 21 H 2.413667 3.832523 4.025597 4.699871 2.069874 22 H 2.755280 4.246012 3.156583 4.213304 2.072343 23 H 4.993357 5.061668 4.762051 4.127140 2.485570 24 H 4.660006 4.515417 5.197686 4.414015 2.546408 25 H 4.403183 3.377017 4.432529 2.945290 4.060090 26 H 4.798110 4.121883 3.964892 2.551517 4.041822 27 H 8.122048 7.051522 7.661662 6.039403 7.012713 28 H 7.266575 6.242154 6.368113 4.757255 6.456931 29 H 6.871649 5.582046 6.487053 4.756386 6.465380 16 17 18 19 20 16 C 0.000000 17 C 1.515604 0.000000 18 H 2.150881 1.092645 0.000000 19 H 2.158579 1.091355 1.772069 0.000000 20 H 2.158614 1.091425 1.771598 1.770022 0.000000 21 H 1.094274 2.159540 2.496420 3.068305 2.504555 22 H 1.094034 2.160926 2.503186 2.501718 3.069222 23 H 3.874177 4.614500 5.652310 4.448580 4.720566 24 H 3.890201 4.706304 5.714536 4.903884 4.520377 25 H 5.145768 6.405365 7.265779 6.668069 6.497696 26 H 5.160889 6.358446 7.240998 6.357724 6.652820 27 H 8.353202 9.333808 10.342088 9.306231 9.293440 28 H 7.695511 8.792922 9.741415 8.712315 8.959180 29 H 7.659672 8.842661 9.761558 8.970535 8.888791 21 22 23 24 25 21 H 0.000000 22 H 1.780592 0.000000 23 H 4.482786 4.182778 0.000000 24 H 4.099763 4.511713 1.749510 0.000000 25 H 5.159639 5.365295 3.071247 2.532789 0.000000 26 H 5.498247 5.125696 2.519013 3.072974 1.748381 27 H 8.595858 8.599226 4.876848 4.839748 3.756484 28 H 8.014487 7.725893 4.389301 4.784411 3.261501 29 H 7.744881 7.829768 4.764853 4.505077 2.595242 26 27 28 29 26 H 0.000000 27 H 3.767515 0.000000 28 H 2.621136 1.780367 0.000000 29 H 3.003791 1.786181 1.758545 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 -4.451437 0.271796 0.118908 2 6 0 -3.207921 -0.583487 -0.025822 3 8 0 -3.279483 -1.782575 -0.175529 4 6 0 -1.878319 0.151245 0.030174 5 6 0 -0.667740 -0.768738 -0.015701 6 6 0 0.666422 -0.032414 -0.006748 7 8 0 0.804715 0.834048 1.120513 8 6 0 0.836471 2.191033 0.689500 9 6 0 1.263617 2.086642 -0.769340 10 8 0 0.774617 0.803908 -1.155362 11 1 0 2.351576 2.133996 -0.880763 12 1 0 0.805389 2.838449 -1.412206 13 1 0 1.546296 2.738273 1.311289 14 1 0 -0.154610 2.646191 0.791286 15 8 0 1.638732 -1.020311 0.032177 16 6 0 3.008663 -0.607171 -0.024729 17 6 0 3.869281 -1.844885 0.131659 18 1 0 4.926800 -1.574258 0.083814 19 1 0 3.679434 -2.328835 1.091246 20 1 0 3.660940 -2.563358 -0.663073 21 1 0 3.200858 -0.122822 -0.986967 22 1 0 3.208458 0.108172 0.778562 23 1 0 -0.673649 -1.447923 0.837225 24 1 0 -0.697432 -1.389964 -0.911163 25 1 0 -1.861746 0.857001 -0.808470 26 1 0 -1.872460 0.765271 0.937471 27 1 0 -5.340116 -0.335836 -0.040840 28 1 0 -4.486475 0.707845 1.121800 29 1 0 -4.436124 1.103107 -0.591009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3542533 0.4241071 0.3538335 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 875.1771439503 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.25D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000242 0.000003 0.000063 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.684231449 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0040 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 0.000039524 0.000072879 -0.000028690 2 6 0.000023825 -0.000024135 -0.000008379 3 8 -0.000014188 -0.000020065 -0.000009552 4 6 -0.000001926 0.000023089 0.000082536 5 6 0.000016974 0.000010049 -0.000052307 6 6 -0.000037751 -0.000005377 -0.000034863 7 8 0.000032902 0.000029988 0.000041758 8 6 -0.000064749 0.000007907 -0.000059649 9 6 -0.000089051 0.000006993 0.000006030 10 8 0.000115568 -0.000068873 0.000021613 11 1 0.000006165 0.000002778 -0.000004032 12 1 0.000031389 -0.000001920 0.000008151 13 1 0.000022357 -0.000011048 0.000008161 14 1 -0.000002073 0.000006648 -0.000002535 15 8 -0.000032956 0.000034755 0.000043960 16 6 0.000044397 -0.000042543 0.000004030 17 6 0.000006577 -0.000012962 0.000025670 18 1 -0.000001915 0.000005925 -0.000008130 19 1 -0.000000741 0.000005469 -0.000009567 20 1 -0.000001225 -0.000000888 -0.000005851 21 1 -0.000018416 0.000012516 -0.000005407 22 1 -0.000010756 0.000018883 -0.000010842 23 1 -0.000008585 0.000010779 0.000010384 24 1 0.000001231 -0.000000259 0.000004730 25 1 -0.000012968 -0.000007426 -0.000017631 26 1 -0.000010033 -0.000001723 -0.000020381 27 1 -0.000005292 -0.000008130 0.000015648 28 1 -0.000004460 -0.000013241 0.000009990 29 1 -0.000023826 -0.000030069 -0.000004845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115568 RMS 0.000029656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086832 RMS 0.000014455 Search for a local minimum. Step number 9 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -8.69D-07 DEPred=-7.67D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.93D-02 DXMaxT set to 4.33D-01 ITU= 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00182 0.00246 0.00298 0.00307 0.00505 Eigenvalues --- 0.00618 0.01343 0.01358 0.01509 0.02823 Eigenvalues --- 0.03372 0.03917 0.04704 0.04769 0.05146 Eigenvalues --- 0.05171 0.05338 0.05538 0.05566 0.05613 Eigenvalues --- 0.05673 0.06139 0.07024 0.07287 0.07764 Eigenvalues --- 0.08573 0.09061 0.09675 0.10158 0.11067 Eigenvalues --- 0.11142 0.11292 0.11756 0.12367 0.13153 Eigenvalues --- 0.13615 0.14721 0.15944 0.15988 0.16001 Eigenvalues --- 0.16003 0.16029 0.16208 0.16601 0.21808 Eigenvalues --- 0.21887 0.22311 0.22654 0.23900 0.25021 Eigenvalues --- 0.25053 0.26777 0.28254 0.28658 0.29026 Eigenvalues --- 0.30286 0.30610 0.30933 0.31524 0.31857 Eigenvalues --- 0.31880 0.31902 0.31934 0.31951 0.32000 Eigenvalues --- 0.32060 0.32094 0.32104 0.32137 0.32189 Eigenvalues --- 0.32202 0.32224 0.32283 0.34086 0.35008 Eigenvalues --- 0.39474 0.41133 0.42947 0.43581 0.46882 Eigenvalues --- 0.99902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-5.02378027D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83497 -0.82456 -0.07238 0.02310 0.01001 RFO-DIIS coefs: 0.02596 0.00290 Iteration 1 RMS(Cart)= 0.00130262 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86516 0.00001 0.00002 0.00001 0.00004 2.86519 R2 2.05667 -0.00001 -0.00001 -0.00004 -0.00005 2.05662 R3 2.06764 0.00001 -0.00001 0.00004 0.00003 2.06767 R4 2.06603 -0.00001 -0.00013 0.00003 -0.00010 2.06593 R5 2.28754 -0.00002 -0.00002 0.00000 -0.00002 2.28753 R6 2.87264 0.00002 0.00005 0.00000 0.00005 2.87269 R7 2.87461 -0.00002 0.00011 -0.00012 -0.00001 2.87459 R8 2.07155 0.00000 -0.00016 0.00009 -0.00007 2.07147 R9 2.07031 0.00001 0.00001 0.00007 0.00007 2.07038 R10 2.87974 0.00001 -0.00031 0.00024 -0.00007 2.87967 R11 2.06042 -0.00001 -0.00008 -0.00001 -0.00010 2.06032 R12 2.06028 0.00000 -0.00010 0.00008 -0.00002 2.06026 R13 2.69946 -0.00002 -0.00032 0.00015 -0.00017 2.69929 R14 2.69275 -0.00009 -0.00042 -0.00002 -0.00044 2.69230 R15 2.62042 0.00003 0.00053 -0.00023 0.00030 2.62072 R16 2.69124 0.00004 -0.00030 0.00029 -0.00001 2.69124 R17 2.87932 0.00001 0.00036 -0.00013 0.00023 2.87954 R18 2.06140 -0.00001 -0.00003 -0.00002 -0.00005 2.06135 R19 2.06989 0.00000 -0.00002 0.00001 -0.00001 2.06988 R20 2.69479 0.00006 -0.00039 0.00037 -0.00003 2.69477 R21 2.06864 -0.00001 -0.00006 0.00002 -0.00004 2.06860 R22 2.06012 -0.00002 -0.00001 -0.00005 -0.00007 2.06005 R23 2.70609 -0.00002 -0.00041 0.00017 -0.00024 2.70586 R24 2.86408 0.00000 0.00010 -0.00006 0.00004 2.86412 R25 2.06788 0.00002 -0.00002 0.00007 0.00005 2.06793 R26 2.06742 -0.00000 0.00002 -0.00001 0.00000 2.06743 R27 2.06480 -0.00000 -0.00005 0.00001 -0.00004 2.06476 R28 2.06236 -0.00001 -0.00005 0.00001 -0.00005 2.06232 R29 2.06250 -0.00000 -0.00004 0.00001 -0.00004 2.06246 A1 1.91850 -0.00001 0.00004 -0.00008 -0.00004 1.91847 A2 1.91620 -0.00003 -0.00038 -0.00011 -0.00049 1.91570 A3 1.93420 0.00002 0.00038 0.00006 0.00044 1.93464 A4 1.90805 0.00001 -0.00031 0.00007 -0.00023 1.90781 A5 1.91840 0.00002 0.00023 0.00015 0.00038 1.91878 A6 1.86774 -0.00001 0.00002 -0.00009 -0.00007 1.86767 A7 2.12011 -0.00001 -0.00002 -0.00003 -0.00004 2.12007 A8 2.02773 0.00001 0.00001 0.00005 0.00006 2.02779 A9 2.13534 -0.00001 -0.00001 -0.00002 -0.00002 2.13532 A10 1.98520 0.00001 -0.00001 0.00007 0.00006 1.98526 A11 1.87153 -0.00000 0.00044 -0.00016 0.00028 1.87181 A12 1.88187 -0.00001 -0.00029 -0.00000 -0.00029 1.88157 A13 1.93292 0.00001 0.00018 -0.00000 0.00018 1.93310 A14 1.93872 0.00001 -0.00020 0.00017 -0.00004 1.93869 A15 1.84695 -0.00001 -0.00012 -0.00009 -0.00021 1.84674 A16 1.98705 -0.00001 -0.00015 0.00002 -0.00013 1.98692 A17 1.92712 0.00001 0.00006 0.00005 0.00011 1.92723 A18 1.92591 0.00000 0.00005 0.00003 0.00008 1.92600 A19 1.87668 -0.00000 -0.00003 0.00000 -0.00002 1.87666 A20 1.87967 0.00000 0.00006 -0.00007 -0.00001 1.87966 A21 1.86232 -0.00000 0.00001 -0.00004 -0.00003 1.86230 A22 1.96327 0.00000 -0.00018 0.00016 -0.00003 1.96324 A23 1.92339 -0.00003 0.00037 -0.00040 -0.00003 1.92335 A24 1.84400 0.00003 -0.00016 0.00022 0.00006 1.84406 A25 1.84705 0.00001 0.00033 -0.00029 0.00004 1.84708 A26 1.91994 -0.00000 -0.00033 0.00044 0.00010 1.92004 A27 1.96874 -0.00001 -0.00003 -0.00011 -0.00015 1.96859 A28 1.91908 0.00002 -0.00009 0.00033 0.00024 1.91932 A29 1.80363 -0.00003 0.00024 -0.00025 -0.00001 1.80363 A30 1.89653 0.00000 -0.00023 0.00015 -0.00008 1.89645 A31 1.92585 0.00001 -0.00000 0.00003 0.00002 1.92588 A32 1.97981 0.00002 0.00007 -0.00004 0.00002 1.97983 A33 1.95099 0.00000 0.00006 0.00001 0.00006 1.95105 A34 1.90429 -0.00000 -0.00013 0.00010 -0.00003 1.90426 A35 1.79741 -0.00001 0.00000 0.00005 0.00006 1.79747 A36 1.95316 0.00001 -0.00000 0.00011 0.00011 1.95327 A37 1.98179 0.00000 0.00015 -0.00022 -0.00006 1.98173 A38 1.93068 -0.00000 0.00020 -0.00012 0.00007 1.93075 A39 1.89290 -0.00000 -0.00020 0.00001 -0.00019 1.89272 A40 1.90487 0.00000 -0.00015 0.00015 0.00000 1.90487 A41 1.91323 0.00001 0.00012 0.00008 0.00020 1.91343 A42 2.05346 0.00001 0.00017 -0.00014 0.00003 2.05349 A43 1.87918 -0.00000 0.00022 -0.00013 0.00010 1.87928 A44 1.90781 0.00000 0.00018 -0.00006 0.00012 1.90792 A45 1.91152 -0.00000 0.00016 -0.00009 0.00008 1.91160 A46 1.93100 0.00001 -0.00009 0.00006 -0.00003 1.93097 A47 1.93318 0.00001 -0.00021 0.00021 -0.00000 1.93318 A48 1.90093 -0.00002 -0.00025 0.00000 -0.00025 1.90068 A49 1.92069 -0.00001 -0.00010 0.00003 -0.00006 1.92062 A50 1.93273 -0.00001 -0.00001 -0.00003 -0.00005 1.93268 A51 1.93270 -0.00000 0.00002 -0.00005 -0.00003 1.93267 A52 1.89304 0.00001 0.00008 0.00002 0.00010 1.89314 A53 1.89221 0.00001 0.00003 0.00001 0.00004 1.89226 A54 1.89139 0.00001 -0.00001 0.00002 0.00001 1.89140 D1 -0.10571 0.00000 -0.00378 -0.00073 -0.00452 -0.11023 D2 3.03730 0.00000 -0.00328 -0.00077 -0.00405 3.03325 D3 1.99384 -0.00001 -0.00438 -0.00076 -0.00514 1.98870 D4 -1.14633 -0.00001 -0.00387 -0.00080 -0.00467 -1.15100 D5 -2.22979 -0.00002 -0.00436 -0.00091 -0.00526 -2.23505 D6 0.91322 -0.00003 -0.00385 -0.00095 -0.00479 0.90843 D7 3.06591 0.00001 0.00225 -0.00035 0.00190 3.06780 D8 -1.07411 0.00001 0.00279 -0.00042 0.00236 -1.07174 D9 0.90774 -0.00001 0.00273 -0.00061 0.00212 0.90986 D10 -0.07425 0.00000 0.00276 -0.00039 0.00237 -0.07188 D11 2.06892 0.00001 0.00330 -0.00046 0.00284 2.07176 D12 -2.23242 -0.00001 0.00324 -0.00065 0.00259 -2.22983 D13 3.10780 0.00000 0.00127 -0.00068 0.00059 3.10839 D14 -1.06257 -0.00000 0.00117 -0.00062 0.00055 -1.06202 D15 0.99199 0.00000 0.00126 -0.00062 0.00064 0.99263 D16 0.99868 -0.00000 0.00057 -0.00051 0.00006 0.99874 D17 3.11150 -0.00001 0.00047 -0.00046 0.00002 3.11151 D18 -1.11712 -0.00000 0.00056 -0.00046 0.00010 -1.11702 D19 -1.04843 0.00000 0.00073 -0.00051 0.00023 -1.04820 D20 1.06438 -0.00000 0.00064 -0.00045 0.00019 1.06457 D21 3.11895 0.00000 0.00072 -0.00045 0.00027 3.11922 D22 0.98354 -0.00001 0.00046 -0.00041 0.00005 0.98359 D23 -1.07300 -0.00000 -0.00008 0.00013 0.00004 -1.07295 D24 3.07850 0.00001 -0.00015 0.00035 0.00020 3.07871 D25 -1.15718 -0.00001 0.00051 -0.00049 0.00002 -1.15717 D26 3.06947 -0.00001 -0.00004 0.00005 0.00001 3.06947 D27 0.93778 0.00000 -0.00011 0.00027 0.00017 0.93795 D28 3.12490 -0.00001 0.00047 -0.00041 0.00007 3.12497 D29 1.06837 -0.00000 -0.00007 0.00013 0.00006 1.06842 D30 -1.06331 0.00001 -0.00014 0.00035 0.00021 -1.06310 D31 -1.98258 0.00002 -0.00114 0.00038 -0.00076 -1.98334 D32 0.11856 -0.00000 -0.00058 -0.00021 -0.00079 0.11777 D33 2.25015 -0.00001 -0.00060 -0.00028 -0.00089 2.24927 D34 2.34888 0.00000 0.00007 0.00008 0.00015 2.34903 D35 0.22193 0.00001 -0.00012 0.00030 0.00018 0.22211 D36 -1.87812 0.00001 0.00009 0.00002 0.00011 -1.87801 D37 3.08373 -0.00001 0.00093 -0.00047 0.00046 3.08419 D38 -1.07628 0.00001 0.00043 0.00009 0.00053 -1.07575 D39 0.98144 0.00001 0.00061 -0.00006 0.00055 0.98198 D40 -0.38188 -0.00000 0.00108 0.00004 0.00111 -0.38077 D41 -2.48962 -0.00001 0.00098 0.00015 0.00113 -2.48850 D42 1.70639 -0.00001 0.00128 -0.00008 0.00119 1.70758 D43 0.49427 -0.00001 -0.00109 0.00007 -0.00103 0.49324 D44 -1.57976 -0.00000 -0.00133 0.00013 -0.00120 -1.58096 D45 2.53729 -0.00002 -0.00125 0.00001 -0.00124 2.53605 D46 2.54446 -0.00001 -0.00119 0.00007 -0.00112 2.54334 D47 0.47043 -0.00001 -0.00143 0.00013 -0.00129 0.46913 D48 -1.69571 -0.00002 -0.00135 0.00002 -0.00133 -1.69704 D49 -1.57664 0.00000 -0.00126 0.00018 -0.00108 -1.57773 D50 2.63251 0.00001 -0.00149 0.00024 -0.00126 2.63125 D51 0.46638 -0.00001 -0.00142 0.00012 -0.00130 0.46508 D52 -0.44543 -0.00001 0.00083 -0.00034 0.00049 -0.44495 D53 1.64420 -0.00001 0.00093 -0.00024 0.00069 1.64489 D54 -2.55047 -0.00001 0.00074 -0.00013 0.00062 -2.54985 D55 3.07283 -0.00000 -0.00024 -0.00004 -0.00029 3.07254 D56 -1.11183 0.00000 -0.00012 -0.00008 -0.00020 -1.11203 D57 0.96953 -0.00002 -0.00021 -0.00017 -0.00038 0.96914 D58 3.13182 -0.00000 -0.00016 0.00012 -0.00004 3.13178 D59 -1.05855 0.00000 -0.00014 0.00014 0.00001 -1.05854 D60 1.04004 -0.00000 -0.00015 0.00012 -0.00003 1.04001 D61 1.04800 -0.00000 -0.00047 0.00024 -0.00023 1.04778 D62 3.14082 -0.00000 -0.00044 0.00027 -0.00018 3.14064 D63 -1.04377 -0.00000 -0.00045 0.00024 -0.00021 -1.04399 D64 -1.06176 0.00000 0.00005 0.00006 0.00011 -1.06165 D65 1.03106 0.00000 0.00008 0.00008 0.00016 1.03121 D66 3.12965 0.00000 0.00007 0.00006 0.00012 3.12977 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008306 0.001800 NO RMS Displacement 0.001303 0.001200 NO Predicted change in Energy=-2.465752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111286 0.007730 0.064384 2 6 0 0.051545 -0.036399 1.578759 3 8 0 1.058284 -0.059106 2.250538 4 6 0 -1.337991 -0.052798 2.195047 5 6 0 -1.334903 -0.199680 3.709105 6 6 0 -2.724591 -0.170370 4.333641 7 8 0 -3.589637 -1.167811 3.788531 8 6 0 -4.649402 -0.549894 3.065168 9 6 0 -4.701304 0.856188 3.650122 10 8 0 -3.356553 1.078811 4.069152 11 1 0 -5.386029 0.919325 4.501846 12 1 0 -4.966518 1.621747 2.920759 13 1 0 -5.563660 -1.121920 3.228891 14 1 0 -4.421968 -0.536362 1.993790 15 8 0 -2.531222 -0.398550 5.687830 16 6 0 -3.680727 -0.352612 6.540357 17 6 0 -3.231830 -0.727198 7.938679 18 1 0 -4.080725 -0.694659 8.625810 19 1 0 -2.813709 -1.735149 7.953226 20 1 0 -2.469975 -0.033574 8.298719 21 1 0 -4.100546 0.657876 6.527796 22 1 0 -4.435764 -1.054637 6.174307 23 1 0 -0.864364 -1.139435 3.999195 24 1 0 -0.749219 0.598201 4.166260 25 1 0 -1.837210 0.876103 1.895839 26 1 0 -1.904860 -0.862141 1.721806 27 1 0 1.142433 0.126781 -0.262713 28 1 0 -0.294573 -0.920460 -0.349064 29 1 0 -0.500288 0.825779 -0.325425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516195 0.000000 3 O 2.383388 1.210507 0.000000 4 C 2.577555 1.520160 2.396925 0.000000 5 C 3.926636 2.547012 2.806157 1.521169 0.000000 6 C 5.128398 3.913342 4.319935 2.551483 1.523856 7 O 5.380335 4.406971 5.019743 2.975291 2.455079 8 C 5.655068 4.957014 5.786378 3.459720 3.394586 9 C 6.061223 5.260877 5.997454 3.775630 3.528597 10 O 5.404747 4.365877 4.908462 2.977819 2.418934 11 H 7.123380 6.247003 6.896005 4.759512 4.276942 12 H 6.045496 5.452647 6.290683 4.061646 4.138564 13 H 6.595092 5.952463 6.777676 4.479748 4.354713 14 H 4.956716 4.520456 5.506982 3.128139 3.547623 15 O 6.226641 4.866857 4.981441 3.707139 2.320794 16 C 7.513150 6.216695 6.398977 4.945707 3.679982 17 C 8.586097 7.190712 7.155863 6.085290 4.665394 18 H 9.558469 8.195724 8.213248 7.020634 5.653188 19 H 8.592267 7.192305 7.093807 6.177756 4.749431 20 H 8.629535 7.177459 7.002125 6.207783 4.730807 21 H 7.741958 6.497295 6.739623 5.187435 4.040941 22 H 7.689957 6.503215 6.824339 5.141438 4.052593 23 H 4.213148 2.813198 2.814513 2.158715 1.090275 24 H 4.232553 2.781923 2.714610 2.157807 1.090243 25 H 2.811572 2.121460 3.063383 1.096176 2.167384 26 H 2.751103 2.128340 3.115228 1.095598 2.170959 27 H 1.088315 2.146552 2.521520 3.496475 4.692452 28 H 1.094164 2.148921 3.054518 2.883411 4.250946 29 H 1.093243 2.161894 3.138113 2.797574 4.245654 6 7 8 9 10 6 C 0.000000 7 O 1.428404 0.000000 8 C 2.336228 1.424141 0.000000 9 C 2.329896 2.313338 1.523789 0.000000 10 O 1.424704 2.276046 2.309139 1.426010 0.000000 11 H 2.880795 2.844640 2.182949 1.094654 2.081209 12 H 3.199086 3.229622 2.199418 1.090132 2.050749 13 H 3.191588 2.052333 1.090820 2.198637 3.228092 14 H 2.913750 2.076679 1.095336 2.181894 2.837432 15 O 1.386826 2.306370 3.374603 3.230461 2.341769 16 C 2.411847 2.871479 3.613059 3.294880 2.874180 17 C 3.682886 4.188782 5.078588 4.801894 4.272055 18 H 4.531744 4.885112 5.591520 5.248592 4.942950 19 H 3.944347 4.274181 5.354223 5.366074 4.826911 20 H 3.975599 4.783506 5.692675 5.232586 4.462359 21 H 2.719110 3.331326 3.708065 2.946396 2.603006 22 H 2.664224 2.533903 3.157080 3.176991 3.185588 23 H 2.124003 2.733551 3.942903 4.338949 3.337142 24 H 2.126220 3.365926 4.212120 3.993987 2.653037 25 H 2.797396 3.291028 3.362918 3.358711 2.659471 26 H 2.823506 2.683889 3.071584 3.806725 3.374128 27 H 6.014037 6.362471 6.714018 7.070473 6.317618 28 H 5.328728 5.295122 5.546065 6.210414 5.735280 29 H 5.258016 5.517528 5.532065 5.783981 5.247341 11 12 13 14 15 11 H 0.000000 12 H 1.780231 0.000000 13 H 2.412188 2.824754 0.000000 14 H 3.055943 2.411067 1.780959 0.000000 15 O 3.360546 4.203444 3.970557 4.152089 0.000000 16 C 2.946422 4.318893 3.886268 4.610258 1.431877 17 C 4.377605 5.805704 5.270231 6.065851 2.380164 18 H 4.616908 6.220769 5.613233 6.642680 3.334722 19 H 5.057181 6.420985 5.500692 6.287962 2.645433 20 H 4.881355 6.155912 6.038090 6.619305 2.636987 21 H 2.413565 3.832711 4.023823 4.699652 2.069868 22 H 2.756202 4.246210 3.154703 4.212543 2.072290 23 H 4.993657 5.061108 4.762044 4.128183 2.485723 24 H 4.660015 4.514922 5.197723 4.415421 2.546414 25 H 4.403096 3.376242 4.433458 2.947138 4.060244 26 H 4.797997 4.120793 3.965553 2.552633 4.041855 27 H 8.120959 7.049021 7.663044 6.041037 7.012894 28 H 7.269048 6.243527 6.372255 4.761500 6.459030 29 H 6.868898 5.578394 6.485710 4.755392 6.463970 16 17 18 19 20 16 C 0.000000 17 C 1.515628 0.000000 18 H 2.150840 1.092626 0.000000 19 H 2.158547 1.091330 1.772094 0.000000 20 H 2.158597 1.091405 1.771592 1.769993 0.000000 21 H 1.094299 2.159557 2.496278 3.068283 2.504601 22 H 1.094035 2.160945 2.503100 2.501742 3.069205 23 H 3.874080 4.614583 5.652290 4.448504 4.720892 24 H 3.890260 4.706505 5.714719 4.903851 4.520770 25 H 5.145856 6.405579 7.265890 6.668142 6.498059 26 H 5.160596 6.358346 7.240699 6.357574 6.652944 27 H 8.353110 9.334146 10.342243 9.306959 9.293724 28 H 7.697571 8.794971 9.743423 8.714228 8.961198 29 H 7.657856 8.841294 9.759912 8.969188 8.887857 21 22 23 24 25 21 H 0.000000 22 H 1.780456 0.000000 23 H 4.482971 4.182488 0.000000 24 H 4.100220 4.511623 1.749443 0.000000 25 H 5.159974 5.365214 3.071307 2.532936 0.000000 26 H 5.498093 5.125163 2.519132 3.073021 1.748243 27 H 8.595458 8.599259 4.877950 4.839048 3.754878 28 H 8.016719 7.727990 4.390895 4.785517 3.262967 29 H 7.743170 7.827544 4.764132 4.504330 2.593050 26 27 28 29 26 H 0.000000 27 H 3.768591 0.000000 28 H 2.623915 1.780212 0.000000 29 H 3.002175 1.786355 1.758473 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 -4.451540 0.272269 0.116918 2 6 0 -3.208023 -0.583416 -0.025616 3 8 0 -3.279671 -1.782798 -0.172844 4 6 0 -1.878301 0.151188 0.029917 5 6 0 -0.667788 -0.768854 -0.016311 6 6 0 0.666297 -0.032464 -0.006985 7 8 0 0.804474 0.833401 1.120633 8 6 0 0.837182 2.190648 0.690532 9 6 0 1.263466 2.086864 -0.768730 10 8 0 0.774399 0.804253 -1.155028 11 1 0 2.351309 2.134540 -0.880945 12 1 0 0.804576 2.838743 -1.410980 13 1 0 1.547841 2.736748 1.312325 14 1 0 -0.153410 2.646650 0.793245 15 8 0 1.638845 -1.020377 0.031287 16 6 0 3.008626 -0.607074 -0.024853 17 6 0 3.869469 -1.844725 0.131017 18 1 0 4.926909 -1.573783 0.083663 19 1 0 3.679362 -2.329306 1.090206 20 1 0 3.661513 -2.562696 -0.664242 21 1 0 3.201212 -0.121959 -0.986656 22 1 0 3.208107 0.107847 0.778894 23 1 0 -0.673649 -1.448395 0.836267 24 1 0 -0.697388 -1.389693 -0.912029 25 1 0 -1.861847 0.857316 -0.808363 26 1 0 -1.872280 0.764991 0.937409 27 1 0 -5.340013 -0.334675 -0.046378 28 1 0 -4.489115 0.705960 1.120758 29 1 0 -4.433837 1.105263 -0.590887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543839 0.4240937 0.3538202 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 875.1800655728 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.25D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 -0.000005 0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.684231750 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0040 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 0.000010954 0.000039562 -0.000002590 2 6 0.000001200 -0.000009372 0.000000865 3 8 -0.000002871 -0.000010360 -0.000004725 4 6 0.000010960 -0.000005727 0.000053831 5 6 0.000007923 0.000000935 -0.000050404 6 6 -0.000033308 -0.000020980 0.000037507 7 8 0.000035560 -0.000028923 0.000043748 8 6 -0.000036621 0.000052460 -0.000030017 9 6 -0.000080795 -0.000021106 -0.000019073 10 8 0.000069177 0.000022540 0.000005057 11 1 0.000007710 -0.000003818 0.000007312 12 1 0.000008331 0.000009456 -0.000006153 13 1 -0.000000093 -0.000008903 0.000007516 14 1 0.000008347 0.000007505 -0.000000070 15 8 0.000018684 0.000009952 -0.000040009 16 6 -0.000016577 -0.000020317 0.000022676 17 6 -0.000000338 -0.000001191 -0.000007254 18 1 -0.000006245 0.000001498 0.000004176 19 1 0.000002495 -0.000009374 -0.000003325 20 1 0.000007069 0.000006742 0.000001239 21 1 -0.000002034 0.000014395 -0.000000702 22 1 -0.000006053 0.000001929 -0.000009409 23 1 0.000011351 -0.000014375 0.000005573 24 1 0.000006753 0.000009875 0.000004722 25 1 -0.000004806 0.000013835 -0.000008448 26 1 -0.000006426 -0.000003676 -0.000011545 27 1 0.000007541 -0.000003614 0.000003903 28 1 -0.000000883 -0.000020185 0.000003158 29 1 -0.000017001 -0.000008763 -0.000007558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080795 RMS 0.000021069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061633 RMS 0.000010122 Search for a local minimum. Step number 10 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -3.00D-07 DEPred=-2.47D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.39D-02 DXMaxT set to 4.33D-01 ITU= 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00134 0.00242 0.00279 0.00306 0.00513 Eigenvalues --- 0.00610 0.01327 0.01358 0.01508 0.02820 Eigenvalues --- 0.03365 0.03922 0.04579 0.04757 0.05135 Eigenvalues --- 0.05157 0.05337 0.05538 0.05612 0.05640 Eigenvalues --- 0.05672 0.06055 0.06883 0.07217 0.07749 Eigenvalues --- 0.08582 0.09007 0.09602 0.10110 0.11048 Eigenvalues --- 0.11098 0.11303 0.11798 0.12381 0.13168 Eigenvalues --- 0.13607 0.14772 0.15817 0.15997 0.16002 Eigenvalues --- 0.16006 0.16015 0.16164 0.16488 0.21820 Eigenvalues --- 0.21893 0.22332 0.22672 0.24492 0.24979 Eigenvalues --- 0.25161 0.26855 0.28201 0.28937 0.29402 Eigenvalues --- 0.30322 0.30620 0.31068 0.31736 0.31838 Eigenvalues --- 0.31866 0.31930 0.31936 0.31952 0.32013 Eigenvalues --- 0.32058 0.32095 0.32108 0.32139 0.32184 Eigenvalues --- 0.32199 0.32210 0.32305 0.34258 0.37133 Eigenvalues --- 0.39790 0.41176 0.43336 0.43559 0.48243 Eigenvalues --- 0.99856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.48218475D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.30519 -1.56663 0.16209 0.13409 -0.03438 RFO-DIIS coefs: -0.00035 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00163376 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86519 0.00000 0.00004 -0.00002 0.00002 2.86522 R2 2.05662 0.00001 -0.00006 0.00006 0.00000 2.05662 R3 2.06767 0.00002 0.00004 0.00004 0.00008 2.06775 R4 2.06593 0.00001 -0.00007 0.00003 -0.00004 2.06589 R5 2.28753 -0.00000 -0.00002 0.00001 -0.00001 2.28751 R6 2.87269 0.00000 0.00010 -0.00008 0.00002 2.87270 R7 2.87459 -0.00003 -0.00003 -0.00010 -0.00014 2.87445 R8 2.07147 0.00002 -0.00003 0.00004 0.00001 2.07149 R9 2.07038 0.00001 0.00008 -0.00001 0.00007 2.07045 R10 2.87967 0.00003 0.00008 -0.00001 0.00007 2.87974 R11 2.06032 0.00002 -0.00008 0.00011 0.00003 2.06035 R12 2.06026 0.00001 0.00000 0.00003 0.00003 2.06029 R13 2.69929 -0.00001 -0.00015 -0.00002 -0.00017 2.69913 R14 2.69230 0.00001 -0.00041 0.00023 -0.00018 2.69212 R15 2.62072 -0.00003 0.00024 -0.00014 0.00011 2.62083 R16 2.69124 0.00005 0.00014 0.00002 0.00016 2.69140 R17 2.87954 -0.00002 0.00013 -0.00010 0.00002 2.87957 R18 2.06135 0.00001 -0.00007 0.00006 -0.00001 2.06134 R19 2.06988 0.00000 -0.00001 0.00000 -0.00001 2.06988 R20 2.69477 0.00006 0.00015 0.00002 0.00017 2.69494 R21 2.06860 0.00000 -0.00003 0.00000 -0.00002 2.06857 R22 2.06005 0.00001 -0.00009 0.00009 -0.00000 2.06005 R23 2.70586 0.00002 -0.00020 0.00010 -0.00010 2.70576 R24 2.86412 -0.00000 0.00004 -0.00003 0.00001 2.86413 R25 2.06793 0.00001 0.00009 -0.00002 0.00007 2.06800 R26 2.06743 0.00001 -0.00000 0.00003 0.00002 2.06745 R27 2.06476 0.00001 -0.00003 0.00003 0.00001 2.06477 R28 2.06232 0.00001 -0.00004 0.00005 0.00001 2.06233 R29 2.06246 0.00001 -0.00003 0.00005 0.00002 2.06248 A1 1.91847 -0.00001 -0.00005 0.00000 -0.00005 1.91841 A2 1.91570 -0.00002 -0.00045 -0.00005 -0.00051 1.91520 A3 1.93464 0.00001 0.00036 0.00008 0.00045 1.93509 A4 1.90781 0.00000 -0.00014 -0.00009 -0.00023 1.90759 A5 1.91878 0.00001 0.00039 -0.00003 0.00036 1.91915 A6 1.86767 -0.00000 -0.00011 0.00008 -0.00004 1.86764 A7 2.12007 -0.00000 -0.00004 0.00000 -0.00004 2.12003 A8 2.02779 0.00000 0.00008 -0.00005 0.00003 2.02782 A9 2.13532 0.00000 -0.00004 0.00005 0.00001 2.13533 A10 1.98526 0.00000 0.00006 -0.00003 0.00003 1.98529 A11 1.87181 -0.00001 0.00011 -0.00003 0.00007 1.87188 A12 1.88157 -0.00000 -0.00022 0.00005 -0.00017 1.88140 A13 1.93310 0.00000 0.00014 -0.00001 0.00012 1.93322 A14 1.93869 0.00000 0.00010 -0.00006 0.00004 1.93873 A15 1.84674 -0.00000 -0.00021 0.00009 -0.00011 1.84663 A16 1.98692 -0.00000 0.00003 -0.00009 -0.00006 1.98686 A17 1.92723 -0.00000 0.00009 -0.00002 0.00007 1.92729 A18 1.92600 0.00000 0.00004 -0.00004 0.00000 1.92600 A19 1.87666 0.00000 -0.00002 0.00012 0.00010 1.87675 A20 1.87966 -0.00000 -0.00008 -0.00001 -0.00008 1.87958 A21 1.86230 -0.00000 -0.00006 0.00004 -0.00002 1.86228 A22 1.96324 0.00000 0.00023 -0.00020 0.00002 1.96326 A23 1.92335 -0.00001 -0.00010 0.00010 -0.00000 1.92335 A24 1.84406 0.00000 0.00008 -0.00016 -0.00008 1.84397 A25 1.84708 0.00001 -0.00000 0.00010 0.00009 1.84718 A26 1.92004 -0.00001 0.00003 -0.00007 -0.00005 1.91999 A27 1.96859 0.00000 -0.00023 0.00025 0.00002 1.96861 A28 1.91932 -0.00001 0.00018 -0.00022 -0.00004 1.91928 A29 1.80363 0.00001 -0.00015 0.00017 0.00003 1.80365 A30 1.89645 -0.00001 -0.00008 -0.00010 -0.00018 1.89627 A31 1.92588 -0.00000 0.00001 -0.00002 -0.00001 1.92586 A32 1.97983 0.00000 0.00020 -0.00012 0.00008 1.97991 A33 1.95105 -0.00000 -0.00003 0.00003 -0.00001 1.95104 A34 1.90426 0.00001 0.00004 0.00004 0.00009 1.90435 A35 1.79747 -0.00001 -0.00002 -0.00009 -0.00011 1.79736 A36 1.95327 0.00000 0.00011 -0.00004 0.00007 1.95334 A37 1.98173 0.00000 0.00000 0.00002 0.00002 1.98175 A38 1.93075 -0.00000 -0.00002 0.00000 -0.00001 1.93074 A39 1.89272 -0.00000 -0.00020 0.00008 -0.00012 1.89260 A40 1.90487 0.00000 0.00010 0.00003 0.00012 1.90500 A41 1.91343 -0.00000 0.00013 -0.00011 0.00003 1.91346 A42 2.05349 -0.00001 -0.00005 0.00002 -0.00003 2.05346 A43 1.87928 -0.00001 0.00008 -0.00007 0.00000 1.87928 A44 1.90792 0.00000 0.00010 -0.00006 0.00003 1.90796 A45 1.91160 -0.00000 0.00008 -0.00001 0.00006 1.91166 A46 1.93097 0.00000 -0.00001 -0.00001 -0.00002 1.93095 A47 1.93318 0.00001 0.00005 -0.00001 0.00004 1.93322 A48 1.90068 -0.00000 -0.00028 0.00016 -0.00012 1.90056 A49 1.92062 -0.00000 -0.00005 0.00003 -0.00002 1.92061 A50 1.93268 -0.00000 -0.00005 0.00001 -0.00004 1.93265 A51 1.93267 -0.00000 -0.00006 0.00002 -0.00004 1.93263 A52 1.89314 0.00000 0.00011 -0.00005 0.00007 1.89320 A53 1.89226 0.00000 0.00004 -0.00002 0.00002 1.89227 A54 1.89140 0.00000 0.00002 -0.00000 0.00002 1.89141 D1 -0.11023 0.00000 -0.00420 -0.00058 -0.00478 -0.11501 D2 3.03325 0.00000 -0.00355 -0.00084 -0.00439 3.02887 D3 1.98870 -0.00001 -0.00469 -0.00072 -0.00541 1.98329 D4 -1.15100 -0.00001 -0.00405 -0.00097 -0.00502 -1.15602 D5 -2.23505 -0.00001 -0.00489 -0.00060 -0.00550 -2.24055 D6 0.90843 -0.00002 -0.00425 -0.00086 -0.00511 0.90333 D7 3.06780 -0.00000 0.00105 -0.00096 0.00009 3.06790 D8 -1.07174 0.00000 0.00134 -0.00102 0.00032 -1.07142 D9 0.90986 -0.00001 0.00104 -0.00090 0.00014 0.91000 D10 -0.07188 -0.00000 0.00170 -0.00122 0.00048 -0.07140 D11 2.07176 0.00000 0.00199 -0.00127 0.00071 2.07247 D12 -2.22983 -0.00001 0.00169 -0.00116 0.00053 -2.22929 D13 3.10839 -0.00001 -0.00012 -0.00018 -0.00030 3.10810 D14 -1.06202 -0.00000 -0.00007 -0.00009 -0.00016 -1.06218 D15 0.99263 -0.00000 -0.00007 -0.00008 -0.00014 0.99248 D16 0.99874 -0.00000 -0.00040 -0.00010 -0.00050 0.99824 D17 3.11151 0.00000 -0.00035 -0.00002 -0.00037 3.11115 D18 -1.11702 0.00000 -0.00034 -0.00001 -0.00035 -1.11737 D19 -1.04820 -0.00000 -0.00029 -0.00017 -0.00047 -1.04867 D20 1.06457 0.00000 -0.00024 -0.00009 -0.00033 1.06424 D21 3.11922 0.00000 -0.00024 -0.00008 -0.00031 3.11890 D22 0.98359 0.00000 -0.00003 -0.00042 -0.00044 0.98315 D23 -1.07295 -0.00000 -0.00010 -0.00047 -0.00057 -1.07353 D24 3.07871 -0.00000 0.00018 -0.00073 -0.00054 3.07816 D25 -1.15717 0.00000 -0.00014 -0.00042 -0.00056 -1.15772 D26 3.06947 -0.00000 -0.00021 -0.00048 -0.00069 3.06879 D27 0.93795 -0.00000 0.00007 -0.00073 -0.00066 0.93729 D28 3.12497 0.00000 -0.00002 -0.00053 -0.00054 3.12443 D29 1.06842 -0.00000 -0.00009 -0.00058 -0.00067 1.06775 D30 -1.06310 -0.00000 0.00019 -0.00084 -0.00064 -1.06374 D31 -1.98334 0.00000 -0.00022 0.00001 -0.00021 -1.98355 D32 0.11777 -0.00000 -0.00022 0.00007 -0.00014 0.11762 D33 2.24927 0.00000 -0.00047 0.00039 -0.00009 2.24918 D34 2.34903 0.00000 0.00027 -0.00006 0.00021 2.34924 D35 0.22211 0.00000 0.00006 0.00007 0.00013 0.22224 D36 -1.87801 0.00000 0.00016 -0.00004 0.00012 -1.87789 D37 3.08419 -0.00000 0.00033 0.00006 0.00039 3.08458 D38 -1.07575 0.00000 0.00067 -0.00033 0.00034 -1.07541 D39 0.98198 0.00001 0.00054 -0.00010 0.00044 0.98242 D40 -0.38077 -0.00001 0.00031 -0.00023 0.00008 -0.38069 D41 -2.48850 -0.00001 0.00020 -0.00013 0.00006 -2.48844 D42 1.70758 -0.00001 0.00019 -0.00011 0.00008 1.70766 D43 0.49324 0.00000 -0.00034 0.00029 -0.00004 0.49320 D44 -1.58096 0.00001 -0.00037 0.00037 0.00000 -1.58096 D45 2.53605 -0.00000 -0.00059 0.00035 -0.00024 2.53581 D46 2.54334 -0.00000 -0.00043 0.00023 -0.00021 2.54313 D47 0.46913 0.00000 -0.00046 0.00030 -0.00016 0.46897 D48 -1.69704 -0.00001 -0.00068 0.00028 -0.00040 -1.69744 D49 -1.57773 0.00000 -0.00025 0.00021 -0.00004 -1.57777 D50 2.63125 0.00001 -0.00028 0.00028 0.00001 2.63126 D51 0.46508 -0.00000 -0.00050 0.00026 -0.00024 0.46485 D52 -0.44495 -0.00000 0.00011 -0.00017 -0.00006 -0.44501 D53 1.64489 -0.00001 0.00022 -0.00027 -0.00004 1.64484 D54 -2.54985 -0.00000 0.00021 -0.00018 0.00003 -2.54982 D55 3.07254 -0.00000 -0.00074 -0.00012 -0.00086 3.07168 D56 -1.11203 -0.00000 -0.00065 -0.00021 -0.00086 -1.11289 D57 0.96914 -0.00001 -0.00089 -0.00006 -0.00095 0.96819 D58 3.13178 -0.00000 -0.00010 -0.00004 -0.00015 3.13163 D59 -1.05854 -0.00000 -0.00002 -0.00007 -0.00010 -1.05864 D60 1.04001 -0.00000 -0.00008 -0.00005 -0.00013 1.03988 D61 1.04778 0.00000 -0.00026 0.00008 -0.00018 1.04760 D62 3.14064 0.00000 -0.00019 0.00005 -0.00013 3.14051 D63 -1.04399 0.00000 -0.00024 0.00008 -0.00016 -1.04415 D64 -1.06165 -0.00000 0.00007 -0.00011 -0.00004 -1.06169 D65 1.03121 -0.00000 0.00014 -0.00014 0.00001 1.03122 D66 3.12977 -0.00000 0.00009 -0.00012 -0.00003 3.12974 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009424 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in Energy=-1.034218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111265 0.007224 0.064339 2 6 0 0.051541 -0.036308 1.578743 3 8 0 1.058308 -0.058710 2.250477 4 6 0 -1.337977 -0.053050 2.195084 5 6 0 -1.334824 -0.199174 3.709141 6 6 0 -2.724569 -0.169778 4.333629 7 8 0 -3.589580 -1.167184 3.788631 8 6 0 -4.649502 -0.549214 3.065377 9 6 0 -4.701310 0.856899 3.650297 10 8 0 -3.356383 1.079374 4.069155 11 1 0 -5.385884 0.920147 4.502118 12 1 0 -4.966388 1.622482 2.920911 13 1 0 -5.563642 -1.121347 3.229350 14 1 0 -4.422218 -0.535709 1.993971 15 8 0 -2.531153 -0.397981 5.687865 16 6 0 -3.680680 -0.352469 6.540296 17 6 0 -3.231972 -0.728177 7.938385 18 1 0 -4.080907 -0.695845 8.625481 19 1 0 -2.814133 -1.736261 7.952198 20 1 0 -2.469922 -0.035007 8.298918 21 1 0 -4.100354 0.658129 6.528478 22 1 0 -4.435901 -1.054007 6.173656 23 1 0 -0.864002 -1.138642 3.999763 24 1 0 -0.749380 0.599132 4.165900 25 1 0 -1.837791 0.875346 1.895276 26 1 0 -1.904336 -0.862996 1.722174 27 1 0 1.141887 0.131045 -0.262643 28 1 0 -0.289586 -0.923632 -0.348106 29 1 0 -0.504626 0.821502 -0.326509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516207 0.000000 3 O 2.383367 1.210500 0.000000 4 C 2.577598 1.520170 2.396932 0.000000 5 C 3.926621 2.546984 2.806156 1.521095 0.000000 6 C 5.128365 3.913310 4.319956 2.551399 1.523891 7 O 5.380134 4.406840 5.019711 2.974962 2.455054 8 C 5.655153 4.957112 5.786515 3.459738 3.394710 9 C 6.061511 5.261059 5.997586 3.775932 3.528737 10 O 5.404872 4.365873 4.908393 2.978001 2.418884 11 H 7.123619 6.247120 6.896061 4.759734 4.277006 12 H 6.045794 5.452762 6.290696 4.061970 4.138599 13 H 6.595114 5.952486 6.777729 4.479644 4.354711 14 H 4.956886 4.520656 5.507222 3.128250 3.547826 15 O 6.226605 4.866826 4.981463 3.707043 2.320793 16 C 7.513072 6.216626 6.398973 4.945582 3.679943 17 C 8.585956 7.190631 7.155905 6.085106 4.665353 18 H 9.558335 8.195647 8.213291 7.020460 5.653146 19 H 8.591625 7.191860 7.093631 6.177103 4.749161 20 H 8.629751 7.177641 7.002329 6.207932 4.730905 21 H 7.742512 6.497718 6.739951 5.187948 4.041260 22 H 7.689388 6.502774 6.824096 5.140825 4.052315 23 H 4.213279 2.813307 2.814521 2.158710 1.090291 24 H 4.232478 2.781841 2.714653 2.157754 1.090259 25 H 2.811545 2.121528 3.063661 1.096184 2.167412 26 H 2.751063 2.128248 3.115003 1.095636 2.170954 27 H 1.088315 2.146524 2.521659 3.496289 4.692356 28 H 1.094206 2.148595 3.052465 2.885282 4.251895 29 H 1.093221 2.162208 3.139808 2.796023 4.244699 6 7 8 9 10 6 C 0.000000 7 O 1.428316 0.000000 8 C 2.336194 1.424226 0.000000 9 C 2.329917 2.313438 1.523801 0.000000 10 O 1.424611 2.275982 2.309118 1.426101 0.000000 11 H 2.880785 2.844771 2.183003 1.094642 2.081269 12 H 3.199019 3.229671 2.199443 1.090131 2.050743 13 H 3.191434 2.052271 1.090814 2.198698 3.228070 14 H 2.913747 2.076741 1.095332 2.181896 2.837408 15 O 1.386882 2.306303 3.374570 3.230479 2.341753 16 C 2.411826 2.871188 3.612810 3.294898 2.874349 17 C 3.682870 4.188206 5.078152 4.801991 4.272430 18 H 4.531709 4.884535 5.591025 5.248654 4.943323 19 H 3.944101 4.273226 5.353381 5.365843 4.826993 20 H 3.975742 4.783111 5.692533 5.232998 4.463021 21 H 2.719480 3.331579 3.708410 2.946962 2.603691 22 H 2.663872 2.533261 3.156238 3.176373 3.185216 23 H 2.124117 2.733892 3.943414 4.339268 3.337121 24 H 2.126200 3.365848 4.211983 3.993750 2.652632 25 H 2.797181 3.290210 3.362176 3.358598 2.659605 26 H 2.823656 2.683807 3.072229 3.807724 3.374842 27 H 6.013792 6.362782 6.714064 7.069718 6.316505 28 H 5.330674 5.297345 5.549858 6.214566 5.738421 29 H 5.256203 5.514180 5.528449 5.781729 5.246034 11 12 13 14 15 11 H 0.000000 12 H 1.780299 0.000000 13 H 2.412309 2.824968 0.000000 14 H 3.055973 2.411043 1.781006 0.000000 15 O 3.360498 4.203413 3.970333 4.152102 0.000000 16 C 2.946429 4.318961 3.885755 4.610047 1.431825 17 C 4.377697 5.805931 5.269372 6.065459 2.380129 18 H 4.616981 6.220999 5.612289 6.642218 3.334673 19 H 5.057021 6.420842 5.499383 6.287109 2.645425 20 H 4.881685 6.156507 6.037529 6.619254 2.636873 21 H 2.413996 3.833344 4.023927 4.700064 2.069876 22 H 2.755683 4.245628 3.153612 4.211720 2.072300 23 H 4.993835 5.061354 4.762400 4.128878 2.485490 24 H 4.659749 4.514466 5.197527 4.415301 2.546630 25 H 4.403021 3.376131 4.432663 2.946198 4.060276 26 H 4.798839 4.121982 3.965960 2.553570 4.041763 27 H 8.120186 7.047725 7.663329 6.041203 7.012819 28 H 7.272994 6.248332 6.375966 4.765968 6.460176 29 H 6.866734 5.576256 6.481699 4.751228 6.462712 16 17 18 19 20 16 C 0.000000 17 C 1.515634 0.000000 18 H 2.150833 1.092629 0.000000 19 H 2.158530 1.091336 1.772144 0.000000 20 H 2.158580 1.091416 1.771615 1.770017 0.000000 21 H 1.094337 2.159576 2.496206 3.068297 2.504636 22 H 1.094048 2.160991 2.503148 2.501763 3.069231 23 H 3.873765 4.613947 5.651709 4.447685 4.720140 24 H 3.890478 4.707085 5.715233 4.904418 4.521530 25 H 5.145870 6.405793 7.266076 6.667836 6.498843 26 H 5.160459 6.357835 7.240238 6.356377 6.652745 27 H 8.352899 9.334118 10.342150 9.307015 9.293711 28 H 7.699080 8.795554 9.744294 8.713710 8.961838 29 H 7.656274 8.840157 9.758598 8.967327 8.887856 21 22 23 24 25 21 H 0.000000 22 H 1.780421 0.000000 23 H 4.482940 4.182277 0.000000 24 H 4.100521 4.511584 1.749456 0.000000 25 H 5.160710 5.364430 3.071364 2.533114 0.000000 26 H 5.498806 5.124548 2.519065 3.073034 1.748206 27 H 8.595244 8.598954 4.878914 4.838180 3.753542 28 H 8.019434 7.729314 4.390917 4.786071 3.265888 29 H 7.742531 7.824614 4.763186 4.504563 2.591632 26 27 28 29 26 H 0.000000 27 H 3.769229 0.000000 28 H 2.626243 1.780102 0.000000 29 H 2.998970 1.786565 1.758466 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 -4.451516 0.272357 0.117593 2 6 0 -3.208043 -0.583283 -0.025718 3 8 0 -3.279798 -1.782578 -0.173541 4 6 0 -1.878248 0.151166 0.030354 5 6 0 -0.667844 -0.768849 -0.016828 6 6 0 0.666258 -0.032422 -0.007369 7 8 0 0.804507 0.833072 1.120413 8 6 0 0.837452 2.190492 0.690592 9 6 0 1.263678 2.086999 -0.768720 10 8 0 0.774337 0.804443 -1.155189 11 1 0 2.351505 2.134504 -0.881035 12 1 0 0.804727 2.838963 -1.410827 13 1 0 1.548249 2.736157 1.312599 14 1 0 -0.153057 2.646635 0.793439 15 8 0 1.638780 -1.020447 0.030696 16 6 0 3.008537 -0.607165 -0.024879 17 6 0 3.869317 -1.844758 0.131861 18 1 0 4.926773 -1.573819 0.084807 19 1 0 3.678764 -2.328929 1.091174 20 1 0 3.661651 -2.563039 -0.663209 21 1 0 3.201657 -0.122360 -0.986774 22 1 0 3.207642 0.108117 0.778657 23 1 0 -0.673508 -1.449097 0.835207 24 1 0 -0.697639 -1.388982 -0.913049 25 1 0 -1.861845 0.858254 -0.807128 26 1 0 -1.872239 0.764061 0.938507 27 1 0 -5.339838 -0.333483 -0.050554 28 1 0 -4.491187 0.700855 1.123626 29 1 0 -4.431802 1.109020 -0.585783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3544040 0.4240925 0.3538257 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 875.1830750896 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.25D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000078 0.000005 0.000019 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.684231961 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0040 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 -0.000008848 0.000015318 0.000005917 2 6 -0.000013468 0.000000870 0.000000100 3 8 0.000005704 -0.000003705 0.000000736 4 6 0.000011724 -0.000019091 -0.000003809 5 6 0.000000812 0.000012315 -0.000015989 6 6 0.000026605 -0.000049537 0.000071428 7 8 -0.000013649 -0.000016774 0.000000629 8 6 -0.000018412 0.000026262 -0.000004167 9 6 -0.000017318 -0.000033039 -0.000015734 10 8 0.000018158 0.000050399 -0.000007564 11 1 0.000005067 -0.000001329 0.000005842 12 1 -0.000001931 0.000005087 -0.000000956 13 1 -0.000009475 0.000000363 -0.000002835 14 1 0.000007628 0.000003627 0.000002292 15 8 0.000022230 0.000008211 -0.000057422 16 6 -0.000046184 0.000005550 0.000034139 17 6 -0.000001944 0.000002689 -0.000013222 18 1 -0.000001568 -0.000001995 0.000006179 19 1 -0.000000051 -0.000005724 0.000001726 20 1 0.000002327 0.000000957 0.000001718 21 1 0.000008494 0.000002409 -0.000000329 22 1 0.000005988 -0.000002397 -0.000002417 23 1 -0.000000576 -0.000006051 0.000000476 24 1 0.000006456 0.000002735 0.000000395 25 1 0.000007498 0.000015078 0.000001335 26 1 -0.000004456 0.000005071 -0.000000522 27 1 0.000004172 -0.000001313 -0.000005235 28 1 0.000008392 -0.000012492 0.000002474 29 1 -0.000003376 -0.000003496 -0.000005189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071428 RMS 0.000016763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043036 RMS 0.000008056 Search for a local minimum. Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -2.11D-07 DEPred=-1.03D-07 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.28D-02 DXMaxT set to 4.33D-01 ITU= 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00070 0.00238 0.00264 0.00306 0.00453 Eigenvalues --- 0.00607 0.01356 0.01403 0.01504 0.02821 Eigenvalues --- 0.03352 0.03917 0.04668 0.04807 0.05148 Eigenvalues --- 0.05175 0.05338 0.05539 0.05612 0.05664 Eigenvalues --- 0.05725 0.06039 0.06789 0.07274 0.07783 Eigenvalues --- 0.08603 0.09228 0.09677 0.10285 0.11064 Eigenvalues --- 0.11111 0.11325 0.11838 0.12462 0.13245 Eigenvalues --- 0.13602 0.14798 0.15870 0.15997 0.16002 Eigenvalues --- 0.16009 0.16059 0.16102 0.16416 0.21730 Eigenvalues --- 0.21905 0.22365 0.23218 0.24407 0.24971 Eigenvalues --- 0.25073 0.26830 0.28347 0.28876 0.29481 Eigenvalues --- 0.30532 0.30636 0.31031 0.31773 0.31866 Eigenvalues --- 0.31909 0.31935 0.31938 0.32012 0.32030 Eigenvalues --- 0.32079 0.32097 0.32109 0.32143 0.32187 Eigenvalues --- 0.32201 0.32262 0.32328 0.34681 0.38885 Eigenvalues --- 0.39656 0.40514 0.43292 0.43932 0.45046 Eigenvalues --- 0.99960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.24965515D-07. 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. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.73119 0.22471 -1.37378 0.41789 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00198057 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86522 0.00000 0.00004 -0.00001 0.00003 2.86524 R2 2.05662 0.00001 -0.00006 0.00006 0.00000 2.05662 R3 2.06775 0.00001 0.00008 0.00000 0.00008 2.06783 R4 2.06589 0.00000 -0.00007 0.00001 -0.00006 2.06583 R5 2.28751 0.00001 -0.00002 0.00001 -0.00001 2.28750 R6 2.87270 -0.00001 0.00008 -0.00007 0.00001 2.87272 R7 2.87445 0.00000 -0.00019 0.00008 -0.00010 2.87435 R8 2.07149 0.00001 0.00002 -0.00000 0.00002 2.07150 R9 2.07045 -0.00000 0.00010 -0.00005 0.00006 2.07051 R10 2.87974 0.00002 0.00010 -0.00001 0.00009 2.87983 R11 2.06035 0.00000 -0.00004 0.00005 0.00001 2.06036 R12 2.06029 0.00001 0.00003 -0.00000 0.00002 2.06032 R13 2.69913 0.00002 -0.00015 0.00003 -0.00012 2.69900 R14 2.69212 0.00003 -0.00038 0.00023 -0.00014 2.69198 R15 2.62083 -0.00003 0.00010 -0.00001 0.00010 2.62092 R16 2.69140 0.00002 0.00028 -0.00011 0.00017 2.69156 R17 2.87957 -0.00002 0.00004 -0.00006 -0.00002 2.87954 R18 2.06134 0.00001 -0.00007 0.00006 -0.00001 2.06133 R19 2.06988 -0.00000 -0.00001 -0.00001 -0.00002 2.06986 R20 2.69494 0.00003 0.00033 -0.00014 0.00020 2.69514 R21 2.06857 0.00000 -0.00004 0.00001 -0.00003 2.06854 R22 2.06005 0.00000 -0.00008 0.00007 -0.00001 2.06004 R23 2.70576 0.00004 -0.00010 0.00005 -0.00005 2.70571 R24 2.86413 -0.00000 0.00000 0.00001 0.00001 2.86414 R25 2.06800 -0.00000 0.00010 -0.00005 0.00006 2.06805 R26 2.06745 -0.00000 -0.00000 0.00001 0.00001 2.06746 R27 2.06477 0.00001 -0.00002 0.00003 0.00000 2.06477 R28 2.06233 0.00000 -0.00003 0.00003 0.00000 2.06233 R29 2.06248 0.00000 -0.00001 0.00002 0.00001 2.06249 A1 1.91841 0.00000 -0.00010 0.00007 -0.00003 1.91838 A2 1.91520 -0.00001 -0.00064 0.00003 -0.00061 1.91459 A3 1.93509 0.00001 0.00051 0.00004 0.00055 1.93564 A4 1.90759 -0.00000 -0.00017 -0.00014 -0.00031 1.90727 A5 1.91915 -0.00000 0.00054 -0.00015 0.00040 1.91955 A6 1.86764 0.00000 -0.00015 0.00014 -0.00001 1.86762 A7 2.12003 -0.00000 -0.00006 0.00001 -0.00005 2.11998 A8 2.02782 0.00000 0.00008 -0.00004 0.00004 2.02786 A9 2.13533 0.00000 -0.00002 0.00003 0.00001 2.13534 A10 1.98529 0.00001 0.00009 -0.00003 0.00006 1.98535 A11 1.87188 -0.00001 0.00004 -0.00006 -0.00002 1.87185 A12 1.88140 0.00000 -0.00021 0.00010 -0.00011 1.88129 A13 1.93322 -0.00000 0.00017 -0.00007 0.00009 1.93331 A14 1.93873 -0.00000 0.00015 -0.00009 0.00006 1.93880 A15 1.84663 0.00000 -0.00028 0.00017 -0.00010 1.84652 A16 1.98686 0.00001 -0.00009 0.00008 -0.00001 1.98684 A17 1.92729 -0.00000 0.00017 -0.00009 0.00008 1.92737 A18 1.92600 -0.00001 0.00006 -0.00008 -0.00003 1.92597 A19 1.87675 -0.00000 0.00001 0.00003 0.00005 1.87680 A20 1.87958 0.00000 -0.00011 0.00005 -0.00006 1.87952 A21 1.86228 0.00000 -0.00004 0.00002 -0.00002 1.86225 A22 1.96326 0.00001 0.00014 -0.00004 0.00009 1.96336 A23 1.92335 -0.00001 -0.00026 0.00017 -0.00010 1.92325 A24 1.84397 0.00001 0.00015 -0.00018 -0.00003 1.84394 A25 1.84718 -0.00000 -0.00006 0.00013 0.00007 1.84725 A26 1.91999 -0.00000 0.00018 -0.00021 -0.00003 1.91997 A27 1.96861 0.00000 -0.00014 0.00013 -0.00001 1.96860 A28 1.91928 0.00000 0.00019 -0.00023 -0.00004 1.91925 A29 1.80365 0.00000 -0.00018 0.00015 -0.00003 1.80362 A30 1.89627 0.00000 -0.00024 0.00009 -0.00015 1.89612 A31 1.92586 -0.00000 0.00008 -0.00012 -0.00004 1.92582 A32 1.97991 -0.00000 0.00017 -0.00003 0.00013 1.98004 A33 1.95104 -0.00000 0.00002 -0.00004 -0.00002 1.95103 A34 1.90435 0.00000 0.00013 -0.00003 0.00010 1.90444 A35 1.79736 0.00002 -0.00010 0.00001 -0.00009 1.79727 A36 1.95334 -0.00000 0.00019 -0.00012 0.00007 1.95341 A37 1.98175 -0.00000 -0.00005 0.00010 0.00005 1.98180 A38 1.93074 -0.00000 0.00001 -0.00005 -0.00003 1.93071 A39 1.89260 -0.00001 -0.00029 0.00014 -0.00015 1.89245 A40 1.90500 0.00000 0.00020 -0.00008 0.00012 1.90512 A41 1.91346 -0.00001 0.00012 -0.00015 -0.00003 1.91343 A42 2.05346 0.00001 -0.00005 0.00007 0.00002 2.05348 A43 1.87928 -0.00000 0.00000 0.00002 0.00002 1.87929 A44 1.90796 -0.00000 0.00003 -0.00001 0.00002 1.90798 A45 1.91166 -0.00000 0.00003 0.00000 0.00004 1.91170 A46 1.93095 0.00000 0.00003 -0.00004 -0.00001 1.93094 A47 1.93322 0.00000 0.00017 -0.00014 0.00003 1.93325 A48 1.90056 0.00000 -0.00026 0.00017 -0.00009 1.90046 A49 1.92061 0.00001 -0.00006 0.00006 0.00000 1.92061 A50 1.93265 0.00000 -0.00008 0.00005 -0.00003 1.93262 A51 1.93263 -0.00000 -0.00008 0.00003 -0.00005 1.93259 A52 1.89320 -0.00000 0.00013 -0.00008 0.00005 1.89326 A53 1.89227 -0.00000 0.00005 -0.00004 0.00001 1.89229 A54 1.89141 -0.00000 0.00004 -0.00003 0.00001 1.89142 D1 -0.11501 -0.00000 -0.00569 -0.00029 -0.00597 -0.12098 D2 3.02887 -0.00000 -0.00529 -0.00028 -0.00557 3.02330 D3 1.98329 -0.00001 -0.00636 -0.00040 -0.00676 1.97653 D4 -1.15602 -0.00001 -0.00597 -0.00039 -0.00635 -1.16238 D5 -2.24055 -0.00001 -0.00664 -0.00018 -0.00682 -2.24736 D6 0.90333 -0.00001 -0.00625 -0.00017 -0.00641 0.89691 D7 3.06790 -0.00000 0.00061 -0.00128 -0.00067 3.06723 D8 -1.07142 -0.00001 0.00091 -0.00144 -0.00053 -1.07195 D9 0.91000 -0.00001 0.00051 -0.00122 -0.00071 0.90929 D10 -0.07140 -0.00000 0.00101 -0.00127 -0.00026 -0.07166 D11 2.07247 -0.00001 0.00131 -0.00143 -0.00012 2.07235 D12 -2.22929 -0.00001 0.00091 -0.00121 -0.00030 -2.22959 D13 3.10810 -0.00000 -0.00054 0.00021 -0.00033 3.10777 D14 -1.06218 -0.00000 -0.00045 0.00024 -0.00022 -1.06240 D15 0.99248 -0.00001 -0.00037 0.00015 -0.00022 0.99227 D16 0.99824 0.00000 -0.00077 0.00036 -0.00041 0.99783 D17 3.11115 0.00000 -0.00069 0.00039 -0.00030 3.11085 D18 -1.11737 0.00000 -0.00060 0.00031 -0.00030 -1.11767 D19 -1.04867 0.00000 -0.00063 0.00025 -0.00038 -1.04905 D20 1.06424 0.00000 -0.00055 0.00028 -0.00027 1.06397 D21 3.11890 0.00000 -0.00046 0.00019 -0.00027 3.11864 D22 0.98315 -0.00000 -0.00081 0.00083 0.00001 0.98316 D23 -1.07353 0.00000 -0.00065 0.00057 -0.00007 -1.07360 D24 3.07816 0.00001 -0.00042 0.00043 0.00002 3.07818 D25 -1.15772 -0.00000 -0.00098 0.00087 -0.00011 -1.15784 D26 3.06879 0.00000 -0.00082 0.00062 -0.00020 3.06858 D27 0.93729 0.00000 -0.00059 0.00048 -0.00011 0.93718 D28 3.12443 -0.00000 -0.00088 0.00081 -0.00008 3.12435 D29 1.06775 0.00000 -0.00072 0.00055 -0.00017 1.06759 D30 -1.06374 0.00000 -0.00049 0.00041 -0.00008 -1.06382 D31 -1.98355 0.00001 0.00004 -0.00007 -0.00002 -1.98358 D32 0.11762 -0.00000 -0.00024 0.00020 -0.00004 0.11758 D33 2.24918 -0.00000 -0.00035 0.00032 -0.00002 2.24916 D34 2.34924 -0.00000 0.00024 0.00001 0.00026 2.34950 D35 0.22224 -0.00000 0.00026 -0.00011 0.00015 0.22239 D36 -1.87789 0.00000 0.00016 -0.00002 0.00014 -1.87775 D37 3.08458 -0.00001 0.00039 -0.00019 0.00019 3.08477 D38 -1.07541 0.00000 0.00074 -0.00047 0.00027 -1.07514 D39 0.98242 -0.00000 0.00069 -0.00036 0.00034 0.98276 D40 -0.38069 0.00000 0.00013 -0.00023 -0.00010 -0.38079 D41 -2.48844 -0.00000 0.00015 -0.00031 -0.00016 -2.48860 D42 1.70766 -0.00000 0.00010 -0.00025 -0.00016 1.70751 D43 0.49320 0.00000 -0.00008 0.00023 0.00015 0.49335 D44 -1.58096 0.00000 -0.00013 0.00034 0.00021 -1.58075 D45 2.53581 0.00000 -0.00050 0.00046 -0.00005 2.53576 D46 2.54313 0.00000 -0.00039 0.00041 0.00002 2.54315 D47 0.46897 0.00000 -0.00044 0.00052 0.00007 0.46904 D48 -1.69744 0.00000 -0.00082 0.00064 -0.00019 -1.69763 D49 -1.57777 0.00000 -0.00008 0.00031 0.00023 -1.57753 D50 2.63126 0.00000 -0.00013 0.00042 0.00029 2.63155 D51 0.46485 0.00000 -0.00050 0.00053 0.00003 0.46488 D52 -0.44501 -0.00000 -0.00020 0.00000 -0.00020 -0.44521 D53 1.64484 0.00000 -0.00003 -0.00016 -0.00019 1.64465 D54 -2.54982 -0.00000 0.00004 -0.00019 -0.00015 -2.54997 D55 3.07168 -0.00000 -0.00097 -0.00004 -0.00101 3.07068 D56 -1.11289 -0.00000 -0.00091 -0.00008 -0.00099 -1.11388 D57 0.96819 -0.00000 -0.00119 0.00012 -0.00107 0.96712 D58 3.13163 0.00000 -0.00014 -0.00002 -0.00016 3.13147 D59 -1.05864 0.00000 -0.00006 -0.00005 -0.00011 -1.05875 D60 1.03988 0.00000 -0.00012 -0.00003 -0.00015 1.03974 D61 1.04760 0.00000 -0.00019 0.00000 -0.00019 1.04741 D62 3.14051 0.00000 -0.00011 -0.00003 -0.00014 3.14037 D63 -1.04415 0.00000 -0.00017 -0.00001 -0.00017 -1.04432 D64 -1.06169 -0.00000 -0.00000 -0.00009 -0.00009 -1.06178 D65 1.03122 -0.00000 0.00008 -0.00012 -0.00004 1.03118 D66 3.12974 -0.00000 0.00002 -0.00010 -0.00007 3.12967 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011988 0.001800 NO RMS Displacement 0.001981 0.001200 NO Predicted change in Energy=-1.519861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111259 0.006631 0.064254 2 6 0 0.051549 -0.035914 1.578702 3 8 0 1.058352 -0.057756 2.250392 4 6 0 -1.337947 -0.052965 2.195101 5 6 0 -1.334793 -0.198985 3.709112 6 6 0 -2.724584 -0.169430 4.333611 7 8 0 -3.589729 -1.166725 3.788794 8 6 0 -4.649667 -0.548594 3.065525 9 6 0 -4.701258 0.857503 3.650473 10 8 0 -3.356109 1.079768 4.069080 11 1 0 -5.385603 0.920847 4.502447 12 1 0 -4.966207 1.623177 2.921145 13 1 0 -5.563767 -1.120762 3.229570 14 1 0 -4.422345 -0.535083 1.994136 15 8 0 -2.531139 -0.397552 5.687909 16 6 0 -3.680638 -0.352137 6.540343 17 6 0 -3.232153 -0.729122 7.938165 18 1 0 -4.081062 -0.696742 8.625295 19 1 0 -2.814908 -1.737465 7.951218 20 1 0 -2.469672 -0.036652 8.299149 21 1 0 -4.099859 0.658690 6.529289 22 1 0 -4.436245 -1.052974 6.173148 23 1 0 -0.863958 -1.138407 3.999884 24 1 0 -0.749362 0.599389 4.165799 25 1 0 -1.838040 0.875235 1.895117 26 1 0 -1.904056 -0.863102 1.722150 27 1 0 1.141173 0.136426 -0.262642 28 1 0 -0.283242 -0.927596 -0.346802 29 1 0 -0.510009 0.816086 -0.328011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516221 0.000000 3 O 2.383344 1.210494 0.000000 4 C 2.577646 1.520177 2.396942 0.000000 5 C 3.926619 2.546996 2.806235 1.521040 0.000000 6 C 5.128393 3.913345 4.320055 2.551382 1.523939 7 O 5.380174 4.407057 5.020075 2.975036 2.455119 8 C 5.655291 4.957310 5.786782 3.459881 3.394823 9 C 6.061788 5.261141 5.997586 3.776098 3.528837 10 O 5.404895 4.365646 4.908060 2.977895 2.418781 11 H 7.123822 6.247104 6.895939 4.759798 4.276969 12 H 6.046132 5.452762 6.290529 4.062125 4.138639 13 H 6.595162 5.952650 6.777996 4.479718 4.354751 14 H 4.956961 4.520784 5.507409 3.128312 3.547828 15 O 6.226646 4.866893 4.981609 3.707041 2.320842 16 C 7.513117 6.216679 6.399091 4.945587 3.679988 17 C 8.585931 7.190689 7.156112 6.085063 4.665395 18 H 9.558332 8.195709 8.213481 7.020436 5.653194 19 H 8.591189 7.191719 7.093870 6.176718 4.749013 20 H 8.629981 7.177810 7.002489 6.208097 4.731040 21 H 7.743086 6.498075 6.740134 5.188429 4.041608 22 H 7.689027 6.502588 6.824154 5.140460 4.052132 23 H 4.213234 2.813497 2.814925 2.158725 1.090297 24 H 4.232576 2.781751 2.714489 2.157695 1.090272 25 H 2.811814 2.121523 3.063622 1.096193 2.167438 26 H 2.750736 2.128194 3.115041 1.095666 2.170974 27 H 1.088316 2.146516 2.521885 3.496056 4.692307 28 H 1.094248 2.148197 3.049904 2.887673 4.252891 29 H 1.093190 2.162592 3.141897 2.794069 4.243701 6 7 8 9 10 6 C 0.000000 7 O 1.428251 0.000000 8 C 2.336184 1.424315 0.000000 9 C 2.329917 2.313467 1.523790 0.000000 10 O 1.424534 2.275933 2.309108 1.426205 0.000000 11 H 2.880666 2.844718 2.183027 1.094624 2.081324 12 H 3.198965 3.229715 2.199462 1.090126 2.050723 13 H 3.191380 2.052236 1.090810 2.198775 3.228137 14 H 2.913630 2.076780 1.095322 2.181866 2.837252 15 O 1.386932 2.306269 3.374592 3.230437 2.341721 16 C 2.411864 2.871035 3.612752 3.294881 2.874510 17 C 3.682892 4.187678 5.077851 4.802078 4.272852 18 H 4.531737 4.884060 5.590735 5.248731 4.943747 19 H 3.943852 4.272221 5.352547 5.365499 4.827079 20 H 3.975940 4.782771 5.692565 5.233515 4.463815 21 H 2.719957 3.332070 3.709109 2.947675 2.604438 22 H 2.663518 2.532721 3.155515 3.175538 3.184711 23 H 2.124198 2.734080 3.943666 4.339426 3.337050 24 H 2.126204 3.365855 4.211989 3.993704 2.652404 25 H 2.797060 3.289990 3.361903 3.358513 2.659414 26 H 2.823858 2.684157 3.072776 3.808313 3.375098 27 H 6.013582 6.363472 6.714148 7.068693 6.315003 28 H 5.333032 5.300301 5.554573 6.219618 5.742128 29 H 5.254170 5.510381 5.524057 5.778981 5.244447 11 12 13 14 15 11 H 0.000000 12 H 1.780359 0.000000 13 H 2.412493 2.825138 0.000000 14 H 3.056014 2.411062 1.781055 0.000000 15 O 3.360277 4.203318 3.970302 4.152051 0.000000 16 C 2.946254 4.318929 3.885638 4.609945 1.431801 17 C 4.377659 5.806096 5.268841 6.065121 2.380129 18 H 4.616957 6.221160 5.611779 6.641903 3.334668 19 H 5.056591 6.420564 5.498228 6.286207 2.645460 20 H 4.882049 6.157162 6.037330 6.619256 2.636779 21 H 2.414529 3.833992 4.024627 4.700713 2.069892 22 H 2.754721 4.244781 3.152865 4.211002 2.072309 23 H 4.993833 5.061470 4.762552 4.129061 2.485516 24 H 4.659550 4.514321 5.197494 4.415196 2.546653 25 H 4.402892 3.376031 4.432360 2.945749 4.060252 26 H 4.799344 4.122614 3.966383 2.554086 4.041932 27 H 8.119126 7.046065 7.663700 6.041251 7.012850 28 H 7.277778 6.254286 6.380572 4.771398 6.461558 29 H 6.864089 5.573698 6.476745 4.745988 6.461360 16 17 18 19 20 16 C 0.000000 17 C 1.515640 0.000000 18 H 2.150841 1.092631 0.000000 19 H 2.158516 1.091339 1.772182 0.000000 20 H 2.158557 1.091421 1.771628 1.770031 0.000000 21 H 1.094367 2.159599 2.496155 3.068312 2.504679 22 H 1.094052 2.161020 2.503215 2.501758 3.069235 23 H 3.873737 4.613667 5.651483 4.447260 4.719731 24 H 3.890532 4.707434 5.715530 4.904770 4.522012 25 H 5.145846 6.405931 7.266193 6.667596 6.499394 26 H 5.160650 6.357723 7.240196 6.355742 6.652808 27 H 8.352794 9.334259 10.342211 9.307500 9.293676 28 H 7.701053 8.796372 9.745525 8.713344 8.962518 29 H 7.654536 8.838971 9.757190 8.965423 8.887931 21 22 23 24 25 21 H 0.000000 22 H 1.780389 0.000000 23 H 4.483136 4.182298 0.000000 24 H 4.100663 4.511415 1.749455 0.000000 25 H 5.161228 5.363787 3.071422 2.533241 0.000000 26 H 5.499635 5.124394 2.519060 3.073047 1.748168 27 H 8.594854 8.598934 4.880049 4.837308 3.751996 28 H 8.022687 7.731294 4.390370 4.786703 3.270137 29 H 7.741728 7.821367 4.761932 4.505394 2.590263 26 27 28 29 26 H 0.000000 27 H 3.769864 0.000000 28 H 2.629023 1.779940 0.000000 29 H 2.994361 1.786789 1.758467 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 -4.451534 0.272383 0.118490 2 6 0 -3.208105 -0.583159 -0.025944 3 8 0 -3.279973 -1.782353 -0.174488 4 6 0 -1.878243 0.151157 0.030513 5 6 0 -0.667903 -0.768837 -0.016914 6 6 0 0.666244 -0.032390 -0.007519 7 8 0 0.804746 0.832956 1.120263 8 6 0 0.837705 2.190481 0.690481 9 6 0 1.263802 2.086997 -0.768857 10 8 0 0.774105 0.804449 -1.155285 11 1 0 2.351608 2.134236 -0.881313 12 1 0 0.804823 2.838939 -1.410960 13 1 0 1.548557 2.735962 1.312578 14 1 0 -0.152801 2.646592 0.793394 15 8 0 1.638773 -1.020488 0.030300 16 6 0 3.008527 -0.607267 -0.025141 17 6 0 3.869269 -1.844750 0.132725 18 1 0 4.926740 -1.573862 0.085643 19 1 0 3.678485 -2.328170 1.092375 20 1 0 3.661710 -2.563622 -0.661846 21 1 0 3.201971 -0.123107 -0.987330 22 1 0 3.207415 0.108631 0.777905 23 1 0 -0.673463 -1.449300 0.834960 24 1 0 -0.697776 -1.388779 -0.913280 25 1 0 -1.861798 0.858661 -0.806628 26 1 0 -1.872383 0.763718 0.938928 27 1 0 -5.339675 -0.332045 -0.055589 28 1 0 -4.493739 0.694396 1.127202 29 1 0 -4.429451 1.113556 -0.579366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3544251 0.4240775 0.3538227 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 875.1797244345 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.25D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 -0.000000 0.000015 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.684232128 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0040 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 -0.000027538 -0.000008128 0.000015748 2 6 -0.000023308 0.000007656 0.000003367 3 8 0.000012188 0.000003244 0.000005209 4 6 0.000008736 -0.000035087 -0.000053288 5 6 -0.000009669 0.000015978 0.000018703 6 6 0.000072891 -0.000050356 0.000099058 7 8 -0.000044691 -0.000009087 -0.000036097 8 6 0.000014985 0.000002692 0.000024459 9 6 0.000044772 -0.000027671 -0.000010012 10 8 -0.000048739 0.000066958 -0.000021978 11 1 -0.000001608 0.000001051 0.000006297 12 1 -0.000014546 0.000001808 0.000000942 13 1 -0.000016164 0.000011088 -0.000009470 14 1 0.000003114 0.000000177 -0.000000308 15 8 0.000030590 -0.000003212 -0.000070780 16 6 -0.000066241 0.000025894 0.000033214 17 6 -0.000000227 0.000007029 -0.000020707 18 1 0.000001196 -0.000004339 0.000006062 19 1 -0.000001782 -0.000003827 0.000005686 20 1 -0.000000026 -0.000002709 0.000003458 21 1 0.000017177 -0.000007019 -0.000000797 22 1 0.000012605 -0.000008274 0.000002934 23 1 -0.000004725 -0.000005113 -0.000004551 24 1 0.000003228 -0.000003198 -0.000002609 25 1 0.000016102 0.000015914 0.000012751 26 1 -0.000003247 0.000010928 0.000006569 27 1 0.000002146 0.000001036 -0.000011949 28 1 0.000015132 -0.000006570 0.000001327 29 1 0.000007646 0.000003137 -0.000003239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099058 RMS 0.000024982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061002 RMS 0.000010539 Search for a local minimum. Step number 12 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -1.67D-07 DEPred=-1.52D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.58D-02 DXMaxT set to 4.33D-01 ITU= 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00050 0.00235 0.00255 0.00306 0.00374 Eigenvalues --- 0.00638 0.01362 0.01419 0.01512 0.02817 Eigenvalues --- 0.03389 0.03871 0.04712 0.04846 0.05149 Eigenvalues --- 0.05200 0.05341 0.05540 0.05603 0.05626 Eigenvalues --- 0.05683 0.06204 0.06790 0.07344 0.07838 Eigenvalues --- 0.08594 0.09082 0.09739 0.10401 0.11078 Eigenvalues --- 0.11188 0.11315 0.11825 0.12450 0.13190 Eigenvalues --- 0.13618 0.14810 0.15989 0.15997 0.16002 Eigenvalues --- 0.16008 0.16078 0.16160 0.16599 0.21669 Eigenvalues --- 0.21896 0.22381 0.23052 0.24542 0.25040 Eigenvalues --- 0.25058 0.26762 0.28403 0.28752 0.29283 Eigenvalues --- 0.30470 0.30623 0.31138 0.31635 0.31879 Eigenvalues --- 0.31908 0.31928 0.31938 0.32006 0.32046 Eigenvalues --- 0.32063 0.32095 0.32118 0.32149 0.32188 Eigenvalues --- 0.32200 0.32283 0.32353 0.34871 0.35995 Eigenvalues --- 0.39673 0.41460 0.43229 0.43789 0.48801 Eigenvalues --- 1.00048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.69998772D-07. DIIS inversion failure, remove point 10. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.83972 -1.94857 -0.51287 0.62173 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00330079 RMS(Int)= 0.00001478 Iteration 2 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86524 -0.00000 0.00003 -0.00001 0.00002 2.86526 R2 2.05662 0.00001 0.00003 -0.00001 0.00002 2.05664 R3 2.06783 -0.00000 0.00012 -0.00003 0.00009 2.06792 R4 2.06583 -0.00000 -0.00004 -0.00002 -0.00006 2.06577 R5 2.28750 0.00001 -0.00001 0.00001 0.00000 2.28750 R6 2.87272 -0.00002 -0.00000 -0.00003 -0.00004 2.87268 R7 2.87435 0.00002 -0.00017 0.00012 -0.00004 2.87431 R8 2.07150 0.00000 0.00008 -0.00003 0.00005 2.07155 R9 2.07051 -0.00001 0.00005 -0.00003 0.00002 2.07053 R10 2.87983 0.00000 0.00020 -0.00010 0.00011 2.87993 R11 2.06036 0.00000 0.00008 -0.00004 0.00003 2.06040 R12 2.06032 -0.00000 0.00005 -0.00003 0.00002 2.06034 R13 2.69900 0.00004 -0.00010 0.00012 0.00001 2.69902 R14 2.69198 0.00006 0.00003 0.00007 0.00010 2.69208 R15 2.62092 -0.00004 -0.00002 -0.00005 -0.00007 2.62085 R16 2.69156 -0.00002 0.00030 -0.00013 0.00017 2.69173 R17 2.87954 -0.00001 -0.00018 0.00002 -0.00016 2.87938 R18 2.06133 0.00001 0.00002 -0.00001 0.00001 2.06134 R19 2.06986 0.00000 -0.00003 0.00002 -0.00001 2.06985 R20 2.69514 -0.00001 0.00036 -0.00015 0.00021 2.69534 R21 2.06854 0.00001 -0.00004 0.00003 -0.00001 2.06853 R22 2.06004 0.00000 0.00002 -0.00002 0.00000 2.06004 R23 2.70571 0.00005 0.00007 0.00003 0.00011 2.70582 R24 2.86414 -0.00000 -0.00001 -0.00001 -0.00002 2.86413 R25 2.06805 -0.00001 0.00007 -0.00005 0.00002 2.06807 R26 2.06746 -0.00000 0.00001 -0.00002 -0.00001 2.06745 R27 2.06477 0.00000 0.00003 -0.00001 0.00002 2.06479 R28 2.06233 0.00000 0.00004 -0.00002 0.00002 2.06235 R29 2.06249 -0.00000 0.00004 -0.00002 0.00002 2.06250 A1 1.91838 0.00001 -0.00003 0.00004 0.00002 1.91840 A2 1.91459 -0.00000 -0.00076 0.00004 -0.00072 1.91387 A3 1.93564 0.00001 0.00069 -0.00001 0.00068 1.93632 A4 1.90727 -0.00001 -0.00040 -0.00004 -0.00045 1.90683 A5 1.91955 -0.00001 0.00045 -0.00008 0.00037 1.91991 A6 1.86762 0.00001 0.00002 0.00006 0.00008 1.86770 A7 2.11998 0.00000 -0.00006 0.00001 -0.00005 2.11993 A8 2.02786 -0.00001 0.00003 -0.00002 0.00001 2.02787 A9 2.13534 0.00001 0.00003 0.00000 0.00004 2.13538 A10 1.98535 0.00000 0.00007 -0.00001 0.00006 1.98542 A11 1.87185 -0.00001 -0.00023 -0.00006 -0.00029 1.87156 A12 1.88129 0.00001 -0.00000 0.00013 0.00013 1.88142 A13 1.93331 -0.00000 0.00005 -0.00012 -0.00007 1.93325 A14 1.93880 -0.00001 0.00014 0.00002 0.00016 1.93896 A15 1.84652 0.00001 -0.00005 0.00004 -0.00001 1.84652 A16 1.98684 0.00001 0.00006 -0.00000 0.00006 1.98690 A17 1.92737 -0.00000 0.00008 -0.00007 0.00001 1.92738 A18 1.92597 -0.00001 -0.00010 0.00007 -0.00003 1.92594 A19 1.87680 -0.00001 0.00009 -0.00012 -0.00003 1.87677 A20 1.87952 0.00000 -0.00010 0.00010 -0.00000 1.87951 A21 1.86225 0.00000 -0.00003 0.00002 -0.00001 1.86225 A22 1.96336 0.00000 0.00019 -0.00009 0.00010 1.96345 A23 1.92325 0.00000 -0.00016 0.00002 -0.00014 1.92312 A24 1.84394 0.00000 -0.00009 0.00010 0.00001 1.84395 A25 1.84725 -0.00002 0.00010 -0.00013 -0.00003 1.84722 A26 1.91997 0.00001 -0.00011 0.00013 0.00002 1.91999 A27 1.96860 0.00000 0.00006 -0.00002 0.00004 1.96864 A28 1.91925 0.00000 -0.00021 0.00014 -0.00007 1.91918 A29 1.80362 0.00001 -0.00006 -0.00004 -0.00010 1.80352 A30 1.89612 0.00000 -0.00021 0.00018 -0.00003 1.89608 A31 1.92582 -0.00000 -0.00009 0.00004 -0.00005 1.92577 A32 1.98004 -0.00001 0.00022 -0.00010 0.00012 1.98016 A33 1.95103 -0.00000 -0.00007 0.00004 -0.00004 1.95099 A34 1.90444 -0.00000 0.00018 -0.00010 0.00009 1.90453 A35 1.79727 0.00002 -0.00019 0.00010 -0.00009 1.79719 A36 1.95341 -0.00001 0.00004 -0.00003 0.00001 1.95342 A37 1.98180 -0.00001 0.00013 -0.00005 0.00008 1.98188 A38 1.93071 -0.00000 -0.00010 0.00003 -0.00007 1.93064 A39 1.89245 -0.00001 -0.00014 0.00009 -0.00005 1.89240 A40 1.90512 0.00000 0.00022 -0.00012 0.00009 1.90521 A41 1.91343 -0.00002 -0.00018 0.00005 -0.00013 1.91330 A42 2.05348 0.00000 0.00002 -0.00001 0.00002 2.05349 A43 1.87929 0.00000 -0.00003 -0.00001 -0.00004 1.87925 A44 1.90798 -0.00000 -0.00004 -0.00003 -0.00007 1.90791 A45 1.91170 -0.00000 0.00001 -0.00004 -0.00002 1.91168 A46 1.93094 0.00000 0.00001 0.00003 0.00004 1.93098 A47 1.93325 -0.00000 0.00005 -0.00002 0.00003 1.93329 A48 1.90046 0.00001 -0.00000 0.00006 0.00006 1.90052 A49 1.92061 0.00001 0.00005 -0.00002 0.00003 1.92064 A50 1.93262 0.00001 -0.00002 0.00003 0.00000 1.93262 A51 1.93259 0.00000 -0.00006 0.00004 -0.00002 1.93257 A52 1.89326 -0.00001 0.00003 -0.00003 -0.00000 1.89326 A53 1.89229 -0.00000 -0.00001 -0.00001 -0.00002 1.89227 A54 1.89142 -0.00000 0.00001 -0.00001 0.00000 1.89143 D1 -0.12098 -0.00000 -0.00766 -0.00003 -0.00769 -0.12867 D2 3.02330 -0.00000 -0.00725 -0.00012 -0.00738 3.01592 D3 1.97653 -0.00001 -0.00865 -0.00003 -0.00868 1.96785 D4 -1.16238 -0.00001 -0.00824 -0.00013 -0.00837 -1.17075 D5 -2.24736 0.00000 -0.00867 0.00006 -0.00862 -2.25598 D6 0.89691 0.00000 -0.00826 -0.00004 -0.00831 0.88861 D7 3.06723 -0.00001 -0.00242 -0.00077 -0.00319 3.06404 D8 -1.07195 -0.00001 -0.00247 -0.00097 -0.00344 -1.07540 D9 0.90929 -0.00001 -0.00264 -0.00089 -0.00353 0.90575 D10 -0.07166 -0.00000 -0.00200 -0.00087 -0.00287 -0.07453 D11 2.07235 -0.00001 -0.00206 -0.00107 -0.00313 2.06922 D12 -2.22959 -0.00001 -0.00223 -0.00099 -0.00322 -2.23281 D13 3.10777 -0.00000 -0.00094 0.00036 -0.00058 3.10719 D14 -1.06240 -0.00001 -0.00073 0.00015 -0.00057 -1.06298 D15 0.99227 -0.00001 -0.00078 0.00018 -0.00060 0.99167 D16 0.99783 0.00001 -0.00073 0.00053 -0.00020 0.99763 D17 3.11085 0.00000 -0.00052 0.00033 -0.00019 3.11066 D18 -1.11767 0.00000 -0.00057 0.00035 -0.00022 -1.11789 D19 -1.04905 0.00001 -0.00079 0.00054 -0.00025 -1.04929 D20 1.06397 0.00000 -0.00058 0.00034 -0.00024 1.06373 D21 3.11864 0.00000 -0.00063 0.00036 -0.00026 3.11837 D22 0.98316 -0.00001 0.00004 -0.00022 -0.00018 0.98298 D23 -1.07360 0.00001 -0.00010 -0.00001 -0.00011 -1.07371 D24 3.07818 0.00000 -0.00004 -0.00005 -0.00009 3.07809 D25 -1.15784 -0.00001 -0.00016 -0.00005 -0.00021 -1.15804 D26 3.06858 0.00001 -0.00030 0.00017 -0.00014 3.06845 D27 0.93718 0.00000 -0.00024 0.00012 -0.00012 0.93706 D28 3.12435 -0.00001 -0.00012 -0.00006 -0.00018 3.12417 D29 1.06759 0.00001 -0.00027 0.00016 -0.00011 1.06747 D30 -1.06382 0.00000 -0.00020 0.00011 -0.00009 -1.06391 D31 -1.98358 0.00000 0.00045 -0.00006 0.00040 -1.98318 D32 0.11758 -0.00000 0.00044 -0.00017 0.00026 0.11785 D33 2.24916 -0.00000 0.00052 -0.00021 0.00031 2.24947 D34 2.34950 -0.00001 0.00036 -0.00014 0.00022 2.34971 D35 0.22239 -0.00000 0.00015 0.00004 0.00020 0.22259 D36 -1.87775 -0.00000 0.00018 -0.00002 0.00016 -1.87758 D37 3.08477 -0.00001 0.00002 -0.00009 -0.00007 3.08470 D38 -1.07514 0.00000 0.00014 -0.00007 0.00006 -1.07508 D39 0.98276 -0.00001 0.00023 -0.00017 0.00007 0.98283 D40 -0.38079 0.00000 -0.00088 0.00026 -0.00063 -0.38141 D41 -2.48860 0.00001 -0.00100 0.00031 -0.00069 -2.48929 D42 1.70751 0.00000 -0.00104 0.00029 -0.00075 1.70676 D43 0.49335 0.00001 0.00093 -0.00021 0.00072 0.49407 D44 -1.58075 0.00000 0.00113 -0.00029 0.00084 -1.57991 D45 2.53576 0.00001 0.00071 -0.00006 0.00064 2.53641 D46 2.54315 0.00001 0.00075 -0.00007 0.00067 2.54382 D47 0.46904 0.00000 0.00095 -0.00016 0.00080 0.46984 D48 -1.69763 0.00002 0.00053 0.00007 0.00060 -1.69703 D49 -1.57753 0.00000 0.00111 -0.00025 0.00085 -1.57668 D50 2.63155 -0.00000 0.00131 -0.00034 0.00098 2.63252 D51 0.46488 0.00001 0.00089 -0.00011 0.00078 0.46566 D52 -0.44521 0.00000 -0.00067 0.00009 -0.00058 -0.44579 D53 1.64465 0.00000 -0.00077 0.00012 -0.00065 1.64400 D54 -2.54997 -0.00000 -0.00066 0.00005 -0.00061 -2.55058 D55 3.07068 0.00000 -0.00158 0.00064 -0.00094 3.06974 D56 -1.11388 0.00000 -0.00161 0.00066 -0.00095 -1.11484 D57 0.96712 0.00001 -0.00163 0.00069 -0.00094 0.96618 D58 3.13147 0.00000 -0.00025 0.00010 -0.00016 3.13132 D59 -1.05875 -0.00000 -0.00020 0.00006 -0.00013 -1.05889 D60 1.03974 0.00000 -0.00023 0.00009 -0.00014 1.03960 D61 1.04741 0.00001 -0.00019 0.00012 -0.00007 1.04734 D62 3.14037 0.00000 -0.00013 0.00008 -0.00005 3.14032 D63 -1.04432 0.00000 -0.00017 0.00011 -0.00006 -1.04438 D64 -1.06178 -0.00000 -0.00022 0.00004 -0.00019 -1.06197 D65 1.03118 -0.00001 -0.00017 -0.00000 -0.00017 1.03102 D66 3.12967 -0.00000 -0.00021 0.00003 -0.00017 3.12950 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.019024 0.001800 NO RMS Displacement 0.003301 0.001200 NO Predicted change in Energy=-9.311842D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111190 0.004303 0.064164 2 6 0 0.051491 -0.034223 1.578729 3 8 0 1.058334 -0.052723 2.250459 4 6 0 -1.337977 -0.052125 2.195121 5 6 0 -1.334832 -0.198429 3.709082 6 6 0 -2.724636 -0.168921 4.333692 7 8 0 -3.590043 -1.165875 3.788645 8 6 0 -4.649681 -0.547183 3.065240 9 6 0 -4.701284 0.858457 3.651064 10 8 0 -3.355918 1.080522 4.069455 11 1 0 -5.385314 0.921159 4.503331 12 1 0 -4.966438 1.624633 2.922337 13 1 0 -5.563873 -1.119433 3.228516 14 1 0 -4.421790 -0.532968 1.993987 15 8 0 -2.531153 -0.397427 5.687878 16 6 0 -3.680625 -0.352057 6.540447 17 6 0 -3.232291 -0.730793 7.937834 18 1 0 -4.081076 -0.698373 8.625130 19 1 0 -2.815880 -1.739503 7.949846 20 1 0 -2.469181 -0.039303 8.299393 21 1 0 -4.099064 0.659115 6.530408 22 1 0 -4.436734 -1.051980 6.172555 23 1 0 -0.864037 -1.137944 3.999687 24 1 0 -0.749329 0.599835 4.165895 25 1 0 -1.838219 0.876099 1.895364 26 1 0 -1.903891 -0.862220 1.721840 27 1 0 1.139957 0.142572 -0.262911 28 1 0 -0.273811 -0.935447 -0.343420 29 1 0 -0.517913 0.806019 -0.331410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516231 0.000000 3 O 2.383321 1.210494 0.000000 4 C 2.577644 1.520158 2.396950 0.000000 5 C 3.926513 2.547010 2.806431 1.521017 0.000000 6 C 5.128429 3.913418 4.320210 2.551460 1.523995 7 O 5.379610 4.407396 5.021208 2.975157 2.455251 8 C 5.654775 4.957203 5.787036 3.459707 3.394758 9 C 6.062618 5.261209 5.997094 3.776342 3.528933 10 O 5.405686 4.365410 4.906996 2.977936 2.418754 11 H 7.124492 6.246991 6.895250 4.759838 4.276764 12 H 6.047887 5.453136 6.289898 4.062769 4.138971 13 H 6.594107 5.952461 6.778502 4.479425 4.354765 14 H 4.955884 4.520114 5.507102 3.127550 3.547221 15 O 6.226518 4.866937 4.981876 3.707055 2.320866 16 C 7.513129 6.216780 6.399323 4.945687 3.680078 17 C 8.585681 7.190734 7.156499 6.085045 4.665416 18 H 9.558189 8.195790 8.213819 7.020487 5.653258 19 H 8.590261 7.191726 7.094911 6.176431 4.748946 20 H 8.630135 7.177823 7.002368 6.208215 4.731071 21 H 7.743858 6.498227 6.739691 5.188852 4.041812 22 H 7.688419 6.502555 6.824743 5.140232 4.052042 23 H 4.212379 2.813793 2.816560 2.158722 1.090315 24 H 4.233126 2.781506 2.713370 2.157663 1.090284 25 H 2.813097 2.121307 3.062486 1.096219 2.167390 26 H 2.749419 2.128281 3.116007 1.095677 2.171078 27 H 1.088328 2.146544 2.522267 3.495709 4.692290 28 H 1.094294 2.147715 3.046640 2.890829 4.253437 29 H 1.093160 2.163067 3.144525 2.791465 4.242859 6 7 8 9 10 6 C 0.000000 7 O 1.428259 0.000000 8 C 2.336204 1.424404 0.000000 9 C 2.329941 2.313375 1.523704 0.000000 10 O 1.424586 2.275954 2.309045 1.426314 0.000000 11 H 2.880323 2.844202 2.182954 1.094618 2.081368 12 H 3.199131 3.229844 2.199441 1.090127 2.050783 13 H 3.191575 2.052293 1.090815 2.198784 3.228318 14 H 2.913260 2.076818 1.095317 2.181762 2.836723 15 O 1.386893 2.306262 3.374732 3.230376 2.341766 16 C 2.411892 2.871048 3.613061 3.294787 2.874633 17 C 3.682833 4.187248 5.077881 4.802088 4.273231 18 H 4.531742 4.883774 5.590934 5.248781 4.944137 19 H 3.943555 4.271296 5.351993 5.365041 4.827175 20 H 3.976034 4.782504 5.692880 5.234044 4.464604 21 H 2.720342 3.332710 3.710219 2.948394 2.605022 22 H 2.663173 2.532367 3.155245 3.174534 3.184141 23 H 2.124239 2.734306 3.943766 4.339541 3.337054 24 H 2.126259 3.365963 4.211868 3.993730 2.652294 25 H 2.797006 3.289842 3.361348 3.358562 2.659299 26 H 2.824191 2.684586 3.073001 3.808942 3.375489 27 H 6.013390 6.363964 6.713587 7.067657 6.313639 28 H 5.335679 5.303250 5.560391 6.227078 5.747780 29 H 5.251981 5.504653 5.517236 5.776110 5.243781 11 12 13 14 15 11 H 0.000000 12 H 1.780414 0.000000 13 H 2.412685 2.824991 0.000000 14 H 3.056087 2.411166 1.781111 0.000000 15 O 3.359771 4.203280 3.970786 4.151833 0.000000 16 C 2.945656 4.318720 3.886435 4.610028 1.431858 17 C 4.377244 5.806075 5.269249 6.064929 2.380132 18 H 4.616617 6.221099 5.612434 6.641950 3.334707 19 H 5.055649 6.420137 5.497900 6.285454 2.645512 20 H 4.882255 6.157736 6.038012 6.619255 2.636684 21 H 2.414984 3.834415 4.026337 4.701525 2.069900 22 H 2.753069 4.243673 3.153150 4.210703 2.072339 23 H 4.993547 5.061839 4.762720 4.128733 2.485484 24 H 4.659342 4.514494 5.197537 4.414453 2.546735 25 H 4.402886 3.376498 4.431697 2.944493 4.060196 26 H 4.799733 4.123691 3.966320 2.553877 4.042147 27 H 8.118030 7.044882 7.663162 6.040114 7.012884 28 H 7.284603 6.264178 6.385713 4.778200 6.462323 29 H 6.861456 5.571928 6.468551 4.737153 6.460128 16 17 18 19 20 16 C 0.000000 17 C 1.515630 0.000000 18 H 2.150860 1.092640 0.000000 19 H 2.158517 1.091347 1.772196 0.000000 20 H 2.158542 1.091430 1.771632 1.770046 0.000000 21 H 1.094377 2.159626 2.496188 3.068344 2.504719 22 H 1.094047 2.161031 2.503329 2.501724 3.069238 23 H 3.873790 4.613394 5.651308 4.446945 4.719213 24 H 3.890641 4.707780 5.715824 4.905244 4.522410 25 H 5.145836 6.406012 7.266300 6.667379 6.499821 26 H 5.161010 6.357712 7.240331 6.355266 6.652891 27 H 8.352745 9.334428 10.342323 9.308073 9.293654 28 H 7.702879 8.796230 9.746094 8.711307 8.962195 29 H 7.652863 8.837988 9.755969 8.963233 8.888914 21 22 23 24 25 21 H 0.000000 22 H 1.780429 0.000000 23 H 4.483232 4.182452 0.000000 24 H 4.100629 4.511333 1.749474 0.000000 25 H 5.161603 5.363220 3.071412 2.533242 0.000000 26 H 5.500507 5.124467 2.519109 3.073114 1.748192 27 H 8.594379 8.598933 4.881133 4.836612 3.750432 28 H 8.026500 7.733139 4.387705 4.787184 3.277380 29 H 7.741497 7.817345 4.759958 4.507973 2.589718 26 27 28 29 26 H 0.000000 27 H 3.770127 0.000000 28 H 2.632075 1.779704 0.000000 29 H 2.986602 1.787005 1.758532 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 -4.451440 0.272052 0.121957 2 6 0 -3.208142 -0.582997 -0.026560 3 8 0 -3.280185 -1.781780 -0.178298 4 6 0 -1.878256 0.151190 0.030487 5 6 0 -0.667938 -0.768805 -0.016737 6 6 0 0.666305 -0.032412 -0.007560 7 8 0 0.804918 0.833427 1.119840 8 6 0 0.837492 2.190836 0.689369 9 6 0 1.264114 2.086650 -0.769676 10 8 0 0.774078 0.803992 -1.155714 11 1 0 2.351980 2.133369 -0.881717 12 1 0 0.805620 2.838411 -1.412338 13 1 0 1.547875 2.736893 1.311505 14 1 0 -0.153273 2.646522 0.791618 15 8 0 1.638752 -1.020523 0.030603 16 6 0 3.008590 -0.607407 -0.025038 17 6 0 3.869193 -1.844745 0.134618 18 1 0 4.926710 -1.574046 0.087295 19 1 0 3.678236 -2.326856 1.094901 20 1 0 3.661655 -2.564669 -0.659018 21 1 0 3.202216 -0.124503 -0.987833 22 1 0 3.207287 0.109506 0.777143 23 1 0 -0.673480 -1.449075 0.835314 24 1 0 -0.697869 -1.388975 -0.912958 25 1 0 -1.861661 0.858607 -0.806759 26 1 0 -1.872656 0.763880 0.938830 27 1 0 -5.339478 -0.330163 -0.060201 28 1 0 -4.496199 0.683774 1.134854 29 1 0 -4.426974 1.120225 -0.567248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3544050 0.4240561 0.3538262 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 875.1725917159 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.25D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000009 0.000012 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.684232471 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0040 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 -0.000030301 -0.000019603 0.000015284 2 6 -0.000016584 0.000010936 0.000005076 3 8 0.000010444 0.000006282 0.000005101 4 6 -0.000002618 -0.000038827 -0.000073818 5 6 -0.000017706 0.000008617 0.000044856 6 6 0.000084765 -0.000014743 0.000062468 7 8 -0.000063597 -0.000001248 -0.000055302 8 6 0.000051917 -0.000028804 0.000044191 9 6 0.000095531 0.000002802 0.000010718 10 8 -0.000097211 0.000043217 -0.000025822 11 1 -0.000008742 0.000004491 0.000000757 12 1 -0.000014891 -0.000000944 0.000005047 13 1 -0.000009719 0.000015280 -0.000009343 14 1 -0.000005167 -0.000003132 -0.000002754 15 8 0.000011013 -0.000015168 -0.000051337 16 6 -0.000044329 0.000032634 0.000015754 17 6 0.000001439 0.000007181 -0.000011276 18 1 0.000004269 -0.000004307 0.000001234 19 1 -0.000003806 0.000001760 0.000005290 20 1 -0.000003572 -0.000006741 0.000002244 21 1 0.000015065 -0.000015393 -0.000001439 22 1 0.000012855 -0.000006863 0.000006823 23 1 -0.000007545 -0.000001746 -0.000005430 24 1 -0.000003831 -0.000011035 -0.000008479 25 1 0.000017968 0.000011525 0.000016078 26 1 -0.000001714 0.000018584 0.000013185 27 1 -0.000001926 0.000001562 -0.000011610 28 1 0.000015664 0.000001685 0.000002276 29 1 0.000012327 0.000001996 0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097211 RMS 0.000027714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063647 RMS 0.000011766 Search for a local minimum. Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.44D-07 DEPred=-9.31D-08 R= 3.69D+00 Trust test= 3.69D+00 RLast= 2.19D-02 DXMaxT set to 4.33D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00023 0.00212 0.00253 0.00305 0.00321 Eigenvalues --- 0.00690 0.01355 0.01397 0.01551 0.02816 Eigenvalues --- 0.03398 0.03816 0.04710 0.04776 0.05146 Eigenvalues --- 0.05178 0.05341 0.05541 0.05564 0.05615 Eigenvalues --- 0.05676 0.06289 0.06827 0.07287 0.07895 Eigenvalues --- 0.08580 0.09116 0.09734 0.10265 0.11068 Eigenvalues --- 0.11133 0.11309 0.11843 0.12456 0.13177 Eigenvalues --- 0.13616 0.14810 0.15975 0.15998 0.16005 Eigenvalues --- 0.16009 0.16029 0.16103 0.16920 0.21753 Eigenvalues --- 0.21900 0.22386 0.23121 0.24595 0.25036 Eigenvalues --- 0.25265 0.26928 0.28273 0.28608 0.29047 Eigenvalues --- 0.30276 0.30629 0.31126 0.31520 0.31874 Eigenvalues --- 0.31907 0.31920 0.31938 0.31974 0.32048 Eigenvalues --- 0.32062 0.32096 0.32122 0.32149 0.32189 Eigenvalues --- 0.32200 0.32286 0.32338 0.34327 0.35685 Eigenvalues --- 0.39770 0.41508 0.43255 0.43681 0.57079 Eigenvalues --- 0.99969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.37022722D-07. DIIS inversion failure, remove point 10. 