Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513723/Gau-9477.inp" -scrdir="/scratch/webmo-13362/513723/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9478. 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 22-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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=1,6=6,7=1,11=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; ----------- C9H11O2(+1) ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 H 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 H 13 B15 12 A14 11 D13 0 H 11 B16 6 A15 5 D14 0 H 5 B17 4 A16 3 D15 0 H 4 B18 3 A17 8 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 1.44287 B2 1.32116 B3 1.41846 B4 1.37556 B5 1.42501 B6 1.43103 B7 1.3674 B8 1.08451 B9 1.08467 B10 1.39554 B11 1.29399 B12 1.45528 B13 1.09038 B14 1.09039 B15 1.0926 B16 1.09252 B17 1.0868 B18 1.08276 B19 1.08857 B20 1.09379 B21 1.0938 A1 120.98097 A2 124.50463 A3 119.16021 A4 121.01932 A5 119.11884 A6 120.09042 A7 121.86065 A8 119.45885 A9 118.33825 A10 122.07445 A11 120.65969 A12 106.74887 A13 106.75448 A14 110.44361 A15 120.39291 A16 119.47132 A17 120.75408 A18 105.02084 A19 110.37823 A20 110.37369 D1 -0.04137 D2 -179.99613 D3 0.00069 D4 0.00144 D5 -0.00064 D6 179.99897 D7 179.99984 D8 -179.99956 D9 179.99616 D10 -179.9804 D11 120.90081 D12 -120.85321 D13 0.02456 D14 0.00402 D15 179.99671 D16 179.99082 D17 -179.93742 D18 -61.36792 D19 61.49578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 estimate D2E/DX2 ! ! R2 R(1,20) 1.0886 estimate D2E/DX2 ! ! R3 R(1,21) 1.0938 estimate D2E/DX2 ! ! R4 R(1,22) 1.0938 estimate D2E/DX2 ! ! R5 R(2,3) 1.3212 estimate D2E/DX2 ! ! R6 R(3,4) 1.4185 estimate D2E/DX2 ! ! R7 R(3,8) 1.425 estimate D2E/DX2 ! ! R8 R(4,5) 1.3756 estimate D2E/DX2 ! ! R9 R(4,19) 1.0828 estimate D2E/DX2 ! ! R10 R(5,6) 1.425 estimate D2E/DX2 ! ! R11 R(5,18) 1.0868 estimate D2E/DX2 ! ! R12 R(6,7) 1.431 estimate D2E/DX2 ! ! R13 R(6,11) 1.3955 estimate D2E/DX2 ! ! R14 R(7,8) 1.3674 estimate D2E/DX2 ! ! R15 R(7,10) 1.0847 estimate D2E/DX2 ! ! R16 R(8,9) 1.0845 estimate D2E/DX2 ! ! R17 R(11,12) 1.294 estimate D2E/DX2 ! ! R18 R(11,17) 1.0925 estimate D2E/DX2 ! ! R19 R(12,13) 1.4553 estimate D2E/DX2 ! ! R20 R(13,14) 1.0904 estimate D2E/DX2 ! ! R21 R(13,15) 1.0904 estimate D2E/DX2 ! ! R22 R(13,16) 1.0926 estimate D2E/DX2 ! ! A1 A(2,1,20) 105.0208 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.3782 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.3737 estimate D2E/DX2 ! ! A4 A(20,1,21) 110.0433 estimate D2E/DX2 ! ! A5 A(20,1,22) 110.0429 estimate D2E/DX2 ! ! A6 A(21,1,22) 110.8321 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.981 estimate D2E/DX2 ! ! A8 A(2,3,4) 124.5046 estimate D2E/DX2 ! ! A9 A(2,3,8) 115.058 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.4373 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.1602 estimate D2E/DX2 ! ! A12 A(3,4,19) 120.7541 estimate D2E/DX2 ! ! A13 A(5,4,19) 120.0857 estimate D2E/DX2 ! ! A14 A(4,5,6) 121.0193 estimate D2E/DX2 ! ! A15 A(4,5,18) 119.4713 estimate D2E/DX2 ! ! A16 A(6,5,18) 119.5094 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.1188 estimate D2E/DX2 ! ! A18 A(5,6,11) 118.3383 estimate D2E/DX2 ! ! A19 A(7,6,11) 122.5429 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0904 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.4589 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.4507 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.1739 estimate D2E/DX2 ! ! A24 A(3,8,9) 117.9655 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.8606 estimate D2E/DX2 ! ! A26 A(6,11,12) 122.0744 estimate D2E/DX2 ! ! A27 A(6,11,17) 120.3929 estimate D2E/DX2 ! ! A28 A(12,11,17) 117.5326 estimate D2E/DX2 ! ! A29 A(11,12,13) 120.6597 estimate D2E/DX2 ! ! A30 A(12,13,14) 106.7489 estimate D2E/DX2 ! ! A31 A(12,13,15) 106.7545 estimate D2E/DX2 ! ! A32 A(12,13,16) 110.4436 estimate D2E/DX2 ! ! A33 A(14,13,15) 110.5405 estimate D2E/DX2 ! ! A34 A(14,13,16) 111.0884 estimate D2E/DX2 ! ! A35 A(15,13,16) 111.0868 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -179.9374 estimate D2E/DX2 ! ! D2 D(21,1,2,3) -61.3679 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 61.4958 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -0.0414 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 179.9657 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.9961 estimate D2E/DX2 ! ! D7 D(2,3,4,19) -0.0017 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.0036 estimate D2E/DX2 ! ! D9 D(8,3,4,19) 179.9908 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 179.9976 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -0.0036 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0044 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.9968 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0007 estimate D2E/DX2 ! ! D15 D(3,4,5,18) 179.9967 estimate D2E/DX2 ! ! D16 D(19,4,5,6) -179.9938 estimate D2E/DX2 ! ! D17 D(19,4,5,18) 0.0023 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0014 estimate D2E/DX2 ! ! D19 D(4,5,6,11) -179.9996 estimate D2E/DX2 ! ! D20 D(18,5,6,7) -179.9946 estimate D2E/DX2 ! ! D21 D(18,5,6,11) 0.0044 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -0.0006 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 179.9998 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -179.9996 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0009 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 179.9962 estimate D2E/DX2 ! ! D27 D(5,6,11,17) 0.004 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -0.0049 estimate D2E/DX2 ! ! D29 D(7,6,11,17) -179.997 estimate D2E/DX2 ! ! D30 D(6,7,8,3) -0.0022 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 179.999 estimate D2E/DX2 ! ! D32 D(10,7,8,3) 179.9973 estimate D2E/DX2 ! ! D33 D(10,7,8,9) -0.0015 estimate D2E/DX2 ! ! D34 D(6,11,12,13) -179.9804 estimate D2E/DX2 ! ! D35 D(17,11,12,13) 0.0119 estimate D2E/DX2 ! ! D36 D(11,12,13,14) 120.9008 estimate D2E/DX2 ! ! D37 D(11,12,13,15) -120.8532 estimate D2E/DX2 ! ! D38 D(11,12,13,16) 0.0246 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= 105 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 8 0 0.000000 0.000000 1.442872 3 6 0 1.132677 0.000000 2.122941 4 6 0 2.423270 -0.000844 1.534392 5 6 0 3.531512 -0.000833 2.349234 6 6 0 3.399733 -0.000004 3.768137 7 6 0 2.090526 0.000796 4.345915 8 6 0 0.985633 0.000772 3.540307 9 1 0 -0.019601 0.001349 3.947317 10 1 0 1.983813 0.001426 5.425324 11 6 0 4.561507 -0.000027 4.541314 12 8 0 4.526057 0.000770 5.834813 13 6 0 5.757105 0.001148 6.610932 14 1 0 5.737014 0.897447 7.231553 15 1 0 5.737362 -0.894811 7.232069 16 1 0 6.625926 0.001110 5.948424 17 1 0 5.543767 -0.000601 4.063023 18 1 0 4.522782 -0.001532 1.903672 19 1 0 2.540953 -0.001582 0.458045 20 1 0 -1.051378 0.001148 -0.282126 21 1 0 0.491325 0.899954 -0.380876 22 1 0 0.489333 -0.901081 -0.380798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442872 0.000000 3 C 2.406208 1.321155 0.000000 4 C 2.868204 2.424997 1.418457 0.000000 5 C 4.241519 3.645967 2.409485 1.375561 0.000000 6 C 5.075140 4.118865 2.801109 2.437847 1.425009 7 C 4.822580 3.577423 2.420555 2.831144 2.462352 8 C 3.674949 2.317479 1.424974 2.467893 2.810722 9 H 3.947366 2.504522 2.157799 3.433632 3.894134 10 H 5.776647 4.449207 3.410303 3.915671 3.443502 11 C 6.436682 5.514317 4.195879 3.689666 2.422004 12 O 7.384460 6.306691 5.029217 4.786997 3.624691 13 C 8.766338 7.736479 6.444176 6.073361 4.807841 14 H 9.274379 8.199242 6.935650 6.651726 5.432143 15 H 9.274742 8.199562 6.935921 6.651759 5.432039 16 H 8.904305 8.012671 6.694035 6.094752 4.746533 17 H 6.873246 6.131765 4.818883 4.016401 2.643150 18 H 4.907089 4.546195 3.397189 2.131741 1.086803 19 H 2.581908 2.725129 2.180624 1.082762 2.134901 20 H 1.088574 2.020152 3.248761 3.920832 5.284595 21 H 1.093794 2.092218 2.736851 2.865677 4.184216 22 H 1.093801 2.092168 2.737617 2.866791 4.185496 6 7 8 9 10 6 C 0.000000 7 C 1.431032 0.000000 8 C 2.424827 1.367403 0.000000 9 H 3.424027 2.147445 1.084507 0.000000 10 H 2.179702 1.084672 2.132991 2.489613 0.000000 11 C 1.395536 2.478695 3.713339 4.619458 2.725066 12 O 2.353669 2.854581 4.218929 4.921957 2.575013 13 C 3.693059 4.309768 5.674123 6.361225 3.955174 14 H 4.273587 4.735796 6.083169 6.687886 4.260498 15 H 4.273642 4.736181 6.083593 6.688448 4.261068 16 H 3.893838 4.810186 6.132857 6.940279 4.671494 17 H 2.164218 3.464809 4.588008 5.564572 3.811711 18 H 2.176573 3.446799 3.897435 4.980937 4.341475 19 H 3.419680 3.913875 3.452443 4.327986 4.998427 20 H 6.018059 5.593776 4.331329 4.353476 6.464315 21 H 5.146171 5.070353 4.053215 4.449921 6.061917 22 H 5.147429 5.071391 4.053976 4.450390 6.062923 11 12 13 14 15 11 C 0.000000 12 O 1.293986 0.000000 13 C 2.390142 1.455280 0.000000 14 H 3.069961 2.054587 1.090379 0.000000 15 H 3.069762 2.054665 1.090387 1.792258 0.000000 16 H 2.498357 2.102940 1.092597 1.800001 1.799990 17 H 1.092518 2.043276 2.556825 3.299002 3.298475 18 H 2.637927 3.931144 4.866401 5.537945 5.537596 19 H 4.555845 5.731516 6.942742 7.543439 7.543361 20 H 7.400680 8.277967 9.688638 10.165677 10.166261 21 H 6.450140 7.464744 8.798959 9.244801 9.418016 22 H 6.451487 7.466077 8.800439 9.419169 9.246491 16 17 18 19 20 16 H 0.000000 17 H 2.173892 0.000000 18 H 4.558865 2.388558 0.000000 19 H 6.843338 4.691776 2.453056 0.000000 20 H 9.887404 7.897865 5.987402 3.667793 0.000000 21 H 8.860096 6.788698 4.720644 2.391136 1.788166 22 H 8.861759 6.790119 4.721938 2.392049 1.788169 21 22 21 H 0.000000 22 H 1.801037 0.000000 Stoichiometry C9H11O2(1+) Framework group C1[X(C9H11O2)] 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 -4.187215 0.360404 0.000548 2 8 0 -3.139891 -0.632063 -0.000186 3 6 0 -1.867153 -0.277677 -0.000126 4 6 0 -1.406634 1.063942 -0.000208 5 6 0 -0.052877 1.307890 -0.000214 6 6 0 0.886406 0.236256 -0.000154 7 6 0 0.405265 -1.111466 -0.000118 8 6 0 -0.939485 -1.359334 -0.000128 9 1 0 -1.335495 -2.368953 -0.000118 10 1 0 1.115364 -1.931388 -0.000075 11 6 0 2.246741 0.547719 -0.000154 12 8 0 3.161258 -0.367736 -0.000028 13 6 0 4.571378 -0.008014 0.000396 14 1 0 5.008153 -0.450032 0.896372 15 1 0 5.008547 -0.449041 -0.895886 16 1 0 4.688101 1.078330 0.001007 17 1 0 2.575208 1.589691 -0.000133 18 1 0 0.305543 2.333890 -0.000331 19 1 0 -2.106965 1.889720 -0.000356 20 1 0 -5.115181 -0.208693 0.001463 21 1 0 -4.125614 0.978471 0.900872 22 1 0 -4.127148 0.978070 -0.900164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4264015 0.4688841 0.4263000 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.8100252610 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= 187 RedAO= T EigKep= 4.58D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -499.767136441 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.39418 -19.34806 -10.46586 -10.43236 -10.40328 Alpha occ. eigenvalues -- -10.37474 -10.37471 -10.36970 -10.36434 -10.35302 Alpha occ. eigenvalues -- -10.34814 -1.28034 -1.23568 -1.02721 -0.95610 Alpha occ. eigenvalues -- -0.92143 -0.89747 -0.86248 -0.80209 -0.77966 Alpha occ. eigenvalues -- -0.74539 -0.70003 -0.69697 -0.67452 -0.64619 Alpha occ. eigenvalues -- -0.63480 -0.61707 -0.60943 -0.59039 -0.58957 Alpha occ. eigenvalues -- -0.56261 -0.55420 -0.54930 -0.52729 -0.52676 Alpha occ. eigenvalues -- -0.51383 -0.48266 -0.47853 -0.42120 -0.39404 Alpha virt. eigenvalues -- -0.25087 -0.16036 -0.12028 -0.07825 -0.04593 Alpha virt. eigenvalues -- -0.03467 -0.02428 -0.01897 -0.00519 0.00715 Alpha virt. eigenvalues -- 0.00894 0.02200 0.02370 0.03439 0.04070 Alpha virt. eigenvalues -- 0.04378 0.06627 0.09037 0.10860 0.12991 Alpha virt. eigenvalues -- 0.16294 0.19763 0.21574 0.22894 0.31010 Alpha virt. eigenvalues -- 0.31904 0.33260 0.34661 0.36131 0.37115 Alpha virt. eigenvalues -- 0.38212 0.40161 0.40689 0.41118 0.41658 Alpha virt. eigenvalues -- 0.42526 0.43642 0.44464 0.44864 0.45935 Alpha virt. eigenvalues -- 0.50334 0.51088 0.52154 0.52491 0.56752 Alpha virt. eigenvalues -- 0.60048 0.62767 0.64026 0.66987 0.68340 Alpha virt. eigenvalues -- 0.69194 0.69216 0.69893 0.71721 0.72151 Alpha virt. eigenvalues -- 0.73240 0.74667 0.76576 0.79315 0.80147 Alpha virt. eigenvalues -- 0.81665 0.82227 0.82738 0.82931 0.87441 Alpha virt. eigenvalues -- 0.89570 0.89794 0.93080 0.99541 1.01925 Alpha virt. eigenvalues -- 1.05010 1.06933 1.07285 1.11974 1.13231 Alpha virt. eigenvalues -- 1.16655 1.20351 1.20476 1.21573 1.23032 Alpha virt. eigenvalues -- 1.28373 1.28752 1.29770 1.33228 1.33523 Alpha virt. eigenvalues -- 1.37785 1.43376 1.44226 1.53033 1.58218 Alpha virt. eigenvalues -- 1.61975 1.64191 1.70339 1.70406 1.72818 Alpha virt. eigenvalues -- 1.74073 1.75276 1.79853 1.80543 1.81524 Alpha virt. eigenvalues -- 1.82355 1.87058 1.89532 1.91397 1.91874 Alpha virt. eigenvalues -- 1.94971 1.96079 1.97665 1.99650 2.04576 Alpha virt. eigenvalues -- 2.06841 2.09862 2.09914 2.10269 2.14583 Alpha virt. eigenvalues -- 2.15414 2.16388 2.19407 2.23442 2.32917 Alpha virt. eigenvalues -- 2.34765 2.38277 2.41619 2.47655 2.50009 