Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/373237/Gau-2419073.inp" -scrdir="/scratch/webmo-1704971/373237/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2419074. 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 3-Apr-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; --------------------------- C7H12O3 ethyl levulinate C1 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 D10 0 O 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 4 A15 5 D14 0 H 3 B17 4 A16 5 D15 0 O 2 B18 1 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.51422 B2 1.51874 B3 1.52128 B4 1.5115 B5 1.34681 B6 1.44907 B7 1.51276 B8 1.09233 B9 1.09144 B10 1.09139 B11 1.09124 B12 1.09119 B13 1.20777 B14 1.09166 B15 1.09365 B16 1.09549 B17 1.09492 B18 1.21147 B19 1.08833 B20 1.09452 B21 1.09286 A1 116.22431 A2 113.64301 A3 112.72197 A4 110.99532 A5 116.31114 A6 107.65119 A7 109.61521 A8 111.07289 A9 111.06104 A10 112.11246 A11 112.12454 A12 125.45216 A13 111.67428 A14 110.18146 A15 110.18983 A16 111.33045 A17 121.64825 A18 110.00185 A19 109.3626 A20 111.09299 D1 171.77551 D2 169.98083 D3 168.07688 D4 177.99068 D5 -179.59454 D6 179.99428 D7 -60.3879 D8 60.3709 D9 60.70221 D10 -60.71805 D11 -12.86522 D12 -66.98825 D13 49.48265 D14 48.95217 D15 -66.68866 D16 -179.85659 D17 169.49265 D18 -70.66943 D19 47.17135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,20) 1.0883 estimate D2E/DX2 ! ! R3 R(1,21) 1.0945 estimate D2E/DX2 ! ! R4 R(1,22) 1.0929 estimate D2E/DX2 ! ! R5 R(2,3) 1.5187 estimate D2E/DX2 ! ! R6 R(2,19) 1.2115 estimate D2E/DX2 ! ! R7 R(3,4) 1.5213 estimate D2E/DX2 ! ! R8 R(3,17) 1.0955 estimate D2E/DX2 ! ! R9 R(3,18) 1.0949 estimate D2E/DX2 ! ! R10 R(4,5) 1.5115 estimate D2E/DX2 ! ! R11 R(4,15) 1.0917 estimate D2E/DX2 ! ! R12 R(4,16) 1.0937 estimate D2E/DX2 ! ! R13 R(5,6) 1.3468 estimate D2E/DX2 ! ! R14 R(5,14) 1.2078 estimate D2E/DX2 ! ! R15 R(6,7) 1.4491 estimate D2E/DX2 ! ! R16 R(7,8) 1.5128 estimate D2E/DX2 ! ! R17 R(7,12) 1.0912 estimate D2E/DX2 ! ! R18 R(7,13) 1.0912 estimate D2E/DX2 ! ! R19 R(8,9) 1.0923 estimate D2E/DX2 ! ! R20 R(8,10) 1.0914 estimate D2E/DX2 ! ! R21 R(8,11) 1.0914 estimate D2E/DX2 ! ! A1 A(2,1,20) 110.0018 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.3626 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.093 estimate D2E/DX2 ! ! A4 A(20,1,21) 109.1285 estimate D2E/DX2 ! ! A5 A(20,1,22) 110.2218 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.9635 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.2243 estimate D2E/DX2 ! ! A8 A(1,2,19) 121.6482 estimate D2E/DX2 ! ! A9 A(3,2,19) 122.1273 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.643 estimate D2E/DX2 ! ! A11 A(2,3,17) 107.7446 estimate D2E/DX2 ! ! A12 A(2,3,18) 108.8439 estimate D2E/DX2 ! ! A13 A(4,3,17) 110.1898 estimate D2E/DX2 ! ! A14 A(4,3,18) 111.3305 estimate D2E/DX2 ! ! A15 A(17,3,18) 104.6419 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.722 estimate D2E/DX2 ! ! A17 A(3,4,15) 111.6743 estimate D2E/DX2 ! ! A18 A(3,4,16) 110.1815 estimate D2E/DX2 ! ! A19 A(5,4,15) 108.9402 estimate D2E/DX2 ! ! A20 A(5,4,16) 107.8259 estimate D2E/DX2 ! ! A21 A(15,4,16) 105.152 estimate D2E/DX2 ! ! A22 A(4,5,6) 110.9953 estimate D2E/DX2 ! ! A23 A(4,5,14) 125.4522 estimate D2E/DX2 ! ! A24 A(6,5,14) 123.5455 estimate D2E/DX2 ! ! A25 A(5,6,7) 116.3111 estimate D2E/DX2 ! ! A26 A(6,7,8) 107.6512 estimate D2E/DX2 ! ! A27 A(6,7,12) 108.5296 estimate D2E/DX2 ! ! A28 A(6,7,13) 108.5202 estimate D2E/DX2 ! ! A29 A(8,7,12) 112.1125 estimate D2E/DX2 ! ! A30 A(8,7,13) 112.1245 estimate D2E/DX2 ! ! A31 A(12,7,13) 107.7964 estimate D2E/DX2 ! ! A32 A(7,8,9) 109.6152 estimate D2E/DX2 ! ! A33 A(7,8,10) 111.0729 estimate D2E/DX2 ! ! A34 A(7,8,11) 111.061 estimate D2E/DX2 ! ! A35 A(9,8,10) 108.2821 estimate D2E/DX2 ! ! A36 A(9,8,11) 108.2926 estimate D2E/DX2 ! ! A37 A(10,8,11) 108.4292 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 169.4926 estimate D2E/DX2 ! ! D2 D(20,1,2,19) -10.3639 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -70.6694 estimate D2E/DX2 ! ! D4 D(21,1,2,19) 109.474 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 47.1713 estimate D2E/DX2 ! ! D6 D(22,1,2,19) -132.6852 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 171.7755 estimate D2E/DX2 ! ! D8 D(1,2,3,17) -65.8354 estimate D2E/DX2 ! ! D9 D(1,2,3,18) 47.097 estimate D2E/DX2 ! ! D10 D(19,2,3,4) -8.3687 estimate D2E/DX2 ! ! D11 D(19,2,3,17) 114.0204 estimate D2E/DX2 ! ! D12 D(19,2,3,18) -133.0472 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 169.9808 estimate D2E/DX2 ! ! D14 D(2,3,4,15) -66.9883 estimate D2E/DX2 ! ! D15 D(2,3,4,16) 49.4826 estimate D2E/DX2 ! ! D16 D(17,3,4,5) 48.9522 estimate D2E/DX2 ! ! D17 D(17,3,4,15) 171.9831 estimate D2E/DX2 ! ! D18 D(17,3,4,16) -71.546 estimate D2E/DX2 ! ! D19 D(18,3,4,5) -66.6887 estimate D2E/DX2 ! ! D20 D(18,3,4,15) 56.3422 estimate D2E/DX2 ! ! D21 D(18,3,4,16) 172.8131 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 168.0769 estimate D2E/DX2 ! ! D23 D(3,4,5,14) -12.8652 estimate D2E/DX2 ! ! D24 D(15,4,5,6) 43.5337 estimate D2E/DX2 ! ! D25 D(15,4,5,14) -137.4084 estimate D2E/DX2 ! ! D26 D(16,4,5,6) -70.0836 estimate D2E/DX2 ! ! D27 D(16,4,5,14) 108.9743 estimate D2E/DX2 ! ! D28 D(4,5,6,7) 177.9907 estimate D2E/DX2 ! ! D29 D(14,5,6,7) -1.0885 estimate D2E/DX2 ! ! D30 D(5,6,7,8) -179.5945 estimate D2E/DX2 ! ! D31 D(5,6,7,12) -58.0425 estimate D2E/DX2 ! ! D32 D(5,6,7,13) 58.8443 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 179.9943 estimate D2E/DX2 ! ! D34 D(6,7,8,10) -60.3879 estimate D2E/DX2 ! ! D35 D(6,7,8,11) 60.3709 estimate D2E/DX2 ! ! D36 D(12,7,8,9) 60.7022 estimate D2E/DX2 ! ! D37 D(12,7,8,10) -179.68 estimate D2E/DX2 ! ! D38 D(12,7,8,11) -58.9212 estimate D2E/DX2 ! ! D39 D(13,7,8,9) -60.7181 estimate D2E/DX2 ! ! D40 D(13,7,8,10) 58.8998 estimate D2E/DX2 ! ! D41 D(13,7,8,11) 179.6586 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= 109 maximum allowed number of steps= 132. 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 1.514223 3 6 0 1.362414 0.000000 2.185332 4 6 0 1.300234 0.199356 3.692212 5 6 0 2.630076 -0.042965 4.368558 6 8 0 2.608084 0.387644 5.644488 7 6 0 3.814688 0.169786 6.416784 8 6 0 3.573301 0.713060 7.807838 9 1 0 4.466100 0.564739 8.419471 10 1 0 3.351691 1.781369 7.778923 11 1 0 2.738909 0.200525 8.289735 12 1 0 4.032551 -0.899448 6.425467 13 1 0 4.642460 0.674754 5.916291 14 8 0 3.590662 -0.567250 3.857563 15 1 0 0.947326 1.199087 3.952423 16 1 0 0.570475 -0.485277 4.133585 17 1 0 1.850662 -0.951946 1.949717 18 1 0 1.991380 0.759048 1.708788 19 8 0 -1.031300 -0.002581 2.149883 20 1 0 -1.005531 -0.186498 -0.372262 21 1 0 0.341812 0.974395 -0.362882 22 1 0 0.693157 -0.747791 -0.393301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514223 0.000000 3 C 2.575238 1.518736 0.000000 4 C 3.919539 2.544403 1.521281 0.000000 5 C 5.099357 3.881543 2.524933 1.511504 0.000000 6 O 6.229977 4.900148 3.696988 2.357393 1.346812 7 C 7.466980 6.214159 4.893634 3.707647 2.375668 8 C 8.616221 7.272312 6.083506 4.729599 3.645531 9 H 9.547380 8.243023 6.986865 5.701157 4.488896 10 H 8.655562 7.324860 6.198286 4.838641 3.934401 11 H 8.732786 7.310909 6.260885 4.817365 3.930237 12 H 7.639182 6.418005 5.090912 4.017911 2.632750 13 H 7.550512 6.433190 5.013387 4.042648 2.638235 14 O 5.300511 4.325028 2.843100 2.420968 1.207774 15 H 4.237556 2.877508 2.175481 1.091657 2.132489 16 H 4.200888 2.724333 2.158321 1.093654 2.119625 17 H 2.851763 2.126219 1.095492 2.159805 2.698986 18 H 2.731612 2.140001 1.094918 2.173686 2.850532 19 O 2.384446 1.211466 2.393978 2.802786 4.281334 20 H 1.088326 2.145857 3.490449 4.688858 5.976087 21 H 1.094515 2.142383 2.912811 4.238283 5.353288 22 H 1.092860 2.162940 2.767029 4.237576 5.188809 6 7 8 9 10 6 O 0.000000 7 C 1.449068 0.000000 8 C 2.391155 1.512761 0.000000 9 H 3.344267 2.142681 1.092330 0.000000 10 H 2.655416 2.160321 1.091436 1.769858 0.000000 11 H 2.655083 2.160137 1.091387 1.769936 1.770734 12 H 2.072593 1.091239 2.173026 2.511546 3.079317 13 H 2.072437 1.091188 2.173136 2.511796 2.521920 14 O 2.251751 2.672643 4.152610 4.781087 4.577137 15 H 2.505921 3.918457 4.690010 5.721773 4.556548 16 H 2.682661 4.020824 4.894192 5.886192 5.114816 17 H 4.002439 5.007032 6.329085 7.141328 6.610881 18 H 4.001000 5.083002 6.301032 7.155087 6.304136 19 O 5.060598 6.459083 7.329867 8.357691 7.353855 20 H 7.041955 8.333822 9.417481 10.382566 9.449852 21 H 6.447383 7.659773 8.790420 9.711194 8.717773 22 H 6.435142 7.547395 8.814080 9.675887 8.958220 11 12 13 14 15 11 H 0.000000 12 H 2.521695 0.000000 13 H 3.079227 1.763339 0.000000 14 O 4.578113 2.626738 2.624350 0.000000 15 H 4.797830 4.476428 4.217312 3.180593 0.000000 16 H 4.737723 4.172558 4.593994 3.033882 1.735487 17 H 6.504845 4.979531 5.116053 2.610645 3.074702 18 H 6.646775 5.400375 4.973773 2.988980 2.513480 19 O 7.207878 6.687868 6.843695 4.959592 2.933959 20 H 9.444618 8.491154 8.496320 6.257905 4.943318 21 H 9.011810 7.950756 7.616651 5.544713 4.363369 22 H 8.971038 7.594087 7.578363 5.147619 4.768674 16 17 18 19 20 16 H 0.000000 17 H 2.574090 0.000000 18 H 3.073590 1.733594 0.000000 19 O 2.594947 3.040899 3.148211 0.000000 20 H 4.782857 3.759699 3.769124 2.528973 0.000000 21 H 4.732984 3.366828 2.656927 3.025542 1.778508 22 H 4.536151 2.621304 2.893912 3.161783 1.789143 21 22 21 H 0.000000 22 H 1.757923 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.182363 0.469234 0.265221 2 6 0 -2.910246 -0.301568 -0.018425 3 6 0 -1.611253 0.473124 0.119521 4 6 0 -0.367900 -0.397451 0.017206 5 6 0 0.904595 0.411778 -0.085498 6 8 0 1.988323 -0.369278 0.085934 7 6 0 3.276270 0.283682 -0.035035 8 6 0 4.344519 -0.765448 0.180875 9 1 0 5.331978 -0.306159 0.096241 10 1 0 4.259370 -1.213982 1.172237 11 1 0 4.270936 -1.559288 -0.564464 12 1 0 3.342349 0.739689 -1.024223 13 1 0 3.330242 1.083559 0.705219 14 8 0 0.964832 1.597201 -0.308793 15 1 0 -0.284772 -1.082662 0.862955 16 1 0 -0.428527 -1.039554 -0.866031 17 1 0 -1.598059 1.244109 -0.658625 18 1 0 -1.630474 1.030924 1.061506 19 8 0 -2.932873 -1.469475 -0.339564 20 1 0 -5.047962 -0.115993 -0.039246 21 1 0 -4.249210 0.677112 1.337733 22 1 0 -4.179847 1.434554 -0.247121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1449314 0.4622097 0.4250677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1178609775 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 342 RedAO= T EigKep= 5.78D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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) = -499.827101850 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17205 -19.12050 -19.11606 -10.30492 -10.26918 Alpha occ. eigenvalues -- -10.23316 -10.18941 -10.18828 -10.18022 -10.17357 Alpha occ. eigenvalues -- -1.11269 -1.05518 -1.02660 -0.81450 -0.78422 Alpha occ. eigenvalues -- -0.75484 -0.69136 -0.63672 -0.57516 -0.53875 Alpha occ. eigenvalues -- -0.51296 -0.50868 -0.48611 -0.48092 -0.46338 Alpha occ. eigenvalues -- -0.44914 -0.44839 -0.41837 -0.41302 -0.40729 Alpha occ. eigenvalues -- -0.39156 -0.38064 -0.38016 -0.36377 -0.36102 Alpha occ. eigenvalues -- -0.35628 -0.31339 -0.28674 -0.26181 Alpha virt. eigenvalues -- -0.02881 -0.00423 -0.00026 0.00576 0.02266 Alpha virt. eigenvalues -- 0.02878 0.03101 0.03951 0.04402 0.04701 Alpha virt. eigenvalues -- 0.06189 0.06438 0.06925 0.07475 0.07487 Alpha virt. eigenvalues -- 0.08051 0.08904 0.09401 0.10228 0.11596 Alpha virt. eigenvalues -- 0.11656 0.11821 0.12681 0.14103 0.14641 Alpha virt. eigenvalues -- 0.15095 0.16124 0.16689 0.16913 0.18000 Alpha virt. eigenvalues -- 0.18550 0.18960 0.19236 0.19931 0.20313 Alpha virt. eigenvalues -- 0.20389 0.21754 0.22375 0.23118 0.23534 Alpha virt. eigenvalues -- 0.23852 0.24414 0.24959 0.25585 0.26731 Alpha virt. eigenvalues -- 0.27272 0.27540 0.28397 0.28934 0.29466 Alpha virt. eigenvalues -- 0.29877 0.30757 0.31425 0.32205 0.33573 Alpha virt. eigenvalues -- 0.34185 0.35853 0.37412 0.38397 0.39271 Alpha virt. eigenvalues -- 0.39595 0.40620 0.41147 0.42410 0.43540 Alpha virt. eigenvalues -- 0.44271 0.46517 0.47596 0.48352 0.48730 Alpha virt. eigenvalues -- 0.50687 0.51938 0.52275 0.53603 0.54815 Alpha virt. eigenvalues -- 0.55906 0.57511 0.58384 0.58992 0.59282 Alpha virt. eigenvalues -- 0.60176 0.60686 0.60974 0.62310 0.62945 Alpha virt. eigenvalues -- 0.63770 0.65013 0.65674 0.66199 0.67968 Alpha virt. eigenvalues -- 0.68836 0.69527 0.70412 0.72113 0.72339 Alpha virt. eigenvalues -- 0.73433 0.75260 0.76728 0.77514 0.78961 Alpha virt. eigenvalues -- 0.80641 0.83667 0.83849 0.86221 0.89513 Alpha virt. eigenvalues -- 0.90554 0.91053 0.91864 0.92485 0.94824 Alpha virt. eigenvalues -- 0.96060 0.98085 0.99288 1.01912 1.03952 Alpha virt. eigenvalues -- 1.05729 1.07542 1.08164 1.09677 1.10469 Alpha virt. eigenvalues -- 1.11182 1.11724 1.13225 1.13828 1.16781 Alpha virt. eigenvalues -- 1.17695 1.19176 1.19324 1.21227 1.22242 Alpha virt. eigenvalues -- 1.24149 1.24816 1.25512 1.27015 1.28248 Alpha virt. eigenvalues -- 1.29606 1.29854 1.31764 1.33771 1.37248 Alpha virt. eigenvalues -- 1.38774 1.42372 1.44449 1.44862 1.45028 Alpha virt. eigenvalues -- 1.49838 1.53558 1.55493 1.57423 1.58032 Alpha virt. eigenvalues -- 1.60251 1.63267 1.66977 1.68756 1.70163 Alpha virt. eigenvalues -- 1.70920 1.71646 1.74821 1.76500 1.76733 Alpha virt. eigenvalues -- 1.78634 1.81455 1.82031 1.87839 1.89724 Alpha virt. eigenvalues -- 1.92727 1.93883 1.95298 2.00054 2.03202 Alpha virt. eigenvalues -- 2.05318 2.08745 2.10171 2.12648 2.13309 Alpha virt. eigenvalues -- 2.18609 2.18849 2.20999 2.21021 2.23160 Alpha virt. eigenvalues -- 2.25862 2.26696 2.29029 2.29447 2.30805 Alpha virt. eigenvalues -- 2.32109 2.34764 2.35450 2.37497 2.38785 Alpha virt. eigenvalues -- 2.40675 2.43699 2.44603 2.46413 2.48304 Alpha virt. eigenvalues -- 2.49979 2.52856 2.53635 2.58066 2.59041 Alpha virt. eigenvalues -- 2.64148 2.65684 2.66808 2.67441 2.68331 Alpha virt. eigenvalues -- 2.70741 2.74959 2.79344 2.80332 2.81955 Alpha virt. eigenvalues -- 2.86838 2.88443 2.89095 2.91151 2.93597 Alpha virt. eigenvalues -- 2.97593 3.06816 3.15214 3.17967 3.18745 Alpha virt. eigenvalues -- 3.19346 3.23443 3.24864 3.26367 3.27843 Alpha virt. eigenvalues -- 3.30282 3.31423 3.34234 3.35048 3.36035 Alpha virt. eigenvalues -- 3.36807 3.38319 3.41705 3.42615 3.44884 Alpha virt. eigenvalues -- 3.46098 3.46572 3.48411 3.51893 3.53792 Alpha virt. eigenvalues -- 3.54455 3.55542 3.56268 3.57721 3.59612 Alpha virt. eigenvalues -- 3.61307 3.63440 3.65688 3.67300 3.71140 Alpha virt. eigenvalues -- 3.74410 3.77729 3.80377 3.87411 3.95256 Alpha virt. eigenvalues -- 3.97384 4.08308 4.18357 4.19944 4.21546 Alpha virt. eigenvalues -- 4.22476 4.22687 4.23296 4.24565 4.26757 Alpha virt. eigenvalues -- 4.36235 4.49050 4.49985 4.60944 5.01287 Alpha virt. eigenvalues -- 5.07270 5.08555 5.28890 5.33377 5.41473 Alpha virt. eigenvalues -- 5.78220 5.98957 6.09592 6.78200 6.82101 Alpha virt. eigenvalues -- 6.86411 6.89611 6.94403 7.01077 7.03256 Alpha virt. eigenvalues -- 7.06216 7.13172 7.22013 7.22198 7.24771 Alpha virt. eigenvalues -- 7.26036 7.44673 7.50462 23.89799 23.91870 Alpha virt. eigenvalues -- 23.96554 23.98050 24.01667 24.11010 24.17136 Alpha virt. eigenvalues -- 49.99515 50.00301 50.01650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.755258 -0.168070 0.044554 -0.218409 -0.015944 0.000289 2 C -0.168070 5.439985 -0.168715 0.365402 -0.109313 0.003442 3 C 0.044554 -0.168715 6.095172 -0.810020 0.359420 0.005236 4 C -0.218409 0.365402 -0.810020 7.633129 -1.339696 -0.077970 5 C -0.015944 -0.109313 0.359420 -1.339696 6.238456 0.171891 6 O 0.000289 0.003442 0.005236 -0.077970 0.171891 8.369313 7 C -0.001010 -0.003783 -0.040762 -0.063388 -0.147296 0.118770 8 C 0.000253 0.001896 0.006140 -0.059480 0.103408 -0.046451 9 H 0.000000 0.000001 0.000082 0.001084 0.005680 0.011270 10 H -0.000004 -0.000033 -0.000772 0.000179 -0.007075 -0.001563 11 H 0.000000 0.000042 -0.000332 0.000694 -0.004173 -0.001406 12 H -0.000012 -0.000192 -0.004698 0.008774 -0.022321 -0.037507 13 H -0.000006 0.000393 -0.000796 -0.000624 -0.005955 -0.037786 14 O 0.001961 0.013806 -0.046305 0.142501 0.274866 -0.066305 15 H -0.002436 0.012821 -0.091727 0.491737 -0.063450 0.002212 16 H 0.004759 -0.001341 -0.073531 0.445139 -0.032646 0.004355 17 H -0.029573 -0.011936 0.397844 -0.076112 0.056932 -0.000158 18 H 0.033960 -0.095664 0.471084 -0.081303 0.006661 0.000692 19 O -0.049939 0.354416 0.030781 -0.141701 0.047316 -0.000763 20 H 0.446528 -0.075607 0.009498 -0.001761 0.000742 -0.000000 21 H 0.375908 -0.022939 0.008151 -0.001999 0.002361 0.000005 22 H 0.371143 -0.008099 -0.010973 0.011270 -0.002105 0.000001 7 8 9 10 11 12 1 C -0.001010 0.000253 0.000000 -0.000004 0.000000 -0.000012 2 C -0.003783 0.001896 0.000001 -0.000033 0.000042 -0.000192 3 C -0.040762 0.006140 0.000082 -0.000772 -0.000332 -0.004698 4 C -0.063388 -0.059480 0.001084 0.000179 0.000694 0.008774 5 C -0.147296 0.103408 0.005680 -0.007075 -0.004173 -0.022321 6 O 0.118770 -0.046451 0.011270 -0.001563 -0.001406 -0.037507 7 C 5.219390 0.043053 -0.054901 -0.028802 -0.031080 0.446503 8 C 0.043053 5.256535 0.414372 0.415969 0.414088 -0.038013 9 H -0.054901 0.414372 0.554835 -0.027179 -0.027019 -0.003203 10 H -0.028802 0.415969 -0.027179 0.556884 -0.031436 0.006835 11 H -0.031080 0.414088 -0.027019 -0.031436 0.556164 -0.007353 12 H 0.446503 -0.038013 -0.003203 0.006835 -0.007353 0.565277 13 H 0.431994 -0.035793 -0.003262 -0.007371 0.006935 -0.042953 14 O -0.064046 0.011271 0.000437 -0.000173 -0.000176 0.000287 15 H 0.003598 -0.001869 0.000001 -0.000038 0.000010 -0.000064 16 H -0.000672 0.000586 0.000000 0.000009 -0.000027 0.000139 17 H 0.001787 -0.000109 -0.000000 0.000000 0.000000 -0.000003 18 H 0.000686 -0.000085 0.000000 0.000001 0.000000 0.000014 19 O -0.000043 -0.000023 -0.000000 0.000000 0.000000 0.000002 20 H 0.000005 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000034 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000027 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000006 0.001961 -0.002436 0.004759 -0.029573 0.033960 2 C 0.000393 0.013806 0.012821 -0.001341 -0.011936 -0.095664 3 C -0.000796 -0.046305 -0.091727 -0.073531 0.397844 0.471084 4 C -0.000624 0.142501 0.491737 0.445139 -0.076112 -0.081303 5 C -0.005955 0.274866 -0.063450 -0.032646 0.056932 0.006661 6 O -0.037786 -0.066305 0.002212 0.004355 -0.000158 0.000692 7 C 0.431994 -0.064046 0.003598 -0.000672 0.001787 0.000686 8 C -0.035793 0.011271 -0.001869 0.000586 -0.000109 -0.000085 9 H -0.003262 0.000437 0.000001 0.000000 -0.000000 0.000000 10 H -0.007371 -0.000173 -0.000038 0.000009 0.000000 0.000001 11 H 0.006935 -0.000176 0.000010 -0.000027 0.000000 0.000000 12 H -0.042953 0.000287 -0.000064 0.000139 -0.000003 0.000014 13 H 0.567051 -0.000026 0.000133 -0.000028 0.000017 -0.000008 14 O -0.000026 8.195361 0.000064 -0.003675 0.000352 -0.000706 15 H 0.000133 0.000064 0.539171 -0.030814 0.007214 -0.006993 16 H -0.000028 -0.003675 -0.030814 0.522034 -0.004107 0.007335 17 H 0.000017 0.000352 0.007214 -0.004107 0.540229 -0.035141 18 H -0.000008 -0.000706 -0.006993 0.007335 -0.035141 0.571707 19 O -0.000001 0.000364 0.001347 0.004587 -0.002859 0.001206 20 H -0.000000 -0.000005 -0.000000 0.000002 -0.000191 0.000139 21 H -0.000000 0.000030 0.000064 -0.000014 0.000390 0.000210 22 H 0.000000 -0.000052 -0.000012 -0.000018 0.001738 -0.000465 19 20 21 22 1 C -0.049939 0.446528 0.375908 0.371143 2 C 0.354416 -0.075607 -0.022939 -0.008099 3 C 0.030781 0.009498 0.008151 -0.010973 4 C -0.141701 -0.001761 -0.001999 0.011270 5 C 0.047316 0.000742 0.002361 -0.002105 6 O -0.000763 -0.000000 0.000005 0.000001 7 C -0.000043 0.000005 0.000034 -0.000027 8 C -0.000023 0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000002 0.000000 -0.000000 -0.000000 13 H -0.000001 -0.000000 -0.000000 0.000000 14 O 0.000364 -0.000005 0.000030 -0.000052 15 H 0.001347 -0.000000 0.000064 -0.000012 16 H 0.004587 0.000002 -0.000014 -0.000018 17 H -0.002859 -0.000191 0.000390 0.001738 18 H 0.001206 0.000139 0.000210 -0.000465 19 O 8.184981 0.005738 0.000428 0.002659 20 H 0.005738 0.515217 -0.022095 -0.024341 21 H 0.000428 -0.022095 0.547608 -0.029973 22 H 0.002659 -0.024341 -0.029973 0.556630 Mulliken charges: 1 1 C -0.549211 2 C 0.473490 3 C -0.179332 4 C -0.227447 5 C 0.482241 6 O -0.417567 7 C 0.169989 8 C -0.485748 9 H 0.127803 10 H 0.124571 11 H 0.125068 12 H 0.128486 13 H 0.128085 14 O -0.459829 15 H 0.139032 16 H 0.157928 17 H 0.153684 18 H 0.126670 19 O -0.438497 20 H 0.146131 21 H 0.141831 22 H 0.132624 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.128625 2 C 0.473490 3 C 0.101022 4 C 0.069512 5 C 0.482241 6 O -0.417567 7 C 0.426560 8 C -0.108306 14 O -0.459829 19 O -0.438497 Electronic spatial extent (au): = 2590.3040 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8539 Y= 1.0177 Z= 1.0692 Tot= 1.7053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7143 YY= -70.3576 ZZ= -58.8943 XY= -9.2960 XZ= -2.3600 YZ= 0.0720 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2744 YY= -10.3689 ZZ= 1.0944 XY= -9.2960 XZ= -2.3600 YZ= 0.0720 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.0099 YYY= -2.2649 ZZZ= -0.4337 XYY= 8.1797 XXY= 28.5003 XXZ= 6.5431 XZZ= 0.1020 YZZ= 0.1223 YYZ= 2.6941 XYZ= 4.8965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2768.1313 YYYY= -364.6457 ZZZZ= -103.6529 XXXY= -45.8209 XXXZ= -21.6502 YYYX= -19.8760 YYYZ= -0.0485 ZZZX= -2.1125 ZZZY= 0.3773 XXYY= -600.3220 XXZZ= -509.3266 YYZZ= -71.5178 XXYZ= -8.4753 YYXZ= -0.9775 ZZXY= 1.2628 N-N= 5.211178609775D+02 E-N=-2.210762947617D+03 KE= 4.978445532870D+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 0.000002698 -0.000005386 0.000014849 2 6 0.000043852 0.000002083 -0.000026119 3 6 -0.000035535 0.000003031 -0.000002271 4 6 0.000004382 -0.000008226 0.000002771 5 6 0.000004704 0.000011079 0.000011704 6 8 -0.000005100 -0.000011900 -0.000014422 7 6 0.000006053 0.000002346 0.000006874 8 6 -0.000000060 0.000001147 -0.000004232 9 1 -0.000000499 -0.000000442 0.000000559 10 1 0.000001940 -0.000000790 0.000001251 11 1 -0.000000865 0.000000544 -0.000000305 12 1 -0.000000635 0.000000919 0.000000609 13 1 -0.000001837 -0.000000896 -0.000001437 14 8 -0.000002850 -0.000000161 -0.000001019 15 1 0.000000088 0.000000917 -0.000000233 16 1 -0.000002814 0.000004914 -0.000000475 17 1 0.000009363 -0.000000397 -0.000001816 18 1 0.000005348 -0.000001671 -0.000000097 19 8 -0.000022208 -0.000000680 0.000015224 20 1 0.000005584 0.000002997 -0.000000264 21 1 -0.000004592 -0.000005309 -0.000000615 22 1 -0.000007013 0.000005881 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043852 RMS 0.000009601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026885 RMS 0.000004502 Search for a local minimum. Step number 1 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00484 0.00518 0.00548 0.00578 0.00597 Eigenvalues --- 0.00614 0.01043 0.01045 0.02395 0.03917 Eigenvalues --- 0.04049 0.05303 0.05339 0.05364 0.05661 Eigenvalues --- 0.05668 0.05837 0.07161 0.07425 0.09552 Eigenvalues --- 0.09668 0.11282 0.12912 0.13004 0.13597 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21877 0.21877 0.21931 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30244 Eigenvalues --- 0.30489 0.30930 0.31075 0.31200 0.34186 Eigenvalues --- 0.34250 0.34296 0.34394 0.34484 0.34545 Eigenvalues --- 0.34622 0.34647 0.34653 0.34670 0.34676 Eigenvalues --- 0.35007 0.38367 0.55705 0.99267 1.01012 RFO step: Lambda=-1.10173431D-08 EMin= 4.84440734D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017185 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86147 -0.00001 0.00000 -0.00004 -0.00004 2.86142 R2 2.05664 -0.00001 0.00000 -0.00002 -0.00002 2.05662 R3 2.06833 -0.00001 0.00000 -0.00002 -0.00002 2.06832 R4 2.06521 -0.00001 0.00000 -0.00002 -0.00002 2.06518 R5 2.87000 -0.00002 0.00000 -0.00006 -0.00006 2.86994 R6 2.28934 0.00003 0.00000 0.00003 0.00003 2.28937 R7 2.87480 0.00000 0.00000 0.00000 0.00000 2.87481 R8 2.07018 0.00000 0.00000 0.00001 0.00001 2.07019 R9 2.06910 0.00000 0.00000 0.00001 0.00001 2.06910 R10 2.85633 0.00000 0.00000 0.00000 0.00000 2.85633 R11 2.06293 0.00000 0.00000 0.00000 0.00000 2.06294 R12 2.06671 -0.00000 0.00000 -0.00000 -0.00000 2.06670 R13 2.54511 -0.00001 0.00000 -0.00002 -0.00002 2.54508 R14 2.28236 -0.00000 0.00000 -0.00000 -0.00000 2.28236 R15 2.73834 0.00000 0.00000 0.00001 0.00001 2.73835 R16 2.85870 -0.00000 0.00000 -0.00001 -0.00001 2.85870 R17 2.06214 -0.00000 0.00000 -0.00000 -0.00000 2.06214 R18 2.06205 -0.00000 0.00000 -0.00000 -0.00000 2.06204 R19 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 A1 1.91989 0.00000 0.00000 0.00000 0.00000 1.91990 A2 1.90874 0.00000 0.00000 0.00001 0.00001 1.90875 A3 1.93894 0.00001 0.00000 0.00004 0.00004 1.93898 A4 1.90465 -0.00000 0.00000 -0.00004 -0.00004 1.90461 A5 1.92373 -0.00000 0.00000 -0.00002 -0.00002 1.92372 A6 1.86687 -0.00000 0.00000 -0.00000 -0.00000 1.86686 A7 2.02850 0.00001 0.00000 0.00004 0.00004 2.02854 A8 2.12316 -0.00000 0.00000 -0.00002 -0.00002 2.12315 A9 2.13152 -0.00001 0.00000 -0.00003 -0.00003 2.13150 A10 1.98344 0.00000 0.00000 0.00002 0.00002 1.98347 A11 1.88050 0.00000 0.00000 0.00003 0.00003 1.88053 A12 1.89968 0.00000 0.00000 0.00003 0.00003 1.89971 A13 1.92318 -0.00000 0.00000 -0.00001 -0.00001 1.92317 A14 1.94308 -0.00000 0.00000 -0.00002 -0.00002 1.94307 A15 1.82635 -0.00000 0.00000 -0.00006 -0.00006 1.82628 A16 1.96737 -0.00000 0.00000 -0.00000 -0.00000 1.96737 A17 1.94908 -0.00000 0.00000 -0.00001 -0.00001 1.94907 A18 1.92303 0.00000 0.00000 0.00001 0.00001 1.92304 A19 1.90137 0.00000 0.00000 -0.00001 -0.00001 1.90136 A20 1.88192 0.00000 0.00000 0.00003 0.00003 1.88195 A21 1.83525 -0.00000 0.00000 -0.00002 -0.00002 1.83523 A22 1.93723 -0.00000 0.00000 -0.00000 -0.00000 1.93723 A23 2.18955 -0.00000 0.00000 -0.00001 -0.00001 2.18954 A24 2.15628 0.00000 0.00000 0.00001 0.00001 2.15629 A25 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 A26 1.87887 0.00000 0.00000 0.00000 0.00000 1.87887 A27 1.89420 -0.00000 0.00000 -0.00001 -0.00001 1.89419 A28 1.89403 -0.00000 0.00000 -0.00001 -0.00001 1.89403 A29 1.95673 0.00000 0.00000 0.00000 0.00000 1.95673 A30 1.95694 0.00000 0.00000 0.00001 0.00001 1.95695 A31 1.88140 -0.00000 0.00000 0.00000 0.00000 1.88140 A32 1.91315 0.00000 0.00000 0.00000 0.00000 1.91315 A33 1.93859 0.00000 0.00000 0.00001 0.00001 1.93860 A34 1.93838 -0.00000 0.00000 -0.00000 -0.00000 1.93838 A35 1.88988 -0.00000 0.00000 -0.00001 -0.00001 1.88987 A36 1.89006 -0.00000 0.00000 -0.00000 -0.00000 1.89006 A37 1.89245 -0.00000 0.00000 0.00000 0.00000 1.89245 D1 2.95820 0.00000 0.00000 -0.00000 -0.00000 2.95820 D2 -0.18088 0.00000 0.00000 0.00008 0.00008 -0.18080 D3 -1.23341 -0.00000 0.00000 -0.00004 -0.00004 -1.23346 D4 1.91068 -0.00000 0.00000 0.00004 0.00004 1.91072 D5 0.82330 0.00000 0.00000 -0.00001 -0.00001 0.82328 D6 -2.31579 0.00000 0.00000 0.00007 0.00007 -2.31572 D7 2.99805 0.00000 0.00000 0.00008 0.00008 2.99813 D8 -1.14905 0.00000 0.00000 0.00010 0.00010 -1.14894 D9 0.82200 -0.00000 0.00000 0.00006 0.00006 0.82206 D10 -0.14606 -0.00000 0.00000 -0.00001 -0.00001 -0.14607 D11 1.99003 0.00000 0.00000 0.00002 0.00002 1.99005 D12 -2.32211 -0.00000 0.00000 -0.00003 -0.00003 -2.32214 D13 2.96673 0.00000 0.00000 -0.00014 -0.00014 2.96658 D14 -1.16917 -0.00000 0.00000 -0.00016 -0.00016 -1.16933 D15 0.86364 -0.00000 0.00000 -0.00019 -0.00019 0.86344 D16 0.85438 -0.00000 0.00000 -0.00019 -0.00019 0.85418 D17 3.00167 -0.00000 0.00000 -0.00021 -0.00021 3.00146 D18 -1.24871 -0.00000 0.00000 -0.00024 -0.00024 -1.24896 D19 -1.16394 0.00000 0.00000 -0.00010 -0.00010 -1.16404 D20 0.98336 0.00000 0.00000 -0.00012 -0.00012 0.98324 D21 3.01616 0.00000 0.00000 -0.00015 -0.00015 3.01601 D22 2.93349 0.00000 0.00000 0.00013 0.00013 2.93363 D23 -0.22454 -0.00000 0.00000 0.00000 0.00000 -0.22454 D24 0.75981 0.00000 0.00000 0.00015 0.00015 0.75996 D25 -2.39823 0.00000 0.00000 0.00003 0.00003 -2.39820 D26 -1.22319 0.00000 0.00000 0.00017 0.00017 -1.22302 D27 1.90196 0.00000 0.00000 0.00004 0.00004 1.90200 D28 3.10652 -0.00000 0.00000 -0.00005 -0.00005 3.10647 D29 -0.01900 0.00000 0.00000 0.00008 0.00008 -0.01892 D30 -3.13452 -0.00000 0.00000 -0.00024 -0.00024 -3.13476 D31 -1.01303 -0.00000 0.00000 -0.00024 -0.00024 -1.01328 D32 1.02703 -0.00000 0.00000 -0.00025 -0.00025 1.02678 D33 3.14149 -0.00000 0.00000 -0.00013 -0.00013 3.14136 D34 -1.05397 -0.00000 0.00000 -0.00013 -0.00013 -1.05410 D35 1.05367 -0.00000 0.00000 -0.00013 -0.00013 1.05354 D36 1.05945 -0.00000 0.00000 -0.00012 -0.00012 1.05933 D37 -3.13601 -0.00000 0.00000 -0.00012 -0.00012 -3.13613 D38 -1.02837 -0.00000 0.00000 -0.00012 -0.00012 -1.02849 D39 -1.05973 -0.00000 0.00000 -0.00013 -0.00013 -1.05986 D40 1.02799 -0.00000 0.00000 -0.00014 -0.00014 1.02786 D41 3.13563 -0.00000 0.00000 -0.00013 -0.00013 3.13550 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-5.508665D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5187 -DE/DX = 0.0 ! ! R6 R(2,19) 1.2115 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5213 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0955 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0949 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5115 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0917 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0937 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R14 R(5,14) 1.2078 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4491 -DE/DX = 0.0 ! ! R16 R(7,8) 1.5128 -DE/DX = 0.0 ! ! R17 R(7,12) 1.0912 -DE/DX = 0.0 ! ! R18 R(7,13) 1.0912 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0923 -DE/DX = 0.0 ! ! R20 R(8,10) 1.0914 -DE/DX = 0.0 ! ! R21 R(8,11) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.0018 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3626 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.093 -DE/DX = 0.0 ! ! A4 A(20,1,21) 109.1285 -DE/DX = 0.0 ! ! A5 A(20,1,22) 110.2218 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.9635 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2243 -DE/DX = 0.0 ! ! A8 A(1,2,19) 121.6482 -DE/DX = 0.0 ! ! A9 A(3,2,19) 122.1273 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.643 -DE/DX = 0.0 ! ! A11 A(2,3,17) 107.7446 -DE/DX = 0.0 ! ! A12 A(2,3,18) 108.8439 -DE/DX = 0.0 ! ! A13 A(4,3,17) 110.1898 -DE/DX = 0.0 ! ! A14 A(4,3,18) 111.3305 -DE/DX = 0.0 ! ! A15 A(17,3,18) 104.6419 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.722 -DE/DX = 0.0 ! ! A17 A(3,4,15) 111.6743 -DE/DX = 0.0 ! ! A18 A(3,4,16) 110.1815 -DE/DX = 0.0 ! ! A19 A(5,4,15) 108.9402 -DE/DX = 0.0 ! ! A20 A(5,4,16) 107.8259 -DE/DX = 0.0 ! ! A21 A(15,4,16) 105.152 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.9953 -DE/DX = 0.0 ! ! A23 A(4,5,14) 125.4522 -DE/DX = 0.0 ! ! A24 A(6,5,14) 123.5455 -DE/DX = 0.0 ! ! A25 A(5,6,7) 116.3111 -DE/DX = 0.0 ! ! A26 A(6,7,8) 107.6512 -DE/DX = 0.0 ! ! A27 A(6,7,12) 108.5296 -DE/DX = 0.0 ! ! A28 A(6,7,13) 108.5202 -DE/DX = 0.0 ! ! A29 A(8,7,12) 112.1125 -DE/DX = 0.0 ! ! A30 A(8,7,13) 112.1245 -DE/DX = 0.0 ! ! A31 A(12,7,13) 107.7964 -DE/DX = 0.0 ! ! A32 A(7,8,9) 109.6152 -DE/DX = 0.0 ! ! A33 A(7,8,10) 111.0729 -DE/DX = 0.0 ! ! A34 A(7,8,11) 111.061 -DE/DX = 0.0 ! ! A35 A(9,8,10) 108.2821 -DE/DX = 0.0 ! ! A36 A(9,8,11) 108.2926 -DE/DX = 0.0 ! ! A37 A(10,8,11) 108.4292 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 169.4926 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) -10.3639 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -70.6694 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 109.474 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 47.1713 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -132.6852 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 171.7755 -DE/DX = 0.0 ! ! D8 D(1,2,3,17) -65.8354 -DE/DX = 0.0 ! ! D9 D(1,2,3,18) 47.097 -DE/DX = 0.0 ! ! D10 D(19,2,3,4) -8.3687 -DE/DX = 0.0 ! ! D11 D(19,2,3,17) 114.0204 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -133.0472 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 169.9808 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -66.9883 -DE/DX = 0.0 ! ! D15 D(2,3,4,16) 49.4826 -DE/DX = 0.0 ! ! D16 D(17,3,4,5) 48.9522 -DE/DX = 0.0 ! ! D17 D(17,3,4,15) 171.9831 -DE/DX = 0.0 ! ! D18 D(17,3,4,16) -71.546 -DE/DX = 0.0 ! ! D19 D(18,3,4,5) -66.6887 -DE/DX = 0.0 ! ! D20 D(18,3,4,15) 56.3422 -DE/DX = 0.0 ! ! D21 D(18,3,4,16) 172.8131 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 168.0769 -DE/DX = 0.0 ! ! D23 D(3,4,5,14) -12.8652 -DE/DX = 0.0 ! ! D24 D(15,4,5,6) 43.5337 -DE/DX = 0.0 ! ! D25 D(15,4,5,14) -137.4084 -DE/DX = 0.0 ! ! D26 D(16,4,5,6) -70.0836 -DE/DX = 0.0 ! ! D27 D(16,4,5,14) 108.9743 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 177.9907 -DE/DX = 0.0 ! ! D29 D(14,5,6,7) -1.0885 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.5945 -DE/DX = 0.0 ! ! D31 D(5,6,7,12) -58.0425 -DE/DX = 0.0 ! ! D32 D(5,6,7,13) 58.8443 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 179.9943 -DE/DX = 0.0 ! ! D34 D(6,7,8,10) -60.3879 -DE/DX = 0.0 ! ! D35 D(6,7,8,11) 60.3709 -DE/DX = 0.0 ! ! D36 D(12,7,8,9) 60.7022 -DE/DX = 0.0 ! ! D37 D(12,7,8,10) -179.68 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) -58.9212 -DE/DX = 0.0 ! ! D39 D(13,7,8,9) -60.7181 -DE/DX = 0.0 ! ! D40 D(13,7,8,10) 58.8998 -DE/DX = 0.0 ! ! D41 D(13,7,8,11) 179.6586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.514223 3 6 0 1.362414 0.000000 2.185332 4 6 0 1.300234 0.199356 3.692212 5 6 0 2.630076 -0.042965 4.368558 6 8 0 2.608084 0.387644 5.644488 7 6 0 3.814688 0.169786 6.416784 8 6 0 3.573301 0.713060 7.807838 9 1 0 4.466100 0.564739 8.419471 10 1 0 3.351691 1.781369 7.778923 11 1 0 2.738909 0.200525 8.289735 12 1 0 4.032551 -0.899448 6.425467 13 1 0 4.642460 0.674754 5.916291 14 8 0 3.590662 -0.567250 3.857563 15 1 0 0.947326 1.199087 3.952423 16 1 0 0.570475 -0.485277 4.133585 17 1 0 1.850662 -0.951946 1.949717 18 1 0 1.991380 0.759048 1.708788 19 8 0 -1.031300 -0.002581 2.149883 20 1 0 -1.005531 -0.186498 -0.372262 21 1 0 0.341812 0.974395 -0.362882 22 1 0 0.693157 -0.747791 -0.393301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514223 0.000000 3 C 2.575238 1.518736 0.000000 4 C 3.919539 2.544403 1.521281 0.000000 5 C 5.099357 3.881543 2.524933 1.511504 0.000000 6 O 6.229977 4.900148 3.696988 2.357393 1.346812 7 C 7.466980 6.214159 4.893634 3.707647 2.375668 8 C 8.616221 7.272312 6.083506 4.729599 3.645531 9 H 9.547380 8.243023 6.986865 5.701157 4.488896 10 H 8.655562 7.324860 6.198286 4.838641 3.934401 11 H 8.732786 7.310909 6.260885 4.817365 3.930237 12 H 7.639182 6.418005 5.090912 4.017911 2.632750 13 H 7.550512 6.433190 5.013387 4.042648 2.638235 14 O 5.300511 4.325028 2.843100 2.420968 1.207774 15 H 4.237556 2.877508 2.175481 1.091657 2.132489 16 H 4.200888 2.724333 2.158321 1.093654 2.119625 17 H 2.851763 2.126219 1.095492 2.159805 2.698986 18 H 2.731612 2.140001 1.094918 2.173686 2.850532 19 O 2.384446 1.211466 2.393978 2.802786 4.281334 20 H 1.088326 2.145857 3.490449 4.688858 5.976087 21 H 1.094515 2.142383 2.912811 4.238283 5.353288 22 H 1.092860 2.162940 2.767029 4.237576 5.188809 6 7 8 9 10 6 O 0.000000 7 C 1.449068 0.000000 8 C 2.391155 1.512761 0.000000 9 H 3.344267 2.142681 1.092330 0.000000 10 H 2.655416 2.160321 1.091436 1.769858 0.000000 11 H 2.655083 2.160137 1.091387 1.769936 1.770734 12 H 2.072593 1.091239 2.173026 2.511546 3.079317 13 H 2.072437 1.091188 2.173136 2.511796 2.521920 14 O 2.251751 2.672643 4.152610 4.781087 4.577137 15 H 2.505921 3.918457 4.690010 5.721773 4.556548 16 H 2.682661 4.020824 4.894192 5.886192 5.114816 17 H 4.002439 5.007032 6.329085 7.141328 6.610881 18 H 4.001000 5.083002 6.301032 7.155087 6.304136 19 O 5.060598 6.459083 7.329867 8.357691 7.353855 20 H 7.041955 8.333822 9.417481 10.382566 9.449852 21 H 6.447383 7.659773 8.790420 9.711194 8.717773 22 H 6.435142 7.547395 8.814080 9.675887 8.958220 11 12 13 14 15 11 H 0.000000 12 H 2.521695 0.000000 13 H 3.079227 1.763339 0.000000 14 O 4.578113 2.626738 2.624350 0.000000 15 H 4.797830 4.476428 4.217312 3.180593 0.000000 16 H 4.737723 4.172558 4.593994 3.033882 1.735487 17 H 6.504845 4.979531 5.116053 2.610645 3.074702 18 H 6.646775 5.400375 4.973773 2.988980 2.513480 19 O 7.207878 6.687868 6.843695 4.959592 2.933959 20 H 9.444618 8.491154 8.496320 6.257905 4.943318 21 H 9.011810 7.950756 7.616651 5.544713 4.363369 22 H 8.971038 7.594087 7.578363 5.147619 4.768674 16 17 18 19 20 16 H 0.000000 17 H 2.574090 0.000000 18 H 3.073590 1.733594 0.000000 19 O 2.594947 3.040899 3.148211 0.000000 20 H 4.782857 3.759699 3.769124 2.528973 0.000000 21 H 4.732984 3.366828 2.656927 3.025542 1.778508 22 H 4.536151 2.621304 2.893912 3.161783 1.789143 21 22 21 H 0.000000 22 H 1.757923 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.182363 0.469234 0.265221 2 6 0 -2.910246 -0.301568 -0.018425 3 6 0 -1.611253 0.473124 0.119521 4 6 0 -0.367900 -0.397451 0.017206 5 6 0 0.904595 0.411778 -0.085498 6 8 0 1.988323 -0.369278 0.085934 7 6 0 3.276270 0.283682 -0.035035 8 6 0 4.344519 -0.765448 0.180875 9 1 0 5.331978 -0.306159 0.096241 10 1 0 4.259370 -1.213982 1.172237 11 1 0 4.270936 -1.559288 -0.564464 12 1 0 3.342349 0.739689 -1.024223 13 1 0 3.330242 1.083559 0.705219 14 8 0 0.964832 1.597201 -0.308793 15 1 0 -0.284772 -1.082662 0.862955 16 1 0 -0.428527 -1.039554 -0.866031 17 1 0 -1.598059 1.244109 -0.658625 18 1 0 -1.630474 1.030924 1.061506 19 8 0 -2.932873 -1.469475 -0.339564 20 1 0 -5.047962 -0.115993 -0.039246 21 1 0 -4.249210 0.677112 1.337733 22 1 0 -4.179847 1.434554 -0.247121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1449314 0.4622097 0.4250677 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 O,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 H,8,B10,7,A9,6,D8,0 H,7,B11,8,A10,9,D9,0 H,7,B12,8,A11,9,D10,0 O,5,B13,4,A12,3,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 H,3,B16,4,A15,5,D14,0 H,3,B17,4,A16,5,D15,0 O,2,B18,1,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.51422338 B2=1.51873619 B3=1.521281 B4=1.51150363 B5=1.34681245 B6=1.44906788 B7=1.51276132 B8=1.09232988 B9=1.09143562 B10=1.09138748 B11=1.09123862 B12=1.09118842 B13=1.20777351 B14=1.09165734 B15=1.09365419 B16=1.09549219 B17=1.09491827 B18=1.21146564 B19=1.08832551 B20=1.09451532 B21=1.09286017 A1=116.2243132 A2=113.6430142 A3=112.7219702 A4=110.9953164 A5=116.3111401 A6=107.6511907 A7=109.6152084 A8=111.072887 A9=111.0610357 A10=112.1124579 A11=112.1245367 A12=125.452157 A13=111.6742798 A14=110.1814603 A15=110.1898252 A16=111.330451 A17=121.6482493 A18=110.0018494 A19=109.3626035 A20=111.0929887 D1=171.7755072 D2=169.9808343 D3=168.0768761 D4=177.9906837 D5=-179.5945432 D6=179.9942776 D7=-60.38790195 D8=60.37090197 D9=60.70221239 D10=-60.71805396 D11=-12.86521658 D12=-66.98825435 D13=49.48264504 D14=48.95216785 D15=-66.68866475 D16=-179.8565874 D17=169.4926457 D18=-70.66942844 D19=47.17134763 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H12O3\ESSELMAN\03-Apr -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ temperature=358\\C7H12O3 ethy l levulinate C1\\0,1\C,0.,0.,0.\C,0.,0.,1.514223378\C,1.3624140966,0., 2.1853324884\C,1.3002337514,0.1993555328,3.692212327\C,2.6300760035,-0 .0429645493,4.368558225\O,2.6080839174,0.3876442544,5.6444877646\C,3.8 146883618,0.1697859946,6.4167838405\C,3.5733006249,0.7130596068,7.8078 383162\H,4.4661001179,0.564738911,8.4194710589\H,3.3516911951,1.781368 96,7.7789228638\H,2.7389087154,0.2005246775,8.2897353144\H,4.032551064 6,-0.8994483863,6.4254670598\H,4.6424602172,0.6747540171,5.9162908552\ O,3.5906621959,-0.5672495059,3.8575628307\H,0.9473256909,1.1990865,3.9 524230956\H,0.5704746393,-0.4852769308,4.1335846438\H,1.8506624152,-0. 9519464664,1.9497170095\H,1.9913798061,0.7590476898,1.7087878759\O,-1. 0312997566,-0.0025813714,2.1498829944\H,-1.0055306474,-0.1864975932,-0 .3722622586\H,0.3418120029,0.9743948439,-0.3628815477\H,0.6931567846,- 0.7477907698,-0.3933014038\\Version=ES64L-G16RevC.01\State=1-A\HF=-499 .8271019\RMSD=2.988e-09\RMSF=9.601e-06\Dipole=0.5907648,0.3180107,-0.0 003797\Quadrupole=-9.5982873,0.2269442,9.3713431,1.802662,3.3313704,-0 .5638494\PG=C01 [X(C7H12O3)]\\@ The archive entry for this job was punched. MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 9 minutes 45.