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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.95281 -1.38754 -0.99913 0.43386 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00691978 RMS(Int)= 0.00006546 Iteration 2 RMS(Cart)= 0.00006888 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86526 -0.00001 0.00004 -0.00003 0.00001 2.86527 R2 2.05664 0.00000 0.00004 0.00000 0.00005 2.05669 R3 2.06792 -0.00001 0.00018 -0.00002 0.00016 2.06808 R4 2.06577 -0.00001 -0.00013 -0.00001 -0.00013 2.06564 R5 2.28750 0.00001 0.00000 0.00000 0.00000 2.28751 R6 2.87268 -0.00002 -0.00007 -0.00004 -0.00011 2.87257 R7 2.87431 0.00003 -0.00008 0.00004 -0.00005 2.87426 R8 2.07155 -0.00000 0.00010 -0.00000 0.00010 2.07165 R9 2.07053 -0.00002 0.00004 -0.00004 -0.00000 2.07053 R10 2.87993 -0.00002 0.00023 -0.00014 0.00009 2.88003 R11 2.06040 -0.00000 0.00006 0.00001 0.00007 2.06047 R12 2.06034 -0.00001 0.00004 -0.00004 0.00001 2.06034 R13 2.69902 0.00003 0.00003 0.00003 0.00006 2.69908 R14 2.69208 0.00005 0.00019 0.00002 0.00020 2.69228 R15 2.62085 -0.00003 -0.00014 -0.00002 -0.00016 2.62069 R16 2.69173 -0.00006 0.00036 -0.00018 0.00018 2.69191 R17 2.87938 0.00000 -0.00034 0.00011 -0.00023 2.87916 R18 2.06134 -0.00000 0.00002 -0.00001 0.00001 2.06135 R19 2.06985 0.00000 -0.00003 0.00002 -0.00000 2.06985 R20 2.69534 -0.00006 0.00044 -0.00023 0.00021 2.69555 R21 2.06853 0.00001 -0.00003 0.00003 0.00000 2.06853 R22 2.06004 -0.00000 -0.00000 0.00001 0.00001 2.06005 R23 2.70582 0.00003 0.00023 -0.00006 0.00017 2.70599 R24 2.86413 -0.00000 -0.00003 0.00000 -0.00003 2.86409 R25 2.06807 -0.00002 0.00004 -0.00003 0.00001 2.06808 R26 2.06745 -0.00001 -0.00002 0.00001 -0.00002 2.06743 R27 2.06479 -0.00000 0.00003 -0.00001 0.00002 2.06481 R28 2.06235 -0.00000 0.00003 -0.00001 0.00002 2.06237 R29 2.06250 -0.00001 0.00003 -0.00001 0.00002 2.06253 A1 1.91840 0.00001 0.00004 0.00002 0.00006 1.91846 A2 1.91387 0.00000 -0.00153 0.00003 -0.00150 1.91237 A3 1.93632 0.00000 0.00145 -0.00002 0.00143 1.93775 A4 1.90683 -0.00001 -0.00095 -0.00002 -0.00097 1.90585 A5 1.91991 -0.00001 0.00079 -0.00006 0.00073 1.92064 A6 1.86770 0.00001 0.00016 0.00004 0.00021 1.86791 A7 2.11993 0.00000 -0.00010 0.00002 -0.00008 2.11985 A8 2.02787 -0.00001 0.00002 -0.00004 -0.00002 2.02785 A9 2.13538 0.00001 0.00008 0.00002 0.00010 2.13548 A10 1.98542 -0.00000 0.00014 -0.00007 0.00007 1.98548 A11 1.87156 -0.00001 -0.00061 0.00000 -0.00061 1.87096 A12 1.88142 0.00001 0.00026 0.00012 0.00038 1.88180 A13 1.93325 -0.00000 -0.00013 -0.00005 -0.00018 1.93307 A14 1.93896 -0.00001 0.00033 -0.00004 0.00029 1.93925 A15 1.84652 0.00001 -0.00003 0.00005 0.00003 1.84654 A16 1.98690 0.00001 0.00014 -0.00006 0.00008 1.98698 A17 1.92738 -0.00000 0.00003 -0.00002 0.00000 1.92738 A18 1.92594 -0.00000 -0.00007 -0.00002 -0.00009 1.92585 A19 1.87677 -0.00001 -0.00007 0.00003 -0.00004 1.87673 A20 1.87951 0.00000 -0.00001 0.00004 0.00003 1.87954 A21 1.86225 0.00000 -0.00002 0.00004 0.00001 1.86226 A22 1.96345 -0.00000 0.00023 -0.00013 0.00010 1.96355 A23 1.92312 0.00001 -0.00032 0.00016 -0.00016 1.92296 A24 1.84395 -0.00000 0.00004 -0.00004 0.00000 1.84395 A25 1.84722 -0.00001 -0.00006 0.00000 -0.00006 1.84716 A26 1.91999 0.00001 0.00005 -0.00001 0.00004 1.92003 A27 1.96864 0.00000 0.00007 0.00001 0.00008 1.96872 A28 1.91918 -0.00000 -0.00015 0.00002 -0.00012 1.91905 A29 1.80352 0.00001 -0.00023 0.00012 -0.00011 1.80341 A30 1.89608 0.00000 -0.00007 0.00006 -0.00001 1.89607 A31 1.92577 0.00000 -0.00012 0.00007 -0.00005 1.92572 A32 1.98016 -0.00001 0.00027 -0.00016 0.00011 1.98027 A33 1.95099 -0.00000 -0.00007 0.00003 -0.00004 1.95095 A34 1.90453 -0.00000 0.00019 -0.00010 0.00008 1.90461 A35 1.79719 0.00002 -0.00017 0.00005 -0.00012 1.79707 A36 1.95342 -0.00001 0.00003 -0.00005 -0.00002 1.95340 A37 1.98188 -0.00000 0.00017 -0.00006 0.00011 1.98199 A38 1.93064 0.00000 -0.00014 0.00008 -0.00006 1.93058 A39 1.89240 -0.00000 -0.00013 0.00012 -0.00001 1.89240 A40 1.90521 -0.00000 0.00020 -0.00012 0.00008 1.90529 A41 1.91330 -0.00001 -0.00028 0.00009 -0.00020 1.91310 A42 2.05349 0.00000 0.00006 -0.00004 0.00002 2.05351 A43 1.87925 0.00000 -0.00007 0.00000 -0.00007 1.87919 A44 1.90791 -0.00000 -0.00014 0.00003 -0.00011 1.90780 A45 1.91168 -0.00000 -0.00005 0.00001 -0.00004 1.91164 A46 1.93098 -0.00000 0.00008 -0.00003 0.00005 1.93104 A47 1.93329 -0.00001 0.00006 -0.00003 0.00003 1.93332 A48 1.90052 0.00001 0.00011 0.00001 0.00012 1.90064 A49 1.92064 0.00000 0.00006 -0.00003 0.00004 1.92067 A50 1.93262 0.00001 0.00001 0.00000 0.00001 1.93263 A51 1.93257 0.00000 -0.00004 0.00004 -0.00000 1.93256 A52 1.89326 -0.00001 0.00000 -0.00002 -0.00002 1.89324 A53 1.89227 -0.00000 -0.00003 0.00000 -0.00003 1.89224 A54 1.89143 -0.00000 0.00000 -0.00000 0.00000 1.89143 D1 -0.12867 -0.00000 -0.01632 0.00010 -0.01622 -0.14489 D2 3.01592 -0.00000 -0.01565 0.00004 -0.01560 3.00032 D3 1.96785 -0.00001 -0.01843 0.00011 -0.01832 1.94952 D4 -1.17075 -0.00001 -0.01776 0.00005 -0.01770 -1.18845 D5 -2.25598 0.00000 -0.01830 0.00017 -0.01813 -2.27412 D6 0.88861 0.00000 -0.01763 0.00012 -0.01751 0.87109 D7 3.06404 -0.00001 -0.00665 -0.00066 -0.00731 3.05673 D8 -1.07540 -0.00002 -0.00716 -0.00076 -0.00793 -1.08332 D9 0.90575 -0.00000 -0.00737 -0.00064 -0.00801 0.89774 D10 -0.07453 -0.00001 -0.00597 -0.00071 -0.00668 -0.08121 D11 2.06922 -0.00002 -0.00648 -0.00082 -0.00730 2.06192 D12 -2.23281 -0.00000 -0.00669 -0.00070 -0.00738 -2.24020 D13 3.10719 -0.00000 -0.00120 0.00010 -0.00109 3.10609 D14 -1.06298 -0.00001 -0.00117 0.00008 -0.00109 -1.06406 D15 0.99167 -0.00001 -0.00123 0.00010 -0.00112 0.99055 D16 0.99763 0.00001 -0.00040 0.00018 -0.00022 0.99741 D17 3.11066 0.00000 -0.00038 0.00017 -0.00022 3.11044 D18 -1.11789 0.00000 -0.00044 0.00019 -0.00025 -1.11814 D19 -1.04929 0.00001 -0.00050 0.00017 -0.00032 -1.04962 D20 1.06373 0.00000 -0.00048 0.00016 -0.00032 1.06341 D21 3.11837 0.00000 -0.00053 0.00017 -0.00036 3.11802 D22 0.98298 -0.00000 -0.00015 0.00009 -0.00006 0.98292 D23 -1.07371 0.00001 -0.00001 0.00006 0.00005 -1.07366 D24 3.07809 -0.00000 0.00007 -0.00003 0.00004 3.07812 D25 -1.15804 -0.00000 -0.00022 0.00013 -0.00009 -1.15813 D26 3.06845 0.00001 -0.00008 0.00011 0.00002 3.06847 D27 0.93706 0.00000 -0.00001 0.00002 0.00001 0.93707 D28 3.12417 -0.00000 -0.00016 0.00006 -0.00010 3.12407 D29 1.06747 0.00001 -0.00002 0.00003 0.00001 1.06749 D30 -1.06391 0.00000 0.00006 -0.00006 -0.00000 -1.06391 D31 -1.98318 -0.00000 0.00085 -0.00037 0.00049 -1.98270 D32 0.11785 0.00000 0.00055 -0.00024 0.00031 0.11816 D33 2.24947 -0.00000 0.00063 -0.00023 0.00040 2.24986 D34 2.34971 -0.00001 0.00048 -0.00014 0.00034 2.35005 D35 0.22259 -0.00000 0.00041 -0.00007 0.00034 0.22293 D36 -1.87758 -0.00000 0.00035 -0.00007 0.00028 -1.87730 D37 3.08470 0.00000 -0.00020 0.00006 -0.00014 3.08456 D38 -1.07508 -0.00000 0.00013 -0.00013 0.00000 -1.07508 D39 0.98283 -0.00001 0.00013 -0.00012 0.00001 0.98284 D40 -0.38141 0.00000 -0.00132 0.00047 -0.00085 -0.38226 D41 -2.48929 0.00001 -0.00147 0.00056 -0.00091 -2.49020 D42 1.70676 0.00001 -0.00159 0.00061 -0.00098 1.70578 D43 0.49407 0.00001 0.00151 -0.00048 0.00103 0.49510 D44 -1.57991 -0.00000 0.00176 -0.00058 0.00118 -1.57873 D45 2.53641 0.00001 0.00134 -0.00033 0.00101 2.53741 D46 2.54382 0.00001 0.00141 -0.00041 0.00101 2.54483 D47 0.46984 0.00000 0.00167 -0.00051 0.00116 0.47100 D48 -1.69703 0.00002 0.00124 -0.00026 0.00098 -1.69605 D49 -1.57668 0.00000 0.00181 -0.00064 0.00117 -1.57551 D50 2.63252 -0.00001 0.00207 -0.00074 0.00132 2.63385 D51 0.46566 0.00001 0.00164 -0.00050 0.00115 0.46680 D52 -0.44579 0.00001 -0.00123 0.00037 -0.00086 -0.44665 D53 1.64400 0.00001 -0.00136 0.00038 -0.00098 1.64302 D54 -2.55058 0.00000 -0.00128 0.00035 -0.00093 -2.55150 D55 3.06974 0.00001 -0.00203 0.00083 -0.00119 3.06855 D56 -1.11484 0.00001 -0.00205 0.00082 -0.00123 -1.11607 D57 0.96618 0.00001 -0.00203 0.00086 -0.00117 0.96501 D58 3.13132 0.00000 -0.00033 0.00013 -0.00021 3.13111 D59 -1.05889 -0.00000 -0.00028 0.00008 -0.00020 -1.05908 D60 1.03960 0.00000 -0.00030 0.00011 -0.00019 1.03941 D61 1.04734 0.00000 -0.00017 0.00010 -0.00007 1.04727 D62 3.14032 0.00000 -0.00012 0.00006 -0.00006 3.14027 D63 -1.04438 0.00000 -0.00014 0.00009 -0.00005 -1.04443 D64 -1.06197 -0.00000 -0.00040 0.00013 -0.00027 -1.06224 D65 1.03102 -0.00000 -0.00035 0.00009 -0.00026 1.03075 D66 3.12950 -0.00000 -0.00037 0.00011 -0.00026 3.12924 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.040772 0.001800 NO RMS Displacement 0.006920 0.001200 NO Predicted change in Energy=-3.180485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111072 -0.000687 0.064075 2 6 0 0.051354 -0.030532 1.578839 3 8 0 1.058244 -0.041981 2.250661 4 6 0 -1.338062 -0.049973 2.195161 5 6 0 -1.334942 -0.197480 3.708980 6 6 0 -2.724721 -0.168007 4.333766 7 8 0 -3.590661 -1.164160 3.788016 8 6 0 -4.649790 -0.544229 3.064742 9 6 0 -4.701185 0.860551 3.652330 10 8 0 -3.355503 1.081996 4.070402 11 1 0 -5.384741 0.922084 4.505065 12 1 0 -4.966647 1.627737 2.924773 13 1 0 -5.564222 -1.116467 3.226758 14 1 0 -4.421194 -0.528661 1.993658 15 8 0 -2.531194 -0.397597 5.687678 16 6 0 -3.680605 -0.352343 6.540488 17 6 0 -3.232493 -0.733991 7.937134 18 1 0 -4.081076 -0.701587 8.624698 19 1 0 -2.817413 -1.743282 7.947397 20 1 0 -2.468386 -0.044105 8.299686 21 1 0 -4.097766 0.659376 6.532168 22 1 0 -4.437521 -1.050779 6.171456 23 1 0 -0.864443 -1.137417 3.998844 24 1 0 -0.749111 0.600242 4.166329 25 1 0 -1.838244 0.878636 1.896313 26 1 0 -1.903922 -0.859555 1.720939 27 1 0 1.137151 0.155293 -0.263560 28 1 0 -0.253793 -0.951736 -0.335985 29 1 0 -0.534208 0.784444 -0.338452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516235 0.000000 3 O 2.383275 1.210497 0.000000 4 C 2.577586 1.520101 2.396962 0.000000 5 C 3.926196 2.546996 2.806816 1.520992 0.000000 6 C 5.128351 3.913453 4.320420 2.551546 1.524045 7 O 5.378126 4.407930 5.023451 2.975366 2.455399 8 C 5.653782 4.957070 5.787627 3.459480 3.394627 9 C 6.064250 5.261181 5.995854 3.776638 3.529055 10 O 5.407403 4.364892 4.904686 2.977910 2.418750 11 H 7.125859 6.246712 6.893752 4.759849 4.276453 12 H 6.051330 5.453598 6.288219 4.063702 4.139527 13 H 6.592154 5.952275 6.779700 4.479065 4.354754 14 H 4.954138 4.519280 5.507009 3.126571 3.546401 15 O 6.226076 4.866913 4.982330 3.707032 2.320843 16 C 7.512949 6.216835 6.399659 4.945786 3.680157 17 C 8.585000 7.190717 7.157184 6.084982 4.665386 18 H 9.557700 8.195817 8.214380 7.020518 5.653288 19 H 8.588332 7.191792 7.097038 6.176083 4.748832 20 H 8.630225 7.177677 7.001987 6.208292 4.731047 21 H 7.745078 6.498202 6.738519 5.189294 4.042003 22 H 7.687165 6.502541 6.825961 5.139960 4.051902 23 H 4.210249 2.814303 2.820080 2.158732 1.090354 24 H 4.234327 2.780958 2.710861 2.157579 1.090287 25 H 2.816051 2.120839 3.059860 1.096269 2.167279 26 H 2.746462 2.128515 3.118246 1.095677 2.171264 27 H 1.088353 2.146607 2.523182 3.494871 4.692202 28 H 1.094380 2.146691 3.039709 2.897501 4.254353 29 H 1.093090 2.164041 3.149982 2.785969 4.241114 6 7 8 9 10 6 C 0.000000 7 O 1.428291 0.000000 8 C 2.336205 1.424498 0.000000 9 C 2.329956 2.313250 1.523584 0.000000 10 O 1.424694 2.276018 2.308926 1.426423 0.000000 11 H 2.879818 2.843466 2.182833 1.094620 2.081420 12 H 3.199405 3.230049 2.199415 1.090131 2.050874 13 H 3.191835 2.052371 1.090821 2.198759 3.228531 14 H 2.912765 2.076864 1.095317 2.181627 2.835979 15 O 1.386810 2.306254 3.374870 3.230238 2.341850 16 C 2.411911 2.871104 3.613440 3.294564 2.874777 17 C 3.682721 4.186706 5.077888 4.801996 4.273705 18 H 4.531722 4.883439 5.591181 5.248738 4.944617 19 H 3.943148 4.270099 5.351230 5.364340 4.827300 20 H 3.976126 4.782174 5.693267 5.234664 4.465638 21 H 2.720806 3.333588 3.711663 2.949246 2.605735 22 H 2.662720 2.531959 3.154889 3.173121 3.183382 23 H 2.124279 2.734489 3.943763 4.339647 3.337109 24 H 2.126328 3.366101 4.211722 3.993850 2.652276 25 H 2.796869 3.289759 3.360738 3.358624 2.658965 26 H 2.824680 2.685271 3.073277 3.809688 3.375898 27 H 6.012818 6.364623 6.712347 7.065250 6.310780 28 H 5.341001 5.309161 5.572772 6.242622 5.759593 29 H 5.247392 5.492421 5.503190 5.770253 5.242731 11 12 13 14 15 11 H 0.000000 12 H 1.780469 0.000000 13 H 2.412876 2.824703 0.000000 14 H 3.056182 2.411337 1.781169 0.000000 15 O 3.358998 4.203220 3.971418 4.151514 0.000000 16 C 2.944689 4.318335 3.887506 4.610122 1.431949 17 C 4.376512 5.805929 5.269809 6.064658 2.380133 18 H 4.615975 6.220862 5.613341 6.642008 3.334761 19 H 5.054207 6.419481 5.497480 6.284459 2.645585 20 H 4.882397 6.158413 6.038936 6.619233 2.636567 21 H 2.415465 3.834838 4.028628 4.702564 2.069904 22 H 2.750687 4.242096 3.153572 4.210329 2.072383 23 H 4.993085 5.062390 4.762822 4.128176 2.485468 24 H 4.659119 4.514955 5.197612 4.413515 2.546763 25 H 4.402853 3.377246 4.430962 2.943058 4.059975 26 H 4.800177 4.125061 3.966269 2.553532 4.042511 27 H 8.115592 7.042011 7.662120 6.038048 7.012822 28 H 7.298876 6.284681 6.396946 4.793064 6.463601 29 H 6.856111 5.568329 6.451760 4.719283 6.457508 16 17 18 19 20 16 C 0.000000 17 C 1.515612 0.000000 18 H 2.150879 1.092652 0.000000 19 H 2.158519 1.091359 1.772205 0.000000 20 H 2.158533 1.091442 1.771633 1.770065 0.000000 21 H 1.094380 2.159652 2.496233 3.068378 2.504772 22 H 1.094038 2.161033 2.503474 2.501655 3.069242 23 H 3.873895 4.613084 5.651124 4.446599 4.718602 24 H 3.890720 4.708113 5.716100 4.905757 4.522800 25 H 5.145674 6.405936 7.266262 6.666997 6.500132 26 H 5.161581 6.357826 7.240638 6.354858 6.653081 27 H 8.352457 9.334666 10.342401 9.309296 9.293483 28 H 7.706373 8.795712 9.747025 8.707073 8.961195 29 H 7.649307 8.835819 9.753287 8.958667 8.890723 21 22 23 24 25 21 H 0.000000 22 H 1.780499 0.000000 23 H 4.483366 4.182659 0.000000 24 H 4.100509 4.511183 1.749517 0.000000 25 H 5.161847 5.362437 3.071383 2.533118 0.000000 26 H 5.501639 5.124724 2.519241 3.073195 1.748250 27 H 8.593042 8.598896 4.883192 4.835275 3.747166 28 H 8.033887 7.736936 4.381565 4.787986 3.293008 29 H 7.740801 7.809148 4.755495 4.513664 2.589122 26 27 28 29 26 H 0.000000 27 H 3.770448 0.000000 28 H 2.638628 1.779181 0.000000 29 H 2.969838 1.787423 1.758681 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 -4.451148 0.271315 0.129391 2 6 0 -3.208167 -0.582624 -0.027943 3 8 0 -3.280570 -1.780519 -0.186397 4 6 0 -1.878272 0.151355 0.030060 5 6 0 -0.668006 -0.768720 -0.016145 6 6 0 0.666367 -0.032454 -0.007529 7 8 0 0.805055 0.834571 1.118991 8 6 0 0.837229 2.191588 0.686946 9 6 0 1.264716 2.085768 -0.771602 10 8 0 0.774144 0.802880 -1.156595 11 1 0 2.352692 2.131643 -0.882938 12 1 0 0.807085 2.837093 -1.415396 13 1 0 1.546949 2.738711 1.308915 14 1 0 -0.153863 2.646830 0.787994 15 8 0 1.638635 -1.020586 0.031635 16 6 0 3.008617 -0.607689 -0.024441 17 6 0 3.868960 -1.844798 0.138191 18 1 0 4.926556 -1.574429 0.090444 19 1 0 3.677748 -2.324702 1.099541 20 1 0 3.661444 -2.566494 -0.653856 21 1 0 3.202510 -0.126938 -0.988263 22 1 0 3.207071 0.110917 0.776272 23 1 0 -0.673671 -1.448200 0.836584 24 1 0 -0.697962 -1.389729 -0.911787 25 1 0 -1.861271 0.858069 -0.807838 26 1 0 -1.873194 0.764820 0.937882 27 1 0 -5.338964 -0.325936 -0.069572 28 1 0 -4.501180 0.661204 1.150739 29 1 0 -4.421829 1.133913 -0.541363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543678 0.4240250 0.3538465 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 875.1674161595 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.26D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000034 0.000026 0.000026 Ang= 0.01 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. SCF Done: E(RB3LYP) = -653.684232895 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0040 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 -0.000021937 -0.000038857 0.000009774 2 6 -0.000004763 0.000016842 0.000002658 3 8 0.000004520 0.000011514 0.000002265 4 6 -0.000017170 -0.000049619 -0.000084314 5 6 -0.000023052 0.000007043 0.000066418 6 6 0.000091328 0.000035091 0.000004415 7 8 -0.000081538 0.000016692 -0.000071496 8 6 0.000082610 -0.000070299 0.000055401 9 6 0.000142108 0.000040117 0.000037318 10 8 -0.000135566 -0.000000824 -0.000019937 11 1 -0.000013977 0.000009513 -0.000008049 12 1 -0.000009560 -0.000004917 0.000009315 13 1 -0.000000584 0.000016942 -0.000008114 14 1 -0.000014449 -0.000006339 -0.000003305 15 8 -0.000024443 -0.000029281 -0.000010805 16 6 -0.000003932 0.000036168 -0.000006738 17 6 0.000002614 0.000005246 0.000006423 18 1 0.000008048 -0.000003721 -0.000005350 19 1 -0.000005843 0.000009260 0.000003932 20 1 -0.000008490 -0.000011575 -0.000001018 21 1 0.000008399 -0.000023894 -0.000003283 22 1 0.000010910 -0.000003029 0.000010815 23 1 -0.000015273 0.000006272 -0.000005187 24 1 -0.000009996 -0.000019925 -0.000013540 25 1 0.000020037 0.000004586 0.000017417 26 1 -0.000000605 0.000027603 0.000015776 27 1 -0.000007702 0.000002599 -0.000010251 28 1 0.000011386 0.000014834 0.000002926 29 1 0.000016921 0.000001957 0.000006530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142108 RMS 0.000034734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114296 RMS 0.000015873 Search for a local minimum. Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -4.24D-07 DEPred=-3.18D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.64D-02 DXMaxT set to 4.33D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00022 0.00202 0.00252 0.00299 0.00308 Eigenvalues --- 0.00683 0.01340 0.01365 0.01562 0.02817 Eigenvalues --- 0.03388 0.03786 0.04636 0.04761 0.05139 Eigenvalues --- 0.05158 0.05341 0.05539 0.05581 0.05615 Eigenvalues --- 0.05675 0.06234 0.06820 0.07243 0.07854 Eigenvalues --- 0.08576 0.09165 0.09672 0.10171 0.11053 Eigenvalues --- 0.11109 0.11308 0.11871 0.12452 0.13141 Eigenvalues --- 0.13612 0.14834 0.15916 0.15998 0.16004 Eigenvalues --- 0.16010 0.16033 0.16099 0.16868 0.21789 Eigenvalues --- 0.21923 0.22405 0.23109 0.24598 0.25017 Eigenvalues --- 0.25283 0.27061 0.28276 0.28707 0.29015 Eigenvalues --- 0.30184 0.30630 0.30951 0.31515 0.31868 Eigenvalues --- 0.31894 0.31919 0.31938 0.31964 0.32040 Eigenvalues --- 0.32062 0.32097 0.32122 0.32148 0.32189 Eigenvalues --- 0.32201 0.32282 0.32302 0.34281 0.35825 Eigenvalues --- 0.39831 0.41411 0.43312 0.43611 0.57728 Eigenvalues --- 0.99888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.22962778D-07. DIIS inversion failure, remove point 10. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25614 -0.25614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00207482 RMS(Int)= 0.00000492 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86527 -0.00001 0.00000 -0.00002 -0.00002 2.86525 R2 2.05669 -0.00000 0.00001 0.00001 0.00002 2.05671 R3 2.06808 -0.00002 0.00004 -0.00003 0.00002 2.06810 R4 2.06564 -0.00001 -0.00003 0.00001 -0.00002 2.06562 R5 2.28751 0.00001 0.00000 0.00001 0.00001 2.28751 R6 2.87257 -0.00001 -0.00003 -0.00002 -0.00005 2.87253 R7 2.87426 0.00004 -0.00001 0.00006 0.00005 2.87431 R8 2.07165 -0.00001 0.00002 0.00002 0.00004 2.07169 R9 2.07053 -0.00003 -0.00000 -0.00005 -0.00005 2.07048 R10 2.88003 -0.00005 0.00002 -0.00004 -0.00001 2.88002 R11 2.06047 -0.00001 0.00002 0.00000 0.00002 2.06049 R12 2.06034 -0.00002 0.00000 -0.00002 -0.00002 2.06033 R13 2.69908 0.00003 0.00002 0.00011 0.00013 2.69921 R14 2.69228 0.00002 0.00005 0.00011 0.00017 2.69245 R15 2.62069 -0.00000 -0.00004 -0.00010 -0.00014 2.62055 R16 2.69191 -0.00010 0.00005 -0.00011 -0.00006 2.69185 R17 2.87916 0.00003 -0.00006 0.00001 -0.00004 2.87911 R18 2.06135 -0.00001 0.00000 0.00001 0.00001 2.06137 R19 2.06985 0.00000 -0.00000 0.00001 0.00001 2.06986 R20 2.69555 -0.00011 0.00005 -0.00012 -0.00007 2.69548 R21 2.06853 0.00000 0.00000 0.00002 0.00002 2.06855 R22 2.06005 -0.00001 0.00000 0.00001 0.00001 2.06006 R23 2.70599 -0.00001 0.00004 0.00007 0.00011 2.70611 R24 2.86409 0.00000 -0.00001 -0.00001 -0.00002 2.86407 R25 2.06808 -0.00003 0.00000 -0.00004 -0.00004 2.06804 R26 2.06743 -0.00001 -0.00000 -0.00001 -0.00002 2.06742 R27 2.06481 -0.00001 0.00001 -0.00000 0.00000 2.06482 R28 2.06237 -0.00001 0.00001 -0.00000 0.00000 2.06237 R29 2.06253 -0.00001 0.00001 -0.00001 -0.00000 2.06252 A1 1.91846 0.00001 0.00001 0.00005 0.00006 1.91852 A2 1.91237 0.00001 -0.00038 0.00010 -0.00029 1.91208 A3 1.93775 -0.00001 0.00037 -0.00010 0.00027 1.93802 A4 1.90585 -0.00001 -0.00025 0.00003 -0.00022 1.90564 A5 1.92064 -0.00001 0.00019 -0.00011 0.00008 1.92072 A6 1.86791 0.00001 0.00005 0.00004 0.00009 1.86801 A7 2.11985 0.00000 -0.00002 0.00001 -0.00001 2.11984 A8 2.02785 -0.00001 -0.00000 -0.00002 -0.00002 2.02783 A9 2.13548 0.00001 0.00002 0.00001 0.00003 2.13551 A10 1.98548 -0.00001 0.00002 -0.00001 0.00000 1.98548 A11 1.87096 -0.00000 -0.00016 -0.00019 -0.00034 1.87062 A12 1.88180 0.00002 0.00010 0.00021 0.00031 1.88211 A13 1.93307 -0.00000 -0.00005 -0.00012 -0.00016 1.93291 A14 1.93925 -0.00001 0.00007 0.00005 0.00013 1.93937 A15 1.84654 0.00000 0.00001 0.00006 0.00007 1.84661 A16 1.98698 0.00001 0.00002 0.00004 0.00006 1.98704 A17 1.92738 -0.00000 0.00000 -0.00004 -0.00003 1.92735 A18 1.92585 -0.00000 -0.00002 -0.00002 -0.00004 1.92581 A19 1.87673 -0.00001 -0.00001 -0.00005 -0.00006 1.87667 A20 1.87954 0.00000 0.00001 0.00005 0.00006 1.87960 A21 1.86226 0.00000 0.00000 0.00002 0.00002 1.86228 A22 1.96355 -0.00001 0.00002 -0.00004 -0.00002 1.96353 A23 1.92296 0.00002 -0.00004 0.00000 -0.00004 1.92292 A24 1.84395 0.00000 0.00000 0.00005 0.00005 1.84400 A25 1.84716 -0.00001 -0.00001 -0.00005 -0.00006 1.84710 A26 1.92003 0.00000 0.00001 0.00002 0.00003 1.92006 A27 1.96872 -0.00001 0.00002 0.00002 0.00004 1.96876 A28 1.91905 -0.00001 -0.00003 0.00002 -0.00001 1.91904 A29 1.80341 0.00001 -0.00003 0.00002 -0.00001 1.80340 A30 1.89607 0.00000 -0.00000 0.00009 0.00009 1.89616 A31 1.92572 0.00000 -0.00001 0.00001 -0.00000 1.92572 A32 1.98027 -0.00001 0.00003 -0.00007 -0.00005 1.98023 A33 1.95095 0.00000 -0.00001 0.00001 0.00000 1.95095 A34 1.90461 -0.00001 0.00002 -0.00005 -0.00003 1.90458 A35 1.79707 0.00001 -0.00003 0.00007 0.00004 1.79712 A36 1.95340 -0.00001 -0.00001 -0.00005 -0.00005 1.95334 A37 1.98199 -0.00000 0.00003 -0.00003 -0.00000 1.98199 A38 1.93058 0.00001 -0.00002 0.00001 -0.00000 1.93058 A39 1.89240 -0.00000 -0.00000 0.00008 0.00008 1.89247 A40 1.90529 -0.00001 0.00002 -0.00007 -0.00005 1.90524 A41 1.91310 -0.00000 -0.00005 0.00001 -0.00004 1.91306 A42 2.05351 0.00001 0.00000 0.00002 0.00003 2.05354 A43 1.87919 0.00001 -0.00002 -0.00001 -0.00002 1.87916 A44 1.90780 -0.00000 -0.00003 -0.00002 -0.00005 1.90775 A45 1.91164 -0.00000 -0.00001 -0.00004 -0.00005 1.91159 A46 1.93104 -0.00000 0.00001 0.00001 0.00002 1.93106 A47 1.93332 -0.00001 0.00001 -0.00000 0.00001 1.93333 A48 1.90064 0.00000 0.00003 0.00006 0.00009 1.90073 A49 1.92067 0.00000 0.00001 0.00001 0.00002 1.92069 A50 1.93263 0.00000 0.00000 0.00002 0.00002 1.93265 A51 1.93256 0.00000 -0.00000 0.00002 0.00002 1.93258 A52 1.89324 -0.00000 -0.00000 -0.00004 -0.00004 1.89320 A53 1.89224 -0.00000 -0.00001 -0.00001 -0.00001 1.89223 A54 1.89143 -0.00000 0.00000 -0.00000 -0.00000 1.89142 D1 -0.14489 -0.00000 -0.00416 0.00066 -0.00350 -0.14839 D2 3.00032 -0.00000 -0.00400 0.00047 -0.00353 2.99679 D3 1.94952 -0.00000 -0.00469 0.00078 -0.00391 1.94561 D4 -1.18845 -0.00000 -0.00453 0.00060 -0.00394 -1.19239 D5 -2.27412 0.00001 -0.00464 0.00083 -0.00381 -2.27793 D6 0.87109 0.00001 -0.00449 0.00064 -0.00384 0.86725 D7 3.05673 -0.00000 -0.00187 -0.00136 -0.00324 3.05350 D8 -1.08332 -0.00002 -0.00203 -0.00166 -0.00369 -1.08701 D9 0.89774 -0.00001 -0.00205 -0.00158 -0.00363 0.89412 D10 -0.08121 -0.00000 -0.00171 -0.00155 -0.00327 -0.08447 D11 2.06192 -0.00002 -0.00187 -0.00185 -0.00372 2.05820 D12 -2.24020 -0.00001 -0.00189 -0.00177 -0.00366 -2.24385 D13 3.10609 -0.00000 -0.00028 -0.00022 -0.00050 3.10560 D14 -1.06406 -0.00001 -0.00028 -0.00028 -0.00056 -1.06462 D15 0.99055 -0.00001 -0.00029 -0.00030 -0.00058 0.98996 D16 0.99741 0.00001 -0.00006 0.00012 0.00007 0.99748 D17 3.11044 0.00000 -0.00006 0.00006 0.00000 3.11044 D18 -1.11814 0.00000 -0.00006 0.00004 -0.00002 -1.11816 D19 -1.04962 0.00001 -0.00008 0.00009 0.00000 -1.04962 D20 1.06341 0.00000 -0.00008 0.00002 -0.00006 1.06335 D21 3.11802 0.00000 -0.00009 0.00001 -0.00008 3.11793 D22 0.98292 -0.00000 -0.00002 0.00009 0.00007 0.98299 D23 -1.07366 0.00000 0.00001 0.00017 0.00018 -1.07348 D24 3.07812 -0.00000 0.00001 0.00011 0.00012 3.07825 D25 -1.15813 0.00000 -0.00002 0.00014 0.00012 -1.15801 D26 3.06847 0.00001 0.00001 0.00023 0.00023 3.06870 D27 0.93707 -0.00000 0.00000 0.00017 0.00018 0.93725 D28 3.12407 -0.00000 -0.00003 0.00012 0.00010 3.12416 D29 1.06749 0.00000 0.00000 0.00021 0.00021 1.06770 D30 -1.06391 -0.00000 -0.00000 0.00015 0.00015 -1.06376 D31 -1.98270 -0.00000 0.00012 0.00009 0.00022 -1.98248 D32 0.11816 0.00001 0.00008 0.00004 0.00012 0.11828 D33 2.24986 -0.00000 0.00010 0.00005 0.00015 2.25001 D34 2.35005 -0.00001 0.00009 -0.00020 -0.00011 2.34994 D35 0.22293 -0.00000 0.00009 -0.00012 -0.00003 0.22290 D36 -1.87730 0.00000 0.00007 -0.00012 -0.00004 -1.87735 D37 3.08456 0.00001 -0.00004 -0.00019 -0.00023 3.08434 D38 -1.07508 -0.00000 0.00000 -0.00021 -0.00021 -1.07528 D39 0.98284 -0.00001 0.00000 -0.00024 -0.00024 0.98260 D40 -0.38226 0.00001 -0.00022 0.00005 -0.00016 -0.38242 D41 -2.49020 0.00001 -0.00023 0.00008 -0.00015 -2.49035 D42 1.70578 0.00001 -0.00025 0.00008 -0.00017 1.70561 D43 0.49510 0.00001 0.00026 -0.00009 0.00017 0.49527 D44 -1.57873 -0.00001 0.00030 -0.00013 0.00017 -1.57856 D45 2.53741 0.00001 0.00026 0.00003 0.00028 2.53770 D46 2.54483 0.00001 0.00026 -0.00001 0.00025 2.54508 D47 0.47100 -0.00000 0.00030 -0.00004 0.00025 0.47125 D48 -1.69605 0.00001 0.00025 0.00011 0.00037 -1.69568 D49 -1.57551 -0.00000 0.00030 -0.00013 0.00017 -1.57533 D50 2.63385 -0.00001 0.00034 -0.00016 0.00018 2.63403 D51 0.46680 0.00000 0.00029 -0.00000 0.00029 0.46709 D52 -0.44665 0.00001 -0.00022 0.00014 -0.00008 -0.44673 D53 1.64302 0.00001 -0.00025 0.00013 -0.00012 1.64290 D54 -2.55150 0.00000 -0.00024 0.00010 -0.00014 -2.55164 D55 3.06855 0.00001 -0.00031 0.00074 0.00043 3.06898 D56 -1.11607 0.00001 -0.00031 0.00073 0.00041 -1.11565 D57 0.96501 0.00002 -0.00030 0.00077 0.00047 0.96547 D58 3.13111 0.00000 -0.00005 0.00014 0.00008 3.13119 D59 -1.05908 0.00000 -0.00005 0.00011 0.00006 -1.05902 D60 1.03941 0.00000 -0.00005 0.00012 0.00008 1.03948 D61 1.04727 0.00000 -0.00002 0.00016 0.00015 1.04742 D62 3.14027 -0.00000 -0.00001 0.00013 0.00012 3.14039 D63 -1.04443 -0.00000 -0.00001 0.00015 0.00014 -1.04429 D64 -1.06224 0.00000 -0.00007 0.00008 0.00001 -1.06224 D65 1.03075 -0.00000 -0.00007 0.00005 -0.00002 1.03073 D66 3.12924 0.00000 -0.00007 0.00007 0.00000 3.12924 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012238 0.001800 NO RMS Displacement 0.002075 0.001200 NO Predicted change in Energy=-1.114881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111051 -0.002554 0.064097 2 6 0 0.051283 -0.028883 1.578916 3 8 0 1.058158 -0.037114 2.250814 4 6 0 -1.338132 -0.049041 2.195155 5 6 0 -1.335042 -0.197420 3.708916 6 6 0 -2.724770 -0.167992 4.333803 7 8 0 -3.590963 -1.163750 3.787553 8 6 0 -4.649821 -0.543255 3.064432 9 6 0 -4.701034 0.861208 3.652734 10 8 0 -3.355377 1.082306 4.070949 11 1 0 -5.384612 0.922337 4.505493 12 1 0 -4.966494 1.628792 2.925589 13 1 0 -5.564451 -1.115329 3.225949 14 1 0 -4.421034 -0.527176 1.993393 15 8 0 -2.531278 -0.398225 5.687533 16 6 0 -3.680654 -0.352875 6.540487 17 6 0 -3.232439 -0.734708 7.937038 18 1 0 -4.080944 -0.702334 8.624704 19 1 0 -2.817443 -1.744036 7.947174 20 1 0 -2.468249 -0.044927 8.299610 21 1 0 -4.097612 0.658907 6.532270 22 1 0 -4.437650 -1.051206 6.171445 23 1 0 -0.864808 -1.137679 3.998203 24 1 0 -0.748947 0.599864 4.166668 25 1 0 -1.838081 0.879946 1.897011 26 1 0 -1.904142 -0.858144 1.720359 27 1 0 1.136355 0.157829 -0.263870 28 1 0 -0.248566 -0.956722 -0.333302 29 1 0 -0.538326 0.777968 -0.340765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516226 0.000000 3 O 2.383261 1.210500 0.000000 4 C 2.577538 1.520076 2.396965 0.000000 5 C 3.926049 2.546999 2.806984 1.521018 0.000000 6 C 5.128317 3.913467 4.320476 2.551612 1.524038 7 O 5.377491 4.408170 5.024460 2.975492 2.455434 8 C 5.653342 4.956987 5.787847 3.459361 3.394514 9 C 6.064698 5.260941 5.995052 3.776533 3.528987 10 O 5.408133 4.364666 4.903599 2.977890 2.418785 11 H 7.126271 6.246490 6.892997 4.759752 4.276378 12 H 6.052346 5.453394 6.287050 4.063702 4.139577 13 H 6.591427 5.952273 6.780293 4.478982 4.354735 14 H 4.953504 4.519038 5.507083 3.126276 3.546139 15 O 6.225873 4.866906 4.982518 3.707051 2.320825 16 C 7.512881 6.216874 6.399792 4.945870 3.680198 17 C 8.584764 7.190740 7.157444 6.085044 4.665385 18 H 9.557537 8.195851 8.214582 7.020606 5.653308 19 H 8.587884 7.192083 7.098055 6.176333 4.748934 20 H 8.630079 7.177467 7.001681 6.208184 4.730950 21 H 7.745168 6.497854 6.737749 5.189073 4.041833 22 H 7.687006 6.502845 6.826685 5.140256 4.052059 23 H 4.209276 2.814534 2.821774 2.158738 1.090365 24 H 4.234807 2.780675 2.709587 2.157563 1.090278 25 H 2.817357 2.120579 3.058493 1.096293 2.167202 26 H 2.745222 2.128701 3.119406 1.095649 2.171356 27 H 1.088362 2.146649 2.523441 3.494666 4.692231 28 H 1.094389 2.146479 3.038233 2.898989 4.253998 29 H 1.093077 2.164214 3.151095 2.784695 4.240997 6 7 8 9 10 6 C 0.000000 7 O 1.428360 0.000000 8 C 2.336225 1.424465 0.000000 9 C 2.329963 2.313199 1.523561 0.000000 10 O 1.424782 2.276089 2.308920 1.426387 0.000000 11 H 2.879766 2.843303 2.182781 1.094630 2.081397 12 H 3.199504 3.230071 2.199397 1.090134 2.050901 13 H 3.191955 2.052413 1.090827 2.198712 3.228565 14 H 2.912704 2.076838 1.095321 2.181610 2.835894 15 O 1.386734 2.306270 3.374895 3.230235 2.341891 16 C 2.411919 2.871273 3.613653 3.294585 2.874746 17 C 3.682690 4.186985 5.078181 4.801977 4.273558 18 H 4.531729 4.883750 5.591561 5.248777 4.944499 19 H 3.943217 4.270540 5.351697 5.364460 4.827288 20 H 3.976000 4.782353 5.693389 5.234488 4.465336 21 H 2.720609 3.333503 3.711607 2.949029 2.605433 22 H 2.662885 2.532289 3.155402 3.173422 3.183595 23 H 2.124236 2.734406 3.943551 4.339531 3.337148 24 H 2.126361 3.366172 4.211706 3.993923 2.652431 25 H 2.796846 3.289900 3.360693 3.358483 2.658786 26 H 2.824858 2.685526 3.073180 3.809573 3.375900 27 H 6.012740 6.364600 6.711851 7.064675 6.310386 28 H 5.341867 5.309984 5.575536 6.246425 5.762581 29 H 5.246614 5.489250 5.499581 5.769150 5.243245 11 12 13 14 15 11 H 0.000000 12 H 1.780449 0.000000 13 H 2.412812 2.824530 0.000000 14 H 3.056177 2.411372 1.781158 0.000000 15 O 3.358960 4.203262 3.971620 4.151443 0.000000 16 C 2.944628 4.318318 3.887954 4.610272 1.432010 17 C 4.376431 5.805833 5.270437 6.064878 2.380152 18 H 4.615951 6.220792 5.614081 6.642337 3.334805 19 H 5.054213 6.419557 5.498299 6.284884 2.645577 20 H 4.882222 6.158138 6.039392 6.619238 2.636615 21 H 2.415282 3.834551 4.028807 4.702425 2.069906 22 H 2.750819 4.242363 3.154320 4.210820 2.072392 23 H 4.992959 5.062380 4.762722 4.127799 2.485508 24 H 4.659204 4.515161 5.197684 4.413339 2.546747 25 H 4.402710 3.377234 4.430918 2.942945 4.059840 26 H 4.800078 4.124976 3.966208 2.553200 4.042683 27 H 8.115067 7.041389 7.661630 6.037304 7.012840 28 H 7.302313 6.290000 6.399380 4.796614 6.463215 29 H 6.855184 5.567912 6.447321 4.714563 6.457218 16 17 18 19 20 16 C 0.000000 17 C 1.515602 0.000000 18 H 2.150887 1.092654 0.000000 19 H 2.158526 1.091360 1.772181 0.000000 20 H 2.158534 1.091440 1.771625 1.770062 0.000000 21 H 1.094360 2.159644 2.496304 3.068375 2.504735 22 H 1.094030 2.161024 2.503484 2.501659 3.069238 23 H 3.874031 4.613294 5.651333 4.446890 4.718817 24 H 3.890711 4.707920 5.715944 4.905586 4.522496 25 H 5.145560 6.405722 7.266079 6.667002 6.499675 26 H 5.161872 6.358200 7.241044 6.355482 6.653276 27 H 8.352465 9.334767 10.342478 9.309719 9.293410 28 H 7.706675 8.794960 9.746677 8.705474 8.960220 29 H 7.648834 8.835636 9.753003 8.957947 8.891448 21 22 23 24 25 21 H 0.000000 22 H 1.780536 0.000000 23 H 4.483328 4.182781 0.000000 24 H 4.100380 4.511285 1.749531 0.000000 25 H 5.161391 5.362639 3.071332 2.532983 0.000000 26 H 5.501566 5.125241 2.519312 3.073221 1.748293 27 H 8.592613 8.599103 4.883468 4.835228 3.746750 28 H 8.035016 7.737512 4.378863 4.787804 3.297606 29 H 7.740885 7.807655 4.754255 4.515865 2.589866 26 27 28 29 26 H 0.000000 27 H 3.770145 0.000000 28 H 2.639730 1.779058 0.000000 29 H 2.964886 1.787468 1.758739 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 -4.451015 0.270881 0.132337 2 6 0 -3.208143 -0.582552 -0.028481 3 8 0 -3.280633 -1.780060 -0.189813 4 6 0 -1.878288 0.151423 0.029828 5 6 0 -0.667988 -0.768694 -0.015490 6 6 0 0.666417 -0.032496 -0.007261 7 8 0 0.805013 0.835365 1.118715 8 6 0 0.837003 2.192052 0.685729 9 6 0 1.264711 2.085271 -0.772661 10 8 0 0.774256 0.802159 -1.156924 11 1 0 2.352720 2.131093 -0.883800 12 1 0 0.807254 2.836235 -1.417005 13 1 0 1.546530 2.739824 1.307357 14 1 0 -0.154191 2.647185 0.786310 15 8 0 1.638629 -1.020546 0.032639 16 6 0 3.008678 -0.607724 -0.023896 17 6 0 3.868957 -1.844821 0.139078 18 1 0 4.926573 -1.574561 0.091090 19 1 0 3.677877 -2.324356 1.100640 20 1 0 3.661293 -2.566810 -0.652660 21 1 0 3.202345 -0.127418 -0.987962 22 1 0 3.207287 0.111169 0.776510 23 1 0 -0.673767 -1.447459 0.837821 24 1 0 -0.697901 -1.390437 -0.910614 25 1 0 -1.861053 0.857384 -0.808731 26 1 0 -1.873458 0.765641 0.937109 27 1 0 -5.338870 -0.325002 -0.070566 28 1 0 -4.501771 0.654837 1.155904 29 1 0 -4.420990 1.137286 -0.533439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543273 0.4240152 0.3538560 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 875.1647653023 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.26D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000069 0.000006 -0.000003 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.684233119 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0040 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 -0.000011040 -0.000028442 0.000002818 2 6 0.000008428 0.000011907 0.000000425 3 8 -0.000001109 0.000008334 0.000001119 4 6 -0.000022612 -0.000037313 -0.000059285 5 6 -0.000017492 0.000001958 0.000057198 6 6 0.000059126 0.000055544 -0.000043137 7 8 -0.000060600 0.000021860 -0.000048151 8 6 0.000073762 -0.000065720 0.000040971 9 6 0.000115098 0.000048686 0.000040764 10 8 -0.000108208 -0.000031686 -0.000007854 11 1 -0.000012115 0.000009826 -0.000009892 12 1 -0.000002067 -0.000003837 0.000009018 13 1 0.000006546 0.000012116 -0.000003972 14 1 -0.000015752 -0.000004648 -0.000003523 15 8 -0.000037034 -0.000027285 0.000022244 16 6 0.000023836 0.000024609 -0.000022301 17 6 0.000003809 0.000001325 0.000014207 18 1 0.000006975 -0.000001542 -0.000008519 19 1 -0.000005234 0.000010034 0.000001340 20 1 -0.000007539 -0.000010614 -0.000001994 21 1 0.000001211 -0.000019702 -0.000003678 22 1 0.000004460 0.000000514 0.000008592 23 1 -0.000013756 0.000006573 -0.000002360 24 1 -0.000010802 -0.000019088 -0.000012756 25 1 0.000014283 -0.000000721 0.000012588 26 1 -0.000000844 0.000024036 0.000011537 27 1 -0.000008379 0.000000860 -0.000004615 28 1 0.000005507 0.000014664 0.000002955 29 1 0.000011545 -0.000002247 0.000006262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115098 RMS 0.000029451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103373 RMS 0.000014180 Search for a local minimum. Step number 15 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.24D-07 DEPred=-1.11D-07 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.28D-02 DXMaxT set to 4.33D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00021 0.00177 0.00249 0.00283 0.00306 Eigenvalues --- 0.00563 0.01277 0.01365 0.01505 0.02803 Eigenvalues --- 0.03361 0.03731 0.04547 0.04782 0.05125 Eigenvalues --- 0.05165 0.05339 0.05540 0.05612 0.05667 Eigenvalues --- 0.05690 0.06063 0.06786 0.07231 0.07808 Eigenvalues --- 0.08588 0.09340 0.09633 0.10240 0.11050 Eigenvalues --- 0.11104 0.11318 0.11910 0.12444 0.13112 Eigenvalues --- 0.13606 0.14867 0.15825 0.15998 0.16003 Eigenvalues --- 0.16008 0.16050 0.16082 0.16678 0.21785 Eigenvalues --- 0.21930 0.22427 0.23271 0.24584 0.24979 Eigenvalues --- 0.25185 0.27052 0.28413 0.28918 0.29454 Eigenvalues --- 0.30381 0.30626 0.30994 0.31665 0.31840 Eigenvalues --- 0.31901 0.31918 0.31938 0.31959 0.32048 Eigenvalues --- 0.32068 0.32099 0.32124 0.32149 0.32189 Eigenvalues --- 0.32199 0.32208 0.32313 0.35101 0.36597 Eigenvalues --- 0.39823 0.40630 0.43337 0.43764 0.48798 Eigenvalues --- 0.99904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.49363730D-07. DIIS inversion failure, remove point 10. 