Alpha virt. eigenvalues -- 2.51884 2.53369 2.60200 2.62778 2.67023 Alpha virt. eigenvalues -- 2.74334 2.78851 2.82458 2.95348 3.07166 Alpha virt. eigenvalues -- 3.25273 3.80592 3.87375 3.92596 3.95980 Alpha virt. eigenvalues -- 4.02142 4.09009 4.11280 4.15524 4.22000 Alpha virt. eigenvalues -- 4.34212 4.59703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947961 0.211281 -0.038742 -0.004085 0.000298 0.000001 2 O 0.211281 8.114914 0.323778 -0.057785 0.004218 0.000073 3 C -0.038742 0.323778 4.476816 0.440566 -0.002938 -0.027330 4 C -0.004085 -0.057785 0.440566 5.070921 0.509669 -0.025418 5 C 0.000298 0.004218 -0.002938 0.509669 4.944607 0.475639 6 C 0.000001 0.000073 -0.027330 -0.025418 0.475639 4.760281 7 C -0.000145 0.003294 -0.017886 -0.031872 -0.043800 0.458128 8 C 0.004331 -0.055708 0.495874 -0.065646 -0.033806 -0.022806 9 H -0.000174 0.000033 -0.031809 0.005849 0.000112 0.003143 10 H 0.000002 -0.000051 0.003585 0.000007 0.004837 -0.039711 11 C -0.000000 -0.000001 0.000086 0.006441 -0.035958 0.452970 12 O 0.000000 -0.000000 0.000002 -0.000074 0.001689 -0.047680 13 C 0.000000 -0.000000 0.000000 0.000002 -0.000095 0.005420 14 H 0.000000 0.000000 -0.000000 -0.000000 0.000004 -0.000137 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000004 -0.000137 16 H 0.000000 0.000000 -0.000000 0.000000 -0.000010 0.000037 17 H 0.000000 -0.000000 -0.000016 0.000164 -0.003387 -0.048534 18 H -0.000005 -0.000049 0.002674 -0.028484 0.357711 -0.042655 19 H 0.006710 -0.006858 -0.038069 0.360360 -0.030368 0.002928 20 H 0.387459 -0.028276 0.002639 0.000151 0.000002 -0.000000 21 H 0.368612 -0.029015 -0.004826 0.003214 -0.000081 -0.000001 22 H 0.368637 -0.029023 -0.004814 0.003201 -0.000081 -0.000001 7 8 9 10 11 12 1 C -0.000145 0.004331 -0.000174 0.000002 -0.000000 0.000000 2 O 0.003294 -0.055708 0.000033 -0.000051 -0.000001 -0.000000 3 C -0.017886 0.495874 -0.031809 0.003585 0.000086 0.000002 4 C -0.031872 -0.065646 0.005849 0.000007 0.006441 -0.000074 5 C -0.043800 -0.033806 0.000112 0.004837 -0.035958 0.001689 6 C 0.458128 -0.022806 0.003143 -0.039711 0.452970 -0.047680 7 C 4.945082 0.534925 -0.032268 0.364449 -0.058507 0.001180 8 C 0.534925 4.967321 0.354584 -0.032388 0.006703 0.000426 9 H -0.032268 0.354584 0.500766 -0.004622 -0.000143 -0.000001 10 H 0.364449 -0.032388 -0.004622 0.506787 -0.010893 0.006686 11 C -0.058507 0.006703 -0.000143 -0.010893 4.836273 0.340182 12 O 0.001180 0.000426 -0.000001 0.006686 0.340182 7.989825 13 C -0.000137 -0.000000 -0.000000 -0.000209 -0.031151 0.198774 14 H 0.000001 -0.000000 0.000000 0.000002 0.000596 -0.027981 15 H 0.000001 -0.000000 0.000000 0.000002 0.000592 -0.027978 16 H 0.000064 0.000001 -0.000000 0.000015 -0.004804 -0.026721 17 H 0.005961 -0.000080 0.000002 0.000163 0.345136 -0.043451 18 H 0.004369 0.000251 0.000013 -0.000113 -0.006755 0.000066 19 H 0.000491 0.003525 -0.000103 0.000011 -0.000160 0.000000 20 H 0.000003 -0.000105 -0.000027 -0.000000 -0.000000 0.000000 21 H 0.000008 -0.000069 0.000022 -0.000000 -0.000000 0.000000 22 H 0.000008 -0.000070 0.000021 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 2 O -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000049 3 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000016 0.002674 4 C 0.000002 -0.000000 -0.000000 0.000000 0.000164 -0.028484 5 C -0.000095 0.000004 0.000004 -0.000010 -0.003387 0.357711 6 C 0.005420 -0.000137 -0.000137 0.000037 -0.048534 -0.042655 7 C -0.000137 0.000001 0.000001 0.000064 0.005961 0.004369 8 C -0.000000 -0.000000 -0.000000 0.000001 -0.000080 0.000251 9 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000013 10 H -0.000209 0.000002 0.000002 0.000015 0.000163 -0.000113 11 C -0.031151 0.000596 0.000592 -0.004804 0.345136 -0.006755 12 O 0.198774 -0.027981 -0.027978 -0.026721 -0.043451 0.000066 13 C 4.955772 0.379265 0.379254 0.363938 -0.007678 -0.000002 14 H 0.379265 0.470501 -0.026471 -0.025513 0.000005 0.000000 15 H 0.379254 -0.026471 0.470524 -0.025518 0.000006 0.000000 16 H 0.363938 -0.025513 -0.025518 0.511502 0.012220 0.000000 17 H -0.007678 0.000005 0.000006 0.012220 0.524208 0.005958 18 H -0.000002 0.000000 0.000000 0.000000 0.005958 0.520829 19 H -0.000000 0.000000 0.000000 0.000000 -0.000006 -0.004434 20 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000002 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000002 19 20 21 22 1 C 0.006710 0.387459 0.368612 0.368637 2 O -0.006858 -0.028276 -0.029015 -0.029023 3 C -0.038069 0.002639 -0.004826 -0.004814 4 C 0.360360 0.000151 0.003214 0.003201 5 C -0.030368 0.000002 -0.000081 -0.000081 6 C 0.002928 -0.000000 -0.000001 -0.000001 7 C 0.000491 0.000003 0.000008 0.000008 8 C 0.003525 -0.000105 -0.000069 -0.000070 9 H -0.000103 -0.000027 0.000022 0.000021 10 H 0.000011 -0.000000 -0.000000 -0.000000 11 C -0.000160 -0.000000 -0.000000 -0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 -0.000000 -0.000000 17 H -0.000006 -0.000000 0.000000 0.000000 18 H -0.004434 -0.000000 0.000002 0.000002 19 H 0.511801 -0.000086 0.001286 0.001285 20 H -0.000086 0.465978 -0.025337 -0.025344 21 H 0.001286 -0.025337 0.529549 -0.036681 22 H 0.001285 -0.025344 -0.036681 0.529504 Mulliken charges: 1 1 C -0.252142 2 O -0.450826 3 C 0.420407 4 C -0.187183 5 C -0.148264 6 C 0.095791 7 C -0.133350 8 C -0.157262 9 H 0.204602 10 H 0.201440 11 C 0.159392 12 O -0.364944 13 C -0.243150 14 H 0.229730 15 H 0.229723 16 H 0.194788 17 H 0.209329 18 H 0.190622 19 H 0.191685 20 H 0.222942 21 H 0.193317 22 H 0.193353 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.357471 2 O -0.450826 3 C 0.420407 4 C 0.004502 5 C 0.042357 6 C 0.095791 7 C 0.068090 8 C 0.047340 11 C 0.368720 12 O -0.364944 13 C 0.411090 Electronic spatial extent (au): = 2517.3776 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3403 Y= 2.4479 Z= 0.0012 Tot= 4.1413 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2381 YY= -52.1773 ZZ= -63.5389 XY= -0.8177 XZ= -0.0013 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.7308 YY= -13.6846 ZZ= -25.0462 XY= -0.8177 XZ= -0.0013 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.3913 YYY= -0.3939 ZZZ= 0.0012 XYY= 3.5087 XXY= 23.3688 XXZ= 0.0328 XZZ= 3.9315 YZZ= -1.3037 YYZ= -0.0003 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1411.1194 YYYY= -312.2121 ZZZZ= -72.5420 XXXY= -41.3892 XXXZ= -0.0315 YYYX= 9.9128 YYYZ= -0.0027 ZZZX= 0.0037 ZZZY= -0.0004 XXYY= -480.2522 XXZZ= -445.9633 YYZZ= -76.9723 XXYZ= -0.0196 YYXZ= 0.0075 ZZXY= -6.3868 N-N= 5.738100252610D+02 E-N=-2.296626600231D+03 KE= 4.950660993647D+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 -0.000000419 -0.000012644 -0.000000845 2 8 -0.000000923 0.000020693 0.000000815 3 6 0.000000925 -0.000015533 -0.000000303 4 6 0.000000025 0.000002882 -0.000000728 5 6 0.000001278 -0.000004077 -0.000000723 6 6 -0.000000335 -0.000005879 -0.000002592 7 6 0.000002439 0.000000160 0.000002472 8 6 -0.000000595 -0.000000401 -0.000000189 9 1 0.000000139 0.000000831 0.000000760 10 1 -0.000000526 -0.000000472 0.000000306 11 6 0.000008219 0.000014145 0.000003627 12 8 -0.000012778 -0.000000637 -0.000003093 13 6 -0.000011301 -0.000007404 0.000008296 14 1 0.000010119 0.000004656 0.000005251 15 1 0.000004850 -0.000001971 0.000003489 16 1 -0.000000425 0.000001441 -0.000008902 17 1 0.000000015 -0.000001731 -0.000008321 18 1 -0.000000217 0.000001043 -0.000000313 19 1 0.000000177 0.000002180 0.000000173 20 1 -0.000000258 -0.000001899 0.000000190 21 1 -0.000001222 0.000002349 0.000001507 22 1 0.000000811 0.000002268 -0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020693 RMS 0.000005494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016946 RMS 0.000004107 Search for a local minimum. Step number 1 out of a maximum of 105 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 --- 0.00961 0.01125 0.01745 0.01834 0.01924 Eigenvalues --- 0.01996 0.02044 0.02115 0.02123 0.02148 Eigenvalues --- 0.02209 0.02260 0.02452 0.02735 0.03094 Eigenvalues --- 0.10107 0.10272 0.10671 0.10714 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22950 0.24000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.34377 0.34378 Eigenvalues --- 0.34514 0.34523 0.34768 0.34769 0.34978 Eigenvalues --- 0.35185 0.35436 0.35455 0.35663 0.37562 Eigenvalues --- 0.38502 0.39194 0.39904 0.41717 0.42060 Eigenvalues --- 0.46368 0.47758 0.50877 0.61644 0.68891 RFO step: Lambda=-2.16947853D-08 EMin= 9.60538184D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023792 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72663 0.00000 0.00000 0.00000 0.00000 2.72663 R2 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 R3 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 R4 2.06699 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R5 2.49662 0.00000 0.00000 0.00000 0.00000 2.49662 R6 2.68049 0.00000 0.00000 0.00000 0.00000 2.68050 R7 2.69281 0.00000 0.00000 0.00000 0.00000 2.69281 R8 2.59943 0.00000 0.00000 0.00000 0.00000 2.59943 R9 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R10 2.69288 0.00000 0.00000 0.00000 0.00000 2.69288 R11 2.05376 -0.00000 0.00000 -0.00000 -0.00000 2.05376 R12 2.70426 -0.00000 0.00000 -0.00000 -0.00000 2.70426 R13 2.63718 -0.00000 0.00000 -0.00000 -0.00000 2.63718 R14 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R15 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R16 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R17 2.44528 0.00001 0.00000 0.00001 0.00001 2.44529 R18 2.06456 0.00000 0.00000 0.00001 0.00001 2.06457 R19 2.75008 0.00001 0.00000 0.00002 0.00002 2.75010 R20 2.06052 0.00001 0.00000 0.00002 0.00002 2.06054 R21 2.06053 0.00000 0.00000 0.00001 0.00001 2.06054 R22 2.06471 0.00000 0.00000 0.00001 0.00001 2.06472 A1 1.83296 0.00000 0.00000 0.00000 0.00000 1.83296 A2 1.92646 -0.00000 0.00000 -0.00002 -0.00002 1.92644 A3 1.92638 0.00000 0.00000 0.00002 0.00002 1.92640 A4 1.92062 0.00000 0.00000 0.00000 0.00000 1.92062 A5 1.92061 -0.00000 0.00000 0.00000 0.00000 1.92061 A6 1.93438 0.00000 0.00000 0.00000 0.00000 1.93439 A7 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A8 2.17302 0.00000 0.00000 0.00000 0.00000 2.17302 A9 2.00814 -0.00000 0.00000 -0.00000 -0.00000 2.00814 A10 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A11 2.07974 -0.00000 0.00000 -0.00000 -0.00000 2.07974 A12 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A13 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A14 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A15 2.08517 0.00000 0.00000 -0.00000 -0.00000 2.08517 A16 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A17 2.07902 0.00000 0.00000 0.00001 0.00001 2.07902 A18 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 A19 2.13878 -0.00000 0.00000 -0.00001 -0.00001 2.13877 A20 2.09597 -0.00000 0.00000 -0.00001 -0.00001 2.09597 A21 2.08495 0.00000 0.00000 0.00001 0.00001 2.08496 A22 2.10226 -0.00000 0.00000 -0.00000 -0.00000 2.10226 A23 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A24 2.05889 0.00000 0.00000 0.00000 0.00000 2.05889 A25 2.12687 -0.00000 0.00000 -0.00000 -0.00000 2.12687 A26 2.13060 -0.00000 0.00000 -0.00001 -0.00001 2.13059 A27 2.10125 -0.00001 0.00000 -0.00004 -0.00004 2.10121 A28 2.05133 0.00001 0.00000 0.00005 0.00005 2.05138 A29 2.10591 -0.00001 0.00000 -0.00006 -0.00006 2.10585 A30 1.86312 0.00002 0.00000 0.00011 0.00011 1.86323 A31 1.86322 0.00001 0.00000 0.00006 0.00006 1.86328 A32 1.92760 -0.00002 0.00000 -0.00011 -0.00011 1.92749 A33 1.92930 -0.00000 0.00000 -0.00000 -0.00000 1.92930 A34 1.93886 -0.00000 0.00000 -0.00004 -0.00004 1.93882 A35 1.93883 -0.00000 0.00000 -0.00001 -0.00001 1.93882 D1 -3.14050 -0.00000 0.00000 -0.00033 -0.00033 -3.14083 D2 -1.07107 -0.00000 0.00000 -0.00034 -0.00034 -1.07142 D3 1.07330 -0.00000 0.00000 -0.00035 -0.00035 1.07296 D4 -0.00072 0.00001 0.00000 0.00026 0.00026 -0.00046 D5 3.14099 0.00000 0.00000 0.00017 0.00017 3.14116 D6 -3.14153 -0.00000 0.00000 -0.00006 -0.00006 -3.14158 D7 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 D8 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00002 D9 3.14143 0.00000 0.00000 0.00009 0.00009 3.14152 D10 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D11 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00002 D12 0.00008 -0.00000 0.00000 -0.00004 -0.00004 0.00004 D13 -3.14154 -0.00000 0.00000 -0.00005 -0.00005 -3.14158 D14 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00003 D15 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D16 -3.14148 -0.00000 0.00000 -0.00008 -0.00008 -3.14157 D17 0.00004 -0.00000 0.00000 -0.00002 -0.00002 0.00002 D18 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D19 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D20 -3.14150 -0.00000 0.00000 -0.00004 -0.00004 -3.14154 D21 0.00008 -0.00000 0.00000 -0.00004 -0.00004 0.00003 D22 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 D23 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D24 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D25 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D26 3.14153 0.00000 0.00000 0.00019 