Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199180/Gau-1615891.inp" -scrdir="/scratch/webmo-1704971/199180/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1615894. 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 5-Jan-2025 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C9H11O(+1) BPA electrophile 1 C1 -------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 11 B13 12 A12 7 D11 0 O 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 9 B16 10 A15 11 D14 0 H 8 B17 7 A16 12 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.49639 B2 1.48339 B3 1.0894 B4 1.10182 B5 1.10114 B6 1.39744 B7 1.43185 B8 1.36567 B9 1.41163 B10 1.41291 B11 1.4348 B12 1.08089 B13 1.08209 B14 1.32257 B15 0.96898 B16 1.084 B17 1.07988 B18 1.13765 B19 1.1127 B20 1.12129 A1 114.5404 A2 116.1292 A3 108.26619 A4 108.58551 A5 121.55999 A6 122.1387 A7 121.62057 A8 119.58496 A9 120.56178 A10 116.97871 A11 119.70936 A12 121.89365 A13 116.55643 A14 112.68613 A15 119.84515 A16 120.1494 A17 108.36139 A18 110.90977 A19 112.21361 D1 174.0953 D2 -62.9487 D3 50.66744 D4 178.95933 D5 179.77819 D6 179.7579 D7 -0.46674 D8 0.23464 D9 0.22405 D10 -179.98771 D11 179.61237 D12 -179.7459 D13 179.92394 D14 -179.92398 D15 179.61045 D16 -104.18896 D17 14.39064 D18 137.68267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4964 estimate D2E/DX2 ! ! R2 R(1,19) 1.1376 estimate D2E/DX2 ! ! R3 R(1,20) 1.1127 estimate D2E/DX2 ! ! R4 R(1,21) 1.1213 estimate D2E/DX2 ! ! R5 R(2,3) 1.4834 estimate D2E/DX2 ! ! R6 R(2,7) 1.3974 estimate D2E/DX2 ! ! R7 R(3,4) 1.0894 estimate D2E/DX2 ! ! R8 R(3,5) 1.1018 estimate D2E/DX2 ! ! R9 R(3,6) 1.1011 estimate D2E/DX2 ! ! R10 R(7,8) 1.4319 estimate D2E/DX2 ! ! R11 R(7,12) 1.4348 estimate D2E/DX2 ! ! R12 R(8,9) 1.3657 estimate D2E/DX2 ! ! R13 R(8,18) 1.0799 estimate D2E/DX2 ! ! R14 R(9,10) 1.4116 estimate D2E/DX2 ! ! R15 R(9,17) 1.084 estimate D2E/DX2 ! ! R16 R(10,11) 1.4129 estimate D2E/DX2 ! ! R17 R(10,15) 1.3226 estimate D2E/DX2 ! ! R18 R(11,12) 1.3625 estimate D2E/DX2 ! ! R19 R(11,14) 1.0821 estimate D2E/DX2 ! ! R20 R(12,13) 1.0809 estimate D2E/DX2 ! ! R21 R(15,16) 0.969 estimate D2E/DX2 ! ! A1 A(2,1,19) 108.3614 estimate D2E/DX2 ! ! A2 A(2,1,20) 110.9098 estimate D2E/DX2 ! ! A3 A(2,1,21) 112.2136 estimate D2E/DX2 ! ! A4 A(19,1,20) 108.1616 estimate D2E/DX2 ! ! A5 A(19,1,21) 107.1662 estimate D2E/DX2 ! ! A6 A(20,1,21) 109.863 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.5404 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.56 estimate D2E/DX2 ! ! A9 A(3,2,7) 123.8908 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.1292 estimate D2E/DX2 ! ! A11 A(2,3,5) 108.2662 estimate D2E/DX2 ! ! A12 A(2,3,6) 108.5855 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.0114 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.1736 estimate D2E/DX2 ! ! A15 A(5,3,6) 105.1107 estimate D2E/DX2 ! ! A16 A(2,7,8) 122.1387 estimate D2E/DX2 ! ! A17 A(2,7,12) 120.8809 estimate D2E/DX2 ! ! A18 A(8,7,12) 116.9787 estimate D2E/DX2 ! ! A19 A(7,8,9) 121.6206 estimate D2E/DX2 ! ! A20 A(7,8,18) 120.1494 estimate D2E/DX2 ! ! A21 A(9,8,18) 118.2273 estimate D2E/DX2 ! ! A22 A(8,9,10) 119.585 estimate D2E/DX2 ! ! A23 A(8,9,17) 120.5697 estimate D2E/DX2 ! ! A24 A(10,9,17) 119.8451 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.5618 estimate D2E/DX2 ! ! A26 A(9,10,15) 122.8818 estimate D2E/DX2 ! ! A27 A(11,10,15) 116.5564 estimate D2E/DX2 ! ! A28 A(10,11,12) 119.4706 estimate D2E/DX2 ! ! A29 A(10,11,14) 118.6357 estimate D2E/DX2 ! ! A30 A(12,11,14) 121.8936 estimate D2E/DX2 ! ! A31 A(7,12,11) 121.7808 estimate D2E/DX2 ! ! A32 A(7,12,13) 119.7094 estimate D2E/DX2 ! ! A33 A(11,12,13) 118.5094 estimate D2E/DX2 ! ! A34 A(10,15,16) 112.6861 estimate D2E/DX2 ! ! D1 D(19,1,2,3) -104.189 estimate D2E/DX2 ! ! D2 D(19,1,2,7) 74.7704 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 14.3906 estimate D2E/DX2 ! ! D4 D(20,1,2,7) -166.65 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 137.6827 estimate D2E/DX2 ! ! D6 D(21,1,2,7) -43.358 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 174.0953 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -62.9487 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 50.6674 estimate D2E/DX2 ! ! D10 D(7,2,3,4) -4.8365 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 118.1195 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -128.2643 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 179.7782 estimate D2E/DX2 ! ! D14 D(1,2,7,12) -0.7059 estimate D2E/DX2 ! ! D15 D(3,2,7,8) -1.3622 estimate D2E/DX2 ! ! D16 D(3,2,7,12) 178.1537 estimate D2E/DX2 ! ! D17 D(2,7,8,9) 179.7579 estimate D2E/DX2 ! ! D18 D(2,7,8,18) -0.8557 estimate D2E/DX2 ! ! D19 D(12,7,8,9) 0.224 estimate D2E/DX2 ! ! D20 D(12,7,8,18) 179.6105 estimate D2E/DX2 ! ! D21 D(2,7,12,11) -179.2707 estimate D2E/DX2 ! ! D22 D(2,7,12,13) 0.4722 estimate D2E/DX2 ! ! D23 D(8,7,12,11) 0.2693 estimate D2E/DX2 ! ! D24 D(8,7,12,13) -179.9877 estimate D2E/DX2 ! ! D25 D(7,8,9,10) -0.4667 estimate D2E/DX2 ! ! D26 D(7,8,9,17) 179.6931 estimate D2E/DX2 ! ! D27 D(18,8,9,10) -179.8645 estimate D2E/DX2 ! ! D28 D(18,8,9,17) 0.2953 estimate D2E/DX2 ! ! D29 D(8,9,10,11) 0.2346 estimate D2E/DX2 ! ! D30 D(8,9,10,15) -179.774 estimate D2E/DX2 ! ! D31 D(17,9,10,11) -179.924 estimate D2E/DX2 ! ! D32 D(17,9,10,15) 0.0674 estimate D2E/DX2 ! ! D33 D(9,10,11,12) 0.246 estimate D2E/DX2 ! ! D34 D(9,10,11,14) -179.8591 estimate D2E/DX2 ! ! D35 D(15,10,11,12) -179.7459 estimate D2E/DX2 ! ! D36 D(15,10,11,14) 0.1491 estimate D2E/DX2 ! ! D37 D(9,10,15,16) -0.0677 estimate D2E/DX2 ! ! D38 D(11,10,15,16) 179.9239 estimate D2E/DX2 ! ! D39 D(10,11,12,7) -0.4962 estimate D2E/DX2 ! ! D40 D(10,11,12,13) 179.7579 estimate D2E/DX2 ! ! D41 D(14,11,12,7) 179.6124 estimate D2E/DX2 ! ! D42 D(14,11,12,13) -0.1336 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= 107 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.496388 3 6 0 1.349390 0.000000 2.112490 4 1 0 1.381750 0.100618 3.196748 5 1 0 1.861177 -0.931838 1.823062 6 1 0 1.943401 0.807296 1.656480 7 6 0 -1.190552 0.021626 2.227795 8 6 0 -1.205102 0.017196 3.659566 9 6 0 -2.374892 0.043408 4.363809 10 6 0 -3.604375 0.085748 3.671502 11 6 0 -3.633467 0.096182 2.258930 12 6 0 -2.462019 0.059895 1.564045 13 1 0 -2.502525 0.064494 0.483922 14 1 0 -4.593153 0.131286 1.760253 15 8 0 -4.774429 0.117264 4.287266 16 1 0 -4.689200 0.106955 5.252436 17 1 0 -2.366160 0.034570 5.447740 18 1 0 -0.277445 -0.017304 4.211293 19 1 0 -0.264663 1.046786 -0.358369 20 1 0 1.006811 -0.258330 -0.397121 21 1 0 -0.767579 -0.698868 -0.423917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496388 0.000000 3 C 2.506684 1.483386 0.000000 4 H 3.484043 2.193305 1.089398 0.000000 5 H 2.766922 2.106898 1.101824 1.784049 0.000000 6 H 2.678145 2.110489 1.101145 1.785293 1.749027 7 C 2.526055 1.397440 2.542650 2.749882 3.222725 8 C 3.852919 2.476269 2.986498 2.629252 3.698037 9 C 4.968383 3.723453 4.352080 3.934166 5.034956 10 C 5.145755 4.210700 5.194002 5.008698 5.858709 11 C 4.279497 3.713867 4.985936 5.102149 5.606953 12 C 2.917424 2.463676 3.851132 4.176355 4.443045 13 H 2.549700 2.700348 4.182540 4.737966 4.672030 14 H 4.920649 4.602599 5.954421 6.145236 6.541602 15 O 6.417911 5.531540 6.499582 6.252044 7.155710 16 H 7.041883 6.008988 6.807002 6.409550 7.466400 17 H 5.939510 4.605768 4.993036 4.372432 5.651780 18 H 4.220458 2.729100 2.655535 1.948367 3.333726 19 H 1.137645 2.146143 3.131465 4.030480 3.632188 20 H 1.112703 2.160041 2.546024 3.631159 2.472400 21 H 1.121293 2.182925 3.376882 4.285792 3.466056 6 7 8 9 10 6 H 0.000000 7 C 3.281058 0.000000 8 C 3.814404 1.431851 0.000000 9 C 5.153717 2.442476 1.365670 0.000000 10 C 5.946323 2.813350 2.400282 1.411634 0.000000 11 C 5.654209 2.444250 2.804457 2.453021 1.412910 12 C 4.469326 1.434802 2.443946 2.801168 2.397294 13 H 4.657564 2.182706 3.430781 3.882043 3.372713 14 H 6.572237 3.436323 3.885781 3.421536 2.152354 15 O 7.247511 4.134579 3.625482 2.401894 1.322568 16 H 7.577121 4.625610 3.832001 2.479862 1.917458 17 H 5.791638 3.427866 2.132117 1.084002 2.165829 18 H 3.484134 2.183929 1.079880 2.103861 3.372011 19 H 2.998753 2.931974 4.253032 5.268662 5.321384 20 H 2.496004 3.434671 4.628734 5.847513 6.159149 21 H 3.734433 2.780215 4.168814 5.104581 5.043361 11 12 13 14 15 11 C 0.000000 12 C 1.362524 0.000000 13 H 2.104920 1.080892 0.000000 14 H 1.082085 2.141338 2.450349 0.000000 15 O 2.327313 3.573019 4.430549 2.533546 0.000000 16 H 3.174235 4.308918 5.246148 3.493588 0.968980 17 H 3.431963 3.884960 4.965781 4.308876 2.674565 18 H 3.884261 3.433110 4.341770 4.965381 4.499639 19 H 4.370669 3.081883 2.585029 4.905357 6.540943 20 H 5.358401 3.997527 3.632615 6.013789 7.450322 21 H 4.005382 2.720081 2.101649 4.482719 6.238283 16 17 18 19 20 16 H 0.000000 17 H 2.332359 0.000000 18 H 4.534644 2.427802 0.000000 19 H 7.207006 6.257138 4.691936 0.000000 20 H 8.030907 6.754637 4.790082 1.822492 0.000000 21 H 6.946182 6.129417 4.710619 1.817836 1.828456 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.799540 -1.257112 -0.013429 2 6 0 -2.017192 0.018462 -0.009292 3 6 0 -2.845112 1.248903 0.022340 4 1 0 -2.304057 2.188673 0.126648 5 1 0 -3.448879 1.282668 -0.898714 6 1 0 -3.575681 1.159378 0.841347 7 6 0 -0.619754 0.019402 -0.012053 8 6 0 0.141133 1.232352 -0.012846 9 6 0 1.506753 1.220923 -0.010638 10 6 0 2.193379 -0.012399 0.002509 11 6 0 1.479828 -1.231877 0.008389 12 6 0 0.117511 -1.211463 -0.003829 13 1 0 -0.412602 -2.153433 -0.003116 14 1 0 2.037624 -2.159032 0.020821 15 8 0 3.513058 -0.099463 0.009769 16 1 0 3.944854 0.767971 0.004022 17 1 0 2.065863 2.149592 -0.016282 18 1 0 -0.361619 2.187981 -0.025237 19 1 0 -2.743064 -1.715529 1.026235 20 1 0 -3.869741 -1.065822 -0.250463 21 1 0 -2.379199 -2.009895 -0.730318 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4042453 0.7907459 0.6469889 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.4370861632 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.47D-07 NBFU= 335 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.677008776 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0046 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34488 -10.43858 -10.41335 -10.36841 -10.36440 Alpha occ. eigenvalues -- -10.36343 -10.35229 -10.34609 -10.34189 -10.33625 Alpha occ. eigenvalues -- -1.26264 -1.04948 -0.99411 -0.94035 -0.91192 Alpha occ. eigenvalues -- -0.86844 -0.82603 -0.79600 -0.74095 -0.73188 Alpha occ. eigenvalues -- -0.67182 -0.65399 -0.62407 -0.61253 -0.60960 Alpha occ. eigenvalues -- -0.59922 -0.59365 -0.57658 -0.55527 -0.55466 Alpha occ. eigenvalues -- -0.54248 -0.53890 -0.52464 -0.50666 -0.44223 Alpha occ. eigenvalues -- -0.42488 Alpha virt. eigenvalues -- -0.27937 -0.18548 -0.14941 -0.13332 -0.12624 Alpha virt. eigenvalues -- -0.10400 -0.09889 -0.08841 -0.08202 -0.07573 Alpha virt. eigenvalues -- -0.06623 -0.05686 -0.05482 -0.05213 -0.04830 Alpha virt. eigenvalues -- -0.04324 -0.03521 -0.02194 -0.01739 -0.01467 Alpha virt. eigenvalues -- -0.00740 -0.00140 0.01089 0.01520 0.01669 Alpha virt. eigenvalues -- 0.01859 0.02023 0.02414 0.02967 0.03319 Alpha virt. eigenvalues -- 0.04281 0.05481 0.05872 0.06674 0.07038 Alpha virt. eigenvalues -- 0.07532 0.07689 0.08700 0.09071 0.09385 Alpha virt. eigenvalues -- 0.09665 0.10013 0.10929 0.11286 0.11785 Alpha virt. eigenvalues -- 0.12138 0.13254 0.13563 0.13839 0.15397 Alpha virt. eigenvalues -- 0.15531 0.15821 0.16561 0.17042 0.18173 Alpha virt. eigenvalues -- 0.19897 0.20562 0.20676 0.22579 0.23144 Alpha virt. eigenvalues -- 0.24929 0.26214 0.27235 0.28683 0.31268 Alpha virt. eigenvalues -- 0.32242 0.32852 0.35028 0.35984 0.36111 Alpha virt. eigenvalues -- 0.37272 0.37393 0.37957 0.38171 0.38948 Alpha virt. eigenvalues -- 0.39001 0.40040 0.41155 0.41693 0.41877 Alpha virt. eigenvalues -- 0.43065 0.43908 0.45028 0.45539 0.45715 Alpha virt. eigenvalues -- 0.47165 0.47555 0.49113 0.50581 0.51475 Alpha virt. eigenvalues -- 0.52094 0.52657 0.53065 0.53838 0.54324 Alpha virt. eigenvalues -- 0.56249 0.57557 0.57877 0.58871 0.59288 Alpha virt. eigenvalues -- 0.60292 0.61425 0.62200 0.64190 0.65863 Alpha virt. eigenvalues -- 0.67120 0.68385 0.68942 0.69413 0.70068 Alpha virt. eigenvalues -- 0.70782 0.72749 0.73950 0.77501 0.80586 Alpha virt. eigenvalues -- 0.81347 0.84131 0.85044 0.85960 0.88306 Alpha virt. eigenvalues -- 0.88875 0.89983 0.90691 0.91862 0.92767 Alpha virt. eigenvalues -- 0.94683 0.98440 0.99128 1.00106 1.00706 Alpha virt. eigenvalues -- 1.01825 1.04897 1.06560 1.07718 1.09288 Alpha virt. eigenvalues -- 1.10616 1.13166 1.13592 1.14762 1.15339 Alpha virt. eigenvalues -- 1.18322 1.18529 1.19759 1.21172 1.22588 Alpha virt. eigenvalues -- 1.23973 1.25207 1.29816 1.31651 1.32390 Alpha virt. eigenvalues -- 1.34381 1.35803 1.38527 1.43080 1.43650 Alpha virt. eigenvalues -- 1.45787 1.48440 1.52091 1.53814 1.54999 Alpha virt. eigenvalues -- 1.56406 1.58615 1.61196 1.62316 1.63772 Alpha virt. eigenvalues -- 1.64796 1.69704 1.74652 1.77728 1.78756 Alpha virt. eigenvalues -- 1.80676 1.81522 1.82517 1.86013 1.91009 Alpha virt. eigenvalues -- 1.94740 1.98727 2.02343 2.03085 2.04310 Alpha virt. eigenvalues -- 2.07466 2.10603 2.13390 2.15276 2.16113 Alpha virt. eigenvalues -- 2.17584 2.18810 2.19978 2.21956 2.24652 Alpha virt. eigenvalues -- 2.28152 2.38695 2.41796 2.43318 2.44984 Alpha virt. eigenvalues -- 2.47093 2.48915 2.50138 2.52437 2.53250 Alpha virt. eigenvalues -- 2.58437 2.59657 2.61241 2.62143 2.64681 Alpha virt. eigenvalues -- 2.66665 2.67172 2.68153 2.69831 2.71608 Alpha virt. eigenvalues -- 2.76050 2.79300 2.82024 2.84621 2.87337 Alpha virt. eigenvalues -- 2.89629 2.91366 2.93014 2.94401 2.95149 Alpha virt. eigenvalues -- 2.97520 3.01712 3.03592 3.05084 3.08691 Alpha virt. eigenvalues -- 3.10126 3.11751 3.14158 3.15247 3.16560 Alpha virt. eigenvalues -- 3.17021 3.19480 3.21381 3.22374 3.24506 Alpha virt. eigenvalues -- 3.26755 3.28808 3.31176 3.32931 3.34589 Alpha virt. eigenvalues -- 3.35464 3.37175 3.38253 3.39147 3.39831 Alpha virt. eigenvalues -- 3.40745 3.44141 3.45850 3.46990 3.49852 Alpha virt. eigenvalues -- 3.50183 3.51375 3.55293 3.55508 3.58091 Alpha virt. eigenvalues -- 3.59013 3.60059 3.62494 3.64048 3.67616 Alpha virt. eigenvalues -- 3.72830 3.75345 3.76909 3.78798 3.81768 Alpha virt. eigenvalues -- 3.88555 3.90610 3.95190 3.99064 4.02901 Alpha virt. eigenvalues -- 4.03451 4.08111 4.10938 4.17255 4.30238 Alpha virt. eigenvalues -- 4.38793 4.45819 4.57340 4.59316 4.83337 Alpha virt. eigenvalues -- 4.88242 5.06864 5.39631 5.87015 6.65917 Alpha virt. eigenvalues -- 6.77877 6.86440 7.12078 7.15612 23.50271 Alpha virt. eigenvalues -- 23.72042 23.78783 23.83001 23.85466 23.89643 Alpha virt. eigenvalues -- 23.91851 24.03379 24.08539 49.81156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.907462 0.219597 -0.170129 0.002352 -0.009450 0.002477 2 C 0.219597 9.721121 -0.503180 -0.029905 0.035520 -0.024056 3 C -0.170129 -0.503180 6.006130 0.408568 0.323948 0.360534 4 H 0.002352 -0.029905 0.408568 0.521355 -0.017523 -0.020142 5 H -0.009450 0.035520 0.323948 -0.017523 0.490653 -0.024118 6 H 0.002477 -0.024056 0.360534 -0.020142 -0.024118 0.497376 7 C -0.220012 -3.997494 0.451586 -0.060720 0.005548 0.021509 8 C -0.234343 0.756131 0.054392 0.031302 -0.011423 -0.005554 9 C -0.029625 0.859587 -0.109759 0.036626 -0.003988 0.000469 10 C -0.030555 -0.509985 0.040603 -0.000663 -0.000123 0.000190 11 C -0.041504 0.682770 -0.116706 -0.000234 0.002241 -0.000226 12 C 0.119346 -1.944124 -0.043259 -0.019673 0.012711 0.003929 13 H -0.007439 0.014313 -0.002014 0.000028 -0.000009 -0.000035 14 H 0.000347 -0.003693 0.000047 -0.000001 -0.000000 -0.000000 15 O 0.000218 0.025118 -0.000700 0.000002 -0.000000 -0.000000 16 H 0.000170 0.000134 -0.000182 0.000001 -0.000000 -0.000000 17 H 0.000678 0.001061 -0.000422 0.000063 -0.000002 -0.000002 18 H -0.002735 -0.004695 0.000093 0.005425 -0.000096 0.000063 19 H 0.377090 0.076626 0.008686 -0.000368 0.000395 0.000014 20 H 0.333740 -0.062274 -0.021753 0.000678 0.000933 -0.001146 21 H 0.400443 0.016725 -0.022829 -0.000309 -0.000277 0.000494 7 8 9 10 11 12 1 C -0.220012 -0.234343 -0.029625 -0.030555 -0.041504 0.119346 2 C -3.997494 0.756131 0.859587 -0.509985 0.682770 -1.944124 3 C 0.451586 0.054392 -0.109759 0.040603 -0.116706 -0.043259 4 H -0.060720 0.031302 0.036626 -0.000663 -0.000234 -0.019673 5 H 0.005548 -0.011423 -0.003988 -0.000123 0.002241 0.012711 6 H 0.021509 -0.005554 0.000469 0.000190 -0.000226 0.003929 7 C 9.545388 -0.684554 -0.798841 -0.260679 -0.057098 1.275327 8 C -0.684554 6.145625 -0.251077 0.322195 -0.477501 0.416483 9 C -0.798841 -0.251077 6.918325 -0.014613 0.260159 -1.235933 10 C -0.260679 0.322195 -0.014613 5.633688 -0.430449 0.952545 11 C -0.057098 -0.477501 0.260159 -0.430449 6.824513 -1.154301 12 C 1.275327 0.416483 -1.235933 0.952545 -1.154301 8.021334 13 H -0.082634 0.017028 -0.004130 0.020844 -0.015430 0.400061 14 H 0.027374 -0.016311 0.013996 -0.074886 0.467951 -0.058682 15 O 0.019115 -0.014712 -0.051239 0.421525 -0.162234 -0.098876 16 H 0.003964 -0.001418 -0.043787 -0.021833 0.047414 0.009151 17 H 0.034807 0.061220 0.430373 -0.153721 -0.022354 -0.003020 18 H -0.054951 0.394392 -0.019749 0.018232 -0.001433 0.008609 19 H -0.095533 0.020756 0.003347 -0.001933 -0.000068 -0.039814 20 H 0.103055 -0.007893 -0.000194 0.000399 0.003586 0.018126 21 H -0.070999 0.002720 0.002815 -0.001283 0.030757 -0.001737 13 14 15 16 17 18 1 C -0.007439 0.000347 0.000218 0.000170 0.000678 -0.002735 2 C 0.014313 -0.003693 0.025118 0.000134 0.001061 -0.004695 3 C -0.002014 0.000047 -0.000700 -0.000182 -0.000422 0.000093 4 H 0.000028 -0.000001 0.000002 0.000001 0.000063 0.005425 5 H -0.000009 -0.000000 -0.000000 -0.000000 -0.000002 -0.000096 6 H -0.000035 -0.000000 -0.000000 -0.000000 -0.000002 0.000063 7 C -0.082634 0.027374 0.019115 0.003964 0.034807 -0.054951 8 C 0.017028 -0.016311 -0.014712 -0.001418 0.061220 0.394392 9 C -0.004130 0.013996 -0.051239 -0.043787 0.430373 -0.019749 10 C 0.020844 -0.074886 0.421525 -0.021833 -0.153721 0.018232 11 C -0.015430 0.467951 -0.162234 0.047414 -0.022354 -0.001433 12 C 0.400061 -0.058682 -0.098876 0.009151 -0.003020 0.008609 13 H 0.535325 -0.005602 -0.000454 0.000040 0.000078 -0.000356 14 H -0.005602 0.502957 0.004902 -0.000228 -0.000243 0.000079 15 O -0.000454 0.004902 7.906433 0.275469 -0.003054 -0.000496 16 H 0.000040 -0.000228 0.275469 0.414059 0.008855 -0.000102 17 H 0.000078 -0.000243 -0.003054 0.008855 0.532078 -0.006388 18 H -0.000356 0.000079 -0.000496 -0.000102 -0.006388 0.542659 19 H -0.000254 0.000006 -0.000000 -0.000000 -0.000001 0.000016 20 H 0.000257 -0.000002 -0.000000 0.000000 -0.000000 -0.000021 21 H 0.000529 0.000034 0.000002 0.000000 -0.000000 0.000020 19 20 21 1 C 0.377090 0.333740 0.400443 2 C 0.076626 -0.062274 0.016725 3 C 0.008686 -0.021753 -0.022829 4 H -0.000368 0.000678 -0.000309 5 H 0.000395 0.000933 -0.000277 6 H 0.000014 -0.001146 0.000494 7 C -0.095533 0.103055 -0.070999 8 C 0.020756 -0.007893 0.002720 9 C 0.003347 -0.000194 0.002815 10 C -0.001933 0.000399 -0.001283 11 C -0.000068 0.003586 0.030757 12 C -0.039814 0.018126 -0.001737 13 H -0.000254 0.000257 0.000529 14 H 0.000006 -0.000002 0.000034 15 O -0.000000 -0.000000 0.000002 16 H -0.000000 0.000000 0.000000 17 H -0.000001 -0.000000 -0.000000 18 H 0.000016 -0.000021 0.000020 19 H 0.477924 -0.014200 -0.022077 20 H -0.014200 0.491339 -0.019195 21 H -0.022077 -0.019195 0.512049 Mulliken charges: 1 1 C -0.618128 2 C 0.670703 3 C -0.663655 4 H 0.143137 5 H 0.195062 6 H 0.188225 7 C 0.895843 8 C -0.517458 9 C 0.037238 10 C 0.090503 11 C 0.160149 12 C -0.638203 13 H 0.129853 14 H 0.141954 15 O -0.321018 16 H 0.308294 17 H 0.119995 18 H 0.121433 19 H 0.209388 20 H 0.174565 21 H 0.172121 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062054 2 C 0.670703 3 C -0.137230 7 C 0.895843 8 C -0.396025 9 C 0.157233 10 C 0.090503 11 C 0.302103 12 C -0.508350 15 O -0.012725 Electronic spatial extent (au): = 1708.4070 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4721 Y= 1.3549 Z= 0.0508 Tot= 2.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2823 YY= -43.3048 ZZ= -59.4354 XY= 6.1451 XZ= -0.1749 YZ= -0.1869 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.0586 YY= -1.9640 ZZ= -18.0946 XY= 6.1451 XZ= -0.1749 YZ= -0.1869 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5531 YYY= 0.8770 ZZZ= 0.6181 XYY= 5.5490 XXY= 28.4702 XXZ= 0.1274 XZZ= -2.0935 YZZ= -0.8447 YYZ= -0.0207 XYZ= 0.5582 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1215.7874 YYYY= -410.8796 ZZZZ= -75.5266 XXXY= 102.8245 XXXZ= 1.2157 YYYX= 4.0459 YYYZ= 0.8150 ZZZX= -1.4186 ZZZY= -1.5954 XXYY= -285.0326 XXZZ= -281.9384 YYZZ= -94.0014 XXYZ= -2.1890 YYXZ= -0.3060 ZZXY= 1.2266 N-N= 4.944370861632D+02 E-N=-1.963644694844D+03 KE= 4.227320799724D+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 -0.004669389 0.005180970 -0.013796719 2 6 -0.000418658 0.000292833 -0.001330289 3 6 0.002742442 0.000222350 0.000331327 4 1 -0.000046401 -0.000204003 -0.003426064 5 1 -0.001045284 0.002475466 0.000990668 6 1 -0.001324218 -0.002442820 0.001686465 7 6 -0.000551273 -0.000042526 0.000261893 8 6 0.000084988 -0.000434860 -0.000149378 9 6 -0.000118173 0.000147347 0.000000424 10 6 0.000086583 0.000158856 -0.000090951 11 6 -0.000031212 0.000154996 0.000196939 12 6 -0.000195613 -0.000357736 0.000217841 13 1 -0.000337294 0.000272520 0.000455753 14 1 0.000019269 -0.000096858 0.000021057 15 8 -0.000095009 -0.000020458 -0.000011384 16 1 0.000018167 -0.000026316 0.000039076 17 1 -0.000005782 -0.000032449 -0.000011012 18 1 0.000023263 0.000139895 -0.000023036 19 1 0.006293900 -0.021095820 0.005521142 20 1 -0.014762282 0.003852408 0.003726265 21 1 0.014331977 0.011856207 0.005389984 ------------------------------------------------------------------- Cartesian Forces: Max 0.021095820 RMS 0.004743332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022614376 RMS 0.003523640 Search for a local minimum. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00814 0.00986 0.01245 0.01704 0.01851 Eigenvalues --- 0.01993 0.02013 0.02093 0.02123 0.02187 Eigenvalues --- 0.02199 0.02307 0.02336 0.02716 0.06754 Eigenvalues --- 0.07090 0.07611 0.07860 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22937 0.24000 0.24995 0.24997 0.24999 Eigenvalues --- 0.25000 0.29840 0.31433 0.32316 0.32759 Eigenvalues --- 0.33481 0.33556 0.34185 0.34882 0.35515 Eigenvalues --- 0.35744 0.35887 0.36009 0.38373 0.39520 Eigenvalues --- 0.42597 0.42944 0.46047 0.49148 0.52157 Eigenvalues --- 0.53586 0.61296 RFO step: Lambda=-3.95262269D-03 EMin= 8.13732044D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01902266 RMS(Int)= 0.00018483 Iteration 2 RMS(Cart)= 0.00029239 RMS(Int)= 0.00002546 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82776 -0.00084 0.00000 -0.00253 -0.00253 2.82523 R2 2.14984 -0.02261 0.00000 -0.07479 -0.07479 2.07504 R3 2.10270 -0.01558 0.00000 -0.04764 -0.04764 2.05507 R4 2.11894 -0.01924 0.00000 -0.06044 -0.06044 2.05849 R5 2.80319 0.00012 0.00000 0.00036 0.00036 2.80355 R6 2.64078 0.00141 0.00000 0.00304 0.00304 2.64382 R7 2.05866 -0.00343 0.00000 -0.00972 -0.00972 2.04894 R8 2.08215 -0.00284 0.00000 -0.00838 -0.00838 2.07376 R9 2.08086 -0.00320 0.00000 -0.00944 -0.00944 2.07143 R10 2.70581 0.00001 0.00000 0.00005 0.00005 2.70586 R11 2.71138 0.00034 0.00000 0.00087 0.00087 2.71225 R12 2.58074 0.00005 0.00000 0.00009 0.00009 2.58083 R13 2.04068 0.00000 0.00000 0.00001 0.00001 2.04069 R14 2.66760 -0.00025 0.00000 -0.00060 -0.00060 2.66700 R15 2.04847 -0.00001 0.00000 -0.00003 -0.00003 2.04844 R16 2.67001 -0.00026 0.00000 -0.00062 -0.00062 2.66940 R17 2.49929 0.00008 0.00000 0.00013 0.00013 2.49942 R18 2.57480 0.00014 0.00000 0.00027 0.00027 2.57507 R19 2.04484 -0.00003 0.00000 -0.00008 -0.00008 2.04476 R20 2.04259 -0.00044 0.00000 -0.00122 -0.00122 2.04137 R21 1.83111 0.00004 0.00000 0.00008 0.00008 1.83118 A1 1.89126 0.00184 0.00000 0.01203 0.01193 1.90320 A2 1.93574 0.00164 0.00000 0.00794 0.00791 1.94365 A3 1.95850 0.00231 0.00000 0.01534 0.01524 1.97374 A4 1.88778 -0.00224 0.00000 -0.01635 -0.01637 1.87141 A5 1.87040 -0.00128 0.00000 -0.00358 -0.00374 1.86666 A6 1.91747 -0.00248 0.00000 -0.01654 -0.01658 1.90089 A7 1.99911 -0.00166 0.00000 -0.00652 -0.00652 1.99259 A8 2.12162 0.00290 0.00000 0.01143 0.01143 2.13305 A9 2.16230 -0.00124 0.00000 -0.00485 -0.00486 2.15745 A10 2.02684 -0.00024 0.00000 -0.00181 -0.00181 2.02503 A11 1.88960 0.00047 0.00000 0.00309 0.00309 1.89269 A12 1.89517 0.00074 0.00000 0.00462 0.00462 1.89979 A13 1.90261 -0.00023 0.00000 -0.00168 -0.00168 1.90093 A14 1.90544 -0.00040 0.00000 -0.00283 -0.00283 1.90261 A15 1.83453 -0.00036 0.00000 -0.00133 -0.00134 1.83319 A16 2.13172 -0.00154 0.00000 -0.00609 -0.00609 2.12563 A17 2.10977 0.00207 0.00000 0.00813 0.00813 2.11790 A18 2.04166 -0.00053 0.00000 -0.00204 -0.00204 2.03962 A19 2.12268 0.00036 0.00000 0.00154 0.00154 2.12422 A20 2.09700 -0.00021 0.00000 -0.00094 -0.00095 2.09606 A21 2.06346 -0.00015 0.00000 -0.00056 -0.00056 2.06289 A22 2.08715 0.00003 0.00000 -0.00006 -0.00006 2.08709 A23 2.10434 -0.00001 0.00000 0.00006 0.00006 2.10440 A24 2.09169 -0.00002 0.00000 0.00000 0.00000 2.09169 A25 2.10420 -0.00012 0.00000 -0.00065 -0.00065 2.10355 A26 2.14469 0.00006 0.00000 0.00031 0.00031 2.14501 A27 2.03429 0.00006 0.00000 0.00033 0.00033 2.03462 A28 2.08516 0.00016 0.00000 0.00063 0.00063 2.08579 A29 2.07058 -0.00009 0.00000 -0.00037 -0.00037 2.07021 A30 2.12745 -0.00007 0.00000 -0.00026 -0.00026 2.12719 A31 2.12548 0.00012 0.00000 0.00058 0.00058 2.12605 A32 2.08932 0.00031 0.00000 0.00196 0.00195 2.09127 A33 2.06838 -0.00043 0.00000 -0.00256 -0.00257 2.06581 A34 1.96674 -0.00003 0.00000 -0.00017 -0.00017 1.96657 D1 -1.81844 0.00053 0.00000 0.00566 0.00571 -1.81273 D2 1.30499 0.00057 0.00000 0.00913 0.00920 1.31419 D3 0.25116 -0.00012 0.00000 -0.00222 -0.00224 0.24893 D4 -2.90859 -0.00008 0.00000 0.00125 0.00125 -2.90734 D5 2.40302 -0.00045 0.00000 -0.00675 -0.00681 2.39621 D6 -0.75674 -0.00041 0.00000 -0.00328 -0.00332 -0.76006 D7 3.03854 0.00000 0.00000 -0.00080 -0.00081 3.03773 D8 -1.09866 -0.00009 0.00000 -0.00184 -0.00185 -1.10052 D9 0.88431 0.00011 0.00000 0.00054 0.00053 0.88484 D10 -0.08441 -0.00009 0.00000 -0.00456 -0.00454 -0.08896 D11 2.06157 -0.00018 0.00000 -0.00559 -0.00559 2.05599 D12 -2.23863 0.00002 0.00000 -0.00322 -0.00321 -2.24184 D13 3.13772 -0.00014 0.00000 -0.00653 -0.00654 3.13118 D14 -0.01232 -0.00016 0.00000 -0.00719 -0.00720 -0.01952 D15 -0.02378 -0.00009 0.00000 -0.00272 -0.00271 -0.02649 D16 3.10937 -0.00011 0.00000 -0.00338 -0.00337 3.10599 D17 3.13737 -0.00007 0.00000 -0.00313 -0.00313 3.13424 D18 -0.01493 0.00004 0.00000 0.00141 0.00141 -0.01352 D19 0.00391 -0.00006 0.00000 -0.00254 -0.00254 0.00137 D20 3.13479 0.00005 0.00000 0.00200 0.00200 3.13679 D21 -3.12886 0.00007 0.00000 0.00271 0.00271 -3.12615 D22 0.00824 -0.00008 0.00000 -0.00330 -0.00330 0.00494 D23 0.00470 0.00005 0.00000 0.00206 0.00206 0.00676 D24 -3.14138 -0.00010 0.00000 -0.00395 -0.00396 3.13785 D25 -0.00815 0.00004 0.00000 0.00171 0.00171 -0.00643 D26 3.13624 0.00002 0.00000 0.00101 0.00101 3.13724 D27 -3.13923 -0.00007 0.00000 -0.00275 -0.00274 3.14121 D28 0.00515 -0.00009 0.00000 -0.00345 -0.00345 0.00170 D29 0.00410 -0.00001 0.00000 -0.00031 -0.00031 0.00378 D30 -3.13765 -0.00004 0.00000 -0.00170 -0.00170 -3.13935 D31 -3.14027 0.00001 0.00000 0.00038 0.00039 -3.13988 D32 0.00118 -0.00002 0.00000 -0.00100 -0.00100 0.00017 D33 0.00429 -0.00001 0.00000 -0.00016 -0.00016 0.00413 D34 -3.13913 -0.00002 0.00000 -0.00071 -0.00071 -3.13984 D35 -3.13716 0.00003 0.00000 0.00114 0.00114 -3.13602 D36 0.00260 0.00001 0.00000 0.00059 0.00059 0.00319 D37 -0.00118 -0.00000 0.00000 -0.00002 -0.00002 -0.00120 D38 3.14027 -0.00004 0.00000 -0.00136 -0.00136 3.13891 D39 -0.00866 -0.00001 0.00000 -0.00077 -0.00077 -0.00943 D40 3.13737 0.00013 0.00000 0.00516 0.00515 -3.14067 D41 3.13483 0.00000 0.00000 -0.00021 -0.00021 3.13462 D42 -0.00233 0.00015 0.00000 0.00572 0.00572 0.00339 Item Value Threshold Converged? Maximum Force 0.022614 0.000450 NO RMS Force 0.003524 0.000300 NO Maximum Displacement 0.095649 0.001800 NO RMS Displacement 0.018932 0.001200 NO Predicted change in Energy=-2.003517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013703 -0.002127 -0.006044 2 6 0 -0.005703 0.002293 1.488870 3 6 0 1.339849 0.004284 2.113754 4 1 0 1.363146 0.108494 3.192735 5 1 0 1.853515 -0.924503 1.834891 6 1 0 1.937738 0.805748 1.664608 7 6 0 -1.198832 0.021698 2.219217 8 6 0 -1.207018 0.013109 3.651045 9 6 0 -2.372524 0.040623 4.362397 10 6 0 -3.605754 0.086483 3.677665 11 6 0 -3.642326 0.099454 2.265615 12 6 0 -2.474972 0.062405 1.563636 13 1 0 -2.524456 0.073985 0.484585 14 1 0 -4.604750 0.136562 1.772485 15 8 0 -4.772361 0.117559 4.300105 16 1 0 -4.681564 0.104246 5.264770 17 1 0 -2.357357 0.029476 5.446219 18 1 0 -0.276344 -0.021485 4.197672 19 1 0 -0.230407 1.004503 -0.370534 20 1 0 1.000348 -0.252669 -0.388675 21 1 0 -0.716964 -0.683152 -0.440697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495046 0.000000 3 C 2.500449 1.483575 0.000000 4 H 3.473532 2.188192 1.084253 0.000000 5 H 2.761291 2.106032 1.097388 1.775187 0.000000 6 H 2.673135 2.110305 1.096151 1.775244 1.740649 7 C 2.534283 1.399049 2.540930 2.742080 3.218668 8 C 3.855475 2.473514 2.974874 2.612449 3.680271 9 C 4.977869 3.722964 4.340441 3.915092 5.017884 10 C 5.165078 4.214057 5.187636 4.992556 5.849917 11 C 4.305497 3.719920 4.985398 5.090618 5.606986 12 C 2.943053 2.471132 3.854720 4.169801 4.447850 13 H 2.586264 2.712535 4.194271 4.738009 4.689023 14 H 4.951011 4.609739 5.955856 6.134630 6.545146 15 O 6.439227 5.535101 6.492462 6.234645 7.146006 16 H 7.059626 6.010947 6.796787 6.389982 7.451823 17 H 5.945595 4.603436 4.977479 4.350469 5.628785 18 H 4.213755 2.722393 2.637321 1.927361 3.306732 19 H 1.098065 2.124218 3.104485 4.004888 3.595510 20 H 1.087495 2.145302 2.538392 3.617812 2.474570 21 H 1.089308 2.167707 3.350860 4.260914 3.441498 6 7 8 9 10 6 H 0.000000 7 C 3.280304 0.000000 8 C 3.803116 1.431877 0.000000 9 C 5.142162 2.443590 1.365717 0.000000 10 C 5.941384 2.815057 2.400006 1.411317 0.000000 11 C 5.656605 2.445172 2.803141 2.452010 1.412583 12 C 4.476021 1.435262 2.442829 2.800719 2.397575 13 H 4.673233 2.183795 3.430134 3.880931 3.371220 14 H 6.577507 3.437011 3.884432 3.420479 2.151793 15 O 7.241883 4.136350 3.625446 2.401877 1.322637 16 H 7.567590 4.627271 3.832086 2.479918 1.917442 17 H 5.775034 3.428672 2.132182 1.083986 2.165532 18 H 3.464518 2.183377 1.079886 2.103560 3.371504 19 H 2.980295 2.934376 4.255552 5.283783 5.350107 20 H 2.492974 3.422392 4.611121 5.833949 6.153562 21 H 3.700888 2.793591 4.179388 5.131709 5.089043 11 12 13 14 15 11 C 0.000000 12 C 1.362668 0.000000 13 H 2.102939 1.080248 0.000000 14 H 1.082041 2.141278 2.447494 0.000000 15 O 2.327328 3.573415 4.428676 2.533242 0.000000 16 H 3.174109 4.309198 5.244445 3.493279 0.969020 17 H 3.431077 3.884504 4.964647 4.307965 2.674618 18 H 3.882951 3.432076 4.341675 4.964032 4.499332 19 H 4.405632 3.109121 2.619113 4.947800 6.575019 20 H 5.359447 3.998580 3.646029 6.019903 7.446199 21 H 4.061323 2.768357 2.167125 4.548075 6.289879 16 17 18 19 20 16 H 0.000000 17 H 2.332478 0.000000 18 H 4.534366 2.427361 0.000000 19 H 7.237397 6.269706 4.682229 0.000000 20 H 8.023276 6.737936 4.766337 1.759423 0.000000 21 H 6.992167 6.152602 4.705998 1.757795 1.771209 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.819230 -1.247005 -0.016467 2 6 0 -2.017912 0.015127 -0.007617 3 6 0 -2.834879 1.253026 0.026494 4 1 0 -2.286508 2.182102 0.134711 5 1 0 -3.434466 1.298691 -0.891478 6 1 0 -3.565551 1.172851 0.839660 7 6 0 -0.618880 0.010388 -0.012516 8 6 0 0.139549 1.224901 -0.016625 9 6 0 1.505245 1.218372 -0.012862 10 6 0 2.196042 -0.012221 0.003183 11 6 0 1.486160 -1.233450 0.010736 12 6 0 0.123646 -1.217835 -0.002487 13 1 0 -0.400472 -2.162392 0.004470 14 1 0 2.046935 -2.158733 0.024710 15 8 0 3.516064 -0.095055 0.010192 16 1 0 3.944951 0.773846 0.002054 17 1 0 2.061078 2.148975 -0.020139 18 1 0 -0.366083 2.179021 -0.028622 19 1 0 -2.785395 -1.699934 0.983261 20 1 0 -3.864029 -1.051309 -0.246130 21 1 0 -2.437416 -1.990486 -0.715071 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4155900 0.7889926 0.6460256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.6601364972 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.07D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.62D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000001 0.000652 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.678985304 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0043 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 -0.001526507 0.001368079 0.000288201 2 6 -0.000511884 -0.000414395 0.000105885 3 6 0.000472260 0.000102872 0.000046437 4 1 0.000214668 0.000090294 -0.000134856 5 1 -0.000073318 0.000031244 0.000028288 6 1 -0.000053405 -0.000087844 0.000069052 7 6 0.000457860 -0.000004754 -0.000425970 8 6 -0.000037846 0.000079732 0.000366151 9 6 0.000121367 0.000019361 0.000032784 10 6 -0.000088525 -0.000133949 -0.000042192 11 6 0.000044479 0.000031297 0.000057833 12 6 0.000539860 -0.000032213 -0.000189212 13 1 0.000255312 -0.000050212 -0.000500702 14 1 0.000029277 -0.000027579 -0.000050814 15 8 0.000030852 0.000050140 -0.000041202 16 1 0.000003703 0.000003032 0.000010848 17 1 0.000029610 -0.000026361 0.000001926 18 1 -0.000245644 -0.000045565 0.000052067 19 1 0.000306666 -0.000299813 0.000065222 20 1 0.000475026 -0.000282020 0.000113274 21 1 -0.000443812 -0.000371347 0.000146978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526507 RMS 0.000338745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465824 RMS 0.000495950 Search for a local minimum. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.98D-03 DEPred=-2.00D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.5066D-01 Trust test= 9.87D-01 RLast= 1.17D-01 DXMaxT set to 3.51D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00813 0.00985 0.01247 0.01704 0.01852 Eigenvalues --- 0.01993 0.02013 0.02093 0.02124 0.02187 Eigenvalues --- 0.02199 0.02308 0.02336 0.02716 0.06754 Eigenvalues --- 0.06948 0.07483 0.07826 0.15942 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16148 0.22001 Eigenvalues --- 0.22934 0.23986 0.24297 0.24998 0.25000 Eigenvalues --- 0.25017 0.30015 0.31836 0.32590 0.33440 Eigenvalues --- 0.33531 0.33568 0.34361 0.34872 0.35515 Eigenvalues --- 0.35744 0.35958 0.36032 0.38415 0.39568 Eigenvalues --- 0.42602 0.42944 0.46301 0.49148 0.52158 Eigenvalues --- 0.53586 0.61296 RFO step: Lambda=-9.99092937D-05 EMin= 8.13462912D-03 Quartic linear search produced a step of -0.02558. Iteration 1 RMS(Cart)= 0.01419640 RMS(Int)= 0.00007693 Iteration 2 RMS(Cart)= 0.00010378 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82523 -0.00063 0.00006 -0.00201 -0.00194 2.82328 R2 2.07504 -0.00036 0.00191 -0.00517 -0.00326 2.07179 R3 2.05507 0.00046 0.00122 -0.00115 0.00007 2.05514 R4 2.05849 0.00047 0.00155 -0.00175 -0.00020 2.05829 R5 2.80355 0.00051 -0.00001 0.00148 0.00147 2.80502 R6 2.64382 -0.00135 -0.00008 -0.00271 -0.00278 2.64103 R7 2.04894 -0.00012 0.00025 -0.00085 -0.00060 2.04834 R8 2.07376 -0.00007 0.00021 -0.00064 -0.00043 2.07334 R9 2.07143 -0.00012 0.00024 -0.00085 -0.00061 2.07082 R10 2.70586 0.00029 -0.00000 0.00069 0.00069 2.70654 R11 2.71225 -0.00059 -0.00002 -0.00142 -0.00144 2.71081 R12 2.58083 -0.00007 -0.00000 -0.00010 -0.00011 2.58073 R13 2.04069 -0.00018 -0.00000 -0.00050 -0.00050 2.04019 R14 2.66700 0.00021 0.00002 0.00047 0.00049 2.66749 R15 2.04844 0.00000 0.00000 0.00001 0.00001 2.04844 R16 2.66940 0.00010 0.00002 0.00019 0.00020 2.66960 R17 2.49942 -0.00004 -0.00000 -0.00006 -0.00007 2.49936 R18 2.57507 -0.00009 -0.00001 -0.00019 -0.00019 2.57488 R19 2.04476 -0.00000 0.00000 -0.00001 -0.00001 2.04475 R20 2.04137 0.00049 0.00003 0.00126 0.00129 2.04266 R21 1.83118 0.00001 -0.00000 0.00002 0.00002 1.83121 A1 1.90320 0.00029 -0.00031 0.00305 0.00275 1.90595 A2 1.94365 -0.00038 -0.00020 -0.00237 -0.00257 1.94108 A3 1.97374 -0.00047 -0.00039 -0.00218 -0.00257 1.97116 A4 1.87141 0.00009 0.00042 -0.00009 0.00033 1.87173 A5 1.86666 0.00022 0.00010 0.00200 0.00210 1.86876 A6 1.90089 0.00031 0.00042 -0.00012 0.00030 1.90118 A7 1.99259 0.00070 0.00017 0.00238 0.00255 1.99513 A8 2.13305 -0.00247 -0.00029 -0.00900 -0.00929 2.12376 A9 2.15745 0.00176 0.00012 0.00661 0.00673 2.16418 A10 2.02503 0.00032 0.00005 0.00193 0.00197 2.02700 A11 1.89269 -0.00010 -0.00008 -0.00038 -0.00046 1.89223 A12 1.89979 -0.00004 -0.00012 -0.00016 -0.00028 1.89952 A13 1.90093 -0.00006 0.00004 -0.00020 -0.00016 1.90077 A14 1.90261 -0.00016 0.00007 -0.00119 -0.00111 1.90150 A15 1.83319 0.00002 0.00003 -0.00019 -0.00016 1.83303 A16 2.12563 0.00186 0.00016 0.00693 0.00709 2.13272 A17 2.11790 -0.00230 -0.00021 -0.00849 -0.00870 2.10920 A18 2.03962 0.00044 0.00005 0.00158 0.00163 2.04125 A19 2.12422 -0.00033 -0.00004 -0.00126 -0.00130 2.12292 A20 2.09606 0.00034 0.00002 0.00167 0.00169 2.09774 A21 2.06289 -0.00001 0.00001 -0.00041 -0.00040 2.06249 A22 2.08709 -0.00004 0.00000 -0.00001 -0.00001 2.08709 A23 2.10440 -0.00001 -0.00000 -0.00018 -0.00019 2.10421 A24 2.09169 0.00005 -0.00000 0.00019 0.00019 2.09189 A25 2.10355 0.00008 0.00002 0.00038 0.00039 2.10395 A26 2.14501 -0.00003 -0.00001 -0.00014 -0.00015 2.14486 A27 2.03462 -0.00005 -0.00001 -0.00024 -0.00024 2.03438 A28 2.08579 -0.00004 -0.00002 -0.00016 -0.00017 2.08561 A29 2.07021 0.00008 0.00001 0.00044 0.00045 2.07066 A30 2.12719 -0.00004 0.00001 -0.00029 -0.00028 2.12691 A31 2.12605 -0.00011 -0.00001 -0.00054 -0.00055 2.12550 A32 2.09127 -0.00023 -0.00005 -0.00134 -0.00139 2.08988 A33 2.06581 0.00034 0.00007 0.00189 0.00195 2.06776 A34 1.96657 -0.00000 0.00000 -0.00004 -0.00003 1.96654 D1 -1.81273 0.00017 -0.00015 0.01719 0.01704 -1.79569 D2 1.31419 0.00017 -0.00024 0.01615 0.01592 1.33010 D3 0.24893 0.00023 0.00006 0.01757 0.01762 0.26655 D4 -2.90734 0.00023 -0.00003 0.01653 0.01650 -2.89084 D5 2.39621 -0.00000 0.00017 0.01398 0.01416 2.41037 D6 -0.76006 -0.00001 0.00009 0.01294 0.01303 -0.74703 D7 3.03773 -0.00009 0.00002 -0.00551 -0.00549 3.03224 D8 -1.10052 -0.00003 0.00005 -0.00470 -0.00466 -1.10517 D9 0.88484 -0.00008 -0.00001 -0.00521 -0.00522 0.87962 D10 -0.08896 -0.00005 0.00012 -0.00430 -0.00418 -0.09313 D11 2.05599 0.00002 0.00014 -0.00349 -0.00334 2.05264 D12 -2.24184 -0.00004 0.00008 -0.00400 -0.00391 -2.24575 D13 3.13118 0.00002 0.00017 0.00078 0.00095 3.13213 D14 -0.01952 0.00010 0.00018 0.00461 0.00479 -0.01473 D15 -0.02649 0.00001 0.00007 -0.00042 -0.00035 -0.02683 D16 3.10599 0.00009 0.00009 0.00341 0.00349 3.10949 D17 3.13424 0.00006 0.00008 0.00321 0.00331 3.13755 D18 -0.01352 0.00001 -0.00004 0.00160 0.00158 -0.01194 D19 0.00137 -0.00000 0.00007 -0.00040 -0.00034 0.00103 D20 3.13679 -0.00004 -0.00005 -0.00201 -0.00207 3.13473 D21 -3.12615 -0.00008 -0.00007 -0.00323 -0.00328 -3.12943 D22 0.00494 -0.00003 0.00008 -0.00197 -0.00188 0.00306 D23 0.00676 0.00001 -0.00005 0.00045 0.00040 0.00716 D24 3.13785 0.00005 0.00010 0.00171 0.00180 3.13965 D25 -0.00643 0.00000 -0.00004 0.00026 0.00022 -0.00621 D26 3.13724 -0.00002 -0.00003 -0.00074 -0.00077 3.13647 D27 3.14121 0.00004 0.00007 0.00184 0.00191 -3.14006 D28 0.00170 0.00002 0.00009 0.00083 0.00092 0.00263 D29 0.00378 -0.00000 0.00001 -0.00015 -0.00014 0.00364 D30 -3.13935 0.00002 0.00004 0.00074 0.00078 -3.13857 D31 -3.13988 0.00001 -0.00001 0.00085 0.00084 -3.13904 D32 0.00017 0.00004 0.00003 0.00174 0.00176 0.00194 D33 0.00413 0.00001 0.00000 0.00020 0.00020 0.00433 D34 -3.13984 -0.00002 0.00002 -0.00090 -0.00088 -3.14072 D35 -3.13602 -0.00001 -0.00003 -0.00063 -0.00066 -3.13668 D36 0.00319 -0.00004 -0.00002 -0.00173 -0.00174 0.00145 D37 -0.00120 -0.00001 0.00000 -0.00039 -0.00039 -0.00160 D38 3.13891 0.00001 0.00003 0.00046 0.00050 3.13940 D39 -0.00943 -0.00001 0.00002 -0.00035 -0.00033 -0.00977 D40 -3.14067 -0.00005 -0.00013 -0.00157 -0.00170 3.14081 D41 3.13462 0.00002 0.00001 0.00078 0.00078 3.13541 D42 0.00339 -0.00002 -0.00015 -0.00044 -0.00059 0.00280 Item Value Threshold Converged? Maximum Force 0.002466 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.058123 0.001800 NO RMS Displacement 0.014210 0.001200 NO Predicted change in Energy=-5.139653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001150 0.000976 0.001200 2 6 0 -0.002595 0.003845 1.495214 3 6 0 1.349522 0.004325 2.107654 4 1 0 1.385464 0.112577 3.185570 5 1 0 1.857623 -0.926628 1.826718 6 1 0 1.944965 0.802263 1.649854 7 6 0 -1.192444 0.024661 2.228045 8 6 0 -1.206882 0.016156 3.660188 9 6 0 -2.376410 0.041415 4.364884 10 6 0 -3.606052 0.084477 3.673026 11 6 0 -3.635189 0.097149 2.260691 12 6 0 -2.464035 0.062296 1.565155 13 1 0 -2.505628 0.071916 0.485067 14 1 0 -4.594866 0.131241 1.762038 15 8 0 -4.776088 0.114133 4.288990 16 1 0 -4.690557 0.101562 5.254158 17 1 0 -2.367190 0.029688 5.448771 18 1 0 -0.279750 -0.018120 4.212308 19 1 0 -0.231162 1.009670 -0.361560 20 1 0 0.977114 -0.267331 -0.390892 21 1 0 -0.747721 -0.669285 -0.422759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494018 0.000000 3 C 2.502294 1.484352 0.000000 4 H 3.474962 2.189938 1.083934 0.000000 5 H 2.765501 2.106201 1.097162 1.774643 0.000000 6 H 2.673478 2.110538 1.095828 1.774016 1.740108 7 C 2.525586 1.397575 2.544897 2.751398 3.220082 8 C 3.852560 2.477412 2.990937 2.637199 3.693460 9 C 4.968424 3.724435 4.356493 3.943037 5.030550 10 C 5.146319 4.211207 5.197550 5.015340 5.855163 11 C 4.280279 3.713543 4.987923 5.105153 5.604233 12 C 2.918136 2.463128 3.852387 4.176951 4.441071 13 H 2.551778 2.700038 4.183245 4.736556 4.672801 14 H 4.921356 4.601780 5.955779 6.147450 6.538951 15 O 6.418565 5.532050 6.503336 6.259574 7.152069 16 H 7.042317 6.009675 6.811204 6.418505 7.462116 17 H 5.939276 4.606798 4.997765 4.383077 5.646490 18 H 4.220357 2.731281 2.661691 1.960666 3.329383 19 H 1.096342 2.124038 3.099403 4.000048 3.591772 20 H 1.087531 2.142606 2.540712 3.619690 2.475431 21 H 1.089201 2.164934 3.354872 4.264014 3.451693 6 7 8 9 10 6 H 0.000000 7 C 3.283642 0.000000 8 C 3.820150 1.432241 0.000000 9 C 5.159899 2.442976 1.365661 0.000000 10 C 5.951657 2.813725 2.400177 1.411574 0.000000 11 C 5.657598 2.444037 2.803895 2.452601 1.412691 12 C 4.471466 1.434498 2.443712 2.801178 2.397460 13 H 4.658101 2.182810 3.430925 3.882088 3.372562 14 H 6.575123 3.435840 3.885184 3.421172 2.152165 15 O 7.253352 4.134973 3.625496 2.401979 1.322602 16 H 7.583676 4.626020 3.831974 2.479859 1.917400 17 H 5.798562 3.428283 2.132024 1.083990 2.165883 18 H 3.491212 2.184523 1.079622 2.103047 3.371296 19 H 2.970577 2.932637 4.256002 5.280045 5.340762 20 H 2.499082 3.413367 4.611014 5.827422 6.135520 21 H 3.702936 2.775987 4.165467 5.106784 5.051105 11 12 13 14 15 11 C 0.000000 12 C 1.362566 0.000000 13 H 2.104611 1.080931 0.000000 14 H 1.082034 2.141017 2.449304 0.000000 15 O 2.327216 3.573171 4.430192 2.533499 0.000000 16 H 3.174061 4.309024 5.245858 3.493557 0.969032 17 H 3.431650 3.884960 4.965814 4.308695 2.674885 18 H 3.883434 3.432928 4.342231 4.964510 4.498936 19 H 4.392755 3.097655 2.601798 4.931858 6.563989 20 H 5.332642 3.971936 3.607198 5.986729 7.426044 21 H 4.015694 2.726306 2.112762 4.496076 6.248364 16 17 18 19 20 16 H 0.000000 17 H 2.332611 0.000000 18 H 4.533761 2.426630 0.000000 19 H 7.228219 6.267609 4.688175 0.000000 20 H 8.007818 6.736041 4.778207 1.758272 0.000000 21 H 6.954678 6.130750 4.703919 1.757688 1.771337 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.799600 -1.255038 -0.015350 2 6 0 -2.016628 0.017355 -0.007623 3 6 0 -2.848236 1.246474 0.023955 4 1 0 -2.313077 2.182345 0.136482 5 1 0 -3.443625 1.285895 -0.896763 6 1 0 -3.581838 1.156571 0.833019 7 6 0 -0.619056 0.019240 -0.010017 8 6 0 0.142425 1.232271 -0.014144 9 6 0 1.508035 1.220745 -0.011751 10 6 0 2.194460 -0.012607 0.002578 11 6 0 1.480540 -1.231606 0.009997 12 6 0 0.118177 -1.211291 -0.001922 13 1 0 -0.411344 -2.153624 0.003265 14 1 0 2.037884 -2.158982 0.021799 15 8 0 3.514151 -0.100076 0.009065 16 1 0 3.946058 0.767346 0.001496 17 1 0 2.067092 2.149413 -0.019730 18 1 0 -0.359218 2.188190 -0.026656 19 1 0 -2.776653 -1.698654 0.986969 20 1 0 -3.842727 -1.073738 -0.263826 21 1 0 -2.396459 -1.997403 -0.702904 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4133962 0.7902138 0.6467540 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.8181739888 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.09D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.51D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000079 0.000111 -0.000576 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679004764 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0043 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 -0.000095207 -0.000273469 -0.000022927 2 6 0.000071836 0.000129799 0.000257401 3 6 -0.000229985 0.000140533 -0.000212422 4 1 -0.000303207 0.000030913 0.000420902 5 1 -0.000039856 -0.000113389 0.000019489 6 1 0.000021599 0.000046166 -0.000062230 7 6 0.000168466 -0.000301089 0.000101318 8 6 0.000037640 -0.000032596 -0.000128991 9 6 0.000120057 -0.000009254 -0.000033418 10 6 -0.000116205 0.000074085 -0.000143100 11 6 -0.000113006 0.000002911 0.000037781 12 6 -0.000396344 0.000045593 -0.000025957 13 1 -0.000191609 0.000063056 0.000364018 14 1 -0.000021693 -0.000007851 0.000027576 15 8 0.000054260 -0.000013446 0.000003918 16 1 -0.000008193 -0.000007280 0.000009084 17 1 -0.000005220 -0.000000045 -0.000002868 18 1 0.000366769 0.000041463 -0.000059816 19 1 0.000144957 0.000648446 -0.000153668 20 1 0.000493910 -0.000205974 -0.000198444 21 1 0.000041032 -0.000258572 -0.000197646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648446 RMS 0.000185825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001967722 RMS 0.000411503 Search for a local minimum. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.95D-05 DEPred=-5.14D-05 R= 3.79D-01 Trust test= 3.79D-01 RLast= 4.53D-02 DXMaxT set to 3.51D-01 ITU= 0 1 0 Eigenvalues --- 0.00727 0.00977 0.01247 0.01703 0.01859 Eigenvalues --- 0.01993 0.02013 0.02094 0.02131 0.02190 Eigenvalues --- 0.02201 0.02308 0.02337 0.02716 0.06743 Eigenvalues --- 0.06825 0.07442 0.07835 0.15910 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.16240 0.22000 Eigenvalues --- 0.22912 0.23916 0.24879 0.24998 0.25000 Eigenvalues --- 0.29500 0.31481 0.32467 0.33004 0.33469 Eigenvalues --- 0.33535 0.33986 0.34836 0.35515 0.35701 Eigenvalues --- 0.35744 0.35977 0.38214 0.39109 0.42590 Eigenvalues --- 0.42816 0.45162 0.49074 0.51429 0.52232 Eigenvalues --- 0.53586 0.61297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.56826840D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17765 -0.17765 Iteration 1 RMS(Cart)= 0.00632215 RMS(Int)= 0.00001163 Iteration 2 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82328 0.00057 -0.00035 0.00122 0.00088 2.82416 R2 2.07179 0.00062 -0.00058 0.00199 0.00142 2.07320 R3 2.05514 0.00057 0.00001 0.00136 0.00137 2.05651 R4 2.05829 0.00021 -0.00004 0.00081 0.00077 2.05907 R5 2.80502 -0.00043 0.00026 -0.00088 -0.00062 2.80440 R6 2.64103 0.00017 -0.00049 0.00042 -0.00008 2.64096 R7 2.04834 0.00041 -0.00011 0.00082 0.00071 2.04905 R8 2.07334 0.00007 -0.00008 0.00022 0.00014 2.07348 R9 2.07082 0.00007 -0.00011 0.00024 0.00013 2.07094 R10 2.70654 -0.00027 0.00012 -0.00046 -0.00034 2.70620 R11 2.71081 0.00050 -0.00026 0.00087 0.00062 2.71143 R12 2.58073 -0.00008 -0.00002 -0.00010 -0.00012 2.58060 R13 2.04019 0.00028 -0.00009 0.00051 0.00042 2.04061 R14 2.66749 0.00008 0.00009 0.00006 0.00014 2.66763 R15 2.04844 -0.00000 0.00000 -0.00001 -0.00000 2.04844 R16 2.66960 -0.00009 0.00004 -0.00013 -0.00009 2.66951 R17 2.49936 -0.00004 -0.00001 -0.00003 -0.00004 2.49931 R18 2.57488 0.00011 -0.00003 0.00015 0.00012 2.57500 R19 2.04475 0.00001 -0.00000 0.00001 0.00001 2.04476 R20 2.04266 -0.00036 0.00023 -0.00069 -0.00046 2.04220 R21 1.83121 0.00001 0.00000 0.00001 0.00001 1.83122 A1 1.90595 -0.00006 0.00049 -0.00033 0.00016 1.90611 A2 1.94108 -0.00013 -0.00046 -0.00075 -0.00121 1.93987 A3 1.97116 0.00025 -0.00046 0.00124 0.00079 1.97195 A4 1.87173 -0.00005 0.00006 -0.00057 -0.00051 1.87122 A5 1.86876 0.00014 0.00037 0.00121 0.00158 1.87035 A6 1.90118 -0.00016 0.00005 -0.00082 -0.00077 1.90042 A7 1.99513 -0.00016 0.00045 -0.00054 -0.00008 1.99505 A8 2.12376 0.00197 -0.00165 0.00539 0.00374 2.12750 A9 2.16418 -0.00181 0.00120 -0.00485 -0.00366 2.16052 A10 2.02700 -0.00046 0.00035 -0.00203 -0.00168 2.02532 A11 1.89223 0.00001 -0.00008 0.00004 -0.00004 1.89218 A12 1.89952 0.00008 -0.00005 0.00046 0.00041 1.89993 A13 1.90077 0.00015 -0.00003 0.00030 0.00028 1.90105 A14 1.90150 0.00019 -0.00020 0.00083 0.00063 1.90213 A15 1.83303 0.00007 -0.00003 0.00065 0.00062 1.83365 A16 2.13272 -0.00174 0.00126 -0.00471 -0.00346 2.12927 A17 2.10920 0.00184 -0.00155 0.00505 0.00350 2.11270 A18 2.04125 -0.00010 0.00029 -0.00034 -0.00005 2.04120 A19 2.12292 0.00012 -0.00023 0.00036 0.00013 2.12305 A20 2.09774 -0.00030 0.00030 -0.00117 -0.00087 2.09687 A21 2.06249 0.00018 -0.00007 0.00082 0.00075 2.06324 A22 2.08709 0.00003 -0.00000 0.00000 0.00000 2.08709 A23 2.10421 -0.00001 -0.00003 0.00003 -0.00000 2.10421 A24 2.09189 -0.00002 0.00003 -0.00004 -0.00000 2.09188 A25 2.10395 0.00002 0.00007 -0.00001 0.00006 2.10400 A26 2.14486 -0.00004 -0.00003 -0.00008 -0.00011 2.14475 A27 2.03438 0.00003 -0.00004 0.00009 0.00005 2.03443 A28 2.08561 -0.00003 -0.00003 -0.00001 -0.00005 2.08557 A29 2.07066 -0.00002 0.00008 -0.00015 -0.00007 2.07059 A30 2.12691 0.00005 -0.00005 0.00017 0.00012 2.12703 A31 2.12550 -0.00004 -0.00010 0.00001 -0.00009 2.12541 A32 2.08988 0.00023 -0.00025 0.00091 0.00066 2.09054 A33 2.06776 -0.00019 0.00035 -0.00092 -0.00057 2.06719 A34 1.96654 0.00002 -0.00001 0.00006 0.00006 1.96659 D1 -1.79569 0.00021 0.00303 0.00321 0.00624 -1.78945 D2 1.33010 0.00019 0.00283 0.00340 0.00623 1.33633 D3 0.26655 0.00003 0.00313 0.00185 0.00498 0.27154 D4 -2.89084 0.00002 0.00293 0.00204 0.00498 -2.88587 D5 2.41037 -0.00009 0.00252 0.00113 0.00364 2.41401 D6 -0.74703 -0.00010 0.00232 0.00132 0.00364 -0.74340 D7 3.03224 0.00002 -0.00098 -0.00066 -0.00164 3.03060 D8 -1.10517 -0.00010 -0.00083 -0.00168 -0.00251 -1.10768 D9 0.87962 0.00003 -0.00093 -0.00066 -0.00159 0.87803 D10 -0.09313 -0.00000 -0.00074 -0.00096 -0.00171 -0.09484 D11 2.05264 -0.00012 -0.00059 -0.00198 -0.00258 2.05007 D12 -2.24575 0.00001 -0.00069 -0.00096 -0.00166 -2.24741 D13 3.13213 -0.00002 0.00017 -0.00048 -0.00031 3.13182 D14 -0.01473 -0.00008 0.00085 -0.00275 -0.00190 -0.01663 D15 -0.02683 -0.00002 -0.00006 -0.00022 -0.00028 -0.02711 D16 3.10949 -0.00008 0.00062 -0.00249 -0.00186 3.10762 D17 3.13755 -0.00003 0.00059 -0.00139 -0.00080 3.13675 D18 -0.01194 -0.00001 0.00028 -0.00065 -0.00037 -0.01231 D19 0.00103 0.00002 -0.00006 0.00078 0.00072 0.00175 D20 3.13473 0.00005 -0.00037 0.00152 0.00115 3.13587 D21 -3.12943 0.00004 -0.00058 0.00138 0.00080 -3.12863 D22 0.00306 0.00001 -0.00033 0.00064 0.00031 0.00338 D23 0.00716 -0.00002 0.00007 -0.00079 -0.00072 0.00644 D24 3.13965 -0.00005 0.00032 -0.00152 -0.00121 3.13845 D25 -0.00621 -0.00001 0.00004 -0.00036 -0.00032 -0.00654 D26 3.13647 -0.00000 -0.00014 0.00003 -0.00011 3.13636 D27 -3.14006 -0.00003 0.00034 -0.00108 -0.00074 -3.14080 D28 0.00263 -0.00002 0.00016 -0.00069 -0.00053 0.00210 D29 0.00364 -0.00000 -0.00003 -0.00008 -0.00010 0.00354 D30 -3.13857 -0.00001 0.00014 -0.00025 -0.00011 -3.13868 D31 -3.13904 -0.00001 0.00015 -0.00046 -0.00031 -3.13935 D32 0.00194 -0.00002 0.00031 -0.00064 -0.00032 0.00161 D33 0.00433 -0.00000 0.00004 0.00006 0.00010 0.00443 D34 -3.14072 0.00001 -0.00016 0.00040 0.00024 -3.14048 D35 -3.13668 0.00001 -0.00012 0.00023 0.00011 -3.13657 D36 0.00145 0.00001 -0.00031 0.00056 0.00025 0.00171 D37 -0.00160 -0.00000 -0.00007 -0.00005 -0.00012 -0.00171 D38 3.13940 -0.00001 0.00009 -0.00022 -0.00013 3.13927 D39 -0.00977 0.00001 -0.00006 0.00039 0.00033 -0.00943 D40 3.14081 0.00004 -0.00030 0.00110 0.00080 -3.14157 D41 3.13541 0.00000 0.00014 0.00004 0.00018 3.13559 D42 0.00280 0.00003 -0.00010 0.00076 0.00065 0.00345 Item Value Threshold Converged? Maximum Force 0.001968 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.022872 0.001800 NO RMS Displacement 0.006324 0.001200 NO Predicted change in Energy=-1.784578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003946 0.000360 -0.002175 2 6 0 -0.004627 0.003801 1.492279 3 6 0 1.344307 0.005703 2.110907 4 1 0 1.373370 0.116108 3.189191 5 1 0 1.853560 -0.926151 1.834791 6 1 0 1.942102 0.802877 1.654678 7 6 0 -1.195210 0.023826 2.223862 8 6 0 -1.206168 0.015295 3.655856 9 6 0 -2.373832 0.040624 4.363507 10 6 0 -3.605294 0.084194 3.674769 11 6 0 -3.638114 0.097421 2.262570 12 6 0 -2.468705 0.062497 1.563984 13 1 0 -2.513646 0.073327 0.484287 14 1 0 -4.599117 0.132124 1.766508 15 8 0 -4.773662 0.113818 4.293845 16 1 0 -4.685624 0.100741 5.258787 17 1 0 -2.361842 0.028768 5.447364 18 1 0 -0.277013 -0.018680 4.205025 19 1 0 -0.219058 1.010770 -0.366797 20 1 0 0.984066 -0.272412 -0.388522 21 1 0 -0.742470 -0.668026 -0.430397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494483 0.000000 3 C 2.502341 1.484023 0.000000 4 H 3.474700 2.188835 1.084311 0.000000 5 H 2.766575 2.105939 1.097238 1.775186 0.000000 6 H 2.673133 2.110603 1.095897 1.774779 1.740637 7 C 2.528589 1.397534 2.542092 2.745538 3.216959 8 C 3.853023 2.474853 2.981925 2.623348 3.683005 9 C 4.971381 3.722692 4.347411 3.927625 5.019950 10 C 5.153014 4.211238 5.191374 5.002389 5.848538 11 C 4.289882 3.715419 4.985572 5.096464 5.602604 12 C 2.927579 2.465820 3.852454 4.172015 4.442153 13 H 2.565198 2.704822 4.187394 4.735740 4.679242 14 H 4.932929 4.604455 5.954736 6.139616 6.539239 15 O 6.426056 5.532140 6.496649 6.245500 7.144827 16 H 7.048394 6.008969 6.802811 6.402723 7.452461 17 H 5.940979 4.604322 4.986784 4.365636 5.633130 18 H 4.216614 2.726479 2.648509 1.942640 3.313737 19 H 1.097091 2.125120 3.097304 3.997662 3.590877 20 H 1.088257 2.142713 2.540525 3.619743 2.475180 21 H 1.089611 2.166206 3.356602 4.265333 3.455007 6 7 8 9 10 6 H 0.000000 7 C 3.282319 0.000000 8 C 3.812689 1.432062 0.000000 9 C 5.152288 2.442850 1.365596 0.000000 10 C 5.947342 2.813766 2.400190 1.411650 0.000000 11 C 5.657385 2.444319 2.803989 2.452666 1.412642 12 C 4.473433 1.434825 2.443799 2.801215 2.397440 13 H 4.664306 2.183311 3.430994 3.881877 3.372090 14 H 6.576470 3.436202 3.885279 3.421209 2.152079 15 O 7.248551 4.135003 3.625432 2.401956 1.322580 16 H 7.576895 4.625978 3.831880 2.479823 1.917420 17 H 5.788579 3.428122 2.131962 1.083987 2.165949 18 H 3.479037 2.184010 1.079847 2.103636 3.371826 19 H 2.966512 2.939123 4.259941 5.287723 5.353447 20 H 2.499749 3.414901 4.608350 5.827113 6.140010 21 H 3.703784 2.780058 4.168862 5.113223 5.061026 11 12 13 14 15 11 C 0.000000 12 C 1.362630 0.000000 13 H 2.104115 1.080687 0.000000 14 H 1.082040 2.141149 2.448823 0.000000 15 O 2.327190 3.573178 4.429678 2.533423 0.000000 16 H 3.174051 4.309032 5.245387 3.493491 0.969038 17 H 3.431689 3.884996 4.965598 4.308687 2.674830 18 H 3.883762 3.432958 4.342222 4.964846 4.499477 19 H 4.408823 3.112563 2.620740 4.950548 6.578033 20 H 5.341312 3.980712 3.621508 5.998311 7.431364 21 H 4.027746 2.736989 2.126809 4.510028 6.259413 16 17 18 19 20 16 H 0.000000 17 H 2.332531 0.000000 18 H 4.534371 2.427379 0.000000 19 H 7.240549 6.273780 4.686650 0.000000 20 H 8.011037 6.733748 4.770260 1.759130 0.000000 21 H 6.964645 6.136445 4.703769 1.759648 1.771776 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.807135 -1.252028 -0.015931 2 6 0 -2.016578 0.016211 -0.007748 3 6 0 -2.840977 1.249748 0.025104 4 1 0 -2.298802 2.181764 0.139660 5 1 0 -3.434717 1.294466 -0.896527 6 1 0 -3.575931 1.163181 0.833397 7 6 0 -0.619047 0.015256 -0.010832 8 6 0 0.140610 1.229219 -0.014875 9 6 0 1.506171 1.219815 -0.012244 10 6 0 2.194549 -0.012528 0.002652 11 6 0 1.482622 -1.232632 0.010517 12 6 0 0.120167 -1.214459 -0.001640 13 1 0 -0.407224 -2.157700 0.004665 14 1 0 2.041530 -2.159064 0.022980 15 8 0 3.514361 -0.097798 0.009270 16 1 0 3.944877 0.770319 0.001264 17 1 0 2.063783 2.149349 -0.020268 18 1 0 -0.363336 2.184184 -0.027118 19 1 0 -2.791635 -1.693581 0.988260 20 1 0 -3.848703 -1.063759 -0.268907 21 1 0 -2.407016 -1.998390 -0.701570 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4130561 0.7901507 0.6467100 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.7960924870 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.56D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000020 0.000012 0.000273 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679025482 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0043 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 -0.000150325 -0.000254499 -0.000003904 2 6 -0.000022823 0.000157599 -0.000005578 3 6 0.000076545 0.000137058 -0.000075497 4 1 -0.000003381 0.000025022 -0.000015663 5 1 -0.000003411 -0.000048671 0.000042920 6 1 0.000019277 -0.000022311 -0.000012316 7 6 0.000033754 -0.000163159 -0.000007252 8 6 -0.000084540 -0.000024859 0.000091289 9 6 0.000055856 -0.000007695 0.000006037 10 6 -0.000047183 0.000026359 -0.000039551 11 6 -0.000015532 0.000004981 0.000020474 12 6 -0.000085907 -0.000012759 0.000013911 13 1 -0.000018392 0.000013035 0.000064109 14 1 -0.000004321 0.000003326 0.000009579 15 8 0.000030593 -0.000004911 0.000001203 16 1 -0.000003119 -0.000004452 0.000001429 17 1 -0.000018866 0.000002795 0.000002432 18 1 -0.000026886 0.000003304 -0.000016403 19 1 0.000141853 0.000197012 0.000017404 20 1 0.000096700 -0.000062860 -0.000057472 21 1 0.000030109 0.000035684 -0.000037150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254499 RMS 0.000068520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238685 RMS 0.000062859 Search for a local minimum. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.07D-05 DEPred=-1.78D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 5.8974D-01 4.8642D-02 Trust test= 1.16D+00 RLast= 1.62D-02 DXMaxT set to 3.51D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00469 0.00966 0.01247 0.01704 0.01859 Eigenvalues --- 0.01995 0.02013 0.02094 0.02123 0.02189 Eigenvalues --- 0.02201 0.02307 0.02337 0.02716 0.06751 Eigenvalues --- 0.06864 0.07320 0.07831 0.15951 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16201 0.16241 0.22001 Eigenvalues --- 0.22968 0.24066 0.24984 0.25000 0.25309 Eigenvalues --- 0.29551 0.31623 0.32491 0.32781 0.33470 Eigenvalues --- 0.33538 0.33868 0.34836 0.35515 0.35742 Eigenvalues --- 0.35752 0.35992 0.38450 0.38936 0.42586 Eigenvalues --- 0.42830 0.46642 0.49116 0.51573 0.52204 Eigenvalues --- 0.53586 0.61290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.09956986D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.53802 -0.46198 Iteration 1 RMS(Cart)= 0.00914472 RMS(Int)= 0.00009251 Iteration 2 RMS(Cart)= 0.00009502 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82416 0.00008 0.00086 -0.00035 0.00051 2.82467 R2 2.07320 0.00015 0.00133 -0.00082 0.00051 2.07371 R3 2.05651 0.00012 0.00278 -0.00160 0.00117 2.05768 R4 2.05907 -0.00003 0.00146 -0.00172 -0.00026 2.05880 R5 2.80440 0.00006 -0.00056 0.00094 0.00038 2.80478 R6 2.64096 0.00023 -0.00144 0.00188 0.00044 2.64139 R7 2.04905 -0.00001 0.00115 -0.00108 0.00006 2.04911 R8 2.07348 0.00003 0.00009 0.00001 0.00010 2.07358 R9 2.07094 -0.00000 -0.00002 -0.00012 -0.00014 2.07081 R10 2.70620 0.00010 -0.00036 0.00087 0.00051 2.70671 R11 2.71143 0.00010 0.00057 -0.00003 0.00053 2.71196 R12 2.58060 -0.00002 -0.00030 0.00012 -0.00018 2.58042 R13 2.04061 -0.00003 0.00062 -0.00071 -0.00009 2.04052 R14 2.66763 -0.00001 0.00051 -0.00039 0.00013 2.66776 R15 2.04844 0.00000 -0.00000 0.00002 0.00001 2.04845 R16 2.66951 -0.00005 -0.00009 -0.00016 -0.00025 2.66925 R17 2.49931 -0.00002 -0.00011 -0.00000 -0.00012 2.49920 R18 2.57500 0.00003 0.00015 -0.00003 0.00013 2.57512 R19 2.04476 -0.00000 0.00001 -0.00002 -0.00000 2.04476 R20 2.04220 -0.00006 -0.00033 0.00001 -0.00032 2.04189 R21 1.83122 0.00000 0.00003 -0.00002 0.00002 1.83123 A1 1.90611 -0.00012 0.00159 -0.00251 -0.00092 1.90518 A2 1.93987 -0.00001 -0.00360 0.00199 -0.00162 1.93825 A3 1.97195 0.00012 0.00038 0.00166 0.00203 1.97398 A4 1.87122 -0.00003 -0.00087 -0.00087 -0.00174 1.86948 A5 1.87035 0.00007 0.00414 -0.00114 0.00299 1.87334 A6 1.90042 -0.00004 -0.00140 0.00062 -0.00078 1.89964 A7 1.99505 -0.00023 0.00101 -0.00244 -0.00144 1.99361 A8 2.12750 0.00024 0.00319 -0.00135 0.00184 2.12934 A9 2.16052 -0.00001 -0.00421 0.00381 -0.00039 2.16013 A10 2.02532 -0.00002 -0.00245 0.00175 -0.00070 2.02463 A11 1.89218 0.00001 -0.00030 0.00024 -0.00006 1.89212 A12 1.89993 0.00003 0.00070 -0.00006 0.00063 1.90056 A13 1.90105 -0.00001 0.00048 -0.00077 -0.00029 1.90076 A14 1.90213 -0.00000 0.00075 -0.00071 0.00004 1.90217 A15 1.83365 0.00000 0.00117 -0.00068 0.00049 1.83415 A16 2.12927 -0.00002 -0.00364 0.00331 -0.00033 2.12893 A17 2.11270 0.00015 0.00298 -0.00194 0.00104 2.11374 A18 2.04120 -0.00013 0.00065 -0.00136 -0.00071 2.04049 A19 2.12305 0.00006 -0.00034 0.00071 0.00037 2.12341 A20 2.09687 -0.00003 -0.00097 0.00062 -0.00035 2.09652 A21 2.06324 -0.00003 0.00131 -0.00133 -0.00002 2.06323 A22 2.08709 0.00001 0.00000 0.00002 0.00002 2.08712 A23 2.10421 0.00001 -0.00009 0.00029 0.00020 2.10441 A24 2.09188 -0.00002 0.00008 -0.00031 -0.00023 2.09166 A25 2.10400 -0.00000 0.00030 -0.00032 -0.00002 2.10399 A26 2.14475 -0.00001 -0.00028 0.00012 -0.00017 2.14459 A27 2.03443 0.00002 -0.00001 0.00020 0.00018 2.03461 A28 2.08557 0.00001 -0.00017 0.00017 -0.00000 2.08556 A29 2.07059 -0.00002 0.00006 -0.00017 -0.00011 2.07048 A30 2.12703 0.00001 0.00011 0.00000 0.00011 2.12714 A31 2.12541 0.00005 -0.00044 0.00077 0.00034 2.12575 A32 2.09054 -0.00000 0.00068 -0.00062 0.00006 2.09060 A33 2.06719 -0.00005 -0.00024 -0.00016 -0.00041 2.06679 A34 1.96659 0.00001 0.00010 -0.00001 0.00009 1.96668 D1 -1.78945 0.00013 0.02035 0.00672 0.02707 -1.76238 D2 1.33633 0.00014 0.01981 0.00822 0.02804 1.36437 D3 0.27154 0.00002 0.01811 0.00528 0.02339 0.29492 D4 -2.88587 0.00003 0.01757 0.00678 0.02435 -2.86151 D5 2.41401 0.00005 0.01383 0.00881 0.02263 2.43664 D6 -0.74340 0.00005 0.01329 0.01031 0.02360 -0.71979 D7 3.03060 -0.00002 -0.00581 -0.00321 -0.00902 3.02158 D8 -1.10768 -0.00005 -0.00716 -0.00279 -0.00996 -1.11763 D9 0.87803 -0.00003 -0.00559 -0.00350 -0.00908 0.86895 D10 -0.09484 -0.00003 -0.00534 -0.00469 -0.01003 -0.10487 D11 2.05007 -0.00006 -0.00670 -0.00427 -0.01097 2.03910 D12 -2.24741 -0.00004 -0.00512 -0.00498 -0.01009 -2.25750 D13 3.13182 -0.00003 -0.00019 -0.00280 -0.00298 3.12884 D14 -0.01663 -0.00003 -0.00159 -0.00179 -0.00337 -0.02000 D15 -0.02711 -0.00002 -0.00072 -0.00121 -0.00193 -0.02904 D16 3.10762 -0.00003 -0.00212 -0.00020 -0.00232 3.10531 D17 3.13675 -0.00001 -0.00007 -0.00043 -0.00049 3.13627 D18 -0.01231 -0.00000 -0.00001 -0.00028 -0.00028 -0.01259 D19 0.00175 -0.00000 0.00128 -0.00140 -0.00012 0.00163 D20 3.13587 0.00000 0.00134 -0.00125 0.00008 3.13596 D21 -3.12863 0.00001 0.00008 0.00078 0.00087 -3.12776 D22 0.00338 -0.00000 -0.00024 -0.00019 -0.00042 0.00296 D23 0.00644 0.00001 -0.00126 0.00176 0.00050 0.00694 D24 3.13845 -0.00001 -0.00158 0.00079 -0.00079 3.13766 D25 -0.00654 -0.00000 -0.00054 0.00027 -0.00027 -0.00681 D26 3.13636 0.00000 -0.00058 0.00051 -0.00007 3.13630 D27 -3.14080 -0.00001 -0.00059 0.00013 -0.00047 -3.14127 D28 0.00210 -0.00000 -0.00063 0.00036 -0.00026 0.00184 D29 0.00354 0.00000 -0.00027 0.00057 0.00030 0.00384 D30 -3.13868 -0.00000 0.00014 -0.00028 -0.00014 -3.13883 D31 -3.13935 0.00000 -0.00024 0.00034 0.00010 -3.13925 D32 0.00161 -0.00001 0.00017 -0.00051 -0.00034 0.00127 D33 0.00443 -0.00000 0.00029 -0.00022 0.00007 0.00450 D34 -3.14048 0.00000 0.00008 -0.00013 -0.00004 -3.14052 D35 -3.13657 0.00001 -0.00009 0.00058 0.00049 -3.13608 D36 0.00171 0.00001 -0.00030 0.00067 0.00038 0.00208 D37 -0.00171 -0.00000 -0.00042 0.00027 -0.00014 -0.00186 D38 3.13927 -0.00001 -0.00003 -0.00055 -0.00057 3.13870 D39 -0.00943 -0.00001 0.00051 -0.00099 -0.00048 -0.00991 D40 -3.14157 0.00001 0.00082 -0.00003 0.00079 -3.14077 D41 3.13559 -0.00001 0.00072 -0.00109 -0.00036 3.13522 D42 0.00345 0.00001 0.00103 -0.00012 0.00091 0.00436 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.053396 0.001800 NO RMS Displacement 0.009148 0.001200 NO Predicted change in Energy=-4.121867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005658 -0.000631 -0.003525 2 6 0 -0.005589 0.005405 1.491172 3 6 0 1.343306 0.010300 2.110347 4 1 0 1.371492 0.131401 3.187539 5 1 0 1.850074 -0.925934 1.844453 6 1 0 1.943650 0.801229 1.646832 7 6 0 -1.196369 0.023857 2.222917 8 6 0 -1.206814 0.014136 3.655175 9 6 0 -2.373895 0.038474 4.363641 10 6 0 -3.605934 0.082531 3.675832 11 6 0 -3.639789 0.096889 2.263803 12 6 0 -2.470835 0.062504 1.564300 13 1 0 -2.516970 0.074968 0.484838 14 1 0 -4.601213 0.131899 1.768580 15 8 0 -4.773698 0.111092 4.295968 16 1 0 -4.684875 0.096757 5.260829 17 1 0 -2.361339 0.025659 5.447487 18 1 0 -0.277297 -0.019793 4.203637 19 1 0 -0.190802 1.015164 -0.369262 20 1 0 0.981413 -0.295829 -0.386171 21 1 0 -0.753207 -0.653090 -0.434072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494752 0.000000 3 C 2.501574 1.484223 0.000000 4 H 3.473589 2.188581 1.084344 0.000000 5 H 2.770032 2.106106 1.097291 1.775072 0.000000 6 H 2.668795 2.111184 1.095823 1.774772 1.740950 7 C 2.530318 1.397765 2.542205 2.745172 3.213433 8 C 3.854399 2.475061 2.981546 2.622993 3.675188 9 C 4.973524 3.723042 4.346920 3.926802 5.011817 10 C 5.156373 4.212027 5.191430 5.001559 5.842857 11 C 4.294132 3.716549 4.986209 5.095823 5.600055 12 C 2.931736 2.466991 3.853383 4.171705 4.441368 13 H 2.570577 2.706396 4.189056 4.735811 4.682032 14 H 4.937730 4.605726 5.955577 6.138945 6.537879 15 O 6.429647 5.532893 6.496525 6.244388 7.138606 16 H 7.051525 6.009524 6.802351 6.401508 7.444668 17 H 5.942802 4.604606 4.986094 4.364925 5.623467 18 H 4.216709 2.726155 2.647475 1.942632 3.303415 19 H 1.097360 2.124884 3.084105 3.984048 3.582398 20 H 1.088879 2.142273 2.541119 3.620234 2.475336 21 H 1.089473 2.167744 3.362963 4.271515 3.470330 6 7 8 9 10 6 H 0.000000 7 C 3.285711 0.000000 8 C 3.818165 1.432330 0.000000 9 C 5.157911 2.443253 1.365502 0.000000 10 C 5.952416 2.814322 2.400184 1.411717 0.000000 11 C 5.661408 2.444853 2.803950 2.452595 1.412507 12 C 4.476628 1.435108 2.443737 2.801123 2.397378 13 H 4.666349 2.183464 3.430925 3.881613 3.371697 14 H 6.580126 3.436722 3.885236 3.421113 2.151889 15 O 7.253756 4.135509 3.625283 2.401855 1.322519 16 H 7.582520 4.626435 3.831692 2.479712 1.917429 17 H 5.794775 3.428558 2.132005 1.083994 2.165875 18 H 3.484815 2.183999 1.079797 2.103502 3.371776 19 H 2.943856 2.951821 4.269711 5.302848 5.375473 20 H 2.502506 3.413542 4.606180 5.824995 6.138956 21 H 3.703815 2.777452 4.168081 5.111061 5.056729 11 12 13 14 15 11 C 0.000000 12 C 1.362696 