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.2 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 14:22:56 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-1704971/373237/Gau-2419074.chk" --------------------------- C7H12O3 ethyl levulinate C1 --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.514223378 C,0,1.3624140966,0.,2.1853324884 C,0,1.3002337514,0.1993555328,3.692212327 C,0,2.6300760035,-0.0429645493,4.368558225 O,0,2.6080839174,0.3876442544,5.6444877646 C,0,3.8146883618,0.1697859946,6.4167838405 C,0,3.5733006249,0.7130596068,7.8078383162 H,0,4.4661001179,0.564738911,8.4194710589 H,0,3.3516911951,1.78136896,7.7789228638 H,0,2.7389087154,0.2005246775,8.2897353144 H,0,4.0325510646,-0.8994483863,6.4254670598 H,0,4.6424602172,0.6747540171,5.9162908552 O,0,3.5906621959,-0.5672495059,3.8575628307 H,0,0.9473256909,1.1990865,3.9524230956 H,0,0.5704746393,-0.4852769308,4.1335846438 H,0,1.8506624152,-0.9519464664,1.9497170095 H,0,1.9913798061,0.7590476898,1.7087878759 O,0,-1.0312997566,-0.0025813714,2.1498829944 H,0,-1.0055306474,-0.1864975932,-0.3722622586 H,0,0.3418120029,0.9743948439,-0.3628815477 H,0,0.6931567846,-0.7477907698,-0.3933014038 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5187 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.2115 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5213 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.0955 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5115 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0937 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.2078 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.4491 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.5128 calculate D2E/DX2 analytically ! ! R17 R(7,12) 1.0912 calculate D2E/DX2 analytically ! ! R18 R(7,13) 1.0912 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.0923 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.0914 calculate D2E/DX2 analytically ! ! R21 R(8,11) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 110.0018 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 109.3626 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.093 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 109.1285 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 110.2218 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.9635 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.2243 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 121.6482 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 122.1273 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.643 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 107.7446 calculate D2E/DX2 analytically ! ! A12 A(2,3,18) 108.8439 calculate D2E/DX2 analytically ! ! A13 A(4,3,17) 110.1898 calculate D2E/DX2 analytically ! ! A14 A(4,3,18) 111.3305 calculate D2E/DX2 analytically ! ! A15 A(17,3,18) 104.6419 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.722 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 111.6743 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 110.1815 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 108.9402 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 107.8259 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 105.152 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 110.9953 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 125.4522 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 123.5455 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 116.3111 calculate D2E/DX2 analytically ! ! A26 A(6,7,8) 107.6512 calculate D2E/DX2 analytically ! ! A27 A(6,7,12) 108.5296 calculate D2E/DX2 analytically ! ! A28 A(6,7,13) 108.5202 calculate D2E/DX2 analytically ! ! A29 A(8,7,12) 112.1125 calculate D2E/DX2 analytically ! ! A30 A(8,7,13) 112.1245 calculate D2E/DX2 analytically ! ! A31 A(12,7,13) 107.7964 calculate D2E/DX2 analytically ! ! A32 A(7,8,9) 109.6152 calculate D2E/DX2 analytically ! ! A33 A(7,8,10) 111.0729 calculate D2E/DX2 analytically ! ! A34 A(7,8,11) 111.061 calculate D2E/DX2 analytically ! ! A35 A(9,8,10) 108.2821 calculate D2E/DX2 analytically ! ! A36 A(9,8,11) 108.2926 calculate D2E/DX2 analytically ! ! A37 A(10,8,11) 108.4292 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 169.4926 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,19) -10.3639 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -70.6694 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,19) 109.474 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 47.1713 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,19) -132.6852 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 171.7755 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,17) -65.8354 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,18) 47.097 calculate D2E/DX2 analytically ! ! D10 D(19,2,3,4) -8.3687 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,17) 114.0204 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,18) -133.0472 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 169.9808 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -66.9883 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,16) 49.4826 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,5) 48.9522 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,15) 171.9831 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,16) -71.546 calculate D2E/DX2 analytically ! ! D19 D(18,3,4,5) -66.6887 calculate D2E/DX2 analytically ! ! D20 D(18,3,4,15) 56.3422 calculate D2E/DX2 analytically ! ! D21 D(18,3,4,16) 172.8131 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 168.0769 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,14) -12.8652 calculate D2E/DX2 analytically ! ! D24 D(15,4,5,6) 43.5337 calculate D2E/DX2 analytically ! ! D25 D(15,4,5,14) -137.4084 calculate D2E/DX2 analytically ! ! D26 D(16,4,5,6) -70.0836 calculate D2E/DX2 analytically ! ! D27 D(16,4,5,14) 108.9743 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) 177.9907 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,7) -1.0885 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) -179.5945 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,12) -58.0425 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,13) 58.8443 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 179.9943 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,10) -60.3879 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,11) 60.3709 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,9) 60.7022 calculate D2E/DX2 analytically ! ! D37 D(12,7,8,10) -179.68 calculate D2E/DX2 analytically ! ! D38 D(12,7,8,11) -58.9212 calculate D2E/DX2 analytically ! ! D39 D(13,7,8,9) -60.7181 calculate D2E/DX2 analytically ! ! D40 D(13,7,8,10) 58.8998 calculate D2E/DX2 analytically ! ! D41 D(13,7,8,11) 179.6586 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 0.000000 -0.000000 -0.000000 2 6 0 0.000000 -0.000000 1.514223 3 6 0 1.362414 -0.000000 2.185332 4 6 0 1.300234 0.199356 3.692212 5 6 0 2.630076 -0.042965 4.368558 6 8 0 2.608084 0.387644 5.644488 7 6 0 3.814688 0.169786 6.416784 8 6 0 3.573301 0.713060 7.807838 9 1 0 4.466100 0.564739 8.419471 10 1 0 3.351691 1.781369 7.778923 11 1 0 2.738909 0.200525 8.289735 12 1 0 4.032551 -0.899448 6.425467 13 1 0 4.642460 0.674754 5.916291 14 8 0 3.590662 -0.567250 3.857563 15 1 0 0.947326 1.199087 3.952423 16 1 0 0.570475 -0.485277 4.133585 17 1 0 1.850662 -0.951946 1.949717 18 1 0 1.991380 0.759048 1.708788 19 8 0 -1.031300 -0.002581 2.149883 20 1 0 -1.005531 -0.186498 -0.372262 21 1 0 0.341812 0.974395 -0.362882 22 1 0 0.693157 -0.747791 -0.393301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514223 0.000000 3 C 2.575238 1.518736 0.000000 4 C 3.919539 2.544403 1.521281 0.000000 5 C 5.099357 3.881543 2.524933 1.511504 0.000000 6 O 6.229977 4.900148 3.696988 2.357393 1.346812 7 C 7.466980 6.214159 4.893634 3.707647 2.375668 8 C 8.616221 7.272312 6.083506 4.729599 3.645531 9 H 9.547380 8.243023 6.986865 5.701157 4.488896 10 H 8.655562 7.324860 6.198286 4.838641 3.934401 11 H 8.732786 7.310909 6.260885 4.817365 3.930237 12 H 7.639182 6.418005 5.090912 4.017911 2.632750 13 H 7.550512 6.433190 5.013387 4.042648 2.638235 14 O 5.300511 4.325028 2.843100 2.420968 1.207774 15 H 4.237556 2.877508 2.175481 1.091657 2.132489 16 H 4.200888 2.724333 2.158321 1.093654 2.119625 17 H 2.851763 2.126219 1.095492 2.159805 2.698986 18 H 2.731612 2.140001 1.094918 2.173686 2.850532 19 O 2.384446 1.211466 2.393978 2.802786 4.281334 20 H 1.088326 2.145857 3.490449 4.688858 5.976087 21 H 1.094515 2.142383 2.912811 4.238283 5.353288 22 H 1.092860 2.162940 2.767029 4.237576 5.188809 6 7 8 9 10 6 O 0.000000 7 C 1.449068 0.000000 8 C 2.391155 1.512761 0.000000 9 H 3.344267 2.142681 1.092330 0.000000 10 H 2.655416 2.160321 1.091436 1.769858 0.000000 11 H 2.655083 2.160137 1.091387 1.769936 1.770734 12 H 2.072593 1.091239 2.173026 2.511546 3.079317 13 H 2.072437 1.091188 2.173136 2.511796 2.521920 14 O 2.251751 2.672643 4.152610 4.781087 4.577137 15 H 2.505921 3.918457 4.690010 5.721773 4.556548 16 H 2.682661 4.020824 4.894192 5.886192 5.114816 17 H 4.002439 5.007032 6.329085 7.141328 6.610881 18 H 4.001000 5.083002 6.301032 7.155087 6.304136 19 O 5.060598 6.459083 7.329867 8.357691 7.353855 20 H 7.041955 8.333822 9.417481 10.382566 9.449852 21 H 6.447383 7.659773 8.790420 9.711194 8.717773 22 H 6.435142 7.547395 8.814080 9.675887 8.958220 11 12 13 14 15 11 H 0.000000 12 H 2.521695 0.000000 13 H 3.079227 1.763339 0.000000 14 O 4.578113 2.626738 2.624350 0.000000 15 H 4.797830 4.476428 4.217312 3.180593 0.000000 16 H 4.737723 4.172558 4.593994 3.033882 1.735487 17 H 6.504845 4.979531 5.116053 2.610645 3.074702 18 H 6.646775 5.400375 4.973773 2.988980 2.513480 19 O 7.207878 6.687868 6.843695 4.959592 2.933959 20 H 9.444618 8.491154 8.496320 6.257905 4.943318 21 H 9.011810 7.950756 7.616651 5.544713 4.363369 22 H 8.971038 7.594087 7.578363 5.147619 4.768674 16 17 18 19 20 16 H 0.000000 17 H 2.574090 0.000000 18 H 3.073590 1.733594 0.000000 19 O 2.594947 3.040899 3.148211 0.000000 20 H 4.782857 3.759699 3.769124 2.528973 0.000000 21 H 4.732984 3.366828 2.656927 3.025542 1.778508 22 H 4.536151 2.621304 2.893912 3.161783 1.789143 21 22 21 H 0.000000 22 H 1.757923 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 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 -4.182363 0.469234 0.265221 2 6 0 -2.910246 -0.301568 -0.018425 3 6 0 -1.611253 0.473124 0.119521 4 6 0 -0.367900 -0.397451 0.017206 5 6 0 0.904595 0.411778 -0.085498 6 8 0 1.988323 -0.369278 0.085934 7 6 0 3.276270 0.283682 -0.035035 8 6 0 4.344519 -0.765448 0.180875 9 1 0 5.331978 -0.306159 0.096241 10 1 0 4.259370 -1.213982 1.172237 11 1 0 4.270936 -1.559288 -0.564464 12 1 0 3.342349 0.739689 -1.024223 13 1 0 3.330242 1.083559 0.705219 14 8 0 0.964832 1.597201 -0.308793 15 1 0 -0.284772 -1.082662 0.862955 16 1 0 -0.428527 -1.039554 -0.866031 17 1 0 -1.598059 1.244109 -0.658625 18 1 0 -1.630474 1.030924 1.061506 19 8 0 -2.932873 -1.469475 -0.339564 20 1 0 -5.047962 -0.115993 -0.039246 21 1 0 -4.249210 0.677112 1.337733 22 1 0 -4.179847 1.434554 -0.247121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1449314 0.4622097 0.4250677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1178609775 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 342 RedAO= T EigKep= 5.78D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Initial guess from the checkpoint file: "/scratch/webmo-1704971/373237/Gau-2419074.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) = -499.827101850 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 342 NBasis= 342 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 342 NOA= 39 NOB= 39 NVA= 303 NVB= 303 **** Warning!!: The largest alpha MO coefficient is 0.10637415D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=1744044761. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.71D-14 1.45D-09 XBig12= 7.51D+01 2.81D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.71D-14 1.45D-09 XBig12= 3.02D+01 1.29D+00. 66 vectors produced by pass 2 Test12= 1.71D-14 1.45D-09 XBig12= 4.55D-01 5.86D-02. 66 vectors produced by pass 3 Test12= 1.71D-14 1.45D-09 XBig12= 1.69D-03 4.72D-03. 66 vectors produced by pass 4 Test12= 1.71D-14 1.45D-09 XBig12= 4.22D-06 1.74D-04. 48 vectors produced by pass 5 Test12= 1.71D-14 1.45D-09 XBig12= 6.11D-09 6.44D-06. 16 vectors produced by pass 6 Test12= 1.71D-14 1.45D-09 XBig12= 5.28D-12 1.59D-07. 2 vectors produced by pass 7 Test12= 1.71D-14 1.45D-09 XBig12= 4.17D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 396 with 69 vectors. Isotropic polarizability for W= 0.000000 94.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17205 -19.12050 -19.11606 -10.30492 -10.26918 Alpha occ. eigenvalues -- -10.23316 -10.18941 -10.18828 -10.18022 -10.17357 Alpha occ. eigenvalues -- -1.11269 -1.05518 -1.02660 -0.81450 -0.78422 Alpha occ. eigenvalues -- -0.75484 -0.69136 -0.63672 -0.57516 -0.53875 Alpha occ. eigenvalues -- -0.51296 -0.50868 -0.48611 -0.48092 -0.46338 Alpha occ. eigenvalues -- -0.44914 -0.44839 -0.41837 -0.41302 -0.40729 Alpha occ. eigenvalues -- -0.39156 -0.38064 -0.38016 -0.36377 -0.36102 Alpha occ. eigenvalues -- -0.35628 -0.31339 -0.28674 -0.26181 Alpha virt. eigenvalues -- -0.02881 -0.00423 -0.00026 0.00576 0.02266 Alpha virt. eigenvalues -- 0.02878 0.03101 0.03951 0.04402 0.04701 Alpha virt. eigenvalues -- 0.06189 0.06438 0.06925 0.07475 0.07487 Alpha virt. eigenvalues -- 0.08051 0.08904 0.09401 0.10228 0.11596 Alpha virt. eigenvalues -- 0.11656 0.11821 0.12681 0.14103 0.14641 Alpha virt. eigenvalues -- 0.15095 0.16124 0.16689 0.16913 0.18000 Alpha virt. eigenvalues -- 0.18550 0.18960 0.19236 0.19931 0.20313 Alpha virt. eigenvalues -- 0.20389 0.21754 0.22375 0.23118 0.23534 Alpha virt. eigenvalues -- 0.23852 0.24414 0.24959 0.25585 0.26731 Alpha virt. eigenvalues -- 0.27272 0.27540 0.28397 0.28934 0.29466 Alpha virt. eigenvalues -- 0.29877 0.30757 0.31425 0.32205 0.33573 Alpha virt. eigenvalues -- 0.34185 0.35853 0.37412 0.38397 0.39271 Alpha virt. eigenvalues -- 0.39595 0.40620 0.41147 0.42410 0.43540 Alpha virt. eigenvalues -- 0.44271 0.46517 0.47596 0.48352 0.48730 Alpha virt. eigenvalues -- 0.50687 0.51938 0.52275 0.53603 0.54815 Alpha virt. eigenvalues -- 0.55906 0.57511 0.58384 0.58992 0.59282 Alpha virt. eigenvalues -- 0.60176 0.60686 0.60974 0.62310 0.62945 Alpha virt. eigenvalues -- 0.63770 0.65013 0.65674 0.66199 0.67968 Alpha virt. eigenvalues -- 0.68836 0.69527 0.70412 0.72113 0.72339 Alpha virt. eigenvalues -- 0.73433 0.75260 0.76728 0.77514 0.78961 Alpha virt. eigenvalues -- 0.80641 0.83667 0.83849 0.86221 0.89513 Alpha virt. eigenvalues -- 0.90554 0.91053 0.91864 0.92485 