0.00019 -3.14147 D27 0.00007 -0.00000 0.00000 -0.00013 -0.00013 -0.00006 D28 -0.00009 0.00000 0.00000 0.00019 0.00019 0.00010 D29 -3.14154 -0.00000 0.00000 -0.00013 -0.00013 3.14152 D30 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D31 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D32 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D33 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D34 -3.14125 -0.00001 0.00000 -0.00039 -0.00039 3.14155 D35 0.00021 -0.00000 0.00000 -0.00008 -0.00008 0.00013 D36 2.11012 -0.00001 0.00000 -0.00012 -0.00012 2.11000 D37 -2.10929 0.00000 0.00000 -0.00003 -0.00003 -2.10932 D38 0.00043 -0.00000 0.00000 -0.00007 -0.00007 0.00036 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000929 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.084742D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3212 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4185 -DE/DX = 0.0 ! ! R7 R(3,8) 1.425 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3756 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0828 -DE/DX = 0.0 ! ! R10 R(5,6) 1.425 -DE/DX = 0.0 ! ! R11 R(5,18) 1.0868 -DE/DX = 0.0 ! ! R12 R(6,7) 1.431 -DE/DX = 0.0 ! ! R13 R(6,11) 1.3955 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3674 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0847 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,12) 1.294 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0925 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4553 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0904 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0904 -DE/DX = 0.0 ! ! R22 R(13,16) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,20) 105.0208 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.3782 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.3737 -DE/DX = 0.0 ! ! A4 A(20,1,21) 110.0433 -DE/DX = 0.0 ! ! A5 A(20,1,22) 110.0429 -DE/DX = 0.0 ! ! A6 A(21,1,22) 110.8321 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.981 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5046 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.058 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.4373 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.1602 -DE/DX = 0.0 ! ! A12 A(3,4,19) 120.7541 -DE/DX = 0.0 ! ! A13 A(5,4,19) 120.0857 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.0193 -DE/DX = 0.0 ! ! A15 A(4,5,18) 119.4713 -DE/DX = 0.0 ! ! A16 A(6,5,18) 119.5094 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1188 -DE/DX = 0.0 ! ! A18 A(5,6,11) 118.3383 -DE/DX = 0.0 ! ! A19 A(7,6,11) 122.5429 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.0904 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.4589 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.4507 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.1739 -DE/DX = 0.0 ! ! A24 A(3,8,9) 117.9655 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.8606 -DE/DX = 0.0 ! ! A26 A(6,11,12) 122.0744 -DE/DX = 0.0 ! ! A27 A(6,11,17) 120.3929 -DE/DX = 0.0 ! ! A28 A(12,11,17) 117.5326 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.6597 -DE/DX = 0.0 ! ! A30 A(12,13,14) 106.7489 -DE/DX = 0.0 ! ! A31 A(12,13,15) 106.7545 -DE/DX = 0.0 ! ! A32 A(12,13,16) 110.4436 -DE/DX = 0.0 ! ! A33 A(14,13,15) 110.5405 -DE/DX = 0.0 ! ! A34 A(14,13,16) 111.0884 -DE/DX = 0.0 ! ! A35 A(15,13,16) 111.0868 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -179.9374 -DE/DX = 0.0 ! ! D2 D(21,1,2,3) -61.3679 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 61.4958 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.0414 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.9657 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.9961 -DE/DX = 0.0 ! ! D7 D(2,3,4,19) -0.0017 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0036 -DE/DX = 0.0 ! ! D9 D(8,3,4,19) 179.9908 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -180.0024 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.0036 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0044 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.9968 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0007 -DE/DX = 0.0 ! ! D15 D(3,4,5,18) 179.9967 -DE/DX = 0.0 ! ! D16 D(19,4,5,6) -179.9938 -DE/DX = 0.0 ! ! D17 D(19,4,5,18) 0.0023 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0014 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.9996 -DE/DX = 0.0 ! ! D20 D(18,5,6,7) -179.9946 -DE/DX = 0.0 ! ! D21 D(18,5,6,11) 0.0044 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0006 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 179.9998 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0004 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0009 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -180.0038 -DE/DX = 0.0 ! ! D27 D(5,6,11,17) 0.004 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -0.0049 -DE/DX = 0.0 ! ! D29 D(7,6,11,17) 180.003 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) -0.0022 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -180.001 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 179.9973 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) -0.0015 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 180.0196 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) 0.0119 -DE/DX = 0.0 ! ! D36 D(11,12,13,14) 120.9008 -DE/DX = 0.0 ! ! D37 D(11,12,13,15) -120.8532 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 0.0246 -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 8 0 -0.000000 0.000000 1.442872 3 6 0 1.132677 0.000000 2.122941 4 6 0 2.423270 -0.000844 1.534392 5 6 0 3.531512 -0.000833 2.349234 6 6 0 3.399733 -0.000004 3.768137 7 6 0 2.090526 0.000796 4.345915 8 6 0 0.985633 0.000772 3.540307 9 1 0 -0.019601 0.001349 3.947317 10 1 0 1.983813 0.001426 5.425324 11 6 0 4.561507 -0.000027 4.541314 12 8 0 4.526057 0.000770 5.834813 13 6 0 5.757105 0.001148 6.610932 14 1 0 5.737014 0.897447 7.231553 15 1 0 5.737362 -0.894811 7.232069 16 1 0 6.625926 0.001110 5.948424 17 1 0 5.543767 -0.000601 4.063023 18 1 0 4.522782 -0.001532 1.903672 19 1 0 2.540953 -0.001582 0.458045 20 1 0 -1.051378 0.001148 -0.282126 21 1 0 0.491325 0.899954 -0.380876 22 1 0 0.489333 -0.901081 -0.380798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442872 0.000000 3 C 2.406208 1.321155 0.000000 4 C 2.868204 2.424997 1.418457 0.000000 5 C 4.241519 3.645967 2.409485 1.375561 0.000000 6 C 5.075140 4.118865 2.801109 2.437847 1.425009 7 C 4.822580 3.577423 2.420555 2.831144 2.462352 8 C 3.674949 2.317479 1.424974 2.467893 2.810722 9 H 3.947366 2.504522 2.157799 3.433632 3.894134 10 H 5.776647 4.449207 3.410303 3.915671 3.443502 11 C 6.436682 5.514317 4.195879 3.689666 2.422004 12 O 7.384460 6.306691 5.029217 4.786997 3.624691 13 C 8.766338 7.736479 6.444176 6.073361 4.807841 14 H 9.274379 8.199242 6.935650 6.651726 5.432143 15 H 9.274742 8.199562 6.935921 6.651759 5.432039 16 H 8.904305 8.012671 6.694035 6.094752 4.746533 17 H 6.873246 6.131765 4.818883 4.016401 2.643150 18 H 4.907089 4.546195 3.397189 2.131741 1.086803 19 H 2.581908 2.725129 2.180624 1.082762 2.134901 20 H 1.088574 2.020152 3.248761 3.920832 5.284595 21 H 1.093794 2.092218 2.736851 2.865677 4.184216 22 H 1.093801 2.092168 2.737617 2.866791 4.185496 6 7 8 9 10 6 C 0.000000 7 C 1.431032 0.000000 8 C 2.424827 1.367403 0.000000 9 H 3.424027 2.147445 1.084507 0.000000 10 H 2.179702 1.084672 2.132991 2.489613 0.000000 11 C 1.395536 2.478695 3.713339 4.619458 2.725066 12 O 2.353669 2.854581 4.218929 4.921957 2.575013 13 C 3.693059 4.309768 5.674123 6.361225 3.955174 14 H 4.273587 4.735796 6.083169 6.687886 4.260498 15 H 4.273642 4.736181 6.083593 6.688448 4.261068 16 H 3.893838 4.810186 6.132857 6.940279 4.671494 17 H 2.164218 3.464809 4.588008 5.564572 3.811711 18 H 2.176573 3.446799 3.897435 4.980937 4.341475 19 H 3.419680 3.913875 3.452443 4.327986 4.998427 20 H 6.018059 5.593776 4.331329 4.353476 6.464315 21 H 5.146171 5.070353 4.053215 4.449921 6.061917 22 H 5.147429 5.071391 4.053976 4.450390 6.062923 11 12 13 14 15 11 C 0.000000 12 O 1.293986 0.000000 13 C 2.390142 1.455280 0.000000 14 H 3.069961 2.054587 1.090379 0.000000 15 H 3.069762 2.054665 1.090387 1.792258 0.000000 16 H 2.498357 2.102940 1.092597 1.800001 1.799990 17 H 1.092518 2.043276 2.556825 3.299002 3.298475 18 H 2.637927 3.931144 4.866401 5.537945 5.537596 19 H 4.555845 5.731516 6.942742 7.543439 7.543361 20 H 7.400680 8.277967 9.688638 10.165677 10.166261 21 H 6.450140 7.464744 8.798959 9.244801 9.418016 22 H 6.451487 7.466077 8.800439 9.419169 9.246491 16 17 18 19 20 16 H 0.000000 17 H 2.173892 0.000000 18 H 4.558865 2.388558 0.000000 19 H 6.843338 4.691776 2.453056 0.000000 20 H 9.887404 7.897865 5.987402 3.667793 0.000000 21 H 8.860096 6.788698 4.720644 2.391136 1.788166 22 H 8.861759 6.790119 4.721938 2.392049 1.788169 21 22 21 H 0.000000 22 H 1.801037 0.000000 Stoichiometry C9H11O2(1+) Framework group C1[X(C9H11O2)] 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 -4.187215 0.360404 0.000548 2 8 0 -3.139891 -0.632063 -0.000186 3 6 0 -1.867153 -0.277677 -0.000126 4 6 0 -1.406634 1.063942 -0.000208 5 6 0 -0.052877 1.307890 -0.000214 6 6 0 0.886406 0.236256 -0.000154 7 6 0 0.405265 -1.111466 -0.000118 8 6 0 -0.939485 -1.359334 -0.000128 9 1 0 -1.335495 -2.368953 -0.000118 10 1 0 1.115364 -1.931388 -0.000075 11 6 0 2.246741 0.547719 -0.000154 12 8 0 3.161258 -0.367736 -0.000028 13 6 0 4.571378 -0.008014 0.000396 14 1 0 5.008153 -0.450032 0.896372 15 1 0 5.008547 -0.449041 -0.895886 16 1 0 4.688101 1.078330 0.001007 17 1 0 2.575208 1.589691 -0.000133 18 1 0 0.305543 2.333890 -0.000331 19 1 0 -2.106965 1.889720 -0.000356 20 1 0 -5.115181 -0.208693 0.001463 21 1 0 -4.125614 0.978471 0.900872 22 1 0 -4.127148 0.978070 -0.900164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4264015 0.4688841 0.4263000 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 O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,5,A9,4,D8,0 O,11,B11,6,A10,5,D9,0 C,12,B12,11,A11,6,D10,0 H,13,B13,12,A12,11,D11,0 H,13,B14,12,A13,11,D12,0 H,13,B15,12,A14,11,D13,0 H,11,B16,6,A15,5,D14,0 H,5,B17,4,A16,3,D15,0 H,4,B18,3,A17,8,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=1.44287174 B2=1.32115535 B3=1.41845666 B4=1.37556121 B5=1.42500947 B6=1.43103153 B7=1.36740305 B8=1.08450655 B9=1.08467169 B10=1.39553592 B11=1.29398579 B12=1.45527953 B13=1.09037851 B14=1.09038662 B15=1.09259687 B16=1.09251829 B17=1.08680307 B18=1.08276167 B19=1.0885739 B20=1.09379377 B21=1.09380137 A1=120.9809719 A2=124.5046308 A3=119.160213 A4=121.0193246 A5=119.1188374 A6=120.090418 A7=121.8606458 A8=119.4588538 A9=118.3382522 A10=122.0744456 A11=120.6596856 A12=106.7488697 A13=106.754479 A14=110.4436101 A15=120.3929093 A16=119.4713228 A17=120.7540801 A18=105.0208393 A19=110.3782291 A20=110.3736916 D1=-0.04136714 D2=-179.9961276 D3=0.00068822 D4=0.00143615 D5=-0.00063909 D6=179.9989738 D7=179.999836 D8=-179.9995588 D9=179.9961568 D10=-179.980405 D11=120.9008076 D12=-120.8532144 D13=0.02456174 D14=0.00401768 D15=179.9967098 D16=179.9908182 D17=-179.9374225 D18=-61.36791714 D19=61.49577544 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C9H11O2(1+)\ZDANOVSKAIA\22- Aug-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H11O2(+1)\ \1,1\C,0.,0.,0.\O,0.,0.,1.442871736\C,1.1326770798,0.,2.1229409157\C,2 .423269698,-0.0008439534,1.5343924659\C,3.531512392,-0.0008326354,2.34 92340294\C,3.3997333644,-0.0000035973,3.7681369815\C,2.0905261318,0.00 07955484,4.3459146505\C,0.9856334472,0.0007717272,3.5403072621\H,-0.01 96014689,0.0013490573,3.9473169379\H,1.9838126492,0.0014259,5.42532398 56\C,4.5615071673,-0.0000266609,4.5413136382\O,4.5260572761,0.00077005 89,5.834813498\C,5.7571047382,0.0011476638,6.6109323768\H,5.737014396, 0.897446753,7.2315527332\H,5.7373623805,-0.8948114567,7.232068808\H,6. 6259263118,0.0011102504,5.9484242711\H,5.5437669785,-0.0006010176,4.06 30234\H,4.5227816273,-0.0015315711,1.9036717718\H,2.5409526203,-0.0015 816788,0.4580453928\H,-1.0513784701,0.0011482986,-0.2821260769\H,0.491 3249577,0.8999543267,-0.3808763586\H,0.4893332393,-0.9010812687,-0.380 7978037\\Version=ES64L-G16RevC.01\State=1-A\HF=-499.7671364\RMSD=7.988 e-09\RMSF=5.494e-06\Dipole=1.6030185,0.0000385,0.2914565\Quadrupole=7. 6562609,-18.621216,10.9649551,-0.000852,19.4239198,0.0079668\PG=C01 [X (C9H11O2)]\\@ The archive entry for this job was punched. THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 4 minutes 25.