0.000000 13 H 2.103787 1.080519 0.000000 14 H 1.082039 2.141275 2.448531 0.000000 15 O 2.327153 3.573171 4.429316 2.533352 0.000000 16 H 3.174015 4.308999 5.245034 3.493428 0.969047 17 H 3.431523 3.884906 4.965334 4.308443 2.674466 18 H 3.883674 3.432853 4.342186 4.964752 4.499252 19 H 4.435287 3.137638 2.650379 4.980186 6.601867 20 H 5.341545 3.981300 3.624200 5.999301 7.430297 21 H 4.021611 2.730533 2.117858 4.502781 6.254726 16 17 18 19 20 16 H 0.000000 17 H 2.332106 0.000000 18 H 4.534091 2.427439 0.000000 19 H 7.262099 6.286885 4.689352 0.000000 20 H 8.009342 6.731190 4.767272 1.758715 0.000000 21 H 6.960761 6.135106 4.704881 1.761696 1.771676 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.810250 -1.250923 -0.018128 2 6 0 -2.016721 0.015757 -0.007348 3 6 0 -2.840258 1.250057 0.027396 4 1 0 -2.297432 2.180356 0.152638 5 1 0 -3.425905 1.302108 -0.899080 6 1 0 -3.581924 1.159346 0.828978 7 6 0 -0.618961 0.014270 -0.010995 8 6 0 0.140891 1.228422 -0.016161 9 6 0 1.506361 1.219459 -0.013513 10 6 0 2.195198 -0.012685 0.002864 11 6 0 1.483740 -1.232900 0.011819 12 6 0 0.121218 -1.215187 -0.000805 13 1 0 -0.405409 -2.158651 0.007111 14 1 0 2.043054 -2.159071 0.025366 15 8 0 3.514992 -0.097272 0.009426 16 1 0 3.945149 0.771020 0.000136 17 1 0 2.063867 2.149056 -0.022458 18 1 0 -0.363323 2.183180 -0.029107 19 1 0 -2.818759 -1.679180 0.992181 20 1 0 -3.846251 -1.061152 -0.294434 21 1 0 -2.400317 -2.006457 -0.687512 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4139955 0.7896402 0.6464143 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.7303185725 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.61D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000097 0.000122 0.000103 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679040288 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0043 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 0.000016312 -0.000519009 0.000117003 2 6 -0.000112320 0.000059259 -0.000146338 3 6 0.000044862 0.000192919 0.000021521 4 1 0.000037525 0.000035226 -0.000027104 5 1 -0.000017725 -0.000031775 0.000039161 6 1 0.000007468 -0.000050764 0.000001127 7 6 -0.000051135 -0.000125581 -0.000039079 8 6 0.000021917 0.000061551 -0.000027380 9 6 0.000008595 -0.000008862 -0.000016084 10 6 -0.000001050 -0.000047912 0.000025773 11 6 0.000046283 0.000010389 -0.000000585 12 6 0.000074326 0.000017090 0.000038506 13 1 0.000012837 -0.000016862 -0.000062316 14 1 0.000009947 0.000010983 -0.000015512 15 8 -0.000015156 0.000012797 0.000007646 16 1 0.000001344 0.000002039 -0.000008390 17 1 0.000008870 -0.000003560 -0.000001741 18 1 -0.000003446 -0.000027126 0.000016801 19 1 0.000053704 0.000084284 0.000054660 20 1 -0.000132598 0.000077838 0.000054151 21 1 -0.000010562 0.000267074 -0.000031822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519009 RMS 0.000091351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193735 RMS 0.000059293 Search for a local minimum. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.48D-05 DEPred=-4.12D-06 R= 3.59D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 5.8974D-01 1.9858D-01 Trust test= 3.59D+00 RLast= 6.62D-02 DXMaxT set to 3.51D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00029 0.00959 0.01309 0.01705 0.01859 Eigenvalues --- 0.02003 0.02013 0.02096 0.02123 0.02191 Eigenvalues --- 0.02221 0.02308 0.02351 0.02717 0.06753 Eigenvalues --- 0.07158 0.07807 0.08266 0.15809 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16113 0.16201 0.16461 0.22003 Eigenvalues --- 0.23107 0.24200 0.24996 0.25001 0.27005 Eigenvalues --- 0.29465 0.31539 0.32546 0.33469 0.33529 Eigenvalues --- 0.33806 0.34857 0.35216 0.35516 0.35743 Eigenvalues --- 0.35792 0.36294 0.38696 0.40112 0.42621 Eigenvalues --- 0.42813 0.48557 0.49093 0.52113 0.53582 Eigenvalues --- 0.61197 0.69646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.14828915D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.75526 -1.00983 -0.23491 Iteration 1 RMS(Cart)= 0.06630515 RMS(Int)= 0.00497105 Iteration 2 RMS(Cart)= 0.00516463 RMS(Int)= 0.00003866 Iteration 3 RMS(Cart)= 0.00002720 RMS(Int)= 0.00003241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82467 -0.00019 0.00165 -0.00019 0.00146 2.82613 R2 2.07371 0.00005 0.00202 0.00044 0.00245 2.07616 R3 2.05768 -0.00016 0.00407 0.00245 0.00652 2.06421 R4 2.05880 -0.00014 0.00040 -0.00323 -0.00283 2.05597 R5 2.80478 0.00008 0.00033 0.00226 0.00259 2.80736 R6 2.64139 -0.00014 0.00012 -0.00018 -0.00006 2.64134 R7 2.04911 -0.00002 0.00087 -0.00003 0.00084 2.04996 R8 2.07358 0.00001 0.00028 0.00021 0.00049 2.07407 R9 2.07081 -0.00003 -0.00026 -0.00112 -0.00138 2.06942 R10 2.70671 -0.00003 0.00075 0.00168 0.00243 2.70915 R11 2.71196 -0.00012 0.00150 0.00090 0.00240 2.71436 R12 2.58042 -0.00002 -0.00053 -0.00083 -0.00136 2.57907 R13 2.04052 0.00001 0.00022 -0.00025 -0.00003 2.04049 R14 2.66776 0.00001 0.00054 0.00073 0.00127 2.66903 R15 2.04845 -0.00000 0.00002 0.00003 0.00006 2.04851 R16 2.66925 0.00003 -0.00058 -0.00073 -0.00130 2.66795 R17 2.49920 0.00001 -0.00030 -0.00040 -0.00069 2.49850 R18 2.57512 -0.00004 0.00036 0.00023 0.00059 2.57571 R19 2.04476 -0.00000 0.00001 -0.00002 -0.00001 2.04474 R20 2.04189 0.00006 -0.00091 -0.00047 -0.00137 2.04051 R21 1.83123 -0.00001 0.00005 0.00003 0.00008 1.83132 A1 1.90518 -0.00019 -0.00100 -0.00713 -0.00828 1.89691 A2 1.93825 0.00002 -0.00535 -0.00599 -0.01141 1.92683 A3 1.97398 0.00018 0.00444 0.01142 0.01584 1.98983 A4 1.86948 -0.00000 -0.00405 -0.00846 -0.01270 1.85677 A5 1.87334 -0.00005 0.00845 0.00991 0.01828 1.89161 A6 1.89964 0.00003 -0.00244 -0.00029 -0.00270 1.89694 A7 1.99361 0.00004 -0.00238 -0.00419 -0.00657 1.98705 A8 2.12934 -0.00011 0.00616 0.00431 0.01048 2.13982 A9 2.16013 0.00008 -0.00376 -0.00017 -0.00392 2.15620 A10 2.02463 0.00005 -0.00302 -0.00181 -0.00483 2.01979 A11 1.89212 -0.00002 -0.00029 -0.00079 -0.00109 1.89103 A12 1.90056 0.00002 0.00171 0.00295 0.00466 1.90522 A13 1.90076 -0.00002 -0.00028 -0.00156 -0.00185 1.89890 A14 1.90217 -0.00003 0.00061 -0.00038 0.00024 1.90241 A15 1.83415 -0.00000 0.00172 0.00196 0.00367 1.83782 A16 2.12893 0.00005 -0.00330 -0.00004 -0.00334 2.12559 A17 2.11374 -0.00012 0.00439 0.00142 0.00581 2.11955 A18 2.04049 0.00007 -0.00110 -0.00139 -0.00249 2.03801 A19 2.12341 -0.00003 0.00058 0.00063 0.00121 2.12463 A20 2.09652 0.00003 -0.00139 -0.00066 -0.00205 2.09447 A21 2.06323 -0.00000 0.00081 0.00001 0.00082 2.06405 A22 2.08712 -0.00001 0.00005 0.00006 0.00012 2.08723 A23 2.10441 -0.00001 0.00036 0.00051 0.00087 2.10528 A24 2.09166 0.00001 -0.00041 -0.00058 -0.00099 2.09067 A25 2.10399 -0.00002 0.00013 -0.00005 0.00008 2.10406 A26 2.14459 0.00001 -0.00050 -0.00055 -0.00105 2.14354 A27 2.03461 0.00000 0.00037 0.00060 0.00097 2.03558 A28 2.08556 0.00001 -0.00010 0.00009 -0.00001 2.08555 A29 2.07048 0.00001 -0.00021 -0.00004 -0.00024 2.07023 A30 2.12714 -0.00002 0.00031 -0.00006 0.00025 2.12739 A31 2.12575 -0.00002 0.00043 0.00063 0.00105 2.12680 A32 2.09060 -0.00000 0.00061 0.00000 0.00061 2.09121 A33 2.06679 0.00003 -0.00106 -0.00067 -0.00174 2.06505 A34 1.96668 -0.00000 0.00024 0.00026 0.00051 1.96719 D1 -1.76238 0.00010 0.06591 0.13640 0.20226 -1.56012 D2 1.36437 0.00007 0.06757 0.13362 0.20115 1.56552 D3 0.29492 -0.00001 0.05711 0.11803 0.17524 0.47016 D4 -2.86151 -0.00003 0.05878 0.11525 0.17412 -2.68739 D5 2.43664 0.00018 0.05313 0.12149 0.17457 2.61121 D6 -0.71979 0.00015 0.05479 0.11871 0.17345 -0.54634 D7 3.02158 -0.00005 -0.02137 -0.04978 -0.07116 2.95041 D8 -1.11763 -0.00006 -0.02412 -0.05375 -0.07786 -1.19550 D9 0.86895 -0.00006 -0.02137 -0.05034 -0.07170 0.79725 D10 -0.10487 -0.00002 -0.02318 -0.04699 -0.07017 -0.17505 D11 2.03910 -0.00003 -0.02592 -0.05096 -0.07688 1.96223 D12 -2.25750 -0.00003 -0.02317 -0.04755 -0.07071 -2.32821 D13 3.12884 0.00000 -0.00613 -0.00895 -0.01508 3.11375 D14 -0.02000 0.00000 -0.00799 -0.01001 -0.01800 -0.03801 D15 -0.02904 -0.00002 -0.00428 -0.01203 -0.01631 -0.04535 D16 3.10531 -0.00002 -0.00614 -0.01309 -0.01923 3.08608 D17 3.13627 0.00001 -0.00119 0.00033 -0.00085 3.13542 D18 -0.01259 -0.00001 -0.00066 -0.00241 -0.00305 -0.01564 D19 0.00163 0.00001 0.00058 0.00133 0.00191 0.00354 D20 3.13596 -0.00001 0.00111 -0.00140 -0.00029 3.13566 D21 -3.12776 -0.00000 0.00197 0.00246 0.00444 -3.12332 D22 0.00296 0.00000 -0.00089 -0.00159 -0.00247 0.00048 D23 0.00694 -0.00000 0.00020 0.00146 0.00166 0.00859 D24 3.13766 0.00000 -0.00266 -0.00259 -0.00526 3.13240 D25 -0.00681 -0.00001 -0.00089 -0.00253 -0.00342 -0.01022 D26 3.13630 -0.00001 -0.00045 -0.00190 -0.00235 3.13394 D27 -3.14127 0.00001 -0.00140 0.00015 -0.00124 3.14068 D28 0.00184 0.00001 -0.00097 0.00078 -0.00018 0.00166 D29 0.00384 0.00000 0.00044 0.00104 0.00148 0.00532 D30 -3.13883 0.00001 -0.00025 0.00123 0.00098 -3.13785 D31 -3.13925 -0.00000 0.00001 0.00041 0.00043 -3.13882 D32 0.00127 0.00001 -0.00068 0.00060 -0.00007 0.00119 D33 0.00450 0.00001 0.00031 0.00168 0.00198 0.00649 D34 -3.14052 0.00001 0.00001 0.00053 0.00054 -3.13998 D35 -3.13608 -0.00000 0.00096 0.00150 0.00246 -3.13363 D36 0.00208 -0.00000 0.00066 0.00035 0.00101 0.00310 D37 -0.00186 -0.00000 -0.00053 -0.00127 -0.00180 -0.00366 D38 3.13870 0.00001 -0.00119 -0.00109 -0.00228 3.13642 D39 -0.00991 -0.00001 -0.00062 -0.00292 -0.00354 -0.01345 D40 -3.14077 -0.00001 0.00219 0.00107 0.00326 -3.13751 D41 3.13522 -0.00001 -0.00032 -0.00173 -0.00205 3.13318 D42 0.00436 -0.00001 0.00249 0.00226 0.00476 0.00912 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.387118 0.001800 NO RMS Displacement 0.066684 0.001200 NO Predicted change in Energy=-6.869010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013295 -0.005847 -0.011271 2 6 0 -0.013118 0.013345 1.483897 3 6 0 1.334631 0.042999 2.108143 4 1 0 1.355518 0.243050 3.174123 5 1 0 1.824026 -0.921132 1.919561 6 1 0 1.952747 0.786317 1.593716 7 6 0 -1.203725 0.022780 2.216036 8 6 0 -1.208896 0.007257 3.649561 9 6 0 -2.371994 0.023660 4.363398 10 6 0 -3.608108 0.069356 3.681654 11 6 0 -3.649105 0.091644 2.270608 12 6 0 -2.483444 0.061030 1.564853 13 1 0 -2.536767 0.082718 0.486596 14 1 0 -4.613180 0.128193 1.780694 15 8 0 -4.771858 0.091642 4.308770 16 1 0 -4.677741 0.069984 5.273036 17 1 0 -2.355101 0.004355 5.447119 18 1 0 -0.276201 -0.026914 4.192553 19 1 0 0.014052 1.030288 -0.376610 20 1 0 0.939883 -0.459716 -0.369913 21 1 0 -0.827945 -0.528018 -0.462204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495524 0.000000 3 C 2.498045 1.485593 0.000000 4 H 3.465579 2.186959 1.084790 0.000000 5 H 2.800822 2.106691 1.097552 1.774471 0.000000 6 H 2.639124 2.115223 1.095091 1.774685 1.743022 7 C 2.538277 1.397735 2.540728 2.741564 3.185302 8 C 3.859483 2.473867 2.974352 2.618751 3.612952 9 C 4.982791 3.722356 4.338850 3.918782 4.946874 10 C 5.172805 4.213933 5.187225 4.992528 5.796044 11 C 4.316208 3.720948 4.986621 5.087781 5.577107 12 C 2.953361 2.472112 3.856577 4.166594 4.432241 13 H 2.599718 2.714448 4.197465 4.732693 4.698683 14 H 4.963202 4.611057 5.957426 6.130268 6.523648 15 O 6.447476 5.534586 6.491096 6.233384 7.087998 16 H 7.066503 6.009949 6.794548 6.390274 7.382485 17 H 5.950077 4.603487 4.976381 4.358002 5.546648 18 H 4.213832 2.721699 2.635228 1.942314 3.221346 19 H 1.098658 2.120471 2.982058 3.876464 3.515174 20 H 1.092331 2.137431 2.559162 3.636870 2.497260 21 H 1.087974 2.178147 3.407268 4.311023 3.586125 6 7 8 9 10 6 H 0.000000 7 C 3.306597 0.000000 8 C 3.850898 1.433618 0.000000 9 C 5.191933 2.444590 1.364783 0.000000 10 C 5.983028 2.816250 2.400231 1.412389 0.000000 11 C 5.685200 2.446958 2.804150 2.452632 1.411817 12 C 4.495182 1.436378 2.444048 2.801013 2.397037 13 H 4.677232 2.184389 3.431222 3.880752 3.369917 14 H 6.601475 3.438752 3.885414 3.421141 2.151111 15 O 7.285218 4.137131 3.624414 2.401448 1.322151 16 H 7.616686 4.627771 3.830469 2.479124 1.917449 17 H 5.832472 3.430146 2.131903 1.084024 2.165899 18 H 3.519020 2.183893 1.079781 2.103354 3.372224 19 H 2.774931 3.036423 4.330386 5.401314 5.523852 20 H 2.536598 3.393375 4.581647 5.797105 6.113865 21 H 3.699530 2.759992 4.163922 5.096555 5.025706 11 12 13 14 15 11 C 0.000000 12 C 1.363009 0.000000 13 H 2.102397 1.079792 0.000000 14 H 1.082031 2.141699 2.447089 0.000000 15 O 2.326946 3.573074 4.427722 2.533314 0.000000 16 H 3.173820 4.308786 5.243466 3.493424 0.969090 17 H 3.431077 3.884800 4.964467 4.307775 2.672858 18 H 3.883866 3.432850 4.342383 4.964928 4.498722 19 H 4.616009 3.308508 2.854766 5.184497 6.763045 20 H 5.323079 3.966569 3.621456 5.983917 7.403922 21 H 3.976329 2.682651 2.047754 4.448506 6.220982 16 17 18 19 20 16 H 0.000000 17 H 2.330079 0.000000 18 H 4.533254 2.428321 0.000000 19 H 7.406322 6.370341 4.698847 0.000000 20 H 7.980048 6.701503 4.741548 1.754230 0.000000 21 H 6.933362 6.126640 4.714052 1.773303 1.771553 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.826366 -1.244566 -0.031333 2 6 0 -2.016160 0.012256 -0.007702 3 6 0 -2.832577 1.252353 0.043396 4 1 0 -2.286732 2.167395 0.247165 5 1 0 -3.358058 1.359755 -0.914181 6 1 0 -3.621071 1.132919 0.793887 7 6 0 -0.618444 0.007472 -0.013074 8 6 0 0.140870 1.223442 -0.024047 9 6 0 1.505639 1.217517 -0.022115 10 6 0 2.197679 -0.013443 0.003553 11 6 0 1.489517 -1.234688 0.020696 12 6 0 0.126678 -1.220397 0.004619 13 1 0 -0.395723 -2.165249 0.022058 14 1 0 2.051280 -2.159226 0.041760 15 8 0 3.517384 -0.093487 0.011078 16 1 0 3.945069 0.775953 -0.006110 17 1 0 2.061907 2.147803 -0.037679 18 1 0 -0.366238 2.176547 -0.043014 19 1 0 -3.008505 -1.565425 1.003522 20 1 0 -3.807635 -1.056751 -0.472948 21 1 0 -2.354376 -2.065504 -0.567032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4181296 0.7877205 0.6453641 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.4992676323 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.09D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.92D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000795 0.000877 0.000624 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679119319 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0043 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 0.000823178 -0.001901424 0.001185783 2 6 -0.000265772 0.000438585 -0.001419678 3 6 0.000126016 0.000190637 0.000207872 4 1 0.000251092 0.000007210 -0.000278622 5 1 0.000063557 0.000019133 0.000103672 6 1 -0.000038794 -0.000209073 0.000123462 7 6 -0.000858610 0.000048451 0.000040963 8 6 0.000438743 0.000231539 -0.000550171 9 6 -0.000375053 -0.000015771 -0.000056415 10 6 0.000324887 -0.000231331 0.000366588 11 6 0.000289237 -0.000075131 -0.000084161 12 6 0.000701276 0.000052442 0.000237849 13 1 0.000075205 -0.000136298 -0.000442100 14 1 0.000058165 0.000073776 -0.000098698 15 8 -0.000254945 0.000039139 0.000048632 16 1 0.000022887 0.000033436 -0.000053919 17 1 0.000097685 -0.000007798 -0.000012242 18 1 -0.000087089 -0.000137961 0.000148366 19 1 -0.000479243 -0.000430978 0.000122708 20 1 -0.000960447 0.000770767 0.000473679 21 1 0.000048025 0.001240650 -0.000063569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901424 RMS 0.000483891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001723563 RMS 0.000368405 Search for a local minimum. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -7.90D-05 DEPred=-6.87D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 5.8974D-01 1.4628D+00 Trust test= 1.15D+00 RLast= 4.88D-01 DXMaxT set to 5.90D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00018 0.00959 0.01334 0.01708 0.01876 Eigenvalues --- 0.02003 0.02014 0.02096 0.02132 0.02194 Eigenvalues --- 0.02224 0.02308 0.02360 0.02718 0.06791 Eigenvalues --- 0.07290 0.07802 0.08414 0.15809 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16062 0.16178 0.16206 0.16508 0.22005 Eigenvalues --- 0.23127 0.24211 0.24998 0.25010 0.26990 Eigenvalues --- 0.29597 0.31535 0.32473 0.33469 0.33527 Eigenvalues --- 0.33805 0.34861 0.35451 0.35519 0.35744 Eigenvalues --- 0.35856 0.36475 0.38708 0.40586 0.42637 Eigenvalues --- 0.42812 0.49028 0.49154 0.52172 0.53582 Eigenvalues --- 0.61208 0.90269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-8.08098234D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.20028 1.79972 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07028059 RMS(Int)= 0.00591977 Iteration 2 RMS(Cart)= 0.00642016 RMS(Int)= 0.00007293 Iteration 3 RMS(Cart)= 0.00005869 RMS(Int)= 0.00005594 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82613 -0.00172 0.00131 -0.00302 -0.00171 2.82442 R2 2.07616 -0.00045 0.00151 0.00025 0.00176 2.07792 R3 2.06421 -0.00129 0.00366 0.00113 0.00479 2.06899 R4 2.05597 -0.00061 -0.00109 -0.00288 -0.00397 2.05201 R5 2.80736 0.00043 0.00127 0.00203 0.00330 2.81066 R6 2.64134 -0.00061 0.00086 -0.00127 -0.00041 2.64093 R7 2.04996 -0.00027 0.00030 0.00030 0.00059 2.05055 R8 2.07407 -0.00001 0.00030 0.00026 0.00057 2.07464 R9 2.06942 -0.00022 -0.00056 -0.00132 -0.00188 2.06754 R10 2.70915 -0.00037 0.00150 0.00032 0.00182 2.71097 R11 2.71436 -0.00093 0.00155 -0.00020 0.00135 2.71571 R12 2.57907 0.00015 -0.00063 -0.00055 -0.00118 2.57789 R13 2.04049 0.00000 -0.00019 0.00030 0.00011 2.04060 R14 2.66903 -0.00016 0.00051 0.00058 0.00109 2.67011 R15 2.04851 -0.00001 0.00004 0.00000 0.00004 2.04855 R16 2.66795 0.00026 -0.00077 -0.00027 -0.00104 2.66691 R17 2.49850 0.00020 -0.00037 -0.00014 -0.00051 2.49800 R18 2.57571 -0.00024 0.00037 0.00003 0.00040 2.57611 R19 2.04474 -0.00000 -0.00001 -0.00001 -0.00002 2.04473 R20 2.04051 0.00043 -0.00091 -0.00009 -0.00100 2.03952 R21 1.83132 -0.00005 0.00005 -0.00002 0.00003 1.83135 A1 1.89691 -0.00030 -0.00350 -0.00679 -0.01052 1.88639 A2 1.92683 0.00010 -0.00553 -0.00538 -0.01104 1.91580 A3 1.98983 0.00047 0.00724 0.01124 0.01845 2.00827 A4 1.85677 0.00009 -0.00603 -0.00693 -0.01332 1.84346 A5 1.89161 -0.00068 0.00965 0.00487 0.01440 1.90601 A6 1.89694 0.00028 -0.00210 0.00192 -0.00012 1.89682 A7 1.98705 0.00038 -0.00419 -0.00230 -0.00649 1.98055 A8 2.13982 -0.00115 0.00579 0.00457 0.01036 2.15018 A9 2.15620 0.00077 -0.00157 -0.00224 -0.00382 2.15239 A10 2.01979 0.00032 -0.00236 -0.00229 -0.00466 2.01514 A11 1.89103 0.00007 -0.00035 -0.00013 -0.00049 1.89054 A12 1.90522 0.00003 0.00220 0.00297 0.00517 1.91039 A13 1.89890 -0.00018 -0.00095 -0.00159 -0.00257 1.89634 A14 1.90241 -0.00018 0.00013 -0.00037 -0.00023 1.90218 A15 1.83782 -0.00010 0.00172 0.00177 0.00348 1.84130 A16 2.12559 0.00049 -0.00133 -0.00263 -0.00397 2.12162 A17 2.11955 -0.00099 0.00324 0.00242 0.00566 2.12521 A18 2.03801 0.00051 -0.00192 0.00023 -0.00169 2.03632 A19 2.12463 -0.00022 0.00097 -0.00006 0.00091 2.12554 A20 2.09447 0.00028 -0.00111 -0.00047 -0.00158 2.09289 A21 2.06405 -0.00007 0.00013 0.00050 0.00063 2.06467 A22 2.08723 -0.00008 0.00007 -0.00003 0.00004 2.08727 A23 2.10528 -0.00006 0.00058 -0.00002 0.00056 2.10585 A24 2.09067 0.00014 -0.00065 0.00004 -0.00061 2.09006 A25 2.10406 -0.00013 -0.00002 -0.00013 -0.00015 2.10391 A26 2.14354 0.00018 -0.00054 -0.00014 -0.00068 2.14286 A27 2.03558 -0.00006 0.00056 0.00027 0.00083 2.03641 A28 2.08555 0.00008 -0.00001 0.00027 0.00026 2.08581 A29 2.07023 0.00007 -0.00027 0.00025 -0.00001 2.07022 A30 2.12739 -0.00016 0.00028 -0.00053 -0.00025 2.12714 A31 2.12680 -0.00017 0.00088 -0.00031 0.00056 2.12736 A32 2.09121 -0.00002 0.00024 0.00070 0.00093 2.09214 A33 2.06505 0.00019 -0.00116 -0.00041 -0.00158 2.06346 A34 1.96719 -0.00005 0.00028 0.00006 0.00034 1.96753 D1 -1.56012 -0.00018 0.09465 0.11720 0.21174 -1.34837 D2 1.56552 -0.00016 0.09637 0.11922 0.21549 1.78101 D3 0.47016 -0.00020 0.08187 0.10187 0.18390 0.65406 D4 -2.68739 -0.00018 0.08358 0.10389 0.18765 -2.49974 D5 2.61121 0.00059 0.08023 0.10844 0.18860 2.79981 D6 -0.54634 0.00061 0.08194 0.11046 0.19234 -0.35400 D7 2.95041 -0.00007 -0.03230 -0.04314 -0.07547 2.87495 D8 -1.19550 -0.00002 -0.03551 -0.04692 -0.08244 -1.27794 D9 0.79725 -0.00008 -0.03253 -0.04336 -0.07589 0.72136 D10 -0.17505 -0.00007 -0.03412 -0.04525 -0.07937 -0.25442 D11 1.96223 -0.00003 -0.03733 -0.04903 -0.08634 1.87588 D12 -2.32821 -0.00009 -0.03435 -0.04547 -0.07979 -2.40801 D13 3.11375 -0.00000 -0.00899 -0.00966 -0.01865 3.09510 D14 -0.03801 0.00009 -0.01035 -0.00791 -0.01828 -0.05629 D15 -0.04535 0.00002 -0.00712 -0.00744 -0.01455 -0.05990 D16 3.08608 0.00011 -0.00849 -0.00569 -0.01417 3.07190 D17 3.13542 0.00009 -0.00114 0.00320 0.00206 3.13748 D18 -0.01564 -0.00001 -0.00118 -0.00112 -0.00230 -0.01794 D19 0.00354 0.00001 0.00015 0.00152 0.00167 0.00520 D20 3.13566 -0.00009 0.00011 -0.00280 -0.00269 3.13297 D21 -3.12332 -0.00008 0.00263 -0.00089 0.00175 -3.12157 D22 0.00048 -0.00001 -0.00134 -0.00231 -0.00366 -0.00317 D23 0.00859 0.00001 0.00134 0.00075 0.00209 0.01069 D24 3.13240 0.00008 -0.00264 -0.00067 -0.00331 3.12908 D25 -0.01022 -0.00001 -0.00122 -0.00229 -0.00351 -0.01373 D26 3.13394 -0.00002 -0.00061 -0.00216 -0.00277 3.13118 D27 3.14068 0.00008 -0.00118 0.00197 0.00079 3.14147 D28 0.00166 0.00007 -0.00056 0.00209 0.00153 0.00319 D29 0.00532 -0.00000 0.00090 0.00083 0.00173 0.00705 D30 -3.13785 0.00004 -0.00009 0.00202 0.00193 -3.13592 D31 -3.13882 0.00001 0.00029 0.00071 0.00100 -3.13782 D32 0.00119 0.00005 -0.00070 0.00190 0.00120 0.00239 D33 0.00649 0.00002 0.00054 0.00139 0.00192 0.00841 D34 -3.13998 0.00002 0.00002 0.00094 0.00096 -3.13902 D35 -3.13363 -0.00003 0.00147 0.00027 0.00174 -3.13189 D36 0.00310 -0.00002 0.00096 -0.00018 0.00078 0.00387 D37 -0.00366 0.00001 -0.00065 -0.00093 -0.00158 -0.00523 D38 3.13642 0.00005 -0.00161 0.00022 -0.00139 3.13503 D39 -0.01345 -0.00002 -0.00167 -0.00216 -0.00383 -0.01728 D40 -3.13751 -0.00009 0.00224 -0.00077 0.00147 -3.13605 D41 3.13318 -0.00003 -0.00114 -0.00170 -0.00284 3.13034 D42 0.00912 -0.00010 0.00277 -0.00031 0.00246 0.01158 Item Value Threshold Converged? Maximum Force 0.001724 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.413709 0.001800 NO RMS Displacement 0.072040 0.001200 NO Predicted change in Energy=-4.997324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020130 -0.009013 -0.017686 2 6 0 -0.021421 0.025999 1.475943 3 6 0 1.325311 0.076971 2.105142 4 1 0 1.340470 0.361016 3.152298 5 1 0 1.791694 -0.911599 2.002705 6 1 0 1.965363 0.762051 1.541184 7 6 0 -1.211566 0.026400 2.208481 8 6 0 -1.210372 0.003776 3.642885 9 6 0 -2.369241 0.008836 4.362556 10 6 0 -3.609659 0.053905 3.687427 11 6 0 -3.658049 0.085049 2.277335 12 6 0 -2.496032 0.061406 1.564926 13 1 0 -2.556937 0.091268 0.487795 14 1 0 -4.624767 0.121739 1.792688 15 8 0 -4.769451 0.067642 4.321516 16 1 0 -4.669803 0.038931 5.285058 17 1 0 -2.347160 -0.018269 5.446038 18 1 0 -0.274311 -0.030882 4.180140 19 1 0 0.232977 1.008140 -0.377121 20 1 0 0.864159 -0.621931 -0.350363 21 1 0 -0.884364 -0.374451 -0.494624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494617 0.000000 3 C 2.493450 1.487339 0.000000 4 H 3.453841 2.185669 1.085103 0.000000 5 H 2.834622 2.108069 1.097851 1.773335 0.000000 6 H 2.609320 2.119751 1.094097 1.773982 1.744783 7 C 2.544435 1.397518 2.539485 2.741468 3.153055 8 C 3.861875 2.471788 2.966429 2.622039 3.541257 9 C 4.989583 3.720899 4.330160 3.917998 4.871291 10 C 5.187214 4.215079 5.182480 4.988432 5.739782 11 C 4.336470 3.724349 4.986342 5.082018 5.546930 12 C 2.973330 2.476463 3.859370 4.162723 4.418481 13 H 2.628086 2.722046 4.205694 4.728860 4.712885 14 H 4.986945 4.615223 5.958445 6.122895 6.502527 15 O 6.463330 5.535595 6.485255 6.227702 7.027405 16 H 7.079326 6.009739 6.786362 6.385591 7.309465 17 H 5.954530 4.601377 4.965653 4.359325 5.457535 18 H 4.208196 2.716591 2.622221 1.953857 3.128140 19 H 1.099590 2.112621 2.867385 3.755277 3.431992 20 H 1.094864 2.130601 2.594346 3.669018 2.545812 21 H 1.085874 2.188187 3.441690 4.334840 3.699522 6 7 8 9 10 6 H 0.000000 7 C 3.328566 0.000000 8 C 3.882966 1.434583 0.000000 9 C 5.226497 2.445518 1.364159 0.000000 10 C 6.015705 2.817603 2.400224 1.412964 0.000000 11 C 5.711656 2.448154 2.804007 2.452546 1.411266 12 C 4.516139 1.437094 2.444208 2.800995 2.396921 13 H 4.691564 2.185175 3.431542 3.880180 3.368571 14 H 6.625939 3.439755 3.885259 3.421164 2.150600 15 O 7.319165 4.138256 3.623764 2.401281 1.321883 16 H 7.652772 4.628702 3.829573 2.478810 1.917434 17 H 5.869808 3.431231 2.131697 1.084046 2.166062 18 H 3.550911 2.183842 1.079840 2.103232 3.372611 19 H 2.596462 3.120234 4.387761 5.498608 5.674237 20 H 2.589596 3.358073 4.543261 5.750161 6.064286 21 H 3.681996 2.752184 4.167531 5.093522 5.010017 11 12 13 14 15 11 C 0.000000 12 C 1.363220 0.000000 13 H 2.101176 1.079265 0.000000 14 H 1.082022 2.141735 2.445321 0.000000 15 O 2.326842 3.573131 4.426420 2.533541 0.000000 16 H 3.173668 4.308731 5.242201 3.493642 0.969106 17 H 3.430712 3.884783 4.963887 4.307442 2.671970 18 H 3.883786 3.432769 4.342662 4.964845 4.498442 19 H 4.799825 3.480710 3.061430 5.393649 6.927194 20 H 5.277783 3.927616 3.593753 5.939194 7.351159 21 H 3.948193 2.651262 1.994878 4.412325 6.203592 16 17 18 19 20 16 H 0.000000 17 H 2.328917 0.000000 18 H 4.532777 2.428860 0.000000 19 H 7.552277 6.451341 4.701652 0.000000 20 H 7.925872 6.653965 4.708600 1.748210 0.000000 21 H 6.921354 6.128466 4.726904 1.781521 1.771833 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.840686 -1.237621 -0.045141 2 6 0 -2.015214 0.007734 -0.005538 3 6 0 -2.825066 1.253671 0.057382 4 1 0 -2.282761 2.148462 0.344962 5 1 0 -3.279485 1.420005 -0.928069 6 1 0 -3.663466 1.109038 0.745288 7 6 0 -0.617731 -0.000089 -0.011470 8 6 0 0.139880 1.217996 -0.029381 9 6 0 1.504037 1.215765 -0.030467 10 6 0 2.199802 -0.013560 0.003282 11 6 0 1.495142 -1.236033 0.029445 12 6 0 0.132071 -1.225849 0.011996 13 1 0 -0.385855 -2.172367 0.037879 14 1 0 2.059351 -2.158885 0.057450 15 8 0 3.519512 -0.088966 0.010584 16 1 0 3.944481 0.781638 -0.014235 17 1 0 2.058282 2.147119 -0.053856 18 1 0 -0.370477 2.169266 -0.055406 19 1 0 -3.206868 -1.436855 0.972363 20 1 0 -3.735690 -1.069440 -0.652934 21 1 0 -2.327013 -2.118339 -0.418770 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4237400 0.7861240 0.6445785 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.3563528019 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.10D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 8.20D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000879 0.000948 0.000531 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679137132 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0043 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 0.001234976 -0.001078585 0.002173627 2 6 -0.000409800 0.000420128 -0.002384693 3 6 0.000450678 -0.000068367 0.000078046 4 1 0.000253576 -0.000070645 -0.000292317 5 1 0.000115522 0.000044675 0.000238533 6 1 -0.000099245 -0.000303016 0.000340149 7 6 -0.001395521 0.000165277 0.000246260 8 6 0.000734821 0.000273388 -0.000899436 9 6 -0.000690327 -0.000032441 -0.000035357 10 6 0.000583640 -0.000296798 0.000539854 11 6 0.000358812 -0.000244628 -0.000122684 12 6 0.001146912 0.000154900 0.000298441 13 1 0.000096379 -0.000186961 -0.000632154 14 1 0.000074717 0.000092991 -0.000132635 15 8 -0.000415002 0.000042745 0.000073781 16 1 0.000036304 0.000067514 -0.000071521 17 1 0.000146584 -0.000006913 -0.000017003 18 1 -0.000098451 -0.000125544 0.000198363 19 1 -0.001163066 -0.001031311 -0.000222423 20 1 -0.001013218 0.000934267 0.000659240 21 1 0.000051709 0.001249325 -0.000036070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384693 RMS 0.000660811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002599223 RMS 0.000528779 Search for a local minimum. Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.78D-05 DEPred=-5.00D-05 R= 3.56D-01 Trust test= 3.56D-01 RLast= 5.23D-01 DXMaxT set to 5.90D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00961 0.01375 0.01717 0.01880 Eigenvalues --- 0.02004 0.02016 0.02096 0.02152 0.02201 Eigenvalues --- 0.02224 0.02309 0.02358 0.02718 0.06823 Eigenvalues --- 0.07539 0.07788 0.08195 0.15876 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16104 0.16200 0.16388 0.16843 0.22005 Eigenvalues --- 0.23116 0.24209 0.25002 0.25009 0.27079 Eigenvalues --- 0.29708 0.31573 0.32689 0.33469 0.33545 Eigenvalues --- 0.33797 0.34894 0.35347 0.35517 0.35744 Eigenvalues --- 0.35837 0.36375 0.38710 0.40424 0.42636 Eigenvalues --- 0.42810 0.49030 0.49150 0.52181 0.53582 Eigenvalues --- 0.61198 0.81635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.33049438D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60298 -1.14868 3.00000 -0.14476 -0.90118 RFO-DIIS coefs: -0.40835 Iteration 1 RMS(Cart)= 0.07876589 RMS(Int)= 0.02203103 Iteration 2 RMS(Cart)= 0.02914705 RMS(Int)= 0.00119287 Iteration 3 RMS(Cart)= 0.00123131 RMS(Int)= 0.00004380 Iteration 4 RMS(Cart)= 0.00000184 RMS(Int)= 0.00004378 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82442 -0.00260 -0.00048 -0.00048 -0.00096 2.82346 R2 2.07792 -0.00111 -0.00322 -0.00097 -0.00419 2.07373 R3 2.06899 -0.00150 -0.00845 -0.00015 -0.00860 2.06039 R4 2.05201 -0.00045 0.00651 -0.00132 0.00518 2.05719 R5 2.81066 0.00079 -0.00498 0.00126 -0.00372 2.80695 R6 2.64093 -0.00078 -0.00035 0.00056 0.00021 2.64114 R7 2.05055 -0.00030 -0.00076 -0.00027 -0.00103 2.04952 R8 2.07464 -0.00001 -0.00082 0.00005 -0.00077 2.07387 R9 2.06754 -0.00042 0.00260 -0.00055 0.00206 2.06960 R10 2.71097 -0.00060 -0.00391 0.00048 -0.00344 2.70753 R11 2.71571 -0.00140 -0.00325 -0.00008 -0.00333 2.71239 R12 2.57789 0.00033 0.00211 -0.00009 0.00202 2.57991 R13 2.04060 0.00002 0.00022 -0.00023 -0.00001 2.04059 R14 2.67011 -0.00027 -0.00182 -0.00001 -0.00184 2.66828 R15 2.04855 -0.00001 -0.00009 0.00001 -0.00008 2.04847 R16 2.66691 0.00039 0.00202 -0.00015 0.00187 2.66877 R17 2.49800 0.00033 0.00102 -0.00004 0.00098 2.49898 R18 2.57611 -0.00029 -0.00081 0.00004 -0.00077 2.57534 R19 2.04473 -0.00000 0.00003 -0.00001 0.00002 2.04475 R20 2.03952 0.00062 0.00198 -0.00002 0.00196 2.04148 R21 1.83135 -0.00007 -0.00009 -0.00001 -0.00010 1.83125 A1 1.88639 0.00062 0.01696 0.00033 0.01747 1.90386 A2 1.91580 -0.00013 0.01703 -0.00124 0.01590 1.93170 A3 2.00827 0.00009 -0.02888 0.00200 -0.02687 1.98141 A4 1.84346 0.00012 0.02185 -0.00185 0.02028 1.86373 A5 1.90601 -0.00112 -0.02668 0.00099 -0.02561 1.88040 A6 1.89682 0.00042 0.00220 -0.00054 0.00161 1.89843 A7 1.98055 0.00091 0.01157 -0.00074 0.01082 1.99138 A8 2.15018 -0.00176 -0.01652 0.00036 -0.01616 2.13402 A9 2.15239 0.00085 0.00497 0.00040 0.00536 2.15775 A10 2.01514 0.00023 0.00691 -0.00064 0.00628 2.02142 A11 1.89054 0.00023 0.00154 0.00004 0.00159 1.89213 A12 1.91039 0.00019 -0.00791 0.00161 -0.00630 1.90409 A13 1.89634 -0.00029 0.00375 -0.00120 0.00257 1.89891 A14 1.90218 -0.00025 0.00016 -0.00035 -0.00020 1.90198 A15 1.84130 -0.00014 -0.00559 0.00065 -0.00493 1.83637 A16 2.12162 0.00066 0.00463 0.00082 0.00545 2.12707 A17 2.12521 -0.00144 -0.00868 -0.00029 -0.00897 2.11623 A18 2.03632 0.00079 0.00408 -0.00053 0.00355 2.03987 A19 2.12554 -0.00033 -0.00207 0.00031 -0.00176 2.12378 A20 2.09289 0.00039 0.00283 -0.00001 0.00283 2.09572 A21 2.06467 -0.00006 -0.00072 -0.00031 -0.00103 2.06364 A22 2.08727 -0.00014 -0.00016 -0.00004 -0.00019 2.08708 A23 2.10585 -0.00008 -0.00135 0.00021 -0.00114 2.10471 A24 2.09006 0.00022 0.00151 -0.00018 0.00133 2.09139 A25 2.10391 -0.00016 0.00015 -0.00012 0.00003 2.10395 A26 2.14286 0.00027 0.00144 -0.00005 0.00140 2.14426 A27 2.03641 -0.00011 -0.00160 0.00017 -0.00143 2.03498 A28 2.08581 0.00011 -0.00022 0.00011 -0.00010 2.08571 A29 2.07022 0.00010 0.00031 -0.00005 0.00026 2.07048 A30 2.12714 -0.00021 -0.00008 -0.00006 -0.00014 2.12700 A31 2.12736 -0.00027 -0.00170 0.00027 -0.00143 2.12593 A32 2.09214 -0.00000 -0.00093 -0.00014 -0.00106 2.09108 A33 2.06346 0.00028 0.00278 -0.00012 0.00266 2.06612 A34 1.96753 -0.00008 -0.00072 0.00003 -0.00069 1.96683 D1 -1.34837 -0.00053 -0.34220 0.03211 -0.31000 -1.65837 D2 1.78101 -0.00038 -0.34103 0.03354 -0.30741 1.47360 D3 0.65406 -0.00012 -0.29615 0.02945 -0.26683 0.38723 D4 -2.49974 0.00003 -0.29497 0.03087 -0.26424 -2.76398 D5 2.79981 0.00040 -0.30124 0.02921 -0.27198 2.52783 D6 -0.35400 0.00055 -0.30007 0.03063 -0.26939 -0.62339 D7 2.87495 0.00002 0.12245 -0.01409 0.10839 2.98333 D8 -1.27794 -0.00003 0.13343 -0.01607 0.11737 -1.16057 D9 0.72136 0.00003 0.12354 -0.01444 0.10911 0.83046 D10 -0.25442 -0.00011 0.12144 -0.01551 0.10593 -0.14849 D11 1.87588 -0.00016 0.13242 -0.01750 0.11491 1.99079 D12 -2.40801 -0.00010 0.12253 -0.01586 0.10665 -2.30136 D13 3.09510 -0.00000 0.02636 -0.00234 0.02403 3.11913 D14 -0.05629 0.00018 0.02965 -0.00196 0.02770 -0.02858 D15 -0.05990 0.00016 0.02768 -0.00078 0.02689 -0.03301 D16 3.07190 0.00034 0.03097 -0.00040 0.03056 3.10246 D17 3.13748 0.00017 0.00009 0.00144 0.00155 3.13903 D18 -0.01794 0.00007 0.00537 0.00077 0.00615 -0.01179 D19 0.00520 0.00001 -0.00298 0.00108 -0.00190 0.00330 D20 3.13297 -0.00009 0.00230 0.00041 0.00270 3.13567 D21 -3.12157 -0.00020 -0.00659 -0.00128 -0.00786 -3.12943 D22 -0.00317 -0.00005 0.00431 -0.00093 0.00339 0.00021 D23 0.01069 -0.00003 -0.00344 -0.00090 -0.00435 0.00634 D24 3.12908 0.00012 0.00745 -0.00056 0.00689 3.13597 D25 -0.01373 0.00001 0.00595 -0.00068 0.00527 -0.00846 D26 3.13118 -0.00001 0.00418 -0.00037 0.00381 3.13499 D27 3.14147 0.00011 0.00074 -0.00003 0.00072 -3.14100 D28 0.00319 0.00009 -0.00103 0.00029 -0.00074 0.00245 D29 0.00705 -0.00001 -0.00273 0.00007 -0.00266 0.00439 D30 -3.13592 0.00005 -0.00232 0.00060 -0.00172 -3.13764 D31 -3.13782 0.00001 -0.00097 -0.00025 -0.00122 -3.13904 D32 0.00239 0.00007 -0.00056 0.00028 -0.00028 0.00211 D33 0.00841 -0.00001 -0.00352 0.00010 -0.00341 0.00500 D34 -3.13902 