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 10 DidBck=F Rises=F RFO-DIIS coefs: 2.84873 -2.00000 0.15127 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00304036 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86525 -0.00001 -0.00003 -0.00001 -0.00005 2.86521 R2 2.05671 -0.00001 0.00003 -0.00001 0.00001 2.05672 R3 2.06810 -0.00002 0.00001 -0.00001 -0.00001 2.06809 R4 2.06562 -0.00001 -0.00002 -0.00002 -0.00004 2.06558 R5 2.28751 -0.00000 0.00001 -0.00000 0.00001 2.28752 R6 2.87253 0.00000 -0.00007 0.00002 -0.00005 2.87248 R7 2.87431 0.00002 0.00010 0.00002 0.00012 2.87443 R8 2.07169 -0.00001 0.00007 -0.00002 0.00005 2.07174 R9 2.07048 -0.00002 -0.00010 -0.00002 -0.00012 2.07036 R10 2.88002 -0.00005 -0.00004 -0.00011 -0.00015 2.87987 R11 2.06049 -0.00001 0.00003 -0.00001 0.00001 2.06050 R12 2.06033 -0.00002 -0.00003 -0.00004 -0.00007 2.06026 R13 2.69921 0.00001 0.00023 -0.00005 0.00018 2.69939 R14 2.69245 -0.00001 0.00028 -0.00013 0.00015 2.69259 R15 2.62055 0.00001 -0.00024 0.00009 -0.00015 2.62040 R16 2.69185 -0.00008 -0.00014 -0.00011 -0.00025 2.69160 R17 2.87911 0.00003 -0.00005 0.00012 0.00007 2.87919 R18 2.06137 -0.00001 0.00002 -0.00002 0.00000 2.06137 R19 2.06986 0.00000 0.00001 0.00001 0.00002 2.06988 R20 2.69548 -0.00010 -0.00015 -0.00014 -0.00030 2.69519 R21 2.06855 0.00000 0.00004 0.00000 0.00004 2.06859 R22 2.06006 -0.00001 0.00001 -0.00001 0.00001 2.06006 R23 2.70611 -0.00003 0.00019 -0.00013 0.00006 2.70616 R24 2.86407 0.00000 -0.00003 0.00002 -0.00001 2.86406 R25 2.06804 -0.00002 -0.00007 -0.00001 -0.00008 2.06796 R26 2.06742 -0.00001 -0.00003 0.00001 -0.00002 2.06740 R27 2.06482 -0.00001 0.00000 -0.00002 -0.00001 2.06480 R28 2.06237 -0.00001 0.00000 -0.00002 -0.00001 2.06236 R29 2.06252 -0.00001 -0.00001 -0.00001 -0.00002 2.06250 A1 1.91852 0.00001 0.00010 0.00001 0.00011 1.91863 A2 1.91208 0.00001 -0.00031 -0.00003 -0.00034 1.91174 A3 1.93802 -0.00001 0.00028 0.00002 0.00030 1.93832 A4 1.90564 -0.00000 -0.00025 -0.00001 -0.00026 1.90537 A5 1.92072 -0.00001 0.00003 0.00003 0.00006 1.92078 A6 1.86801 0.00000 0.00014 -0.00002 0.00012 1.86813 A7 2.11984 0.00001 -0.00001 0.00003 0.00002 2.11986 A8 2.02783 -0.00001 -0.00004 -0.00002 -0.00006 2.02776 A9 2.13551 0.00000 0.00005 -0.00001 0.00004 2.13555 A10 1.98548 -0.00001 -0.00001 -0.00004 -0.00004 1.98544 A11 1.87062 -0.00000 -0.00054 0.00000 -0.00054 1.87008 A12 1.88211 0.00001 0.00051 0.00005 0.00056 1.88267 A13 1.93291 -0.00000 -0.00028 -0.00002 -0.00029 1.93261 A14 1.93937 -0.00000 0.00019 0.00001 0.00020 1.93957 A15 1.84661 0.00000 0.00013 -0.00001 0.00011 1.84672 A16 1.98704 0.00000 0.00010 -0.00006 0.00004 1.98708 A17 1.92735 0.00000 -0.00007 0.00002 -0.00005 1.92730 A18 1.92581 -0.00000 -0.00007 0.00001 -0.00006 1.92575 A19 1.87667 -0.00001 -0.00011 -0.00002 -0.00013 1.87654 A20 1.87960 0.00000 0.00011 0.00004 0.00014 1.87975 A21 1.86228 0.00000 0.00003 0.00002 0.00006 1.86234 A22 1.96353 -0.00001 -0.00005 -0.00006 -0.00011 1.96342 A23 1.92292 0.00002 -0.00004 0.00013 0.00008 1.92301 A24 1.84400 0.00000 0.00010 -0.00002 0.00008 1.84409 A25 1.84710 -0.00000 -0.00011 0.00003 -0.00007 1.84703 A26 1.92006 -0.00000 0.00004 -0.00005 -0.00001 1.92005 A27 1.96876 -0.00001 0.00006 -0.00004 0.00002 1.96878 A28 1.91904 -0.00001 -0.00000 0.00003 0.00003 1.91907 A29 1.80340 0.00000 0.00000 0.00005 0.00005 1.80346 A30 1.89616 0.00000 0.00017 -0.00003 0.00014 1.89631 A31 1.92572 0.00000 0.00001 0.00007 0.00007 1.92579 A32 1.98023 -0.00000 -0.00010 -0.00005 -0.00015 1.98007 A33 1.95095 0.00000 0.00001 0.00003 0.00003 1.95099 A34 1.90458 -0.00001 -0.00007 -0.00006 -0.00013 1.90446 A35 1.79712 0.00000 0.00010 0.00002 0.00012 1.79724 A36 1.95334 -0.00000 -0.00010 0.00001 -0.00009 1.95326 A37 1.98199 0.00000 -0.00002 -0.00003 -0.00005 1.98193 A38 1.93058 0.00001 0.00001 0.00006 0.00007 1.93065 A39 1.89247 -0.00000 0.00014 0.00000 0.00014 1.89261 A40 1.90524 -0.00001 -0.00011 -0.00006 -0.00016 1.90508 A41 1.91306 0.00001 -0.00005 0.00011 0.00005 1.91311 A42 2.05354 0.00000 0.00005 -0.00005 0.00000 2.05354 A43 1.87916 0.00001 -0.00003 0.00003 -0.00001 1.87916 A44 1.90775 -0.00000 -0.00008 0.00005 -0.00002 1.90773 A45 1.91159 -0.00000 -0.00009 0.00004 -0.00006 1.91153 A46 1.93106 -0.00000 0.00003 -0.00002 0.00001 1.93107 A47 1.93333 -0.00001 0.00001 -0.00002 -0.00001 1.93331 A48 1.90073 0.00000 0.00016 -0.00007 0.00008 1.90082 A49 1.92069 -0.00000 0.00003 -0.00005 -0.00001 1.92068 A50 1.93265 0.00000 0.00003 -0.00000 0.00003 1.93269 A51 1.93258 0.00000 0.00003 0.00002 0.00005 1.93263 A52 1.89320 -0.00000 -0.00007 0.00001 -0.00006 1.89314 A53 1.89223 0.00000 -0.00002 0.00002 -0.00000 1.89222 A54 1.89142 -0.00000 -0.00001 0.00000 -0.00001 1.89141 D1 -0.14839 -0.00000 -0.00401 -0.00031 -0.00433 -0.15272 D2 2.99679 -0.00000 -0.00416 -0.00032 -0.00448 2.99231 D3 1.94561 0.00000 -0.00445 -0.00034 -0.00479 1.94082 D4 -1.19239 0.00000 -0.00460 -0.00034 -0.00494 -1.19733 D5 -2.27793 0.00000 -0.00430 -0.00037 -0.00467 -2.28260 D6 0.86725 0.00000 -0.00445 -0.00037 -0.00482 0.86243 D7 3.05350 -0.00000 -0.00488 -0.00027 -0.00514 3.04835 D8 -1.08701 -0.00001 -0.00562 -0.00031 -0.00593 -1.09294 D9 0.89412 -0.00000 -0.00549 -0.00030 -0.00579 0.88832 D10 -0.08447 -0.00000 -0.00503 -0.00027 -0.00530 -0.08977 D11 2.05820 -0.00001 -0.00577 -0.00031 -0.00608 2.05212 D12 -2.24385 -0.00000 -0.00564 -0.00030 -0.00595 -2.24980 D13 3.10560 -0.00000 -0.00075 -0.00001 -0.00077 3.10483 D14 -1.06462 -0.00001 -0.00087 -0.00007 -0.00094 -1.06557 D15 0.98996 -0.00001 -0.00091 -0.00003 -0.00094 0.98902 D16 0.99748 0.00001 0.00016 0.00002 0.00018 0.99766 D17 3.11044 0.00000 0.00004 -0.00004 -0.00000 3.11044 D18 -1.11816 0.00000 -0.00000 0.00001 0.00001 -1.11815 D19 -1.04962 0.00001 0.00006 0.00004 0.00010 -1.04952 D20 1.06335 0.00000 -0.00006 -0.00002 -0.00008 1.06327 D21 3.11793 0.00000 -0.00010 0.00003 -0.00007 3.11786 D22 0.98299 0.00000 0.00014 -0.00007 0.00007 0.98306 D23 -1.07348 -0.00000 0.00033 -0.00016 0.00017 -1.07331 D24 3.07825 -0.00000 0.00022 -0.00017 0.00006 3.07831 D25 -1.15801 0.00000 0.00024 -0.00004 0.00020 -1.15782 D26 3.06870 0.00000 0.00043 -0.00013 0.00030 3.06900 D27 0.93725 -0.00000 0.00032 -0.00014 0.00018 0.93743 D28 3.12416 0.00000 0.00020 -0.00007 0.00013 3.12429 D29 1.06770 -0.00000 0.00039 -0.00016 0.00023 1.06792 D30 -1.06376 -0.00000 0.00028 -0.00017 0.00011 -1.06365 D31 -1.98248 -0.00000 0.00033 -0.00023 0.00010 -1.98237 D32 0.11828 0.00001 0.00018 -0.00008 0.00010 0.11838 D33 2.25001 -0.00000 0.00021 -0.00014 0.00007 2.25008 D34 2.34994 -0.00001 -0.00026 -0.00015 -0.00041 2.34953 D35 0.22290 -0.00000 -0.00011 -0.00017 -0.00028 0.22262 D36 -1.87735 0.00000 -0.00012 -0.00011 -0.00024 -1.87758 D37 3.08434 0.00001 -0.00040 0.00015 -0.00025 3.08408 D38 -1.07528 -0.00000 -0.00038 0.00004 -0.00034 -1.07562 D39 0.98260 -0.00001 -0.00045 0.00003 -0.00042 0.98218 D40 -0.38242 0.00000 -0.00017 0.00032 0.00014 -0.38228 D41 -2.49035 0.00001 -0.00014 0.00036 0.00023 -2.49013 D42 1.70561 0.00001 -0.00016 0.00041 0.00025 1.70586 D43 0.49527 0.00000 0.00016 -0.00042 -0.00026 0.49501 D44 -1.57856 -0.00000 0.00014 -0.00051 -0.00037 -1.57893 D45 2.53770 0.00001 0.00037 -0.00042 -0.00005 2.53765 D46 2.54508 0.00000 0.00031 -0.00044 -0.00013 2.54495 D47 0.47125 -0.00000 0.00029 -0.00053 -0.00024 0.47101 D48 -1.69568 0.00001 0.00053 -0.00044 0.00008 -1.69560 D49 -1.57533 -0.00000 0.00015 -0.00054 -0.00039 -1.57573 D50 2.63403 -0.00001 0.00013 -0.00063 -0.00050 2.63352 D51 0.46709 -0.00000 0.00036 -0.00054 -0.00018 0.46692 D52 -0.44673 0.00001 -0.00002 0.00038 0.00036 -0.44637 D53 1.64290 0.00001 -0.00007 0.00043 0.00036 1.64326 D54 -2.55164 0.00000 -0.00011 0.00040 0.00029 -2.55134 D55 3.06898 0.00001 0.00098 0.00052 0.00150 3.07047 D56 -1.11565 0.00001 0.00095 0.00054 0.00150 -1.11416 D57 0.96547 0.00001 0.00104 0.00051 0.00155 0.96702 D58 3.13119 0.00000 0.00018 0.00005 0.00023 3.13142 D59 -1.05902 0.00000 0.00014 0.00003 0.00017 -1.05886 D60 1.03948 0.00000 0.00017 0.00004 0.00021 1.03969 D61 1.04742 -0.00000 0.00028 -0.00002 0.00026 1.04767 D62 3.14039 -0.00000 0.00023 -0.00004 0.00019 3.14058 D63 -1.04429 -0.00000 0.00026 -0.00003 0.00024 -1.04405 D64 -1.06224 0.00000 0.00005 0.00010 0.00015 -1.06208 D65 1.03073 0.00000 0.00001 0.00008 0.00009 1.03082 D66 3.12924 0.00000 0.00004 0.00009 0.00013 3.12937 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.017625 0.001800 NO RMS Displacement 0.003040 0.001200 NO Predicted change in Energy=-1.735222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110995 -0.005445 0.064178 2 6 0 0.051155 -0.026270 1.579055 3 8 0 1.057973 -0.029369 2.251088 4 6 0 -1.338278 -0.047539 2.195152 5 6 0 -1.335192 -0.197396 3.708830 6 6 0 -2.724791 -0.168042 4.333818 7 8 0 -3.591327 -1.163106 3.786600 8 6 0 -4.649855 -0.541726 3.064016 9 6 0 -4.700608 0.862365 3.653347 10 8 0 -3.355153 1.082701 4.072082 11 1 0 -5.384496 0.923104 4.505910 12 1 0 -4.965759 1.630531 2.926700 13 1 0 -5.564795 -1.113434 3.225075 14 1 0 -4.421175 -0.524980 1.992953 15 8 0 -2.531403 -0.399576 5.687261 16 6 0 -3.680741 -0.354259 6.540316 17 6 0 -3.232297 -0.735524 7.936942 18 1 0 -4.080798 -0.703381 8.624613 19 1 0 -2.816870 -1.744663 7.947365 20 1 0 -2.468421 -0.045329 8.299352 21 1 0 -4.097935 0.657378 6.531796 22 1 0 -4.437517 -1.052961 6.171551 23 1 0 -0.865464 -1.138219 3.997132 24 1 0 -0.748633 0.599111 4.167250 25 1 0 -1.837784 0.882113 1.898240 26 1 0 -1.904628 -0.855771 1.719426 27 1 0 1.135190 0.160750 -0.264383 28 1 0 -0.241545 -0.963916 -0.329177 29 1 0 -0.543869 0.768641 -0.344130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516202 0.000000 3 O 2.383257 1.210504 0.000000 4 C 2.577443 1.520049 2.396972 0.000000 5 C 3.925785 2.546994 2.807219 1.521081 0.000000 6 C 5.128152 3.913399 4.320450 2.551633 1.523961 7 O 5.376225 4.408324 5.025847 2.975471 2.455359 8 C 5.652639 4.956844 5.788148 3.459146 3.394310 9 C 6.065208 5.260381 5.993561 3.776178 3.528767 10 O 5.409394 4.364394 4.901877 2.977935 2.418852 11 H 7.126824 6.246127 6.891795 4.759584 4.276415 12 H 6.053419 5.452574 6.284669 4.063213 4.139331 13 H 6.590410 5.952328 6.781217 4.478876 4.354617 14 H 4.952843 4.519043 5.507569 3.126194 3.546102 15 O 6.225485 4.866859 4.982765 3.707061 2.320773 16 C 7.512609 6.216811 6.399878 4.945873 3.680153 17 C 8.584349 7.190746 7.157794 6.085129 4.665354 18 H 9.557159 8.195816 8.214808 7.020649 5.653256 19 H 8.587311 7.192622 7.099592 6.176926 4.749167 20 H 8.629778 7.177117 7.001228 6.207937 4.730774 21 H 7.744967 6.497074 6.736428 5.188362 4.041352 22 H 7.686759 6.503330 6.827751 5.140809 4.052335 23 H 4.207704 2.814909 2.824505 2.158765 1.090371 24 H 4.235522 2.780201 2.707488 2.157546 1.090240 25 H 2.819447 2.120172 3.056257 1.096319 2.167066 26 H 2.743290 2.129052 3.121315 1.095585 2.171507 27 H 1.088369 2.146712 2.523827 3.494387 4.692278 28 H 1.094385 2.146206 3.036426 2.900828 4.253129 29 H 1.093056 2.164389 3.152440 2.783018 4.240979 6 7 8 9 10 6 C 0.000000 7 O 1.428455 0.000000 8 C 2.336217 1.424333 0.000000 9 C 2.329943 2.313178 1.523600 0.000000 10 O 1.424858 2.276165 2.308942 1.426231 0.000000 11 H 2.879974 2.843438 2.182770 1.094649 2.081325 12 H 3.199497 3.230000 2.199397 1.090137 2.050870 13 H 3.191975 2.052403 1.090828 2.198640 3.228460 14 H 2.912863 2.076782 1.095332 2.181678 2.836162 15 O 1.386656 2.306280 3.374827 3.230286 2.341904 16 C 2.411878 2.871442 3.613722 3.294676 2.874551 17 C 3.682677 4.187728 5.078626 4.801913 4.272959 18 H 4.531696 4.884393 5.591976 5.248734 4.943905 19 H 3.943594 4.271996 5.352942 5.365040 4.827169 20 H 3.975707 4.782809 5.693312 5.233730 4.464141 21 H 2.719918 3.332703 3.710520 2.948000 2.604385 22 H 2.663415 2.533014 3.156458 3.174751 3.184390 23 H 2.124075 2.734094 3.943111 4.339222 3.337163 24 H 2.126374 3.366186 4.211670 3.993933 2.652708 25 H 2.796720 3.289945 3.360669 3.358058 2.658615 26 H 2.825010 2.685632 3.072917 3.809140 3.375898 27 H 6.012570 6.364198 6.711070 7.063810 6.310159 28 H 5.342606 5.310399 5.578997 6.251323 5.766652 29 H 5.245664 5.484668 5.494693 5.767763 5.244510 11 12 13 14 15 11 H 0.000000 12 H 1.780364 0.000000 13 H 2.412579 2.824397 0.000000 14 H 3.056124 2.411365 1.781088 0.000000 15 O 3.359347 4.203346 3.971577 4.151491 0.000000 16 C 2.945037 4.318434 3.888037 4.610412 1.432039 17 C 4.376641 5.805655 5.271153 6.065375 2.380164 18 H 4.616145 6.220652 5.614749 6.642786 3.334811 19 H 5.055027 6.420025 5.499961 6.286211 2.645529 20 H 4.881757 6.157157 6.039592 6.619213 2.636755 21 H 2.414552 3.833648 4.027637 4.701441 2.069883 22 H 2.752447 4.243728 3.155335 4.211855 2.072371 23 H 4.992951 5.062037 4.762394 4.127454 2.485454 24 H 4.659494 4.515190 5.197684 4.413469 2.546777 25 H 4.402362 3.376698 4.430950 2.943262 4.059619 26 H 4.799831 4.124286 3.966131 2.552890 4.042854 27 H 8.114382 7.040230 7.660918 6.036470 7.012840 28 H 7.306768 6.296832 6.402504 4.801485 6.462155 29 H 6.854081 5.567252 6.441361 4.708387 6.456988 16 17 18 19 20 16 C 0.000000 17 C 1.515596 0.000000 18 H 2.150866 1.092647 0.000000 19 H 2.158537 1.091353 1.772130 0.000000 20 H 2.158556 1.091428 1.771606 1.770041 0.000000 21 H 1.094318 2.159616 2.496366 3.068349 2.504669 22 H 1.094021 2.161001 2.503391 2.501692 3.069234 23 H 3.874037 4.613694 5.651640 4.447483 4.719425 24 H 3.890709 4.707485 5.715583 4.905114 4.521862 25 H 5.145287 6.405259 7.265604 6.667119 6.498621 26 H 5.162080 6.358826 7.241584 6.356849 6.653578 27 H 8.352386 9.334880 10.342509 9.310326 9.293333 28 H 7.706470 8.793491 9.745670 8.703046 8.958475 29 H 7.648299 8.835515 9.752696 8.957239 8.892482 21 22 23 24 25 21 H 0.000000 22 H 1.780548 0.000000 23 H 4.483030 4.182695 0.000000 24 H 4.100280 4.511589 1.749544 0.000000 25 H 5.160293 5.363237 3.071237 2.532734 0.000000 26 H 5.500829 5.125996 2.519440 3.073247 1.748338 27 H 8.591873 8.599384 4.883692 4.835320 3.746449 28 H 8.035750 7.737802 4.374540 4.787279 3.304117 29 H 7.740938 7.805949 4.752483 4.519206 2.591393 26 27 28 29 26 H 0.000000 27 H 3.769523 0.000000 28 H 2.640893 1.778895 0.000000 29 H 2.957811 1.787492 1.758800 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 -4.450748 0.270163 0.136972 2 6 0 -3.208066 -0.582454 -0.029314 3 8 0 -3.280656 -1.779333 -0.195237 4 6 0 -1.878282 0.151559 0.029431 5 6 0 -0.667931 -0.768667 -0.014404 6 6 0 0.666441 -0.032562 -0.006809 7 8 0 0.804719 0.836697 1.118248 8 6 0 0.836688 2.192761 0.683745 9 6 0 1.264535 2.084399 -0.774528 10 8 0 0.774615 0.800851 -1.157436 11 1 0 2.352560 2.130546 -0.885568 12 1 0 0.807026 2.834625 -1.419699 13 1 0 1.546170 2.741389 1.304670 14 1 0 -0.154491 2.648072 0.783790 15 8 0 1.638622 -1.020474 0.034528 16 6 0 3.008690 -0.607691 -0.022555 17 6 0 3.868980 -1.844819 0.140066 18 1 0 4.926579 -1.574559 0.091889 19 1 0 3.678166 -2.324470 1.101615 20 1 0 3.661164 -2.566731 -0.651687 21 1 0 3.201956 -0.127410 -0.986666 22 1 0 3.207599 0.111138 0.777821 23 1 0 -0.673871 -1.446189 0.839901 24 1 0 -0.697779 -1.391639 -0.908629 25 1 0 -1.860654 0.856202 -0.810262 26 1 0 -1.873801 0.767080 0.935753 27 1 0 -5.338729 -0.323790 -0.071014 28 1 0 -4.502058 0.645899 1.163552 29 1 0 -4.420070 1.141780 -0.521902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3542975 0.4240107 0.3538817 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 875.1713220815 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.26D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000121 0.000010 -0.000010 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.684233414 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0040 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 0.000010103 -0.000006544 -0.000005634 2 6 0.000019376 0.000003596 -0.000003930 3 8 -0.000008723 0.000001081 -0.000002846 4 6 -0.000015647 -0.000014113 -0.000001195 5 6 -0.000001297 -0.000003177 0.000015113 6 6 -0.000006769 0.000054075 -0.000074439 7 8 -0.000011732 0.000018112 -0.000000537 8 6 0.000023531 -0.000030703 0.000003627 9 6 0.000028094 0.000034697 0.000022883 10 8 -0.000018427 -0.000052696 0.000014165 11 1 -0.000003078 0.000006321 -0.000006798 12 1 0.000007978 -0.000000078 0.000003107 13 1 0.000008563 0.000001387 0.000002271 14 1 -0.000009042 0.000000952 -0.000001185 15 8 -0.000034243 -0.000014801 0.000049198 16 6 0.000045728 0.000000892 -0.000026090 17 6 0.000001094 -0.000002652 0.000016935 18 1 0.000001791 0.000001025 -0.000006071 19 1 -0.000002186 0.000004762 -0.000002672 20 1 -0.000002642 -0.000004584 -0.000002715 21 1 -0.000008388 -0.000004608 -0.000001199 22 1 -0.000005244 0.000004099 0.000002450 23 1 -0.000005929 0.000002897 0.000001736 24 1 -0.000003777 -0.000008415 -0.000006026 25 1 0.000002625 -0.000001914 0.000000643 26 1 -0.000001544 0.000010404 0.000001366 27 1 -0.000004384 -0.000001575 0.000002948 28 1 -0.000005115 0.000006618 0.000001376 29 1 -0.000000719 -0.000005059 0.000003516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074439 RMS 0.000017144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043489 RMS 0.000007931 Search for a local minimum. Step number 16 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.94D-07 DEPred=-1.74D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.84D-02 DXMaxT set to 4.33D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00022 0.00174 0.00248 0.00282 0.00306 Eigenvalues --- 0.00479 0.01267 0.01367 0.01475 0.02803 Eigenvalues --- 0.03364 0.03729 0.04585 0.04795 0.05128 Eigenvalues --- 0.05171 0.05339 0.05540 0.05611 0.05657 Eigenvalues --- 0.05696 0.06049 0.06788 0.07278 0.07809 Eigenvalues --- 0.08591 0.09233 0.09693 0.10363 0.11067 Eigenvalues --- 0.11111 0.11320 0.11898 0.12450 0.13113 Eigenvalues --- 0.13609 0.14869 0.15860 0.15998 0.16002 Eigenvalues --- 0.16009 0.16074 0.16085 0.16572 0.21682 Eigenvalues --- 0.21909 0.22406 0.23325 0.24524 0.24960 Eigenvalues --- 0.25107 0.26936 0.28409 0.28839 0.29353 Eigenvalues --- 0.30500 0.30623 0.31136 0.31754 0.31821 Eigenvalues --- 0.31901 0.31917 0.31935 0.31960 0.32041 Eigenvalues --- 0.32065 0.32098 0.32121 0.32150 0.32184 Eigenvalues --- 0.32190 0.32200 0.32321 0.34954 0.37044 Eigenvalues --- 0.38586 0.40327 0.43221 0.44014 0.45253 Eigenvalues --- 0.99977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.28993319D-08. DIIS inversion failure, remove point 10. 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 10 DidBck=F Rises=F RFO-DIIS coefs: 1.73465 -2.00000 1.26535 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049724 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86521 -0.00000 -0.00001 -0.00001 -0.00002 2.86518 R2 2.05672 -0.00000 -0.00001 0.00000 -0.00001 2.05671 R3 2.06809 -0.00001 -0.00003 0.00000 -0.00003 2.06806 R4 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R5 2.28752 -0.00001 -0.00000 -0.00001 -0.00001 2.28751 R6 2.87248 0.00001 0.00002 0.00002 0.00004 2.87252 R7 2.87443 0.00000 0.00002 0.00002 0.00004 2.87447 R8 2.07174 -0.00000 -0.00002 0.00002 0.00000 2.07174 R9 2.07036 -0.00001 -0.00002 -0.00002 -0.00004 2.07031 R10 2.87987 -0.00002 -0.00009 0.00002 -0.00008 2.87979 R11 2.06050 -0.00001 -0.00002 0.00000 -0.00002 2.06049 R12 2.06026 -0.00001 -0.00003 -0.00001 -0.00004 2.06022 R13 2.69939 -0.00001 -0.00003 0.00001 -0.00002 2.69937 R14 2.69259 -0.00004 -0.00010 -0.00005 -0.00016 2.69244 R15 2.62040 0.00003 0.00007 0.00004 0.00011 2.62051 R16 2.69160 -0.00003 -0.00011 -0.00004 -0.00014 2.69146 R17 2.87919 0.00002 0.00011 0.00004 0.00015 2.87934 R18 2.06137 -0.00001 -0.00001 0.00000 -0.00001 2.06136 R19 2.06988 -0.00000 0.00001 -0.00000 0.00001 2.06988 R20 2.69519 -0.00004 -0.00013 -0.00003 -0.00016 2.69502 R21 2.06859 -0.00000 0.00000 -0.00000 0.00000 2.06859 R22 2.06006 -0.00000 -0.00001 0.00000 -0.00001 2.06006 R23 2.70616 -0.00004 -0.00010 -0.00001 -0.00012 2.70604 R24 2.86406 0.00000 0.00002 0.00001 0.00003 2.86409 R25 2.06796 -0.00000 -0.00001 0.00000 -0.00001 2.06795 R26 2.06740 0.00000 0.00001 0.00000 0.00001 2.06741 R27 2.06480 -0.00001 -0.00002 0.00000 -0.00002 2.06479 R28 2.06236 -0.00001 -0.00001 -0.00000 -0.00002 2.06234 R29 2.06250 -0.00001 -0.00001 -0.00000 -0.00002 2.06248 A1 1.91863 -0.00000 0.00001 0.00003 0.00003 1.91866 A2 1.91174 0.00000 0.00012 -0.00007 0.00005 1.91178 A3 1.93832 -0.00000 -0.00012 0.00002 -0.00009 1.93822 A4 1.90537 0.00000 0.00008 -0.00001 0.00007 1.90544 A5 1.92078 0.00000 -0.00005 0.00003 -0.00002 1.92076 A6 1.86813 -0.00000 -0.00003 -0.00001 -0.00004 1.86810 A7 2.11986 0.00000 0.00003 -0.00000 0.00003 2.11989 A8 2.02776 -0.00000 -0.00002 0.00001 -0.00001 2.02775 A9 2.13555 -0.00000 -0.00001 -0.00000 -0.00001 2.13554 A10 1.98544 -0.00000 -0.00003 0.00001 -0.00002 1.98542 A11 1.87008 -0.00000 0.00004 -0.00014 -0.00010 1.86998 A12 1.88267 0.00000 0.00003 0.00012 0.00014 1.88281 A13 1.93261 0.00000 -0.00001 -0.00005 -0.00006 1.93255 A14 1.93957 0.00000 -0.00001 0.00006 0.00004 1.93962 A15 1.84672 -0.00000 -0.00001 0.00000 -0.00000 1.84672 A16 1.98708 -0.00000 -0.00005 0.00003 -0.00002 1.98706 A17 1.92730 0.00000 0.00001 0.00001 0.00002 1.92733 A18 1.92575 -0.00000 0.00001 -0.00004 -0.00003 1.92572 A19 1.87654 -0.00000 -0.00002 -0.00002 -0.00004 1.87649 A20 1.87975 0.00000 0.00003 0.00002 0.00005 1.87980 A21 1.86234 -0.00000 0.00002 0.00000 0.00002 1.86236 A22 1.96342 -0.00000 -0.00005 0.00002 -0.00003 1.96339 A23 1.92301 0.00001 0.00011 -0.00000 0.00011 1.92311 A24 1.84409 0.00000 -0.00001 0.00002 0.00002 1.84410 A25 1.84703 0.00001 0.00003 0.00000 0.00003 1.84706 A26 1.92005 -0.00001 -0.00004 -0.00002 -0.00006 1.91999 A27 1.96878 -0.00001 -0.00004 -0.00002 -0.00006 1.96872 A28 1.91907 -0.00000 0.00004 0.00003 0.00006 1.91913 A29 1.80346 -0.00001 0.00005 0.00000 0.00005 1.80351 A30 1.89631 -0.00000 -0.00001 0.00001 -0.00000 1.89630 A31 1.92579 0.00000 0.00005 0.00001 0.00006 1.92586 A32 1.98007 0.00000 -0.00006 0.00000 -0.00005 1.98002 A33 1.95099 0.00000 0.00002 -0.00001 0.00002 1.95101 A34 1.90446 -0.00000 -0.00005 -0.00001 -0.00007 1.90439 A35 1.79724 -0.00001 0.00003 0.00004 0.00007 1.79731 A36 1.95326 0.00000 0.00001 -0.00001 -0.00000 1.95326 A37 1.98193 0.00000 -0.00004 -0.00002 -0.00006 1.98188 A38 1.93065 0.00000 0.00005 0.00001 0.00006 1.93071 A39 1.89261 0.00000 0.00001 -0.00001 0.00000 1.89262 A40 1.90508 -0.00000 -0.00005 -0.00001 -0.00007 1.90502 A41 1.91311 0.00001 0.00010 0.00004 0.00014 1.91325 A42 2.05354 0.00000 -0.00003 0.00003 -0.00000 2.05354 A43 1.87916 0.00001 0.00003 0.00003 0.00006 1.87922 A44 1.90773 0.00000 0.00005 0.00003 0.00008 1.90780 A45 1.91153 -0.00000 0.00003 0.00000 0.00003 1.91156 A46 1.93107 -0.00000 -0.00002 -0.00002 -0.00004 1.93103 A47 1.93331 -0.00000 -0.00002 -0.00001 -0.00003 1.93328 A48 1.90082 -0.00000 -0.00006 -0.00003 -0.00009 1.90073 A49 1.92068 -0.00000 -0.00004 0.00001 -0.00003 1.92065 A50 1.93269 -0.00000 -0.00000 -0.00001 -0.00001 1.93268 A51 1.93263 -0.00000 0.00002 -0.00001 0.00001 1.93264 A52 1.89314 0.00000 0.00001 0.00000 0.00001 1.89315 A53 1.89222 0.00000 0.00001 0.00001 0.00002 1.89224 A54 1.89141 0.00000 -0.00000 0.00000 0.00000 1.89141 D1 -0.15272 -0.00000 0.00125 -0.00069 0.00056 -0.15216 D2 2.99231 -0.00000 0.00117 -0.00073 0.00044 2.99275 D3 1.94082 0.00000 0.00143 -0.00073 0.00069 1.94151 D4 -1.19733 0.00000 0.00135 -0.00077 0.00058 -1.19676 D5 -2.28260 -0.00000 0.00139 -0.00077 0.00062 -2.28198 D6 0.86243 -0.00000 0.00132 -0.00081 0.00050 0.86293 D7 3.04835 0.00000 0.00031 -0.00098 -0.00066 3.04769 D8 -1.09294 -0.00000 0.00031 -0.00114 -0.00082 -1.09377 D9 0.88832 -0.00000 0.00033 -0.00114 -0.00081 0.88752 D10 -0.08977 -0.00000 0.00024 -0.00102 -0.00078 -0.09055 D11 2.05212 -0.00000 0.00024 -0.00118 -0.00094 2.05118 D12 -2.24980 -0.00000 0.00026 -0.00119 -0.00093 -2.25072 D13 3.10483 -0.00000 0.00007 -0.00034 -0.00027 3.10456 D14 -1.06557 -0.00000 0.00002 -0.00034 -0.00032 -1.06589 D15 0.98902 -0.00000 0.00005 -0.00036 -0.00030 0.98872 D16 0.99766 0.00000 0.00005 -0.00013 -0.00009 0.99757 D17 3.11044 -0.00000 -0.00000 -0.00013 -0.00014 3.11031 D18 -1.11815 0.00000 0.00003 -0.00015 -0.00012 -1.11827 D19 -1.04952 0.00000 0.00007 -0.00014 -0.00007 -1.04959 D20 1.06327 0.00000 0.00002 -0.00014 -0.00012 1.06315 D21 3.11786 0.00000 0.00005 -0.00015 -0.00010 3.11776 D22 0.98306 0.00001 -0.00004 0.00015 0.00012 0.98317 D23 -1.07331 -0.00000 -0.00011 0.00013 0.00003 -1.07328 D24 3.07831 -0.00000 -0.00012 0.00015 0.00003 3.07834 D25 -1.15782 0.00000 -0.00001 0.00013 0.00013 -1.15769 D26 3.06900 -0.00000 -0.00008 0.00012 0.00004 3.06905 D27 0.93743 -0.00000 -0.00009 0.00013 0.00005 0.93748 D28 3.12429 0.00000 -0.00003 0.00013 0.00010 3.12439 D29 1.06792 -0.00000 -0.00010 0.00012 0.00002 1.06794 D30 -1.06365 -0.00000 -0.00011 0.00013 0.00002 -1.06363 D31 -1.98237 -0.00000 -0.00020 0.00004 -0.00016 -1.98254 D32 0.11838 0.00001 -0.00008 0.00005 -0.00003 0.11835 D33 2.25008 -0.00000 -0.00013 0.00001 -0.00012 2.24996 D34 2.34953 0.00000 -0.00016 -0.00014 -0.00030 2.34924 D35 0.22262 -0.00000 -0.00017 -0.00016 -0.00033 0.22228 D36 -1.87758 0.00001 -0.00012 -0.00013 -0.00024 -1.87783 D37 3.08408 0.00001 0.00010 -0.00008 0.00002 3.08410 D38 -1.07562 -0.00000 0.00001 -0.00005 -0.00004 -1.07566 D39 0.98218 -0.00000 -0.00000 -0.00008 -0.00008 0.98210 D40 -0.38228 -0.00000 0.00031 0.00009 0.00040 -0.38188 D41 -2.49013 -0.00000 0.00036 0.00008 0.00044 -2.48969 D42 1.70586 0.00000 0.00040 0.00009 0.00048 1.70634 D43 0.49501 -0.00000 -0.00041 -0.00018 -0.00059 0.49442 D44 -1.57893 -0.00000 -0.00049 -0.00021 -0.00070 -1.57963 D45 2.53765 -0.00000 -0.00039 -0.00018 -0.00057 2.53708 D46 2.54495 -0.00000 -0.00041 -0.00018 -0.00059 2.54436 D47 0.47101 -0.00000 -0.00050 -0.00020 -0.00070 0.47031 D48 -1.69560 -0.00001 -0.00040 -0.00017 -0.00057 -1.69617 D49 -1.57573 -0.00000 -0.00051 -0.00020 -0.00071 -1.57643 D50 2.63352 -0.00000 -0.00059 -0.00022 -0.00082 2.63270 D51 0.46692 -0.00000 -0.00050 -0.00019 -0.00069 0.46623 D52 -0.44637 0.00000 0.00037 0.00021 0.00058 -0.44579 D53 1.64326 0.00000 0.00042 0.00023 0.00065 1.64391 D54 -2.55134 0.00000 0.00039 0.00022 0.00061 -2.55074 D55 3.07047 0.00001 0.00056 0.00038 0.00094 3.07141 D56 -1.11416 0.00001 0.00057 0.00040 0.00097 -1.11319 D57 0.96702 0.00000 0.00055 0.00037 0.00092 0.96795 D58 3.13142 0.00000 0.00006 0.00007 0.00013 3.13156 D59 -1.05886 0.00000 0.00005 0.00007 0.00012 -1.05873 D60 1.03969 0.00000 0.00006 0.00006 0.00012 1.03982 D61 1.04767 -0.00000 0.00000 0.00002 0.00003 1.04770 D62 3.14058 -0.00000 -0.00001 0.00003 0.00002 3.14060 D63 -1.04405 -0.00000 -0.00000 0.00002 0.00002 -1.04404 D64 -1.06208 0.00000 0.00010 0.00009 0.00019 -1.06190 D65 1.03082 0.00000 0.00009 0.00009 0.00018 1.03100 D66 3.12937 0.00000 0.00010 0.00008 0.00018 3.12955 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002091 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-2.956726D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111028 -0.005535 0.064196 2 6 0 0.051155 -0.025874 1.579068 3 8 0 1.057932 -0.028268 2.251154 4 6 0 -1.338315 -0.047434 2.195127 5 6 0 -1.335230 -0.197704 3.708786 6 6 0 -2.724788 -0.168266 4.333763 7 8 0 -3.591417 -1.163131 3.786358 8 6 0 -4.649959 -0.541616 3.064060 9 6 0 -4.700335 0.862613 3.653303 10 8 0 -3.355022 1.082530 4.072420 11 1 0 -5.384534 0.923710 4.505593 12 1 0 -4.964995 1.630782 2.926485 13 1 0 -5.564971 -1.113111 3.225432 14 1 0 -4.421662 -0.525023 1.992909 15 8 0 -2.531455 -0.400164 5.687213 16 6 0 -3.680756 -0.354883 6.540216 17 6 0 -3.232225 -0.735239 7.937077 18 1 0 -4.080811 -0.703195 8.624633 19 1 0 -2.816287 -1.744153 7.948017 20 1 0 -2.468736 -0.044486 8.299211 21 1 0 -4.098440 0.656542 6.531207 22 1 0 -4.437278 -1.054068 6.171828 23 1 0 -0.865720 -1.138700 3.996846 24 1 0 -0.748498 0.598554 4.167371 25 1 0 -1.837747 0.882361 1.898536 26 1 0 -1.904738 -0.855439 1.719157 27 1 0 1.135226 0.160467 -0.264430 28 1 0 -0.241701 -0.964024 -0.328908 29 1 0 -0.543742 0.768542 -0.344273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516191 0.000000 3 O 2.383260 1.210499 0.000000 4 C 2.577444 1.520073 2.396979 0.000000 5 C 3.925764 2.547016 2.807245 1.521102 0.000000 6 C 5.128112 3.913372 4.320397 2.551601 1.523920 7 O 5.376115 4.408380 5.026053 2.975443 2.455289 8 C 5.652749 4.956982 5.788296 3.459226 3.394315 9 C 6.065030 5.260087 5.993107 3.775929 3.528637 10 O 5.409552 4.364334 4.901536 2.977945 2.418841 11 H 7.126760 6.246037 6.891598 4.759544 4.276603 12 H 6.052788 5.451771 6.283643 4.062524 4.138907 13 H 6.590683 5.952602 6.781516 4.479042 4.354574 14 H 4.953290 4.519570 5.508123 3.126662 3.546468 15 O 6.225493 4.866911 4.982821 3.707110 2.320801 16 C 7.512556 6.216783 6.399835 4.945841 3.680107 17 C 8.584408 7.190832 7.157861 6.085225 4.665403 18 H 9.557161 8.195847 8.214831 7.020673 5.653255 19 H 8.587584 7.192928 7.099865 6.177296 4.749328 20 H 8.629726 7.177083 7.001189 6.207874 4.730784 21 H 7.744689 6.496808 6.736171 5.188011 4.041179 22 H 7.686981 6.503588 6.827978 5.141112 4.052485 23 H 4.207592 2.815083 2.825055 2.158795 1.090363 24 H 4.235534 2.780048 2.707024 2.157529 1.090221 25 H 2.819732 2.120118 3.055903 1.096320 2.167041 26 H 2.743091 2.129160 3.121642 1.095562 2.171538 27 H 1.088363 2.146722 2.523838 3.494431 4.692322 28 H 1.094371 2.146220 3.036677 2.900595 4.252767 29 H 1.093054 2.164310 3.152223 2.783113 4.241152 6 7 8 9 10 6 C 0.000000 7 O 1.428445 0.000000 8 C 2.336198 1.424257 0.000000 9 C 2.329919 2.313232 1.523681 0.000000 10 O 1.424776 2.276117 2.309005 1.426145 0.000000 11 H 2.880310 2.843848 2.182842 1.094650 2.081293 12 H 3.199302 3.229868 2.199429 1.090134 2.050795 13 H 3.191829 2.052330 1.090823 2.198671 3.228328 14 H 2.913118 2.076764 1.095335 2.181765 2.836602 15 O 1.386716 2.306271 3.374759 3.230392 2.341837 16 C 2.411874 2.871407 3.613569 3.294860 2.874417 17 C 3.682774 4.188147 5.078755 4.801999 4.272579 18 H 4.531724 4.884665 5.591960 5.248779 4.943503 19 H 3.943935 4.272916 5.353642 5.365578 4.827071 20 H 3.975634 4.783056 5.693126 5.233290 4.463343 21 H 2.719557 3.332038 3.709564 2.947384 2.603799 22 H 2.663785 2.533346 3.156907 3.175820 3.184940 23 H 2.124002 2.733921 3.942976 4.339072 3.337094 24 H 2.126363 3.366139 4.211732 3.993872 2.652776 25 H 2.796603 3.289873 3.360758 3.357679 2.658565 26 H 2.825040 2.685680 3.073026 3.808935 3.375929 27 H 6.012582 6.364114 6.711195 7.063669 6.310373 28 H 5.342232 5.309958 5.578835 6.250922 5.766528 29 H 5.245817 5.484688 5.494931 5.767732 5.244909 11 12 13 14 15 11 H 0.000000 12 H 1.780321 0.000000 13 H 2.412470 2.824586 0.000000 14 H 3.056064 2.411279 1.781043 0.000000 15 O 3.359900 4.203389 3.971257 4.151669 0.000000 16 C 2.945734 4.318702 3.887541 4.610411 1.431976 17 C 4.377171 5.805736 5.271062 6.065648 2.380177 18 H 4.616601 6.220781 5.614458 6.642868 3.334782 19 H 5.056052 6.420507 5.500572 6.287035 2.645500 20 H 4.881682 6.156624 6.039195 6.619236 2.636850 21 H 2.414235 3.833286 4.026231 4.700715 2.069878 22 H 2.754131 4.244897 3.155381 4.212303 2.072343 23 H 4.993199 5.061596 4.762215 4.127601 2.485447 24 H 4.659716 4.514880 5.197640 4.413938 2.546820 25 H 4.402062 3.375869 4.431112 2.943850 4.059578 26 H 4.799852 4.123604 3.966430 2.553238 4.042959 27 H 8.114366 7.039635 7.661187 6.036927 7.012910 28 H 7.306481 6.296039 6.402559 4.801628 6.461782 29 H 6.854090 5.566759 6.441751 4.708927 6.457221 16 17 18 19 20 16 C 0.000000 17 C 1.515609 0.000000 18 H 2.150852 1.092638 0.000000 19 H 2.158536 1.091344 1.772124 0.000000 20 H 2.158565 1.091419 1.771605 1.770027 0.000000 21 H 1.094313 2.159595 2.496323 3.068322 2.504639 22 H 1.094027 2.160997 2.503285 2.501734 3.069230 23 H 3.873954 4.613952 5.651804 4.447812 4.719884 24 H 3.890703 4.707291 5.715422 4.904825 4.521595 25 H 5.145157 6.405090 7.265378 6.667258 6.498141 26 H 5.162112 6.359183 7.241828 6.357627 6.653785 27 H 8.352393 9.334969 10.342553 9.310549 9.293358 28 H 7.706037 8.793298 9.745394 8.703136 8.958218 29 H 7.648472 8.835727 9.752854 8.957688 8.892494 21 22 23 24 25 21 H 0.000000 22 H 1.780492 0.000000 23 H 4.482896 4.182551 0.000000 24 H 4.100390 4.511774 1.749534 0.000000 25 H 5.159784 5.363613 3.071226 2.532711 0.000000 26 H 5.500386 5.126353 2.519457 3.073230 1.748318 27 H 8.591742 8.599611 4.883656 4.835410 3.746748 28 H 8.035039 7.737606 4.374021 4.786963 3.304241 29 H 7.740843 7.806478 4.752531 4.519486 2.591833 26 27 28 29 26 H 0.000000 27 H 3.769359 0.000000 28 H 2.640464 1.778923 0.000000 29 H 2.957595 1.787474 1.758763 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 -4.450746 0.270019 0.137363 2 6 0 -3.208063 -0.582483 -0.029411 3 8 0 -3.280604 -1.779279 -0.195921 4 6 0 -1.878286 0.151579 0.029470 5 6 0 -0.667908 -0.768667 -0.013957 6 6 0 0.666408 -0.032542 -0.006607 7 8 0 0.804639 0.837035 1.118196 8 6 0 0.836773 2.192921 0.683399 9 6 0 1.264217 2.084210 -0.775051 10 8 0 0.774713 0.800442 -1.157430 11 1 0 2.352183 2.130834 -0.886465 12 1 0 0.806211 2.834078 -1.420281 13 1 0 1.546567 2.741526 1.303979 14 1 0 -0.154240 2.648551 0.783666 15 8 0 1.638674 -1.020439 0.035115 16 6 0 3.008665 -0.607631 -0.022063 17 6 0 3.869086 -1.844801 0.139674 18 1 0 4.926640 -1.574396 0.091518 19 1 0 3.678444 -2.325048 1.100949 20 1 0 3.661217 -2.566240 -0.652483 21 1 0 3.201769 -0.126785 -0.985919 22 1 0 3.207784 0.110783 0.778642 23 1 0 -0.673824 -1.445820 0.840630 24 1 0 -0.697764 -1.391993 -0.907912 25 1 0 -1.860531 0.855918 -0.810476 26 1 0 -1.873919 0.767418 0.935549 27 1 0 -5.338770 -0.323967 -0.070309 28 1 0 -4.501679 0.645847 1.163914 29 1 0 -4.420320 1.141596 -0.521571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543013 0.4240092 0.3538845 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 875.1745895486 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.26D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000040 -0.000005 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.684233489 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0040 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 0.000005927 -0.000000573 -0.000002402 2 6 0.000007540 -0.000000738 -0.000001401 3 8 -0.000003418 -0.000001401 -0.000000597 4 6 -0.000004486 -0.000005523 0.000011042 5 6 0.000003922 -0.000002247 -0.000002466 6 6 -0.000021945 0.000020860 -0.000025684 7 8 0.000009826 0.000003548 0.000008739 8 6 -0.000002809 0.000000747 -0.000007137 9 6 -0.000013113 0.000008210 0.000001080 10 8 0.000015084 -0.000020512 0.000011618 11 1 0.000002566 0.000003149 0.000000162 12 1 0.000004339 0.000001738 -0.000001072 13 1 0.000001182 0.000001650 0.000002234 14 1 -0.000001470 0.000002397 0.000000146 15 8 -0.000003274 -0.000006140 0.000019579 16 6 0.000014924 -0.000002045 -0.000011211 17 6 0.000001053 -0.000001011 0.000002793 18 1 -0.000000583 0.000000506 -0.000001890 19 1 -0.000000422 -0.000001161 -0.000001266 20 1 0.000001014 -0.000000809 -0.000000375 21 1 -0.000003236 0.000002416 -0.000000016 22 1 -0.000003997 0.000001082 -0.000000890 23 1 -0.000000084 -0.000002325 0.000000990 24 1 0.000000972 -0.000001055 0.000000171 25 1 -0.000000067 0.000001542 -0.000001172 26 1 -0.000001739 0.000001053 -0.000002652 27 1 -0.000000993 -0.000001767 0.000002533 28 1 -0.000004153 -0.000000460 -0.000000627 29 1 -0.000002563 -0.000001130 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025684 RMS 0.000006875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018852 RMS 0.000002903 Search for a local minimum. Step number 17 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -7.50D-08 DEPred=-2.96D-08 R= 2.54D+00 Trust test= 2.54D+00 RLast= 3.95D-03 DXMaxT set to 4.33D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00022 0.00169 0.00251 0.00292 0.00304 Eigenvalues --- 0.00390 0.01278 0.01364 0.01403 0.02804 Eigenvalues --- 0.03378 0.03728 0.04622 0.04791 0.05132 Eigenvalues --- 0.05155 0.05340 0.05466 0.05540 0.05613 Eigenvalues --- 0.05679 0.06134 0.06798 0.07253 0.07821 Eigenvalues --- 0.08563 0.08846 0.09659 0.10305 0.11067 Eigenvalues --- 0.11129 0.11316 0.11847 0.12465 0.13127 Eigenvalues --- 0.13609 0.14906 0.15940 0.15995 0.15998 Eigenvalues --- 0.16012 0.16044 0.16091 0.16682 0.21553 Eigenvalues --- 0.21903 0.22413 0.23108 0.24533 0.24832 Eigenvalues --- 0.25022 0.26603 0.27727 0.28525 0.28982 Eigenvalues --- 0.30103 0.30625 0.30974 0.31515 0.31867 Eigenvalues --- 0.31900 0.31921 0.31935 0.31951 0.31979 Eigenvalues --- 0.32062 0.32097 0.32119 0.32146 0.32189 Eigenvalues --- 0.32197 0.32214 0.32312 0.33598 0.35848 Eigenvalues --- 0.39389 0.40782 0.42942 0.43749 0.48612 Eigenvalues --- 0.99882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.49204752D-09. DIIS inversion failure, remove point 10. 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 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15072 -0.05944 -0.09128 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034590 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86518 0.00000 -0.00001 0.00000 -0.00000 2.86518 R2 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R3 2.06806 0.00000 -0.00000 0.00001 0.00000 2.06806 R4 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R5 2.28751 -0.00000 -0.00000 -0.00000 -0.00000 2.28751 R6 2.87252 0.00000 0.00000 0.00001 0.00001 2.87253 R7 2.87447 -0.00001 0.00002 -0.00002 -0.00001 2.87446 R8 2.07174 0.00000 0.00000 0.00000 0.00001 2.07175 R9 2.07031 0.00000 -0.00002 0.00001 -0.00001 2.07030 R10 2.87979 -0.00000 -0.00002 0.00001 -0.00002 2.87977 R11 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R12 2.06022 0.00000 -0.00001 0.00001 -0.00001 2.06021 R13 2.69937 -0.00001 0.00001 -0.00004 -0.00002 2.69935 R14 2.69244 -0.00002 -0.00001 -0.00006 -0.00007 2.69236 R15 2.62051 0.00001 0.00000 0.00004 0.00004 2.62055 R16 2.69146 0.00000 -0.00004 0.00002 -0.00002 2.69143 R17 2.87934 0.00000 0.00003 0.00002 0.00005 2.87939 R18 2.06136 -0.00000 -0.00000 -0.00000 -0.00000 2.06135 R19 2.06988 -0.00000 0.00000 -0.00000 0.00000 2.06988 R20 2.69502 0.00001 -0.00005 0.00003 -0.00002 2.69500 R21 2.06859 -0.00000 0.00000 -0.00001 -0.00000 2.06859 R22 2.06006 0.00000 -0.00000 0.00000 0.00000 2.06006 R23 2.70604 -0.00001 -0.00001 -0.00004 -0.00005 2.70599 R24 2.86409 0.00000 0.00000 0.00000 0.00001 2.86409 R25 2.06795 0.00000 -0.00001 0.00001 0.00001 2.06796 R26 2.06741 0.00000 0.00000 0.00001 0.00001 2.06742 R27 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R28 2.06234 0.00000 -0.00000 0.00000 -0.00000 2.06234 R29 2.06248 0.00000 -0.00000 0.00000 -0.00000 2.06248 A1 1.91866 -0.00000 0.00002 -0.00001 0.00000 1.91866 A2 1.91178 -0.00000 -0.00002 -0.00002 -0.00004 1.91174 A3 1.93822 -0.00000 0.00001 0.00001 0.00002 1.93825 A4 1.90544 0.00000 -0.00001 0.00001 -0.00000 1.90544 A5 1.92076 0.00000 0.00000 0.00003 0.00003 1.92079 A6 1.86810 -0.00000 0.00001 -0.00002 -0.00002 1.86808 A7 2.11989 0.00000 0.00001 0.00000 0.00001 2.11990 A8 2.02775 -0.00000 -0.00001 0.00000 -0.00001 2.02774 A9 2.13554 -0.00000 0.00000 -0.00001 -0.00000 2.13553 A10 1.98542 -0.00000 -0.00001 0.00000 -0.00001 1.98542 A11 1.86998 -0.00000 -0.00006 0.00000 -0.00006 1.86992 A12 1.88281 0.00000 0.00007 -0.00002 0.00006 1.88287 A13 1.93255 0.00000 -0.00004 0.00001 -0.00002 1.93253 A14 1.93962 0.00000 0.00002 0.00002 0.00004 1.93966 A15 1.84672 -0.00000 0.00001 -0.00002 -0.00001 1.84672 A16 1.98706 -0.00000 0.00000 -0.00002 -0.00002 1.98704 A17 1.92733 0.00000 -0.00000 0.00001 0.00001 1.92734 A18 1.92572 0.00000 -0.00001 0.00001 -0.00000 1.92571 A19 1.87649 0.00000 -0.00002 0.00001 -0.00001 1.87649 A20 1.87980 0.00000 0.00002 -0.00001 0.00002 1.87982 A21 1.86236 -0.00000 0.00001 -0.00000 0.00001 1.86236 A22 1.96339 -0.00000 -0.00001 0.00001 -0.00001 1.96338 A23 1.92311 0.00000 0.00002 0.00001 0.00004 1.92315 A24 1.84410 -0.00000 0.00001 -0.00003 -0.00002 1.84408 A25 1.84706 0.00000 -0.00000 0.00002 0.00002 1.84708 A26 1.91999 -0.00000 -0.00001 -0.00001 -0.00002 1.91997 A27 1.96872 -0.00000 -0.00001 -0.00000 -0.00001 1.96871 A28 1.91913 0.00000 0.00001 0.00000 0.00001 1.91914 A29 1.80351 -0.00000 0.00001 0.00001 0.00002 1.80353 A30 1.89630 0.00000 0.00001 -0.00002 -0.00001 1.89629 A31 1.92586 0.00000 0.00002 -0.00000 0.00001 1.92587 A32 1.98002 0.00000 -0.00002 0.00001 -0.00002 1.98000 A33 1.95101 0.00000 0.00001 0.00000 0.00001 1.95101 A34 1.90439 0.00000 -0.00002 0.00001 -0.00001 1.90438 A35 1.79731 -0.00001 0.00002 -0.00001 0.00001 1.79732 A36 1.95326 0.00000 -0.00001 0.00002 0.00002 1.95327 A37 1.98188 0.00000 -0.00001 -0.00001 -0.00002 1.98186 A38 1.93071 -0.00000 0.00002 -0.00002 -0.00000 1.93071 A39 1.89262 0.00000 0.00001 -0.00002 -0.00000 1.89261 A40 1.90502 0.00000 -0.00002 0.00002 0.00000 1.90502 A41 1.91325 0.00001 0.00003 0.00002 0.00005 1.91330 A42 2.05354 -0.00001 -0.00000 -0.00003 -0.00003 2.05350 A43 1.87922 -0.00000 0.00001 -0.00001 0.00000 1.87922 A44 1.90780 0.00000 0.00001 0.00002 0.00002 1.90783 A45 1.91156 0.00000 -0.00000 0.00002 0.00001 1.91158 A46 1.93103 0.00000 -0.00000 -0.00000 -0.00001 1.93102 A47 1.93328 0.00000 -0.00001 0.00001 0.00000 1.93329 A48 1.90073 -0.00000 -0.00001 -0.00003 -0.00003 1.90069 A49 1.92065 -0.00000 -0.00001 -0.00001 -0.00002 1.92063 A50 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93267 A51 1.93264 -0.00000 0.00001 -0.00001 0.00000 1.93264 A52 1.89315 0.00000 -0.00000 0.00001 0.00001 1.89316 A53 1.89224 0.00000 0.00000 0.00001 0.00001 1.89225 A54 1.89141 0.00000 -0.00000 0.00000 0.00000 1.89142 D1 -0.15216 0.00000 -0.00031 -0.00008 -0.00039 -0.15255 D2 2.99275 -0.00000 -0.00034 -0.00007 -0.00041 2.99234 D3 1.94151 0.00000 -0.00033 -0.00009 -0.00042 1.94110 D4 -1.19676 0.00000 -0.00036 -0.00007 -0.00044 -1.19719 D5 -2.28198 -0.00000 -0.00033 -0.00012 -0.00045 -2.28243 D6 0.86293 -0.00000 -0.00036 -0.00010 -0.00047 0.86247 D7 3.04769 0.00000 -0.00057 0.00009 -0.00048 3.04720 D8 -1.09377 0.00000 -0.00067 0.00010 -0.00056 -1.09433 D9 0.88752 -0.00000 -0.00065 0.00008 -0.00057 0.88694 D10 -0.09055 0.00000 -0.00060 0.00010 -0.00050 -0.09105 D11 2.05118 -0.00000 -0.00070 0.00012 -0.00058 2.05060 D12 -2.25072 -0.00000 -0.00068 0.00009 -0.00059 -2.25131 D13 3.10456 -0.00000 -0.00011 -0.00008 -0.00019 3.10437 D14 -1.06589 -0.00000 -0.00013 -0.00007 -0.00020 -1.06609 D15 0.98872 -0.00000 -0.00013 -0.00006 -0.00019 0.98853 D16 0.99757 -0.00000 0.00000 -0.00009 -0.00009 0.99748 D17 3.11031 -0.00000 -0.00002 -0.00008 -0.00010 3.11020 D18 -1.11827 0.00000 -0.00002 -0.00007 -0.00009 -1.11836 D19 -1.04959 -0.00000 -0.00000 -0.00009 -0.00009 -1.04968 D20 1.06315 -0.00000 -0.00003 -0.00008 -0.00011 1.06304 D21 3.11776 0.00000 -0.00002 -0.00007 -0.00009 3.11767 D22 0.98317 0.00000 0.00002 -0.00008 -0.00005 0.98312 D23 -1.07328 -0.00000 0.00002 -0.00012 -0.00010 -1.07338 D24 3.07834 -0.00000 0.00001 -0.00011 -0.00010 3.07824 D25 -1.15769 0.00000 0.00004 -0.00009 -0.00005 -1.15774 D26 3.06905 -0.00000 0.00003 -0.00013 -0.00010 3.06895 D27 0.93748 -0.00000 0.00002 -0.00011 -0.00009 0.93739 D28 3.12439 0.00000 0.00003 -0.00009 -0.00006 3.12433 D29 1.06794 -0.00000 0.00002 -0.00013 -0.00011 1.06783 D30 -1.06363 -0.00000 0.00001 -0.00012 -0.00010 -1.06373 D31 -1.98254 -0.00000 -0.00002 -0.00004 -0.00006 -1.98259 D32 0.11835 