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.5 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 20:09:08 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/513723/Gau-9478.chk" ----------- C9H11O2(+1) ----------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. O,0,0.,0.,1.442871736 C,0,1.1326770798,0.,2.1229409157 C,0,2.423269698,-0.0008439534,1.5343924659 C,0,3.531512392,-0.0008326354,2.3492340294 C,0,3.3997333644,-0.0000035973,3.7681369815 C,0,2.0905261318,0.0007955484,4.3459146505 C,0,0.9856334472,0.0007717272,3.5403072621 H,0,-0.0196014689,0.0013490573,3.9473169379 H,0,1.9838126492,0.0014259,5.4253239856 C,0,4.5615071673,-0.0000266609,4.5413136382 O,0,4.5260572761,0.0007700589,5.834813498 C,0,5.7571047382,0.0011476638,6.6109323768 H,0,5.737014396,0.897446753,7.2315527332 H,0,5.7373623805,-0.8948114567,7.232068808 H,0,6.6259263118,0.0011102504,5.9484242711 H,0,5.5437669785,-0.0006010176,4.0630234 H,0,4.5227816273,-0.0015315711,1.9036717718 H,0,2.5409526203,-0.0015816788,0.4580453928 H,0,-1.0513784701,0.0011482986,-0.2821260769 H,0,0.4913249577,0.8999543267,-0.3808763586 H,0,0.4893332393,-0.9010812687,-0.3807978037 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0938 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3212 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4185 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.425 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3756 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.425 calculate D2E/DX2 analytically ! ! R11 R(5,18) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.431 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.3955 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3674 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0847 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.294 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0925 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4553 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.0904 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0904 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 105.0208 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 110.3782 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.3737 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 110.0433 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 110.0429 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 110.8321 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.981 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.5046 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.058 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.4373 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.1602 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 120.7541 calculate D2E/DX2 analytically ! ! A13 A(5,4,19) 120.0857 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.0193 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 119.4713 calculate D2E/DX2 analytically ! ! A16 A(6,5,18) 119.5094 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.1188 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 118.3383 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 122.5429 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.0904 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.4589 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 120.4507 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.1739 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 117.9655 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.8606 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 122.0744 calculate D2E/DX2 analytically ! ! A27 A(6,11,17) 120.3929 calculate D2E/DX2 analytically ! ! A28 A(12,11,17) 117.5326 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 120.6597 calculate D2E/DX2 analytically ! ! A30 A(12,13,14) 106.7489 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 106.7545 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 110.4436 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 110.5405 calculate D2E/DX2 analytically ! ! A34 A(14,13,16) 111.0884 calculate D2E/DX2 analytically ! ! A35 A(15,13,16) 111.0868 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -179.9374 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,3) -61.3679 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 61.4958 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -0.0414 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 179.9657 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.9961 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,19) -0.0017 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.0036 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,19) 179.9908 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 179.9976 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.0036 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0044 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.9968 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0007 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,18) 179.9967 calculate D2E/DX2 analytically ! ! D16 D(19,4,5,6) -179.9938 calculate D2E/DX2 analytically ! ! D17 D(19,4,5,18) 0.0023 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0014 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) -179.9996 calculate D2E/DX2 analytically ! ! D20 D(18,5,6,7) -179.9946 calculate D2E/DX2 analytically ! ! D21 D(18,5,6,11) 0.0044 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -0.0006 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 179.9998 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -179.9996 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0009 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 179.9962 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,17) 0.004 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) -0.0049 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,17) -179.997 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) -0.0022 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 179.999 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) 179.9973 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) -0.0015 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) -179.9804 calculate D2E/DX2 analytically ! ! D35 D(17,11,12,13) 0.0119 calculate D2E/DX2 analytically ! ! D36 D(11,12,13,14) 120.9008 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,15) -120.8532 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,16) 0.0246 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 8 0 -0.000000 0.000000 1.442872 3 6 0 1.132677 0.000000 2.122941 4 6 0 2.423270 -0.000844 1.534392 5 6 0 3.531512 -0.000833 2.349234 6 6 0 3.399733 -0.000004 3.768137 7 6 0 2.090526 0.000796 4.345915 8 6 0 0.985633 0.000772 3.540307 9 1 0 -0.019601 0.001349 3.947317 10 1 0 1.983813 0.001426 5.425324 11 6 0 4.561507 -0.000027 4.541314 12 8 0 4.526057 0.000770 5.834813 13 6 0 5.757105 0.001148 6.610932 14 1 0 5.737014 0.897447 7.231553 15 1 0 5.737362 -0.894811 7.232069 16 1 0 6.625926 0.001110 5.948424 17 1 0 5.543767 -0.000601 4.063023 18 1 0 4.522782 -0.001532 1.903672 19 1 0 2.540953 -0.001582 0.458045 20 1 0 -1.051378 0.001148 -0.282126 21 1 0 0.491325 0.899954 -0.380876 22 1 0 0.489333 -0.901081 -0.380798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442872 0.000000 3 C 2.406208 1.321155 0.000000 4 C 2.868204 2.424997 1.418457 0.000000 5 C 4.241519 3.645967 2.409485 1.375561 0.000000 6 C 5.075140 4.118865 2.801109 2.437847 1.425009 7 C 4.822580 3.577423 2.420555 2.831144 2.462352 8 C 3.674949 2.317479 1.424974 2.467893 2.810722 9 H 3.947366 2.504522 2.157799 3.433632 3.894134 10 H 5.776647 4.449207 3.410303 3.915671 3.443502 11 C 6.436682 5.514317 4.195879 3.689666 2.422004 12 O 7.384460 6.306691 5.029217 4.786997 3.624691 13 C 8.766338 7.736479 6.444176 6.073361 4.807841 14 H 9.274379 8.199242 6.935650 6.651726 5.432143 15 H 9.274742 8.199562 6.935921 6.651759 5.432039 16 H 8.904305 8.012671 6.694035 6.094752 4.746533 17 H 6.873246 6.131765 4.818883 4.016401 2.643150 18 H 4.907089 4.546195 3.397189 2.131741 1.086803 19 H 2.581908 2.725129 2.180624 1.082762 2.134901 20 H 1.088574 2.020152 3.248761 3.920832 5.284595 21 H 1.093794 2.092218 2.736851 2.865677 4.184216 22 H 1.093801 2.092168 2.737617 2.866791 4.185496 6 7 8 9 10 6 C 0.000000 7 C 1.431032 0.000000 8 C 2.424827 1.367403 0.000000 9 H 3.424027 2.147445 1.084507 0.000000 10 H 2.179702 1.084672 2.132991 2.489613 0.000000 11 C 1.395536 2.478695 3.713339 4.619458 2.725066 12 O 2.353669 2.854581 4.218929 4.921957 2.575013 13 C 3.693059 4.309768 5.674123 6.361225 3.955174 14 H 4.273587 4.735796 6.083169 6.687886 4.260498 15 H 4.273642 4.736181 6.083593 6.688448 4.261068 16 H 3.893838 4.810186 6.132857 6.940279 4.671494 17 H 2.164218 3.464809 4.588008 5.564572 3.811711 18 H 2.176573 3.446799 3.897435 4.980937 4.341475 19 H 3.419680 3.913875 3.452443 4.327986 4.998427 20 H 6.018059 5.593776 4.331329 4.353476 6.464315 21 H 5.146171 5.070353 4.053215 4.449921 6.061917 22 H 5.147429 5.071391 4.053976 4.450390 6.062923 11 12 13 14 15 11 C 0.000000 12 O 1.293986 0.000000 13 C 2.390142 1.455280 0.000000 14 H 3.069961 2.054587 1.090379 0.000000 15 H 3.069762 2.054665 1.090387 1.792258 0.000000 16 H 2.498357 2.102940 1.092597 1.800001 1.799990 17 H 1.092518 2.043276 2.556825 3.299002 3.298475 18 H 2.637927 3.931144 4.866401 5.537945 5.537596 19 H 4.555845 5.731516 6.942742 7.543439 7.543361 20 H 7.400680 8.277967 9.688638 10.165677 10.166261 21 H 6.450140 7.464744 8.798959 9.244801 9.418016 22 H 6.451487 7.466077 8.800439 9.419169 9.246491 16 17 18 19 20 16 H 0.000000 17 H 2.173892 0.000000 18 H 4.558865 2.388558 0.000000 19 H 6.843338 4.691776 2.453056 0.000000 20 H 9.887404 7.897865 5.987402 3.667793 0.000000 21 H 8.860096 6.788698 4.720644 2.391136 1.788166 22 H 8.861759 6.790119 4.721938 2.392049 1.788169 21 22 21 H 0.000000 22 H 1.801037 0.000000 Stoichiometry C9H11O2(1+) Framework group C1[X(C9H11O2)] 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 -4.187215 0.360404 0.000548 2 8 0 -3.139891 -0.632063 -0.000186 3 6 0 -1.867153 -0.277677 -0.000126 4 6 0 -1.406634 1.063942 -0.000208 5 6 0 -0.052877 1.307890 -0.000214 6 6 0 0.886406 0.236256 -0.000154 7 6 0 0.405265 -1.111466 -0.000118 8 6 0 -0.939485 -1.359334 -0.000128 9 1 0 -1.335495 -2.368953 -0.000118 10 1 0 1.115364 -1.931388 -0.000075 11 6 0 2.246741 0.547719 -0.000154 12 8 0 3.161258 -0.367736 -0.000028 13 6 0 4.571378 -0.008014 0.000396 14 1 0 5.008153 -0.450032 0.896372 15 1 0 5.008547 -0.449041 -0.895886 16 1 0 4.688101 1.078330 0.001007 17 1 0 2.575208 1.589691 -0.000133 18 1 0 0.305543 2.333890 -0.000331 19 1 0 -2.106965 1.889720 -0.000356 20 1 0 -5.115181 -0.208693 0.001463 21 1 0 -4.125614 0.978471 0.900872 22 1 0 -4.127148 0.978070 -0.900164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4264015 0.4688841 0.4263000 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.8100252610 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= 187 RedAO= T EigKep= 4.58D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/513723/Gau-9478.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) = -499.767136441 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 187 NBasis= 187 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 187 NOA= 40 NOB= 40 NVA= 147 NVB= 147 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. CalDSu exits because no D1Ps are significant. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.52D-15 1.45D-09 XBig12= 4.55D+02 1.96D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.52D-15 1.45D-09 XBig12= 1.05D+02 1.75D+00. 66 vectors produced by pass 2 Test12= 8.52D-15 1.45D-09 XBig12= 8.05D-01 1.01D-01. 66 vectors produced by pass 3 Test12= 8.52D-15 1.45D-09 XBig12= 1.93D-03 5.56D-03. 66 vectors produced by pass 4 Test12= 8.52D-15 1.45D-09 XBig12= 2.62D-06 1.64D-04. 43 vectors produced by pass 5 Test12= 8.52D-15 1.45D-09 XBig12= 1.77D-09 6.06D-06. 3 vectors produced by pass 6 Test12= 8.52D-15 1.45D-09 XBig12= 1.04D-12 1.19D-07. 1 vectors produced by pass 7 Test12= 8.52D-15 1.45D-09 XBig12= 7.01D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 377 with 69 vectors. Isotropic polarizability for W= 0.000000 116.