0.94824 Alpha virt. eigenvalues -- 0.96060 0.98085 0.99288 1.01912 1.03952 Alpha virt. eigenvalues -- 1.05729 1.07542 1.08164 1.09677 1.10469 Alpha virt. eigenvalues -- 1.11182 1.11724 1.13225 1.13828 1.16781 Alpha virt. eigenvalues -- 1.17695 1.19176 1.19324 1.21227 1.22242 Alpha virt. eigenvalues -- 1.24149 1.24816 1.25512 1.27015 1.28248 Alpha virt. eigenvalues -- 1.29606 1.29854 1.31764 1.33771 1.37248 Alpha virt. eigenvalues -- 1.38774 1.42372 1.44449 1.44862 1.45028 Alpha virt. eigenvalues -- 1.49838 1.53558 1.55493 1.57423 1.58032 Alpha virt. eigenvalues -- 1.60251 1.63267 1.66977 1.68756 1.70163 Alpha virt. eigenvalues -- 1.70920 1.71646 1.74821 1.76500 1.76733 Alpha virt. eigenvalues -- 1.78634 1.81455 1.82031 1.87839 1.89724 Alpha virt. eigenvalues -- 1.92727 1.93883 1.95298 2.00054 2.03202 Alpha virt. eigenvalues -- 2.05318 2.08745 2.10171 2.12648 2.13309 Alpha virt. eigenvalues -- 2.18609 2.18849 2.20999 2.21021 2.23160 Alpha virt. eigenvalues -- 2.25862 2.26696 2.29029 2.29447 2.30805 Alpha virt. eigenvalues -- 2.32109 2.34764 2.35450 2.37497 2.38785 Alpha virt. eigenvalues -- 2.40675 2.43699 2.44603 2.46413 2.48304 Alpha virt. eigenvalues -- 2.49979 2.52856 2.53635 2.58066 2.59041 Alpha virt. eigenvalues -- 2.64148 2.65684 2.66808 2.67441 2.68331 Alpha virt. eigenvalues -- 2.70741 2.74959 2.79344 2.80332 2.81955 Alpha virt. eigenvalues -- 2.86838 2.88443 2.89095 2.91151 2.93597 Alpha virt. eigenvalues -- 2.97593 3.06816 3.15214 3.17967 3.18745 Alpha virt. eigenvalues -- 3.19346 3.23443 3.24864 3.26367 3.27843 Alpha virt. eigenvalues -- 3.30282 3.31423 3.34234 3.35048 3.36035 Alpha virt. eigenvalues -- 3.36807 3.38319 3.41705 3.42615 3.44884 Alpha virt. eigenvalues -- 3.46098 3.46572 3.48411 3.51893 3.53792 Alpha virt. eigenvalues -- 3.54455 3.55542 3.56268 3.57721 3.59612 Alpha virt. eigenvalues -- 3.61307 3.63440 3.65688 3.67300 3.71140 Alpha virt. eigenvalues -- 3.74410 3.77729 3.80377 3.87411 3.95256 Alpha virt. eigenvalues -- 3.97384 4.08308 4.18357 4.19944 4.21546 Alpha virt. eigenvalues -- 4.22476 4.22687 4.23296 4.24565 4.26757 Alpha virt. eigenvalues -- 4.36235 4.49050 4.49985 4.60944 5.01287 Alpha virt. eigenvalues -- 5.07270 5.08555 5.28890 5.33377 5.41473 Alpha virt. eigenvalues -- 5.78220 5.98957 6.09592 6.78200 6.82101 Alpha virt. eigenvalues -- 6.86411 6.89611 6.94403 7.01077 7.03256 Alpha virt. eigenvalues -- 7.06216 7.13172 7.22013 7.22198 7.24771 Alpha virt. eigenvalues -- 7.26036 7.44673 7.50462 23.89799 23.91870 Alpha virt. eigenvalues -- 23.96554 23.98050 24.01667 24.11010 24.17136 Alpha virt. eigenvalues -- 49.99515 50.00301 50.01650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.755258 -0.168070 0.044554 -0.218409 -0.015944 0.000289 2 C -0.168070 5.439985 -0.168715 0.365402 -0.109313 0.003442 3 C 0.044554 -0.168715 6.095172 -0.810020 0.359420 0.005236 4 C -0.218409 0.365402 -0.810020 7.633129 -1.339695 -0.077970 5 C -0.015944 -0.109313 0.359420 -1.339695 6.238456 0.171891 6 O 0.000289 0.003442 0.005236 -0.077970 0.171891 8.369313 7 C -0.001010 -0.003783 -0.040762 -0.063388 -0.147296 0.118770 8 C 0.000253 0.001896 0.006140 -0.059480 0.103408 -0.046451 9 H 0.000000 0.000001 0.000082 0.001084 0.005680 0.011270 10 H -0.000004 -0.000033 -0.000772 0.000179 -0.007075 -0.001563 11 H 0.000000 0.000042 -0.000332 0.000694 -0.004173 -0.001406 12 H -0.000012 -0.000192 -0.004698 0.008774 -0.022321 -0.037507 13 H -0.000006 0.000393 -0.000796 -0.000624 -0.005955 -0.037786 14 O 0.001961 0.013806 -0.046305 0.142501 0.274866 -0.066305 15 H -0.002436 0.012821 -0.091727 0.491737 -0.063450 0.002212 16 H 0.004759 -0.001341 -0.073531 0.445139 -0.032646 0.004355 17 H -0.029573 -0.011936 0.397844 -0.076112 0.056932 -0.000158 18 H 0.033960 -0.095664 0.471084 -0.081303 0.006661 0.000692 19 O -0.049939 0.354416 0.030781 -0.141701 0.047316 -0.000763 20 H 0.446528 -0.075607 0.009498 -0.001761 0.000742 -0.000000 21 H 0.375908 -0.022939 0.008151 -0.001999 0.002361 0.000005 22 H 0.371143 -0.008099 -0.010973 0.011270 -0.002105 0.000001 7 8 9 10 11 12 1 C -0.001010 0.000253 0.000000 -0.000004 0.000000 -0.000012 2 C -0.003783 0.001896 0.000001 -0.000033 0.000042 -0.000192 3 C -0.040762 0.006140 0.000082 -0.000772 -0.000332 -0.004698 4 C -0.063388 -0.059480 0.001084 0.000179 0.000694 0.008774 5 C -0.147296 0.103408 0.005680 -0.007075 -0.004173 -0.022321 6 O 0.118770 -0.046451 0.011270 -0.001563 -0.001406 -0.037507 7 C 5.219390 0.043054 -0.054901 -0.028802 -0.031080 0.446503 8 C 0.043054 5.256535 0.414372 0.415969 0.414088 -0.038013 9 H -0.054901 0.414372 0.554834 -0.027179 -0.027019 -0.003203 10 H -0.028802 0.415969 -0.027179 0.556884 -0.031436 0.006835 11 H -0.031080 0.414088 -0.027019 -0.031436 0.556164 -0.007353 12 H 0.446503 -0.038013 -0.003203 0.006835 -0.007353 0.565277 13 H 0.431994 -0.035793 -0.003262 -0.007371 0.006935 -0.042953 14 O -0.064046 0.011271 0.000437 -0.000173 -0.000176 0.000287 15 H 0.003598 -0.001869 0.000001 -0.000038 0.000010 -0.000064 16 H -0.000672 0.000586 0.000000 0.000009 -0.000027 0.000139 17 H 0.001787 -0.000109 -0.000000 0.000000 0.000000 -0.000003 18 H 0.000686 -0.000085 0.000000 0.000001 0.000000 0.000014 19 O -0.000043 -0.000023 -0.000000 0.000000 0.000000 0.000002 20 H 0.000005 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000034 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000027 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000006 0.001961 -0.002436 0.004759 -0.029573 0.033960 2 C 0.000393 0.013806 0.012821 -0.001341 -0.011936 -0.095664 3 C -0.000796 -0.046305 -0.091727 -0.073531 0.397844 0.471084 4 C -0.000624 0.142501 0.491737 0.445139 -0.076112 -0.081303 5 C -0.005955 0.274866 -0.063450 -0.032646 0.056932 0.006661 6 O -0.037786 -0.066305 0.002212 0.004355 -0.000158 0.000692 7 C 0.431994 -0.064046 0.003598 -0.000672 0.001787 0.000686 8 C -0.035793 0.011271 -0.001869 0.000586 -0.000109 -0.000085 9 H -0.003262 0.000437 0.000001 0.000000 -0.000000 0.000000 10 H -0.007371 -0.000173 -0.000038 0.000009 0.000000 0.000001 11 H 0.006935 -0.000176 0.000010 -0.000027 0.000000 0.000000 12 H -0.042953 0.000287 -0.000064 0.000139 -0.000003 0.000014 13 H 0.567051 -0.000026 0.000133 -0.000028 0.000017 -0.000008 14 O -0.000026 8.195361 0.000064 -0.003675 0.000352 -0.000706 15 H 0.000133 0.000064 0.539170 -0.030814 0.007214 -0.006993 16 H -0.000028 -0.003675 -0.030814 0.522034 -0.004107 0.007335 17 H 0.000017 0.000352 0.007214 -0.004107 0.540229 -0.035141 18 H -0.000008 -0.000706 -0.006993 0.007335 -0.035141 0.571707 19 O -0.000001 0.000364 0.001347 0.004587 -0.002859 0.001206 20 H -0.000000 -0.000005 -0.000000 0.000002 -0.000191 0.000139 21 H -0.000000 0.000030 0.000064 -0.000014 0.000390 0.000210 22 H 0.000000 -0.000052 -0.000012 -0.000018 0.001738 -0.000465 19 20 21 22 1 C -0.049939 0.446528 0.375908 0.371143 2 C 0.354416 -0.075607 -0.022939 -0.008099 3 C 0.030781 0.009498 0.008151 -0.010973 4 C -0.141701 -0.001761 -0.001999 0.011270 5 C 0.047316 0.000742 0.002361 -0.002105 6 O -0.000763 -0.000000 0.000005 0.000001 7 C -0.000043 0.000005 0.000034 -0.000027 8 C -0.000023 0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000002 0.000000 -0.000000 -0.000000 13 H -0.000001 -0.000000 -0.000000 0.000000 14 O 0.000364 -0.000005 0.000030 -0.000052 15 H 0.001347 -0.000000 0.000064 -0.000012 16 H 0.004587 0.000002 -0.000014 -0.000018 17 H -0.002859 -0.000191 0.000390 0.001738 18 H 0.001206 0.000139 0.000210 -0.000465 19 O 8.184981 0.005738 0.000428 0.002659 20 H 0.005738 0.515217 -0.022095 -0.024341 21 H 0.000428 -0.022095 0.547608 -0.029973 22 H 0.002659 -0.024341 -0.029973 0.556630 Mulliken charges: 1 1 C -0.549211 2 C 0.473490 3 C -0.179332 4 C -0.227447 5 C 0.482241 6 O -0.417567 7 C 0.169989 8 C -0.485748 9 H 0.127803 10 H 0.124571 11 H 0.125068 12 H 0.128486 13 H 0.128085 14 O -0.459829 15 H 0.139032 16 H 0.157928 17 H 0.153684 18 H 0.126670 19 O -0.438498 20 H 0.146131 21 H 0.141831 22 H 0.132624 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.128625 2 C 0.473490 3 C 0.101022 4 C 0.069512 5 C 0.482241 6 O -0.417567 7 C 0.426560 8 C -0.108307 14 O -0.459829 19 O -0.438498 APT charges: 1 1 C -0.127535 2 C 0.829734 3 C -0.069499 4 C -0.039098 5 C 1.197413 6 O -0.950869 7 C 0.539911 8 C 0.040013 9 H -0.009671 10 H -0.004316 11 H -0.003365 12 H -0.037896 13 H -0.038203 14 O -0.740649 15 H 0.006783 16 H 0.030670 17 H 0.028458 18 H -0.004133 19 O -0.697096 20 H 0.009384 21 H 0.020893 22 H 0.019072 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.078187 2 C 0.829734 3 C -0.045174 4 C -0.001645 5 C 1.197413 6 O -0.950869 7 C 0.463812 8 C 0.022661 14 O -0.740649 19 O -0.697096 Electronic spatial extent (au): = 2590.3040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8539 Y= 1.0177 Z= 1.0692 Tot= 1.7053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7143 YY= -70.3576 ZZ= -58.8943 XY= -9.2960 XZ= -2.3600 YZ= 0.0720 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2744 YY= -10.3689 ZZ= 1.0944 XY= -9.2960 XZ= -2.3600 YZ= 0.0720 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.0099 YYY= -2.2649 ZZZ= -0.4337 XYY= 8.1797 XXY= 28.5003 XXZ= 6.5431 XZZ= 0.1020 YZZ= 0.1223 YYZ= 2.6941 XYZ= 4.8965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2768.1314 YYYY= -364.6456 ZZZZ= -103.6529 XXXY= -45.8209 XXXZ= -21.6502 YYYX= -19.8760 YYYZ= -0.0485 ZZZX= -2.1125 ZZZY= 0.3773 XXYY= -600.3221 XXZZ= -509.3266 YYZZ= -71.5178 XXYZ= -8.4753 YYXZ= -0.9775 ZZXY= 1.2628 N-N= 5.211178609775D+02 E-N=-2.210762950326D+03 KE= 4.978445547191D+02 Exact polarizability: 120.355 -3.283 92.474 -0.423 1.182 71.991 Approx polarizability: 128.509 -1.496 147.188 0.106 2.000 110.271 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 --- -3.8887 -1.0668 -0.0004 0.0004 0.0005 0.7125 Low frequencies --- 15.1814 40.4367 65.8664 Diagonal vibrational polarizability: 46.1549109 25.6838933 812.8874248 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 15.1703 40.4358 65.8662 Red. masses -- 3.8651 3.3150 2.5798 Frc consts -- 0.0005 0.0032 0.0066 IR Inten -- 6.9308 0.7897 0.4541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.22 -0.02 -0.00 -0.14 0.00 -0.06 0.11 2 6 -0.00 -0.02 -0.01 0.00 0.01 -0.04 0.00 -0.01 -0.02 3 6 -0.01 0.02 -0.12 -0.01 0.00 0.13 -0.01 0.04 -0.14 4 6 -0.00 0.03 0.01 0.00 0.00 0.28 -0.00 0.04 -0.02 5 6 0.00 0.03 0.07 -0.01 -0.01 0.10 0.00 0.03 -0.01 6 8 -0.00 -0.01 -0.05 0.01 0.02 0.13 -0.01 0.04 0.14 7 6 0.00 -0.00 0.02 -0.00 -0.00 -0.08 0.00 0.01 0.17 8 6 -0.00 -0.05 -0.17 0.02 -0.00 -0.17 -0.02 -0.08 -0.12 9 1 -0.00 -0.04 -0.11 0.01 -0.02 -0.33 -0.01 -0.10 -0.08 10 1 0.01 -0.20 -0.23 0.15 0.04 -0.14 0.02 -0.30 -0.22 11 1 -0.03 0.07 -0.29 -0.09 -0.03 -0.13 -0.10 0.09 -0.30 12 1 -0.01 0.15 0.09 -0.13 -0.05 -0.11 -0.05 0.22 0.27 13 1 0.03 -0.12 0.15 0.10 0.03 -0.12 0.09 -0.15 0.34 14 8 0.01 0.06 0.23 -0.02 -0.04 -0.06 0.02 0.01 -0.12 15 1 -0.06 0.07 0.05 0.03 0.15 0.40 -0.05 0.11 0.04 16 1 0.07 -0.03 0.04 -0.01 -0.16 0.39 0.04 -0.03 0.03 17 1 -0.02 -0.08 -0.22 0.09 -0.00 0.13 -0.04 -0.09 -0.27 18 1 -0.02 0.15 -0.19 -0.12 0.01 0.13 -0.01 0.19 -0.23 19 8 0.02 -0.08 0.23 0.04 0.03 -0.10 0.02 -0.01 -0.01 20 1 -0.00 -0.06 -0.09 0.01 0.03 -0.30 -0.00 -0.02 0.04 21 1 -0.04 0.29 -0.27 -0.16 -0.09 -0.14 0.02 -0.24 0.14 22 1 -0.03 -0.10 -0.45 0.05 0.04 -0.07 -0.02 0.02 0.26 4 5 6 A A A Frequencies -- 72.2246 88.2707 103.4348 Red. masses -- 2.0771 2.1365 1.4148 Frc consts -- 0.0064 0.0098 0.0089 IR Inten -- 0.9177 2.7638 0.4554 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.07 0.04 0.11 0.02 0.02 0.01 0.08 2 6 -0.01 0.01 0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.02 3 6 0.02 -0.06 0.12 0.02 -0.05 -0.10 0.00 -0.00 -0.08 4 6 0.01 -0.07 -0.09 0.00 -0.09 0.03 -0.00 -0.03 0.06 5 6 -0.00 -0.05 -0.03 -0.00 -0.08 0.01 -0.00 -0.03 0.03 6 8 0.01 -0.00 0.06 0.03 -0.04 -0.02 0.01 -0.02 0.01 7 6 -0.01 0.05 0.11 -0.01 0.05 0.02 -0.01 0.01 -0.01 8 6 0.03 0.06 -0.07 0.07 0.13 -0.01 0.03 0.05 -0.01 9 1 0.01 0.11 -0.02 0.03 0.22 0.02 0.01 0.08 -0.03 10 1 0.07 -0.11 -0.14 0.10 0.08 -0.03 0.06 0.06 0.00 11 1 0.05 0.17 -0.20 0.15 0.15 -0.05 0.04 0.03 0.01 12 1 -0.05 0.20 0.18 -0.04 0.09 0.03 -0.03 -0.01 -0.02 13 1 -0.01 -0.05 0.23 -0.08 0.03 0.04 -0.02 0.02 -0.03 14 8 -0.03 -0.05 -0.08 -0.04 -0.07 0.04 -0.01 -0.03 0.03 15 1 0.05 -0.22 -0.21 -0.03 -0.01 0.10 -0.04 0.07 0.14 16 1 -0.05 0.09 -0.20 0.03 -0.17 0.09 0.03 -0.13 0.13 17 1 0.03 0.10 0.28 0.06 -0.15 -0.19 0.03 -0.11 -0.18 18 1 0.07 -0.26 0.24 0.04 0.08 -0.17 -0.00 0.13 -0.16 19 8 -0.05 0.01 0.02 -0.11 0.01 0.02 -0.04 0.02 -0.08 20 1 -0.01 0.02 0.12 0.01 0.34 -0.32 -0.03 -0.16 0.54 21 1 0.08 0.38 -0.12 -0.10 -0.29 0.09 0.31 0.46 0.01 22 1 0.00 -0.05 -0.33 0.26 0.30 0.38 -0.18 -0.20 -0.32 7 8 9 A A A Frequencies -- 147.2150 196.1288 242.1587 Red. masses -- 2.0895 3.8962 5.7407 Frc consts -- 0.0267 0.0883 0.1983 IR Inten -- 5.6720 12.0123 0.0608 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.12 0.10 0.01 0.22 0.05 0.01 2 6 -0.01 -0.01 -0.02 -0.00 -0.09 -0.01 0.20 0.06 -0.00 3 6 0.00 -0.03 -0.06 0.04 -0.16 0.00 0.13 0.04 -0.03 4 6 0.00 -0.01 -0.13 0.10 -0.06 0.06 -0.02 -0.11 -0.02 5 6 0.01 0.01 0.07 0.01 0.10 -0.01 -0.11 -0.08 -0.00 6 8 0.00 0.04 0.20 0.05 0.17 -0.04 -0.10 -0.00 -0.00 7 6 0.00 -0.01 -0.09 0.10 0.05 -0.01 -0.15 0.05 0.01 8 6 0.01 0.00 -0.04 -0.11 -0.16 0.03 -0.20 0.00 -0.00 9 1 0.01 -0.07 -0.44 0.00 -0.38 0.09 -0.16 -0.12 -0.18 10 1 0.25 0.31 0.11 -0.27 -0.15 0.02 -0.13 0.11 0.05 11 1 -0.22 -0.22 0.22 -0.25 -0.13 0.02 -0.39 -0.07 0.09 12 1 -0.13 -0.21 -0.19 0.19 0.04 -0.01 -0.15 0.07 0.02 13 1 0.13 0.13 -0.26 0.19 0.04 0.00 -0.16 0.03 0.03 14 8 0.01 0.01 0.06 -0.12 0.11 -0.01 -0.24 -0.07 0.03 15 1 -0.05 -0.17 -0.25 0.20 0.03 0.13 -0.07 -0.11 -0.02 16 1 0.07 0.15 -0.26 0.17 -0.15 0.12 -0.07 -0.09 -0.03 17 1 -0.03 0.00 -0.03 0.04 -0.18 -0.01 0.21 0.00 -0.07 18 1 0.04 -0.06 -0.04 0.00 -0.13 -0.02 0.20 0.08 -0.06 19 8 -0.04 -0.02 0.01 -0.15 -0.08 -0.04 0.30 0.05 0.01 20 1 -0.01 0.05 0.00 0.01 0.24 0.05 0.19 0.08 0.01 21 1 0.03 -0.01 0.02 0.19 0.15 0.01 0.25 0.03 0.01 22 1 0.04 0.03 0.04 0.26 0.08 -0.02 0.24 0.06 0.03 10 11 12 A A A Frequencies -- 260.0229 327.6356 384.0984 Red. masses -- 1.2773 4.5318 3.2661 Frc consts -- 0.0509 0.2866 0.2839 IR Inten -- 0.9133 6.3456 3.3518 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.19 0.08 0.01 0.10 0.05 0.01 2 6 0.01 0.00 -0.01 0.03 -0.13 -0.03 0.01 -0.06 -0.02 3 6 0.01 -0.00 -0.01 -0.03 -0.05 0.03 -0.07 0.02 0.01 4 6 -0.00 -0.00 -0.02 0.01 0.11 0.04 -0.06 0.08 0.00 5 6 -0.01 0.00 0.04 0.01 0.07 -0.00 -0.08 0.08 -0.01 6 8 -0.01 0.01 0.09 -0.13 -0.09 -0.00 -0.09 -0.00 -0.01 7 6 -0.01 -0.02 -0.10 -0.21 -0.02 0.01 0.03 -0.19 0.04 8 6 -0.01 0.00 -0.01 -0.13 0.10 -0.02 0.24 -0.04 0.01 9 1 -0.02 0.11 0.56 -0.18 0.18 -0.06 0.09 0.28 -0.06 10 1 -0.40 -0.29 -0.17 -0.05 0.10 -0.01 0.47 -0.05 0.02 11 1 0.37 0.21 -0.27 -0.09 0.08 -0.01 0.46 -0.05 0.01 12 1 -0.07 -0.15 -0.16 -0.25 0.02 0.02 0.06 -0.17 0.05 13 1 0.05 0.08 -0.21 -0.27 -0.02 0.01 0.06 -0.19 0.04 14 8 -0.01 -0.00 0.01 0.27 0.05 -0.02 -0.17 0.08 -0.02 15 1 -0.03 -0.05 -0.06 0.09 0.14 0.06 -0.05 0.07 -0.01 16 1 0.02 0.05 -0.06 0.05 0.06 0.07 -0.06 0.08 -0.00 17 1 0.01 0.00 -0.01 -0.11 -0.00 0.08 -0.11 0.05 0.04 18 1 0.01 -0.00 -0.01 -0.14 -0.11 0.07 -0.13 -0.02 0.04 19 8 0.01 -0.00 0.00 -0.03 -0.13 -0.03 0.05 -0.06 -0.01 20 1 0.01 0.02 0.01 0.01 0.31 0.07 -0.02 0.21 0.06 21 1 0.03 0.00 0.00 0.32 0.12 0.01 0.20 0.07 0.01 22 1 0.03 0.01 0.01 0.42 0.08 0.01 0.24 0.06 0.02 13 14 15 A A A Frequencies -- 469.6086 487.6289 575.5944 Red. masses -- 2.2114 2.5890 3.0007 Frc consts -- 0.2873 0.3627 0.5857 IR Inten -- 1.6830 10.9153 15.