0.00000 0.00000 -0.00000 -0.00000 0.11835 D33 2.24996 0.00000 -0.00001 0.00000 -0.00001 2.24995 D34 2.34924 0.00000 -0.00008 -0.00001 -0.00009 2.34915 D35 0.22228 -0.00000 -0.00008 -0.00004 -0.00011 0.22217 D36 -1.87783 -0.00000 -0.00006 -0.00004 -0.00010 -1.87792 D37 3.08410 0.00000 -0.00002 0.00004 0.00002 3.08412 D38 -1.07566 -0.00000 -0.00004 0.00002 -0.00002 -1.07568 D39 0.98210 0.00000 -0.00005 0.00004 -0.00001 0.98209 D40 -0.38188 -0.00000 0.00007 0.00004 0.00011 -0.38177 D41 -2.48969 -0.00000 0.00009 0.00004 0.00013 -2.48956 D42 1.70634 -0.00000 0.00010 0.00004 0.00014 1.70648 D43 0.49442 -0.00000 -0.00011 -0.00007 -0.00018 0.49424 D44 -1.57963 0.00000 -0.00014 -0.00006 -0.00020 -1.57983 D45 2.53708 -0.00000 -0.00009 -0.00010 -0.00019 2.53689 D46 2.54436 -0.00000 -0.00010 -0.00009 -0.00019 2.54416 D47 0.47031 -0.00000 -0.00013 -0.00008 -0.00021 0.47010 D48 -1.69617 -0.00000 -0.00008 -0.00013 -0.00020 -1.69637 D49 -1.57643 -0.00000 -0.00014 -0.00007 -0.00021 -1.57665 D50 2.63270 0.00000 -0.00017 -0.00006 -0.00023 2.63248 D51 0.46623 -0.00000 -0.00012 -0.00010 -0.00022 0.46601 D52 -0.44579 0.00000 0.00012 0.00006 0.00018 -0.44561 D53 1.64391 -0.00000 0.00013 0.00008 0.00021 1.64412 D54 -2.55074 0.00000 0.00012 0.00009 0.00020 -2.55053 D55 3.07141 0.00000 0.00028 0.00000 0.00028 3.07169 D56 -1.11319 0.00000 0.00028 0.00000 0.00028 -1.11290 D57 0.96795 0.00000 0.00028 -0.00001 0.00027 0.96821 D58 3.13156 -0.00000 0.00004 -0.00000 0.00004 3.13159 D59 -1.05873 0.00000 0.00003 0.00000 0.00003 -1.05870 D60 1.03982 0.00000 0.00004 -0.00000 0.00004 1.03985 D61 1.04770 -0.00000 0.00003 -0.00002 0.00001 1.04771 D62 3.14060 -0.00000 0.00002 -0.00001 0.00001 3.14061 D63 -1.04404 -0.00000 0.00002 -0.00001 0.00001 -1.04403 D64 -1.06190 0.00000 0.00004 0.00001 0.00006 -1.06184 D65 1.03100 0.00000 0.00003 0.00002 0.00005 1.03105 D66 3.12955 0.00000 0.00004 0.00002 0.00006 3.12960 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001852 0.001800 NO RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-5.457352D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111021 -0.005806 0.064213 2 6 0 0.051138 -0.025571 1.579089 3 8 0 1.057900 -0.027330 2.251197 4 6 0 -1.338341 -0.047376 2.195137 5 6 0 -1.335239 -0.197720 3.708785 6 6 0 -2.724791 -0.168267 4.333751 7 8 0 -3.591454 -1.163028 3.786242 8 6 0 -4.649998 -0.541409 3.064055 9 6 0 -4.700245 0.862828 3.653351 10 8 0 -3.354958 1.082562 4.072611 11 1 0 -5.384525 0.924006 4.505569 12 1 0 -4.964724 1.631044 2.926517 13 1 0 -5.565036 -1.112840 3.225494 14 1 0 -4.421806 -0.524805 1.992882 15 8 0 -2.531454 -0.400367 5.687187 16 6 0 -3.680751 -0.355136 6.540151 17 6 0 -3.232201 -0.735317 7.937057 18 1 0 -4.080819 -0.703335 8.624574 19 1 0 -2.816122 -1.744171 7.948088 20 1 0 -2.468820 -0.044427 8.299156 21 1 0 -4.098569 0.656236 6.531060 22 1 0 -4.437209 -1.054427 6.171819 23 1 0 -0.865771 -1.138751 3.996805 24 1 0 -0.748474 0.598494 4.167396 25 1 0 -1.837833 0.882416 1.898619 26 1 0 -1.904711 -0.855370 1.719092 27 1 0 1.135094 0.160841 -0.264467 28 1 0 -0.240955 -0.964748 -0.328464 29 1 0 -0.544367 0.767561 -0.344609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516188 0.000000 3 O 2.383263 1.210497 0.000000 4 C 2.577444 1.520080 2.396981 0.000000 5 C 3.925736 2.547014 2.807260 1.521100 0.000000 6 C 5.128077 3.913350 4.320375 2.551573 1.523911 7 O 5.375964 4.408380 5.026198 2.975368 2.455265 8 C 5.652718 4.957004 5.788360 3.459213 3.394322 9 C 6.065041 5.259987 5.992883 3.775878 3.528612 10 O 5.409696 4.364298 4.901298 2.977988 2.418834 11 H 7.126796 6.245992 6.891449 4.759546 4.276663 12 H 6.052706 5.451496 6.283173 4.062347 4.138778 13 H 6.590663 5.952664 6.781656 4.479040 4.354560 14 H 4.953346 4.519700 5.508301 3.126755 3.546576 15 O 6.225447 4.866900 4.982835 3.707092 2.320791 16 C 7.512479 6.216731 6.399797 4.945781 3.680060 17 C 8.584346 7.190815 7.157878 6.085197 4.665379 18 H 9.557084 8.195809 8.214825 7.020621 5.653215 19 H 8.587523 7.192976 7.100010 6.177329 4.749338 20 H 8.629679 7.177036 7.001132 6.207821 4.730751 21 H 7.744615 6.496687 6.735997 5.187885 4.041098 22 H 7.686927 6.503612 6.828062 5.141122 4.052493 23 H 4.207489 2.815180 2.825404 2.158803 1.090364 24 H 4.235566 2.779958 2.706743 2.157521 1.090218 25 H 2.819931 2.120082 3.055686 1.096325 2.167025 26 H 2.742911 2.129205 3.121834 1.095558 2.171561 27 H 1.088360 2.146720 2.523873 3.494408 4.692317 28 H 1.094373 2.146190 3.036516 2.900757 4.252666 29 H 1.093053 2.164324 3.152351 2.782953 4.241138 6 7 8 9 10 6 C 0.000000 7 O 1.428433 0.000000 8 C 2.336190 1.424246 0.000000 9 C 2.329918 2.313259 1.523705 0.000000 10 O 1.424738 2.276096 2.309025 1.426135 0.000000 11 H 2.880410 2.843983 2.182873 1.094649 2.081282 12 H 3.199238 3.229835 2.199437 1.090135 2.050783 13 H 3.191777 2.052311 1.090821 2.198679 3.228288 14 H 2.913185 2.076765 1.095336 2.181791 2.836735 15 O 1.386737 2.306261 3.374750 3.230449 2.341814 16 C 2.411842 2.871355 3.613500 3.294908 2.874348 17 C 3.682775 4.188230 5.078769 4.802016 4.272435 18 H 4.531697 4.884695 5.591919 5.248772 4.943346 19 H 3.944014 4.273152 5.353831 5.365736 4.827016 20 H 3.975588 4.783092 5.693049 5.233151 4.463074 21 H 2.719419 3.331803 3.709252 2.947185 2.603591 22 H 2.663860 2.533391 3.157002 3.176119 3.185070 23 H 2.123989 2.733912 3.942995 4.339063 3.337069 24 H 2.126365 3.366122 4.211725 3.993822 2.652747 25 H 2.796515 3.289704 3.360624 3.357510 2.658565 26 H 2.825081 2.685678 3.073125 3.809013 3.376070 27 H 6.012539 6.364050 6.711147 7.063517 6.310339 28 H 5.342291 5.309988 5.579252 6.251412 5.766971 29 H 5.245672 5.484145 5.494415 5.767502 5.245043 11 12 13 14 15 11 H 0.000000 12 H 1.780321 0.000000 13 H 2.412451 2.824653 0.000000 14 H 3.056056 2.411249 1.781037 0.000000 15 O 3.360089 4.203419 3.971167 4.151723 0.000000 16 C 2.945942 4.318779 3.887364 4.610381 1.431949 17 C 4.377323 5.805757 5.271003 6.065699 2.380159 18 H 4.616718 6.220809 5.614327 6.642853 3.334751 19 H 5.056362 6.420649 5.500727 6.287253 2.645471 20 H 4.881649 6.156459 6.039049 6.619216 2.636854 21 H 2.414124 3.833172 4.025783 4.700468 2.069875 22 H 2.754631 4.245234 3.155351 4.212393 2.072333 23 H 4.993290 5.061491 4.762214 4.127714 2.485378 24 H 4.659752 4.514721 5.197607 4.414033 2.546862 25 H 4.401925 3.375569 4.430992 2.943819 4.059543 26 H 4.799973 4.123568 3.966550 2.553430 4.042970 27 H 8.114252 7.039293 7.661190 6.036958 7.012896 28 H 7.306954 6.296589 6.402998 4.802261 6.461654 29 H 6.853891 5.566455 6.441169 4.708355 6.457176 16 17 18 19 20 16 C 0.000000 17 C 1.515612 0.000000 18 H 2.150840 1.092636 0.000000 19 H 2.158538 1.091343 1.772127 0.000000 20 H 2.158568 1.091419 1.771609 1.770027 0.000000 21 H 1.094316 2.159593 2.496307 3.068321 2.504631 22 H 1.094032 2.161005 2.503255 2.501759 3.069238 23 H 3.873858 4.613929 5.651758 4.447813 4.719908 24 H 3.890711 4.707260 5.715393 4.904781 4.521546 25 H 5.145066 6.405003 7.265264 6.667239 6.498004 26 H 5.162089 6.359224 7.241839 6.357753 6.653802 27 H 8.352330 9.334954 10.342514 9.310597 9.293329 28 H 7.705953 8.793125 9.745244 8.702890 8.958024 29 H 7.648351 8.835671 9.752757 8.957593 8.892554 21 22 23 24 25 21 H 0.000000 22 H 1.780478 0.000000 23 H 4.482791 4.182459 0.000000 24 H 4.100412 4.511832 1.749537 0.000000 25 H 5.159612 5.363614 3.071222 2.532719 0.000000 26 H 5.500273 5.126397 2.519459 3.073239 1.748314 27 H 8.591614 8.599605 4.883731 4.835367 3.746719 28 H 8.035039 7.737588 4.373628 4.786863 3.304834 29 H 7.740773 7.806260 4.752389 4.519782 2.591971 26 27 28 29 26 H 0.000000 27 H 3.769298 0.000000 28 H 2.640556 1.778920 0.000000 29 H 2.956908 1.787490 1.758754 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 -4.450712 0.269944 0.137863 2 6 0 -3.208049 -0.582468 -0.029497 3 8 0 -3.280595 -1.779180 -0.196591 4 6 0 -1.878266 0.151585 0.029550 5 6 0 -0.667899 -0.768673 -0.013819 6 6 0 0.666399 -0.032534 -0.006562 7 8 0 0.804602 0.837187 1.118118 8 6 0 0.836793 2.193008 0.683157 9 6 0 1.264144 2.084117 -0.775333 10 8 0 0.774771 0.800242 -1.157483 11 1 0 2.352093 2.130862 -0.886855 12 1 0 0.805982 2.833832 -1.420630 13 1 0 1.546673 2.741630 1.303620 14 1 0 -0.154175 2.648733 0.783447 15 8 0 1.638670 -1.020446 0.035357 16 6 0 3.008626 -0.607618 -0.021835 17 6 0 3.869077 -1.844794 0.139731 18 1 0 4.926618 -1.574343 0.091592 19 1 0 3.678460 -2.325165 1.100948 20 1 0 3.661212 -2.566136 -0.652514 21 1 0 3.201706 -0.126657 -0.985642 22 1 0 3.207783 0.110726 0.778930 23 1 0 -0.673781 -1.445744 0.840835 24 1 0 -0.697783 -1.392078 -0.907714 25 1 0 -1.860456 0.855897 -0.810423 26 1 0 -1.873959 0.767458 0.935601 27 1 0 -5.338740 -0.323832 -0.070372 28 1 0 -4.501698 0.644893 1.164735 29 1 0 -4.420189 1.142096 -0.520305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543014 0.4240117 0.3538900 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 875.1776254268 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.26D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.684233502 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0040 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 0.000002926 -0.000000127 -0.000001005 2 6 0.000001397 -0.000001547 -0.000000961 3 8 -0.000001038 -0.000002105 -0.000000807 4 6 0.000000441 -0.000001701 0.000007975 5 6 0.000004022 -0.000001701 -0.000006063 6 6 -0.000014318 0.000006401 -0.000009696 7 8 0.000008403 0.000000568 0.000006751 8 6 -0.000007939 0.000006843 -0.000006276 9 6 -0.000015706 0.000000028 -0.000003506 10 8 0.000017554 -0.000007137 0.000007308 11 1 0.000002902 0.000001980 0.000000765 12 1 0.000002912 0.000001935 -0.000000682 13 1 -0.000000800 0.000001965 0.000001179 14 1 0.000000237 0.000002634 0.000000926 15 8 0.000001028 -0.000002105 0.000008067 16 6 0.000004691 -0.000001587 -0.000002289 17 6 -0.000001120 -0.000000481 0.000000545 18 1 -0.000000573 -0.000000134 0.000000539 19 1 -0.000000582 -0.000001657 -0.000000924 20 1 0.000001000 -0.000000638 -0.000000207 21 1 -0.000000786 0.000002193 0.000000999 22 1 -0.000001949 0.000000828 -0.000000479 23 1 0.000000215 -0.000002230 0.000000152 24 1 0.000001438 -0.000000336 0.000000508 25 1 -0.000000044 0.000001715 -0.000001327 26 1 -0.000000881 -0.000000349 -0.000001413 27 1 0.000000237 -0.000001707 0.000000765 28 1 -0.000002492 -0.000001318 -0.000000626 29 1 -0.000001173 -0.000000231 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017554 RMS 0.000004299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012665 RMS 0.000001876 Search for a local minimum. Step number 18 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.34D-08 DEPred=-5.46D-09 R= 2.46D+00 Trust test= 2.46D+00 RLast= 2.00D-03 DXMaxT set to 4.33D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00023 0.00163 0.00249 0.00286 0.00302 Eigenvalues --- 0.00383 0.01274 0.01372 0.01373 0.02803 Eigenvalues --- 0.03372 0.03729 0.04595 0.04761 0.05109 Eigenvalues --- 0.05131 0.05340 0.05362 0.05544 0.05613 Eigenvalues --- 0.05675 0.06059 0.06793 0.07202 0.07803 Eigenvalues --- 0.08518 0.08729 0.09583 0.10289 0.11062 Eigenvalues --- 0.11113 0.11321 0.11862 0.12475 0.13137 Eigenvalues --- 0.13605 0.14942 0.15821 0.15997 0.16000 Eigenvalues --- 0.16025 0.16072 0.16083 0.16673 0.21411 Eigenvalues --- 0.21930 0.22368 0.23106 0.24599 0.24981 Eigenvalues --- 0.25079 0.26336 0.27290 0.28622 0.28936 Eigenvalues --- 0.29910 0.30626 0.30820 0.31536 0.31845 Eigenvalues --- 0.31919 0.31920 0.31941 0.31945 0.31972 Eigenvalues --- 0.32065 0.32097 0.32135 0.32149 0.32189 Eigenvalues --- 0.32196 0.32205 0.32277 0.33345 0.35781 Eigenvalues --- 0.39403 0.40422 0.42908 0.44023 0.47592 Eigenvalues --- 0.99835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.50799049D-09. DIIS inversion failure, remove point 10. 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 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90049 0.17235 -0.07284 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86518 0.00000 -0.00000 0.00000 0.00000 2.86518 R2 2.05670 -0.00000 -0.00000 -0.00000 -0.00000 2.05670 R3 2.06806 0.00000 -0.00000 0.00000 0.00000 2.06807 R4 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R5 2.28751 -0.00000 -0.00000 -0.00000 -0.00000 2.28750 R6 2.87253 0.00000 0.00000 0.00001 0.00001 2.87254 R7 2.87446 -0.00000 0.00000 -0.00002 -0.00001 2.87445 R8 2.07175 0.00000 -0.00000 0.00001 0.00001 2.07176 R9 2.07030 0.00000 -0.00000 0.00001 0.00000 2.07031 R10 2.87977 0.00001 -0.00000 0.00002 0.00002 2.87979 R11 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R12 2.06021 0.00000 -0.00000 0.00000 0.00000 2.06022 R13 2.69935 -0.00000 0.00000 -0.00002 -0.00002 2.69933 R14 2.69236 -0.00001 -0.00000 -0.00004 -0.00004 2.69232 R15 2.62055 0.00001 0.00000 0.00003 0.00003 2.62058 R16 2.69143 0.00001 -0.00001 0.00002 0.00002 2.69145 R17 2.87939 -0.00000 0.00001 -0.00000 0.00001 2.87939 R18 2.06135 0.00000 -0.00000 0.00000 -0.00000 2.06135 R19 2.06988 -0.00000 0.00000 -0.00000 -0.00000 2.06988 R20 2.69500 0.00001 -0.00001 0.00004 0.00003 2.69503 R21 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06858 R22 2.06006 0.00000 -0.00000 0.00000 -0.00000 2.06006 R23 2.70599 -0.00000 -0.00000 -0.00001 -0.00002 2.70598 R24 2.86409 0.00000 0.00000 0.00000 0.00000 2.86410 R25 2.06796 0.00000 -0.00000 0.00001 0.00001 2.06797 R26 2.06742 0.00000 -0.00000 0.00000 0.00000 2.06743 R27 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R28 2.06234 0.00000 -0.00000 0.00000 0.00000 2.06234 R29 2.06248 0.00000 -0.00000 0.00000 0.00000 2.06248 A1 1.91866 -0.00000 0.00000 -0.00001 -0.00000 1.91866 A2 1.91174 -0.00000 0.00001 -0.00001 0.00000 1.91174 A3 1.93825 -0.00000 -0.00001 0.00000 -0.00001 1.93824 A4 1.90544 0.00000 0.00001 0.00001 0.00002 1.90546 A5 1.92079 0.00000 -0.00000 0.00001 0.00001 1.92080 A6 1.86808 -0.00000 -0.00000 -0.00001 -0.00001 1.86807 A7 2.11990 -0.00000 0.00000 -0.00000 0.00000 2.11990 A8 2.02774 0.00000 -0.00000 0.00000 0.00000 2.02775 A9 2.13553 -0.00000 -0.00000 -0.00000 -0.00000 2.13553 A10 1.98542 0.00000 -0.00000 0.00001 0.00001 1.98542 A11 1.86992 -0.00000 -0.00000 -0.00001 -0.00001 1.86991 A12 1.88287 -0.00000 0.00000 -0.00001 -0.00001 1.88286 A13 1.93253 0.00000 -0.00000 0.00001 0.00001 1.93254 A14 1.93966 0.00000 -0.00000 0.00001 0.00001 1.93966 A15 1.84672 -0.00000 0.00000 -0.00001 -0.00001 1.84671 A16 1.98704 0.00000 0.00000 -0.00000 -0.00000 1.98704 A17 1.92734 0.00000 0.00000 0.00001 0.00001 1.92735 A18 1.92571 -0.00000 -0.00000 -0.00000 -0.00001 1.92571 A19 1.87649 0.00000 -0.00000 0.00001 0.00001 1.87649 A20 1.87982 -0.00000 0.00000 -0.00001 -0.00001 1.87981 A21 1.86236 -0.00000 0.00000 -0.00000 -0.00000 1.86236 A22 1.96338 0.00000 -0.00000 0.00001 0.00001 1.96339 A23 1.92315 -0.00000 0.00000 -0.00000 0.00000 1.92315 A24 1.84408 -0.00000 0.00000 -0.00001 -0.00001 1.84407 A25 1.84708 0.00000 0.00000 0.00001 0.00001 1.84710 A26 1.91997 -0.00000 -0.00000 -0.00001 -0.00001 1.91996 A27 1.96871 0.00000 -0.00000 -0.00000 -0.00001 1.96870 A28 1.91914 0.00000 0.00000 -0.00000 0.00000 1.91915 A29 1.80353 -0.00000 0.00000 -0.00000 0.00000 1.80353 A30 1.89629 0.00000 0.00000 -0.00001 -0.00001 1.89628 A31 1.92587 -0.00000 0.00000 -0.00001 -0.00000 1.92587 A32 1.98000 0.00000 -0.00000 0.00001 0.00001 1.98001 A33 1.95101 0.00000 0.00000 -0.00000 -0.00000 1.95101 A34 1.90438 0.00000 -0.00000 0.00001 0.00001 1.90439 A35 1.79732 -0.00000 0.00000 -0.00001 -0.00001 1.79731 A36 1.95327 0.00000 -0.00000 0.00001 0.00001 1.95328 A37 1.98186 -0.00000 -0.00000 -0.00000 -0.00000 1.98186 A38 1.93071 -0.00000 0.00000 -0.00001 -0.00001 1.93070 A39 1.89261 0.00000 0.00000 -0.00001 -0.00001 1.89260 A40 1.90502 0.00000 -0.00000 0.00002 0.00002 1.90503 A41 1.91330 0.00000 0.00001 0.00001 0.00001 1.91331 A42 2.05350 -0.00000 0.00000 -0.00001 -0.00001 2.05350 A43 1.87922 -0.00000 0.00000 0.00000 0.00001 1.87922 A44 1.90783 0.00000 0.00000 0.00001 0.00001 1.90784 A45 1.91158 0.00000 0.00000 0.00001 0.00001 1.91158 A46 1.93102 -0.00000 -0.00000 -0.00001 -0.00001 1.93101 A47 1.93329 0.00000 -0.00000 0.00000 0.00000 1.93329 A48 1.90069 -0.00000 -0.00000 -0.00001 -0.00002 1.90068 A49 1.92063 0.00000 -0.00000 0.00000 0.00000 1.92063 A50 1.93267 -0.00000 -0.00000 -0.00000 -0.00000 1.93267 A51 1.93264 -0.00000 0.00000 -0.00001 -0.00001 1.93263 A52 1.89316 0.00000 0.00000 0.00001 0.00001 1.89316 A53 1.89225 0.00000 0.00000 0.00000 0.00000 1.89225 A54 1.89142 0.00000 -0.00000 0.00000 0.00000 1.89142 D1 -0.15255 0.00000 0.00008 -0.00000 0.00008 -0.15247 D2 2.99234 -0.00000 0.00007 -0.00000 0.00007 2.99241 D3 1.94110 0.00000 0.00009 0.00000 0.00010 1.94119 D4 -1.19719 0.00000 0.00009 0.00000 0.00009 -1.19710 D5 -2.28243 -0.00000 0.00009 -0.00001 0.00008 -2.28235 D6 0.86247 -0.00000 0.00008 -0.00001 0.00007 0.86253 D7 3.04720 0.00000 -0.00000 0.00004 0.00004 3.04725 D8 -1.09433 0.00000 -0.00000 0.00005 0.00005 -1.09428 D9 0.88694 -0.00000 -0.00000 0.00004 0.00004 0.88698 D10 -0.09105 -0.00000 -0.00001 0.00004 0.00004 -0.09102 D11 2.05060 0.00000 -0.00001 0.00005 0.00004 2.05064 D12 -2.25131 -0.00000 -0.00001 0.00004 0.00003 -2.25129 D13 3.10437 -0.00000 -0.00000 -0.00007 -0.00007 3.10430 D14 -1.06609 -0.00000 -0.00000 -0.00005 -0.00006 -1.06615 D15 0.98853 -0.00000 -0.00000 -0.00005 -0.00005 0.98847 D16 0.99748 -0.00000 0.00000 -0.00007 -0.00007 0.99742 D17 3.11020 0.00000 0.00000 -0.00006 -0.00006 3.11015 D18 -1.11836 0.00000 0.00000 -0.00005 -0.00005 -1.11841 D19 -1.04968 -0.00000 0.00000 -0.00007 -0.00007 -1.04974 D20 1.06304 0.00000 0.00000 -0.00006 -0.00005 1.06299 D21 3.11767 -0.00000 0.00000 -0.00005 -0.00005 3.11761 D22 0.98312 0.00000 0.00001 0.00000 0.00002 0.98314 D23 -1.07338 -0.00000 0.00001 -0.00002 -0.00001 -1.07338 D24 3.07824 0.00000 0.00001 -0.00001 0.00001 3.07825 D25 -1.15774 0.00000 0.00001 -0.00001 0.00000 -1.15773 D26 3.06895 -0.00000 0.00001 -0.00003 -0.00002 3.06893 D27 0.93739 -0.00000 0.00001 -0.00002 -0.00001 0.93738 D28 3.12433 0.00000 0.00001 -0.00001 0.00000 3.12433 D29 1.06783 -0.00000 0.00001 -0.00003 -0.00002 1.06781 D30 -1.06373 0.00000 0.00001 -0.00002 -0.00001 -1.06374 D31 -1.98259 -0.00000 -0.00001 -0.00000 -0.00001 -1.98260 D32 0.11835 -0.00000 -0.00000 0.00001 0.00001 0.11835 D33 2.24995 0.00000 -0.00001 0.00001 0.00000 2.24995 D34 2.34915 0.00000 -0.00001 -0.00000 -0.00001 2.34913 D35 0.22217 -0.00000 -0.00001 -0.00002 -0.00003 0.22214 D36 -1.87792 -0.00000 -0.00001 -0.00002 -0.00003 -1.87795 D37 3.08412 -0.00000 -0.00000 -0.00001 -0.00001 3.08412 D38 -1.07568 -0.00000 -0.00000 -0.00000 -0.00000 -1.07568 D39 0.98209 0.00000 -0.00001 0.00001 0.00000 0.98209 D40 -0.38177 -0.00000 0.00002 0.00000 0.00002 -0.38174 D41 -2.48956 -0.00000 0.00002 0.00000 0.00002 -2.48954 D42 1.70648 -0.00000 0.00002 -0.00000 0.00002 1.70650 D43 0.49424 -0.00000 -0.00002 -0.00002 -0.00005 0.49419 D44 -1.57983 0.00000 -0.00003 -0.00001 -0.00004 -1.57987 D45 2.53689 -0.00000 -0.00002 -0.00004 -0.00007 2.53682 D46 2.54416 -0.00000 -0.00002 -0.00004 -0.00006 2.54410 D47 0.47010 0.00000 -0.00003 -0.00002 -0.00005 0.47005 D48 -1.69637 -0.00000 -0.00002 -0.00006 -0.00008 -1.69645 D49 -1.57665 -0.00000 -0.00003 -0.00001 -0.00005 -1.57669 D50 2.63248 0.00000 -0.00004 0.00000 -0.00004 2.63244 D51 0.46601 -0.00000 -0.00003 -0.00004 -0.00006 0.46594 D52 -0.44561 -0.00000 0.00002 0.00002 0.00005 -0.44556 D53 1.64412 -0.00000 0.00003 0.00003 0.00005 1.64417 D54 -2.55053 0.00000 0.00002 0.00004 0.00006 -2.55047 D55 3.07169 0.00000 0.00004 -0.00002 0.00002 3.07171 D56 -1.11290 -0.00000 0.00004 -0.00002 0.00002 -1.11288 D57 0.96821 -0.00000 0.00004 -0.00003 0.00001 0.96822 D58 3.13159 -0.00000 0.00001 -0.00000 0.00000 3.13159 D59 -1.05870 0.00000 0.00001 0.00000 0.00001 -1.05869 D60 1.03985 -0.00000 0.00001 -0.00000 0.00000 1.03985 D61 1.04771 -0.00000 0.00000 -0.00001 -0.00001 1.04770 D62 3.14061 -0.00000 0.00000 -0.00001 -0.00001 3.14060 D63 -1.04403 -0.00000 0.00000 -0.00001 -0.00001 -1.04404 D64 -1.06184 0.00000 0.00001 0.00001 0.00002 -1.06183 D65 1.03105 0.00000 0.00001 0.00001 0.00002 1.03107 D66 3.12960 0.00000 0.00001 0.00001 0.00001 3.12962 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.125605D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2105 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5201 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5211 -DE/DX = 0.0 ! ! R8 R(4,25) 1.0963 -DE/DX = 0.0 ! ! R9 R(4,26) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5239 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0904 -DE/DX = 0.0 ! ! R12 R(5,24) 1.0902 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4284 -DE/DX = 0.0 ! ! R14 R(6,10) 1.4247 -DE/DX = 0.0 ! ! R15 R(6,15) 1.3867 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4242 -DE/DX = 0.0 ! ! R17 R(8,9) 1.5237 -DE/DX = 0.0 ! ! R18 R(8,13) 1.0908 -DE/DX = 0.0 ! ! R19 R(8,14) 1.0953 -DE/DX = 0.0 ! ! R20 R(9,10) 1.4261 -DE/DX = 0.0 ! ! R21 R(9,11) 1.0946 -DE/DX = 0.0 ! ! R22 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4319 -DE/DX = 0.0 ! ! R24 R(16,17) 1.5156 -DE/DX = 0.0 ! ! R25 R(16,21) 1.0943 -DE/DX = 0.0 ! ! R26 R(16,22) 1.094 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R28 R(17,19) 1.0913 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,27) 109.9313 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.5348 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.0533 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.1738 -DE/DX = 0.0 ! ! A5 A(27,1,29) 110.053 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.0331 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4614 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.1812 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.3571 -DE/DX = 0.0 ! ! A10 A(2,4,5) 113.7559 -DE/DX = 0.0 ! ! A11 A(2,4,25) 107.1385 -DE/DX = 0.0 ! ! A12 A(2,4,26) 107.8804 -DE/DX = 0.0 ! ! A13 A(5,4,25) 110.7258 -DE/DX = 0.0 ! ! A14 A(5,4,26) 111.1341 -DE/DX = 0.0 ! ! A15 A(25,4,26) 105.809 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.849 -DE/DX = 0.0 ! ! A17 A(4,5,23) 110.4284 -DE/DX = 0.0 ! ! A18 A(4,5,24) 110.3352 -DE/DX = 0.0 ! ! A19 A(6,5,23) 107.5147 -DE/DX = 0.0 ! ! A20 A(6,5,24) 107.7056 -DE/DX = 0.0 ! ! A21 A(23,5,24) 106.7055 -DE/DX = 0.0 ! ! A22 A(5,6,7) 112.4936 -DE/DX = 0.0 ! ! A23 A(5,6,10) 110.1883 -DE/DX = 0.0 ! ! A24 A(5,6,15) 105.6581 -DE/DX = 0.0 ! ! A25 A(7,6,10) 105.8301 -DE/DX = 0.0 ! ! A26 A(7,6,15) 110.0061 -DE/DX = 0.0 ! ! A27 A(10,6,15) 112.7987 -DE/DX = 0.0 ! ! A28 A(6,7,8) 109.9587 -DE/DX = 0.0 ! ! A29 A(7,8,9) 103.3344 -DE/DX = 0.0 ! ! A30 A(7,8,13) 108.6495 -DE/DX = 0.0 ! ! A31 A(7,8,14) 110.3442 -DE/DX = 0.0 ! ! A32 A(9,8,13) 113.4457 -DE/DX = 0.0 ! ! A33 A(9,8,14) 111.7847 -DE/DX = 0.0 ! ! A34 A(13,8,14) 109.113 -DE/DX = 0.0 ! ! A35 A(8,9,10) 102.9786 -DE/DX = 0.0 ! ! A36 A(8,9,11) 111.9143 -DE/DX = 0.0 ! ! A37 A(8,9,12) 113.5522 -DE/DX = 0.0 ! ! A38 A(10,9,11) 110.6213 -DE/DX = 0.0 ! ! A39 A(10,9,12) 108.4387 -DE/DX = 0.0 ! ! A40 A(11,9,12) 109.1494 -DE/DX = 0.0 ! ! A41 A(6,10,9) 109.6239 -DE/DX = 0.0 ! ! A42 A(6,15,16) 117.657 -DE/DX = 0.0 ! ! A43 A(15,16,17) 107.6712 -DE/DX = 0.0 ! ! A44 A(15,16,21) 109.3104 -DE/DX = 0.0 ! ! A45 A(15,16,22) 109.5252 -DE/DX = 0.0 ! ! A46 A(17,16,21) 110.6394 -DE/DX = 0.0 ! ! A47 A(17,16,22) 110.7691 -DE/DX = 0.0 ! ! A48 A(21,16,22) 108.9017 -DE/DX = 0.0 ! ! A49 A(16,17,18) 110.0442 -DE/DX = 0.0 ! ! A50 A(16,17,19) 110.7341 -DE/DX = 0.0 ! ! A51 A(16,17,20) 110.7319 -DE/DX = 0.0 ! ! A52 A(18,17,19) 108.47 -DE/DX = 0.0 ! ! A53 A(18,17,20) 108.418 -DE/DX = 0.0 ! ! A54 A(19,17,20) 108.3702 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) -8.7407 -DE/DX = 0.0 ! ! D2 D(27,1,2,4) 171.4486 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) 111.2166 -DE/DX = 0.0 ! ! D4 D(28,1,2,4) -68.5941 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -130.7736 -DE/DX = 0.0 ! ! D6 D(29,1,2,4) 49.4157 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 174.592 -DE/DX = 0.0 ! ! D8 D(1,2,4,25) -62.7005 -DE/DX = 0.0 ! ! D9 D(1,2,4,26) 50.8181 -DE/DX = 0.0 ! ! D10 D(3,2,4,5) -5.2169 -DE/DX = 0.0 ! ! D11 D(3,2,4,25) 117.4906 -DE/DX = 0.0 ! ! D12 D(3,2,4,26) -128.9908 -DE/DX = 0.0 ! ! D13 D(2,4,5,6) 177.8674 -DE/DX = 0.0 ! ! D14 D(2,4,5,23) -61.0827 -DE/DX = 0.0 ! ! D15 D(2,4,5,24) 56.6386 -DE/DX = 0.0 ! ! D16 D(25,4,5,6) 57.1516 -DE/DX = 0.0 ! ! D17 D(25,4,5,23) 178.2015 -DE/DX = 0.0 ! ! D18 D(25,4,5,24) -64.0772 -DE/DX = 0.0 ! ! D19 D(26,4,5,6) -60.142 -DE/DX = 0.0 ! ! D20 D(26,4,5,23) 60.9079 -DE/DX = 0.0 ! ! D21 D(26,4,5,24) 178.6292 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 56.3288 -DE/DX = 0.0 ! ! D23 D(4,5,6,10) -61.5 -DE/DX = 0.0 ! ! D24 D(4,5,6,15) 176.3704 -DE/DX = 0.0 ! ! D25 D(23,5,6,7) -66.3334 -DE/DX = 0.0 ! ! D26 D(23,5,6,10) 175.8379 -DE/DX = 0.0 ! ! D27 D(23,5,6,15) 53.7083 -DE/DX = 0.0 ! ! D28 D(24,5,6,7) 179.011 -DE/DX = 0.0 ! ! D29 D(24,5,6,10) 61.1823 -DE/DX = 0.0 ! ! D30 D(24,5,6,15) -60.9474 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -113.5943 -DE/DX = 0.0 ! ! D32 D(10,6,7,8) 6.7807 -DE/DX = 0.0 ! ! D33 D(15,6,7,8) 128.9125 -DE/DX = 0.0 ! ! D34 D(5,6,10,9) 134.5963 -DE/DX = 0.0 ! ! D35 D(7,6,10,9) 12.7294 -DE/DX = 0.0 ! ! D36 D(15,6,10,9) -107.597 -DE/DX = 0.0 ! ! D37 D(5,6,15,16) 176.7072 -DE/DX = 0.0 ! ! D38 D(7,6,15,16) -61.6317 -DE/DX = 0.0 ! ! D39 D(10,6,15,16) 56.2694 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) -21.8735 -DE/DX = 0.0 ! ! D41 D(6,7,8,13) -142.6413 -DE/DX = 0.0 ! ! D42 D(6,7,8,14) 97.774 -DE/DX = 0.0 ! ! D43 D(7,8,9,10) 28.3176 -DE/DX = 0.0 ! ! D44 D(7,8,9,11) -90.5174 -DE/DX = 0.0 ! ! D45 D(7,8,9,12) 145.3529 -DE/DX = 0.0 ! ! D46 D(13,8,9,10) 145.7697 -DE/DX = 0.0 ! ! D47 D(13,8,9,11) 26.9347 -DE/DX = 0.0 ! ! D48 D(13,8,9,12) -97.195 -DE/DX = 0.0 ! ! D49 D(14,8,9,10) -90.3352 -DE/DX = 0.0 ! ! D50 D(14,8,9,11) 150.8298 -DE/DX = 0.0 ! ! D51 D(14,8,9,12) 26.7002 -DE/DX = 0.0 ! ! D52 D(8,9,10,6) -25.5315 -DE/DX = 0.0 ! ! D53 D(11,9,10,6) 94.2009 -DE/DX = 0.0 ! ! D54 D(12,9,10,6) -146.1349 -DE/DX = 0.0 ! ! D55 D(6,15,16,17) 175.9951 -DE/DX = 0.0 ! ! D56 D(6,15,16,21) -63.7647 -DE/DX = 0.0 ! ! D57 D(6,15,16,22) 55.4746 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 179.427 -DE/DX = 0.0 ! ! D59 D(15,16,17,19) -60.659 -DE/DX = 0.0 ! ! D60 D(15,16,17,20) 59.579 -DE/DX = 0.0 ! ! D61 D(21,16,17,18) 60.0295 -DE/DX = 0.0 ! ! D62 D(21,16,17,19) 179.9435 -DE/DX = 0.0 ! ! D63 D(21,16,17,20) -59.8184 -DE/DX = 0.0 ! ! D64 D(22,16,17,18) -60.839 -DE/DX = 0.0 ! ! D65 D(22,16,17,19) 59.075 -DE/DX = 0.0 ! ! D66 D(22,16,17,20) 179.3131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111021 -0.005806 0.064213 2 6 0 0.051138 -0.025571 1.579089 3 8 0 1.057900 -0.027330 2.251197 4 6 0 -1.338341 -0.047376 2.195137 5 6 0 -1.335239 -0.197720 3.708785 6 6 0 -2.724791 -0.168267 4.333751 7 8 0 -3.591454 -1.163028 3.786242 8 6 0 -4.649998 -0.541409 3.064055 9 6 0 -4.700245 0.862828 3.653351 10 8 0 -3.354958 1.082562 4.072611 11 1 0 -5.384525 0.924006 4.505569 12 1 0 -4.964724 1.631044 2.926517 13 1 0 -5.565036 -1.112840 3.225494 14 1 0 -4.421806 -0.524805 1.992882 15 8 0 -2.531454 -0.400367 5.687187 16 6 0 -3.680751 -0.355136 6.540151 17 6 0 -3.232201 -0.735317 7.937057 18 1 0 -4.080819 -0.703335 8.624574 19 1 0 -2.816122 -1.744171 7.948088 20 1 0 -2.468820 -0.044427 8.299156 21 1 0 -4.098569 0.656236 6.531060 22 1 0 -4.437209 -1.054427 6.171819 23 1 0 -0.865771 -1.138751 3.996805 24 1 0 -0.748474 0.598494 4.167396 25 1 0 -1.837833 0.882416 1.898619 26 1 0 -1.904711 -0.855370 1.719092 27 1 0 1.135094 0.160841 -0.264467 28 1 0 -0.240955 -0.964748 -0.328464 29 1 0 -0.544367 0.767561 -0.344609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516188 0.000000 3 O 2.383263 1.210497 0.000000 4 C 2.577444 1.520080 2.396981 0.000000 5 C 3.925736 2.547014 2.807260 1.521100 0.000000 6 C 5.128077 3.913350 4.320375 2.551573 1.523911 7 O 5.375964 4.408380 5.026198 2.975368 2.455265 8 C 5.652718 4.957004 5.788360 3.459213 3.394322 9 C 6.065041 5.259987 5.992883 3.775878 3.528612 10 O 5.409696 4.364298 4.901298 2.977988 2.418834 11 H 7.126796 6.245992 6.891449 4.759546 4.276663 12 H 6.052706 5.451496 6.283173 4.062347 4.138778 13 H 6.590663 5.952664 6.781656 4.479040 4.354560 14 H 4.953346 4.519700 5.508301 3.126755 3.546576 15 O 6.225447 4.866900 4.982835 3.707092 2.320791 16 C 7.512479 6.216731 6.399797 4.945781 3.680060 17 C 8.584346 7.190815 7.157878 6.085197 4.665379 18 H 9.557084 8.195809 8.214825 7.020621 5.653215 19 H 8.587523 7.192976 7.100010 6.177329 4.749338 20 H 8.629679 7.177036 7.001132 6.207821 4.730751 21 H 7.744615 6.496687 6.735997 5.187885 4.041098 22 H 7.686927 6.503612 6.828062 5.141122 4.052493 23 H 4.207489 2.815180 2.825404 2.158803 1.090364 24 H 4.235566 2.779958 2.706743 2.157521 1.090218 25 H 2.819931 2.120082 3.055686 1.096325 2.167025 26 H 2.742911 2.129205 3.121834 1.095558 2.171561 27 H 1.088360 2.146720 2.523873 3.494408 4.692317 28 H 1.094373 2.146190 3.036516 2.900757 4.252666 29 H 1.093053 2.164324 3.152351 2.782953 4.241138 6 7 8 9 10 6 C 0.000000 7 O 1.428433 0.000000 8 C 2.336190 1.424246 0.000000 9 C 2.329918 2.313259 1.523705 0.000000 10 O 1.424738 2.276096 2.309025 1.426135 0.000000 11 H 2.880410 2.843983 2.182873 1.094649 2.081282 12 H 3.199238 3.229835 2.199437 1.090135 2.050783 13 H 3.191777 2.052311 1.090821 2.198679 3.228288 14 H 2.913185 2.076765 1.095336 2.181791 2.836735 15 O 1.386737 2.306261 3.374750 3.230449 2.341814 16 C 2.411842 2.871355 3.613500 3.294908 2.874348 17 C 3.682775 4.188230 5.078769 4.802016 4.272435 18 H 4.531697 4.884695 5.591919 5.248772 4.943346 19 H 3.944014 4.273152 5.353831 5.365736 4.827016 20 H 3.975588 4.783092 5.693049 5.233151 4.463074 21 H 2.719419 3.331803 3.709252 2.947185 2.603591 22 H 2.663860 2.533391 3.157002 3.176119 3.185070 23 H 2.123989 2.733912 3.942995 4.339063 3.337069 24 H 2.126365 3.366122 4.211725 3.993822 2.652747 25 H 2.796515 3.289704 3.360624 3.357510 2.658565 26 H 2.825081 2.685678 3.073125 3.809013 3.376070 27 H 6.012539 6.364050 6.711147 7.063517 6.310339 28 H 5.342291 5.309988 5.579252 6.251412 5.766971 29 H 5.245672 5.484145 5.494415 5.767502 5.245043 11 12 13 14 15 11 H 0.000000 12 H 1.780321 0.000000 13 H 2.412451 2.824653 0.000000 14 H 3.056056 2.411249 1.781037 0.000000 15 O 3.360089 4.203419 3.971167 4.151723 0.000000 16 C 2.945942 4.318779 3.887364 4.610381 1.431949 17 C 4.377323 5.805757 5.271003 6.065699 2.380159 18 H 4.616718 6.220809 5.614327 6.642853 3.334751 19 H 5.056362 6.420649 5.500727 6.287253 2.645471 20 H 4.881649 6.156459 6.039049 6.619216 2.636854 21 H 2.414124 3.833172 4.025783 4.700468 2.069875 22 H 2.754631 4.245234 3.155351 4.212393 2.072333 23 H 4.993290 5.061491 4.762214 4.127714 2.485378 24 H 4.659752 4.514721 5.197607 4.414033 2.546862 25 H 4.401925 3.375569 4.430992 2.943819 4.059543 26 H 4.799973 4.123568 3.966550 2.553430 4.042970 27 H 8.114252 7.039293 7.661190 6.036958 7.012896 28 H 7.306954 6.296589 6.402998 4.802261 6.461654 29 H 6.853891 5.566455 6.441169 4.708355 6.457176 16 17 18 19 20 16 C 0.000000 17 C 1.515612 0.000000 18 H 2.150840 1.092636 0.000000 19 H 2.158538 1.091343 1.772127 0.000000 20 H 2.158568 1.091419 1.771609 1.770027 0.000000 21 H 1.094316 2.159593 2.496307 3.068321 2.504631 22 H 1.094032 2.161005 2.503255 2.501759 3.069238 23 H 3.873858 4.613929 5.651758 4.447813 4.719908 24 H 3.890711 4.707260 5.715393 4.904781 4.521546 25 H 5.145066 6.405003 7.265264 6.667239 6.498004 26 H 5.162089 6.359224 7.241839 6.357753 6.653802 27 H 8.352330 9.334954 10.342514 9.310597 9.293329 28 H 7.705953 8.793125 9.745244 8.702890 8.958024 29 H 7.648351 8.835671 9.752757 8.957593 8.892554 21 22 23 24 25 21 H 0.000000 22 H 1.780478 0.000000 23 H 4.482791 4.182459 0.000000 24 H 4.100412 4.511832 1.749537 0.000000 25 H 5.159612 5.363614 3.071222 2.532719 0.000000 26 H 5.500273 5.126397 2.519459 3.073239 1.748314 27 H 8.591614 8.599605 4.883731 4.835367 3.746719 28 H 8.035039 7.737588 4.373628 4.786863 3.304834 29 H 7.740773 7.806260 4.752389 4.519782 2.591971 26 27 28 29 26 H 0.000000 27 H 3.769298 0.000000 28 H 2.640556 1.778920 0.000000 29 H 2.956908 1.787490 1.758754 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 -4.450712 0.269944 0.137863 2 6 0 -3.208049 -0.582468 -0.029497 3 8 0 -3.280595 -1.779180 -0.196591 4 6 0 -1.878266 0.151585 0.029550 5 6 0 -0.667899 -0.768673 -0.013819 6 6 0 0.666399 -0.032534 -0.006562 7 8 0 0.804602 0.837187 1.118118 8 6 0 0.836793 2.193008 0.683157 9 6 0 1.264144 2.084117 -0.775333 10 8 0 0.774771 0.800242 -1.157483 11 1 0 2.352093 2.130862 -0.886855 12 1 0 0.805982 2.833832 -1.420630 13 1 0 1.546673 2.741630 1.303620 14 1 0 -0.154175 2.648733 0.783447 15 8 0 1.638670 -1.020446 0.035357 16 6 0 3.008626 -0.607618 -0.021835 17 6 0 3.869077 -1.844794 0.139731 18 1 0 4.926618 -1.574343 0.091592 19 1 0 3.678460 -2.325165 1.100948 20 1 0 3.661212 -2.566136 -0.652514 21 1 0 3.201706 -0.126657 -0.985642 22 1 0 3.207783 0.110726 0.778930 23 1 0 -0.673781 -1.445744 0.840835 24 1 0 -0.697783 -1.392078 -0.907714 25 1 0 -1.860456 0.855897 -0.810423 26 1 0 -1.873959 0.767458 0.935601 27 1 0 -5.338740 -0.323832 -0.070372 28 1 0 -4.501698 0.644893 1.164735 29 1 0 -4.420189 1.142096 -0.520305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543014 0.4240117 0.3538900 ********************************************************************** 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 -- -19.14522 -19.14368 -19.13339 -19.11437 -10.32631 Alpha occ. eigenvalues -- -10.26340 -10.23634 -10.23590 -10.21839 -10.18125 Alpha occ. eigenvalues -- -10.17659 -10.16853 -10.16143 -1.12224 -1.04918 Alpha occ. eigenvalues -- -1.03279 -1.01116 -0.81648 -0.78088 -0.75267 Alpha occ. eigenvalues -- -0.74310 -0.67809 -0.65531 -0.62039 -0.59226 Alpha occ. eigenvalues -- -0.54933 -0.52484 -0.52374 -0.50302 -0.48492 Alpha occ. eigenvalues -- -0.48030 -0.47222 -0.46121 -0.45221 -0.43486 Alpha occ. eigenvalues -- -0.43274 -0.42035 -0.40237 -0.39468 -0.38233 Alpha occ. eigenvalues -- -0.37191 -0.37071 -0.36748 -0.36072 -0.35602 Alpha occ. eigenvalues -- -0.34997 -0.33362 -0.30028 -0.28921 -0.27623 Alpha occ. eigenvalues -- -0.25555 Alpha virt. eigenvalues -- -0.02305 -0.00809 0.00246 0.01124 0.02145 Alpha virt. eigenvalues -- 0.02657 0.02956 0.03712 0.04240 0.04785 Alpha virt. eigenvalues -- 0.05070 0.05911 0.06373 0.07043 0.07082 Alpha virt. eigenvalues -- 0.07595 0.07870 0.08179 0.08702 0.09498 Alpha virt. eigenvalues -- 0.10692 0.10829 0.11229 0.11576 0.12568 Alpha virt. eigenvalues -- 0.12808 0.12944 0.13366 0.13815 0.14870 Alpha virt. eigenvalues -- 0.15141 0.15867 0.16197 0.16705 0.16855 Alpha virt. eigenvalues -- 0.17192 0.17785 0.18533 0.18866 0.19486 Alpha virt. eigenvalues -- 0.19631 0.19958 0.20660 0.21475 0.21644 Alpha virt. eigenvalues -- 0.21858 0.22461 0.22810 0.23519 0.24203 Alpha virt. eigenvalues -- 0.24661 0.25047 0.25776 0.25892 0.26402 Alpha virt. eigenvalues -- 0.26886 0.27293 0.27743 0.28327 0.28681 Alpha virt. eigenvalues -- 0.29394 0.29793 0.30600 0.31068 0.31205 Alpha virt. eigenvalues -- 0.31992 0.32147 0.32838 0.33891 0.34189 Alpha virt. eigenvalues -- 0.34752 0.35462 0.36274 0.36654 0.37191 Alpha virt. eigenvalues -- 0.38279 0.38997 0.40805 0.41002 0.42010 Alpha virt. eigenvalues -- 0.42516 0.43533 0.44120 0.45111 0.45397 Alpha virt. eigenvalues -- 0.47103 0.48386 0.49053 0.50146 0.51353 Alpha virt. eigenvalues -- 0.52054 0.52361 0.52803 0.53729 0.54472 Alpha virt. eigenvalues -- 0.55117 0.55871 0.57280 0.58562 0.58674 Alpha virt. eigenvalues -- 0.59186 0.59906 0.60819 0.60988 0.61350 Alpha virt. eigenvalues -- 0.61794 0.62462 0.63563 0.65228 0.65810 Alpha virt. eigenvalues -- 0.66948 0.67266 0.68073 0.68380 0.69284 Alpha virt. eigenvalues -- 0.70291 0.71245 0.71609 0.72159 0.72880 Alpha virt. eigenvalues -- 0.73717 0.73821 0.75093 0.75831 0.76300 Alpha virt. eigenvalues -- 0.78116 0.79837 0.80541 0.80976 0.83261 Alpha virt. eigenvalues -- 0.84150 0.87674 0.88744 0.89577 0.91207 Alpha virt. eigenvalues -- 0.91507 0.92980 0.94394 0.96515 0.97019 Alpha virt. eigenvalues -- 0.97891 0.98722 1.00122 1.01158 1.02523 Alpha virt. eigenvalues -- 1.03394 1.04722 1.05770 1.06781 1.07688 Alpha virt. eigenvalues -- 1.08638 1.09486 1.10892 1.11666 1.13347 Alpha virt. eigenvalues -- 1.13753 1.14257 1.15197 1.18944 1.19825 Alpha virt. eigenvalues -- 1.20793 1.21258 1.21720 1.23188 1.23581 Alpha virt. eigenvalues -- 1.23945 1.25395 1.25777 1.26916 1.27608 Alpha virt. eigenvalues -- 1.28397 1.29520 1.30372 1.31221 1.31638 Alpha virt. eigenvalues -- 1.32739 1.33921 1.35069 1.36708 1.37615 Alpha virt. eigenvalues -- 1.40451 1.41833 1.43671 1.44912 1.46092 Alpha virt. eigenvalues -- 1.46618 1.48662 1.49557 1.51784 1.53279 Alpha virt. eigenvalues -- 1.58869 1.59028 1.61149 1.63136 1.63493 Alpha virt. eigenvalues -- 1.64898 1.66699 1.68999 1.69659 1.71553 Alpha virt. eigenvalues -- 1.73430 1.74933 1.77508 1.78325 1.78941 Alpha virt. eigenvalues -- 1.80238 1.82046 1.82241 1.84376 1.85884 Alpha virt. eigenvalues -- 1.86164 1.87824 1.90508 1.90787 1.94286 Alpha virt. eigenvalues -- 1.94628 1.95809 1.98798 1.99457 2.03524 Alpha virt. eigenvalues -- 2.05082 2.09582 2.13032 2.15335 2.16172 Alpha virt. eigenvalues -- 2.17575 2.18235 2.21686 2.21841 2.22298 Alpha virt. eigenvalues -- 2.22700 2.23500 2.24165 2.25042 2.26702 Alpha virt. eigenvalues -- 2.28166 2.28971 2.29734 2.30462 2.31570 Alpha virt. eigenvalues -- 2.32722 2.33511 2.35698 2.36372 2.36758 Alpha virt. eigenvalues -- 2.37461 2.40647 2.41019 2.41952 2.42366 Alpha virt. eigenvalues -- 2.45329 2.46285 2.47816 2.51022 2.51901 Alpha virt. eigenvalues -- 2.52390 2.54122 2.56751 2.59487 2.60928 Alpha virt. eigenvalues -- 2.63093 2.63671 2.65487 2.68887 2.69328 Alpha virt. eigenvalues -- 2.70416 2.71321 2.74464 2.77583 2.79284 Alpha virt. eigenvalues -- 2.80843 2.81654 2.82831 2.87626 2.89096 Alpha virt. eigenvalues -- 2.91371 2.91648 2.92666 2.96522 2.98626 Alpha virt. eigenvalues -- 3.02945 3.08593 3.12418 3.15574 3.21043 Alpha virt. eigenvalues -- 3.22154 3.24585 3.25535 3.27963 3.28393 Alpha virt. eigenvalues -- 3.29624 3.30304 3.31993 3.33437 3.34313 Alpha virt. eigenvalues -- 3.36076 3.37333 3.38015 3.39501 3.41726 Alpha virt. eigenvalues -- 3.42259 3.43995 3.44586 3.45252 3.46358 Alpha virt. eigenvalues -- 3.48606 3.48976 3.49993 3.50339 3.52462 Alpha virt. eigenvalues -- 3.53859 3.54933 3.56734 3.58365 3.58830 Alpha virt. eigenvalues -- 3.60130 3.61337 3.62922 3.64585 3.65790 Alpha virt. eigenvalues -- 3.67731 3.69230 3.69891 3.70922 3.73770 Alpha virt. eigenvalues -- 3.76959 3.79457 3.82020 3.89160 3.90593 Alpha virt. eigenvalues -- 3.94536 3.97295 3.97953 4.06526 4.12545 Alpha virt. eigenvalues -- 4.16840 4.18441 4.19161 4.21212 4.23818 Alpha virt. eigenvalues -- 4.24300 4.25105 4.25879 4.27421 4.28008 Alpha virt. eigenvalues -- 4.32004 4.38871 4.48036 4.49572 4.50745 Alpha virt. eigenvalues -- 4.62061 5.09374 5.13696 5.15541 5.25147 Alpha virt. eigenvalues -- 5.31691 5.36032 5.48565 5.50654 5.56049 Alpha virt. eigenvalues -- 5.81125 5.90615 6.00294 6.82988 6.87844 Alpha virt. eigenvalues -- 6.94464 7.01337 7.02330 7.06980 7.07524 Alpha virt. eigenvalues -- 7.11609 7.13150 7.17640 7.21385 7.22686 Alpha virt. eigenvalues -- 7.23295 7.26005 7.31165 7.32739 7.46783 Alpha virt. eigenvalues -- 7.52202 7.55717 7.65241 23.85723 23.91268 Alpha virt. eigenvalues -- 23.91805 23.93955 23.98416 24.04264 24.07403 Alpha virt. eigenvalues -- 24.12364 24.16544 50.00642 50.02825 50.08023 Alpha virt. eigenvalues -- 50.12085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.785829 -0.125984 -0.069857 0.084340 -0.283769 -0.014299 2 C -0.125984 5.704804 