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.39418 -19.34806 -10.46586 -10.43236 -10.40328 Alpha occ. eigenvalues -- -10.37474 -10.37471 -10.36970 -10.36434 -10.35302 Alpha occ. eigenvalues -- -10.34814 -1.28034 -1.23568 -1.02721 -0.95610 Alpha occ. eigenvalues -- -0.92143 -0.89747 -0.86248 -0.80209 -0.77966 Alpha occ. eigenvalues -- -0.74539 -0.70003 -0.69697 -0.67452 -0.64619 Alpha occ. eigenvalues -- -0.63480 -0.61707 -0.60943 -0.59039 -0.58957 Alpha occ. eigenvalues -- -0.56261 -0.55420 -0.54930 -0.52729 -0.52676 Alpha occ. eigenvalues -- -0.51383 -0.48266 -0.47853 -0.42120 -0.39404 Alpha virt. eigenvalues -- -0.25087 -0.16036 -0.12028 -0.07825 -0.04593 Alpha virt. eigenvalues -- -0.03467 -0.02428 -0.01897 -0.00519 0.00715 Alpha virt. eigenvalues -- 0.00894 0.02200 0.02370 0.03439 0.04070 Alpha virt. eigenvalues -- 0.04378 0.06627 0.09037 0.10860 0.12991 Alpha virt. eigenvalues -- 0.16294 0.19763 0.21574 0.22894 0.31010 Alpha virt. eigenvalues -- 0.31904 0.33260 0.34661 0.36131 0.37115 Alpha virt. eigenvalues -- 0.38212 0.40161 0.40689 0.41118 0.41658 Alpha virt. eigenvalues -- 0.42526 0.43642 0.44464 0.44864 0.45935 Alpha virt. eigenvalues -- 0.50334 0.51088 0.52154 0.52491 0.56752 Alpha virt. eigenvalues -- 0.60048 0.62767 0.64026 0.66987 0.68340 Alpha virt. eigenvalues -- 0.69194 0.69216 0.69893 0.71721 0.72151 Alpha virt. eigenvalues -- 0.73240 0.74667 0.76576 0.79315 0.80147 Alpha virt. eigenvalues -- 0.81665 0.82227 0.82738 0.82931 0.87441 Alpha virt. eigenvalues -- 0.89570 0.89794 0.93080 0.99541 1.01925 Alpha virt. eigenvalues -- 1.05010 1.06933 1.07285 1.11974 1.13231 Alpha virt. eigenvalues -- 1.16655 1.20351 1.20476 1.21573 1.23032 Alpha virt. eigenvalues -- 1.28373 1.28752 1.29770 1.33228 1.33523 Alpha virt. eigenvalues -- 1.37785 1.43376 1.44226 1.53033 1.58218 Alpha virt. eigenvalues -- 1.61975 1.64191 1.70339 1.70406 1.72818 Alpha virt. eigenvalues -- 1.74073 1.75276 1.79853 1.80543 1.81524 Alpha virt. eigenvalues -- 1.82355 1.87058 1.89532 1.91397 1.91874 Alpha virt. eigenvalues -- 1.94971 1.96079 1.97665 1.99650 2.04576 Alpha virt. eigenvalues -- 2.06841 2.09862 2.09914 2.10269 2.14583 Alpha virt. eigenvalues -- 2.15414 2.16388 2.19407 2.23442 2.32917 Alpha virt. eigenvalues -- 2.34765 2.38277 2.41619 2.47655 2.50009 Alpha virt. eigenvalues -- 2.51884 2.53369 2.60200 2.62778 2.67023 Alpha virt. eigenvalues -- 2.74334 2.78851 2.82459 2.95348 3.07166 Alpha virt. eigenvalues -- 3.25273 3.80592 3.87375 3.92596 3.95980 Alpha virt. eigenvalues -- 4.02142 4.09009 4.11280 4.15524 4.22000 Alpha virt. eigenvalues -- 4.34212 4.59703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947960 0.211282 -0.038742 -0.004085 0.000298 0.000001 2 O 0.211282 8.114912 0.323779 -0.057785 0.004218 0.000073 3 C -0.038742 0.323779 4.476815 0.440566 -0.002938 -0.027330 4 C -0.004085 -0.057785 0.440566 5.070922 0.509669 -0.025418 5 C 0.000298 0.004218 -0.002938 0.509669 4.944608 0.475639 6 C 0.000001 0.000073 -0.027330 -0.025418 0.475639 4.760281 7 C -0.000145 0.003294 -0.017886 -0.031872 -0.043801 0.458128 8 C 0.004331 -0.055708 0.495874 -0.065646 -0.033806 -0.022806 9 H -0.000174 0.000033 -0.031809 0.005849 0.000112 0.003143 10 H 0.000002 -0.000051 0.003585 0.000007 0.004837 -0.039711 11 C -0.000000 -0.000001 0.000086 0.006441 -0.035958 0.452970 12 O 0.000000 -0.000000 0.000002 -0.000074 0.001689 -0.047680 13 C 0.000000 -0.000000 0.000000 0.000002 -0.000095 0.005420 14 H 0.000000 0.000000 -0.000000 -0.000000 0.000004 -0.000137 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000004 -0.000137 16 H 0.000000 0.000000 -0.000000 0.000000 -0.000010 0.000037 17 H 0.000000 -0.000000 -0.000016 0.000164 -0.003387 -0.048534 18 H -0.000005 -0.000049 0.002674 -0.028484 0.357711 -0.042655 19 H 0.006710 -0.006858 -0.038069 0.360360 -0.030368 0.002928 20 H 0.387459 -0.028276 0.002639 0.000151 0.000002 -0.000000 21 H 0.368612 -0.029015 -0.004826 0.003214 -0.000081 -0.000001 22 H 0.368637 -0.029023 -0.004814 0.003201 -0.000081 -0.000001 7 8 9 10 11 12 1 C -0.000145 0.004331 -0.000174 0.000002 -0.000000 0.000000 2 O 0.003294 -0.055708 0.000033 -0.000051 -0.000001 -0.000000 3 C -0.017886 0.495874 -0.031809 0.003585 0.000086 0.000002 4 C -0.031872 -0.065646 0.005849 0.000007 0.006441 -0.000074 5 C -0.043801 -0.033806 0.000112 0.004837 -0.035958 0.001689 6 C 0.458128 -0.022806 0.003143 -0.039711 0.452970 -0.047680 7 C 4.945084 0.534924 -0.032268 0.364449 -0.058507 0.001180 8 C 0.534924 4.967321 0.354584 -0.032388 0.006703 0.000426 9 H -0.032268 0.354584 0.500766 -0.004622 -0.000143 -0.000001 10 H 0.364449 -0.032388 -0.004622 0.506787 -0.010893 0.006686 11 C -0.058507 0.006703 -0.000143 -0.010893 4.836273 0.340182 12 O 0.001180 0.000426 -0.000001 0.006686 0.340182 7.989825 13 C -0.000137 -0.000000 -0.000000 -0.000209 -0.031151 0.198774 14 H 0.000001 -0.000000 0.000000 0.000002 0.000596 -0.027981 15 H 0.000001 -0.000000 0.000000 0.000002 0.000592 -0.027978 16 H 0.000064 0.000001 -0.000000 0.000015 -0.004804 -0.026721 17 H 0.005961 -0.000080 0.000002 0.000163 0.345136 -0.043451 18 H 0.004369 0.000251 0.000013 -0.000113 -0.006755 0.000066 19 H 0.000491 0.003525 -0.000103 0.000011 -0.000160 0.000000 20 H 0.000003 -0.000105 -0.000027 -0.000000 -0.000000 0.000000 21 H 0.000008 -0.000069 0.000022 -0.000000 -0.000000 0.000000 22 H 0.000008 -0.000070 0.000021 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 2 O -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000049 3 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000016 0.002674 4 C 0.000002 -0.000000 -0.000000 0.000000 0.000164 -0.028484 5 C -0.000095 0.000004 0.000004 -0.000010 -0.003387 0.357711 6 C 0.005420 -0.000137 -0.000137 0.000037 -0.048534 -0.042655 7 C -0.000137 0.000001 0.000001 0.000064 0.005961 0.004369 8 C -0.000000 -0.000000 -0.000000 0.000001 -0.000080 0.000251 9 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000013 10 H -0.000209 0.000002 0.000002 0.000015 0.000163 -0.000113 11 C -0.031151 0.000596 0.000592 -0.004804 0.345136 -0.006755 12 O 0.198774 -0.027981 -0.027978 -0.026721 -0.043451 0.000066 13 C 4.955772 0.379265 0.379254 0.363938 -0.007678 -0.000002 14 H 0.379265 0.470501 -0.026471 -0.025513 0.000005 0.000000 15 H 0.379254 -0.026471 0.470524 -0.025518 0.000006 0.000000 16 H 0.363938 -0.025513 -0.025518 0.511502 0.012220 0.000000 17 H -0.007678 0.000005 0.000006 0.012220 0.524208 0.005958 18 H -0.000002 0.000000 0.000000 0.000000 0.005958 0.520828 19 H -0.000000 0.000000 0.000000 0.000000 -0.000006 -0.004434 20 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000002 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000002 19 20 21 22 1 C 0.006710 0.387459 0.368612 0.368637 2 O -0.006858 -0.028276 -0.029015 -0.029023 3 C -0.038069 0.002639 -0.004826 -0.004814 4 C 0.360360 0.000151 0.003214 0.003201 5 C -0.030368 0.000002 -0.000081 -0.000081 6 C 0.002928 -0.000000 -0.000001 -0.000001 7 C 0.000491 0.000003 0.000008 0.000008 8 C 0.003525 -0.000105 -0.000069 -0.000070 9 H -0.000103 -0.000027 0.000022 0.000021 10 H 0.000011 -0.000000 -0.000000 -0.000000 11 C -0.000160 -0.000000 -0.000000 -0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 -0.000000 -0.000000 17 H -0.000006 -0.000000 0.000000 0.000000 18 H -0.004434 -0.000000 0.000002 0.000002 19 H 0.511801 -0.000086 0.001286 0.001285 20 H -0.000086 0.465978 -0.025337 -0.025344 21 H 0.001286 -0.025337 0.529550 -0.036681 22 H 0.001285 -0.025344 -0.036681 0.529504 Mulliken charges: 1 1 C -0.252141 2 O -0.450825 3 C 0.420409 4 C -0.187183 5 C -0.148266 6 C 0.095790 7 C -0.133352 8 C -0.157261 9 H 0.204602 10 H 0.201440 11 C 0.159392 12 O -0.364943 13 C -0.243150 14 H 0.229730 15 H 0.229723 16 H 0.194788 17 H 0.209329 18 H 0.190622 19 H 0.191685 20 H 0.222942 21 H 0.193317 22 H 0.193353 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.357471 2 O -0.450825 3 C 0.420409 4 C 0.004502 5 C 0.042356 6 C 0.095790 7 C 0.068089 8 C 0.047341 11 C 0.368720 12 O -0.364943 13 C 0.411090 APT charges: 1 1 C 0.581982 2 O -1.073668 3 C 1.055735 4 C -0.407540 5 C 0.402575 6 C -0.710483 7 C 0.269090 8 C -0.354166 9 H 0.088598 10 H 0.080129 11 C 1.221515 12 O -1.029696 13 C 0.625910 14 H 0.016619 15 H 0.016599 16 H -0.003462 17 H 0.060387 18 H 0.062114 19 H 0.077501 20 H 0.040882 21 H -0.010317 22 H -0.010305 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.602243 2 O -1.073668 3 C 1.055735 4 C -0.330039 5 C 0.464689 6 C -0.710483 7 C 0.349219 8 C -0.265568 11 C 1.281902 12 O -1.029696 13 C 0.655666 Electronic spatial extent (au): = 2517.3776 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3403 Y= 2.4479 Z= 0.0012 Tot= 4.1412 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2381 YY= -52.1773 ZZ= -63.5389 XY= -0.8177 XZ= -0.0013 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.7308 YY= -13.6846 ZZ= -25.0462 XY= -0.8177 XZ= -0.0013 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.3912 YYY= -0.3939 ZZZ= 0.0012 XYY= 3.5087 XXY= 23.3687 XXZ= 0.0328 XZZ= 3.9315 YZZ= -1.3037 YYZ= -0.0003 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1411.1195 YYYY= -312.2121 ZZZZ= -72.5420 XXXY= -41.3891 XXXZ= -0.0315 YYYX= 9.9128 YYYZ= -0.0027 ZZZX= 0.0037 ZZZY= -0.0004 XXYY= -480.2522 XXZZ= -445.9633 YYZZ= -76.9723 XXYZ= -0.0196 YYXZ= 0.0075 ZZXY= -6.3868 N-N= 5.738100252610D+02 E-N=-2.296626593624D+03 KE= 4.950660959459D+02 Exact polarizability: 210.943 2.264 91.310 0.000 -0.003 45.937 Approx polarizability: 348.132 13.424 149.743 0.002 -0.003 67.090 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 --- -5.3433 0.0005 0.0005 0.0011 0.5462 0.6822 Low frequencies --- 56.3333 69.2846 122.2532 Diagonal vibrational polarizability: 52.1659381 4.1859430 41.1624728 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 -- 56.3333 69.2795 122.2532 Red. masses -- 2.6912 1.2196 3.8545 Frc consts -- 0.0050 0.0034 0.0339 IR Inten -- 2.7793 0.0080 0.7923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.21 0.00 -0.00 0.06 0.03 0.18 0.00 2 8 -0.00 0.00 0.06 0.00 -0.00 0.02 -0.06 0.07 -0.00 3 6 -0.00 -0.00 -0.04 0.00 0.00 -0.02 -0.04 -0.03 -0.00 4 6 0.00 -0.00 -0.07 -0.00 0.00 -0.05 0.04 -0.05 -0.00 5 6 0.00 -0.00 -0.11 -0.00 0.00 -0.06 0.04 -0.13 0.00 6 6 -0.00 -0.00 -0.12 -0.00 0.00 -0.04 -0.00 -0.17 0.00 7 6 -0.00 -0.00 -0.13 0.00 0.00 -0.02 -0.07 -0.15 -0.00 8 6 -0.00 -0.00 -0.10 0.00 0.00 -0.02 -0.09 -0.08 -0.00 9 1 -0.00 -0.00 -0.10 0.00 0.00 0.00 -0.14 -0.06 -0.00 10 1 -0.00 -0.00 -0.15 0.00 0.00 -0.01 -0.11 -0.19 -0.00 11 6 -0.00 -0.00 -0.05 0.00 0.00 -0.00 -0.02 -0.10 0.00 12 8 0.00 0.00 0.02 -0.00 -0.00 0.06 0.10 0.03 0.00 13 6 -0.00 0.00 0.21 -0.00 -0.00 0.03 0.04 0.30 -0.00 14 1 -0.18 0.27 0.43 0.11 -0.47 -0.26 0.13 0.38 0.00 15 1 0.18 -0.27 0.43 -0.11 0.47 -0.26 0.13 0.38 -0.00 16 1 -0.00 0.00 -0.10 -0.00 -0.00 0.59 -0.17 0.32 -0.00 17 1 -0.00 -0.00 -0.03 0.00 0.00 -0.01 -0.14 -0.06 -0.00 18 1 0.00 -0.00 -0.12 -0.00 0.00 -0.08 0.10 -0.15 0.00 19 1 -0.00 -0.00 -0.04 -0.00 -0.00 -0.07 0.08 -0.01 0.00 20 1 0.00 -0.00 0.31 0.00 -0.00 0.12 -0.02 0.27 -0.00 21 1 0.11 -0.02 0.21 0.05 0.01 0.05 0.10 0.17 0.00 22 1 -0.11 0.02 0.21 -0.05 -0.01 0.05 0.10 0.17 0.00 4 5 6 A A A Frequencies -- 128.5902 168.0560 189.1504 Red. masses -- 3.2238 4.0783 1.3094 Frc consts -- 0.0314 0.0679 0.0276 IR Inten -- 0.1018 12.2948 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.18 -0.00 -0.00 -0.12 -0.00 -0.00 -0.03 2 8 0.00 0.00 -0.15 0.00 -0.00 0.19 -0.00 0.00 0.06 3 6 0.00 0.00 -0.12 0.00 0.00 0.07 -0.00 0.00 -0.02 4 6 -0.00 0.00 -0.12 -0.00 0.00 0.09 0.00 0.00 -0.06 5 6 -0.00 0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.00 0.03 6 6 -0.00 0.00 0.10 0.00 0.00 -0.10 0.00 -0.00 0.06 7 6 0.00 0.00 0.08 0.00 0.00 -0.19 -0.00 -0.00 -0.02 8 6 0.00 0.00 -0.06 0.00 0.00 -0.11 -0.00 0.00 -0.04 9 1 0.00 0.00 -0.08 0.00 0.00 -0.19 -0.00 0.00 -0.07 10 1 0.00 0.00 0.17 0.00 0.00 -0.33 -0.00 -0.00 -0.03 11 6 -0.00 0.00 0.10 0.00 0.00 -0.02 0.00 -0.00 0.09 12 8 -0.00 -0.00 0.18 -0.00 -0.00 0.31 0.00 -0.00 -0.05 13 6 0.00 -0.00 -0.18 0.00 -0.00 -0.12 0.00 0.00 -0.01 14 1 0.19 0.21 -0.17 0.23 0.18 -0.14 -0.02 0.01 -0.00 15 1 -0.19 -0.21 -0.17 -0.23 -0.18 -0.14 0.02 -0.01 -0.00 16 1 0.00 0.00 -0.46 0.00 0.00 -0.37 -0.00 0.00 -0.02 17 1 0.00 0.00 -0.01 0.00 -0.00 -0.19 -0.00 -0.00 0.20 18 1 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.00 -0.00 0.06 19 1 -0.00 0.00 -0.21 -0.00 0.00 0.20 0.00 0.00 -0.12 20 1 0.00 -0.00 0.30 -0.00 0.00 -0.15 0.00 -0.00 0.51 21 1 0.19 -0.12 0.25 -0.13 0.16 -0.22 0.26 0.40 -0.32 22 1 -0.19 0.12 0.25 0.13 -0.16 -0.22 -0.27 -0.40 -0.32 7 8 9 A A A Frequencies -- 237.2534 238.8547 326.9074 Red. masses -- 2.3019 3.3570 4.6742 Frc consts -- 0.0763 0.1128 0.2943 IR Inten -- 0.0871 3.4028 15.1054 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.25 0.21 0.00 -0.12 0.09 0.00 2 8 0.00 -0.00 0.17 0.01 -0.05 -0.01 -0.18 -0.01 -0.00 3 6 0.00 -0.01 -0.03 0.03 -0.13 0.00 -0.14 -0.09 0.00 4 6 -0.00 -0.01 -0.17 -0.05 -0.11 0.01 -0.07 -0.12 0.00 5 6 -0.00 -0.00 -0.03 -0.08 -0.00 0.00 -0.06 -0.06 -0.00 6 6 -0.00 0.00 0.07 -0.05 0.05 -0.01 0.06 0.02 -0.00 7 6 0.00 0.00 -0.03 0.05 0.01 0.00 -0.02 0.03 -0.00 8 6 0.00 -0.01 -0.06 0.07 -0.10 0.00 -0.04 -0.03 0.00 9 1 0.01 -0.01 -0.07 0.14 -0.13 0.00 0.06 -0.07 0.00 10 1 0.01 0.00 -0.03 0.12 0.07 0.00 -0.04 0.01 -0.00 11 6 -0.00 0.00 0.18 -0.07 0.09 -0.01 0.10 0.12 0.00 12 8 -0.01 0.00 -0.06 -0.11 0.06 0.00 0.17 0.18 0.00 13 6 -0.00 -0.00 -0.03 -0.09 -0.05 0.00 0.27 -0.15 0.00 14 1 -0.01 0.01 -0.02 -0.12 -0.09 0.00 0.14 -0.28 -0.00 15 1 0.00 -0.02 -0.02 -0.13 -0.08 0.00 0.14 -0.28 0.00 16 1 -0.00 -0.00 -0.06 -0.01 -0.06 0.00 0.56 -0.18 0.00 17 1 -0.00 0.00 0.41 -0.05 0.08 -0.03 0.03 0.15 0.00 18 1 -0.01 0.00 -0.02 -0.14 0.02 0.00 -0.17 -0.03 -0.00 19 1 -0.00 -0.01 -0.24 -0.09 -0.16 0.02 -0.05 -0.10 0.00 20 1 0.00 0.02 -0.51 0.10 0.45 0.04 -0.17 0.17 0.00 21 1 -0.32 -0.22 0.17 0.44 0.21 -0.01 -0.06 0.09 0.00 22 1 0.36 0.24 0.17 0.38 0.17 -0.01 -0.07 0.09 -0.00 10 11 12 A A A Frequencies -- 354.6858 418.9088 434.3877 Red. masses -- 3.2712 4.4354 3.0334 Frc consts -- 0.2425 0.4586 0.3372 IR Inten -- 7.0675 2.4571 0.9128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.02 -0.05 -0.00 -0.00 -0.00 0.01 2 8 0.00 0.00 -0.12 0.10 0.10 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.09 0.08 0.08 0.00 0.00 0.00 -0.06 4 6 0.00 0.00 0.01 