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.02 -0.07 -0.01 0.13 -0.11 -0.04 2 6 0.03 -0.03 0.24 0.05 0.10 -0.13 0.09 0.00 0.01 3 6 0.06 -0.07 0.02 0.14 -0.07 -0.03 0.06 0.09 0.01 4 6 0.06 -0.04 -0.03 0.11 -0.07 0.01 0.03 0.11 0.06 5 6 -0.01 0.05 -0.03 -0.01 0.07 -0.04 0.02 0.01 0.20 6 8 -0.06 -0.00 0.01 -0.09 -0.00 0.01 0.01 -0.05 -0.07 7 6 -0.06 -0.06 0.01 -0.09 -0.09 0.02 -0.01 -0.00 -0.00 8 6 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.02 0.01 0.00 9 1 -0.04 0.12 -0.02 -0.08 0.19 -0.03 -0.01 -0.00 -0.01 10 1 0.09 -0.00 0.00 0.13 -0.00 0.00 -0.02 0.02 0.01 11 1 0.09 0.00 -0.00 0.13 0.00 -0.01 -0.02 -0.00 0.01 12 1 -0.06 -0.06 0.01 -0.09 -0.09 0.02 0.01 0.06 0.03 13 1 -0.05 -0.05 -0.00 -0.08 -0.08 -0.00 -0.07 -0.05 0.06 14 8 0.01 0.06 0.00 -0.00 0.08 0.00 -0.07 -0.04 -0.08 15 1 0.16 -0.02 -0.02 0.23 0.09 0.13 -0.18 -0.31 -0.27 16 1 0.07 -0.03 -0.03 0.18 -0.21 0.11 0.13 0.54 -0.27 17 1 -0.10 -0.37 -0.31 0.32 0.14 0.18 0.05 -0.02 -0.10 18 1 0.28 0.33 -0.22 0.10 -0.29 0.11 -0.02 0.22 -0.06 19 8 -0.01 0.06 -0.08 -0.08 0.05 0.08 -0.18 0.01 0.01 20 1 0.09 -0.07 -0.27 0.11 -0.31 0.08 0.25 -0.27 -0.08 21 1 -0.42 0.15 -0.08 0.07 -0.22 0.03 0.04 -0.13 -0.04 22 1 0.12 -0.10 -0.18 -0.39 -0.02 0.10 -0.00 -0.11 -0.05 16 17 18 A A A Frequencies -- 599.6539 703.2762 762.9288 Red. masses -- 3.1132 4.5539 1.5898 Frc consts -- 0.6596 1.3270 0.5452 IR Inten -- 3.9555 1.4368 6.2853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.11 0.04 -0.15 0.08 0.05 -0.03 0.01 -0.04 2 6 -0.08 0.02 -0.06 -0.04 -0.08 0.01 -0.02 -0.00 -0.08 3 6 -0.02 -0.13 -0.03 0.06 0.07 -0.05 0.02 0.02 0.13 4 6 0.06 -0.08 0.07 0.25 0.22 -0.05 0.04 0.01 0.05 5 6 -0.00 0.08 0.22 0.15 -0.02 -0.01 0.03 -0.02 -0.13 6 8 -0.02 0.00 -0.09 0.10 -0.18 0.04 0.02 -0.01 0.03 7 6 -0.03 -0.03 0.00 -0.06 -0.04 0.01 -0.01 -0.01 0.01 8 6 -0.00 0.00 0.00 -0.07 0.05 -0.01 -0.01 0.01 -0.00 9 1 -0.03 0.06 -0.02 -0.06 0.01 -0.00 -0.02 0.01 -0.01 10 1 0.04 0.01 0.01 -0.11 0.04 -0.01 0.01 -0.02 -0.01 11 1 0.04 -0.01 0.01 -0.12 0.05 -0.01 -0.03 0.03 -0.02 12 1 0.03 0.05 0.04 -0.14 -0.04 0.00 -0.02 -0.06 -0.01 13 1 -0.06 -0.08 0.06 -0.14 -0.03 0.01 -0.02 0.03 -0.03 14 8 0.03 0.02 -0.09 -0.20 -0.01 0.00 -0.02 0.02 0.03 15 1 -0.03 -0.45 -0.23 0.25 0.34 0.06 0.26 -0.22 -0.17 16 1 0.35 0.32 -0.25 0.37 0.04 0.08 -0.25 0.25 -0.11 17 1 0.14 -0.21 -0.10 -0.09 0.26 0.15 0.09 -0.36 -0.26 18 1 -0.03 -0.01 -0.10 0.03 -0.17 0.10 -0.05 0.48 -0.16 19 8 0.15 -0.00 0.01 0.03 -0.07 -0.03 -0.00 -0.03 0.01 20 1 -0.24 0.19 0.13 -0.23 0.22 0.00 -0.12 0.04 0.17 21 1 0.01 0.06 0.06 -0.21 0.17 0.02 0.29 -0.15 0.02 22 1 -0.14 0.13 0.09 0.02 0.04 -0.02 -0.16 0.10 0.13 19 20 21 A A A Frequencies -- 813.3577 835.9550 883.9179 Red. masses -- 1.0978 3.1523 2.5910 Frc consts -- 0.4279 1.2979 1.1927 IR Inten -- 0.5363 6.4707 8.5083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.11 0.00 0.04 0.05 -0.01 -0.02 2 6 -0.00 -0.00 -0.00 -0.01 -0.10 -0.01 -0.01 0.03 0.01 3 6 0.00 0.00 0.01 0.20 0.22 -0.01 -0.12 -0.04 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.06 0.03 0.04 0.02 -0.01 5 6 0.00 -0.00 -0.01 -0.03 -0.04 0.01 0.08 -0.05 -0.00 6 8 0.00 0.00 0.03 -0.03 0.16 -0.03 0.13 0.15 -0.03 7 6 0.00 -0.01 -0.07 -0.05 -0.04 0.01 -0.09 -0.13 0.03 8 6 0.00 -0.01 -0.04 -0.03 -0.03 0.01 -0.15 -0.00 -0.00 9 1 -0.00 0.03 0.18 -0.16 0.25 -0.05 -0.42 0.58 -0.12 10 1 -0.27 0.37 0.11 0.18 -0.02 0.03 0.25 0.02 0.04 11 1 0.26 -0.30 0.25 0.18 -0.04 -0.01 0.26 -0.00 -0.04 12 1 -0.17 0.46 0.14 0.08 -0.03 0.02 0.14 -0.12 0.04 13 1 0.17 -0.37 0.31 0.08 -0.04 0.00 0.15 -0.13 0.02 14 8 -0.00 0.00 0.00 0.05 -0.06 0.01 -0.01 -0.07 0.01 15 1 0.02 0.01 -0.00 -0.13 -0.11 -0.00 -0.01 0.01 -0.01 16 1 -0.02 -0.01 0.00 -0.14 0.03 -0.03 0.05 -0.01 0.01 17 1 -0.00 -0.02 -0.01 0.44 0.26 0.05 -0.27 -0.04 0.00 18 1 0.00 0.03 -0.01 0.27 0.08 0.08 -0.19 -0.03 -0.01 19 8 -0.00 -0.00 0.00 -0.04 -0.12 -0.03 0.01 0.05 0.01 20 1 -0.01 0.00 0.01 -0.28 0.27 -0.01 0.10 -0.09 -0.00 21 1 0.02 -0.01 0.00 -0.13 0.17 0.00 0.06 -0.06 -0.01 22 1 -0.01 0.01 0.01 0.22 -0.04 -0.05 -0.04 0.00 0.01 22 23 24 A A A Frequencies -- 931.3478 935.2694 974.7256 Red. masses -- 1.9382 2.1572 2.5931 Frc consts -- 0.9905 1.1118 1.4516 IR Inten -- 16.2054 6.1257 5.0271 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.10 0.03 -0.08 0.07 0.03 -0.14 -0.01 2 6 -0.11 0.01 0.04 -0.05 0.03 -0.03 -0.13 0.05 0.00 3 6 0.01 0.07 0.05 -0.04 0.04 -0.06 -0.06 -0.01 -0.03 4 6 -0.02 -0.09 -0.08 -0.04 -0.11 0.09 0.15 0.06 0.03 5 6 0.03 0.06 0.09 0.07 0.05 -0.08 -0.05 -0.07 -0.04 6 8 0.05 -0.05 -0.01 0.08 -0.08 0.03 -0.09 0.07 -0.01 7 6 0.00 -0.03 0.01 0.01 -0.05 0.01 -0.05 0.06 -0.01 8 6 -0.03 0.02 -0.00 -0.05 0.04 -0.01 0.08 -0.06 0.01 9 1 -0.03 0.02 -0.01 -0.05 0.04 -0.00 0.13 -0.15 0.03 10 1 -0.03 0.02 -0.01 -0.08 0.05 -0.01 0.05 -0.07 0.00 11 1 -0.05 0.03 -0.01 -0.06 0.04 -0.00 0.05 -0.07 0.03 12 1 0.01 -0.03 0.00 -0.02 -0.05 0.01 -0.09 0.08 -0.01 13 1 -0.02 -0.03 0.00 -0.00 -0.05 0.01 -0.08 0.07 -0.02 14 8 -0.01 0.06 -0.03 -0.02 0.11 -0.00 0.01 -0.10 0.03 15 1 -0.10 0.15 0.13 -0.02 -0.34 -0.10 0.37 -0.04 -0.08 16 1 0.07 -0.30 0.07 -0.18 0.14 -0.09 0.33 0.15 -0.05 17 1 -0.10 0.00 -0.01 0.37 0.13 0.04 0.10 0.04 0.03 18 1 0.42 0.12 0.03 -0.28 -0.09 0.01 -0.09 -0.04 -0.01 19 8 -0.01 0.03 0.00 0.00 0.03 0.02 0.01 0.09 0.03 20 1 -0.29 0.21 0.20 -0.01 0.11 -0.19 -0.22 0.24 -0.02 21 1 0.54 -0.16 -0.04 -0.23 0.24 -0.02 0.21 0.08 -0.05 22 1 0.23 0.02 0.13 0.47 -0.21 -0.19 0.55 -0.16 -0.06 25 26 27 A A A Frequencies -- 1037.3621 1081.7926 1093.6121 Red. masses -- 2.9200 2.1399 3.1548 Frc consts -- 1.8514 1.4755 2.2231 IR Inten -- 39.6889 0.9391 19.0879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.00 -0.02 0.02 -0.11 0.05 0.07 -0.02 2 6 -0.02 0.01 -0.01 0.00 -0.04 0.16 0.00 -0.03 0.05 3 6 0.05 -0.07 -0.01 0.03 -0.02 -0.13 -0.16 0.23 -0.00 4 6 -0.01 0.09 0.01 -0.02 0.02 0.15 0.18 -0.21 0.01 5 6 -0.08 -0.02 -0.01 0.02 -0.02 -0.13 -0.01 -0.00 -0.01 6 8 -0.13 -0.07 0.01 -0.00 0.00 0.02 -0.11 -0.01 0.00 7 6 0.29 -0.02 0.01 -0.00 -0.00 0.00 0.09 -0.02 0.00 8 6 -0.16 0.08 -0.02 0.00 0.00 -0.00 -0.02 0.04 -0.01 9 1 -0.30 0.39 -0.08 0.01 -0.01 0.01 0.00 -0.00 0.00 10 1 0.02 0.16 0.02 -0.02 0.01 -0.00 -0.07 0.06 -0.01 11 1 0.02 0.14 -0.08 -0.01 -0.01 0.01 -0.07 0.06 -0.01 12 1 0.44 -0.10 -0.01 -0.02 -0.01 0.00 0.09 -0.04 -0.00 13 1 0.44 -0.09 0.06 -0.00 0.00 -0.00 0.09 -0.04 0.02 14 8 0.00 -0.03 0.01 0.00 0.02 0.02 0.01 0.00 -0.00 15 1 0.12 0.08 -0.02 -0.34 -0.28 -0.07 0.31 -0.23 -0.02 16 1 0.08 0.10 -0.00 0.15 0.31 -0.09 0.37 -0.14 -0.06 17 1 0.16 -0.06 -0.00 -0.07 0.22 0.12 -0.34 0.27 0.04 18 1 0.10 -0.05 -0.02 0.14 -0.34 0.07 -0.31 0.15 0.05 19 8 0.00 0.02 0.01 0.00 0.02 -0.03 -0.01 -0.04 -0.02 20 1 -0.11 0.09 0.00 -0.11 -0.02 0.23 0.19 -0.18 0.02 21 1 0.05 0.04 -0.01 0.36 -0.23 -0.02 -0.04 -0.11 0.01 22 1 0.15 -0.04 -0.01 -0.19 0.17 0.20 -0.26 0.08 0.03 28 29 30 A A A Frequencies -- 1136.0640 1173.5587 1178.0494 Red. masses -- 2.1957 1.9797 1.5465 Frc consts -- 1.6697 1.6064 1.2645 IR Inten -- 9.0811 254.5745 5.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.10 -0.06 -0.00 0.01 0.01 0.01 2 6 -0.00 -0.00 0.01 0.20 0.01 -0.03 -0.03 0.00 -0.01 3 6 -0.01 0.02 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.01 4 6 0.00 -0.03 0.00 0.04 -0.04 -0.01 -0.00 0.00 0.00 5 6 0.02 0.01 -0.00 0.12 -0.01 0.01 -0.00 0.00 -0.00 6 8 -0.00 -0.10 0.02 -0.08 0.02 -0.01 0.00 -0.01 -0.05 7 6 -0.01 0.22 -0.04 0.03 0.01 0.02 -0.00 0.03 0.17 8 6 -0.05 -0.18 0.04 0.00 -0.00 -0.01 0.00 -0.02 -0.12 9 1 -0.30 0.38 -0.08 0.00 -0.00 0.03 -0.00 0.05 0.24 10 1 0.50 -0.12 0.11 -0.02 0.05 0.01 -0.21 0.34 0.04 11 1 0.51 -0.15 -0.04 0.03 -0.03 0.02 0.20 -0.30 0.17 12 1 -0.03 0.20 -0.06 -0.10 -0.05 -0.01 -0.29 -0.43 -0.06 13 1 -0.03 0.21 -0.03 -0.02 0.05 -0.02 0.30 0.38 -0.21 14 8 -0.01 0.05 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 15 1 0.01 -0.03 -0.00 -0.32 -0.05 0.02 -0.03 0.00 0.00 16 1 0.00 -0.02 -0.00 -0.24 -0.06 0.03 0.07 0.01 -0.01 17 1 0.00 0.03 0.00 -0.47 -0.06 -0.03 0.01 -0.00 0.00 18 1 -0.02 0.01 0.01 -0.41 -0.02 -0.00 0.08 0.01 0.00 19 8 0.00 -0.01 -0.00 -0.03 0.04 0.02 0.00 -0.01 -0.00 20 1 0.02 -0.02 0.01 -0.38 0.34 0.06 0.05 -0.04 -0.02 21 1 0.00 -0.02 0.00 0.08 0.16 -0.03 -0.02 -0.01 0.01 22 1 -0.03 0.01 0.01 0.17 -0.01 0.07 -0.01 -0.01 -0.02 31 32 33 A A A Frequencies -- 1188.3177 1209.4661 1296.2094 Red. masses -- 1.4351 2.8218 1.1509 Frc consts -- 1.1940 2.4320 1.1393 IR Inten -- 22.2380 185.5495 26.5825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.05 0.06 0.04 -0.02 0.01 -0.00 0.01 2 6 0.06 -0.03 0.10 -0.17 -0.01 0.06 -0.03 0.01 -0.02 3 6 -0.01 0.00 -0.06 0.01 -0.03 -0.02 0.03 0.00 -0.03 4 6 -0.00 0.00 -0.04 0.04 0.02 -0.04 0.03 -0.00 0.03 5 6 -0.07 0.02 0.07 0.27 -0.04 0.06 -0.03 0.01 0.01 6 8 0.04 -0.01 -0.01 -0.16 0.05 -0.02 0.01 -0.01 -0.03 7 6 -0.01 -0.00 0.02 0.05 0.00 -0.00 -0.00 -0.00 -0.02 8 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.07 9 1 -0.00 0.01 0.02 0.01 -0.02 -0.00 0.00 -0.02 -0.09 10 1 -0.02 0.02 0.00 -0.00 0.01 0.00 0.11 -0.18 -0.01 11 1 0.01 -0.03 0.02 -0.01 0.02 -0.01 -0.10 0.16 -0.07 12 1 0.01 -0.04 -0.00 -0.15 -0.00 -0.01 -0.54 0.05 -0.02 13 1 0.06 0.03 -0.02 -0.15 -0.01 0.01 0.60 -0.06 0.01 14 8 0.01 -0.01 -0.01 -0.03 -0.00 -0.01 0.00 0.00 -0.00 15 1 0.56 0.07 -0.04 -0.19 0.04 0.01 0.10 -0.06 -0.02 16 1 -0.41 -0.04 0.02 -0.67 -0.08 0.08 -0.30 0.05 0.01 17 1 0.38 0.06 0.01 0.38 0.01 0.02 -0.32 0.04 0.01 18 1 -0.47 -0.09 -0.01 -0.13 -0.03 -0.02 0.12 -0.07 0.01 19 8 -0.01 0.02 -0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 20 1 -0.12 0.04 0.14 0.24 -0.23 0.00 0.03 -0.02 -0.04 21 1 0.14 -0.07 -0.02 0.03 -0.16 0.02 0.00 -0.00 0.01 22 1 -0.05 0.09 0.11 -0.07 0.02 -0.03 0.01 -0.02 -0.03 34 35 36 A A A Frequencies -- 1297.4219 1339.2160 1387.2229 Red. masses -- 1.2218 1.5648 1.2849 Frc consts -- 1.2118 1.6535 1.4568 IR Inten -- 61.8887 156.0619 49.9068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.00 -0.02 0.00 -0.11 0.07 0.03 2 6 0.05 -0.01 0.03 0.10 0.01 -0.02 0.02 -0.01 -0.00 3 6 -0.05 -0.00 0.04 -0.12 0.00 -0.04 0.03 0.01 -0.00 4 6 -0.05 0.01 -0.04 -0.09 0.00 0.04 -0.05 -0.01 0.00 5 6 0.05 -0.01 -0.03 0.11 -0.02 0.02 0.01 -0.00 0.00 6 8 -0.01 0.01 -0.02 -0.03 0.02 -0.01 0.00 0.01 -0.00 7 6 0.01 -0.00 -0.01 0.03 -0.01 0.00 0.04 -0.02 0.00 8 6 -0.00 0.01 0.04 -0.00 -0.01 0.00 -0.00 -0.02 0.00 9 1 -0.00 -0.01 -0.06 -0.02 0.02 -0.00 -0.05 0.08 -0.02 10 1 0.07 -0.11 -0.00 0.00 0.02 0.01 -0.03 0.05 0.03 11 1 -0.07 0.10 -0.05 0.00 0.02 -0.02 -0.03 0.04 -0.05 12 1 -0.41 0.03 -0.01 -0.18 0.01 0.00 -0.21 0.04 0.01 13 1 0.32 -0.04 0.01 -0.17 0.01 -0.01 -0.20 0.03 -0.03 14 8 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 15 1 -0.18 0.09 0.04 0.60 -0.05 -0.06 0.17 0.03 0.01 16 1 0.52 -0.07 -0.02 -0.02 0.07 -0.01 0.14 0.03 -0.04 17 1 0.54 -0.07 -0.01 0.04 0.10 0.06 -0.11 -0.02 -0.03 18 1 -0.20 0.11 -0.02 0.66 -0.03 -0.01 -0.10 -0.04 0.02 19 8 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 20 1 -0.05 0.03 0.06 -0.09 0.11 -0.01 0.24 -0.31 -0.20 21 1 -0.00 0.01 -0.01 -0.07 0.12 -0.02 0.46 -0.30 0.12 22 1 -0.02 0.04 0.05 -0.08 0.03 0.07 0.42 -0.13 -0.30 37 38 39 A A A Frequencies -- 1394.5131 1409.0441 1427.4576 Red. masses -- 1.4325 1.5532 1.4262 Frc consts -- 1.6413 1.8169 1.7122 IR Inten -- 10.3346 13.6346 1.9880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.07 0.00 0.00 0.04 0.01 0.00 -0.01 -0.00 -0.00 3 6 -0.10 -0.02 -0.00 -0.09 -0.03 0.00 0.02 0.01 -0.00 4 6 0.06 0.01 0.00 0.13 0.02 -0.01 -0.05 -0.01 0.00 5 6 0.02 0.00 0.00 -0.10 0.00 -0.00 0.07 0.00 0.00 6 8 -0.02 -0.02 0.00 0.03 0.00 -0.00 -0.03 -0.02 0.00 7 6 -0.09 0.04 -0.01 0.05 -0.02 0.00 -0.09 0.05 -0.01 8 6 -0.01 0.05 -0.01 0.05 -0.07 0.01 0.11 -0.07 0.01 9 1 0.12 -0.22 0.04 -0.17 0.37 -0.08 -0.15 0.45 -0.09 10 1 0.11 -0.14 -0.07 -0.26 0.19 0.09 -0.43 0.13 0.05 11 1 0.11 -0.10 0.12 -0.26 0.14 -0.16 -0.43 0.10 -0.10 12 1 0.45 -0.09 -0.03 -0.24 0.08 0.02 0.36 -0.08 -0.04 13 1 0.44 -0.07 0.07 -0.25 0.06 -0.05 0.36 -0.06 0.07 14 8 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 15 1 -0.16 -0.07 -0.04 -0.36 -0.08 -0.04 0.14 0.02 0.01 16 1 -0.18 -0.06 0.07 -0.27 -0.08 0.09 0.09 0.02 -0.03 17 1 0.23 0.09 0.10 0.24 0.13 0.15 -0.06 -0.06 -0.07 18 1 0.29 0.11 -0.07 0.24 0.17 -0.11 -0.04 -0.08 0.05 19 8 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 1 0.10 -0.14 -0.12 0.01 -0.02 -0.03 0.00 -0.00 0.00 21 1 0.24 -0.10 0.06 0.05 0.01 0.00 -0.00 -0.01 0.00 22 1 0.21 -0.04 -0.12 0.03 0.01 0.01 0.00 -0.00 -0.01 40 41 42 A A A Frequencies -- 1457.1311 1465.1336 1467.9142 Red. masses -- 1.1037 1.0860 1.0815 Frc consts -- 1.3807 1.3736 1.3731 IR Inten -- 1.7674 26.6146 26.6420 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.00 2 6 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 3 6 0.04 -0.06 -0.01 -0.02 -0.02 -0.00 0.03 -0.03 -0.00 4 6 -0.04 0.01 0.00 0.02 -0.08 -0.00 -0.02 -0.00 -0.00 5 6 0.02 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 6 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.01 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 1 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 10 1 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 11 1 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 12 1 0.02 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 13 1 0.02 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 14 8 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 15 1 0.09 -0.11 -0.10 -0.03 0.51 0.45 0.05 -0.01 -0.01 16 1 0.09 -0.11 0.08 -0.09 0.54 -0.42 0.06 -0.01 -0.00 17 1 -0.11 0.40 0.42 0.02 0.10 0.12 -0.08 0.21 0.22 18 1 -0.11 0.47 -0.31 0.02 0.13 -0.09 -0.11 0.25 -0.16 19 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 20 1 -0.13 0.19 0.08 -0.02 0.04 0.00 0.20 -0.20 -0.30 21 1 -0.09 -0.29 0.05 -0.00 -0.05 0.01 0.27 0.55 -0.09 22 1 -0.10 -0.14 -0.27 -0.02 -0.03 -0.05 0.00 0.21 0.43 43 44 45 A A A Frequencies -- 1478.4128 1487.3839 1498.6220 Red. masses -- 1.0527 1.0384 1.0480 Frc consts -- 1.3556 1.3535 1.3868 IR Inten -- 11.2078 7.2936 3.1509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.01 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.03 -0.01 8 6 0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.02 -0.04 0.01 9 1 0.00 0.00 0.00 -0.00 0.14 0.69 0.11 -0.26 0.05 10 1 -0.00 -0.00 -0.00 0.49 0.05 0.04 0.14 0.50 0.25 11 1 -0.00 -0.00 0.00 -0.49 -0.03 0.05 0.14 0.36 -0.42 12 1 0.00 -0.00 -0.00 -0.01 0.04 -0.01 -0.01 -0.32 -0.15 13 1 0.00 -0.00 0.00 0.01 -0.04 0.01 -0.01 -0.24 0.26 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 16 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 17 1 -0.07 0.06 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.02 0.09 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 19 8 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.04 -0.39 0.58 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.37 -0.03 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.51 0.15 0.22 -0.00 0.00 0.00 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 1517.8953 1769.6823 1775.1828 Red. masses -- 1.0841 11.2654 10.3039 Frc consts -- 1.4716 20.7868 19.1310 IR Inten -- 6.9615 375.9854 25.0328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.01 2 6 0.00 -0.00 -0.00 0.01 0.45 0.13 0.01 0.56 0.15 3 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.01 4 6 -0.01 -0.00 0.00 -0.02 -0.03 0.01 0.02 0.04 -0.01 5 6 0.02 0.00 -0.00 0.08 0.60 -0.11 -0.06 -0.44 0.08 6 8 -0.01 -0.01 0.00 -0.00 -0.04 0.01 0.01 0.03 -0.00 7 6 -0.03 -0.07 0.01 0.02 0.02 -0.00 -0.02 -0.01 0.00 8 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 9 1 0.06 -0.16 0.03 -0.03 0.04 -0.01 0.02 -0.03 0.01 10 1 0.06 0.29 0.14 0.02 -0.02 -0.00 -0.01 0.01 0.00 11 1 0.07 0.21 -0.24 0.02 -0.02 0.01 -0.01 0.01 -0.01 12 1 0.18 0.52 0.27 -0.10 0.01 -0.03 0.07 -0.01 0.03 13 1 0.19 0.37 -0.45 -0.10 0.02 0.03 0.07 -0.01 -0.02 14 8 -0.00 -0.00 0.00 -0.03 -0.38 0.07 0.02 0.28 -0.05 15 1 0.01 -0.00 -0.00 -0.12 -0.11 -0.07 0.13 0.10 0.04 16 1 0.01 -0.00 0.00 -0.05 -0.07 0.07 0.07 0.08 -0.04 17 1 -0.00 0.01 0.01 -0.04 -0.05 -0.07 -0.11 -0.10 -0.09 18 1 -0.00 0.01 -0.00 -0.09 -0.09 0.06 -0.16 -0.14 0.06 19 8 -0.00 -0.00 -0.00 -0.01 -0.30 -0.08 -0.01 -0.36 -0.10 20 1 0.00 -0.00 0.00 -0.10 0.12 0.05 -0.13 0.16 0.07 21 1 0.00 0.00 -0.00 0.03 -0.11 0.02 0.04 -0.14 0.02 22 1 0.00 0.00 0.00 0.07 -0.07 -0.11 0.09 -0.09 -0.13 49 50 51 A A A Frequencies -- 3025.1079 3032.4419 3036.1390 Red. masses -- 1.0475 1.0513 1.0349 Frc consts -- 5.6477 5.6956 5.6208 IR Inten -- 1.7640 12.2833 17.0281 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.02 -0.02 -0.02 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.04 0.01 0.00 -0.05 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.01 -0.00 -0.00 0.01 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 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.03 -0.01 9 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.54 0.26 -0.05 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.05 -0.23 0.52 11 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 -0.40 -0.39 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 0.03 -0.03 0.00 -0.04 0.06 -0.00 -0.00 0.00 16 1 0.00 0.04 0.06 -0.01 -0.06 -0.09 -0.00 -0.00 -0.00 17 1 -0.01 -0.31 0.33 0.01 0.37 -0.39 0.00 0.01 -0.01 18 1 0.01 -0.22 -0.39 -0.01 0.24 0.44 -0.00 0.01 0.01 19 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.23 -0.16 -0.09 -0.21 -0.14 -0.08 -0.00 -0.00 -0.00 21 1 -0.03 0.10 0.54 -0.03 0.09 0.47 -0.00 0.00 0.01 22 1 0.01 0.38 -0.21 0.00 0.32 -0.18 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3050.2178 3051.8882 3054.9883 Red. masses -- 1.0930 1.0596 1.0662 Frc consts -- 5.9912 5.8145 5.8626 IR Inten -- 6.9381 12.5287 10.4747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.01 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.03 4 6 0.00 0.02 0.03 0.00 -0.01 0.00 -0.00 -0.06 -0.01 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.01 0.00 0.00 0.06 -0.01 -0.00 -0.01 0.00 8 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 1 -0.01 -0.01 0.00 0.10 0.05 -0.01 -0.03 -0.01 0.00 10 1 -0.00 -0.00 0.01 0.00 0.02 -0.05 -0.00 -0.00 0.01 11 1 -0.00 -0.00 -0.00 0.00 0.04 0.04 -0.00 -0.01 -0.01 12 1 0.01 0.04 -0.09 -0.04 -0.26 0.62 0.01 0.06 -0.14 13 1 0.00 0.07 0.07 -0.03 -0.48 -0.47 0.01 0.10 0.10 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.01 -0.00 0.02 -0.01 0.07 -0.09 -0.04 0.32 -0.42 16 1 -0.03 -0.27 -0.38 0.00 0.05 0.07 0.04 0.41 0.59 17 1 -0.01 -0.46 0.45 -0.00 -0.09 0.09 -0.00 -0.11 0.10 18 1 -0.00 0.30 0.49 -0.00 0.08 0.13 -0.00 0.18 0.31 19 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 21 1 0.00 -0.01 -0.06 0.00 -0.00 -0.01 0.00 -0.00 -0.01 22 1 -0.00 0.07 -0.04 -0.00 0.02 -0.01 -0.00 0.04 -0.02 55 56 57 A A A Frequencies -- 3083.0568 3084.8964 3089.2158 Red. masses -- 1.0975 1.1069 1.0984 Frc consts -- 6.1462 6.2065 6.1760 IR Inten -- 6.1817 1.5169 8.2519 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.08 -0.00 0.00 -0.00 -0.00 0.01 -0.01 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.02 4 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.02 -0.08 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.02 -0.08 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.01 0.05 -0.00 -0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 10 1 0.00 0.00 -0.00 0.04 0.16 -0.35 0.00 0.00 -0.01 11 1 -0.00 -0.00 -0.00 -0.03 -0.28 -0.26 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.03 -0.25 0.53 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 0.02 0.43 0.40 0.00 -0.00 -0.00 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.01 -0.10 0.12 -0.00 0.00 -0.01 0.06 -0.52 0.64 16 1 0.01 0.05 0.07 -0.00 -0.00 -0.00 0.03 0.29 0.37 17 1 0.00 0.04 -0.04 -0.00 -0.00 0.00 0.00 -0.13 0.13 18 1 0.00 -0.02 -0.04 -0.00 0.00 0.00 -0.01 0.10 0.16 19 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.10 -0.08 -0.02 0.00 0.00 0.00 0.02 0.01 0.00 21 1 0.04 -0.13 -0.62 -0.00 0.00 0.00 -0.01 0.02 0.10 22 1 0.00 0.65 -0.33 -0.00 -0.00 0.00 -0.00 -0.10 0.05 58 59 60 A A A Frequencies -- 3100.4105 3112.3711 3136.6302 Red. masses -- 1.1005 1.1058 1.1021 Frc consts -- 6.2328 6.3110 6.3887 IR Inten -- 24.1576 36.1507 9.2616 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 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.01 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.00 8 6 -0.06 -0.06 0.01 -0.00 -0.02 -0.08 0.00 -0.00 -0.00 9 1 0.71 0.33 -0.06 0.01 0.00 -0.02 -0.00 -0.00 0.00 10 1 0.02 0.16 -0.40 -0.05 -0.24 0.52 0.00 -0.00 0.00 11 1 0.02 0.29 0.29 0.04 0.44 0.40 0.00 0.00 0.00 12 1 0.01 0.05 -0.10 -0.02 -0.16 0.35 -0.00 -0.00 0.00 13 1 0.00 0.07 0.07 0.01 0.29 0.26 -0.00 -0.00 -0.00 14 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 18 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 19 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.72 0.49 0.26 21 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 0.21 22 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.29 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 358.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 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 Molecular mass: 144.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 435.409190 3904.593892 4245.773086 X 0.999817 -0.018929 -0.002789 Y 0.018938 0.999816 0.003039 Z 0.002731 -0.003092 0.999991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19893 0.02218 0.02040 Rotational constants (GHZ): 4.14493 0.46221 0.42507 Zero-point vibrational energy 480539.6 (Joules/Mol) 114.85173 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.83 58.18 94.77 103.92 127.00 (Kelvin) 148.82 211.81 282.19 348.41 374.11 471.39 552.63 675.66 701.59 828.15 862.77 1011.86 1097.68 1170.24 1202.75 1271.76 1340.00 1345.64 1402.41 1492.53 1556.46 1573.46 1634.54 1688.49 1694.95 1709.72 1740.15 1864.96 1866.70 1926.83 1995.90 2006.39 2027.30 2053.79 2096.49 2108.00 2112.00 2127.11 2140.01 2156.18 2183.91 2546.18 2554.09 4352.46 4363.01 4368.33 4388.58 4390.99 4395.45 4435.83 4438.48 4444.69 4460.80 4478.01 4512.91 Zero-point correction= 0.183028 (Hartree/Particle) Thermal correction to Energy= 0.199444 Thermal correction to Enthalpy= 0.200578 Thermal correction to Gibbs Free Energy= 0.130657 Sum of electronic and zero-point Energies= -499.644074 Sum of electronic and thermal Energies= -499.627658 Sum of electronic and thermal Enthalpies= -499.626524 Sum of electronic and thermal Free Energies= -499.696445 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.153 47.394 122.558 Electronic 0.000 0.000 0.000 Translational 1.067 2.981 41.715 Rotational 1.067 2.981 30.903 Vibrational 123.019 41.433 49.940 Vibration 1 0.712 1.987 7.547 Vibration 2 0.713 1.983 5.600 Vibration 3 0.716 1.976 4.634 Vibration 4 0.716 1.973 4.452 Vibration 5 0.719 1.966 4.057 Vibration 6 0.722 1.959 3.746 Vibration 7 0.732 1.930 3.059 Vibration 8 0.748 1.887 2.511 Vibration 9 0.767 1.838 2.118 Vibration 10 0.775 1.816 1.988 Vibration 11 0.811 1.723 1.578 Vibration 12 0.847 1.636 1.311 Vibration 13 0.911 1.489 0.996 Vibration 14 0.926 1.457 0.940 Vibration 15 1.004 1.296 0.712 Vibration 16 1.026 1.251 0.660 Vibration 17 1.132 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.889348D-50 -50.050928 -115.246521 Total V=0 0.115270D+21 20.061717 46.193810 Vib (Bot) 0.654433D-64 -64.184135 -147.789433 Vib (Bot) 1 0.163994D+02 1.214827 2.797243 Vib (Bot) 2 0.614675D+01 0.788646 1.815924 Vib (Bot) 3 0.376669D+01 0.575960 1.326196 Vib (Bot) 4 0.343305D+01 0.535681 1.233450 Vib (Bot) 5 0.280413D+01 0.447798 1.031093 Vib (Bot) 6 0.238836D+01 0.378100 0.870608 Vib (Bot) 7 0.166579D+01 0.221621 0.510302 Vib (Bot) 8 0.123641D+01 0.092163 0.212213 Vib (Bot) 9 0.988060D+00 -0.005217 -0.012012 Vib (Bot) 10 0.914731D+00 -0.038707 -0.089125 Vib (Bot) 11 0.707237D+00 -0.150435 -0.346389 Vib (Bot) 12 0.587695D+00 -0.230848 -0.531547 Vib (Bot) 13 0.458679D+00 -0.338491 -0.779405 Vib (Bot) 14 0.436918D+00 -0.359600 -0.828010 Vib (Bot) 15 0.349079D+00 -0.457076 -1.052457 Vib (Bot) 16 0.329272D+00 -0.482446 -1.110872 Vib (Bot) 17 0.258681D+00 -0.587235 -1.352158 Vib (V=0) 0.848223D+06 5.928510 13.650898 Vib (V=0) 1 0.169070D+02 1.228067 2.827728 Vib (V=0) 2 0.666705D+01 0.823934 1.897178 Vib (V=0) 3 0.429973D+01 0.633441 1.458552 Vib (V=0) 4 0.396927D+01 0.598711 1.378583 Vib (V=0) 5 0.334836D+01 0.524832 1.208470 Vib (V=0) 6 0.294014D+01 0.468368 1.078457 Vib (V=0) 7 0.223922D+01 0.350096 0.806126 Vib (V=0) 8 0.183368D+01 0.263324 0.606327 Vib (V=0) 9 0.160737D+01 0.206115 0.474598 Vib (V=0) 10 0.154246D+01 0.188215 0.433382 Vib (V=0) 11 0.136613D+01 0.135493 0.311983 Vib (V=0) 12 0.127161D+01 0.104355 0.240286 Vib (V=0) 13 0.117852D+01 0.071336 0.164258 Vib (V=0) 14 0.116400D+01 0.065953 0.151863 Vib (V=0) 15 0.110980D+01 0.045245 0.104180 Vib (V=0) 16 0.109868D+01 0.040872 0.094111 Vib (V=0) 17 0.106295D+01 0.026514 0.061051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107392D+09 8.030974 18.492001 Rotational 0.126542D+07 6.102233 14.050911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002695 -0.000005392 0.000014849 2 6 0.000043904 0.000002081 -0.000026164 3 6 -0.000035541 0.000003033 -0.000002304 4 6 0.000004382 -0.000008224 0.000002742 5 6 0.000004659 0.000011123 0.000011806 6 8 -0.000005077 -0.000011912 -0.000014437 7 6 0.000006062 0.000002342 0.000006844 8 6 -0.000000067 0.000001147 -0.000004257 9 1 -0.000000491 -0.000000442 0.000000568 10 1 0.000001939 -0.000000792 0.000001254 11 1 -0.000000869 0.000000544 -0.000000301 12 1 -0.000000640 0.000000929 0.000000612 13 1 -0.000001852 -0.000000901 -0.000001426 14 8 -0.000002794 -0.000000191 -0.000001051 15 1 0.000000084 0.000000928 -0.000000225 16 1 -0.000002829 0.000004901 -0.000000463 17 1 0.000009355 -0.000000390 -0.000001812 18 1 0.000005341 -0.000001677 -0.000000088 19 8 -0.000022236 -0.000000680 0.000015244 20 1 0.000005598 0.000003000 -0.000000258 21 1 -0.000004597 -0.000005322 -0.000000606 22 1 -0.000007025 0.000005894 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043904 RMS 0.000009611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026919 RMS 0.000004507 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 --- 0.00026 0.00051 0.00111 0.00177 0.00234 Eigenvalues --- 0.00268 0.02086 0.02704 0.03380 0.03638 Eigenvalues --- 0.04032 0.04073 0.04339 0.04484 0.04656 Eigenvalues --- 0.05112 0.05332 0.05565 0.06108 0.07590 Eigenvalues --- 0.07998 0.09410 0.10298 0.11952 0.12017 Eigenvalues --- 0.12438 0.12719 0.12896 0.13410 0.13577 Eigenvalues --- 0.16534 0.18640 0.19689 0.20360 0.21103 Eigenvalues --- 0.22137 0.22990 0.23553 0.24737 0.28353 Eigenvalues --- 0.29820 0.30670 0.30800 0.32301 0.32493 Eigenvalues --- 0.33037 0.33105 0.33152 0.33499 0.33519 Eigenvalues --- 0.33614 0.33910 0.34081 0.34322 0.34683 Eigenvalues --- 0.34847 0.36206 0.43856 0.83160 0.84667 Angle between quadratic step and forces= 79.