0.332907 -0.399285 0.933838 -0.614937 3 O -0.069857 0.332907 8.171443 0.098379 -0.213103 0.104002 4 C 0.084340 -0.399285 0.098379 6.522377 -2.157450 1.190939 5 C -0.283769 0.933838 -0.213103 -2.157450 16.216914 -7.013394 6 C -0.014299 -0.614937 0.104002 1.190939 -7.013394 10.969995 7 O -0.001265 -0.013790 0.000129 -0.010094 -0.307492 0.636697 8 C -0.002512 -0.016274 0.000391 0.034747 -0.437034 0.029128 9 C 0.003708 0.023060 0.000156 -0.008672 0.227983 -0.394026 10 O 0.004945 -0.000602 0.000085 0.006271 -0.315202 0.553469 11 H 0.000005 0.000050 0.000001 0.003256 -0.056158 -0.001280 12 H -0.000342 -0.000909 -0.000006 -0.006657 0.016055 -0.000324 13 H -0.000073 -0.000022 0.000002 0.006100 -0.032346 0.013045 14 H 0.000278 0.007909 -0.000045 -0.004180 0.101133 -0.069165 15 O -0.002191 -0.001721 -0.001520 0.057813 -0.543901 0.369697 16 C -0.002581 -0.021768 -0.000232 0.023377 -0.835382 0.146205 17 C -0.000043 -0.001961 -0.000087 0.001867 -0.143922 0.090679 18 H 0.000000 0.000003 -0.000000 0.000123 0.001430 0.007192 19 H -0.000003 -0.000035 0.000000 -0.000626 -0.003337 -0.005858 20 H -0.000001 0.000000 0.000001 -0.000711 0.001141 -0.004236 21 H -0.000001 -0.000100 0.000001 -0.002642 0.012772 -0.025171 22 H 0.000018 0.000277 0.000001 -0.000735 0.022166 -0.002810 23 H 0.000629 0.009140 0.003630 -0.106344 0.453156 -0.020250 24 H 0.004317 -0.000754 0.004691 -0.072036 0.408937 -0.008439 25 H -0.026725 -0.013601 -0.003028 0.389009 -0.072737 0.063245 26 H 0.026441 -0.079576 -0.000335 0.460315 -0.110051 0.038582 27 H 0.451909 -0.075718 0.005605 0.005889 -0.000852 -0.000948 28 H 0.370375 -0.027592 0.000690 0.012898 -0.000754 0.007529 29 H 0.363927 -0.025144 0.002973 0.012717 0.005334 0.005363 7 8 9 10 11 12 1 C -0.001265 -0.002512 0.003708 0.004945 0.000005 -0.000342 2 C -0.013790 -0.016274 0.023060 -0.000602 0.000050 -0.000909 3 O 0.000129 0.000391 0.000156 0.000085 0.000001 -0.000006 4 C -0.010094 0.034747 -0.008672 0.006271 0.003256 -0.006657 5 C -0.307492 -0.437034 0.227983 -0.315202 -0.056158 0.016055 6 C 0.636697 0.029128 -0.394026 0.553469 -0.001280 -0.000324 7 O 8.068641 0.303534 -0.105622 -0.030535 -0.005200 0.008193 8 C 0.303534 5.323915 -0.064391 -0.073222 -0.044640 -0.020052 9 C -0.105622 -0.064391 5.307447 0.260577 0.428614 0.402425 10 O -0.030535 -0.073222 0.260577 8.092748 -0.055271 -0.046350 11 H -0.005200 -0.044640 0.428614 -0.055271 0.623404 -0.052045 12 H 0.008193 -0.020052 0.402425 -0.046350 -0.052045 0.593886 13 H -0.044979 0.404877 -0.009428 0.007929 -0.008211 0.004307 14 H -0.065921 0.411459 -0.051263 -0.003670 0.007152 -0.009423 15 O -0.012293 0.039440 0.021568 -0.014569 0.005507 -0.002122 16 C -0.045133 0.085360 -0.051163 -0.040173 0.036151 0.000904 17 C 0.004273 0.014289 -0.019075 0.007065 0.006850 0.000092 18 H 0.000201 0.000184 -0.000334 0.000218 -0.000047 0.000002 19 H 0.000272 0.001215 -0.001256 -0.000155 0.000020 0.000001 20 H -0.000355 -0.000797 0.000795 0.000004 -0.000030 0.000000 21 H -0.001414 0.007778 -0.024956 0.005821 -0.000457 0.000617 22 H -0.009387 -0.009390 0.000344 -0.003298 -0.001376 -0.000093 23 H -0.001561 0.003696 -0.001225 0.006040 0.000058 -0.000001 24 H 0.005935 -0.004577 0.006945 -0.000689 -0.000012 -0.000042 25 H 0.000553 0.003231 -0.006592 -0.004440 0.000013 0.000461 26 H -0.001996 -0.011429 0.006004 -0.000149 -0.000019 -0.000084 27 H -0.000004 0.000000 0.000014 0.000004 0.000000 -0.000000 28 H -0.000126 -0.000431 0.000351 0.000027 -0.000000 -0.000001 29 H 0.000076 0.000588 -0.000710 -0.000146 0.000000 0.000003 13 14 15 16 17 18 1 C -0.000073 0.000278 -0.002191 -0.002581 -0.000043 0.000000 2 C -0.000022 0.007909 -0.001721 -0.021768 -0.001961 0.000003 3 O 0.000002 -0.000045 -0.001520 -0.000232 -0.000087 -0.000000 4 C 0.006100 -0.004180 0.057813 0.023377 0.001867 0.000123 5 C -0.032346 0.101133 -0.543901 -0.835382 -0.143922 0.001430 6 C 0.013045 -0.069165 0.369697 0.146205 0.090679 0.007192 7 O -0.044979 -0.065921 -0.012293 -0.045133 0.004273 0.000201 8 C 0.404877 0.411459 0.039440 0.085360 0.014289 0.000184 9 C -0.009428 -0.051263 0.021568 -0.051163 -0.019075 -0.000334 10 O 0.007929 -0.003670 -0.014569 -0.040173 0.007065 0.000218 11 H -0.008211 0.007152 0.005507 0.036151 0.006850 -0.000047 12 H 0.004307 -0.009423 -0.002122 0.000904 0.000092 0.000002 13 H 0.593619 -0.053271 0.000884 0.004957 -0.001146 -0.000003 14 H -0.053271 0.636435 -0.003200 -0.010934 0.000413 0.000001 15 O 0.000884 -0.003200 8.416702 0.218278 -0.066795 0.011448 16 C 0.004957 -0.010934 0.218278 5.419149 0.140993 -0.051871 17 C -0.001146 0.000413 -0.066795 0.140993 5.278584 0.407859 18 H -0.000003 0.000001 0.011448 -0.051871 0.407859 0.566147 19 H -0.000005 -0.000001 -0.000347 -0.038167 0.427266 -0.028151 20 H 0.000002 0.000001 -0.001084 -0.046627 0.431733 -0.028190 21 H -0.000181 -0.000069 -0.040279 0.420201 -0.017067 -0.002990 22 H 0.001184 0.000191 -0.032640 0.381299 -0.004930 -0.003535 23 H -0.000010 0.000054 0.003157 0.001377 0.000456 0.000002 24 H 0.000056 -0.000131 0.003937 0.001174 -0.000845 0.000003 25 H -0.000004 -0.000392 0.000042 0.000815 0.000026 0.000000 26 H 0.000182 0.000079 0.000192 0.000193 -0.000112 0.000000 27 H -0.000000 0.000000 -0.000001 0.000001 0.000001 0.000000 28 H 0.000000 0.000018 0.000005 0.000055 0.000001 0.000000 29 H 0.000000 -0.000036 0.000009 0.000055 0.000001 0.000000 19 20 21 22 23 24 1 C -0.000003 -0.000001 -0.000001 0.000018 0.000629 0.004317 2 C -0.000035 0.000000 -0.000100 0.000277 0.009140 -0.000754 3 O 0.000000 0.000001 0.000001 0.000001 0.003630 0.004691 4 C -0.000626 -0.000711 -0.002642 -0.000735 -0.106344 -0.072036 5 C -0.003337 0.001141 0.012772 0.022166 0.453156 0.408937 6 C -0.005858 -0.004236 -0.025171 -0.002810 -0.020250 -0.008439 7 O 0.000272 -0.000355 -0.001414 -0.009387 -0.001561 0.005935 8 C 0.001215 -0.000797 0.007778 -0.009390 0.003696 -0.004577 9 C -0.001256 0.000795 -0.024956 0.000344 -0.001225 0.006945 10 O -0.000155 0.000004 0.005821 -0.003298 0.006040 -0.000689 11 H 0.000020 -0.000030 -0.000457 -0.001376 0.000058 -0.000012 12 H 0.000001 0.000000 0.000617 -0.000093 -0.000001 -0.000042 13 H -0.000005 0.000002 -0.000181 0.001184 -0.000010 0.000056 14 H -0.000001 0.000001 -0.000069 0.000191 0.000054 -0.000131 15 O -0.000347 -0.001084 -0.040279 -0.032640 0.003157 0.003937 16 C -0.038167 -0.046627 0.420201 0.381299 0.001377 0.001174 17 C 0.427266 0.431733 -0.017067 -0.004930 0.000456 -0.000845 18 H -0.028151 -0.028190 -0.002990 -0.003535 0.000002 0.000003 19 H 0.555974 -0.030810 0.007999 -0.009039 -0.000020 0.000003 20 H -0.030810 0.554854 -0.009105 0.007839 -0.000004 -0.000019 21 H 0.007999 -0.009105 0.612505 -0.062963 -0.000086 0.000210 22 H -0.009039 0.007839 -0.062963 0.600232 0.000183 -0.000031 23 H -0.000020 -0.000004 -0.000086 0.000183 0.533344 -0.029972 24 H 0.000003 -0.000019 0.000210 -0.000031 -0.029972 0.530402 25 H 0.000000 0.000000 -0.000007 0.000016 0.007457 -0.005440 26 H 0.000000 0.000000 0.000015 -0.000014 -0.005873 0.007716 27 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000006 0.000006 28 H -0.000000 -0.000000 -0.000000 -0.000000 0.000029 -0.000015 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000013 -0.000021 25 26 27 28 29 1 C -0.026725 0.026441 0.451909 0.370375 0.363927 2 C -0.013601 -0.079576 -0.075718 -0.027592 -0.025144 3 O -0.003028 -0.000335 0.005605 0.000690 0.002973 4 C 0.389009 0.460315 0.005889 0.012898 0.012717 5 C -0.072737 -0.110051 -0.000852 -0.000754 0.005334 6 C 0.063245 0.038582 -0.000948 0.007529 0.005363 7 O 0.000553 -0.001996 -0.000004 -0.000126 0.000076 8 C 0.003231 -0.011429 0.000000 -0.000431 0.000588 9 C -0.006592 0.006004 0.000014 0.000351 -0.000710 10 O -0.004440 -0.000149 0.000004 0.000027 -0.000146 11 H 0.000013 -0.000019 0.000000 -0.000000 0.000000 12 H 0.000461 -0.000084 -0.000000 -0.000001 0.000003 13 H -0.000004 0.000182 -0.000000 0.000000 0.000000 14 H -0.000392 0.000079 0.000000 0.000018 -0.000036 15 O 0.000042 0.000192 -0.000001 0.000005 0.000009 16 C 0.000815 0.000193 0.000001 0.000055 0.000055 17 C 0.000026 -0.000112 0.000001 0.000001 0.000001 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000007 0.000015 -0.000000 -0.000000 -0.000000 22 H 0.000016 -0.000014 -0.000000 -0.000000 0.000000 23 H 0.007457 -0.005873 -0.000006 0.000029 -0.000013 24 H -0.005440 0.007716 0.000006 -0.000015 -0.000021 25 H 0.569859 -0.045565 -0.000196 0.000354 0.002049 26 H -0.045565 0.583350 0.000145 0.000969 -0.000740 27 H -0.000196 0.000145 0.515259 -0.022299 -0.024621 28 H 0.000354 0.000969 -0.022299 0.549316 -0.030825 29 H 0.002049 -0.000740 -0.024621 -0.030825 0.561531 Mulliken charges: 1 1 C -0.567074 2 C 0.407787 3 O -0.436875 4 C -0.140985 5 C 0.126022 6 C -0.050628 7 O -0.371338 8 C 0.020917 9 C 0.048719 10 O -0.356732 11 H 0.113664 12 H 0.111508 13 H 0.112534 14 H 0.106578 15 O -0.426017 16 C 0.263490 17 C -0.556464 18 H 0.120307 19 H 0.125060 20 H 0.125598 21 H 0.119567 22 H 0.126492 23 H 0.142957 24 H 0.148692 25 H 0.141595 26 H 0.131759 27 H 0.145814 28 H 0.139424 29 H 0.127628 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154208 2 C 0.407787 3 O -0.436875 4 C 0.132369 5 C 0.417671 6 C -0.050628 7 O -0.371338 8 C 0.240030 9 C 0.273890 10 O -0.356732 15 O -0.426017 16 C 0.509549 17 C -0.185499 Electronic spatial extent (au): = 3234.1813 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1844 Y= 4.8778 Z= 0.2895 Tot= 5.0279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.0271 YY= -79.8000 ZZ= -82.0575 XY= -7.1056 XZ= -1.8575 YZ= -0.9292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2678 YY= -1.5051 ZZ= -3.7627 XY= -7.1056 XZ= -1.8575 YZ= -0.9292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.5746 YYY= 29.2100 ZZZ= -0.0188 XYY= 27.2304 XXY= 32.7537 XXZ= 4.2240 XZZ= -4.3318 YZZ= -0.8291 YYZ= 0.2759 XYZ= 2.6713 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3006.2401 YYYY= -902.6978 ZZZZ= -268.1351 XXXY= -88.4627 XXXZ= -15.6791 YYYX= -6.3716 YYYZ= -3.6655 ZZZX= 0.0101 ZZZY= -0.1695 XXYY= -738.0453 XXZZ= -559.2032 YYZZ= -182.5698 XXYZ= -6.9234 YYXZ= -1.9001 ZZXY= 4.5216 N-N= 8.751776254268D+02 E-N=-3.279050286232D+03 KE= 6.510954273009D+02 B after Tr= -0.031308 -0.004852 -0.012930 Rot= 0.999977 0.003235 -0.002934 -0.005264 Ang= 0.78 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,2,B3,1,A2,3,D1,0 C,4,B4,2,A3,1,D2,0 C,5,B5,4,A4,2,D3,0 O,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 O,6,B9,5,A8,4,D7,0 H,9,B10,10,A9,6,D8,0 H,9,B11,10,A10,6,D9,0 H,8,B12,9,A11,10,D10,0 H,8,B13,9,A12,10,D11,0 O,6,B14,5,A13,4,D12,0 C,15,B15,6,A14,5,D13,0 C,16,B16,15,A15,6,D14,0 H,17,B17,16,A16,15,D15,0 H,17,B18,16,A17,15,D16,0 H,17,B19,16,A18,15,D17,0 H,16,B20,15,A19,6,D18,0 H,16,B21,15,A20,6,D19,0 H,5,B22,4,A21,2,D20,0 H,5,B23,4,A22,2,D21,0 H,4,B24,2,A23,1,D22,0 H,4,B25,2,A24,1,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.51618817 B2=1.21049661 B3=1.52008002 B4=1.52109952 B5=1.52391104 B6=1.42843258 B7=1.42424604 B8=1.52370501 B9=1.42473768 B10=1.0946489 B11=1.0901347 B12=1.09082122 B13=1.09533564 B14=1.38673667 B15=1.43194928 B16=1.51561236 B17=1.09263613 B18=1.09134338 B19=1.09141875 B20=1.09431639 B21=1.09403209 B22=1.09036415 B23=1.09021782 B24=1.09632465 B25=1.09555794 B26=1.08835996 B27=1.09437252 B28=1.09305337 A1=121.46138412 A2=116.18122728 A3=113.75593291 A4=113.84897831 A5=112.49355567 A6=109.95874359 A7=103.33441523 A8=110.18832707 A9=110.6213216 A10=108.43867357 A11=113.44567752 A12=111.78473454 A13=105.65811468 A14=117.6569766 A15=107.67123566 A16=110.04418455 A17=110.73411397 A18=110.73194538 A19=109.31043618 A20=109.5251898 A21=110.42839803 A22=110.33522804 A23=107.13851855 A24=107.88043344 A25=109.93126687 A26=109.53479352 A27=111.05328478 D1=-179.8107292 D2=174.59197888 D3=177.86739341 D4=56.32876611 D5=-113.59425875 D6=-21.87353181 D7=-61.49996306 D8=94.20092657 D9=-146.13485931 D10=145.76971373 D11=-90.33516394 D12=176.37037253 D13=176.70720723 D14=175.99508495 D15=179.42695723 D16=-60.65904256 D17=59.57904528 D18=-63.7646696 D19=55.47456895 D20=-61.08270188 D21=56.63857332 D22=-62.70048404 D23=50.81810783 D24=-8.7406874 D25=111.21659678 D26=-130.7736135 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H16O4\ESSELMAN\31-May -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ temperature=358\\C9H16O4 orth oester (85 C)\\0,1\C,0.1110206388,-0.0058064375,0.0642128055\C,0.05113 7914,-0.0255709556,1.5790890304\O,1.0578997721,-0.027329857,2.25119728 51\C,-1.3383414375,-0.0473761705,2.1951368704\C,-1.3352390152,-0.19772 02764,3.7087850391\C,-2.7247912293,-0.1682667362,4.3337506307\O,-3.591 4544719,-1.1630275088,3.7862422273\C,-4.649997593,-0.5414093465,3.0640 552075\C,-4.7002452235,0.8628278176,3.6533514925\O,-3.3549578053,1.082 5623474,4.0726105585\H,-5.3845246958,0.9240060309,4.5055692177\H,-4.96 47240605,1.6310439347,2.9265168393\H,-5.5650358589,-1.1128404891,3.225 4935866\H,-4.421805945,-0.5248049853,1.9928815424\O,-2.5314540315,-0.4 003667529,5.6871865912\C,-3.6807511131,-0.3551358315,6.5401514871\C,-3 .2322012546,-0.7353166189,7.9370574991\H,-4.0808189172,-0.7033345579,8 .6245739865\H,-2.816121732,-1.7441706884,7.9480876648\H,-2.4688196373, -0.0444272579,8.299155935\H,-4.0985689909,0.6562364604,6.5310597833\H, -4.4372089967,-1.0544274952,6.1718189461\H,-0.8657708756,-1.1387507076 ,3.9968047765\H,-0.748473696,0.598494103,4.1673960095\H,-1.8378327991, 0.8824158062,1.8986187397\H,-1.9047107038,-0.8553704399,1.7190924353\H ,1.1350937898,0.1608408857,-0.2644667635\H,-0.2409552948,-0.9647479438 ,-0.3284643421\H,-0.5443669902,0.7675613629,-0.3446086344\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-653.6842335\RMSD=4.449e-09\RMSF=4.299e-06\ Dipole=-1.812636,0.1371832,-0.7800695\Quadrupole=-4.5831223,-2.6136481 ,7.1967704,-1.1053008,-1.1068114,-0.4896067\PG=C01 [X(C9H16O4)]\\@ The archive entry for this job was punched. A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 5 hours 12 minutes 55.3 seconds. Elapsed time: 0 days 0 hours 19 minutes 44.0 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 09:19:36 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-1704971/385339/Gau-537757.chk" ------------------------- C9H16O4 orthoester (85 C) ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1110206388,-0.0058064375,0.0642128055 C,0,0.051137914,-0.0255709556,1.5790890304 O,0,1.0578997721,-0.027329857,2.2511972851 C,0,-1.3383414375,-0.0473761705,2.1951368704 C,0,-1.3352390152,-0.1977202764,3.7087850391 C,0,-2.7247912293,-0.1682667362,4.3337506307 O,0,-3.5914544719,-1.1630275088,3.7862422273 C,0,-4.649997593,-0.5414093465,3.0640552075 C,0,-4.7002452235,0.8628278176,3.6533514925 O,0,-3.3549578053,1.0825623474,4.0726105585 H,0,-5.3845246958,0.9240060309,4.5055692177 H,0,-4.9647240605,1.6310439347,2.9265168393 H,0,-5.5650358589,-1.1128404891,3.2254935866 H,0,-4.421805945,-0.5248049853,1.9928815424 O,0,-2.5314540315,-0.4003667529,5.6871865912 C,0,-3.6807511131,-0.3551358315,6.5401514871 C,0,-3.2322012546,-0.7353166189,7.9370574991 H,0,-4.0808189172,-0.7033345579,8.6245739865 H,0,-2.816121732,-1.7441706884,7.9480876648 H,0,-2.4688196373,-0.0444272579,8.299155935 H,0,-4.0985689909,0.6562364604,6.5310597833 H,0,-4.4372089967,-1.0544274952,6.1718189461 H,0,-0.8657708756,-1.1387507076,3.9968047765 H,0,-0.748473696,0.598494103,4.1673960095 H,0,-1.8378327991,0.8824158062,1.8986187397 H,0,-1.9047107038,-0.8553704399,1.7190924353 H,0,1.1350937898,0.1608408857,-0.2644667635 H,0,-0.2409552948,-0.9647479438,-0.3284643421 H,0,-0.5443669902,0.7675613629,-0.3446086344 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 calculate D2E/DX2 analytically ! ! R2 R(1,27) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2105 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.5201 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5211 calculate D2E/DX2 analytically ! ! R8 R(4,25) 1.0963 calculate D2E/DX2 analytically ! ! R9 R(4,26) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5239 calculate D2E/DX2 analytically ! ! R11 R(5,23) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(5,24) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4284 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.4247 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.3867 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.4242 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.5237 calculate D2E/DX2 analytically ! ! R18 R(8,13) 1.0908 calculate D2E/DX2 analytically ! ! R19 R(8,14) 1.0953 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.4261 calculate D2E/DX2 analytically ! ! R21 R(9,11) 1.0946 calculate D2E/DX2 analytically ! ! R22 R(9,12) 1.0901 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4319 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.5156 calculate D2E/DX2 analytically ! ! R25 R(16,21) 1.0943 calculate D2E/DX2 analytically ! ! R26 R(16,22) 1.094 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R28 R(17,19) 1.0913 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,27) 109.9313 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 109.5348 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 111.0533 calculate D2E/DX2 analytically ! ! A4 A(27,1,28) 109.1738 calculate D2E/DX2 analytically ! ! A5 A(27,1,29) 110.053 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 107.0331 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.4614 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 116.1812 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 122.3571 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 113.7559 calculate D2E/DX2 analytically ! ! A11 A(2,4,25) 107.1385 calculate D2E/DX2 analytically ! ! A12 A(2,4,26) 107.8804 calculate D2E/DX2 analytically ! ! A13 A(5,4,25) 110.7258 calculate D2E/DX2 analytically ! ! A14 A(5,4,26) 111.1341 calculate D2E/DX2 analytically ! ! A15 A(25,4,26) 105.809 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.849 calculate D2E/DX2 analytically ! ! A17 A(4,5,23) 110.4284 calculate D2E/DX2 analytically ! ! A18 A(4,5,24) 110.3352 calculate D2E/DX2 analytically ! ! A19 A(6,5,23) 107.5147 calculate D2E/DX2 analytically ! ! A20 A(6,5,24) 107.7056 calculate D2E/DX2 analytically ! ! A21 A(23,5,24) 106.7055 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 112.4936 calculate D2E/DX2 analytically ! ! A23 A(5,6,10) 110.1883 calculate D2E/DX2 analytically ! ! A24 A(5,6,15) 105.6581 calculate D2E/DX2 analytically ! ! A25 A(7,6,10) 105.8301 calculate D2E/DX2 analytically ! ! A26 A(7,6,15) 110.0061 calculate D2E/DX2 analytically ! ! A27 A(10,6,15) 112.7987 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 109.9587 calculate D2E/DX2 analytically ! ! A29 A(7,8,9) 103.3344 calculate D2E/DX2 analytically ! ! A30 A(7,8,13) 108.6495 calculate D2E/DX2 analytically ! ! A31 A(7,8,14) 110.3442 calculate D2E/DX2 analytically ! ! A32 A(9,8,13) 113.4457 calculate D2E/DX2 analytically ! ! A33 A(9,8,14) 111.7847 calculate D2E/DX2 analytically ! ! A34 A(13,8,14) 109.113 calculate D2E/DX2 analytically ! ! A35 A(8,9,10) 102.9786 calculate D2E/DX2 analytically ! ! A36 A(8,9,11) 111.9143 calculate D2E/DX2 analytically ! ! A37 A(8,9,12) 113.5522 calculate D2E/DX2 analytically ! ! A38 A(10,9,11) 110.6213 calculate D2E/DX2 analytically ! ! A39 A(10,9,12) 108.4387 calculate D2E/DX2 analytically ! ! A40 A(11,9,12) 109.1494 calculate D2E/DX2 analytically ! ! A41 A(6,10,9) 109.6239 calculate D2E/DX2 analytically ! ! A42 A(6,15,16) 117.657 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 107.6712 calculate D2E/DX2 analytically ! ! A44 A(15,16,21) 109.3104 calculate D2E/DX2 analytically ! ! A45 A(15,16,22) 109.5252 calculate D2E/DX2 analytically ! ! A46 A(17,16,21) 110.6394 calculate D2E/DX2 analytically ! ! A47 A(17,16,22) 110.7691 calculate D2E/DX2 analytically ! ! A48 A(21,16,22) 108.9017 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 110.0442 calculate D2E/DX2 analytically ! ! A50 A(16,17,19) 110.7341 calculate D2E/DX2 analytically ! ! A51 A(16,17,20) 110.7319 calculate D2E/DX2 analytically ! ! A52 A(18,17,19) 108.47 calculate D2E/DX2 analytically ! ! A53 A(18,17,20) 108.418 calculate D2E/DX2 analytically ! ! A54 A(19,17,20) 108.3702 calculate D2E/DX2 analytically ! ! D1 D(27,1,2,3) -8.7407 calculate D2E/DX2 analytically ! ! D2 D(27,1,2,4) 171.4486 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) 111.2166 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,4) -68.5941 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -130.7736 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,4) 49.4157 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,5) 174.592 calculate D2E/DX2 analytically ! ! D8 D(1,2,4,25) -62.7005 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,26) 50.8181 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,5) -5.2169 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,25) 117.4906 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,26) -128.9908 calculate D2E/DX2 analytically ! ! D13 D(2,4,5,6) 177.8674 calculate D2E/DX2 analytically ! ! D14 D(2,4,5,23) -61.0827 calculate D2E/DX2 analytically ! ! D15 D(2,4,5,24) 56.6386 calculate D2E/DX2 analytically ! ! D16 D(25,4,5,6) 57.1516 calculate D2E/DX2 analytically ! ! D17 D(25,4,5,23) 178.2015 calculate D2E/DX2 analytically ! ! D18 D(25,4,5,24) -64.0772 calculate D2E/DX2 analytically ! ! D19 D(26,4,5,6) -60.142 calculate D2E/DX2 analytically ! ! D20 D(26,4,5,23) 60.9079 calculate D2E/DX2 analytically ! ! D21 D(26,4,5,24) 178.6292 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 56.3288 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,10) -61.5 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,15) 176.3704 calculate D2E/DX2 analytically ! ! D25 D(23,5,6,7) -66.3334 calculate D2E/DX2 analytically ! ! D26 D(23,5,6,10) 175.8379 calculate D2E/DX2 analytically ! ! D27 D(23,5,6,15) 53.7083 calculate D2E/DX2 analytically ! ! D28 D(24,5,6,7) 179.011 calculate D2E/DX2 analytically ! ! D29 D(24,5,6,10) 61.1823 calculate D2E/DX2 analytically ! ! D30 D(24,5,6,15) -60.9474 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -113.5943 calculate D2E/DX2 analytically ! ! D32 D(10,6,7,8) 6.7807 calculate D2E/DX2 analytically ! ! D33 D(15,6,7,8) 128.9125 calculate D2E/DX2 analytically ! ! D34 D(5,6,10,9) 134.5963 calculate D2E/DX2 analytically ! ! D35 D(7,6,10,9) 12.7294 calculate D2E/DX2 analytically ! ! D36 D(15,6,10,9) -107.597 calculate D2E/DX2 analytically ! ! D37 D(5,6,15,16) 176.7072 calculate D2E/DX2 analytically ! ! D38 D(7,6,15,16) -61.6317 calculate D2E/DX2 analytically ! ! D39 D(10,6,15,16) 56.2694 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,9) -21.8735 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,13) -142.6413 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,14) 97.774 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,10) 28.3176 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,11) -90.5174 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,12) 145.3529 calculate D2E/DX2 analytically ! ! D46 D(13,8,9,10) 145.7697 calculate D2E/DX2 analytically ! ! D47 D(13,8,9,11) 26.9347 calculate D2E/DX2 analytically ! ! D48 D(13,8,9,12) -97.195 calculate D2E/DX2 analytically ! ! D49 D(14,8,9,10) -90.3352 calculate D2E/DX2 analytically ! ! D50 D(14,8,9,11) 150.8298 calculate D2E/DX2 analytically ! ! D51 D(14,8,9,12) 26.7002 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,6) -25.5315 calculate D2E/DX2 analytically ! ! D53 D(11,9,10,6) 94.2009 calculate D2E/DX2 analytically ! ! D54 D(12,9,10,6) -146.1349 calculate D2E/DX2 analytically ! ! D55 D(6,15,16,17) 175.9951 calculate D2E/DX2 analytically ! ! D56 D(6,15,16,21) -63.7647 calculate D2E/DX2 analytically ! ! D57 D(6,15,16,22) 55.4746 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) 179.427 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,19) -60.659 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,20) 59.579 calculate D2E/DX2 analytically ! ! D61 D(21,16,17,18) 60.0295 calculate D2E/DX2 analytically ! ! D62 D(21,16,17,19) 179.9435 calculate D2E/DX2 analytically ! ! D63 D(21,16,17,20) -59.8184 calculate D2E/DX2 analytically ! ! D64 D(22,16,17,18) -60.839 calculate D2E/DX2 analytically ! ! D65 D(22,16,17,19) 59.075 calculate D2E/DX2 analytically ! ! D66 D(22,16,17,20) 179.3131 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 0.111021 -0.005806 0.064213 2 6 0 0.051138 -0.025571 1.579089 3 8 0 1.057900 -0.027330 2.251197 4 6 0 -1.338341 -0.047376 2.195137 5 6 0 -1.335239 -0.197720 3.708785 6 6 0 -2.724791 -0.168267 4.333751 7 8 0 -3.591454 -1.163028 3.786242 8 6 0 -4.649998 -0.541409 3.064055 9 6 0 -4.700245 0.862828 3.653351 10 8 0 -3.354958 1.082562 4.072611 11 1 0 -5.384525 0.924006 4.505569 12 1 0 -4.964724 1.631044 2.926517 13 1 0 -5.565036 -1.112840 3.225494 14 1 0 -4.421806 -0.524805 1.992882 15 8 0 -2.531454 -0.400367 5.687187 16 6 0 -3.680751 -0.355136 6.540151 17 6 0 -3.232201 -0.735317 7.937057 18 1 0 -4.080819 -0.703335 8.624574 19 1 0 -2.816122 -1.744171 7.948088 20 1 0 -2.468820 -0.044427 8.299156 21 1 0 -4.098569 0.656236 6.531060 22 1 0 -4.437209 -1.054427 6.171819 23 1 0 -0.865771 -1.138751 3.996805 24 1 0 -0.748474 0.598494 4.167396 25 1 0 -1.837833 0.882416 1.898619 26 1 0 -1.904711 -0.855370 1.719092 27 1 0 1.135094 0.160841 -0.264467 28 1 0 -0.240955 -0.964748 -0.328464 29 1 0 -0.544367 0.767561 -0.344609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516188 0.000000 3 O 2.383263 1.210497 0.000000 4 C 2.577444 1.520080 2.396981 0.000000 5 C 3.925736 2.547014 2.807260 1.521100 0.000000 6 C 5.128077 3.913350 4.320375 2.551573 1.523911 7 O 5.375964 4.408380 5.026198 2.975368 2.455265 8 C 5.652718 4.957004 5.788360 3.459213 3.394322 9 C 6.065041 5.259987 5.992883 3.775878 3.528612 10 O 5.409696 4.364298 4.901298 2.977988 2.418834 11 H 7.126796 6.245992 6.891449 4.759546 4.276663 12 H 6.052706 5.451496 6.283173 4.062347 4.138778 13 H 6.590663 5.952664 6.781656 4.479040 4.354560 14 H 4.953346 4.519700 5.508301 3.126755 3.546576 15 O 6.225447 4.866900 4.982835 3.707092 2.320791 16 C 7.512479 6.216731 6.399797 4.945781 3.680060 17 C 8.584346 7.190815 7.157878 6.085197 4.665379 18 H 9.557084 8.195809 8.214825 7.020621 5.653215 19 H 8.587523 7.192976 7.100010 6.177329 4.749338 20 H 8.629679 7.177036 7.001132 6.207821 4.730751 21 H 7.744615 6.496687 6.735997 5.187885 4.041098 22 H 7.686927 6.503612 6.828062 5.141122 4.052493 23 H 4.207489 2.815180 2.825404 2.158803 1.090364 24 H 4.235566 2.779958 2.706743 2.157521 1.090218 25 H 2.819931 2.120082 3.055686 1.096325 2.167025 26 H 2.742911 2.129205 3.121834 1.095558 2.171561 27 H 1.088360 2.146720 2.523873 3.494408 4.692317 28 H 1.094373 2.146190 3.036516 2.900757 4.252666 29 H 1.093053 2.164324 3.152351 2.782953 4.241138 6 7 8 9 10 6 C 0.000000 7 O 1.428433 0.000000 8 C 2.336190 1.424246 0.000000 9 C 2.329918 2.313259 1.523705 0.000000 10 O 1.424738 2.276096 2.309025 1.426135 0.000000 11 H 2.880410 2.843983 2.182873 1.094649 2.081282 12 H 3.199238 3.229835 2.199437 1.090135 2.050783 13 H 3.191777 2.052311 1.090821 2.198679 3.228288 14 H 2.913185 2.076765 1.095336 2.181791 2.836735 15 O 1.386737 2.306261 3.374750 3.230449 2.341814 16 C 2.411842 2.871355 3.613500 3.294908 2.874348 17 C 3.682775 4.188230 5.078769 4.802016 4.272435 18 H 4.531697 4.884695 5.591919 5.248772 4.943346 19 H 3.944014 4.273152 5.353831 5.365736 4.827016 20 H 3.975588 4.783092 5.693049 5.233151 4.463074 21 H 2.719419 3.331803 3.709252 2.947185 2.603591 22 H 2.663860 2.533391 3.157002 3.176119 3.185070 23 H 2.123989 2.733912 3.942995 4.339063 3.337069 24 H 2.126365 3.366122 4.211725 3.993822 2.652747 25 H 2.796515 3.289704 3.360624 3.357510 2.658565 26 H 2.825081 2.685678 3.073125 3.809013 3.376070 27 H 6.012539 6.364050 6.711147 7.063517 6.310339 28 H 5.342291 5.309988 5.579252 6.251412 5.766971 29 H 5.245672 5.484145 5.494415 5.767502 5.245043 11 12 13 14 15 11 H 0.000000 12 H 1.780321 0.000000 13 H 2.412451 2.824653 0.000000 14 H 3.056056 2.411249 1.781037 0.000000 15 O 3.360089 4.203419 3.971167 4.151723 0.000000 16 C 2.945942 4.318779 3.887364 4.610381 1.431949 17 C 4.377323 5.805757 5.271003 6.065699 2.380159 18 H 4.616718 6.220809 5.614327 6.642853 3.334751 19 H 5.056362 6.420649 5.500727 6.287253 2.645471 20 H 4.881649 6.156459 6.039049 6.619216 2.636854 21 H 2.414124 3.833172 4.025783 4.700468 2.069875 22 H 2.754631 4.245234 3.155351 4.212393 2.072333 23 H 4.993290 5.061491 4.762214 4.127714 2.485378 24 H 4.659752 4.514721 5.197607 4.414033 2.546862 25 H 4.401925 3.375569 4.430992 2.943819 4.059543 26 H 4.799973 4.123568 3.966550 2.553430 4.042970 27 H 8.114252 7.039293 7.661190 6.036958 7.012896 28 H 7.306954 6.296589 6.402998 4.802261 6.461654 29 H 6.853891 5.566455 6.441169 4.708355 6.457176 16 17 18 19 20 16 C 0.000000 17 C 1.515612 0.000000 18 H 2.150840 1.092636 0.000000 19 H 2.158538 1.091343 1.772127 0.000000 20 H 2.158568 1.091419 1.771609 1.770027 0.000000 21 H 1.094316 2.159593 2.496307 3.068321 2.504631 22 H 1.094032 2.161005 2.503255 2.501759 3.069238 23 H 3.873858 4.613929 5.651758 4.447813 4.719908 24 H 3.890711 4.707260 5.715393 4.904781 4.521546 25 H 5.145066 6.405003 7.265264 6.667239 6.498004 26 H 5.162089 6.359224 7.241839 6.357753 6.653802 27 H 8.352330 9.334954 10.342514 9.310597 9.293329 28 H 7.705953 8.793125 9.745244 8.702890 8.958024 29 H 7.648351 8.835671 9.752757 8.957593 8.892554 21 22 23 24 25 21 H 0.000000 22 H 1.780478 0.000000 23 H 4.482791 4.182459 0.000000 24 H 4.100412 4.511832 1.749537 0.000000 25 H 5.159612 5.363614 3.071222 2.532719 0.000000 26 H 5.500273 5.126397 2.519459 3.073239 1.748314 27 H 8.591614 8.599605 4.883731 4.835367 3.746719 28 H 8.035039 7.737588 4.373628 4.786863 3.304834 29 H 7.740773 7.806260 4.752389 4.519782 2.591971 26 27 28 29 26 H 0.000000 27 H 3.769298 0.000000 28 H 2.640556 1.778920 0.000000 29 H 2.956908 1.787490 1.758754 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 -4.450712 0.269944 0.137863 2 6 0 -3.208049 -0.582468 -0.029497 3 8 0 -3.280595 -1.779180 -0.196591 4 6 0 -1.878266 0.151585 0.029550 5 6 0 -0.667899 -0.768673 -0.013819 6 6 0 0.666399 -0.032534 -0.006562 7 8 0 0.804602 0.837187 1.118118 8 6 0 0.836793 2.193008 0.683157 9 6 0 1.264144 2.084117 -0.775333 10 8 0 0.774771 0.800242 -1.157483 11 1 0 2.352093 2.130862 -0.886855 12 1 0 0.805982 2.833832 -1.420630 13 1 0 1.546673 2.741630 1.303620 14 1 0 -0.154175 2.648733 0.783447 15 8 0 1.638670 -1.020446 0.035357 16 6 0 3.008626 -0.607618 -0.021835 17 6 0 3.869077 -1.844794 0.139731 18 1 0 4.926618 -1.574343 0.091592 19 1 0 3.678460 -2.325165 1.100948 20 1 0 3.661212 -2.566136 -0.652514 21 1 0 3.201706 -0.126657 -0.985642 22 1 0 3.207783 0.110726 0.778930 23 1 0 -0.673781 -1.445744 0.840835 24 1 0 -0.697783 -1.392078 -0.907714 25 1 0 -1.860456 0.855897 -0.810423 26 1 0 -1.873959 0.767458 0.935601 27 1 0 -5.338740 -0.323832 -0.070372 28 1 0 -4.501698 0.644893 1.164735 29 1 0 -4.420189 1.142096 -0.520305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543014 0.4240117 0.3538900 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 875.1776254268 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. One-electron integrals computed using PRISM. NBasis= 447 RedAO= T EigKep= 2.26D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385339/Gau-537757.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.684233502 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -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 0.11724522D+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. 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 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= 8.77D+01 2.68D+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= 2.42D+01 1.31D+00. 87 vectors produced by pass 2 Test12= 2.24D-14 1.11D-09 XBig12= 3.21D-01 5.19D-02. 87 vectors produced by pass 3 Test12= 2.24D-14 1.11D-09 XBig12= 1.01D-03 3.69D-03. 87 vectors produced by pass 4 Test12= 2.24D-14 1.11D-09 XBig12= 1.92D-06 1.30D-04. 70 vectors produced by pass 5 Test12= 2.24D-14 1.11D-09 XBig12= 2.39D-09 5.59D-06. 18 vectors produced by pass 6 Test12= 2.24D-14 1.11D-09 XBig12= 2.54D-12 1.65D-07. 3 vectors produced by pass 7 Test12= 2.24D-14 1.11D-09 XBig12= 2.51D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 526 with 90 vectors. Isotropic polarizability for W= 0.000000 121.09 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 -- -19.14522 -19.14368 -19.13339 -19.11437 -10.32631 Alpha occ. eigenvalues -- -10.26340 -10.23634 -10.23590 -10.21839 -10.18125 Alpha occ. eigenvalues -- -10.17659 -10.16853 -10.16143 -1.12224 -1.04918 Alpha occ. eigenvalues -- -1.03279 -1.01116 -0.81648 -0.78088 -0.75267 Alpha occ. eigenvalues -- -0.74310 -0.67809 -0.65531 -0.62039 -0.59226 Alpha occ. eigenvalues -- -0.54933 -0.52484 -0.52374 -0.50302 -0.48492 Alpha occ. eigenvalues -- -0.48030 -0.47222 -0.46121 -0.45221 -0.43486 Alpha occ. eigenvalues -- -0.43274 -0.42035 -0.40237 -0.39468 -0.38233 Alpha occ. eigenvalues -- -0.37191 -0.37071 -0.36748 -0.36072 -0.35602 Alpha occ. eigenvalues -- -0.34997 -0.33362 -0.30028 -0.28921 -0.27623 Alpha occ. eigenvalues -- -0.25555 Alpha virt. eigenvalues -- -0.02305 -0.00809 0.00246 0.01124 0.02145 Alpha virt. eigenvalues -- 0.02657 0.02956 0.03712 0.04240 0.04785 Alpha virt. eigenvalues -- 0.05070 0.05911 0.06373 0.07043 0.07082 Alpha virt. eigenvalues -- 0.07595 0.07870 0.08179 0.08702 0.09498 Alpha virt. eigenvalues -- 0.10692 0.10829 0.11229 0.11576 0.12568 Alpha virt. eigenvalues -- 0.12808 0.12944 0.13366 0.13815 0.14870 Alpha virt. eigenvalues -- 0.15141 0.15867 0.16197 0.16705 0.16855 Alpha virt. eigenvalues -- 0.17192 0.17785 0.18533 0.18866 0.19486 Alpha virt. eigenvalues -- 0.19631 0.19958 0.20660 0.21475 0.21644 Alpha virt. eigenvalues -- 0.21858 0.22461 0.22810 0.23519 0.24203 Alpha virt. eigenvalues -- 0.24661 0.25047 0.25776 0.25892 0.26402 Alpha virt. eigenvalues -- 0.26886 0.27293 0.27743 0.28327 0.28681 Alpha virt. eigenvalues -- 0.29394 0.29793 0.30600 0.31068 0.31205 Alpha virt. eigenvalues -- 0.31992 0.32147 0.32838 0.33891 0.34189 Alpha virt. eigenvalues -- 0.34752 0.35462 0.36274 0.36654 0.37191 Alpha virt. eigenvalues -- 0.38279 0.38997 0.40805 0.41002 0.42010 Alpha virt. eigenvalues -- 0.42516 0.43533 0.44120 0.45111 0.45397 Alpha virt. eigenvalues -- 0.47103 0.48386 0.49053 0.50146 0.51353 Alpha virt. eigenvalues -- 0.52054 0.52361 0.52803 0.53729 0.54472 Alpha virt. eigenvalues -- 0.55117 0.55871 0.57280 0.58562 0.58674 Alpha virt. eigenvalues -- 0.59186 0.59906 0.60819 0.60988 0.61350 Alpha virt. eigenvalues -- 0.61794 0.62462 0.63563 0.65228 0.65810 Alpha virt. eigenvalues -- 0.66948 0.67266 0.68073 0.68380 0.69284 Alpha virt. eigenvalues -- 0.70291 0.71245 0.71609 0.72159 0.72880 Alpha virt. eigenvalues -- 0.73717 0.73821 0.75093 0.75831 0.76300 Alpha virt. eigenvalues -- 0.78116 0.79837 0.80541 0.80976 0.83261 Alpha virt. eigenvalues -- 0.84150 0.87674 0.88744 0.89577 0.91207 Alpha virt. eigenvalues -- 0.91507 0.92980 0.94394 0.96515 0.97019 Alpha virt. eigenvalues -- 0.97891 0.98722 1.00122 1.01158 1.02523 Alpha virt. eigenvalues -- 1.03394 1.04722 1.05770 1.06781 1.07688 Alpha virt. eigenvalues -- 1.08638 1.09486 1.10892 1.11666 1.13347 Alpha virt. eigenvalues -- 1.13753 1.14257 1.15197 1.18944 1.19825 Alpha virt. eigenvalues -- 1.20793 1.21258 1.21720 1.23188 1.23581 Alpha virt. eigenvalues -- 1.23945 1.25395 1.25777 1.26916 1.27608 Alpha virt. eigenvalues -- 1.28397 1.29520 1.30372 1.31221 1.31638 Alpha virt. eigenvalues -- 1.32739 1.33921 1.35069 1.36708 1.37615 Alpha virt. eigenvalues -- 1.40451 1.41833 1.43671 1.44912 1.46092 Alpha virt. eigenvalues -- 1.46618 1.48662 1.49557 1.51784 1.53279 Alpha virt. eigenvalues -- 1.58869 1.59028 1.61149 1.63136 1.63493 Alpha virt. eigenvalues -- 1.64898 1.66699 1.68999 1.69659 1.71553 Alpha virt. eigenvalues -- 1.73430 1.74933 1.77508 1.78325 1.78941 Alpha virt. eigenvalues -- 1.80238 1.82046 1.82241 1.84376 1.85884 Alpha virt. eigenvalues -- 1.86164 1.87824 1.90508 1.90787 1.94286 Alpha virt. eigenvalues -- 1.94628 1.95809 1.98798 1.99457 2.03524 Alpha virt. eigenvalues -- 2.05082 2.09582 2.13032 2.15335 2.16172 Alpha virt. eigenvalues -- 2.17575 2.18235 2.21686 2.21841 2.22298 Alpha virt. eigenvalues -- 2.22700 2.23500 2.24165 2.25042 2.26702 Alpha virt. eigenvalues -- 2.28166 2.28971 2.29734 2.30462 2.31570 Alpha virt. eigenvalues -- 2.32722 2.33511 2.35698 2.36372 2.36758 Alpha virt. eigenvalues -- 2.37461 2.40647 2.41019 2.41952 2.42366 Alpha virt. eigenvalues -- 2.45329 2.46285 2.47816 2.51022 2.51901 Alpha virt. eigenvalues -- 2.52390 2.54122 2.56751 2.59487 2.60928 Alpha virt. eigenvalues -- 2.63093 2.63671 2.65487 2.68887 2.69328 Alpha virt. eigenvalues -- 2.70416 2.71321 2.74464 2.77583 2.79284 Alpha virt. eigenvalues -- 2.80843 2.81654 2.82831 2.87626 2.89096 Alpha virt. eigenvalues -- 2.91371 2.91648 2.92666 2.96522 2.98626 Alpha virt. eigenvalues -- 3.02945 3.08593 3.12418 3.15574 3.21043 Alpha virt. eigenvalues -- 3.22154 3.24585 3.25535 3.27963 3.28393 Alpha virt. eigenvalues -- 3.29624 3.30304 3.31993 3.33437 3.34313 Alpha virt. eigenvalues -- 3.36076 3.37333 3.38015 3.39501 3.41726 Alpha virt. eigenvalues -- 3.42259 3.43995 3.44586 3.45252 3.46358 Alpha virt. eigenvalues -- 3.48606 3.48976 3.49993 3.50339 3.52462 Alpha virt. eigenvalues -- 3.53859 3.54933 3.56734 3.58365 3.58830 Alpha virt. eigenvalues -- 3.60130 3.61337 3.62922 3.64585 3.65790 Alpha virt. eigenvalues -- 3.67731 3.69230 3.69891 3.70922 3.73770 Alpha virt. eigenvalues -- 3.76959 3.79457 3.82020 3.89160 3.90593 Alpha virt. eigenvalues -- 3.94536 3.97295 3.97953 4.06526 4.12545 Alpha virt. eigenvalues -- 4.16840 4.18441 4.19161 4.21212 4.23818 Alpha virt. eigenvalues -- 4.24300 4.25105 4.25879 4.27421 4.28008 Alpha virt. eigenvalues -- 4.32004 4.38871 4.48036 4.49572 4.50745 Alpha virt. eigenvalues -- 4.62061 5.09374 5.13696 5.15541 5.25147 Alpha virt. eigenvalues -- 5.31691 5.36032 5.48565 5.50654 5.56049 Alpha virt. eigenvalues -- 5.81125 5.90615 6.00294 6.82988 6.87844 Alpha virt. eigenvalues -- 6.94464 7.01337 7.02330 7.06980 7.07524 Alpha virt. eigenvalues -- 7.11609 7.13150 7.17640 7.21385 7.22686 Alpha virt. eigenvalues -- 7.23295 7.26005 7.31165 7.32739 7.46783 Alpha virt. eigenvalues -- 7.52202 7.55717 7.65241 23.85723 23.91268 Alpha virt. eigenvalues -- 23.91805 23.93955 23.98416 24.04264 24.07403 Alpha virt. eigenvalues -- 24.12364 24.16544 50.00642 50.02825 50.08023 Alpha virt. eigenvalues -- 50.12085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.785829 -0.125985 -0.069857 0.084340 -0.283769 -0.014299 2 C -0.125985 5.704804 0.332907 -0.399285 0.933838 -0.614937 3 O -0.069857 0.332907 8.171444 0.098379 -0.213103 0.104002 4 C 0.084340 -0.399285 0.098379 6.522376 -2.157450 1.190939 5 C -0.283769 0.933838 -0.213103 -2.157450 16.216914 -7.013394 6 C -0.014299 -0.614937 0.104002 1.190939 -7.013394 10.969995 7 O -0.001265 -0.013790 0.000129 -0.010094 -0.307492 0.636696 8 C -0.002512 -0.016274 0.000391 0.034747 -0.437034 0.029128 9 C 0.003708 0.023060 0.000156 -0.008672 0.227984 -0.394026 10 O 0.004945 -0.000602 0.000085 0.006271 -0.315202 0.553469 11 H 0.000005 0.000050 0.000001 0.003256 -0.056158 -0.001280 12 H -0.000342 -0.000909 -0.000006 -0.006657 0.016055 -0.000324 13 H -0.000073 -0.000022 0.000002 0.006100 -0.032346 0.013045 14 H 0.000278 0.007909 -0.000045 -0.004180 0.101133 -0.069165 15 O -0.002191 -0.001721 -0.001520 0.057813 -0.543901 0.369697 16 C -0.002581 -0.021768 -0.000232 0.023377 -0.835382 0.146205 17 C -0.000043 -0.001961 -0.000087 0.001867 -0.143922 0.090679 18 H 0.000000 0.000003 -0.000000 0.000123 0.001430 0.007192 19 H -0.000003 -0.000035 0.000000 -0.000626 -0.003337 -0.005858 20 H -0.000001 0.000000 0.000001 -0.000711 0.001141 -0.004236 21 H -0.000001 -0.000100 0.000001 -0.002642 0.012772 -0.025171 22 H 0.000018 0.000277 0.000001 -0.000735 0.022166 -0.002810 23 H 0.000629 0.009140 0.003630 -0.106344 0.453156 -0.020250 24 H 0.004317 -0.000754 0.004691 -0.072036 0.408937 -0.008439 25 H -0.026725 -0.013601 -0.003028 0.389009 -0.072737 0.063245 26 H 0.026441 -0.079576 -0.000335 0.460315 -0.110050 0.038582 27 H 0.451909 -0.075718 0.005605 0.005889 -0.000852 -0.000948 28 H 0.370375 -0.027592 0.000690 0.012898 -0.000754 0.007529 29 H 0.363927 -0.025144 0.002973 0.012717 0.005334 0.005363 7 8 9 10 11 12 1 C -0.001265 -0.002512 0.003708 0.004945 0.000005 -0.000342 2 C -0.013790 -0.016274 0.023060 -0.000602 0.000050 -0.000909 3 O 0.000129 0.000391 0.000156 0.000085 0.000001 -0.000006 4 C -0.010094 0.034747 -0.008672 0.006271 0.003256 -0.006657 5 C -0.307492 -0.437034 0.227984 -0.315202 -0.056158 0.016055 6 C 0.636696 0.029128 -0.394026 0.553469 -0.001280 -0.000324 7 O 8.068641 0.303534 -0.105622 -0.030535 -0.005200 0.008193 8 C 0.303534 5.323915 -0.064391 -0.073222 -0.044640 -0.020052 9 C -0.105622 -0.064391 5.307448 0.260578 0.428614 0.402425 10 O -0.030535 -0.073222 0.260578 8.092748 -0.055271 -0.046350 11 H -0.005200 -0.044640 0.428614 -0.055271 0.623404 -0.052045 12 H 0.008193 -0.020052 0.402425 -0.046350 -0.052045 0.593885 13 H -0.044979 0.404877 -0.009428 0.007929 -0.008211 0.004307 14 H -0.065921 0.411459 -0.051263 -0.003670 0.007152 -0.009423 15 O -0.012293 0.039440 0.021568 -0.014569 0.005507 -0.002122 16 C -0.045133 0.085360 -0.051163 -0.040173 0.036151 0.000904 17 C 0.004273 0.014289 -0.019075 0.007065 0.006850 0.000092 18 H 0.000201 0.000184 -0.000334 0.000218 -0.000047 0.000002 19 H 0.000272 0.001215 -0.001256 -0.000155 0.000020 0.000001 20 H -0.000355 -0.000797 0.000795 0.000004 -0.000030 0.000000 21 H -0.001414 0.007778 -0.024956 0.005821 -0.000457 0.000617 22 H -0.009387 -0.009390 0.000344 -0.003298 -0.001376 -0.000093 23 H -0.001561 0.003696 -0.001225 0.006040 0.000058 -0.000001 24 H 0.005935 -0.004577 0.006945 -0.000689 -0.000012 -0.000042 25 H 0.000553 0.003231 -0.006592 -0.004440 0.000013 0.000461 26 H -0.001996 -0.011429 0.006004 -0.000149 -0.000019 -0.000084 27 H -0.000004 0.000000 0.000014 0.000004 0.000000 -0.000000 28 H -0.000126 -0.000431 0.000351 0.000027 -0.000000 -0.000001 29 H 0.000076 0.000588 -0.000710 -0.000146 0.000000 0.000003 13 14 15 16 17 18 1 C -0.000073 0.000278 -0.002191 -0.002581 -0.000043 0.000000 2 C -0.000022 0.007909 -0.001721 -0.021768 -0.001961 0.000003 3 O 0.000002 -0.000045 -0.001520 -0.000232 -0.000087 -0.000000 4 C 0.006100 -0.004180 0.057813 0.023377 0.001867 0.000123 5 C -0.032346 0.101133 -0.543901 -0.835382 -0.143922 0.001430 6 C 0.013045 -0.069165 0.369697 0.146205 0.090679 0.007192 7 O -0.044979 -0.065921 -0.012293 -0.045133 0.004273 0.000201 8 C 0.404877 0.411459 0.039440 0.085360 0.014289 0.000184 9 C -0.009428 -0.051263 0.021568 -0.051163 -0.019075 -0.000334 10 O 0.007929 -0.003670 -0.014569 -0.040173 0.007065 0.000218 11 H -0.008211 0.007152 0.005507 0.036151 0.006850 -0.000047 12 H 0.004307 -0.009423 -0.002122 0.000904 0.000092 0.000002 13 H 0.593619 -0.053271 0.000884 0.004957 -0.001146 -0.000003 14 H -0.053271 0.636435 -0.003200 -0.010934 0.000413 0.000001 15 O 0.000884 -0.003200 8.416702 0.218278 -0.066795 0.011448 16 C 0.004957 -0.010934 0.218278 5.419149 0.140993 -0.051871 17 C -0.001146 0.000413 -0.066795 0.140993 5.278584 0.407859 18 H -0.000003 0.000001 0.011448 -0.051871 0.407859 0.566147 19 H -0.000005 -0.000001 -0.000347 -0.038167 0.427266 -0.028151 20 H 0.000002 0.000001 -0.001084 -0.046627 0.431733 -0.028190 21 H -0.000181 -0.000069 -0.040279 0.420201 -0.017067 -0.002990 22 H 0.001184 0.000191 -0.032640 0.381299 -0.004930 -0.003535 23 H -0.000010 0.000054 0.003157 0.001377 0.000456 0.000002 24 H 0.000056 -0.000131 0.003937 0.001174 -0.000845 0.000003 25 H -0.000004 -0.000392 0.000042 0.000815 0.000026 0.000000 26 H 0.000182 0.000079 0.000192 0.000193 -0.000112 0.000000 27 H -0.000000 0.000000 -0.000001 0.000001 0.000001 0.000000 28 H 0.000000 0.000018 0.000005 0.000055 0.000001 0.000000 29 H 0.000000 -0.000036 0.000009 0.000055 0.000001 0.000000 19 20 21 22 23 24 1 C -0.000003 -0.000001 -0.000001 0.000018 0.000629 0.004317 2 C -0.000035 0.000000 -0.000100 0.000277 0.009140 -0.000754 3 O 0.000000 0.000001 0.000001 0.000001 0.003630 0.004691 4 C -0.000626 -0.000711 -0.002642 -0.000735 -0.106344 -0.072036 5 C -0.003337 0.001141 0.012772 0.022166 0.453156 0.408937 6 C -0.005858 -0.004236 -0.025171 -0.002810 -0.020250 -0.008439 7 O 0.000272 -0.000355 -0.001414 -0.009387 -0.001561 0.005935 8 C 0.001215 -0.000797 0.007778 -0.009390 0.003696 -0.004577 9 C -0.001256 0.000795 -0.024956 0.000344 -0.001225 0.006945 10 O -0.000155 0.000004 0.005821 -0.003298 0.006040 -0.000689 11 H 0.000020 -0.000030 -0.000457 -0.001376 0.000058 -0.000012 12 H 0.000001 0.000000 0.000617 -0.000093 -0.000001 -0.000042 13 H -0.000005 0.000002 -0.000181 0.001184 -0.000010 0.000056 14 H -0.000001 0.000001 -0.000069 0.000191 0.000054 -0.000131 15 O -0.000347 -0.001084 -0.040279 -0.032640 0.003157 0.003937 16 C -0.038167 -0.046627 0.420201 0.381299 0.001377 0.001174 17 C 0.427266 0.431733 -0.017067 -0.004930 0.000456 -0.000845 18 H -0.028151 -0.028190 -0.002990 -0.003535 0.000002 0.000003 19 H 0.555974 -0.030810 0.007999 -0.009039 -0.000020 0.000003 20 H -0.030810 0.554854 -0.009105 0.007839 -0.000004 -0.000019 21 H 0.007999 -0.009105 0.612505 -0.062963 -0.000086 0.000210 22 H -0.009039 0.007839 -0.062963 0.600232 0.000183 -0.000031 23 H -0.000020 -0.000004 -0.000086 0.000183 0.533344 -0.029973 24 H 0.000003 -0.000019 0.000210 -0.000031 -0.029973 0.530402 25 H 0.000000 0.000000 -0.000007 0.000016 0.007457 -0.005440 26 H 0.000000 0.000000 0.000015 -0.000014 -0.005873 0.007716 27 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000006 0.000006 28 H -0.000000 -0.000000 -0.000000 -0.000000 0.000029 -0.000015 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000013 -0.000021 25 26 27 28 29 1 C -0.026725 0.026441 0.451909 0.370375 0.363927 2 C -0.013601 -0.079576 -0.075718 -0.027592 -0.025144 3 O -0.003028 -0.000335 0.005605 0.000690 0.002973 4 C 0.389009 0.460315 0.005889 0.012898 0.012717 5 C -0.072737 -0.110050 -0.000852 -0.000754 0.005334 6 C 0.063245 0.038582 -0.000948 0.007529 0.005363 7 O 0.000553 -0.001996 -0.000004 -0.000126 0.000076 8 C 0.003231 -0.011429 0.000000 -0.000431 0.000588 9 C -0.006592 0.006004 0.000014 0.000351 -0.000710 10 O -0.004440 -0.000149 0.000004 0.000027 -0.000146 11 H 0.000013 -0.000019 0.000000 -0.000000 0.000000 12 H 0.000461 -0.000084 -0.000000 -0.000001 0.000003 13 H -0.000004 0.000182 -0.000000 0.000000 0.000000 14 H -0.000392 0.000079 0.000000 0.000018 -0.000036 15 O 0.000042 0.000192 -0.000001 0.000005 0.000009 16 C 0.000815 0.000193 0.000001 0.000055 0.000055 17 C 0.000026 -0.000112 0.000001 0.000001 0.000001 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000007 0.000015 -0.000000 -0.000000 -0.000000 22 H 0.000016 -0.000014 -0.000000 -0.000000 0.000000 23 H 0.007457 -0.005873 -0.000006 0.000029 -0.000013 24 H -0.005440 0.007716 0.000006 -0.000015 -0.000021 25 H 0.569859 -0.045565 -0.000196 0.000354 0.002049 26 H -0.045565 0.583351 0.000145 0.000969 -0.000740 27 H -0.000196 0.000145 0.515259 -0.022299 -0.024621 28 H 0.000354 0.000969 -0.022299 0.549316 -0.030825 29 H 0.002049 -0.000740 -0.024621 -0.030825 0.561531 Mulliken charges: 1 1 C -0.567074 2 C 0.407787 3 O -0.436875 4 C -0.140985 5 C 0.126022 6 C -0.050628 7 O -0.371339 8 C 0.020917 9 C 0.048719 10 O -0.356732 11 H 0.113664 12 H 0.111508 13 H 0.112534 14 H 0.106579 15 O -0.426017 16 C 0.263490 17 C -0.556464 18 H 0.120307 19 H 0.125060 20 H 0.125598 21 H 0.119567 22 H 0.126492 23 H 0.142957 24 H 0.148692 25 H 0.141595 26 H 0.131759 27 H 0.145814 28 H 0.139424 29 H 0.127628 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154208 2 C 0.407787 3 O -0.436875 4 C 0.132369 5 C 0.417671 6 C -0.050628 7 O -0.371339 8 C 0.240030 9 C 0.273890 10 O -0.356732 15 O -0.426017 16 C 0.509549 17 C -0.185499 APT charges: 1 1 C -0.128727 2 C 0.848012 3 O -0.696460 4 C -0.099496 5 C -0.007939 6 C 1.332613 7 O -0.765617 8 C 0.426953 9 C 0.417948 10 O -0.765769 11 H -0.055619 12 H -0.014690 13 H -0.019299 14 H -0.056522 15 O -0.911395 16 C 0.496054 17 C 0.054119 18 H -0.018352 19 H -0.008147 20 H -0.007893 21 H -0.050245 22 H -0.044055 23 H 0.005917 24 H 0.013395 25 H 0.010248 26 H 0.004177 27 H 0.007422 28 H 0.018771 29 H 0.014598 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.087936 2 C 0.848012 3 O -0.696460 4 C -0.085071 5 C 0.011373 6 C 1.332613 7 O -0.765617 8 C 0.351132 9 C 0.347638 10 O -0.765769 15 O -0.911395 16 C 0.401753 17 C 0.019727 Electronic spatial extent (au): = 3234.1813 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1844 Y= 4.8778 Z= 0.2895 Tot= 5.0279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.0271 YY= -79.8000 ZZ= -82.0575 XY= -7.1056 XZ= -1.8575 YZ= -0.9292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2678 YY= -1.5051 ZZ= -3.7627 XY= -7.1056 XZ= -1.8575 YZ= -0.9292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.5746 YYY= 29.2100 ZZZ= -0.0188 XYY= 27.2304 XXY= 32.7537 XXZ= 4.2240 XZZ= -4.3318 YZZ= -0.8291 YYZ= 0.2759 XYZ= 2.6713 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3006.2402 YYYY= -902.6978 ZZZZ= -268.1351 XXXY= -88.4628 XXXZ= -15.6791 YYYX= -6.3716 YYYZ= -3.6655 ZZZX= 0.0101 ZZZY= -0.1695 XXYY= -738.0453 XXZZ= -559.2032 YYZZ= -182.5698 XXYZ= -6.9234 YYXZ= -1.9001 ZZXY= 4.5216 N-N= 8.751776254268D+02 E-N=-3.279050287241D+03 KE= 6.510954280901D+02 Exact polarizability: 140.967 -3.252 125.981 -1.031 1.151 96.335 Approx polarizability: 161.561 1.154 181.596 -0.344 2.719 150.589 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 --- -2.9868 -0.0004 0.0003 0.0004 2.8128 3.3337 Low frequencies --- 23.9017 49.3709 69.7599 Diagonal vibrational polarizability: 39.9452665 21.3783991 189.2919970 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 -- 23.8983 49.3670 69.7597 Red. masses -- 2.9352 3.7213 2.5272 Frc consts -- 0.0010 0.0053 0.0072 IR Inten -- 3.5884 0.4051 0.6457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.24 -0.01 0.02 -0.18 0.02 0.08 -0.04 2 6 -0.00 -0.01 0.02 0.01 0.01 -0.05 -0.01 0.03 0.01 3 8 0.01 -0.04 0.26 0.02 0.02 -0.11 -0.05 0.04 -0.05 4 6 -0.00 0.00 -0.04 0.01 -0.00 0.14 0.02 -0.03 0.11 5 6 0.00 0.00 -0.03 0.00 -0.01 0.23 0.00 -0.05 0.02 6 6 -0.00 0.00 -0.01 0.00 -0.01 0.12 -0.00 -0.04 -0.02 7 8 -0.00 -0.04 0.02 0.07 0.06 0.05 0.03 -0.07 -0.00 8 6 0.00 -0.02 0.07 0.01 0.04 -0.03 0.02 -0.06 0.03 9 6 0.00 0.03 0.06 -0.08 -0.04 -0.05 -0.06 -0.02 0.01 10 8 0.00 0.04 0.02 -0.06 -0.08 0.06 -0.07 -0.01 -0.00 11 1 0.00 0.03 0.06 -0.09 -0.02 -0.12 -0.07 -0.01 -0.06 12 1 0.00 0.05 0.09 -0.14 -0.09 -0.07 -0.10 -0.01 0.05 13 1 0.01 -0.04 0.08 0.03 0.09 -0.11 0.06 -0.08 0.01 14 1 0.00 -0.02 0.08 0.00 0.02 0.00 0.03 -0.05 0.10 15 8 -0.00 0.00 -0.04 0.01 -0.00 0.11 0.02 -0.02 -0.08 16 6 -0.00 0.00 -0.02 0.00 -0.00 -0.05 0.01 0.03 -0.14 17 6 -0.00 -0.00 -0.08 0.02 -0.01 -0.20 0.07 0.12 0.16 18 1 -0.00 -0.00 -0.06 0.02 -0.00 -0.33 0.06 0.16 0.09 19 1 0.00 -0.04 -0.10 0.15 -0.04 -0.19 0.10 0.35 0.28 20 1 -0.00 0.03 -0.11 -0.08 0.02 -0.20 0.11 -0.09 0.34 21 1 -0.00 0.04 -0.00 -0.12 0.02 -0.07 -0.00 -0.17 -0.24 22 1 0.00 -0.03 0.01 0.11 -0.02 -0.06 -0.05 0.22 -0.30 23 1 -0.01 -0.00 -0.03 0.02 0.08 0.30 0.04 -0.08 -0.00 24 1 0.01 0.01 -0.03 -0.01 -0.10 0.30 -0.05 -0.01 -0.00 25 1 -0.01 -0.01 -0.05 0.10 0.02 0.16 0.05 0.06 0.19 26 1 0.01 0.02 -0.05 -0.09 -0.03 0.15 0.03 -0.13 0.18 27 1 -0.01 -0.07 0.04 0.01 0.03 -0.32 -0.00 0.08 0.07 28 1 0.03 0.46 -0.39 -0.14 -0.02 -0.17 0.07 0.24 -0.09 29 1 -0.06 -0.23 -0.60 0.09 0.04 -0.15 0.02 -0.01 -0.17 4 5 6 A A A Frequencies -- 76.9390 83.7699 107.8940 Red. masses -- 3.2801 1.3434 2.0413 Frc consts -- 0.0114 0.0056 0.0140 IR Inten -- 0.2808 1.0652 4.5070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.17 -0.03 0.00 -0.01 0.04 -0.01 0.00 -0.05 2 6 -0.00 -0.06 0.00 0.01 0.00 0.02 -0.00 -0.00 0.02 3 8 0.10 -0.06 -0.04 0.01 0.02 -0.08 -0.01 -0.00 0.01 4 6 -0.06 0.04 0.07 0.01 -0.00 0.09 -0.00 -0.02 0.11 5 6 -0.03 0.09 0.04 0.00 0.00 -0.03 -0.00 -0.01 0.01 6 6 -0.02 0.07 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.04 7 8 0.05 0.05 0.01 -0.01 0.02 -0.01 0.04 -0.02 -0.04 8 6 0.17 0.06 0.02 -0.04 0.01 -0.03 0.10 -0.01 -0.01 9 6 0.11 0.03 0.00 -0.01 0.00 -0.02 -0.03 0.01 -0.05 10 8 -0.04 0.08 0.01 0.02 -0.01 -0.01 -0.08 0.02 -0.03 11 1 0.11 -0.08 -0.04 -0.00 0.02 0.01 -0.04 -0.00 -0.15 12 1 0.16 0.08 0.02 0.00 -0.01 -0.04 -0.09 0.03 0.01 13 1 0.25 -0.02 -0.00 -0.08 0.04 -0.02 0.19 -0.08 -0.06 14 1 0.22 0.15 0.06 -0.06 -0.02 -0.06 0.14 0.05 0.10 15 8 -0.06 0.03 -0.05 0.00 0.00 0.02 0.00 0.01 -0.12 16 6 -0.04 -0.06 -0.11 0.01 -0.01 0.05 0.01 0.03 0.16 17 6 -0.12 -0.09 0.09 -0.01 -0.03 -0.02 -0.01 0.00 0.03 18 1 -0.10 -0.18 0.02 -0.01 -0.03 0.02 0.00 0.03 0.31 19 1 -0.14 0.09 0.17 -0.03 -0.09 -0.06 -0.20 -0.24 -0.13 20 1 -0.19 -0.21 0.21 -0.00 0.03 -0.07 0.17 0.19 -0.19 21 1 -0.01 -0.21 -0.18 0.02 0.05 0.08 0.15 0.23 0.29 22 1 0.01 0.05 -0.21 0.01 -0.06 0.10 -0.12 -0.13 0.34 23 1 0.01 0.08 0.04 0.03 -0.07 -0.08 0.05 -0.04 -0.01 24 1 -0.04 0.08 0.05 -0.02 0.08 -0.08 -0.05 0.02 -0.01 25 1 -0.08 0.08 0.10 -0.00 0.10 0.17 0.01 0.08 0.19 26 1 -0.11 -0.00 0.10 0.02 -0.11 0.16 -0.01 -0.11 0.18 27 1 -0.03 -0.28 0.04 -0.02 -0.14 0.51 0.01 0.04 -0.22 28 1 -0.10 -0.07 -0.07 0.26 0.45 -0.11 -0.13 -0.11 -0.01 29 1 -0.19 -0.23 -0.12 -0.21 -0.30 -0.35 0.08 0.07 0.05 7 8 9 A A A Frequencies -- 109.8819 122.5938 185.2377 Red. masses -- 2.3650 2.2799 4.1214 Frc consts -- 0.0168 0.0202 0.0833 IR Inten -- 3.6800 1.3354 11.1961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.03 0.00 -0.05 -0.13 -0.10 -0.00 2 6 -0.04 -0.01 -0.03 -0.03 -0.01 0.03 0.02 0.11 0.01 3 8 -0.07 -0.01 -0.04 -0.03 -0.01 0.03 0.20 0.09 0.02 4 6 -0.03 -0.02 -0.12 -0.02 -0.03 0.14 -0.03 0.20 -0.01 5 6 -0.03 -0.03 0.04 -0.02 -0.01 -0.11 -0.09 0.11 -0.01 6 6 -0.03 -0.01 0.03 -0.02 -0.00 -0.01 -0.02 -0.07 -0.00 7 8 -0.05 -0.01 0.02 -0.11 0.01 -0.01 0.07 -0.09 -0.00 8 6 0.19 -0.01 0.02 0.03 0.00 -0.04 -0.02 -0.09 0.00 9 6 0.09 -0.07 -0.01 0.16 -0.06 0.01 -0.03 -0.05 -0.01 10 8 -0.06 -0.02 0.02 0.06 -0.02 -0.01 0.08 -0.09 -0.01 11 1 0.09 -0.18 -0.08 0.18 -0.18 0.12 -0.03 0.04 -0.02 12 1 0.13 -0.03 0.02 0.30 -0.03 -0.05 -0.10 -0.08 0.01 13 1 0.33 -0.15 -0.02 0.01 -0.04 0.02 -0.05 -0.05 -0.00 14 1 0.28 0.17 0.08 0.06 0.08 -0.14 -0.04 -0.14 0.01 15 8 -0.01 0.00 0.03 -0.01 0.01 0.07 -0.07 -0.12 0.00 16 6 -0.03 0.07 0.03 -0.02 0.04 -0.01 -0.09 -0.01 0.02 17 6 0.05 0.12 -0.05 0.03 0.07 -0.05 0.10 0.13 -0.01 18 1 0.03 0.19 -0.04 0.02 0.11 -0.14 0.05 0.35 0.06 19 1 0.09 0.04 -0.08 0.13 0.08 -0.03 0.15 0.04 -0.05 20 1 0.10 0.15 -0.10 -0.00 0.05 -0.02 0.29 0.14 -0.06 21 1 -0.06 0.13 0.05 -0.09 0.02 -0.04 -0.15 0.05 0.04 22 1 -0.05 0.04 0.07 0.01 0.06 -0.04 -0.19 -0.00 0.04 23 1 -0.06 0.07 0.12 0.02 -0.19 -0.25 -0.18 0.10 -0.02 24 1 0.02 -0.14 0.12 -0.04 0.18 -0.24 -0.17 0.11 -0.01 25 1 -0.01 -0.16 -0.24 -0.05 0.18 0.31 -0.03 0.19 -0.02 26 1 -0.03 0.13 -0.23 0.01 -0.24 0.29 -0.03 0.20 -0.01 27 1 -0.05 -0.04 0.32 -0.01 0.05 -0.26 -0.01 -0.27 -0.02 28 1 0.17 0.21 -0.01 -0.18 -0.15 0.00 -0.21 -0.13 0.01 29 1 -0.14 -0.13 -0.12 0.09 0.10 0.08 -0.28 -0.09 0.02 10 11 12 A A A Frequencies -- 204.1109 226.6471 252.1389 Red. masses -- 1.9212 5.9327 1.2377 Frc consts -- 0.0472 0.1796 0.0464 IR Inten -- 0.8728 1.8261 1.0553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 0.19 0.03 0.00 0.01 0.00 0.00 2 6 -0.03 -0.01 0.01 0.19 0.07 0.00 0.00 -0.01 -0.00 3 8 -0.05 -0.01 -0.01 0.30 0.06 0.00 -0.01 -0.01 -0.00 4 6 -0.03 -0.01 0.01 0.14 0.05 0.00 0.00 -0.01 -0.00 5 6 -0.00 0.01 0.10 -0.00 -0.07 0.04 0.00 -0.00 -0.01 6 6 0.01 0.01 -0.01 -0.09 -0.04 -0.01 0.00 0.00 0.02 7 8 0.08 -0.00 -0.00 -0.24 -0.02 0.01 -0.03 0.02 0.01 8 6 -0.11 -0.00 -0.05 -0.07 -0.03 -0.02 0.02 0.02 0.01 9 6 0.15 -0.05 0.05 0.04 -0.12 0.03 -0.02 0.01 -0.01 10 8 -0.03 0.03 -0.00 -0.23 -0.01 0.01 0.04 -0.02 0.01 11 1 0.18 -0.25 0.28 0.06 -0.37 0.14 -0.03 0.07 -0.04 12 1 0.41 0.02 -0.05 0.27 -0.03 -0.02 -0.08 -0.02 -0.00 13 1 -0.33 0.15 0.07 -0.07 -0.08 0.03 0.06 -0.01 -0.01 14 1 -0.22 -0.19 -0.27 -0.04 0.06 -0.12 0.04 0.06 0.04 15 8 0.01 0.00 -0.09 -0.03 0.04 -0.04 -0.01 -0.00 0.05 16 6 0.01 0.01 -0.02 -0.05 0.05 -0.03 -0.01 -0.02 -0.10 17 6 0.03 0.02 0.01 -0.13 -0.00 -0.01 -0.01 -0.00 0.00 18 1 0.02 0.07 0.23 -0.10 -0.08 0.11 -0.00 0.08 0.57 19 1 -0.13 -0.08 -0.08 -0.26 -0.02 -0.04 -0.44 -0.21 -0.19 20 1 0.21 0.09 -0.10 -0.11 0.05 -0.05 0.42 0.15 -0.25 21 1 0.06 0.02 -0.00 -0.02 0.03 -0.03 -0.07 -0.12 -0.16 22 1 -0.03 -0.01 0.00 -0.04 0.05 -0.03 0.05 0.06 -0.18 23 1 0.03 0.12 0.19 -0.02 -0.01 0.09 -0.00 -0.02 -0.03 24 1 -0.03 -0.11 0.19 -0.05 -0.12 0.08 0.02 0.02 -0.03 25 1 -0.01 -0.07 -0.04 0.21 0.01 -0.03 -0.00 -0.00 0.01 26 1 -0.07 0.06 -0.04 0.19 0.08 -0.02 0.00 -0.02 0.00 27 1 -0.03 -0.00 0.01 0.19 0.04 0.00 0.00 0.02 0.00 28 1 -0.03 0.02 -0.01 0.20 0.03 0.01 0.02 0.00 0.00 29 1 -0.03 -0.01 -0.02 0.20 0.04 0.01 0.02 0.00 0.00 13 14 15 A A A Frequencies -- 309.4339 328.2531 352.9451 Red. masses -- 4.2077 3.4589 3.1784 Frc consts -- 0.2374 0.2196 0.2333 IR Inten -- 4.0749 2.7718 4.2951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.07 -0.00 -0.03 -0.01 -0.01 0.09 0.03 0.00 2 6 -0.05 0.11 0.01 -0.01 0.00 0.04 0.02 -0.05 0.00 3 8 -0.01 0.10 0.01 -0.01 0.01 -0.02 0.02 -0.05 -0.01 4 6 -0.00 0.06 -0.02 0.00 -0.01 0.08 -0.03 -0.00 0.02 5 6 0.00 -0.03 -0.02 0.01 -0.02 0.18 -0.03 0.04 0.03 6 6 0.03 -0.01 -0.00 0.01 -0.01 -0.09 -0.04 0.04 -0.02 7 8 -0.15 0.00 0.01 -0.21 -0.03 -0.05 -0.10 0.06 -0.03 8 6 -0.02 0.00 0.00 -0.00 -0.02 0.03 -0.01 0.08 -0.00 9 6 -0.03 -0.03 -0.00 0.01 0.06 0.02 -0.00 0.08 0.01 10 8 -0.12 0.00 0.01 0.24 -0.02 -0.07 -0.05 0.08 -0.00 11 1 -0.03 -0.10 -0.01 0.00 0.24 0.01 0.00 0.03 0.02 12 1 0.01 -0.01 -0.00 -0.11 0.02 0.05 0.03 0.09 -0.00 13 1 0.05 -0.06 -0.01 0.08 -0.16 0.07 0.02 0.02 0.02 14 1 0.03 0.09 0.02 0.07 0.12 0.07 0.02 0.14 0.01 15 8 0.17 0.07 0.00 0.01 0.00 -0.10 -0.10 -0.09 -0.03 16 6 0.24 -0.05 -0.02 0.01 0.03 -0.01 -0.05 -0.21 0.02 17 6 0.17 -0.13 0.01 -0.04 0.00 0.00 0.23 -0.06 0.01 18 1 0.19 -0.19 0.07 -0.02 -0.06 -0.05 0.14 0.31 -0.06 19 1 0.10 -0.13 -0.00 -0.03 0.04 0.02 0.48 -0.11 0.03 20 1 0.17 -0.12 -0.01 -0.12 -0.01 0.03 0.46 -0.14 0.02 21 1 0.29 -0.10 -0.04 0.06 0.06 0.01 -0.03 -0.18 0.04 22 1 0.32 -0.04 -0.05 -0.04 -0.00 0.03 -0.07 -0.21 0.03 23 1 -0.04 -0.03 -0.02 0.15 0.31 0.44 0.02 0.09 0.07 24 1 -0.02 -0.01 -0.02 -0.14 -0.35 0.42 -0.04 -0.02 0.07 25 1 0.03 0.05 -0.03 0.04 -0.08 0.01 -0.05 -0.00 0.02 26 1 0.06 0.08 -0.03 -0.02 0.08 0.01 -0.06 -0.00 0.02 27 1 -0.06 -0.28 -0.02 -0.00 -0.03 -0.04 0.01 0.14 0.01 28 1 -0.32 -0.09 0.00 -0.08 0.02 -0.02 0.14 0.05 -0.00 29 1 -0.39 -0.06 -0.00 -0.01 -0.03 -0.03 0.19 0.03 -0.00 16 17 18 A A A Frequencies -- 453.6250 475.1261 485.6391 Red. masses -- 3.1202 4.5123 2.1745 Frc consts -- 0.3783 0.6002 0.3022 IR Inten -- 5.4375 0.6740 0.4541 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.01 0.01 0.03 -0.01 -0.00 0.02 -0.01 2 6 -0.05 -0.10 -0.07 -0.01 -0.04 0.18 -0.01 -0.04 0.24 3 8 0.05 -0.12 0.01 0.03 -0.01 -0.07 0.02 0.00 -0.09 4 6 -0.16 0.13 0.01 -0.04 0.01 0.03 -0.02 -0.00 0.01 5 6 -0.11 0.18 0.01 -0.03 0.02 -0.00 -0.01 0.02 -0.04 6 6 -0.00 -0.00 0.01 -0.01 0.00 -0.15 0.00 -0.00 0.05 7 8 -0.03 -0.04 0.03 0.06 -0.12 -0.15 -0.02 0.03 0.06 8 6 -0.01 -0.06 0.01 0.01 -0.12 0.05 -0.00 0.03 -0.02 9 6 -0.02 -0.07 -0.01 0.01 0.07 0.03 -0.01 -0.03 -0.01 10 8 0.01 -0.07 -0.01 -0.09 0.11 -0.16 0.03 -0.04 0.05 11 1 -0.02 -0.04 -0.02 0.02 -0.01 0.06 -0.01 -0.00 -0.03 12 1 -0.04 -0.07 0.00 0.08 0.19 0.13 -0.04 -0.07 -0.04 13 1 0.01 -0.06 -0.02 -0.01 -0.18 0.12 -0.00 0.06 -0.04 14 1 0.01 -0.04 0.01 -0.00 -0.14 0.09 -0.00 0.04 -0.04 15 8 0.08 0.06 -0.02 0.02 0.04 0.28 0.00 -0.01 -0.09 16 6 0.12 0.05 -0.01 0.02 0.01 0.03 0.01 0.00 -0.01 17 6 0.03 -0.03 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 18 1 0.06 -0.15 0.02 0.01 -0.02 0.04 0.01 -0.01 -0.01 19 1 -0.05 -0.00 -0.00 -0.02 -0.05 -0.03 -0.00 0.02 0.01 20 1 -0.05 -0.01 0.00 0.02 0.03 -0.04 -0.01 -0.01 0.01 21 1 0.15 0.04 -0.01 -0.13 -0.11 -0.06 0.06 0.04 0.02 22 1 0.14 0.04 -0.01 0.19 0.10 -0.09 -0.04 -0.03 0.03 23 1 -0.20 0.16 -0.00 0.09 0.17 0.12 -0.05 -0.13 -0.16 24 1 -0.18 0.18 0.01 -0.17 -0.14 0.12 0.02 0.18 -0.15 25 1 -0.24 0.22 0.09 -0.20 -0.21 -0.16 -0.23 -0.33 -0.28 26 1 -0.34 0.02 0.09 0.07 0.25 -0.13 0.15 0.35 -0.24 27 1 -0.12 0.35 0.10 -0.01 0.10 -0.17 0.01 0.08 -0.24 28 1 0.34 0.06 0.03 -0.20 0.17 -0.08 -0.31 0.22 -0.10 29 1 0.29 0.09 0.05 0.26 -0.06 -0.12 0.29 -0.10 -0.17 19 20 21 A A A Frequencies -- 571.1229 669.5794 675.2361 Red. masses -- 4.9832 2.5476 4.9496 Frc consts -- 0.9577 0.6729 1.3296 IR Inten -- 19.9603 1.0482 5.9727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.21 0.04 0.01 -0.00 0.00 -0.10 0.07 0.02 2 6 -0.16 0.01 -0.05 0.00 0.00 0.01 -0.02 -0.01 -0.01 3 8 0.30 -0.02 0.00 -0.00 0.00 -0.00 0.05 -0.01 -0.00 4 6 -0.12 -0.17 -0.02 0.00 -0.00 -0.01 0.04 -0.09 -0.01 5 6 -0.08 -0.22 -0.00 -0.01 -0.01 -0.02 0.17 0.09 -0.00 6 6 -0.04 -0.03 0.01 -0.01 0.00 -0.09 -0.01 0.16 0.01 7 8 0.06 0.03 -0.03 0.07 0.10 -0.07 0.00 -0.05 0.17 8 6 0.02 0.06 -0.01 -0.05 0.13 0.13 -0.00 -0.16 0.03 9 6 0.02 0.06 0.01 -0.09 -0.11 0.13 -0.03 -0.14 -0.05 10 8 0.05 0.02 0.03 0.02 -0.12 -0.08 0.03 -0.06 -0.15 11 1 0.02 0.09 0.00 -0.05 -0.29 0.51 -0.03 -0.10 -0.07 12 1 -0.00 0.03 -0.01 0.26 -0.12 -0.11 -0.05 -0.02 0.09 13 1 -0.01 0.06 0.02 0.28 0.01 -0.12 -0.02 -0.03 -0.06 14 1 0.00 0.03 -0.01 0.06 0.29 0.50 -0.02 -0.18 -0.02 15 8 0.01 0.01 -0.01 -0.01 0.03 -0.01 -0.11 0.27 -0.02 16 6 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.10 -0.08 0.01 17 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.04 0.01 18 1 0.02 -0.04 0.01 -0.00 0.02 -0.00 -0.08 0.34 -0.05 19 1 -0.01 -0.00 0.00 0.02 -0.00 0.00 0.27 -0.10 0.03 20 1 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.27 -0.10 -0.01 21 1 0.03 0.01 -0.00 0.03 0.00 0.01 0.04 -0.12 0.01 22 1 0.03 0.01 -0.00 0.00 -0.01 0.01 0.06 -0.09 -0.01 23 1 -0.03 -0.21 0.01 0.01 0.03 0.01 0.32 0.11 0.02 24 1 -0.00 -0.23 0.00 -0.04 -0.05 0.00 0.36 0.07 0.00 25 1 0.03 -0.13 0.02 -0.01 0.02 0.01 0.03 -0.04 0.02 26 1 -0.03 -0.19 -0.00 0.02 -0.03 0.01 0.04 -0.10 0.00 27 1 -0.41 0.48 0.11 0.01 -0.01 -0.01 -0.11 0.08 0.02 28 1 0.01 0.20 0.05 -0.01 0.00 -0.00 -0.10 0.06 0.02 29 1 -0.03 0.23 0.07 0.01 -0.01 -0.01 -0.11 0.07 0.01 22 23 24 A A A Frequencies -- 692.1230 742.0344 791.9429 Red. masses -- 4.5854 1.3503 7.6357 Frc consts -- 1.2942 0.4380 2.8215 IR Inten -- 4.2094 1.0521 14.6623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.11 0.03 -0.01 0.01 -0.03 -0.03 0.02 0.00 2 6 -0.06 -0.07 -0.00 -0.01 0.01 -0.07 0.00 -0.01 -0.01 3 8 0.04 -0.08 -0.01 0.00 -0.01 0.02 -0.00 -0.02 -0.00 4 6 0.06 0.03 -0.02 0.00 -0.00 0.10 0.03 0.01 0.01 5 6 0.28 0.19 -0.02 0.02 0.01 0.09 0.07 0.07 0.01 6 6 0.17 -0.00 -0.02 0.01 0.00 0.03 -0.04 0.12 -0.00 7 8 -0.09 0.00 -0.02 -0.02 -0.01 -0.04 0.01 -0.07 -0.42 8 6 -0.02 0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.06 -0.04 9 6 -0.03 -0.03 0.01 -0.00 0.01 0.01 -0.00 -0.06 0.05 10 8 -0.10 0.01 0.01 0.00 0.01 -0.05 0.02 -0.08 0.42 11 1 -0.02 -0.13 0.09 0.00 -0.01 0.07 -0.02 0.02 -0.04 12 1 0.08 -0.02 -0.05 0.05 0.05 0.02 -0.17 -0.34 -0.14 13 1 0.06 -0.04 -0.03 0.02 -0.05 0.01 -0.01 -0.32 0.17 14 1 0.01 0.09 0.09 0.01 0.01 0.06 -0.00 -0.05 0.03 15 8 0.08 -0.23 0.02 0.00 -0.01 -0.00 -0.01 0.19 -0.02 16 6 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 -0.07 -0.04 0.01 17 6 -0.06 0.07 -0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.00 18 1 -0.04 -0.06 0.01 -0.00 -0.00 0.00 -0.09 0.26 -0.04 19 1 -0.16 0.09 -0.01 -0.01 0.01 0.00 0.17 -0.07 0.02 20 1 -0.16 0.08 0.00 -0.01 0.00 0.00 0.17 -0.06 -0.01 21 1 -0.13 0.04 0.00 -0.01 0.01 0.00 0.10 -0.07 0.01 22 1 -0.16 0.01 0.02 -0.01 -0.01 0.01 0.11 -0.05 -0.01 23 1 0.33 0.27 0.05 0.10 -0.38 -0.23 0.16 0.05 -0.01 24 1 0.35 0.08 0.06 -0.04 0.41 -0.20 0.13 0.10 -0.02 25 1 -0.05 0.14 0.07 0.12 -0.38 -0.23 0.00 -0.02 -0.02 26 1 -0.01 -0.06 0.05 -0.11 0.40 -0.19 -0.01 0.05 -0.02 27 1 -0.27 0.25 0.02 -0.05 0.02 0.12 -0.04 0.03 0.02 28 1 -0.14 0.15 0.01 0.21 -0.12 0.03 -0.01 0.01 0.01 29 1 -0.04 0.09 0.01 -0.15 0.10 0.09 -0.05 0.03 0.01 25 26 27 A A A Frequencies -- 835.0635 842.0893 862.1257 Red. masses -- 1.0975 2.9716 2.0573 Frc consts -- 0.4509 1.2415 0.9009 IR Inten -- 2.7061 11.2069 38.7350 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.11 -0.00 0.02 0.00 0.00 0.06 2 6 0.00 0.00 0.00 -0.03 -0.10 -0.01 0.01 -0.00 0.01 3 8 0.00 0.01 0.00 -0.05 -0.12 -0.02 0.00 0.00 -0.00 4 6 -0.01 -0.01 -0.01 0.22 0.23 0.00 -0.00 -0.01 -0.10 5 6 0.00 0.00 0.00 -0.04 -0.10 0.01 -0.00 0.00 0.09 6 6 -0.00 0.01 0.02 -0.00 -0.07 0.00 -0.01 0.01 0.21 7 8 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.05 -0.08 8 6 0.00 -0.01 -0.00 0.01 0.02 -0.00 -0.03 -0.02 -0.04 9 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 0.03 -0.03 10 8 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 0.04 -0.07 11 1 0.00 0.00 0.02 0.01 0.04 -0.01 0.02 -0.04 0.27 12 1 0.01 0.01 0.01 -0.00 0.04 0.03 0.23 0.14 -0.08 13 1 0.00 -0.02 0.00 -0.02 0.03 0.01 0.15 -0.21 -0.08 14 1 0.00 -0.01 0.01 0.00 0.01 -0.03 0.03 0.03 0.25 15 8 0.00 0.00 0.02 -0.00 0.07 -0.00 -0.01 -0.00 -0.02 16 6 0.00 -0.01 -0.06 -0.03 -0.02 -0.00 0.01 0.01 0.00 17 6 0.00 -0.01 -0.05 -0.02 -0.01 -0.01 0.01 -0.00 0.01 18 1 0.00 0.02 0.19 -0.06 0.15 0.01 0.02 -0.05 -0.02 19 1 -0.20 0.42 0.13 0.06 0.03 0.03 0.01 -0.06 -0.02 20 1 0.20 -0.37 0.24 0.11 -0.08 0.02 -0.04 0.05 -0.03 21 1 -0.08 0.46 0.16 0.00 0.03 0.03 0.00 -0.04 -0.02 22 1 0.09 -0.40 0.28 0.04 -0.08 0.03 -0.01 0.06 -0.04 23 1 -0.01 -0.00 0.00 -0.21 -0.12 -0.01 -0.26 -0.19 -0.06 24 1 0.03 0.01 0.00 -0.21 -0.02 -0.03 0.28 0.20 -0.05 25 1 -0.02 0.01 0.01 0.45 0.20 -0.01 0.13 0.22 0.12 26 1 -0.02 -0.03 0.01 0.35 0.15 0.05 -0.15 -0.26 0.09 27 1 0.02 -0.02 -0.01 -0.32 0.32 0.00 0.07 -0.03 -0.15 28 1 -0.02 0.01 -0.00 0.00 0.12 -0.02 -0.29 0.18 -0.03 29 1 0.00 -0.01 -0.01 0.22 -0.02 -0.01 0.16 -0.13 -0.11 28 29 30 A A A Frequencies -- 897.5496 906.4588 950.9171 Red. masses -- 1.9334 2.2191 1.9725 Frc consts -- 0.9177 1.0743 1.0509 IR Inten -- 6.9762 3.8251 23.6605 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.04 -0.03 0.03 -0.03 0.17 0.05 2 6 -0.03 0.01 0.01 -0.02 0.02 -0.00 0.15 -0.05 -0.03 3 8 0.00 0.02 0.00 0.01 0.03 0.00 -0.01 -0.09 -0.01 4 6 -0.04 0.02 0.04 -0.08 0.01 -0.04 0.03 -0.03 0.00 5 6 -0.00 -0.03 -0.04 0.01 -0.03 0.05 -0.06 0.03 0.01 6 6 0.07 -0.03 0.01 0.09 -0.05 0.00 0.00 -0.04 -0.05 7 8 0.00 -0.08 0.06 -0.02 0.05 -0.04 0.00 -0.02 0.03 8 6 -0.05 0.01 -0.08 0.04 0.03 0.05 -0.01 0.03 0.01 9 6 -0.04 0.03 -0.08 0.03 0.01 0.06 0.01 0.03 -0.03 10 8 0.02 0.08 0.05 -0.04 -0.05 -0.06 -0.00 -0.00 0.02 11 1 0.01 -0.08 0.30 -0.00 0.07 -0.20 0.02 0.00 0.00 12 1 0.28 0.00 -0.33 -0.18 0.03 0.23 0.04 -0.03 -0.12 13 1 0.26 -0.11 -0.33 -0.18 0.10 0.24 0.01 0.01 -0.01 14 1 0.05 0.10 0.30 -0.03 -0.05 -0.20 -0.00 0.03 0.04 15 8 0.08 0.03 0.01 0.13 0.02 -0.01 0.02 0.01 0.01 16 6 -0.04 -0.07 0.01 -0.05 -0.10 0.01 0.01 -0.02 0.00 17 6 -0.09 0.03 -0.00 -0.13 0.05 -0.00 -0.03 0.01 -0.00 18 1 -0.17 0.35 -0.04 -0.25 0.51 -0.08 -0.06 0.13 -0.01 19 1 0.11 0.01 0.02 0.16 -0.01 0.03 0.04 0.01 0.01 20 1 0.12 -0.02 -0.02 0.15 0.01 -0.04 0.05 -0.01 -0.01 21 1 0.04 -0.08 0.01 0.11 -0.14 0.02 0.04 -0.03 0.00 22 1 0.07 -0.09 0.01 0.08 -0.12 0.01 0.05 -0.03 0.00 23 1 0.01 0.08 0.05 -0.11 -0.16 -0.06 -0.10 -0.01 -0.03 24 1 -0.10 -0.16 0.05 0.03 0.09 -0.04 -0.28 0.07 -0.01 25 1 -0.15 -0.05 -0.03 -0.03 0.10 0.04 -0.03 -0.05 -0.02 26 1 0.05 0.09 -0.02 -0.23 -0.08 0.02 -0.22 0.00 -0.02 27 1 -0.04 0.03 0.07 0.06 -0.02 -0.08 0.31 -0.31 -0.07 28 1 0.20 -0.10 0.01 -0.09 0.08 -0.02 -0.49 0.09 0.05 29 1 -0.00 0.04 0.05 0.16 -0.10 -0.07 -0.50 0.10 -0.06 31 32 33 A A A Frequencies -- 955.9415 972.1422 1037.9490 Red. masses -- 2.5140 1.6399 3.2174 Frc consts -- 1.3536 0.9131 2.0423 IR Inten -- 27.2303 48.7315 2.7371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.00 -0.01 0.05 -0.09 -0.02 -0.03 0.01 2 6 0.02 -0.01 0.00 0.03 -0.03 0.07 -0.01 0.01 -0.01 3 8 -0.00 -0.01 -0.00 -0.00 -0.02 -0.02 0.00 0.01 0.00 4 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.08 -0.08 0.00 5 6 -0.01 0.00 -0.00 -0.02 0.01 -0.05 -0.09 0.07 -0.00 6 6 0.02 -0.04 0.00 -0.01 -0.01 0.15 -0.12 0.11 0.00 7 8 -0.01 0.08 -0.01 -0.00 0.00 -0.06 0.01 0.02 -0.00 8 6 0.05 -0.11 -0.21 0.01 0.03 0.03 -0.01 -0.04 0.03 9 6 -0.09 -0.08 0.22 0.01 0.00 0.01 -0.01 -0.06 -0.03 10 8 0.03 0.07 0.01 -0.01 -0.02 -0.06 0.03 0.04 0.01 11 1 -0.09 0.04 0.21 0.00 0.02 -0.03 -0.01 -0.05 -0.05 12 1 -0.14 0.19 0.56 -0.02 0.07 0.11 -0.02 -0.04 0.00 13 1 0.19 0.10 -0.55 -0.08 -0.03 0.18 -0.01 -0.03 0.01 14 1 0.10 0.00 -0.23 -0.02 -0.03 -0.02 -0.01 -0.03 0.03 15 8 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.06 -0.10 0.01 16 6 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.26 -0.12 0.01 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.13 0.15 -0.02 18 1 -0.02 0.04 -0.01 -0.03 0.07 -0.02 -0.17 0.33 -0.05 19 1 0.02 -0.00 0.00 0.03 -0.01 0.00 -0.06 0.19 0.01 20 1 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.06 0.19 -0.06 21 1 -0.00 -0.01 -0.00 0.03 -0.02 -0.00 0.40 -0.19 0.01 22 1 0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.40 -0.19 0.03 23 1 -0.05 0.01 0.00 -0.29 0.17 0.09 0.04 0.09 0.01 24 1 -0.03 -0.01 0.01 0.19 -0.16 0.07 -0.03 0.07 0.00 25 1 -0.05 -0.01 0.00 -0.36 0.00 0.01 0.27 -0.10 -0.02 26 1 -0.01 -0.00 -0.00 0.35 -0.02 0.03 0.22 -0.07 -0.01 27 1 0.05 -0.06 0.01 -0.01 -0.06 0.21 -0.09 0.08 -0.01 28 1 -0.05 -0.01 0.01 0.28 -0.26 0.05 0.03 0.04 -0.01 29 1 -0.10 0.03 0.00 -0.39 0.24 0.16 0.11 -0.04 -0.00 34 35 36 A A A Frequencies -- 1058.3263 1071.0298 1098.2337 Red. masses -- 5.1630 5.9766 3.1516 Frc consts -- 3.4071 4.0393 2.2396 IR Inten -- 33.2542 169.6224 17.2191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 0.02 0.04 -0.02 0.04 0.05 0.01 2 6 -0.00 -0.00 0.05 0.01 -0.01 0.03 0.00 -0.02 -0.01 3 8 0.00 0.01 -0.01 -0.00 -0.03 -0.01 -0.01 -0.04 -0.01 4 6 0.02 -0.02 -0.04 -0.06 0.09 -0.02 -0.12 0.21 0.03 5 6 0.00 0.04 0.03 0.02 -0.13 0.02 0.16 -0.20 -0.02 6 6 -0.07 0.02 -0.09 0.14 -0.03 -0.03 -0.07 0.05 0.01 7 8 0.01 0.12 0.06 0.01 0.33 -0.03 0.01 -0.06 0.01 8 6 -0.03 -0.23 -0.07 -0.11 -0.34 0.18 0.02 0.05 -0.03 9 6 0.08 0.39 0.04 0.03 -0.12 -0.17 -0.01 0.04 0.03 10 8 -0.08 -0.27 0.03 0.03 0.15 0.05 0.00 -0.05 -0.01 11 1 0.09 0.07 0.29 0.04 -0.08 -0.17 -0.01 0.00 0.05 12 1 0.28 0.34 -0.13 0.01 -0.10 -0.13 0.02 0.05 0.02 13 1 0.17 -0.30 -0.22 0.06 -0.40 0.07 -0.02 0.06 -0.00 14 1 0.09 0.01 0.15 0.01 -0.05 0.31 -0.00 -0.01 -0.05 15 8 0.01 -0.01 -0.01 -0.04 -0.00 -0.01 -0.10 0.00 0.00 16 6 0.02 -0.01 -0.01 0.01 -0.04 -0.00 0.11 -0.08 0.01 17 6 -0.01 0.01 0.01 0.02 0.03 -0.00 -0.01 0.09 -0.01 18 1 -0.02 0.04 -0.02 0.05 -0.12 0.01 0.03 -0.07 0.01 19 1 0.02 -0.01 -0.00 -0.09 0.04 -0.02 -0.16 0.13 -0.03 20 1 -0.01 0.04 -0.02 -0.10 0.06 0.00 -0.15 0.13 -0.01 21 1 0.13 -0.01 0.01 -0.09 -0.00 0.01 0.12 -0.11 0.01 22 1 0.03 -0.04 0.02 -0.14 -0.02 0.01 0.15 -0.10 0.01 23 1 -0.04 -0.03 -0.03 -0.15 -0.19 -0.02 0.37 -0.14 0.02 24 1 0.16 0.13 -0.04 -0.01 -0.09 -0.01 0.33 -0.21 -0.02 25 1 -0.04 0.06 0.04 -0.17 0.14 0.03 -0.28 0.19 -0.00 26 1 0.12 -0.12 0.03 -0.10 0.04 0.02 -0.28 0.24 0.01 27 1 -0.06 0.03 0.08 0.10 -0.11 0.04 0.17 -0.14 -0.03 28 1 0.14 -0.08 0.00 -0.01 -0.07 0.02 -0.13 -0.01 0.02 29 1 -0.04 0.06 0.06 -0.17 0.07 0.02 -0.15 0.02 -0.03 37 38 39 A A A Frequencies -- 1108.7683 1114.6204 1134.2009 Red. masses -- 4.2807 2.6012 2.5419 Frc consts -- 3.1006 1.9040 1.9266 IR Inten -- 255.5967 61.3906 89.2954 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.00 0.02 -0.09 0.02 0.02 -0.01 2 6 -0.01 0.00 -0.10 0.00 -0.03 0.16 -0.02 -0.01 0.03 3 8 -0.00 -0.03 0.01 0.00 -0.00 -0.03 -0.00 -0.02 -0.01 4 6 0.01 0.03 0.09 0.00 0.02 -0.14 -0.03 0.07 -0.02 5 6 -0.09 -0.06 -0.10 -0.03 -0.03 0.15 0.03 -0.04 0.02 6 6 -0.11 0.29 0.09 -0.03 0.11 -0.14 -0.17 0.07 -0.02 7 8 0.01 0.03 -0.00 -0.01 -0.06 0.03 0.02 0.02 0.01 8 6 0.02 -0.06 0.00 0.02 0.03 -0.00 -0.02 -0.02 0.01 9 6 -0.03 -0.01 -0.01 -0.02 -0.04 0.01 0.00 -0.04 -0.02 10 8 0.02 -0.03 -0.03 0.03 0.04 0.02 0.02 0.04 -0.00 11 1 -0.03 -0.17 0.04 -0.03 -0.07 -0.03 0.00 -0.01 -0.05 12 1 0.06 0.16 0.12 -0.03 -0.12 -0.08 -0.03 -0.03 0.01 13 1 -0.02 -0.01 -0.01 0.00 0.20 -0.13 0.02 -0.01 -0.05 14 1 -0.04 -0.19 0.05 -0.03 -0.07 -0.05 -0.00 0.02 0.03 15 8 0.25 -0.05 -0.01 0.07 -0.00 0.02 0.07 -0.12 0.02 16 6 -0.19 -0.10 -0.01 -0.06 -0.07 0.01 0.00 0.18 -0.04 17 6 0.06 0.05 0.00 0.03 0.05 -0.01 -0.07 -0.15 0.03 18 1 0.14 -0.29 0.01 0.08 -0.17 0.03 -0.19 0.39 -0.07 19 1 -0.22 0.00 -0.07 -0.16 0.07 -0.04 0.40 -0.21 0.08 20 1 -0.25 0.10 0.03 -0.16 0.06 0.03 0.39 -0.19 -0.05 21 1 -0.03 -0.02 0.04 -0.02 -0.06 0.02 0.14 0.19 -0.02 22 1 -0.16 -0.09 0.00 -0.04 -0.05 -0.00 0.04 0.14 -0.00 23 1 0.08 0.19 0.10 -0.08 -0.33 -0.10 0.28 -0.06 -0.00 24 1 -0.08 -0.24 0.03 0.06 0.31 -0.10 0.24 0.02 -0.03 25 1 0.13 -0.16 -0.08 0.10 0.27 0.09 0.07 0.09 0.01 26 1 0.17 0.20 -0.03 -0.02 -0.28 0.08 0.02 0.02 0.02 27 1 0.11 -0.06 -0.13 -0.02 -0.04 0.20 0.09 -0.09 0.02 28 1 -0.22 0.12 0.00 0.23 -0.22 0.02 -0.01 -0.05 0.01 29 1 0.03 -0.10 -0.10 -0.22 0.19 0.14 -0.10 0.04 0.00 40 41 42 A A A Frequencies -- 1155.9785 1178.5331 1181.8701 Red. masses -- 1.6935 2.0661 1.5475 Frc consts -- 1.3333 1.6908 1.2736 IR Inten -- 10.5646 27.4025 3.4595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.12 -0.06 -0.01 -0.02 -0.01 -0.00 2 6 0.00 0.00 -0.00 0.25 -0.01 -0.00 0.05 -0.00 -0.00 3 8 -0.00 0.00 0.00 -0.04 0.05 0.01 -0.01 0.01 0.00 4 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.01 0.00 0.02 -0.05 -0.01 0.00 -0.01 -0.00 6 6 0.04 -0.00 -0.01 -0.04 0.04 0.01 -0.02 0.02 0.00 7 8 -0.04 0.02 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 8 6 0.15 -0.03 0.04 -0.01 -0.00 0.00 -0.01 -0.01 0.00 9 6 -0.15 0.04 -0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.00 10 8 0.04 -0.00 0.03 0.01 0.01 -0.00 0.01 -0.01 0.00 11 1 -0.10 -0.44 0.21 0.00 -0.01 -0.02 -0.00 -0.05 -0.03 12 1 0.36 0.22 -0.19 -0.01 0.01 0.03 0.01 0.04 0.03 13 1 -0.23 0.35 0.15 0.01 -0.00 -0.02 0.00 -0.02 -0.00 14 1 -0.07 -0.47 -0.18 -0.01 -0.01 0.02 0.00 0.01 0.01 15 8 -0.03 -0.01 0.00 0.01 -0.02 0.02 0.02 -0.02 -0.06 16 6 0.02 0.03 -0.01 -0.00 0.00 -0.05 -0.01 0.03 0.16 17 6 -0.01 -0.02 0.00 -0.00 -0.00 0.03 -0.00 -0.02 -0.10 18 1 -0.03 0.06 -0.01 -0.01 0.01 -0.06 -0.00 0.04 0.21 19 1 0.06 -0.03 0.01 0.05 -0.10 -0.01 -0.11 0.31 0.05 20 1 0.06 -0.02 -0.01 -0.02 0.07 -0.04 0.13 -0.30 0.13 21 1 -0.00 0.03 -0.01 0.14 0.11 0.03 -0.42 -0.35 -0.10 22 1 -0.00 0.03 0.00 -0.11 -0.08 0.06 0.42 0.32 -0.20 23 1 -0.05 -0.01 -0.00 -0.04 -0.03 0.00 0.01 -0.00 0.00 24 1 -0.03 -0.01 0.00 -0.11 -0.05 -0.00 -0.00 -0.01 -0.00 25 1 -0.02 -0.00 -0.00 -0.40 0.00 -0.01 -0.08 -0.00 -0.00 26 1 -0.01 -0.00 0.00 -0.47 -0.01 -0.00 -0.09 0.00 -0.00 27 1 -0.01 0.01 -0.00 -0.44 0.40 0.06 -0.09 0.08 0.01 28 1 0.00 0.00 -0.00 0.12 0.14 -0.06 0.02 0.03 -0.01 29 1 0.01 -0.00 0.00 0.15 0.03 0.11 0.03 0.01 0.02 43 44 45 A A A Frequencies -- 1209.8807 1233.1809 1244.2211 Red. masses -- 1.2919 1.2769 1.6071 Frc consts -- 1.1142 1.1441 1.4658 IR Inten -- 8.7763 27.6653 88.9825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 -0.00 -0.00 0.01 0.01 0.00 0.01 2 6 -0.01 -0.01 0.10 0.00 0.00 -0.02 -0.02 0.00 -0.01 3 8 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 0.01 0.00 0.00 5 6 0.00 0.01 -0.06 0.01 0.02 0.03 -0.01 -0.04 0.01 6 6 0.02 -0.00 0.08 -0.05 -0.05 -0.04 0.12 0.11 -0.02 7 8 0.01 0.01 -0.01 0.04 -0.00 0.03 -0.01 -0.05 -0.01 8 6 -0.01 0.01 -0.01 -0.03 0.01 -0.03 -0.07 0.03 0.02 9 6 -0.01 0.00 -0.01 -0.07 0.00 -0.01 0.03 0.00 -0.03 10 8 0.00 -0.02 -0.00 0.04 0.02 0.02 0.01 -0.04 0.03 11 1 -0.01 -0.10 -0.03 -0.08 -0.40 -0.15 -0.00 -0.37 -0.41 12 1 0.06 0.18 0.14 0.14 0.25 0.11 0.07 0.45 0.45 13 1 -0.02 -0.15 0.14 -0.04 -0.42 0.35 0.11 0.12 -0.26 14 1 0.02 0.07 -0.02 0.12 0.45 -0.34 -0.04 0.06 0.19 15 8 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.05 -0.02 0.01 16 6 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.03 0.04 -0.01 17 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 18 1 0.00 -0.00 -0.01 0.02 -0.03 -0.00 -0.03 0.04 -0.00 19 1 0.00 -0.01 -0.00 -0.03 0.00 -0.01 0.07 -0.02 0.02 20 1 -0.00 0.01 -0.00 -0.04 0.02 0.00 0.07 -0.03 -0.01 21 1 -0.02 0.01 -0.00 0.03 -0.01 0.01 0.02 0.04 -0.01 22 1 0.00 -0.01 0.00 -0.02 -0.03 0.01 -0.04 0.04 0.01 23 1 0.41 0.09 0.01 -0.01 -0.03 -0.01 -0.23 -0.05 0.00 24 1 -0.44 -0.09 0.02 0.13 0.06 -0.01 -0.13 -0.00 -0.01 25 1 0.49 0.03 0.01 -0.13 0.01 0.01 -0.09 0.00 -0.00 26 1 -0.44 -0.05 -0.00 0.12 -0.01 0.00 0.06 -0.00 0.01 27 1 -0.00 -0.04 0.11 -0.00 0.01 -0.02 0.03 -0.02 -0.02 28 1 0.09 -0.10 0.01 -0.01 0.02 -0.00 -0.01 -0.00 0.00 29 1 -0.06 0.08 0.06 0.01 -0.02 -0.01 -0.00 -0.01 -0.02 46 47 48 A A A Frequencies -- 1260.4749 1298.8266 1311.6791 Red. masses -- 1.9727 1.1211 1.3178 Frc consts -- 1.8466 1.1143 1.3359 IR Inten -- 70.4778 0.6396 58.