0.09 0.05 0.00 0.00 0.00 -0.22 5 6 0.00 -0.00 -0.05 0.10 -0.12 -0.00 0.00 -0.00 0.26 6 6 -0.00 -0.00 -0.19 -0.03 -0.17 0.00 -0.00 -0.00 0.04 7 6 0.00 -0.00 -0.19 0.00 -0.20 0.00 -0.00 -0.00 -0.13 8 6 0.00 -0.00 0.25 -0.02 -0.04 -0.00 -0.00 0.00 0.15 9 1 -0.00 -0.00 0.45 -0.19 0.03 -0.00 -0.00 0.00 0.27 10 1 0.00 -0.00 -0.30 -0.04 -0.24 0.00 -0.00 -0.00 -0.36 11 6 -0.00 0.00 0.20 -0.13 0.16 0.00 -0.00 0.00 -0.14 12 8 -0.00 0.00 -0.00 -0.09 0.26 -0.00 -0.00 0.00 0.04 13 6 -0.00 0.00 -0.04 -0.05 -0.11 -0.00 -0.00 -0.00 0.02 14 1 0.05 0.04 -0.04 -0.18 -0.25 -0.01 -0.01 -0.00 0.02 15 1 -0.05 -0.04 -0.04 -0.18 -0.25 0.01 0.01 0.00 0.02 16 1 -0.00 0.00 -0.11 0.29 -0.14 0.00 0.00 -0.00 0.03 17 1 -0.00 0.00 0.67 -0.31 0.22 0.00 -0.00 0.00 -0.35 18 1 0.00 -0.00 -0.03 0.25 -0.17 -0.00 0.00 -0.00 0.61 19 1 0.00 -0.00 -0.02 0.13 0.09 0.00 0.00 0.00 -0.33 20 1 0.00 -0.00 0.09 0.07 -0.19 -0.00 0.00 -0.00 -0.03 21 1 0.09 -0.03 0.02 -0.12 -0.04 0.00 -0.02 -0.03 0.03 22 1 -0.09 0.03 0.02 -0.12 -0.04 0.00 0.02 0.03 0.03 13 14 15 A A A Frequencies -- 481.1073 526.2013 600.3676 Red. masses -- 4.3463 2.3899 5.2747 Frc consts -- 0.5927 0.3899 1.1202 IR Inten -- 14.7864 12.7204 15.2499 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.09 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 2 8 0.06 -0.19 0.00 0.00 -0.00 -0.07 -0.16 -0.20 -0.00 3 6 -0.05 0.13 -0.00 0.00 0.00 0.23 -0.16 0.08 0.00 4 6 -0.11 0.17 0.00 -0.00 0.00 -0.01 0.03 0.03 0.00 5 6 -0.06 0.01 0.00 -0.00 0.00 -0.07 0.11 -0.22 -0.00 6 6 -0.08 -0.05 -0.00 -0.00 0.00 0.23 0.19 -0.07 0.00 7 6 -0.16 -0.02 0.00 -0.00 -0.00 -0.10 0.14 -0.01 -0.00 8 6 -0.15 0.13 0.00 -0.00 0.00 0.02 0.07 0.27 0.00 9 1 -0.31 0.19 0.00 -0.00 0.00 -0.37 0.10 0.26 -0.00 10 1 -0.23 -0.09 0.00 -0.00 -0.00 -0.55 -0.05 -0.17 -0.00 11 6 -0.04 -0.06 0.00 -0.00 -0.00 -0.03 0.10 0.11 0.00 12 8 0.08 0.04 0.00 0.00 0.00 -0.01 -0.07 -0.01 0.00 13 6 0.14 -0.03 0.00 0.00 -0.00 0.01 -0.18 0.01 -0.00 14 1 0.09 -0.08 0.00 -0.03 -0.01 0.01 -0.13 0.05 -0.00 15 1 0.09 -0.08 -0.00 0.03 0.01 0.01 -0.13 0.05 0.00 16 1 0.22 -0.03 0.00 0.00 -0.00 0.03 -0.23 0.01 -0.00 17 1 -0.12 -0.03 0.00 -0.00 -0.00 -0.23 0.16 0.09 -0.00 18 1 0.03 -0.02 0.00 -0.00 -0.00 -0.45 0.15 -0.23 -0.00 19 1 -0.04 0.23 0.00 -0.00 -0.00 -0.42 0.29 0.25 -0.00 20 1 0.12 0.14 0.00 0.00 -0.00 0.00 -0.17 0.29 0.00 21 1 0.40 -0.10 -0.01 0.03 -0.03 0.02 0.18 0.01 -0.00 22 1 0.40 -0.10 0.01 -0.03 0.03 0.02 0.18 0.01 0.00 16 17 18 A A A Frequencies -- 634.8877 735.0522 789.9419 Red. masses -- 6.8648 4.0046 4.8867 Frc consts -- 1.6303 1.2748 1.7966 IR Inten -- 9.3722 0.5761 1.5872 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.00 0.00 -0.00 -0.00 -0.14 0.09 0.00 2 8 -0.07 -0.12 0.00 0.00 0.00 -0.05 -0.13 -0.19 -0.00 3 6 -0.04 -0.10 0.00 -0.00 0.00 0.31 -0.00 -0.01 0.00 4 6 0.35 -0.13 0.00 -0.00 -0.00 -0.13 0.08 0.18 -0.00 5 6 0.31 0.18 -0.00 -0.00 -0.00 0.18 0.12 0.24 0.00 6 6 0.06 0.09 0.00 0.00 -0.00 -0.28 -0.15 -0.04 -0.00 7 6 -0.29 0.16 -0.00 -0.00 0.00 0.17 0.16 -0.10 0.00 8 6 -0.25 -0.13 0.00 -0.00 0.00 -0.14 0.14 -0.06 0.00 9 1 -0.13 -0.18 -0.00 -0.00 0.00 -0.48 0.15 -0.07 -0.00 10 1 -0.30 0.16 -0.00 -0.00 -0.00 0.21 0.35 0.07 -0.00 11 6 0.04 0.07 0.00 0.00 0.00 -0.00 -0.18 -0.13 0.00 12 8 -0.04 0.06 0.00 -0.00 -0.00 0.01 -0.01 0.04 -0.00 13 6 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 0.00 0.00 14 1 -0.09 -0.01 -0.00 0.02 0.01 -0.01 0.02 -0.06 0.00 15 1 -0.09 -0.01 0.00 -0.02 -0.01 -0.01 0.02 -0.06 -0.00 16 1 -0.04 -0.01 -0.00 -0.00 0.00 -0.02 0.17 -0.01 0.00 17 1 0.05 0.07 -0.00 0.00 0.00 0.24 -0.31 -0.10 -0.00 18 1 0.22 0.21 -0.00 -0.00 -0.00 0.11 0.36 0.16 0.00 19 1 0.36 -0.12 0.00 -0.00 -0.00 -0.61 0.07 0.18 -0.00 20 1 -0.05 0.08 0.00 0.00 0.00 -0.01 -0.27 0.30 0.00 21 1 0.13 -0.06 -0.01 0.02 -0.03 0.01 0.05 0.06 0.00 22 1 0.13 -0.06 0.01 -0.02 0.03 0.01 0.05 0.06 -0.00 19 20 21 A A A Frequencies -- 820.4831 867.2358 871.3419 Red. masses -- 1.2912 1.6821 5.0180 Frc consts -- 0.5122 0.7454 2.2447 IR Inten -- 4.5587 58.1476 43.8638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.00 2 8 0.00 0.00 -0.01 0.00 0.00 -0.04 0.02 0.05 0.00 3 6 -0.00 -0.00 0.04 -0.00 -0.00 0.16 -0.01 -0.02 -0.00 4 6 -0.00 -0.00 -0.09 0.00 -0.00 -0.08 0.12 -0.22 0.00 5 6 -0.00 -0.00 -0.09 0.00 -0.00 -0.04 0.04 -0.15 0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.13 -0.05 -0.00 7 6 -0.00 0.00 0.07 0.00 0.00 -0.09 -0.01 0.26 0.00 8 6 -0.00 0.00 0.05 0.00 0.00 -0.11 0.08 0.27 0.00 9 1 0.00 0.00 -0.43 0.00 0.00 0.64 0.34 0.18 -0.00 10 1 -0.00 -0.00 -0.35 0.00 0.00 0.54 0.00 0.29 -0.00 11 6 -0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.23 -0.19 -0.00 12 8 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.05 0.04 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 0.02 0.00 14 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.09 0.00 15 1 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.09 -0.00 16 1 -0.00 0.00 0.00 0.00 0.00 0.01 0.22 0.01 0.00 17 1 0.00 -0.00 -0.06 -0.00 -0.00 -0.13 -0.47 -0.12 0.00 18 1 -0.00 0.00 0.52 0.00 -0.00 0.26 0.00 -0.16 -0.00 19 1 -0.00 0.00 0.63 0.00 -0.00 0.39 0.20 -0.16 -0.00 20 1 0.00 -0.00 0.03 0.00 -0.00 0.02 0.07 -0.09 -0.00 21 1 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.00 22 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.00 22 23 24 A A A Frequencies -- 968.5902 971.5878 1001.5761 Red. masses -- 7.1532 1.3246 1.3554 Frc consts -- 3.9540 0.7367 0.8011 IR Inten -- 101.3027 0.9202 1.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 4 6 0.05 -0.02 0.00 -0.00 0.00 0.10 0.00 -0.00 -0.02 5 6 0.04 -0.06 -0.00 -0.00 0.00 -0.10 -0.00 0.00 0.04 6 6 -0.02 0.06 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.03 7 6 0.01 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.11 8 6 -0.03 -0.03 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.10 9 1 -0.16 0.02 0.00 0.00 0.00 0.07 -0.00 0.00 -0.56 10 1 0.01 -0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.63 11 6 -0.05 0.27 0.00 0.00 -0.00 0.09 -0.00 -0.00 0.09 12 8 -0.38 -0.22 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 13 6 0.45 0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.37 0.19 0.08 -0.03 -0.01 0.01 -0.03 -0.00 0.01 15 1 0.37 0.19 -0.08 0.03 0.01 0.01 0.03 0.00 0.01 16 1 -0.02 0.11 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.02 17 1 0.14 0.21 -0.00 -0.00 -0.00 -0.44 0.00 -0.00 -0.46 18 1 0.06 -0.07 0.00 0.00 0.00 0.66 -0.00 0.00 -0.16 19 1 0.15 0.06 -0.00 -0.00 -0.00 -0.58 -0.00 -0.00 0.11 20 1 -0.02 0.02 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.00 21 1 0.03 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 22 1 0.03 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 1006.9549 1010.2829 1026.4422 Red. masses -- 2.7285 1.4195 7.5485 Frc consts -- 1.6300 0.8536 4.6857 IR Inten -- 0.9333 1.9298 89.0774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.33 0.33 0.00 2 8 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.32 -0.31 -0.00 3 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.24 0.01 0.00 4 6 0.05 -0.19 0.00 -0.00 0.00 0.03 -0.01 -0.02 -0.00 5 6 -0.01 0.19 -0.00 0.00 -0.00 -0.07 -0.05 -0.11 0.00 6 6 -0.01 0.00 0.00 -0.00 0.00 0.07 0.02 0.00 -0.00 7 6 0.06 -0.19 0.00 -0.00 0.00 -0.06 -0.16 0.08 -0.00 8 6 -0.02 0.20 -0.00 0.00 -0.00 0.05 -0.04 0.05 -0.00 9 1 -0.37 0.34 0.00 0.00 -0.00 -0.35 -0.29 0.16 -0.00 10 1 -0.17 -0.40 -0.00 0.00 0.00 0.44 -0.29 -0.02 0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.14 0.02 0.04 0.00 12 8 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.01 -0.00 13 6 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 14 1 0.00 0.00 -0.00 0.04 0.01 -0.01 0.03 0.02 0.00 15 1 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.03 0.02 -0.00 16 1 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.03 0.00 -0.00 17 1 0.03 -0.01 0.00 -0.00 0.00 0.66 0.03 0.04 -0.00 18 1 -0.29 0.30 0.00 0.00 0.00 0.40 -0.09 -0.10 -0.00 19 1 -0.22 -0.43 -0.00 0.00 -0.00 -0.20 -0.11 -0.11 0.00 20 1 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.18 0.11 0.00 21 1 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.21 0.21 0.05 22 1 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.21 0.21 -0.05 28 29 30 A A A Frequencies -- 1160.7617 1173.8265 1178.5966 Red. masses -- 1.3093 1.2632 1.2533 Frc consts -- 1.0394 1.0255 1.0258 IR Inten -- 5.3441 0.9145 0.3465 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.00 0.00 -0.13 -0.00 -0.00 -0.00 2 8 -0.00 -0.00 -0.00 0.00 -0.00 0.06 0.00 0.00 0.00 3 6 -0.00 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.06 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.03 0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.04 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 0.04 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.57 -0.16 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 10 1 -0.47 -0.33 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 11 6 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 8 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 13 6 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.13 14 1 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.64 -0.04 0.16 15 1 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.65 0.04 0.16 16 1 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.30 17 1 -0.04 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.07 18 1 0.32 -0.04 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 19 1 -0.33 -0.18 0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 20 1 0.12 -0.12 -0.00 0.00 -0.00 0.29 0.00 -0.00 0.00 21 1 -0.11 0.01 0.02 0.44 -0.48 0.16 0.00 -0.01 0.00 22 1 -0.10 0.01 -0.02 -0.44 0.48 0.16 -0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1186.1962 1210.4376 1214.7329 Red. masses -- 1.3454 1.2064 1.2628 Frc consts -- 1.1154 1.0414 1.0978 IR Inten -- 70.9246 182.3611 54.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.06 0.05 -0.00 -0.07 -0.09 0.00 2 8 -0.00 -0.00 -0.00 -0.04 -0.03 -0.00 0.00 0.05 -0.00 3 6 0.01 0.01 -0.00 0.01 -0.02 0.00 0.06 0.02 -0.00 4 6 -0.02 0.00 -0.00 -0.04 -0.00 0.00 -0.04 -0.02 0.00 5 6 0.00 -0.01 -0.00 0.05 -0.01 0.00 0.02 -0.01 0.00 6 6 0.04 0.02 -0.00 -0.02 -0.01 -0.00 -0.01 -0.02 0.00 7 6 0.01 -0.01 0.00 0.03 0.03 -0.00 -0.01 0.03 0.00 8 6 -0.01 -0.02 -0.00 -0.03 0.01 -0.00 0.00 0.01 0.00 9 1 -0.07 0.01 -0.00 -0.38 0.14 0.00 -0.09 0.05 -0.00 10 1 -0.03 -0.04 -0.00 0.30 0.26 0.00 0.04 0.08 -0.00 11 6 0.04 -0.05 0.00 0.02 0.01 0.00 0.02 0.01 0.00 12 8 -0.05 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.34 -0.32 -0.07 -0.01 0.01 0.01 -0.00 0.01 0.00 15 1 -0.33 -0.32 0.07 -0.01 0.01 -0.01 -0.00 0.01 -0.00 16 1 0.69 0.07 0.00 -0.03 0.00 -0.00 -0.02 0.00 -0.00 17 1 0.19 -0.11 0.00 0.09 -0.01 0.00 0.05 -0.00 -0.00 18 1 -0.03 0.01 -0.00 0.47 -0.16 0.00 0.34 -0.12 -0.00 19 1 -0.02 0.00 0.00 -0.31 -0.23 0.00 -0.39 -0.32 0.00 20 1 -0.01 0.01 -0.00 0.25 -0.25 -0.00 -0.40 0.45 0.00 21 1 -0.00 0.00 -0.00 -0.25 0.02 0.05 0.32 -0.02 -0.07 22 1 -0.00 0.00 0.00 -0.25 0.02 -0.05 0.32 -0.02 0.07 34 35 36 A A A Frequencies -- 1306.6840 1345.6434 1373.9762 Red. masses -- 1.8189 1.5810 2.1378 Frc consts -- 1.8298 1.6867 2.3778 IR Inten -- 0.3034 32.1379 907.6405 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.06 -0.03 -0.00 2 8 -0.03 -0.00 0.00 0.05 -0.03 -0.00 -0.12 -0.03 -0.00 3 6 0.03 -0.00 -0.00 -0.09 0.14 0.00 0.16 0.11 0.00 4 6 -0.02 0.06 -0.00 0.01 -0.04 -0.00 0.05 0.03 0.00 5 6 0.02 0.02 -0.00 0.05 0.00 0.00 -0.00 -0.07 0.00 6 6 0.20 -0.10 0.00 -0.03 -0.06 0.00 -0.06 0.01 0.00 7 6 0.02 0.07 -0.00 -0.04 -0.07 0.00 -0.03 0.00 -0.00 8 6 -0.03 -0.03 0.00 -0.04 0.01 -0.00 0.03 -0.03 -0.00 9 1 -0.21 0.04 -0.00 0.56 -0.22 0.00 0.14 -0.06 -0.00 10 1 0.11 0.15 -0.00 0.47 0.38 0.00 -0.14 -0.08 0.00 11 6 -0.01 -0.05 0.00 0.01 0.04 -0.00 0.05 -0.08 0.00 12 8 -0.06 0.01 -0.00 0.01 -0.02 0.00 -0.05 0.09 -0.00 13 6 0.03 -0.00 0.00 -0.01 0.01 -0.00 0.04 -0.02 0.00 14 1 -0.02 -0.01 0.02 -0.00 -0.02 -0.02 -0.06 0.06 0.09 15 1 -0.02 -0.01 -0.02 -0.00 -0.02 0.02 -0.06 0.06 -0.09 16 1 -0.08 0.01 -0.00 0.08 0.00 0.00 -0.24 0.01 -0.00 17 1 -0.63 0.14 -0.00 0.08 0.02 0.00 0.54 -0.24 0.00 18 1 -0.52 0.22 -0.00 -0.24 0.10 -0.00 -0.43 0.07 -0.00 19 1 -0.29 -0.15 0.00 -0.25 -0.27 0.00 -0.17 -0.17 -0.00 20 1 -0.01 0.03 0.00 0.03 -0.04 0.00 -0.06 0.16 -0.00 21 1 -0.04 -0.00 0.00 0.02 -0.02 0.03 -0.26 0.06 -0.02 22 1 -0.04 -0.00 -0.00 0.02 -0.02 -0.03 -0.26 0.06 0.02 37 38 39 A A A Frequencies -- 1391.1268 1409.2285 1479.2672 Red. masses -- 3.6626 3.0129 1.2270 Frc consts -- 4.1762 3.5253 1.5819 IR Inten -- 19.4872 76.8973 201.3296 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.00 0.03 0.01 -0.00 -0.02 0.03 0.00 2 8 -0.13 -0.01 0.00 -0.03 -0.03 -0.00 -0.01 0.01 0.00 3 6 0.19 -0.03 -0.00 -0.03 0.22 0.00 -0.03 -0.01 0.00 4 6 0.12 0.07 0.00 -0.03 -0.07 0.00 0.03 0.04 -0.00 5 6 -0.09 -0.03 0.00 0.09 -0.10 0.00 0.02 -0.03 0.00 6 6 -0.11 -0.10 -0.00 0.03 0.26 -0.00 0.02 -0.01 0.00 7 6 -0.04 0.03 -0.00 -0.00 -0.04 -0.00 0.02 0.03 -0.00 8 6 0.01 0.05 0.00 0.08 -0.12 -0.00 0.01 -0.02 0.00 9 1 0.07 0.04 -0.00 -0.11 -0.05 0.00 -0.13 0.03 0.00 10 1 -0.02 0.06 -0.00 -0.33 -0.33 0.00 -0.09 -0.06 -0.00 11 6 -0.02 0.22 -0.00 -0.08 -0.02 -0.00 -0.07 -0.01 -0.00 12 8 0.13 -0.17 0.00 0.06 -0.04 0.00 -0.02 0.02 -0.00 13 6 -0.10 0.04 -0.00 -0.03 0.00 -0.00 -0.07 -0.02 -0.00 14 1 0.16 -0.09 -0.18 0.07 -0.04 -0.06 0.39 0.18 -0.11 15 1 0.16 -0.09 0.18 0.07 -0.04 0.06 0.39 0.18 0.12 16 1 0.46 -0.01 0.00 0.08 -0.01 -0.00 0.44 -0.06 0.00 17 1 -0.35 0.33 -0.00 -0.61 0.14 -0.00 0.34 -0.16 0.00 18 1 -0.17 -0.01 0.00 0.09 -0.10 0.00 -0.17 0.04 0.00 19 1 -0.04 -0.08 -0.00 -0.23 -0.25 0.00 -0.19 -0.13 0.00 20 1 -0.09 0.18 -0.00 0.03 0.02 -0.00 0.09 -0.15 0.00 21 1 -0.23 0.05 -0.03 -0.11 -0.03 0.04 0.15 -0.15 0.10 22 1 -0.23 0.05 0.03 -0.11 -0.03 -0.04 0.15 -0.15 -0.10 40 41 42 A A A Frequencies -- 1495.1789 1498.4507 1516.0221 Red. masses -- 1.0457 1.2766 1.4464 Frc consts -- 1.3773 1.6888 1.9587 IR Inten -- 10.0939 11.6645 95.9538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.05 -0.06 -0.00 0.05 0.02 -0.00 2 8 -0.00 0.00 -0.00 0.04 -0.01 -0.00 0.05 0.00 -0.00 3 6 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.03 -0.03 -0.00 4 6 0.00 0.00 -0.00 -0.07 -0.05 0.00 0.06 0.02 0.00 5 6 0.00 -0.00 0.00 0.03 0.03 -0.00 -0.08 -0.01 0.00 6 6 -0.00 -0.00 0.00 0.05 -0.00 0.00 0.04 0.04 -0.00 7 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.07 -0.01 0.00 8 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.11 0.02 0.00 9 1 -0.00 0.00 0.00 0.03 -0.01 -0.00 0.15 -0.09 -0.00 10 1 -0.00 -0.00 -0.00 0.07 0.06 0.00 0.05 -0.05 -0.00 11 6 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.02 -0.02 -0.00 12 8 0.00 0.00 -0.01 -0.03 0.02 -0.00 -0.01 0.01 -0.00 13 6 0.00 0.00 -0.06 -0.04 -0.01 -0.00 0.00 -0.01 -0.00 14 1 0.22 0.43 0.07 0.25 0.10 -0.08 -0.02 0.07 0.05 15 1 -0.22 -0.43 0.07 0.25 0.10 0.08 -0.02 0.07 -0.05 16 1 -0.00 -0.00 0.72 0.27 -0.04 0.00 0.06 -0.01 0.00 17 1 -0.00 0.00 0.00 0.04 -0.05 0.00 -0.03 -0.03 0.00 18 1 -0.00 0.00 0.00 0.08 0.02 -0.00 0.15 -0.09 0.00 19 1 -0.00 -0.00 -0.00 0.16 0.15 -0.00 -0.02 -0.05 -0.00 20 1 0.00 -0.00 -0.00 -0.18 0.31 -0.00 -0.25 0.48 0.00 21 1 0.00 -0.00 0.00 -0.31 0.35 -0.24 -0.30 -0.36 0.27 22 1 -0.00 -0.00 -0.00 -0.31 0.35 0.24 -0.30 -0.36 -0.27 43 44 45 A A A Frequencies -- 1522.5561 1524.1495 1524.2874 Red. masses -- 1.8302 1.1290 1.0463 Frc consts -- 2.4997 1.5453 1.4324 IR Inten -- 27.6001 43.0988 14.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 2 8 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 3 6 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 4 6 -0.12 -0.08 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 5 6 0.08 0.05 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 6 6 -0.02 -0.08 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 7 6 -0.10 0.01 -0.00 -0.04 0.00 -0.00 -0.00 0.00 0.00 8 6 0.14 -0.02 0.00 0.05 -0.01 -0.00 0.00 -0.00 0.00 9 1 -0.17 0.11 -0.00 -0.06 0.04 0.00 -0.00 0.00 -0.00 10 1 -0.02 0.11 0.00 -0.01 0.03 0.00 -0.00 0.00 -0.00 11 6 0.03 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 12 8 -0.01 0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 13 6 -0.01 0.02 0.00 0.00 -0.05 -0.00 0.00 -0.00 0.00 14 1 0.12 -0.16 -0.15 -0.27 0.44 0.37 -0.00 0.00 0.00 15 1 0.12 -0.16 0.15 -0.27 0.44 -0.36 -0.00 0.00 -0.00 16 1 -0.11 0.03 0.00 0.39 -0.07 -0.00 0.00 -0.00 0.00 17 1 0.05 0.02 -0.00 -0.04 0.03 -0.00 -0.00 0.00 -0.00 18 1 -0.05 0.11 -0.00 -0.01 0.03 -0.00 -0.00 0.00 0.00 19 1 0.23 0.23 -0.00 0.06 0.05 0.00 0.00 0.00 -0.02 20 1 -0.12 0.24 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.72 21 1 -0.12 -0.41 0.30 0.00 -0.05 0.03 -0.47 -0.10 0.07 22 1 -0.12 -0.41 -0.30 -0.01 -0.05 -0.04 0.47 0.10 0.07 46 47 48 A A A Frequencies -- 1560.5999 1573.6890 1648.9766 Red. masses -- 2.3706 5.1060 3.8102 Frc consts -- 3.4016 7.4502 6.1042 IR Inten -- 324.1850 85.5576 538.3026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 2 8 -0.09 -0.00 0.00 -0.03 -0.05 -0.00 0.05 0.01 -0.00 3 6 0.20 0.01 -0.00 -0.01 0.31 0.00 -0.09 -0.06 -0.00 4 6 -0.04 -0.05 0.00 0.07 -0.17 0.00 0.04 0.06 -0.00 5 6 -0.07 0.01 -0.00 -0.25 0.15 -0.00 0.05 -0.05 0.00 6 6 0.09 0.09 -0.00 0.01 -0.23 0.00 -0.25 0.02 -0.00 7 6 -0.07 -0.11 0.00 0.16 0.19 -0.00 0.04 0.01 0.00 8 6 -0.07 0.07 -0.00 -0.04 -0.16 -0.00 0.02 0.00 -0.00 9 1 0.35 -0.08 -0.00 -0.07 -0.17 0.00 -0.06 0.03 0.00 10 1 0.28 0.18 -0.00 -0.32 -0.23 0.00 -0.10 -0.12 0.00 11 6 0.06 -0.08 0.00 0.09 -0.00 0.00 0.36 -0.09 0.00 12 8 -0.06 0.04 -0.00 -0.05 0.01 -0.00 -0.11 0.05 -0.00 13 6 -0.03 -0.01 -0.00 -0.01 0.00 -0.00 -0.04 -0.00 -0.00 14 1 0.20 0.10 -0.06 0.09 0.04 -0.03 0.21 0.12 -0.07 15 1 0.20 0.10 0.06 0.09 0.04 0.03 0.21 0.12 0.07 16 1 0.22 -0.03 0.00 0.10 -0.01 0.00 0.26 -0.04 0.00 17 1 -0.30 0.03 -0.00 -0.04 0.04 -0.00 -0.63 0.25 -0.00 18 1 0.27 -0.10 0.00 0.50 -0.11 0.00 -0.18 0.03 -0.00 19 1 0.24 0.18 -0.00 0.30 -0.02 -0.00 -0.13 -0.09 0.00 20 1 0.14 -0.25 -0.00 0.12 -0.17 -0.00 -0.04 0.05 0.00 21 1 0.22 -0.13 0.08 0.08 0.02 -0.00 -0.03 0.00 0.00 22 1 0.22 -0.13 -0.08 0.08 0.02 0.00 -0.03 0.00 -0.00 49 50 51 A A A Frequencies -- 1675.3176 3071.6377 3088.1755 Red. masses -- 5.5907 1.0320 1.0289 Frc consts -- 9.2451 5.7368 5.7815 IR Inten -- 392.0666 21.6771 13.1065 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 -0.02 0.04 -0.00 0.00 -0.00 0.00 2 8 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.17 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.26 0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.29 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.14 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.29 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 6 0.33 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 -0.27 0.25 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.19 0.33 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.04 -0.05 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 8 -0.05 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.00 14 1 0.03 -0.01 -0.01 0.00 -0.00 0.00 0.19 -0.21 0.41 15 1 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.19 -0.21 -0.41 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.70 0.00 17 1 -0.03 -0.03 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 18 1 0.33 -0.21 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.16 -0.29 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 20 1 -0.02 0.06 0.00 0.30 0.19 -0.00 -0.00 -0.00 0.00 21 1 -0.08 0.07 -0.06 -0.04 -0.36 -0.55 0.00 0.00 0.00 22 1 -0.08 0.07 0.06 -0.04 -0.36 0.55 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3153.4474 3153.9820 3189.2347 Red. masses -- 1.1096 1.0917 1.1087 Frc consts -- 6.5012 6.3983 6.6442 IR Inten -- 11.0816 3.3184 2.8892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.03 -0.08 -0.00 -0.00 0.00 -0.00 12 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.09 -0.00 14 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.19 0.19 -0.42 15 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.19 0.19 0.42 16 1 0.00 0.00 0.00 0.01 0.02 0.00 0.06 0.69 0.00 17 1 0.00 0.00 0.00 0.31 0.95 0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 1 0.06 0.40 0.58 0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 -0.06 -0.40 0.58 0.00 0.00 -0.00 0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 3202.7545 3204.7523 3207.0655 Red. masses -- 1.1105 1.0913 1.1042 Frc consts -- 6.7112 6.6035 6.6913 IR Inten -- 0.3913 0.7164 2.7372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.07 -0.06 0.00 2 8 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 0.01 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.03 -0.08 0.00 0.00 0.01 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 10 1 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.10 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.27 -0.30 0.58 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.27 0.30 0.58 0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 0.01 0.03 0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 0.32 0.92 -0.00 -0.04 -0.11 0.00 19 1 0.00 -0.00 0.00 0.09 -0.11 0.00 0.01 -0.01 0.00 20 1 0.00 0.00 -0.00 0.09 0.06 -0.00 0.79 0.50 -0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.12 0.20 22 1 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 0.12 -0.20 58 59 60 A A A Frequencies -- 3229.8825 3242.2317 3250.5310 Red. masses -- 1.0890 1.0968 1.0928 Frc consts -- 6.6937 6.7933 6.8033 IR Inten -- 0.5849 1.2537 0.8148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 8 -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 0.06 -0.07 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.04 -0.05 0.00 0.04 -0.04 0.00 -0.00 0.00 -0.00 8 6 0.02 0.05 -0.00 -0.03 -0.06 0.00 -0.00 -0.00 -0.00 9 1 -0.22 -0.58 0.00 0.28 0.73 -0.00 0.00 0.01 0.00 10 1 -0.51 0.59 -0.00 -0.41 0.47 -0.00 0.01 -0.02 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 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 0.00 0.00 18 1 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.05 0.13 -0.00 19 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.64 0.75 -0.00 20 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 21 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 22 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 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: 151.07590 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 407.721983 3849.013675 4233.500663 X 0.999989 -0.004707 -0.000002 Y 0.004707 0.999989 -0.000004 Z 0.000002 0.000004 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21243 0.02250 0.02046 Rotational constants (GHZ): 4.42640 0.46888 0.42630 Zero-point vibrational energy 484607.9 (Joules/Mol) 115.82407 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.05 99.68 175.90 185.01 241.80 (Kelvin) 272.15 341.35 343.66 470.35 510.31 602.72 624.99 692.21 757.09 863.80 913.46 1057.58 1136.55 1180.49 1247.76 1253.67 1393.59 1397.90 1441.04 1448.78 1453.57 1476.82 1670.08 1688.87 1695.74 1706.67 1741.55 1747.73 1880.03 1936.08 1976.85 2001.52 2027.57 2128.34 2151.23 2155.94 2181.22 2190.62 2192.91 2193.11 2245.36 2264.19 2372.51 2410.41 4419.40 4443.20 4537.11 4537.88 4588.60 4608.05 4610.92 4614.25 4647.08 4664.85 4676.79 Zero-point correction= 0.184577 (Hartree/Particle) Thermal correction to Energy= 0.195450 Thermal correction to Enthalpy= 0.196394 Thermal correction to Gibbs Free Energy= 0.147608 Sum of electronic and zero-point Energies= -499.582559 Sum of electronic and thermal Energies= -499.571687 Sum of electronic and thermal Enthalpies= -499.570742 Sum of electronic and thermal Free Energies= -499.619528 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.647 39.559 102.679 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.948 Rotational 0.889 2.981 30.275 Vibrational 120.869 33.598 31.456 Vibration 1 0.596 1.975 4.582 Vibration 2 0.598 1.969 4.174 Vibration 3 0.610 1.931 3.064 Vibration 4 0.611 1.925 2.967 Vibration 5 0.625 1.882 2.457 Vibration 6 0.633 1.855 2.236 Vibration 7 0.656 1.784 1.823 Vibration 8 0.657 1.781 1.811 Vibration 9 0.711 1.622 1.275 Vibration 10 0.731 1.566 1.145 Vibration 11 0.782 1.429 0.896 Vibration 12 0.795 1.395 0.844 Vibration 13 0.837 1.292 0.707 Vibration 14 0.881 1.192 0.596 Vibration 15 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.127373D-67 -67.894923 -156.333838 Total V=0 0.101091D+18 17.004711 39.154795 Vib (Bot) 0.189138D-81 -81.723222 -188.174673 Vib (Bot) 1 0.366724D+01 0.564339 1.299439 Vib (Bot) 2 0.297726D+01 0.473816 1.091002 Vib (Bot) 3 0.167071D+01 0.222901 0.513248 Vib (Bot) 4 0.158594D+01 0.200288 0.461179 Vib (Bot) 5 0.119991D+01 0.079150 0.182250 Vib (Bot) 6 0.105843D+01 0.024661 0.056784 Vib (Bot) 7 0.827490D+00 -0.082237 -0.189358 Vib (Bot) 8 0.821347D+00 -0.085473 -0.196809 Vib (Bot) 9 0.572640D+00 -0.242119 -0.557499 Vib (Bot) 10 0.518588D+00 -0.285178 -0.656646 Vib (Bot) 11 0.419508D+00 -0.377260 -0.868674 Vib (Bot) 12 0.399736D+00 -0.398227 -0.916951 Vib (Bot) 13 0.347298D+00 -0.459298 -1.057573 Vib (Bot) 14 0.305005D+00 -0.515693 -1.187428 Vib (Bot) 15 0.248619D+00 -0.604465 -1.391832 Vib (V=0) 0.150111D+04 3.176413 7.313960 Vib (V=0) 1 0.420117D+01 0.623370 1.435363 Vib (V=0) 2 0.351895D+01 0.546413 1.258162 Vib (V=0) 3 0.224392D+01 0.351008 0.808226 Vib (V=0) 4 0.216289D+01 0.335035 0.771447 Vib (V=0) 5 0.179992D+01 0.255253 0.587743 Vib (V=0) 6 0.167058D+01 0.222868 0.513173 Vib (V=0) 7 0.146682D+01 0.166377 0.383096 Vib (V=0) 8 0.146157D+01 0.164819 0.379509 Vib (V=0) 9 0.126021D+01 0.100442 0.231277 Vib (V=0) 10 0.122037D+01 0.086492 0.199154 Vib (V=0) 11 0.115268D+01 0.061707 0.142087 Vib (V=0) 12 0.114015D+01 0.056961 0.131158 Vib (V=0) 13 0.110878D+01 0.044846 0.103262 Vib (V=0) 14 0.108569D+01 0.035704 0.082212 Vib (V=0) 15 0.105840D+01 0.024650 0.056759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729872D+08 7.863247 18.105795 Rotational 0.922682D+06 5.965052 13.735040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000419 -0.000012644 -0.000000758 2 8 -0.000000578 0.000020693 0.000000971 3 6 0.000000583 -0.000015533 -0.000000455 4 6 -0.000000208 0.000002883 -0.000000741 5 6 0.000001292 -0.000004077 -0.000000830 6 6 -0.000000194 -0.000005879 -0.000002539 7 6 0.000002341 0.000000160 0.000002512 8 6 -0.000000702 -0.000000401 -0.000000450 9 1 0.000000184 0.000000831 0.000000794 10 1 -0.000000520 -0.000000472 0.000000401 11 6 0.000008337 0.000014145 0.000003813 12 8 -0.000012752 -0.000000637 -0.000003106 13 6 -0.000011368 -0.000007404 0.000008225 14 1 0.000010125 0.000004668 0.000005265 15 1 0.000004855 -0.000001983 0.000003503 16 1 -0.000000412 0.000001441 -0.000008898 17 1 0.000000020 -0.000001731 -0.000008360 18 1 -0.000000150 0.000001043 -0.000000332 19 1 0.000000223 0.000002180 0.000000192 20 1 -0.000000207 -0.000001899 0.000000181 21 1 -0.000001242 0.000002313 0.000001497 22 1 0.000000792 0.000002303 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020693 RMS 0.000005499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016931 RMS 0.000004105 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 --- 0.00055 0.00436 0.01149 0.01345 0.01432 Eigenvalues --- 0.01768 0.01991 0.02020 0.02044 0.02098 Eigenvalues --- 0.02214 0.02697 0.02858 0.03487 0.04811 Eigenvalues --- 0.08483 0.08730 0.08763 0.08926 0.11247 Eigenvalues --- 0.11762 0.12067 0.12654 0.12933 0.13220 Eigenvalues --- 0.14310 0.16557 0.18758 0.18815 0.18948 Eigenvalues --- 0.19170 0.19471 0.19598 0.20214 0.21869 Eigenvalues --- 0.22313 0.23461 0.28225 0.33330 0.33981 Eigenvalues --- 0.34316 0.34414 0.34826 0.34876 0.35273 Eigenvalues --- 0.35360 0.35680 0.36250 0.36402 0.36733 Eigenvalues --- 0.36873 0.37060 0.37652 0.39921 0.42595 Eigenvalues --- 0.45235 0.48035 0.54506 0.57876 0.61792 Angle between quadratic step and forces= 67.