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050836 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86147 -0.00001 0.00000 -0.00007 -0.00007 2.86140 R2 2.05664 -0.00001 0.00000 -0.00001 -0.00001 2.05662 R3 2.06833 -0.00001 0.00000 -0.00001 -0.00001 2.06832 R4 2.06521 -0.00001 0.00000 -0.00002 -0.00002 2.06518 R5 2.87000 -0.00002 0.00000 -0.00010 -0.00010 2.86990 R6 2.28934 0.00003 0.00000 0.00005 0.00005 2.28939 R7 2.87480 0.00000 0.00000 0.00000 0.00000 2.87481 R8 2.07018 0.00000 0.00000 0.00002 0.00002 2.07020 R9 2.06910 0.00000 0.00000 0.00001 0.00001 2.06911 R10 2.85633 0.00000 0.00000 0.00000 0.00000 2.85633 R11 2.06293 0.00000 0.00000 0.00001 0.00001 2.06295 R12 2.06671 -0.00000 0.00000 -0.00001 -0.00001 2.06670 R13 2.54511 -0.00001 0.00000 -0.00005 -0.00005 2.54506 R14 2.28236 -0.00000 0.00000 0.00000 0.00000 2.28236 R15 2.73834 0.00000 0.00000 0.00002 0.00002 2.73837 R16 2.85870 -0.00000 0.00000 -0.00001 -0.00001 2.85869 R17 2.06214 -0.00000 0.00000 0.00000 0.00000 2.06215 R18 2.06205 -0.00000 0.00000 -0.00001 -0.00001 2.06203 R19 2.06420 -0.00000 0.00000 0.00000 0.00000 2.06421 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 A1 1.91989 0.00000 0.00000 -0.00000 -0.00000 1.91989 A2 1.90874 0.00000 0.00000 0.00003 0.00003 1.90877 A3 1.93894 0.00001 0.00000 0.00005 0.00005 1.93899 A4 1.90465 -0.00000 0.00000 -0.00005 -0.00005 1.90460 A5 1.92373 -0.00000 0.00000 -0.00002 -0.00002 1.92371 A6 1.86687 -0.00000 0.00000 -0.00001 -0.00001 1.86686 A7 2.02850 0.00001 0.00000 0.00007 0.00007 2.02857 A8 2.12316 -0.00000 0.00000 -0.00004 -0.00004 2.12313 A9 2.13152 -0.00001 0.00000 -0.00003 -0.00003 2.13149 A10 1.98344 0.00000 0.00000 0.00005 0.00005 1.98349 A11 1.88050 0.00000 0.00000 0.00006 0.00006 1.88055 A12 1.89968 0.00000 0.00000 0.00003 0.00003 1.89972 A13 1.92318 -0.00000 0.00000 -0.00002 -0.00002 1.92316 A14 1.94308 -0.00000 0.00000 -0.00002 -0.00002 1.94306 A15 1.82635 -0.00000 0.00000 -0.00011 -0.00011 1.82624 A16 1.96737 -0.00000 0.00000 0.00001 0.00001 1.96738 A17 1.94908 -0.00000 0.00000 -0.00002 -0.00002 1.94906 A18 1.92303 0.00000 0.00000 0.00003 0.00003 1.92305 A19 1.90137 0.00000 0.00000 -0.00005 -0.00005 1.90132 A20 1.88192 0.00000 0.00000 0.00008 0.00008 1.88199 A21 1.83525 -0.00000 0.00000 -0.00004 -0.00004 1.83521 A22 1.93723 -0.00000 0.00000 -0.00000 -0.00000 1.93723 A23 2.18955 -0.00000 0.00000 -0.00001 -0.00001 2.18954 A24 2.15628 0.00000 0.00000 0.00001 0.00001 2.15629 A25 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 A26 1.87887 0.00000 0.00000 -0.00000 -0.00000 1.87887 A27 1.89420 -0.00000 0.00000 -0.00003 -0.00003 1.89417 A28 1.89403 -0.00000 0.00000 0.00000 0.00000 1.89404 A29 1.95673 0.00000 0.00000 -0.00002 -0.00002 1.95671 A30 1.95694 0.00000 0.00000 0.00004 0.00004 1.95698 A31 1.88140 -0.00000 0.00000 0.00001 0.00001 1.88141 A32 1.91315 0.00000 0.00000 0.00000 0.00000 1.91315 A33 1.93859 0.00000 0.00000 0.00002 0.00002 1.93861 A34 1.93838 -0.00000 0.00000 -0.00001 -0.00001 1.93837 A35 1.88988 -0.00000 0.00000 -0.00001 -0.00001 1.88987 A36 1.89006 -0.00000 0.00000 -0.00001 -0.00001 1.89006 A37 1.89245 -0.00000 0.00000 0.00000 0.00000 1.89245 D1 2.95820 0.00000 0.00000 0.00011 0.00011 2.95831 D2 -0.18088 0.00000 0.00000 0.00013 0.00013 -0.18076 D3 -1.23341 -0.00000 0.00000 0.00007 0.00007 -1.23335 D4 1.91068 -0.00000 0.00000 0.00008 0.00008 1.91076 D5 0.82330 0.00000 0.00000 0.00011 0.00011 0.82340 D6 -2.31579 0.00000 0.00000 0.00012 0.00012 -2.31567 D7 2.99805 0.00000 0.00000 0.00010 0.00010 2.99815 D8 -1.14905 0.00000 0.00000 0.00015 0.00015 -1.14890 D9 0.82200 -0.00000 0.00000 0.00006 0.00006 0.82206 D10 -0.14606 -0.00000 0.00000 0.00008 0.00008 -0.14598 D11 1.99003 0.00000 0.00000 0.00013 0.00013 1.99016 D12 -2.32211 -0.00000 0.00000 0.00005 0.00005 -2.32206 D13 2.96673 0.00000 0.00000 -0.00054 -0.00054 2.96619 D14 -1.16917 -0.00000 0.00000 -0.00061 -0.00061 -1.16978 D15 0.86364 -0.00000 0.00000 -0.00066 -0.00066 0.86298 D16 0.85438 -0.00000 0.00000 -0.00063 -0.00063 0.85375 D17 3.00167 -0.00000 0.00000 -0.00070 -0.00070 3.00097 D18 -1.24871 -0.00000 0.00000 -0.00075 -0.00075 -1.24946 D19 -1.16394 0.00000 0.00000 -0.00047 -0.00047 -1.16441 D20 0.98336 0.00000 0.00000 -0.00054 -0.00054 0.98281 D21 3.01616 0.00000 0.00000 -0.00059 -0.00059 3.01557 D22 2.93349 0.00000 0.00000 0.00058 0.00058 2.93408 D23 -0.22454 -0.00000 0.00000 0.00059 0.00059 -0.22395 D24 0.75981 0.00000 0.00000 0.00064 0.00064 0.76045 D25 -2.39823 0.00000 0.00000 0.00065 0.00065 -2.39758 D26 -1.22319 0.00000 0.00000 0.00067 0.00067 -1.22252 D27 1.90196 0.00000 0.00000 0.00068 0.00068 1.90264 D28 3.10652 -0.00000 0.00000 0.00014 0.00014 3.10667 D29 -0.01900 0.00000 0.00000 0.00014 0.00014 -0.01886 D30 -3.13452 -0.00000 0.00000 -0.00102 -0.00102 -3.13554 D31 -1.01303 -0.00000 0.00000 -0.00106 -0.00106 -1.01410 D32 1.02703 -0.00000 0.00000 -0.00107 -0.00107 1.02595 D33 3.14149 -0.00000 0.00000 -0.00038 -0.00038 3.14111 D34 -1.05397 -0.00000 0.00000 -0.00038 -0.00038 -1.05435 D35 1.05367 -0.00000 0.00000 -0.00037 -0.00037 1.05330 D36 1.05945 -0.00000 0.00000 -0.00033 -0.00033 1.05912 D37 -3.13601 -0.00000 0.00000 -0.00033 -0.00033 -3.13633 D38 -1.02837 -0.00000 0.00000 -0.00032 -0.00032 -1.02869 D39 -1.05973 -0.00000 0.00000 -0.00035 -0.00035 -1.06008 D40 1.02799 -0.00000 0.00000 -0.00035 -0.00035 1.02764 D41 3.13563 -0.00000 0.00000 -0.00034 -0.00034 3.13529 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001581 0.001800 YES RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-1.369265D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5187 -DE/DX = 0.0 ! ! R6 R(2,19) 1.2115 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5213 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0955 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0949 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5115 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0917 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0937 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R14 R(5,14) 1.2078 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4491 -DE/DX = 0.0 ! ! R16 R(7,8) 1.5128 -DE/DX = 0.0 ! ! R17 R(7,12) 1.0912 -DE/DX = 0.0 ! ! R18 R(7,13) 1.0912 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0923 -DE/DX = 0.0 ! ! R20 R(8,10) 1.0914 -DE/DX = 0.0 ! ! R21 R(8,11) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,20) 110.0018 -DE/DX = 0.0 ! ! A2 A(2,1,21) 109.3626 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.093 -DE/DX = 0.0 ! ! A4 A(20,1,21) 109.1285 -DE/DX = 0.0 ! ! A5 A(20,1,22) 110.2218 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.9635 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2243 -DE/DX = 0.0 ! ! A8 A(1,2,19) 121.6482 -DE/DX = 0.0 ! ! A9 A(3,2,19) 122.1273 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.643 -DE/DX = 0.0 ! ! A11 A(2,3,17) 107.7446 -DE/DX = 0.0 ! ! A12 A(2,3,18) 108.8439 -DE/DX = 0.0 ! ! A13 A(4,3,17) 110.1898 -DE/DX = 0.0 ! ! A14 A(4,3,18) 111.3305 -DE/DX = 0.0 ! ! A15 A(17,3,18) 104.6419 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.722 -DE/DX = 0.0 ! ! A17 A(3,4,15) 111.6743 -DE/DX = 0.0 ! ! A18 A(3,4,16) 110.1815 -DE/DX = 0.0 ! ! A19 A(5,4,15) 108.9402 -DE/DX = 0.0 ! ! A20 A(5,4,16) 107.8259 -DE/DX = 0.0 ! ! A21 A(15,4,16) 105.152 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.9953 -DE/DX = 0.0 ! ! A23 A(4,5,14) 125.4522 -DE/DX = 0.0 ! ! A24 A(6,5,14) 123.5455 -DE/DX = 0.0 ! ! A25 A(5,6,7) 116.3111 -DE/DX = 0.0 ! ! A26 A(6,7,8) 107.6512 -DE/DX = 0.0 ! ! A27 A(6,7,12) 108.5296 -DE/DX = 0.0 ! ! A28 A(6,7,13) 108.5202 -DE/DX = 0.0 ! ! A29 A(8,7,12) 112.1125 -DE/DX = 0.0 ! ! A30 A(8,7,13) 112.1245 -DE/DX = 0.0 ! ! A31 A(12,7,13) 107.7964 -DE/DX = 0.0 ! ! A32 A(7,8,9) 109.6152 -DE/DX = 0.0 ! ! A33 A(7,8,10) 111.0729 -DE/DX = 0.0 ! ! A34 A(7,8,11) 111.061 -DE/DX = 0.0 ! ! A35 A(9,8,10) 108.2821 -DE/DX = 0.0 ! ! A36 A(9,8,11) 108.2926 -DE/DX = 0.0 ! ! A37 A(10,8,11) 108.4292 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 169.4926 -DE/DX = 0.0 ! ! D2 D(20,1,2,19) -10.3639 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -70.6694 -DE/DX = 0.0 ! ! D4 D(21,1,2,19) 109.474 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 47.1713 -DE/DX = 0.0 ! ! D6 D(22,1,2,19) -132.6852 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 171.7755 -DE/DX = 0.0 ! ! D8 D(1,2,3,17) -65.8354 -DE/DX = 0.0 ! ! D9 D(1,2,3,18) 47.097 -DE/DX = 0.0 ! ! D10 D(19,2,3,4) -8.3687 -DE/DX = 0.0 ! ! D11 D(19,2,3,17) 114.0204 -DE/DX = 0.0 ! ! D12 D(19,2,3,18) -133.0472 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 169.9808 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -66.9883 -DE/DX = 0.0 ! ! D15 D(2,3,4,16) 49.4826 -DE/DX = 0.0 ! ! D16 D(17,3,4,5) 48.9522 -DE/DX = 0.0 ! ! D17 D(17,3,4,15) 171.9831 -DE/DX = 0.0 ! ! D18 D(17,3,4,16) -71.546 -DE/DX = 0.0 ! ! D19 D(18,3,4,5) -66.6887 -DE/DX = 0.0 ! ! D20 D(18,3,4,15) 56.3422 -DE/DX = 0.0 ! ! D21 D(18,3,4,16) 172.8131 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 168.0769 -DE/DX = 0.0 ! ! D23 D(3,4,5,14) -12.8652 -DE/DX = 0.0 ! ! D24 D(15,4,5,6) 43.5337 -DE/DX = 0.0 ! ! D25 D(15,4,5,14) -137.4084 -DE/DX = 0.0 ! ! D26 D(16,4,5,6) -70.0836 -DE/DX = 0.0 ! ! D27 D(16,4,5,14) 108.9743 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 177.9907 -DE/DX = 0.0 ! ! D29 D(14,5,6,7) -1.0885 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.5945 -DE/DX = 0.0 ! ! D31 D(5,6,7,12) -58.0425 -DE/DX = 0.0 ! ! D32 D(5,6,7,13) 58.8443 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 179.9943 -DE/DX = 0.0 ! ! D34 D(6,7,8,10) -60.3879 -DE/DX = 0.0 ! ! D35 D(6,7,8,11) 60.3709 -DE/DX = 0.0 ! ! D36 D(12,7,8,9) 60.7022 -DE/DX = 0.0 ! ! D37 D(12,7,8,10) -179.68 -DE/DX = 0.0 ! ! D38 D(12,7,8,11) -58.9212 -DE/DX = 0.0 ! ! D39 D(13,7,8,9) -60.7181 -DE/DX = 0.0 ! ! D40 D(13,7,8,10) 58.8998 -DE/DX = 0.0 ! ! D41 D(13,7,8,11) 179.6586 -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 0.670921D+00 0.170531D+01 0.568830D+01 x 0.590765D+00 0.150157D+01 0.500871D+01 y 0.318011D+00 0.808304D+00 0.269621D+01 z -0.379871D-03 -0.965535D-03 -0.322068D-02 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 0.949401D+02 0.140687D+02 0.156535D+02 aniso 0.424862D+02 0.629580D+01 0.700503D+01 xx 0.972092D+02 0.144049D+02 0.160276D+02 yx -0.202331D+01 -0.299823D+00 -0.333598D+00 yy 0.730112D+02 0.108191D+02 0.120379D+02 zx 0.117006D+02 0.173386D+01 0.192918D+01 zy 0.494249D+01 0.732402D+00 0.814907D+00 zz 0.114600D+03 0.169819D+02 0.188950D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.00000000 6 -2.51960458 -1.35631347 -0.00162014 6 -3.05900258 -3.03258571 2.26466207 6 -5.75005713 -4.04121126 2.33815014 6 -6.12074375 -6.05145043 4.33317868 8 -8.59297111 -6.54615645 4.68092260 6 -9.19483878 -8.50925187 6.49269675 6 -12.04050383 -8.76889566 6.57616789 1 -12.56287945 -10.23857598 7.92824146 1 -12.92934945 -7.00312121 7.16435131 1 -12.79145256 -9.29290215 4.72817341 1 -8.27318519 -10.25530236 5.89747202 1 -8.40978081 -7.97444938 8.32291784 8 -4.44969723 -7.11982795 5.46249060 1 -7.12151363 -2.53125940 2.64612203 1 -6.25342732 -4.86359985 0.51015318 1 -1.70883266 -4.60137111 2.22466573 1 -2.59854142 -1.99013901 3.99163551 8 -4.01227417 -1.11561480 -1.72065225 1 0.34052714 0.85375114 -1.83981158 1 -0.02028714 1.48271140 1.44192983 1 1.53826966 -1.29017477 0.48399697 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.670921D+00 0.170531D+01 0.568830D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.670921D+00 0.170531D+01 0.568830D+01 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 0.949401D+02 0.140687D+02 0.156535D+02 aniso 0.424862D+02 0.629580D+01 0.700503D+01 xx 0.105866D+03 0.156877D+02 0.174550D+02 yx 0.150506D+02 0.223028D+01 0.248152D+01 yy 0.888847D+02 0.131713D+02 0.146551D+02 zx -0.580766D+01 -0.860606D+00 -0.957553D+00 zy -0.158605D+02 -0.235029D+01 -0.261505D+01 zz 0.900695D+02 0.133469D+02 0.148505D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H12O3\ESSELMAN\03-Apr -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H12O3 ethyl levulinate C1\\0,1\C,0.,0.,0.\C,0.,0.,1.51 4223378\C,1.3624140966,0.,2.1853324884\C,1.3002337514,0.1993555328,3.6 92212327\C,2.6300760035,-0.0429645493,4.368558225\O,2.6080839174,0.387 6442544,5.6444877646\C,3.8146883618,0.1697859946,6.4167838405\C,3.5733 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IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 1 hours 1 minutes 5.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 50.7 seconds. File lengths (MBytes): RWF= 222 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 14:26:47 2026.