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 2 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.08 -0.01 0.03 3 8 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 4 6 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.08 0.01 0.05 5 6 -0.02 -0.06 0.01 0.00 -0.00 0.01 -0.06 0.00 -0.04 6 6 0.15 0.19 -0.01 -0.00 0.00 -0.00 0.06 0.01 -0.03 7 8 0.01 -0.02 0.03 0.00 0.00 0.00 -0.00 -0.01 0.00 8 6 0.03 -0.01 -0.06 -0.00 -0.00 0.01 -0.01 -0.01 0.01 9 6 -0.04 -0.00 0.06 0.00 -0.00 -0.00 -0.00 0.01 0.01 10 8 -0.03 -0.02 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.03 0.16 0.28 0.00 -0.01 -0.02 -0.01 -0.07 -0.07 12 1 -0.08 -0.33 -0.27 0.00 0.02 0.01 0.00 -0.04 -0.05 13 1 -0.05 -0.42 0.36 0.01 0.02 -0.02 0.02 0.03 -0.05 14 1 0.10 0.21 -0.33 -0.00 0.01 -0.01 0.03 0.10 -0.09 15 8 -0.05 -0.04 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.00 16 6 0.03 0.05 -0.00 -0.00 -0.00 -0.03 0.01 0.00 -0.00 17 6 -0.02 -0.02 0.00 0.00 0.01 0.09 -0.00 -0.00 0.01 18 1 -0.04 0.05 -0.00 -0.00 -0.02 -0.13 -0.01 0.00 -0.01 19 1 0.09 -0.03 0.02 0.08 -0.24 -0.02 0.02 -0.02 0.00 20 1 0.09 -0.03 -0.02 -0.08 0.22 -0.08 0.00 0.02 -0.01 21 1 -0.06 0.05 -0.01 -0.59 0.23 -0.02 -0.10 0.03 -0.01 22 1 0.02 0.06 -0.01 0.61 -0.23 0.04 0.01 -0.01 0.00 23 1 -0.23 -0.06 0.01 0.04 -0.02 -0.01 -0.21 0.11 0.03 24 1 -0.24 -0.03 -0.01 -0.05 0.02 -0.00 0.65 -0.11 0.01 25 1 -0.05 0.02 -0.00 -0.06 0.01 0.00 0.61 -0.11 -0.03 26 1 0.02 -0.01 0.01 0.04 -0.01 0.00 -0.10 0.09 -0.01 27 1 0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.07 0.06 0.06 28 1 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 -0.02 29 1 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.03 0.06 0.06 49 50 51 A A A Frequencies -- 1322.8090 1381.6984 1385.1351 Red. masses -- 1.4506 1.3406 1.3105 Frc consts -- 1.4955 1.5079 1.4814 IR Inten -- 80.8844 4.7439 6.0868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.05 -0.04 -0.01 2 6 0.10 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.00 3 8 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.11 0.02 -0.04 0.01 -0.00 0.01 -0.02 -0.00 0.00 5 6 -0.09 0.00 0.04 -0.01 -0.00 0.01 0.03 0.01 0.00 6 6 0.07 -0.00 0.02 -0.00 0.00 -0.07 -0.01 -0.01 -0.02 7 8 -0.01 -0.00 -0.01 -0.00 0.01 0.02 -0.01 0.03 0.03 8 6 0.00 0.01 -0.01 0.03 0.05 -0.04 0.01 0.04 -0.11 9 6 0.00 -0.01 -0.01 0.00 -0.07 -0.11 0.01 0.00 0.06 10 8 -0.01 -0.01 0.00 -0.01 -0.02 0.04 0.01 0.01 -0.01 11 1 0.01 0.07 0.08 0.05 0.38 0.50 -0.02 -0.23 -0.27 12 1 0.01 0.07 0.08 -0.02 0.37 0.42 -0.05 -0.12 -0.04 13 1 -0.02 -0.02 0.05 -0.11 -0.15 0.30 -0.10 -0.27 0.28 14 1 -0.01 -0.03 0.05 -0.03 -0.14 0.21 -0.10 -0.38 0.53 15 8 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 18 1 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 -0.00 19 1 0.01 0.01 0.01 0.00 -0.00 0.00 0.01 -0.03 -0.01 20 1 0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 21 1 -0.05 0.01 -0.00 -0.05 0.01 -0.00 0.07 -0.02 -0.00 22 1 -0.10 0.03 0.00 -0.01 0.00 -0.00 0.10 -0.03 0.01 23 1 0.67 -0.09 -0.02 -0.14 -0.00 -0.00 -0.11 -0.01 -0.01 24 1 -0.03 0.09 -0.02 0.17 0.00 -0.01 -0.03 -0.01 0.01 25 1 0.01 0.07 0.01 0.03 -0.02 -0.00 0.07 -0.01 0.00 26 1 0.63 -0.09 0.03 -0.09 0.02 -0.00 0.06 0.01 -0.00 27 1 -0.08 0.10 -0.03 0.02 -0.03 0.00 -0.11 0.17 0.07 28 1 -0.06 0.10 -0.03 0.03 -0.03 0.01 -0.22 0.14 -0.08 29 1 -0.06 0.03 0.05 0.04 -0.01 -0.02 -0.20 0.09 0.13 52 53 54 A A A Frequencies -- 1386.7408 1396.6564 1407.7508 Red. masses -- 1.3046 1.3540 1.5522 Frc consts -- 1.4782 1.5562 1.8124 IR Inten -- 39.9186 2.6730 6.7427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 0.02 -0.03 0.01 0.00 -0.02 0.00 0.00 2 6 0.04 -0.01 0.00 0.04 0.00 -0.00 0.05 0.01 0.00 3 8 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 4 6 -0.01 0.00 -0.00 -0.08 -0.01 -0.00 -0.12 -0.02 -0.00 5 6 -0.03 -0.00 0.00 0.07 0.01 0.00 0.14 0.01 0.00 6 6 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.06 0.01 -0.00 7 8 -0.00 0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 8 6 0.00 0.02 -0.06 0.00 -0.00 0.02 0.00 -0.00 0.01 9 6 0.00 0.01 0.04 -0.00 -0.01 -0.02 0.00 -0.00 -0.01 10 8 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 11 1 -0.02 -0.15 -0.18 0.01 0.05 0.08 0.00 0.02 0.03 12 1 -0.02 -0.09 -0.06 -0.01 0.04 0.03 -0.00 0.01 0.01 13 1 -0.04 -0.13 0.12 0.00 0.04 -0.02 -0.00 0.03 -0.02 14 1 -0.05 -0.18 0.26 0.01 0.05 -0.06 0.01 0.01 -0.02 15 8 -0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 0.00 -0.00 16 6 0.01 -0.00 -0.00 -0.09 0.05 -0.00 0.03 -0.01 0.00 17 6 -0.00 -0.00 0.00 -0.01 0.06 -0.01 0.04 -0.07 0.01 18 1 -0.01 0.01 -0.01 0.10 -0.31 0.05 -0.08 0.38 -0.05 19 1 -0.00 0.01 0.01 0.12 -0.19 -0.10 -0.23 0.22 0.09 20 1 -0.00 0.01 -0.01 0.12 -0.17 0.15 -0.23 0.19 -0.14 21 1 -0.05 0.01 -0.00 0.50 -0.14 0.02 -0.16 0.06 -0.00 22 1 -0.03 0.00 0.00 0.48 -0.13 0.01 -0.16 0.06 -0.01 23 1 0.08 -0.00 0.00 -0.18 -0.04 -0.04 -0.38 -0.04 -0.05 24 1 0.09 -0.00 -0.00 -0.20 -0.03 0.04 -0.38 -0.04 0.06 25 1 -0.00 -0.00 -0.00 0.19 0.04 0.04 0.29 0.08 0.09 26 1 0.00 -0.00 0.01 0.22 0.04 -0.03 0.32 0.09 -0.08 27 1 0.22 -0.35 -0.14 0.03 -0.06 -0.03 0.01 -0.03 -0.03 28 1 0.44 -0.27 0.16 0.09 -0.02 0.02 0.06 0.02 -0.00 29 1 0.41 -0.17 -0.26 0.08 -0.01 -0.03 0.04 0.01 0.01 55 56 57 A A A Frequencies -- 1422.5056 1459.5860 1468.6048 Red. masses -- 1.3990 1.0767 1.0782 Frc consts -- 1.6679 1.3514 1.3701 IR Inten -- 3.0690 2.5705 24.9947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 0.01 0.01 -0.03 -0.03 0.00 2 6 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 0.01 3 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 4 6 0.03 0.01 0.00 0.02 -0.06 -0.00 0.03 -0.04 -0.00 5 6 -0.05 -0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 -0.00 6 6 0.05 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 7 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 12 1 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 -0.01 0.00 -0.03 0.03 0.01 -0.03 0.02 0.01 14 1 0.00 0.00 -0.01 0.02 0.03 0.03 0.01 0.02 0.02 15 8 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.09 0.06 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.10 -0.08 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.05 0.43 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.37 0.20 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.38 0.17 -0.09 -0.00 0.00 0.00 -0.00 -0.00 0.00 21 1 0.41 -0.09 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 22 1 0.40 -0.09 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 23 1 0.15 0.00 0.01 0.06 -0.09 -0.08 0.05 -0.05 -0.04 24 1 0.14 0.00 -0.02 0.06 -0.10 0.07 0.06 -0.06 0.04 25 1 -0.09 -0.04 -0.04 -0.01 0.42 0.38 -0.04 0.26 0.24 26 1 -0.09 -0.04 0.04 -0.01 0.45 -0.34 -0.06 0.29 -0.21 27 1 -0.00 0.00 0.01 -0.13 0.22 0.05 0.18 -0.25 -0.23 28 1 -0.01 -0.01 0.00 -0.11 -0.31 0.11 0.26 0.50 -0.17 29 1 -0.00 -0.01 -0.01 -0.11 -0.20 -0.27 0.04 0.27 0.39 58 59 60 A A A Frequencies -- 1478.6577 1480.3055 1485.0595 Red. masses -- 1.0519 1.0871 1.0385 Frc consts -- 1.3550 1.4035 1.3494 IR Inten -- 10.4177 12.4838 6.8096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 -0.00 0.00 -0.01 0.00 -0.00 0.00 2 6 0.00 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 0.01 -0.08 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 7 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 14 1 0.00 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 15 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.05 18 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.09 0.70 19 1 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.50 -0.04 0.05 20 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.49 0.06 0.04 21 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.04 -0.00 22 1 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.05 0.01 23 1 0.03 -0.11 -0.09 -0.02 0.51 0.44 -0.00 -0.01 -0.01 24 1 0.01 -0.11 0.09 -0.03 0.54 -0.41 0.00 -0.01 0.01 25 1 -0.06 0.04 0.04 0.01 0.11 0.11 0.00 -0.00 -0.00 26 1 0.03 0.05 -0.04 0.03 0.12 -0.10 -0.00 -0.00 0.00 27 1 0.02 -0.27 0.64 -0.00 -0.05 0.12 0.00 0.00 -0.00 28 1 -0.39 -0.05 -0.03 -0.07 -0.01 -0.00 0.00 0.00 -0.00 29 1 0.50 0.15 0.18 0.10 0.03 0.03 -0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 1502.6075 1519.9435 1525.6415 Red. masses -- 1.0457 1.0876 1.0906 Frc consts -- 1.3911 1.4804 1.4956 IR Inten -- 3.9569 3.0476 3.0781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 8 6 0.00 -0.00 0.00 -0.01 0.03 0.02 0.01 -0.05 -0.04 9 6 0.00 0.01 -0.01 -0.03 -0.04 0.03 -0.00 -0.00 0.00 10 8 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 11 1 0.01 -0.05 0.04 -0.06 0.37 -0.28 0.00 -0.01 -0.00 12 1 -0.06 -0.02 0.02 0.42 0.15 -0.10 0.01 -0.01 -0.01 13 1 -0.01 0.01 0.00 0.27 -0.24 -0.07 -0.37 0.31 0.11 14 1 0.01 0.01 0.00 -0.16 -0.27 -0.20 0.21 0.36 0.28 15 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 -0.03 0.02 -0.00 -0.02 -0.04 0.01 -0.02 -0.06 0.01 17 6 -0.03 -0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 18 1 0.06 -0.32 0.04 0.01 -0.08 0.01 0.01 -0.07 0.01 19 1 0.24 0.49 0.31 0.05 0.11 0.07 0.05 0.09 0.06 20 1 0.24 0.39 -0.43 0.05 0.09 -0.10 0.04 0.07 -0.08 21 1 0.03 -0.19 -0.09 0.11 0.28 0.18 0.13 0.39 0.24 22 1 0.03 -0.16 0.13 0.11 0.22 -0.25 0.12 0.31 -0.34 23 1 0.00 0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.02 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 25 1 -0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.03 -0.03 26 1 -0.00 0.00 -0.00 0.00 0.03 -0.02 -0.01 -0.03 0.02 27 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 1534.1209 1776.2938 3009.0661 Red. masses -- 1.0972 10.0467 1.0702 Frc consts -- 1.5214 18.6768 5.7090 IR Inten -- 1.0511 167.2429 27.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.04 0.71 0.10 0.00 -0.00 0.00 3 8 0.00 0.00 0.00 -0.03 -0.46 -0.07 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.00 -0.02 0.00 5 6 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 6 6 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 7 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.01 -0.03 -0.03 -0.00 0.00 0.00 -0.05 0.03 0.02 9 6 -0.03 -0.04 0.04 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 10 8 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 0.42 -0.32 -0.00 -0.00 0.00 -0.35 -0.01 0.03 12 1 0.48 0.14 -0.14 -0.00 0.00 0.00 0.01 -0.01 0.01 13 1 -0.25 0.19 0.09 0.00 -0.00 -0.00 -0.15 -0.09 -0.11 14 1 0.14 0.23 0.18 -0.00 -0.00 -0.00 0.79 -0.34 -0.07 15 8 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.01 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.00 0.03 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 19 1 -0.02 -0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 20 1 -0.02 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.08 -0.28 -0.17 0.00 0.00 0.00 0.02 0.06 -0.13 22 1 -0.08 -0.22 0.23 0.00 0.00 -0.00 0.02 0.07 0.08 23 1 -0.02 -0.00 -0.00 0.03 0.02 -0.01 0.00 -0.01 0.01 24 1 -0.01 -0.00 0.00 0.03 0.02 0.01 0.00 -0.01 -0.01 25 1 -0.00 -0.02 -0.02 -0.14 -0.12 -0.11 0.00 0.12 -0.14 26 1 -0.00 -0.03 0.02 -0.18 -0.15 0.09 0.00 0.08 0.13 27 1 -0.00 0.00 -0.00 -0.15 0.21 0.05 0.01 0.01 0.00 28 1 0.00 -0.00 0.00 0.05 -0.16 0.06 0.00 -0.01 -0.03 29 1 -0.00 -0.00 -0.00 0.10 -0.13 -0.14 -0.00 -0.02 0.02 67 68 69 A A A Frequencies -- 3012.6324 3016.0556 3022.1034 Red. masses -- 1.0562 1.0580 1.0634 Frc consts -- 5.6482 5.6705 5.7222 IR Inten -- 15.1064 28.1055 77.9164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.02 0.00 0.00 0.06 -0.01 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 9 6 -0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.06 -0.02 0.02 10 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 0.27 0.00 -0.02 -0.06 -0.00 0.01 0.83 0.01 -0.08 12 1 -0.04 0.06 -0.05 -0.00 0.00 -0.00 -0.14 0.19 -0.16 13 1 -0.06 -0.04 -0.05 -0.05 -0.04 -0.04 -0.12 -0.09 -0.10 14 1 0.18 -0.08 -0.02 0.24 -0.10 -0.02 0.23 -0.10 -0.02 15 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.01 0.05 -0.01 0.00 0.02 -0.00 -0.01 -0.02 0.01 17 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.07 0.02 -0.00 0.03 0.01 -0.00 -0.03 -0.01 0.00 19 1 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.02 20 1 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 21 1 -0.11 -0.27 0.59 -0.03 -0.08 0.16 0.04 0.11 -0.23 22 1 -0.10 -0.37 -0.45 -0.03 -0.11 -0.13 0.04 0.14 0.17 23 1 -0.00 -0.00 0.00 0.00 0.03 -0.04 -0.00 0.00 -0.00 24 1 0.00 -0.00 -0.00 0.00 0.02 0.03 0.00 -0.00 -0.00 25 1 0.01 0.14 -0.17 -0.01 -0.43 0.53 -0.00 -0.02 0.03 26 1 0.00 0.09 0.15 -0.00 -0.29 -0.45 -0.00 -0.02 -0.03 27 1 0.02 0.01 0.01 -0.09 -0.06 -0.02 -0.01 -0.01 -0.00 28 1 0.00 -0.02 -0.05 -0.01 0.07 0.20 -0.00 0.01 0.03 29 1 -0.00 -0.04 0.03 0.01 0.15 -0.12 0.00 0.02 -0.01 70 71 72 A A A Frequencies -- 3028.8438 3034.0583 3044.4563 Red. masses -- 1.0401 1.0349 1.0981 Frc consts -- 5.6216 5.6130 5.9968 IR Inten -- 11.2385 22.6290 4.3320 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.09 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 12 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 15 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.03 0.04 -0.00 -0.00 0.00 -0.00 18 1 -0.01 -0.00 0.00 0.61 0.16 -0.03 0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 -0.10 -0.23 0.48 -0.00 -0.00 0.00 20 1 0.00 0.00 0.00 -0.11 -0.36 -0.40 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.01 -0.01 23 1 -0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.06 -0.07 24 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.06 -0.08 25 1 0.00 0.17 -0.21 0.00 0.00 -0.01 -0.02 -0.39 0.44 26 1 0.00 0.08 0.13 0.00 0.00 0.00 0.01 0.45 0.64 27 1 -0.30 -0.21 -0.08 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 28 1 -0.03 0.22 0.64 -0.00 0.00 0.00 0.00 -0.02 -0.04 29 1 0.02 0.43 -0.34 0.00 0.00 -0.00 0.00 0.09 -0.07 73 74 75 A A A Frequencies -- 3050.9670 3075.4767 3082.0784 Red. masses -- 1.1077 1.0602 1.0981 Frc consts -- 6.0749 5.9081 6.1457 IR Inten -- 16.0515 7.0699 10.0136 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 0.02 -0.09 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.07 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 19 1 0.03 0.07 -0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.04 -0.11 -0.12 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.10 -0.29 0.56 -0.00 -0.00 0.01 -0.00 -0.00 0.00 22 1 0.12 0.48 0.53 -0.00 -0.01 -0.01 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 -0.01 -0.44 0.58 0.00 0.00 -0.00 24 1 -0.00 -0.00 -0.01 -0.02 -0.38 -0.57 -0.00 -0.02 -0.03 25 1 -0.00 -0.01 0.01 -0.00 -0.04 0.04 -0.00 -0.05 0.06 26 1 0.00 0.01 0.01 0.00 -0.02 -0.04 0.00 0.05 0.06 27 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.08 0.06 0.00 28 1 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.03 0.24 0.61 29 1 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.59 0.43 76 77 78 A A A Frequencies -- 3083.2110 3095.6462 3097.3590 Red. masses -- 1.0939 1.1023 1.1009 Frc consts -- 6.1265 6.2238 6.2228 IR Inten -- 34.1744 34.0705 29.9958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.06 -0.03 -0.04 0.04 0.01 0.02 -0.01 -0.00 -0.00 9 6 0.02 -0.03 0.02 0.05 -0.05 0.04 -0.01 0.01 -0.00 10 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.02 -0.00 0.01 -0.28 -0.01 0.04 0.04 0.00 -0.01 12 1 -0.20 0.31 -0.28 -0.36 0.56 -0.49 0.05 -0.07 0.06 13 1 0.57 0.42 0.50 -0.27 -0.20 -0.23 0.04 0.03 0.03 14 1 0.16 -0.08 -0.03 -0.18 0.08 0.03 0.02 -0.01 -0.00 15 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 17 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.07 -0.05 0.01 18 1 -0.00 -0.00 -0.00 0.10 0.03 -0.00 0.73 0.18 -0.03 19 1 -0.00 -0.00 0.01 0.01 0.03 -0.06 0.06 0.18 -0.38 20 1 -0.00 -0.00 -0.00 0.01 0.03 0.04 0.08 0.30 0.35 21 1 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.03 -0.05 22 1 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.05 0.05 23 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 24 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 79 80 81 A A A Frequencies -- 3107.0320 3116.6147 3135.3346 Red. masses -- 1.1040 1.1040 1.1018 Frc consts -- 6.2791 6.3179 6.3816 IR Inten -- 28.4244 7.6091 10.6081 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 -0.06 -0.07 -0.02 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.09 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 -0.01 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.13 -0.31 0.61 -0.00 -0.00 0.01 0.00 0.00 -0.00 20 1 0.13 0.45 0.48 0.00 0.01 0.01 0.00 0.00 0.00 21 1 -0.02 -0.07 0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.02 0.11 0.12 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 0.00 0.01 -0.01 -0.01 -0.42 0.53 -0.00 0.00 -0.01 24 1 -0.00 -0.01 -0.01 0.02 0.42 0.58 -0.00 0.00 0.00 25 1 -0.00 0.00 -0.00 0.00 -0.06 0.07 0.00 0.01 -0.01 26 1 0.00 -0.00 -0.00 -0.00 0.06 0.08 0.00 0.00 0.01 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.75 0.50 0.18 28 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.06 0.21 29 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.25 -0.20 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 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 -- 1332.599335 4256.347426 5099.723062 X 0.999647 -0.026465 -0.002389 Y 0.026457 0.999645 -0.003198 Z 0.002473 0.003133 0.999992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06500 0.02035 0.01698 Rotational constants (GHZ): 1.35430 0.42401 0.35389 Zero-point vibrational energy 645531.3 (Joules/Mol) 154.28569 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.38 71.03 100.37 110.70 120.53 (Kelvin) 155.24 158.10 176.39 266.52 293.67 326.09 362.77 445.21 472.28 507.81 652.67 683.60 698.73 821.72 963.38 971.51 995.81 1067.62 1139.43 1201.47 1211.58 1240.41 1291.37 1304.19 1368.16 1375.39 1398.70 1493.38 1522.70 1540.97 1580.11 1595.27 1603.69 1631.86 1663.20 1695.65 1700.45 1740.75 1774.27 1790.16 1813.54 1868.72 1887.21 1903.23 1987.96 1992.90 1995.21 2009.48 2025.44 2046.67 2100.02 2112.99 2127.46 2129.83 2136.67 2161.92 2186.86 2195.06 2207.26 2555.69 4329.38 4334.51 4339.43 4348.13 4357.83 4365.33 4380.29 4389.66 4424.92 4434.42 4436.05 4453.94 4456.41 4470.33 4484.11 4511.05 Zero-point correction= 0.245870 (Hartree/Particle) Thermal correction to Energy= 0.265904 Thermal correction to Enthalpy= 0.267037 Thermal correction to Gibbs Free Energy= 0.190110 Sum of electronic and zero-point Energies= -653.438364 Sum of electronic and thermal Energies= -653.418330 Sum of electronic and thermal Enthalpies= -653.417196 Sum of electronic and thermal Free Energies= -653.494123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 166.857 61.164 134.839 Electronic 0.000 0.000 0.000 Translational 1.067 2.981 42.510 Rotational 1.067 2.981 32.282 Vibrational 164.723 55.202 60.047 Vibration 1 0.712 1.986 6.644 Vibration 2 0.714 1.981 5.205 Vibration 3 0.716 1.974 4.521 Vibration 4 0.717 1.971 4.328 Vibration 5 0.718 1.969 4.160 Vibration 6 0.723 1.956 3.663 Vibration 7 0.723 1.955 3.627 Vibration 8 0.726 1.947 3.414 Vibration 9 0.744 1.898 2.619 Vibration 10 0.751 1.879 2.436 Vibration 11 0.760 1.855 2.240 Vibration 12 0.771 1.826 2.044 Vibration 13 0.801 1.750 1.677 Vibration 14 0.812 1.722 1.575 Vibration 15 0.827 1.685 1.451 Vibration 16 0.898 1.517 1.048 Vibration 17 0.915 1.479 0.979 Vibration 18 0.924 1.461 0.946 Vibration 19 0.999 1.304 0.722 Vibration 20 1.096 1.123 0.529 Vibration 21 1.102 1.113 0.519 Vibration 22 1.120 1.082 0.492 Vibration 23 1.174 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.149368D-72 -72.825742 -167.687467 Total V=0 0.229006D+22 21.359847 49.182866 Vib (Bot) 0.368065D-87 -87.434076 -201.324399 Vib (Bot) 1 0.104077D+02 1.017356 2.342549 Vib (Bot) 2 0.503200D+01 0.701741 1.615818 Vib (Bot) 3 0.355520D+01 0.550864 1.268410 Vib (Bot) 4 0.322117D+01 0.508014 1.169746 Vib (Bot) 5 0.295633D+01 0.470752 1.083947 Vib (Bot) 6 0.228821D+01 0.359495 0.827769 Vib (Bot) 7 0.224616D+01 0.351440 0.809221 Vib (Bot) 8 0.200927D+01 0.303037 0.697769 Vib (Bot) 9 0.131274D+01 0.118177 0.272113 Vib (Bot) 10 0.118553D+01 0.073914 0.170194 Vib (Bot) 11 0.106079D+01 0.025628 0.059010 Vib (Bot) 12 0.945856D+00 -0.024175 -0.055665 Vib (Bot) 13 0.754551D+00 -0.122312 -0.281633 Vib (Bot) 14 0.705720D+00 -0.151368 -0.348537 Vib (Bot) 15 0.649180D+00 -0.187635 -0.432045 Vib (Bot) 16 0.479327D+00 -0.319368 -0.735371 Vib (Bot) 17 0.451853D+00 -0.345003 -0.794399 Vib (Bot) 18 0.439247D+00 -0.357291 -0.822694 Vib (Bot) 19 0.352932D+00 -0.452308 -1.041479 Vib (Bot) 20 0.279354D+00 -0.553844 -1.275274 Vib (Bot) 21 0.275746D+00 -0.559491 -1.288275 Vib (Bot) 22 0.265310D+00 -0.576246 -1.326856 Vib (Bot) 23 0.237146D+00 -0.624985 -1.439081 Vib (V=0) 0.564304D+07 6.751513 15.545934 Vib (V=0) 1 0.109197D+02 1.038212 2.390572 Vib (V=0) 2 0.555678D+01 0.744823 1.715019 Vib (V=0) 3 0.409018D+01 0.611743 1.408590 Vib (V=0) 4 0.375975D+01 0.575159 1.324352 Vib (V=0) 5 0.349831D+01 0.543858 1.252280 Vib (V=0) 6 0.284220D+01 0.453654 1.044578 Vib (V=0) 7 0.280113D+01 0.447334 1.030025 Vib (V=0) 8 0.257054D+01 0.410025 0.944117 Vib (V=0) 9 0.190473D+01 0.279834 0.644342 Vib (V=0) 10 0.178666D+01 0.252042 0.580348 Vib (V=0) 11 0.167272D+01 0.223423 0.514450 Vib (V=0) 12 0.156988D+01 0.195866 0.450999 Vib (V=0) 13 0.140518D+01 0.147731 0.340164 Vib (V=0) 14 0.136489D+01 0.135099 0.311076 Vib (V=0) 15 0.131941D+01 0.120380 0.277186 Vib (V=0) 16 0.119264D+01 0.076511 0.176172 Vib (V=0) 17 0.117392D+01 0.069639 0.160350 Vib (V=0) 18 0.116554D+01 0.066526 0.153181 Vib (V=0) 19 0.111201D+01 0.046110 0.106173 Vib (V=0) 20 0.107275D+01 0.030497 0.070222 Vib (V=0) 21 0.107100D+01 0.029788 0.068589 Vib (V=0) 22 0.106603D+01 0.027769 0.063941 Vib (V=0) 23 0.105339D+01 0.022588 0.052011 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.160204D+09 8.204674 18.891961 Rotational 0.253314D+07 6.403660 14.744971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002932 -0.000000134 -0.000001012 2 6 0.000001325 -0.000001553 -0.000000938 3 8 -0.000001013 -0.000002100 -0.000000801 4 6 0.000000427 -0.000001685 0.000007977 5 6 0.000004076 -0.000001705 -0.000006088 6 6 -0.000014319 0.000006468 -0.000009676 7 8 0.000008399 0.000000559 0.000006758 8 6 -0.000007953 0.000006830 -0.000006297 9 6 -0.000015682 0.000000022 -0.000003506 10 8 0.000017576 -0.000007147 0.000007314 11 1 0.000002882 0.000001981 0.000000781 12 1 0.000002902 0.000001941 -0.000000689 13 1 -0.000000809 0.000001956 0.000001183 14 1 0.000000239 0.000002634 0.000000927 15 8 0.000001035 -0.000002111 0.000008050 16 6 0.000004704 -0.000001588 -0.000002301 17 6 -0.000001115 -0.000000485 0.000000557 18 1 -0.000000575 -0.000000134 0.000000541 19 1 -0.000000584 -0.000001655 -0.000000925 20 1 0.000000999 -0.000000639 -0.000000209 21 1 -0.000000795 0.000002201 0.000001001 22 1 -0.000001963 0.000000821 -0.000000482 23 1 0.000000207 -0.000002219 0.000000150 24 1 0.000001420 -0.000000354 0.000000500 25 1 -0.000000031 0.000001694 -0.000001322 26 1 -0.000000867 -0.000000340 -0.000001411 27 1 0.000000247 -0.000001707 0.000000761 28 1 -0.000002493 -0.000001319 -0.000000629 29 1 -0.000001170 -0.000000232 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017576 RMS 0.000004301 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012685 RMS 0.000001877 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00025 0.00143 0.00199 0.00238 0.00276 Eigenvalues --- 0.00338 0.00451 0.00735 0.01043 0.02739 Eigenvalues --- 0.03311 0.03727 0.03754 0.04131 0.04378 Eigenvalues --- 0.04409 0.04459 0.04479 0.04730 0.04845 Eigenvalues --- 0.05354 0.05529 0.05566 0.06244 0.07006 Eigenvalues --- 0.07071 0.07776 0.08361 0.09086 0.09510 Eigenvalues --- 0.10028 0.10044 0.10384 0.10665 0.11938 Eigenvalues --- 0.11985 0.12363 0.12436 0.12718 0.13374 Eigenvalues --- 0.13500 0.14508 0.15170 0.16474 0.18383 Eigenvalues --- 0.20208 0.21034 0.21243 0.21851 0.22119 Eigenvalues --- 0.23873 0.24279 0.25626 0.26631 0.27561 Eigenvalues --- 0.27933 0.29174 0.30065 0.30273 0.31386 Eigenvalues --- 0.31598 0.31986 0.32291 0.32325 0.32940 Eigenvalues --- 0.33095 0.33324 0.33447 0.33459 0.33476 Eigenvalues --- 0.33672 0.33792 0.33898 0.34336 0.34376 Eigenvalues --- 0.34479 0.34736 0.35678 0.36880 0.44106 Eigenvalues --- 0.83517 Angle between quadratic step and forces= 66.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86518 0.00000 0.00000 0.00000 0.00000 2.86518 R2 2.05670 0.00000 0.00000 -0.00000 -0.00000 2.05670 R3 2.06806 0.00000 0.00000 0.00000 0.00000 2.06807 R4 2.06557 0.00000 0.00000 0.00000 0.00000 2.06558 R5 2.28751 -0.00000 0.00000 -0.00000 -0.00000 2.28751 R6 2.87253 0.00000 0.00000 0.00001 0.00001 2.87254 R7 2.87446 -0.00000 0.00000 -0.00002 -0.00002 2.87444 R8 2.07175 0.00000 0.00000 0.00001 0.00001 2.07176 R9 2.07030 0.00000 0.00000 0.00000 0.00000 2.07031 R10 2.87977 0.00001 0.00000 0.00003 0.00003 2.87980 R11 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R12 2.06021 0.00000 0.00000 0.00000 0.00000 2.06022 R13 2.69935 -0.00000 0.00000 -0.00003 -0.00003 2.69932 R14 2.69236 -0.00001 0.00000 -0.00006 -0.00006 2.69231 R15 2.62055 0.00001 0.00000 0.00004 0.00004 2.62060 R16 2.69143 0.00001 0.00000 0.00003 0.00003 2.69147 R17 2.87939 -0.00000 0.00000 -0.00001 -0.00001 2.87938 R18 2.06135 0.00000 0.00000 -0.00000 -0.00000 2.06135 R19 2.06988 -0.00000 0.00000 -0.00001 -0.00001 2.06988 R20 2.69500 0.00001 0.00000 0.00006 0.00006 2.69506 R21 2.06859 -0.00000 0.00000 -0.00001 -0.00001 2.06858 R22 2.06006 0.00000 0.00000 -0.00000 -0.00000 2.06005 R23 2.70599 -0.00000 0.00000 -0.00001 -0.00001 2.70598 R24 2.86409 0.00000 0.00000 0.00000 0.00000 2.86410 R25 2.06796 0.00000 0.00000 0.00001 0.00001 2.06797 R26 2.06742 0.00000 0.00000 0.00001 0.00001 2.06743 R27 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R28 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R29 2.06248 0.00000 0.00000 0.00000 0.00000 2.06249 A1 1.91866 -0.00000 0.00000 -0.00001 -0.00001 1.91866 A2 1.91174 -0.00000 0.00000 0.00000 0.00000 1.91174 A3 1.93825 -0.00000 0.00000 -0.00001 -0.00001 1.93824 A4 1.90544 0.00000 0.00000 0.00001 0.00001 1.90546 A5 1.92079 0.00000 0.00000 0.00001 0.00001 1.92080 A6 1.86808 -0.00000 0.00000 -0.00001 -0.00001 1.86807 A7 2.11990 -0.00000 0.00000 -0.00000 -0.00000 2.11990 A8 2.02774 0.00000 0.00000 0.00000 0.00000 2.02775 A9 2.13553 -0.00000 0.00000 -0.00000 -0.00000 2.13553 A10 1.98542 0.00000 0.00000 0.00001 0.00001 1.98543 A11 1.86992 -0.00000 0.00000 -0.00002 -0.00002 1.86990 A12 1.88287 -0.00000 0.00000 -0.00000 -0.00000 1.88287 A13 1.93253 0.00000 0.00000 0.00001 0.00001 1.93253 A14 1.93966 0.00000 0.00000 0.00001 0.00001 1.93967 A15 1.84672 -0.00000 0.00000 -0.00001 -0.00001 1.84671 A16 1.98704 0.00000 0.00000 -0.00001 -0.00001 1.98703 A17 1.92734 0.00000 0.00000 0.00001 0.00001 1.92735 A18 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A19 1.87649 0.00000 0.00000 0.00001 0.00001 1.87649 A20 1.87982 -0.00000 0.00000 -0.00001 -0.00001 1.87981 A21 1.86236 -0.00000 0.00000 -0.00000 -0.00000 1.86236 A22 1.96338 0.00000 0.00000 0.00001 0.00001 1.96339 A23 1.92315 -0.00000 0.00000 0.00000 0.00000 1.92315 A24 1.84408 -0.00000 0.00000 -0.00002 -0.00002 1.84406 A25 1.84708 0.00000 0.00000 0.00002 0.00002 1.84710 A26 1.91997 -0.00000 0.00000 -0.00001 -0.00001 1.91996 A27 1.96871 0.00000 0.00000 -0.00000 -0.00000 1.96871 A28 1.91914 0.00000 0.00000 0.00000 0.00000 1.91914 A29 1.80353 -0.00000 0.00000 0.00000 0.00000 1.80353 A30 1.89629 0.00000 0.00000 -0.00001 -0.00001 1.89628 A31 1.92587 -0.00000 0.00000 -0.00001 -0.00001 1.92586 A32 1.98000 0.00000 0.00000 0.00000 0.00000 1.98000 A33 1.95101 0.00000 0.00000 0.00000 0.00000 1.95101 A34 1.90438 0.00000 0.00000 0.00002 0.00002 1.90440 A35 1.79732 -0.00000 0.00000 -0.00001 -0.00001 1.79731 A36 1.95327 0.00000 0.00000 0.00002 0.00002 1.95329 A37 1.98186 -0.00000 0.00000 -0.00000 -0.00000 1.98186 A38 1.93071 -0.00000 0.00000 -0.00002 -0.00002 1.93068 A39 1.89261 0.00000 0.00000 -0.00002 -0.00002 1.89259 A40 1.90502 0.00000 0.00000 0.00003 0.00003 1.90504 A41 1.91330 0.00000 0.00000 0.00001 0.00001 1.91331 A42 2.05350 -0.00000 0.00000 -0.00001 -0.00001 2.05349 A43 1.87922 -0.00000 0.00000 0.00000 0.00000 1.87922 A44 1.90783 0.00000 0.00000 0.00001 0.00001 1.90784 A45 1.91158 0.00000 0.00000 0.00001 0.00001 1.91158 A46 1.93102 -0.00000 0.00000 -0.00001 -0.00001 1.93101 A47 1.93329 0.00000 0.00000 -0.00000 -0.00000 1.93329 A48 1.90069 -0.00000 0.00000 -0.00001 -0.00001 1.90068 A49 1.92063 0.00000 0.00000 0.00001 0.00001 1.92064 A50 1.93267 -0.00000 0.00000 -0.00000 -0.00000 1.93267 A51 1.93264 -0.00000 0.00000 -0.00001 -0.00001 1.93263 A52 1.89316 0.00000 0.00000 0.00000 0.00000 1.89316 A53 1.89225 0.00000 0.00000 0.00000 0.00000 1.89225 A54 1.89142 0.00000 0.00000 -0.00000 -0.00000 1.89142 D1 -0.15255 0.00000 0.00000 0.00005 0.00005 -0.15250 D2 2.99234 -0.00000 0.00000 0.00004 0.00004 2.99238 D3 1.94110 0.00000 0.00000 0.00006 0.00006 1.94116 D4 -1.19719 0.00000 0.00000 0.00005 0.00005 -1.19714 D5 -2.28243 -0.00000 0.00000 0.00005 0.00005 -2.28238 D6 0.86247 -0.00000 0.00000 0.00004 0.00004 0.86250 D7 3.04720 0.00000 0.00000 -0.00001 -0.00001 3.04719 D8 -1.09433 0.00000 0.00000 -0.00001 -0.00001 -1.09434 D9 0.88694 -0.00000 0.00000 -0.00003 -0.00003 0.88691 D10 -0.09105 -0.00000 0.00000 -0.00002 -0.00002 -0.09108 D11 2.05060 0.00000 0.00000 -0.00002 -0.00002 2.05057 D12 -2.25131 -0.00000 0.00000 -0.00004 -0.00004 -2.25136 D13 3.10437 -0.00000 0.00000 -0.00009 -0.00009 3.10428 D14 -1.06609 -0.00000 0.00000 -0.00008 -0.00008 -1.06617 D15 0.98853 -0.00000 0.00000 -0.00007 -0.00007 0.98846 D16 0.99748 -0.00000 0.00000 -0.00008 -0.00008 0.99741 D17 3.11020 0.00000 0.00000 -0.00007 -0.00007 3.11014 D18 -1.11836 0.00000 0.00000 -0.00006 -0.00006 -1.11842 D19 -1.04968 -0.00000 0.00000 -0.00008 -0.00008 -1.04976 D20 1.06304 0.00000 0.00000 -0.00007 -0.00007 1.06298 D21 3.11767 -0.00000 0.00000 -0.00006 -0.00006 3.11760 D22 0.98312 0.00000 0.00000 0.00003 0.00003 0.98315 D23 -1.07338 -0.00000 0.00000 -0.00001 -0.00001 -1.07338 D24 3.07824 0.00000 0.00000 0.00001 0.00001 3.07825 D25 -1.15774 0.00000 0.00000 0.00001 0.00001 -1.15773 D26 3.06895 -0.00000 0.00000 -0.00002 -0.00002 3.06893 D27 0.93739 -0.00000 0.00000 -0.00001 -0.00001 0.93738 D28 3.12433 0.00000 0.00000 0.00001 0.00001 3.12434 D29 1.06783 -0.00000 0.00000 -0.00002 -0.00002 1.06781 D30 -1.06373 0.00000 0.00000 -0.00001 -0.00001 -1.06374 D31 -1.98259 -0.00000 0.00000 -0.00003 -0.00003 -1.98263 D32 0.11835 -0.00000 0.00000 -0.00001 -0.00001 0.11833 D33 2.24995 0.00000 0.00000 -0.00001 -0.00001 2.24994 D34 2.34915 0.00000 0.00000 0.00001 0.00001 2.34915 D35 0.22217 -0.00000 0.00000 -0.00002 -0.00002 0.22215 D36 -1.87792 -0.00000 0.00000 -0.00002 -0.00002 -1.87794 D37 3.08412 -0.00000 0.00000 -0.00002 -0.00002 3.08410 D38 -1.07568 -0.00000 0.00000 -0.00003 -0.00003 -1.07570 D39 0.98209 0.00000 0.00000 -0.00001 -0.00001 0.98208 D40 -0.38177 -0.00000 0.00000 0.00003 0.00003 -0.38174 D41 -2.48956 -0.00000 0.00000 0.00003 0.00003 -2.48953 D42 1.70648 -0.00000 0.00000 0.00003 0.00003 1.70650 D43 0.49424 -0.00000 0.00000 -0.00005 -0.00005 0.49419 D44 -1.57983 0.00000 0.00000 -0.00003 -0.00003 -1.57985 D45 2.53689 -0.00000 0.00000 -0.00008 -0.00008 2.53681 D46 2.54416 -0.00000 0.00000 -0.00006 -0.00006 2.54410 D47 0.47010 0.00000 0.00000 -0.00004 -0.00004 0.47006 D48 -1.69637 -0.00000 0.00000 -0.00009 -0.00009 -1.69646 D49 -1.57665 -0.00000 0.00000 -0.00004 -0.00004 -1.57668 D50 2.63248 0.00000 0.00000 -0.00001 -0.00001 2.63246 D51 0.46601 -0.00000 0.00000 -0.00007 -0.00007 0.46594 D52 -0.44561 -0.00000 0.00000 0.00004 0.00004 -0.44557 D53 1.64412 -0.00000 0.00000 0.00005 0.00005 1.64416 D54 -2.55053 0.00000 0.00000 0.00005 0.00005 -2.55048 D55 3.07169 0.00000 0.00000 -0.00000 -0.00000 3.07169 D56 -1.11290 -0.00000 0.00000 -0.00000 -0.00000 -1.11291 D57 0.96821 -0.00000 0.00000 -0.00001 -0.00001 0.96821 D58 3.13159 -0.00000 0.00000 -0.00000 -0.00000 3.13159 D59 -1.05870 0.00000 0.00000 0.00001 0.00001 -1.05869 D60 1.03985 -0.00000 0.00000 -0.00000 -0.00000 1.03985 D61 1.04771 -0.00000 0.00000 -0.00001 -0.00001 1.04770 D62 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14060 D63 -1.04403 -0.00000 0.00000 -0.00001 -0.00001 -1.04404 D64 -1.06184 0.00000 0.00000 0.00001 0.00001 -1.06183 D65 1.03105 0.00000 0.00000 0.00002 0.00002 1.03107 D66 3.12960 0.00000 0.00000 0.00001 0.00001 3.12962 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.641217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 -DE/DX = 0.0 ! ! R2 R(1,27) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2105 -DE/DX = 0.0 ! ! R6 R(2,4) 1.5201 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5211 -DE/DX = 0.0 ! ! R8 R(4,25) 1.0963 -DE/DX = 0.0 ! ! R9 R(4,26) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5239 -DE/DX = 0.0 ! ! R11 R(5,23) 1.0904 -DE/DX = 0.0 ! ! R12 R(5,24) 1.0902 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4284 -DE/DX = 0.0 ! ! R14 R(6,10) 1.4247 -DE/DX = 0.0 ! ! R15 R(6,15) 1.3867 -DE/DX = 0.0 ! ! R16 R(7,8) 1.4242 -DE/DX = 0.0 ! ! R17 R(8,9) 1.5237 -DE/DX = 0.0 ! ! R18 R(8,13) 1.0908 -DE/DX = 0.0 ! ! R19 R(8,14) 1.0953 -DE/DX = 0.0 ! ! R20 R(9,10) 1.4261 -DE/DX = 0.0 ! ! R21 R(9,11) 1.0946 -DE/DX = 0.0 ! ! R22 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4319 -DE/DX = 0.0 ! ! R24 R(16,17) 1.5156 -DE/DX = 0.0 ! ! R25 R(16,21) 1.0943 -DE/DX = 0.0 ! ! R26 R(16,22) 1.094 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R28 R(17,19) 1.0913 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,27) 109.9313 -DE/DX = 0.0 ! ! A2 A(2,1,28) 109.5348 -DE/DX = 0.0 ! ! A3 A(2,1,29) 111.0533 -DE/DX = 0.0 ! ! A4 A(27,1,28) 109.1738 -DE/DX = 0.0 ! ! A5 A(27,1,29) 110.053 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.0331 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4614 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.1812 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.3571 -DE/DX = 0.0 ! ! A10 A(2,4,5) 113.7559 -DE/DX = 0.0 ! ! A11 A(2,4,25) 107.1385 -DE/DX = 0.0 ! ! A12 A(2,4,26) 107.8804 -DE/DX = 0.0 ! ! A13 A(5,4,25) 110.7258 -DE/DX = 0.0 ! ! A14 A(5,4,26) 111.1341 -DE/DX = 0.0 ! ! A15 A(25,4,26) 105.809 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.849 -DE/DX = 0.0 ! ! A17 A(4,5,23) 110.4284 -DE/DX = 0.0 ! ! A18 A(4,5,24) 110.3352 -DE/DX = 0.0 ! ! A19 A(6,5,23) 107.5147 -DE/DX = 0.0 ! ! A20 A(6,5,24) 107.7056 -DE/DX = 0.0 ! ! A21 A(23,5,24) 106.7055 -DE/DX = 0.0 ! ! A22 A(5,6,7) 112.4936 -DE/DX = 0.0 ! ! A23 A(5,6,10) 110.1883 -DE/DX = 0.0 ! ! A24 A(5,6,15) 105.6581 -DE/DX = 0.0 ! ! A25 A(7,6,10) 105.8301 -DE/DX = 0.0 ! ! A26 A(7,6,15) 110.0061 -DE/DX = 0.0 ! ! A27 A(10,6,15) 112.7987 -DE/DX = 0.0 ! ! A28 A(6,7,8) 109.9587 -DE/DX = 0.0 ! ! A29 A(7,8,9) 103.3344 -DE/DX = 0.0 ! ! A30 A(7,8,13) 108.6495 -DE/DX = 0.0 ! ! A31 A(7,8,14) 110.3442 -DE/DX = 0.0 ! ! A32 A(9,8,13) 113.4457 -DE/DX = 0.0 ! ! A33 A(9,8,14) 111.7847 -DE/DX = 0.0 ! ! A34 A(13,8,14) 109.113 -DE/DX = 0.0 ! ! A35 A(8,9,10) 102.9786 -DE/DX = 0.0 ! ! A36 A(8,9,11) 111.9143 -DE/DX = 0.0 ! ! A37 A(8,9,12) 113.5522 -DE/DX = 0.0 ! ! A38 A(10,9,11) 110.6213 -DE/DX = 0.0 ! ! A39 A(10,9,12) 108.4387 -DE/DX = 0.0 ! ! A40 A(11,9,12) 109.1494 -DE/DX = 0.0 ! ! A41 A(6,10,9) 109.6239 -DE/DX = 0.0 ! ! A42 A(6,15,16) 117.657 -DE/DX = 0.0 ! ! A43 A(15,16,17) 107.6712 -DE/DX = 0.0 ! ! A44 A(15,16,21) 109.3104 -DE/DX = 0.0 ! ! A45 A(15,16,22) 109.5252 -DE/DX = 0.0 ! ! A46 A(17,16,21) 110.6394 -DE/DX = 0.0 ! ! A47 A(17,16,22) 110.7691 -DE/DX = 0.0 ! ! A48 A(21,16,22) 108.9017 -DE/DX = 0.0 ! ! A49 A(16,17,18) 110.0442 -DE/DX = 0.0 ! ! A50 A(16,17,19) 110.7341 -DE/DX = 0.0 ! ! A51 A(16,17,20) 110.7319 -DE/DX = 0.0 ! ! A52 A(18,17,19) 108.47 -DE/DX = 0.0 ! ! A53 A(18,17,20) 108.418 -DE/DX = 0.0 ! ! A54 A(19,17,20) 108.3702 -DE/DX = 0.0 ! ! D1 D(27,1,2,3) -8.7407 -DE/DX = 0.0 ! ! D2 D(27,1,2,4) 171.4486 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) 111.2166 -DE/DX = 0.0 ! ! D4 D(28,1,2,4) -68.5941 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -130.7736 -DE/DX = 0.0 ! ! D6 D(29,1,2,4) 49.4157 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 174.592 -DE/DX = 0.0 ! ! D8 D(1,2,4,25) -62.7005 -DE/DX = 0.0 ! ! D9 D(1,2,4,26) 50.8181 -DE/DX = 0.0 ! ! D10 D(3,2,4,5) -5.2169 -DE/DX = 0.0 ! ! D11 D(3,2,4,25) 117.4906 -DE/DX = 0.0 ! ! D12 D(3,2,4,26) -128.9908 -DE/DX = 0.0 ! ! D13 D(2,4,5,6) 177.8674 -DE/DX = 0.0 ! ! D14 D(2,4,5,23) -61.0827 -DE/DX = 0.0 ! ! D15 D(2,4,5,24) 56.6386 -DE/DX = 0.0 ! ! D16 D(25,4,5,6) 57.1516 -DE/DX = 0.0 ! ! D17 D(25,4,5,23) 178.2015 -DE/DX = 0.0 ! ! D18 D(25,4,5,24) -64.0772 -DE/DX = 0.0 ! ! D19 D(26,4,5,6) -60.142 -DE/DX = 0.0 ! ! D20 D(26,4,5,23) 60.9079 -DE/DX = 0.0 ! ! D21 D(26,4,5,24) 178.6292 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 56.3288 -DE/DX = 0.0 ! ! D23 D(4,5,6,10) -61.5 -DE/DX = 0.0 ! ! D24 D(4,5,6,15) 176.3704 -DE/DX = 0.0 ! ! D25 D(23,5,6,7) -66.3334 -DE/DX = 0.0 ! ! D26 D(23,5,6,10) 175.8379 -DE/DX = 0.0 ! ! D27 D(23,5,6,15) 53.7083 -DE/DX = 0.0 ! ! D28 D(24,5,6,7) 179.011 -DE/DX = 0.0 ! ! D29 D(24,5,6,10) 61.1823 -DE/DX = 0.0 ! ! D30 D(24,5,6,15) -60.9474 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -113.5943 -DE/DX = 0.0 ! ! D32 D(10,6,7,8) 6.7807 -DE/DX = 0.0 ! ! D33 D(15,6,7,8) 128.9125 -DE/DX = 0.0 ! ! D34 D(5,6,10,9) 134.5963 -DE/DX = 0.0 ! ! D35 D(7,6,10,9) 12.7294 -DE/DX = 0.0 ! ! D36 D(15,6,10,9) -107.597 -DE/DX = 0.0 ! ! D37 D(5,6,15,16) 176.7072 -DE/DX = 0.0 ! ! D38 D(7,6,15,16) -61.6317 -DE/DX = 0.0 ! ! D39 D(10,6,15,16) 56.2694 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) -21.8735 -DE/DX = 0.0 ! ! D41 D(6,7,8,13) -142.6413 -DE/DX = 0.0 ! ! D42 D(6,7,8,14) 97.774 -DE/DX = 0.0 ! ! D43 D(7,8,9,10) 28.3176 -DE/DX = 0.0 ! ! D44 D(7,8,9,11) -90.5174 -DE/DX = 0.0 ! ! D45 D(7,8,9,12) 145.3529 -DE/DX = 0.0 ! ! D46 D(13,8,9,10) 145.7697 -DE/DX = 0.0 ! ! D47 D(13,8,9,11) 26.9347 -DE/DX = 0.0 ! ! D48 D(13,8,9,12) -97.195 -DE/DX = 0.0 ! ! D49 D(14,8,9,10) -90.3352 -DE/DX = 0.0 ! ! D50 D(14,8,9,11) 150.8298 -DE/DX = 0.0 ! ! D51 D(14,8,9,12) 26.7002 -DE/DX = 0.0 ! ! D52 D(8,9,10,6) -25.5315 -DE/DX = 0.0 ! ! D53 D(11,9,10,6) 94.2009 -DE/DX = 0.0 ! ! D54 D(12,9,10,6) -146.1349 -DE/DX = 0.0 ! ! D55 D(6,15,16,17) 175.9951 -DE/DX = 0.0 ! ! D56 D(6,15,16,21) -63.7647 -DE/DX = 0.0 ! ! D57 D(6,15,16,22) 55.4746 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 179.427 -DE/DX = 0.0 ! ! D59 D(15,16,17,19) -60.659 -DE/DX = 0.0 ! ! D60 D(15,16,17,20) 59.579 -DE/DX = 0.0 ! ! D61 D(21,16,17,18) 60.0295 -DE/DX = 0.0 ! ! D62 D(21,16,17,19) 179.9435 -DE/DX = 0.0 ! ! D63 D(21,16,17,20) -59.8184 -DE/DX = 0.0 ! ! D64 D(22,16,17,18) -60.839 -DE/DX = 0.0 ! ! D65 D(22,16,17,19) 59.075 -DE/DX = 0.0 ! ! D66 D(22,16,17,20) 179.3131 -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 0.197812D+01 0.502789D+01 0.167712D+02 x -0.181264D+01 -0.460726D+01 -0.153682D+02 y 0.137184D+00 0.348686D+00 0.116309D+01 z -0.780070D+00 -0.198274D+01 -0.661371D+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 0.121094D+03 0.179444D+02 0.199658D+02 aniso 0.398331D+02 0.590266D+01 0.656760D+01 xx 0.128168D+03 0.189926D+02 0.211321D+02 yx -0.155621D+01 -0.230607D+00 -0.256585D+00 yy 0.966734D+02 0.143255D+02 0.159393D+02 zx -0.645625D+01 -0.956717D+00 -0.106449D+01 zy -0.333345D+01 -0.493966D+00 -0.549611D+00 zz 0.138442D+03 0.205149D+02 0.228259D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02823576 -0.00704230 -0.24085995 6 -2.69816286 -0.16319343 -1.26865599 8 -3.10534793 -0.33467109 -3.51309007 6 -4.81132009 -0.08319469 0.67546944 6 -7.44301922 0.00129899 -0.47759146 6 -9.56725878 -0.01639559 1.46673216 8 -9.35634488 2.00334056 3.24511681 6 -8.84798135 1.01851700 5.69777071 6 -9.78525766 -1.69885512 5.52966142 8 -9.48104533 -2.28347008 2.91647851 1 -11.77010887 -1.86681813 6.08751872 1 -8.65929989 -3.02753343 6.62996314 1 -9.86460821 2.15229206 7.08708766 1 -6.82013378 1.10797502 6.10305182 8 -11.78556568 0.22667367 0.09293184 6 -14.12265096 0.12869482 1.45338214 6 -16.23713508 0.62295369 -0.41415355 1 -18.06283638 0.54571148 0.54718789 1 -16.03034497 2.48555500 -1.27508377 1 -16.23079785 -0.79133563 -1.91534631 1 -14.33388765 -1.73875316 2.31620802 1 -14.11371189 1.55902811 2.94613011 1 -7.66989825 1.69527580 -1.62849803 1 -7.72750249 -1.60877630 -1.73106857 1 -4.59326217 -1.75230764 1.88322545 1 -4.48233072 1.54959266 1.90507587 1 1.32509370 -0.36599847 -1.74740368 1 0.30455711 1.88061976 0.53558772 1 0.25362650 -1.35343160 1.30004081 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.197812D+01 0.502789D+01 0.167712D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.197812D+01 0.502789D+01 0.167712D+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 0.121094D+03 0.179444D+02 0.199658D+02 aniso 0.398331D+02 0.590266D+01 0.656760D+01 xx 0.141658D+03 0.209916D+02 0.233563D+02 yx -0.421556D+00 -0.624682D-01 -0.695053D-01 yy 0.962968D+02 0.142697D+02 0.158772D+02 zx -0.501796D+00 -0.743585D-01 -0.827349D-01 zy -0.778870D+00 -0.115417D+00 -0.128418D+00 zz 0.125329D+03 0.185718D+02 0.206639D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H16O4\ESSELMAN\31-May -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H16O4 orthoester (85 C)\\0,1\C,0.1110206388,-0.0058064 375,0.0642128055\C,0.051137914,-0.0255709556,1.5790890304\O,1.05789977 21,-0.027329857,2.2511972851\C,-1.3383414375,-0.0473761705,2.195136870 4\C,-1.3352390152,-0.1977202764,3.7087850391\C,-2.7247912293,-0.168266 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The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 2 hours 33 minutes 6.7 seconds. Elapsed time: 0 days 0 hours 9 minutes 37.5 seconds. File lengths (MBytes): RWF= 476 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 09:29:14 2026.