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047732 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72663 0.00000 0.00000 0.00000 0.00000 2.72664 R2 2.05711 -0.00000 0.00000 -0.00000 -0.00000 2.05711 R3 2.06697 0.00000 0.00000 0.00001 0.00001 2.06698 R4 2.06699 -0.00000 0.00000 -0.00001 -0.00001 2.06698 R5 2.49662 0.00000 0.00000 0.00000 0.00000 2.49662 R6 2.68049 0.00000 0.00000 0.00000 0.00000 2.68050 R7 2.69281 0.00000 0.00000 0.00000 0.00000 2.69281 R8 2.59943 0.00000 0.00000 0.00000 0.00000 2.59943 R9 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 R10 2.69288 0.00000 0.00000 0.00000 0.00000 2.69288 R11 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R12 2.70426 -0.00000 0.00000 -0.00000 -0.00000 2.70426 R13 2.63718 -0.00000 0.00000 -0.00000 -0.00000 2.63718 R14 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R15 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R16 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R17 2.44528 0.00001 0.00000 0.00001 0.00001 2.44529 R18 2.06456 0.00000 0.00000 0.00001 0.00001 2.06457 R19 2.75008 0.00001 0.00000 0.00003 0.00003 2.75011 R20 2.06052 0.00001 0.00000 0.00002 0.00002 2.06054 R21 2.06053 0.00000 0.00000 0.00001 0.00001 2.06054 R22 2.06471 0.00000 0.00000 0.00001 0.00001 2.06472 A1 1.83296 0.00000 0.00000 0.00000 0.00000 1.83296 A2 1.92646 -0.00000 0.00000 -0.00004 -0.00004 1.92642 A3 1.92638 0.00000 0.00000 0.00004 0.00004 1.92642 A4 1.92062 0.00000 0.00000 -0.00000 -0.00000 1.92062 A5 1.92061 -0.00000 0.00000 0.00000 0.00000 1.92062 A6 1.93438 0.00000 0.00000 0.00000 0.00000 1.93439 A7 2.11152 0.00000 0.00000 -0.00000 -0.00000 2.11152 A8 2.17302 0.00000 0.00000 0.00000 0.00000 2.17302 A9 2.00814 -0.00000 0.00000 -0.00000 -0.00000 2.00814 A10 2.10203 0.00000 0.00000 0.00000 0.00000 2.10203 A11 2.07974 -0.00000 0.00000 -0.00000 -0.00000 2.07974 A12 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A13 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A14 2.11219 -0.00000 0.00000 -0.00000 -0.00000 2.11218 A15 2.08517 0.00000 0.00000 -0.00000 -0.00000 2.08517 A16 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A17 2.07902 0.00000 0.00000 0.00001 0.00001 2.07902 A18 2.06539 0.00000 0.00000 0.00000 0.00000 2.06539 A19 2.13878 -0.00000 0.00000 -0.00001 -0.00001 2.13877 A20 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09597 A21 2.08495 0.00000 0.00000 0.00001 0.00001 2.08496 A22 2.10226 -0.00000 0.00000 -0.00000 -0.00000 2.10226 A23 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A24 2.05889 0.00000 0.00000 0.00000 0.00000 2.05889 A25 2.12687 -0.00000 0.00000 -0.00000 -0.00000 2.12686 A26 2.13060 -0.00000 0.00000 -0.00001 -0.00001 2.13060 A27 2.10125 -0.00001 0.00000 -0.00005 -0.00005 2.10120 A28 2.05133 0.00001 0.00000 0.00005 0.00005 2.05139 A29 2.10591 -0.00001 0.00000 -0.00007 -0.00007 2.10584 A30 1.86312 0.00002 0.00000 0.00012 0.00012 1.86324 A31 1.86322 0.00001 0.00000 0.00002 0.00002 1.86324 A32 1.92760 -0.00002 0.00000 -0.00009 -0.00009 1.92752 A33 1.92930 -0.00000 0.00000 0.00000 0.00000 1.92930 A34 1.93886 -0.00000 0.00000 -0.00004 -0.00004 1.93882 A35 1.93883 -0.00000 0.00000 -0.00001 -0.00001 1.93882 D1 -3.14050 -0.00000 0.00000 -0.00109 -0.00109 3.14159 D2 -1.07107 -0.00000 0.00000 -0.00112 -0.00112 -1.07219 D3 1.07330 -0.00000 0.00000 -0.00112 -0.00112 1.07219 D4 -0.00072 0.00001 0.00000 0.00072 0.00072 0.00000 D5 3.14099 0.00000 0.00000 0.00060 0.00060 -3.14159 D6 -3.14153 -0.00000 0.00000 -0.00007 -0.00007 -3.14159 D7 -0.00003 -0.00000 0.00000 0.00003 0.00003 0.00000 D8 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00000 D9 3.14143 0.00000 0.00000 0.00016 0.00016 3.14159 D10 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D11 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00000 D12 0.00008 -0.00000 0.00000 -0.00008 -0.00008 -0.00000 D13 -3.14154 -0.00000 0.00000 -0.00006 -0.00006 3.14159 D14 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D16 -3.14148 -0.00000 0.00000 -0.00011 -0.00011 -3.14159 D17 0.00004 -0.00000 0.00000 -0.00004 -0.00004 0.00000 D18 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D19 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 -3.14150 -0.00000 0.00000 -0.00009 -0.00009 3.14159 D21 0.00008 -0.00000 0.00000 -0.00008 -0.00008 0.00000 D22 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D25 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14159 D27 0.00007 -0.00000 0.00000 -0.00007 -0.00007 0.00000 D28 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D29 -3.14154 -0.00000 0.00000 -0.00005 -0.00005 -3.14159 D30 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D31 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D32 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D33 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D34 -3.14125 -0.00001 0.00000 -0.00034 -0.00034 3.14159 D35 0.00021 -0.00000 0.00000 -0.00021 -0.00021 0.00000 D36 2.11012 -0.00001 0.00000 -0.00045 -0.00045 2.10966 D37 -2.10929 0.00000 0.00000 -0.00038 -0.00038 -2.10966 D38 0.00043 -0.00000 0.00000 -0.00043 -0.00043 -0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002400 0.001800 NO RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-1.751820D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3212 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4185 -DE/DX = 0.0 ! ! R7 R(3,8) 1.425 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3756 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0828 -DE/DX = 0.0 ! ! R10 R(5,6) 1.425 -DE/DX = 0.0 ! ! R11 R(5,18) 1.0868 -DE/DX = 0.0 ! ! R12 R(6,7) 1.431 -DE/DX = 0.0 ! ! R13 R(6,11) 1.3955 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3674 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0847 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,12) 1.294 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0925 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4553 -DE/DX = 0.0 ! ! R20 R(13,14) 1.0904 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0904 -DE/DX = 0.0 ! ! R22 R(13,16) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,20) 105.0209 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.3758 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.3758 -DE/DX = 0.0 ! ! A4 A(20,1,21) 110.0432 -DE/DX = 0.0 ! ! A5 A(20,1,22) 110.0432 -DE/DX = 0.0 ! ! A6 A(21,1,22) 110.8322 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9809 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5047 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.0579 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.4374 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.1601 -DE/DX = 0.0 ! ! A12 A(3,4,19) 120.7543 -DE/DX = 0.0 ! ! A13 A(5,4,19) 120.0856 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.0192 -DE/DX = 0.0 ! ! A15 A(4,5,18) 119.4713 -DE/DX = 0.0 ! ! A16 A(6,5,18) 119.5095 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1192 -DE/DX = 0.0 ! ! A18 A(5,6,11) 118.3384 -DE/DX = 0.0 ! ! A19 A(7,6,11) 122.5425 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.0902 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.4593 -DE/DX = 0.0 ! ! A22 A(8,7,10) 120.4506 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.174 -DE/DX = 0.0 ! ! A24 A(3,8,9) 117.9657 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.8604 -DE/DX = 0.0 ! ! A26 A(6,11,12) 122.0741 -DE/DX = 0.0 ! ! A27 A(6,11,17) 120.3902 -DE/DX = 0.0 ! ! A28 A(12,11,17) 117.5357 -DE/DX = 0.0 ! ! A29 A(11,12,13) 120.6557 -DE/DX = 0.0 ! ! A30 A(12,13,14) 106.7556 -DE/DX = 0.0 ! ! A31 A(12,13,15) 106.7556 -DE/DX = 0.0 ! ! A32 A(12,13,16) 110.4385 -DE/DX = 0.0 ! ! A33 A(14,13,15) 110.5408 -DE/DX = 0.0 ! ! A34 A(14,13,16) 111.0862 -DE/DX = 0.0 ! ! A35 A(15,13,16) 111.0862 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(21,1,2,3) -61.4318 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 61.4318 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,19) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,19) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,18) -180.0 -DE/DX = 0.0 ! ! D16 D(19,4,5,6) -180.0 -DE/DX = 0.0 ! ! D17 D(19,4,5,18) 0.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(18,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(18,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -180.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,17) 0.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,17) -180.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) 180.0 -DE/DX = 0.0 ! ! D35 D(17,11,12,13) 0.0 -DE/DX = 0.0 ! ! D36 D(11,12,13,14) 120.8749 -DE/DX = 0.0 ! ! D37 D(11,12,13,15) -120.8749 -DE/DX = 0.0 ! ! D38 D(11,12,13,16) 0.0 -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 0.162929D+01 0.414125D+01 0.138137D+02 x 0.160301D+01 0.407445D+01 0.135909D+02 y 0.385106D-04 0.978841D-04 0.326506D-03 z 0.291453D+00 0.740801D+00 0.247104D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.116064D+03 0.171989D+02 0.191363D+02 aniso 0.147697D+03 0.218864D+02 0.243519D+02 xx 0.150173D+03 0.222533D+02 0.247602D+02 yx -0.863290D-02 -0.127926D-02 -0.142337D-02 yy 0.459374D+02 0.680723D+01 0.757406D+01 zx 0.598518D+02 0.886913D+01 0.986823D+01 zy 0.344792D-01 0.510930D-02 0.568486D-02 zz 0.152081D+03 0.225361D+02 0.250747D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 8 -2.68265261 -0.00006445 0.48774921 6 -3.56417727 -0.00013705 2.82356482 6 -2.03364856 -0.00175371 5.02413988 6 -3.17400797 -0.00181003 7.36008451 6 -5.85664342 -0.00030184 7.59472179 6 -7.37343909 0.00123132 5.35589662 6 -6.24911584 0.00126348 3.02930201 1 -7.34565693 0.00237377 1.29790945 1 -9.41639942 0.00237828 5.52237426 6 -6.90144185 -0.00042327 10.01610945 8 -9.31835902 0.00102586 10.38745489 6 -10.34521047 0.00165887 12.93863389 1 -11.50592076 1.69539171 13.11111592 1 -11.50669583 -1.69148549 13.11185731 1 -8.81974838 0.00158538 14.33003176 1 -5.68013923 -0.00152390 11.68068993 1 -2.01050914 -0.00314788 9.05247910 1 0.00732639 -0.00310412 4.87909228 1 0.16913297 0.00222176 -2.05014058 1 0.87419684 1.70066590 0.78478219 1 0.87344464 -1.70279805 0.78102520 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.162929D+01 0.414125D+01 0.138137D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.162929D+01 0.414125D+01 0.138137D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.116064D+03 0.171989D+02 0.191363D+02 aniso 0.147697D+03 0.218864D+02 0.243519D+02 xx 0.130952D+03 0.194051D+02 0.215911D+02 yx -0.324583D-01 -0.480982D-02 -0.535165D-02 yy 0.459374D+02 0.680723D+01 0.757406D+01 zx -0.563572D+02 -0.835127D+01 -0.929205D+01 zy -0.640077D-02 -0.948496D-03 -0.105534D-02 zz 0.171302D+03 0.253843D+02 0.282438D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C9H11O2(1+)\ZDANOVSKAIA\22- Aug-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C9H11O2(+1)\\1,1\C,0.,0.,0.\O,0.,0.,1.442871736\C,1.132677 0798,0.,2.1229409157\C,2.423269698,-0.0008439534,1.5343924659\C,3.5315 12392,-0.0008326354,2.3492340294\C,3.3997333644,-0.0000035973,3.768136 9815\C,2.0905261318,0.0007955484,4.3459146505\C,0.9856334472,0.0007717 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THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 29 minutes 5.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 25.9 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 20:11:34 2020.