0.00003 -0.00132 0.00043 -0.00089 -3.13991 D35 -3.13189 -0.00007 -0.00390 -0.00040 -0.00430 -3.13619 D36 0.00387 -0.00003 -0.00170 -0.00007 -0.00177 0.00210 D37 -0.00523 0.00002 0.00288 -0.00019 0.00269 -0.00254 D38 3.13503 0.00009 0.00327 0.00032 0.00360 3.13863 D39 -0.01728 0.00003 0.00659 0.00034 0.00693 -0.01035 D40 -3.13605 -0.00012 -0.00411 -0.00000 -0.00411 -3.14016 D41 3.13034 -0.00001 0.00431 0.00000 0.00432 3.13466 D42 0.01158 -0.00016 -0.00639 -0.00033 -0.00672 0.00486 Item Value Threshold Converged? Maximum Force 0.002599 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.595559 0.001800 NO RMS Displacement 0.102107 0.001200 NO Predicted change in Energy=-5.569074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008302 -0.001331 -0.006702 2 6 0 -0.009420 0.013850 1.487227 3 6 0 1.339206 0.025474 2.109643 4 1 0 1.363432 0.190381 3.181319 5 1 0 1.831674 -0.929803 1.887599 6 1 0 1.954093 0.786926 1.618181 7 6 0 -1.199920 0.028041 2.219262 8 6 0 -1.207281 0.015217 3.651950 9 6 0 -2.372471 0.032135 4.363212 10 6 0 -3.606595 0.073469 3.678410 11 6 0 -3.643894 0.092022 2.266770 12 6 0 -2.476521 0.063795 1.564136 13 1 0 -2.526143 0.080010 0.485094 14 1 0 -4.606616 0.125354 1.773968 15 8 0 -4.772616 0.096232 4.301812 16 1 0 -4.681210 0.079177 5.266394 17 1 0 -2.357500 0.015857 5.446992 18 1 0 -0.276028 -0.017012 4.197635 19 1 0 -0.082179 1.027688 -0.377050 20 1 0 0.958846 -0.386623 -0.376564 21 1 0 -0.800190 -0.583870 -0.444968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494111 0.000000 3 C 2.500188 1.485372 0.000000 4 H 3.469381 2.187654 1.084560 0.000000 5 H 2.788390 2.107227 1.097443 1.774197 0.000000 6 H 2.654749 2.114279 1.095185 1.774302 1.742048 7 C 2.532899 1.397629 2.541492 2.742750 3.196565 8 C 3.855340 2.474045 2.977149 2.619302 3.638852 9 C 4.976479 3.722316 4.342254 3.921593 4.972808 10 C 5.162666 4.212422 5.188861 4.996192 5.812773 11 C 4.303013 3.717957 4.986021 5.091109 5.582987 12 C 2.940428 2.468805 3.854714 4.168518 4.433104 13 H 2.583000 2.709712 4.193216 4.733984 4.687996 14 H 4.948161 4.607479 5.956128 6.134031 6.525170 15 O 6.436612 5.533236 6.493456 6.238225 7.106181 16 H 7.057162 6.009325 6.798041 6.395123 7.406210 17 H 5.944753 4.603610 4.980324 4.359939 5.577879 18 H 4.213969 2.723663 2.640169 1.940035 3.257585 19 H 1.097372 2.123368 3.034537 3.931013 3.552920 20 H 1.090313 2.138139 2.548672 3.627004 2.486626 21 H 1.088618 2.171628 3.387382 4.293097 3.533730 6 7 8 9 10 6 H 0.000000 7 C 3.299242 0.000000 8 C 3.837452 1.432765 0.000000 9 C 5.179195 2.443648 1.365228 0.000000 10 C 5.972839 2.814829 2.400167 1.411992 0.000000 11 C 5.678117 2.445274 2.803874 2.452585 1.412255 12 C 4.489563 1.435333 2.443829 2.801189 2.397356 13 H 4.675053 2.183783 3.431119 3.881457 3.371155 14 H 6.595820 3.437053 3.885155 3.421151 2.151659 15 O 7.275131 4.135918 3.624982 2.401785 1.322404 16 H 7.605104 4.626770 3.831279 2.479561 1.917426 17 H 5.817575 3.429050 2.131943 1.084005 2.165972 18 H 3.503332 2.183933 1.079834 2.103546 3.372011 19 H 2.860999 2.998245 4.303928 5.357859 5.456995 20 H 2.519274 3.401548 4.591570 5.808486 6.123541 21 H 3.704287 2.762670 4.160453 5.096090 5.030929 11 12 13 14 15 11 C 0.000000 12 C 1.362810 0.000000 13 H 2.103303 1.080304 0.000000 14 H 1.082034 2.141290 2.447779 0.000000 15 O 2.327106 3.573230 4.428797 2.533455 0.000000 16 H 3.173945 4.309014 5.244534 3.493527 0.969053 17 H 3.431387 3.884976 4.965177 4.308319 2.674075 18 H 3.883639 3.432786 4.342279 4.964718 4.499220 19 H 4.533329 3.229577 2.759410 5.090345 6.690258 20 H 5.329309 3.971264 3.620130 5.988428 7.414176 21 H 3.987105 2.695562 2.069943 4.462685 6.226927 16 17 18 19 20 16 H 0.000000 17 H 2.331577 0.000000 18 H 4.533997 2.427860 0.000000 19 H 7.341608 6.334063 4.696458 0.000000 20 H 7.991881 6.713713 4.752349 1.756135 0.000000 21 H 6.936973 6.123731 4.706361 1.765580 1.771382 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.816580 -1.248066 -0.025031 2 6 0 -2.016286 0.013479 -0.005016 3 6 0 -2.836372 1.251410 0.031262 4 1 0 -2.291791 2.173988 0.200231 5 1 0 -3.383848 1.332391 -0.916416 6 1 0 -3.608276 1.147405 0.801182 7 6 0 -0.618664 0.010685 -0.008190 8 6 0 0.140289 1.225897 -0.016213 9 6 0 1.505498 1.218694 -0.016310 10 6 0 2.196049 -0.012779 0.002059 11 6 0 1.486221 -1.233613 0.015137 12 6 0 0.123548 -1.217791 0.003992 13 1 0 -0.401052 -2.162098 0.015670 14 1 0 2.046679 -2.159055 0.030697 15 8 0 3.515868 -0.095238 0.007492 16 1 0 3.944765 0.773648 -0.004721 17 1 0 2.062065 2.148828 -0.028613 18 1 0 -0.365596 2.179786 -0.031014 19 1 0 -2.921456 -1.622730 1.001056 20 1 0 -3.824356 -1.058860 -0.395666 21 1 0 -2.366308 -2.038880 -0.622490 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4156561 0.7890335 0.6460892 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.6685956757 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.73D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001225 -0.001301 -0.000892 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679090860 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0043 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 0.000387824 -0.001722061 0.000268283 2 6 0.000024380 -0.000143463 -0.000296730 3 6 -0.000120542 0.000405030 0.000172968 4 1 0.000167433 0.000040787 -0.000150604 5 1 -0.000068976 -0.000023078 -0.000025104 6 1 0.000029733 -0.000050142 -0.000062863 7 6 -0.000189983 0.000008209 0.000010866 8 6 0.000089248 0.000084240 -0.000112850 9 6 -0.000095572 -0.000024513 -0.000023815 10 6 0.000086622 0.000002693 0.000115831 11 6 0.000088778 0.000062804 -0.000035361 12 6 0.000120671 -0.000063913 0.000079339 13 1 0.000004079 0.000001531 -0.000100826 14 1 0.000015558 0.000017870 -0.000027516 15 8 -0.000064842 -0.000013998 0.000002880 16 1 0.000006416 -0.000001736 -0.000012931 17 1 0.000031355 -0.000003032 -0.000004480 18 1 -0.000099235 -0.000035238 0.000059742 19 1 -0.000078233 0.000335938 0.000162101 20 1 -0.000404643 0.000438845 0.000088262 21 1 0.000069930 0.000683228 -0.000107193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722061 RMS 0.000273975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655811 RMS 0.000165270 Search for a local minimum. Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 4.63D-05 DEPred=-5.57D-05 R=-8.31D-01 Trust test=-8.31D-01 RLast= 7.47D-01 DXMaxT set to 2.95D-01 ITU= -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00838 0.01593 0.01685 0.01925 Eigenvalues --- 0.01995 0.02008 0.02050 0.02097 0.02201 Eigenvalues --- 0.02234 0.02313 0.02382 0.02714 0.06596 Eigenvalues --- 0.06941 0.07735 0.10267 0.14330 0.15936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16122 0.16190 0.16216 0.18810 0.22015 Eigenvalues --- 0.23178 0.24217 0.24946 0.25078 0.26859 Eigenvalues --- 0.29867 0.31619 0.32137 0.33478 0.33502 Eigenvalues --- 0.33860 0.34762 0.35515 0.35705 0.35744 Eigenvalues --- 0.36065 0.37360 0.38876 0.42064 0.42756 Eigenvalues --- 0.43406 0.48940 0.51039 0.52411 0.53578 Eigenvalues --- 0.59718 0.62475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-9.87127714D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 54 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00417 0.61808 0.00000 0.37776 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07285303 RMS(Int)= 0.00620725 Iteration 2 RMS(Cart)= 0.00667288 RMS(Int)= 0.00005581 Iteration 3 RMS(Cart)= 0.00005927 RMS(Int)= 0.00003091 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82346 -0.00041 0.00105 -0.00705 -0.00600 2.81746 R2 2.07373 0.00027 0.00258 -0.00376 -0.00118 2.07255 R3 2.06039 -0.00054 0.00429 -0.00089 0.00340 2.06379 R4 2.05719 -0.00037 -0.00259 -0.00177 -0.00437 2.05282 R5 2.80695 -0.00002 0.00148 0.00345 0.00493 2.81187 R6 2.64114 -0.00002 -0.00003 -0.00067 -0.00070 2.64043 R7 2.04952 -0.00014 0.00048 -0.00012 0.00036 2.04988 R8 2.07387 -0.00001 0.00037 0.00009 0.00046 2.07433 R9 2.06960 0.00001 -0.00082 -0.00214 -0.00296 2.06664 R10 2.70753 -0.00003 0.00181 -0.00066 0.00115 2.70868 R11 2.71239 -0.00017 0.00190 -0.00221 -0.00031 2.71207 R12 2.57991 0.00003 -0.00105 0.00039 -0.00066 2.57925 R13 2.04059 -0.00005 -0.00002 0.00005 0.00003 2.04062 R14 2.66828 -0.00007 0.00094 -0.00022 0.00072 2.66900 R15 2.04847 -0.00000 0.00004 -0.00002 0.00002 2.04850 R16 2.66877 0.00005 -0.00097 0.00032 -0.00066 2.66812 R17 2.49898 0.00005 -0.00053 0.00033 -0.00019 2.49879 R18 2.57534 -0.00008 0.00040 -0.00015 0.00025 2.57559 R19 2.04475 -0.00000 -0.00001 0.00000 -0.00001 2.04474 R20 2.04148 0.00010 -0.00106 0.00075 -0.00031 2.04117 R21 1.83125 -0.00001 0.00006 -0.00007 -0.00001 1.83124 A1 1.90386 -0.00066 -0.01030 0.00674 -0.00347 1.90039 A2 1.93170 0.00024 -0.00735 -0.00485 -0.01212 1.91958 A3 1.98141 0.00050 0.01380 0.00274 0.01654 1.99794 A4 1.86373 0.00000 -0.01036 -0.00134 -0.01150 1.85224 A5 1.88040 -0.00018 0.01316 -0.00423 0.00892 1.88932 A6 1.89843 0.00006 -0.00054 0.00070 0.00016 1.89859 A7 1.99138 -0.00019 -0.00584 0.00150 -0.00435 1.98702 A8 2.13402 -0.00024 0.00822 -0.00057 0.00765 2.14167 A9 2.15775 0.00043 -0.00242 -0.00084 -0.00326 2.15449 A10 2.02142 0.00029 -0.00267 -0.00248 -0.00515 2.01627 A11 1.89213 -0.00017 -0.00099 0.00030 -0.00070 1.89143 A12 1.90409 -0.00005 0.00256 0.00510 0.00766 1.91175 A13 1.89891 -0.00002 -0.00089 -0.00351 -0.00440 1.89450 A14 1.90198 -0.00008 0.00020 -0.00107 -0.00087 1.90111 A15 1.83637 0.00000 0.00220 0.00207 0.00427 1.84064 A16 2.12707 0.00026 -0.00266 -0.00007 -0.00273 2.12434 A17 2.11623 -0.00030 0.00460 -0.00141 0.00320 2.11943 A18 2.03987 0.00004 -0.00196 0.00151 -0.00045 2.03942 A19 2.12378 -0.00002 0.00095 -0.00061 0.00034 2.12412 A20 2.09572 0.00012 -0.00145 0.00093 -0.00052 2.09521 A21 2.06364 -0.00009 0.00048 -0.00034 0.00013 2.06378 A22 2.08708 -0.00000 0.00013 -0.00024 -0.00011 2.08697 A23 2.10471 -0.00003 0.00060 -0.00050 0.00010 2.10480 A24 2.09139 0.00003 -0.00073 0.00074 0.00001 2.09141 A25 2.10395 -0.00005 -0.00001 -0.00027 -0.00027 2.10367 A26 2.14426 0.00006 -0.00074 0.00057 -0.00017 2.14409 A27 2.03498 -0.00001 0.00074 -0.00030 0.00044 2.03543 A28 2.08571 0.00003 0.00001 0.00051 0.00052 2.08623 A29 2.07048 0.00002 -0.00016 0.00041 0.00025 2.07073 A30 2.12700 -0.00005 0.00014 -0.00091 -0.00076 2.12623 A31 2.12593 -0.00000 0.00082 -0.00087 -0.00005 2.12588 A32 2.09108 -0.00001 0.00048 0.00073 0.00122 2.09229 A33 2.06612 0.00001 -0.00139 0.00020 -0.00118 2.06494 A34 1.96683 -0.00001 0.00037 -0.00029 0.00008 1.96691 D1 -1.65837 0.00010 0.15232 0.05650 0.20889 -1.44948 D2 1.47360 -0.00004 0.14874 0.06707 0.21591 1.68951 D3 0.38723 -0.00016 0.13005 0.05610 0.18605 0.57329 D4 -2.76398 -0.00029 0.12648 0.06667 0.19307 -2.57091 D5 2.52783 0.00046 0.13366 0.05533 0.18898 2.71680 D6 -0.62339 0.00033 0.13008 0.06590 0.19600 -0.42739 D7 2.98333 -0.00012 -0.05254 -0.03246 -0.08503 2.89831 D8 -1.16057 -0.00007 -0.05632 -0.03859 -0.09493 -1.25550 D9 0.83046 -0.00018 -0.05290 -0.03334 -0.08625 0.74421 D10 -0.14849 0.00002 -0.04899 -0.04320 -0.09218 -0.24066 D11 1.99079 0.00007 -0.05277 -0.04932 -0.10208 1.88871 D12 -2.30136 -0.00004 -0.04935 -0.04407 -0.09340 -2.39476 D13 3.11913 0.00006 -0.01119 -0.00490 -0.01611 3.10303 D14 -0.02858 0.00004 -0.01388 0.00232 -0.01157 -0.04016 D15 -0.03301 -0.00009 -0.01512 0.00670 -0.00841 -0.04142 D16 3.10246 -0.00011 -0.01781 0.01392 -0.00388 3.09858 D17 3.13903 -0.00001 -0.00200 0.00988 0.00786 -3.13630 D18 -0.01179 -0.00004 -0.00411 0.00730 0.00318 -0.00861 D19 0.00330 0.00001 0.00054 0.00297 0.00351 0.00682 D20 3.13567 -0.00002 -0.00156 0.00039 -0.00117 3.13451 D21 -3.12943 0.00004 0.00548 -0.01109 -0.00562 -3.13505 D22 0.00021 0.00001 -0.00106 -0.00607 -0.00713 -0.00692 D23 0.00634 0.00002 0.00292 -0.00422 -0.00131 0.00503 D24 3.13597 -0.00001 -0.00363 0.00080 -0.00282 3.13316 D25 -0.00846 -0.00003 -0.00263 -0.00100 -0.00364 -0.01210 D26 3.13499 -0.00002 -0.00186 -0.00109 -0.00295 3.13203 D27 -3.14100 0.00000 -0.00054 0.00152 0.00096 -3.14003 D28 0.00245 0.00001 0.00022 0.00143 0.00165 0.00410 D29 0.00439 0.00001 0.00144 0.00008 0.00152 0.00591 D30 -3.13764 0.00000 0.00061 0.00164 0.00226 -3.13538 D31 -3.13904 0.00000 0.00068 0.00017 0.00084 -3.13821 D32 0.00211 -0.00000 -0.00014 0.00172 0.00158 0.00369 D33 0.00500 0.00002 0.00192 -0.00129 0.00064 0.00563 D34 -3.13991 0.00001 0.00032 0.00097 0.00129 -3.13861 D35 -3.13619 0.00003 0.00270 -0.00276 -0.00006 -3.13624 D36 0.00210 0.00001 0.00109 -0.00049 0.00060 0.00270 D37 -0.00254 0.00000 -0.00140 0.00092 -0.00049 -0.00303 D38 3.13863 -0.00000 -0.00219 0.00242 0.00022 3.13885 D39 -0.01035 -0.00003 -0.00412 0.00344 -0.00068 -0.01103 D40 -3.14016 -0.00001 0.00231 -0.00151 0.00079 -3.13936 D41 3.13466 -0.00002 -0.00246 0.00109 -0.00136 3.13330 D42 0.00486 0.00001 0.00397 -0.00386 0.00011 0.00497 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.408178 0.001800 NO RMS Displacement 0.074377 0.001200 NO Predicted change in Energy=-6.256781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010743 0.000619 -0.010284 2 6 0 -0.016722 0.030205 1.480106 3 6 0 1.332850 0.054554 2.106320 4 1 0 1.354664 0.311696 3.159927 5 1 0 1.791321 -0.934611 1.978764 6 1 0 1.977665 0.747573 1.558648 7 6 0 -1.206103 0.037524 2.213351 8 6 0 -1.207858 0.019104 3.646604 9 6 0 -2.369905 0.020111 4.362522 10 6 0 -3.607443 0.054598 3.682731 11 6 0 -3.650232 0.080750 2.271716 12 6 0 -2.485597 0.065854 1.563893 13 1 0 -2.541248 0.088506 0.485425 14 1 0 -4.614912 0.109734 1.782495 15 8 0 -4.770867 0.064554 4.311085 16 1 0 -4.675317 0.043023 5.275171 17 1 0 -2.350396 -0.002920 5.446120 18 1 0 -0.274022 -0.009066 4.188115 19 1 0 0.133819 1.024562 -0.383444 20 1 0 0.884578 -0.555483 -0.356512 21 1 0 -0.878046 -0.423902 -0.468433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490937 0.000000 3 C 2.496175 1.487979 0.000000 4 H 3.457330 2.186718 1.084751 0.000000 5 H 2.828679 2.109159 1.097686 1.771749 0.000000 6 H 2.624552 2.120935 1.093621 1.772629 1.743836 7 C 2.535080 1.397258 2.541265 2.743849 3.159847 8 C 3.854629 2.472376 2.971351 2.624687 3.561789 9 C 4.978886 3.721007 4.336130 3.924751 4.889744 10 C 5.170353 4.212532 5.185708 4.996191 5.747059 11 C 4.314706 3.719085 4.985895 5.088344 5.543219 12 C 2.951949 2.470553 3.856798 4.165977 4.411924 13 H 2.601175 2.714041 4.199653 4.730847 4.695528 14 H 4.962122 4.608808 5.956826 6.129759 6.493767 15 O 6.445318 5.533310 6.489719 6.237658 7.035650 16 H 7.063780 6.008759 6.792629 6.395866 7.323897 17 H 5.945363 4.601782 4.972310 4.364989 5.481280 18 H 4.208057 2.720489 2.630581 1.952608 3.162833 19 H 1.096747 2.117599 2.928739 3.814986 3.487935 20 H 1.092112 2.128036 2.576555 3.652167 2.533660 21 H 1.086307 2.178277 3.427292 4.323319 3.657200 6 7 8 9 10 6 H 0.000000 7 C 3.327038 0.000000 8 C 3.877858 1.433373 0.000000 9 C 5.224201 2.444110 1.364878 0.000000 10 C 6.015428 2.815280 2.400119 1.412375 0.000000 11 C 5.711948 2.445208 2.803446 2.452424 1.411906 12 C 4.515028 1.435166 2.443868 2.801393 2.397528 13 H 4.691136 2.184248 3.431589 3.881484 3.370563 14 H 6.627143 3.436689 3.884731 3.421203 2.151496 15 O 7.320185 4.136274 3.624725 2.401924 1.322302 16 H 7.653176 4.627117 3.830936 2.479592 1.917382 17 H 5.865815 3.429553 2.131697 1.084018 2.166336 18 H 3.543543 2.184180 1.079851 2.103330 3.372115 19 H 2.692250 3.084311 4.364897 5.459098 5.609960 20 H 2.561373 3.365531 4.553392 5.761272 6.071733 21 H 3.692762 2.740894 4.151935 5.075521 4.991066 11 12 13 14 15 11 C 0.000000 12 C 1.362942 0.000000 13 H 2.102556 1.080141 0.000000 14 H 1.082028 2.140957 2.446002 0.000000 15 O 2.327039 3.573447 4.428030 2.533798 0.000000 16 H 3.173793 4.309174 5.243852 3.493835 0.969049 17 H 3.431241 3.885189 4.965207 4.308465 2.674236 18 H 3.883227 3.432670 4.342782 4.964318 4.499129 19 H 4.718018 3.401850 2.964307 5.298929 6.856833 20 H 5.279856 3.928371 3.586065 5.938203 7.359006 21 H 3.930408 2.637126 1.984603 4.394953 6.183562 16 17 18 19 20 16 H 0.000000 17 H 2.331649 0.000000 18 H 4.533850 2.427744 0.000000 19 H 7.490736 6.419568 4.704665 0.000000 20 H 7.936403 6.666402 4.721712 1.749544 0.000000 21 H 6.901179 6.109580 4.713849 1.768938 1.771068 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.824326 -1.243093 -0.036589 2 6 0 -2.015180 0.008682 -0.001440 3 6 0 -2.831758 1.251985 0.037028 4 1 0 -2.293528 2.156780 0.298448 5 1 0 -3.293836 1.393038 -0.948620 6 1 0 -3.664721 1.121019 0.733466 7 6 0 -0.617928 0.004790 -0.001564 8 6 0 0.138996 1.221942 -0.014419 9 6 0 1.503854 1.217783 -0.020686 10 6 0 2.197299 -0.012458 0.000440 11 6 0 1.489990 -1.234252 0.020729 12 6 0 0.127127 -1.221741 0.013161 13 1 0 -0.393971 -2.167700 0.031132 14 1 0 2.052000 -2.158687 0.039456 15 8 0 3.517215 -0.091822 0.002771 16 1 0 3.944118 0.777961 -0.014180 17 1 0 2.058365 2.149053 -0.039329 18 1 0 -0.369235 2.174546 -0.032396 19 1 0 -3.120188 -1.503377 0.986921 20 1 0 -3.752337 -1.072331 -0.586448 21 1 0 -2.312831 -2.097551 -0.470568 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4202321 0.7881990 0.6457220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.6392397182 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.93D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000820 0.001062 0.000335 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679178098 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0043 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 0.000143769 -0.002539745 0.000231358 2 6 0.000397372 0.000157180 -0.000120209 3 6 -0.000359695 0.000362377 0.000141703 4 1 0.000095058 0.000014942 -0.000028671 5 1 -0.000073725 -0.000097082 -0.000055313 6 1 0.000042834 0.000011567 -0.000194091 7 6 -0.000163425 0.000046545 0.000135804 8 6 0.000072909 0.000000903 -0.000168309 9 6 -0.000112152 -0.000003133 -0.000023347 10 6 0.000089149 0.000025728 0.000056942 11 6 0.000013763 0.000132373 -0.000027591 12 6 -0.000158721 -0.000146603 0.000072178 13 1 -0.000114405 0.000039157 0.000152434 14 1 -0.000001716 0.000011020 0.000003962 15 8 -0.000049295 -0.000034643 0.000009584 16 1 0.000001351 -0.000003881 -0.000002282 17 1 0.000026059 0.000016062 -0.000004733 18 1 -0.000033554 -0.000012462 0.000039038 19 1 0.000086072 0.000906177 0.000152245 20 1 -0.000134278 0.000539656 -0.000088940 21 1 0.000232631 0.000573862 -0.000281763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539745 RMS 0.000376355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019249 RMS 0.000244379 Search for a local minimum. Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.72D-05 DEPred=-6.26D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 4.9591D-01 1.6135D+00 Trust test= 1.39D+00 RLast= 5.38D-01 DXMaxT set to 4.96D-01 ITU= 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00796 0.01593 0.01679 0.01903 Eigenvalues --- 0.02000 0.02009 0.02050 0.02101 0.02201 Eigenvalues --- 0.02229 0.02312 0.02366 0.02714 0.06719 Eigenvalues --- 0.07154 0.07677 0.09913 0.14833 0.15918 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16021 Eigenvalues --- 0.16095 0.16133 0.16237 0.19931 0.22008 Eigenvalues --- 0.23134 0.24205 0.24966 0.25077 0.28081 Eigenvalues --- 0.30736 0.31623 0.31956 0.33481 0.33555 Eigenvalues --- 0.33863 0.34802 0.35515 0.35743 0.35775 Eigenvalues --- 0.36196 0.38312 0.38900 0.41385 0.42711 Eigenvalues --- 0.43413 0.49238 0.51826 0.52614 0.53585 Eigenvalues --- 0.61025 0.61578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.86227602D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.13508 0.13153 0.43427 -0.70088 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03347673 RMS(Int)= 0.00122477 Iteration 2 RMS(Cart)= 0.00126396 RMS(Int)= 0.00000772 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81746 0.00000 -0.00227 0.00017 -0.00210 2.81536 R2 2.07255 0.00080 -0.00004 0.00145 0.00141 2.07396 R3 2.06379 -0.00035 0.00152 0.00016 0.00168 2.06547 R4 2.05282 -0.00030 -0.00199 0.00007 -0.00192 2.05090 R5 2.81187 -0.00032 0.00199 -0.00040 0.00159 2.81346 R6 2.64043 0.00049 -0.00033 0.00063 0.00031 2.64074 R7 2.04988 -0.00002 0.00019 0.00006 0.00025 2.05013 R8 2.07433 0.00006 0.00025 0.00015 0.00040 2.07472 R9 2.06664 0.00013 -0.00117 0.00020 -0.00097 2.06567 R10 2.70868 -0.00006 0.00052 0.00003 0.00055 2.70923 R11 2.71207 0.00020 0.00002 0.00038 0.00040 2.71247 R12 2.57925 0.00004 -0.00038 0.00004 -0.00034 2.57891 R13 2.04062 -0.00001 0.00008 -0.00005 0.00003 2.04066 R14 2.66900 -0.00012 0.00037 -0.00013 0.00024 2.66924 R15 2.04850 -0.00000 0.00001 -0.00000 0.00001 2.04851 R16 2.66812 -0.00003 -0.00032 -0.00010 -0.00042 2.66770 R17 2.49879 0.00005 -0.00012 0.00002 -0.00010 2.49869 R18 2.57559 -0.00000 0.00011 0.00006 0.00017 2.57575 R19 2.04474 -0.00000 -0.00001 0.00000 -0.00001 2.04473 R20 2.04117 -0.00015 -0.00022 -0.00029 -0.00050 2.04067 R21 1.83124 -0.00000 -0.00001 0.00001 0.00000 1.83124 A1 1.90039 -0.00102 -0.00319 -0.00315 -0.00634 1.89405 A2 1.91958 0.00038 -0.00513 0.00095 -0.00418 1.91540 A3 1.99794 0.00079 0.00800 0.00242 0.01041 2.00836 A4 1.85224 -0.00003 -0.00548 -0.00104 -0.00651 1.84573 A5 1.88932 -0.00012 0.00447 -0.00044 0.00401 1.89334 A6 1.89859 -0.00007 0.00037 0.00098 0.00134 1.89993 A7 1.98702 -0.00064 -0.00225 -0.00139 -0.00365 1.98337 A8 2.14167 0.00083 0.00398 0.00181 0.00578 2.14745 A9 2.15449 -0.00019 -0.00168 -0.00043 -0.00213 2.15236 A10 2.01627 0.00022 -0.00229 0.00054 -0.00175 2.01452 A11 1.89143 -0.00020 -0.00002 -0.00057 -0.00060 1.89083 A12 1.91175 -0.00015 0.00298 -0.00048 0.00250 1.91425 A13 1.89450 0.00003 -0.00171 0.00005 -0.00166 1.89284 A14 1.90111 0.00003 -0.00033 0.00040 0.00007 1.90118 A15 1.84064 0.00005 0.00170 0.00001 0.00170 1.84235 A16 2.12434 -0.00043 -0.00170 -0.00081 -0.00251 2.12183 A17 2.11943 0.00062 0.00200 0.00132 0.00332 2.12275 A18 2.03942 -0.00019 -0.00030 -0.00051 -0.00081 2.03861 A19 2.12412 0.00012 0.00022 0.00031 0.00053 2.12465 A20 2.09521 -0.00001 -0.00042 -0.00002 -0.00045 2.09476 A21 2.06378 -0.00011 0.00018 -0.00028 -0.00010 2.06368 A22 2.08697 0.00003 -0.00004 0.00004 0.00001 2.08698 A23 2.10480 -0.00004 0.00010 -0.00008 0.00003 2.10483 A24 2.09141 0.00001 -0.00007 0.00003 -0.00004 2.09137 A25 2.10367 -0.00005 -0.00014 -0.00010 -0.00023 2.10344 A26 2.14409 0.00004 -0.00013 0.00005 -0.00008 2.14401 A27 2.03543 0.00001 0.00026 0.00005 0.00031 2.03574 A28 2.08623 0.00003 0.00023 0.00004 0.00026 2.08649 A29 2.07073 -0.00002 0.00009 -0.00009 0.00000 2.07073 A30 2.12623 -0.00001 -0.00032 0.00005 -0.00027 2.12596 A31 2.12588 0.00006 0.00001 0.00021 0.00022 2.12610 A32 2.09229 0.00010 0.00053 0.00032 0.00086 2.09315 A33 2.06494 -0.00016 -0.00056 -0.00055 -0.00110 2.06383 A34 1.96691 -0.00000 0.00006 0.00002 0.00008 1.96699 D1 -1.44948 0.00008 0.09397 -0.00003 0.09395 -1.35554 D2 1.68951 -0.00004 0.09824 -0.00140 0.09686 1.78637 D3 0.57329 -0.00033 0.08288 -0.00255 0.08032 0.65360 D4 -2.57091 -0.00045 0.08715 -0.00392 0.08323 -2.48767 D5 2.71680 0.00045 0.08520 0.00123 0.08641 2.80322 D6 -0.42739 0.00032 0.08946 -0.00014 0.08933 -0.33806 D7 2.89831 -0.00009 -0.03548 -0.00288 -0.03839 2.85992 D8 -1.25550 -0.00006 -0.03931 -0.00288 -0.04222 -1.29772 D9 0.74421 -0.00019 -0.03575 -0.00343 -0.03920 0.70501 D10 -0.24066 0.00003 -0.03984 -0.00151 -0.04133 -0.28199 D11 1.88871 0.00006 -0.04367 -0.00151 -0.04516 1.84356 D12 -2.39476 -0.00006 -0.04011 -0.00206 -0.04214 -2.43690 D13 3.10303 0.00005 -0.00884 0.00059 -0.00827 3.09476 D14 -0.04016 0.00000 -0.00699 0.00011 -0.00689 -0.04705 D15 -0.04142 -0.00009 -0.00416 -0.00091 -0.00507 -0.04649 D16 3.09858 -0.00013 -0.00231 -0.00139 -0.00369 3.09489 D17 -3.13630 -0.00005 0.00292 -0.00107 0.00184 -3.13445 D18 -0.00861 -0.00004 0.00046 -0.00046 -0.00001 -0.00862 D19 0.00682 -0.00000 0.00114 -0.00061 0.00052 0.00734 D20 3.13451 0.00000 -0.00132 -0.00001 -0.00133 3.13318 D21 -3.13505 0.00008 -0.00163 0.00144 -0.00020 -3.13524 D22 -0.00692 0.00001 -0.00262 0.00001 -0.00262 -0.00954 D23 0.00503 0.00004 0.00013 0.00099 0.00112 0.00615 D24 3.13316 -0.00003 -0.00087 -0.00044 -0.00130 3.13185 D25 -0.01210 -0.00002 -0.00155 0.00021 -0.00134 -0.01344 D26 3.13203 -0.00000 -0.00132 0.00039 -0.00094 3.13110 D27 -3.14003 -0.00002 0.00088 -0.00039 0.00048 -3.13955 D28 0.00410 -0.00000 0.00110 -0.00021 0.00089 0.00499 D29 0.00591 0.00000 0.00071 -0.00012 0.00059 0.00649 D30 -3.13538 -0.00001 0.00120 -0.00034 0.00085 -3.13453 D31 -3.13821 -0.00001 0.00049 -0.00031 0.00018 -3.13802 D32 0.00369 -0.00002 0.00098 -0.00052 0.00045 0.00414 D33 0.00563 0.00003 0.00052 0.00049 0.00101 0.00664 D34 -3.13861 0.00001 0.00061 0.00010 0.00071 -3.13790 D35 -3.13624 0.00004 0.00007 0.00069 0.00076 -3.13549 D36 0.00270 0.00002 0.00015 0.00030 0.00045 0.00315 D37 -0.00303 0.00000 -0.00045 0.00009 -0.00036 -0.00339 D38 3.13885 -0.00001 0.00002 -0.00012 -0.00010 3.13875 D39 -0.01103 -0.00005 -0.00093 -0.00093 -0.00186 -0.01290 D40 -3.13936 0.00002 0.00004 0.00047 0.00050 -3.13886 D41 3.13330 -0.00003 -0.00102 -0.00053 -0.00155 3.13175 D42 0.00497 0.00004 -0.00005 0.00087 0.00082 0.00578 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.188712 0.001800 NO RMS Displacement 0.033516 0.001200 NO Predicted change in Energy=-3.287270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015247 -0.000007 -0.013223 2 6 0 -0.020968 0.036701 1.475712 3 6 0 1.327916 0.068649 2.105057 4 1 0 1.348395 0.367370 3.147802 5 1 0 1.771850 -0.932008 2.021466 6 1 0 1.985035 0.729581 1.533875 7 6 0 -1.210496 0.040296 2.209055 8 6 0 -1.208607 0.018884 3.642557 9 6 0 -2.368329 0.014037 4.361878 10 6 0 -3.608128 0.046945 3.685882 11 6 0 -3.654946 0.076796 2.275290 12 6 0 -2.492406 0.065849 1.563792 13 1 0 -2.552596 0.091796 0.485907 14 1 0 -4.621056 0.105112 1.788868 15 8 0 -4.769562 0.052272 4.317858 16 1 0 -4.671026 0.028281 5.281586 17 1 0 -2.345501 -0.012049 5.445346 18 1 0 -0.273101 -0.008647 4.181248 19 1 0 0.233681 1.010454 -0.381655 20 1 0 0.848170 -0.624067 -0.347044 21 1 0 -0.896604 -0.349257 -0.486938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489827 0.000000 3 C 2.492974 1.488820 0.000000 4 H 3.450264 2.186409 1.084883 0.000000 5 H 2.845037 2.109607 1.097897 1.770968 0.000000 6 H 2.608807 2.123090 1.093108 1.772362 1.744726 7 C 2.538225 1.397420 2.540700 2.745204 3.142443 8 C 3.855243 2.471037 2.966535 2.627638 3.523528 9 C 4.982282 3.720291 4.331102 3.925922 4.849083 10 C 5.178265 4.213392 5.183051 4.995931 5.716012 11 C 4.325911 3.721119 4.985776 5.087154 5.525597 12 C 2.963044 2.473178 3.858476 4.165544 4.403301 13 H 2.617513 2.718802 4.204825 4.730682 4.701802 14 H 4.975327 4.611242 5.957480 6.127791 6.480660 15 O 6.454098 5.534183 6.486601 6.236804 7.002306 16 H 7.070853 6.008976 6.788172 6.395424 7.284311 17 H 5.947205 4.600416 4.965686 4.366639 5.433402 18 H 4.204379 2.717638 2.622937 1.959247 3.114334 19 H 1.097491 2.112546 2.875427 3.756755 3.451682 20 H 1.093001 2.124725 2.592838 3.667031 2.560830 21 H 1.085290 2.183505 3.441158 4.331848 3.708413 6 7 8 9 10 6 H 0.000000 7 C 3.338023 0.000000 8 C 3.892426 1.433663 0.000000 9 C 5.240360 2.444567 1.364698 0.000000 10 C 6.031633 2.815973 2.400077 1.412500 0.000000 11 C 5.725837 2.445619 2.803096 2.452177 1.411684 12 C 4.526467 1.435378 2.443689 2.801315 2.397595 13 H 4.700542 2.184748 3.431627 3.881127 3.369867 14 H 6.640438 3.436957 3.884380 3.421031 2.151295 15 O 7.337158 4.136924 3.624576 2.401941 1.322252 16 H 7.670744 4.627727 3.830777 2.479614 1.917387 17 H 5.882445 3.429949 2.131556 1.084023 2.166430 18 H 3.557069 2.184182 1.079869 2.103122 3.372074 19 H 2.610628 3.120679 4.388358 5.501309 5.677386 20 H 2.581216 3.348601 4.534384 5.738204 6.047590 21 H 3.681225 2.742017 4.157596 5.080253 4.992171 11 12 13 14 15 11 C 0.000000 12 C 1.363030 0.000000 13 H 2.101736 1.079875 0.000000 14 H 1.082025 2.140876 2.444670 0.000000 15 O 2.327027 3.573585 4.427228 2.533898 0.000000 16 H 3.173734 4.309269 5.243121 3.493921 0.969050 17 H 3.431005 3.885114 4.964847 4.308330 2.674218 18 H 3.882892 3.432484 4.343009 4.963984 4.498948 19 H 4.801301 3.479740 3.059401 5.394375 6.930799 20 H 5.257937 3.909824 3.573720 5.916608 7.333325 21 H 3.926815 2.631423 1.970600 4.388312 6.184424 16 17 18 19 20 16 H 0.000000 17 H 2.331633 0.000000 18 H 4.533636 2.427508 0.000000 19 H 7.555999 6.453807 4.702710 0.000000 20 H 7.910030 6.642732 4.705467 1.746555 0.000000 21 H 6.903961 6.115963 4.721942 1.771283 1.771815 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.832261 -1.238773 -0.042444 2 6 0 -2.014882 0.006085 0.000018 3 6 0 -2.827660 1.252779 0.041642 4 1 0 -2.293493 2.147114 0.344630 5 1 0 -3.251155 1.422507 -0.956969 6 1 0 -3.685752 1.110821 0.703768 7 6 0 -0.617474 0.000374 0.000223 8 6 0 0.138129 1.218655 -0.015453 9 6 0 1.502802 1.216834 -0.023586 10 6 0 2.198470 -0.012248 0.000036 11 6 0 1.493137 -1.234862 0.024005 12 6 0 0.130166 -1.224813 0.016390 13 1 0 -0.388067 -2.171972 0.037712 14 1 0 2.056553 -2.158381 0.045246 15 8 0 3.518480 -0.089199 0.001719 16 1 0 3.943855 0.781277 -0.017899 17 1 0 2.055707 2.148999 -0.045223 18 1 0 -0.371689 2.170383 -0.035862 19 1 0 -3.209932 -1.442476 0.967683 20 1 0 -3.717322 -1.078364 -0.663401 21 1 0 -2.309109 -2.120501 -0.398422 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4239596 0.7873347 0.6452994 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.5727384821 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 8.04D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000367 0.000447 0.000264 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679203735 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0043 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 0.000158663 -0.001225958 0.000282893 2 6 0.000233516 -0.000016716 -0.000205273 3 6 -0.000123169 0.000158982 0.000058650 4 1 0.000048581 0.000014307 -0.000002343 5 1 -0.000054317 -0.000063837 0.000020040 6 1 0.000016984 -0.000030801 -0.000072700 7 6 -0.000213595 0.000057104 0.000147997 8 6 0.000128074 0.000030776 -0.000206227 9 6 -0.000165310 -0.000013592 -0.000003723 10 6 0.000133744 0.000021634 0.000078577 11 6 0.000017455 0.000030940 -0.000027302 12 6 0.000062002 -0.000049078 0.000033725 13 1 -0.000026491 -0.000005079 -0.000006038 14 1 0.000002759 0.000005113 -0.000004931 15 8 -0.000075636 -0.000026830 0.000014428 16 1 0.000005295 0.000005923 -0.000006020 17 1 0.000029014 0.000008611 -0.000004096 18 1 -0.000017132 0.000005266 0.000035553 19 1 -0.000083047 0.000389900 0.000013934 20 1 -0.000122980 0.000358537 -0.000015918 21 1 0.000045591 0.000344798 -0.000131228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225958 RMS 0.000195544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391716 RMS 0.000096500 Search for a local minimum. Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 DE= -2.56D-05 DEPred=-3.29D-05 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 8.3402D-01 7.2167D-01 Trust test= 7.80D-01 RLast= 2.41D-01 DXMaxT set to 7.22D-01 ITU= 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00808 0.01610 0.01702 0.01936 Eigenvalues --- 0.02006 0.02011 0.02054 0.02100 0.02203 Eigenvalues --- 0.02236 0.02314 0.02385 0.02714 0.06728 Eigenvalues --- 0.07182 0.07651 0.09312 0.14724 0.15926 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16029 Eigenvalues --- 0.16116 0.16151 0.16236 0.18687 0.22004 Eigenvalues --- 0.23117 0.24208 0.24957 0.25055 0.27824 Eigenvalues --- 0.30776 0.31598 0.31723 0.33478 0.33528 Eigenvalues --- 0.33868 0.34760 0.35515 0.35741 0.35747 Eigenvalues --- 0.36156 0.37000 0.38868 0.40100 0.42633 Eigenvalues --- 0.42868 0.49123 0.51420 0.52413 0.53563 Eigenvalues --- 0.54637 0.61299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.99086266D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.09209 0.07184 -0.98650 -0.05881 -0.34616 RFO-DIIS coefs: 1.22754 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04608982 RMS(Int)= 0.00243648 Iteration 2 RMS(Cart)= 0.00250169 RMS(Int)= 0.00005017 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00004999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81536 -0.00015 -0.00067 0.00184 0.00117 2.81653 R2 2.07396 0.00034 -0.00118 0.00142 0.00025 2.07420 R3 2.06547 -0.00029 -0.00444 0.00104 -0.00340 2.06207 R4 2.05090 -0.00009 0.00182 0.00073 0.00255 2.05345 R5 2.81346 -0.00010 -0.00207 -0.00039 -0.00246 2.81100 R6 2.64074 0.00013 0.00017 0.00033 0.00050 2.64124 R7 2.05013 0.00000 -0.00063 0.00036 -0.00026 2.04987 R8 2.07472 0.00003 -0.00036 0.00016 -0.00019 2.07453 R9 2.06567 0.00003 0.00109 0.00030 0.00139 2.06706 R10 2.70923 -0.00012 -0.00153 0.00013 -0.00140 2.70783 R11 2.71247 -0.00005 -0.00142 0.00064 -0.00078 2.71169 R12 2.57891 0.00008 0.00091 -0.00010 0.00080 2.57971 R13 2.04066 0.00000 -0.00004 0.00006 0.00002 2.04067 R14 2.66924 -0.00009 -0.00087 0.00006 -0.00080 2.66844 R15 2.04851 -0.00000 -0.00004 0.00001 -0.00003 2.04847 R16 2.66770 0.00003 0.00084 -0.00016 0.00068 2.66837 R17 2.49869 0.00007 0.00045 -0.00007 0.00038 2.49907 R18 2.57575 -0.00001 -0.00038 0.00014 -0.00024 2.57551 R19 2.04473 -0.00000 0.00001 -0.00000 0.00001 2.04474 R20 2.04067 0.00001 0.00085 -0.00032 0.00053 2.04120 R21 1.83124 -0.00001 -0.00005 0.00002 -0.00003 1.83121 A1 1.89405 -0.00039 0.00391 -0.00100 0.00313 1.89718 A2 1.91540 0.00023 0.00829 0.00034 0.00871 1.92411 A3 2.00836 0.00029 -0.00994 -0.00004 -0.00995 1.99841 A4 1.84573 -0.00001 0.00817 -0.00048 0.00796 1.85369 A5 1.89334 -0.00017 -0.01222 0.00180 -0.01028 1.88306 A6 1.89993 0.00002 0.00224 -0.00064 0.00153 1.90146 A7 1.98337 -0.00005 0.00383 -0.00011 0.00374 1.98710 A8 2.14745 0.00008 -0.00691 0.00126 -0.00564 2.14182 A9 2.15236 -0.00003 0.00304 -0.00115 0.00190 2.15426 A10 2.01452 0.00010 0.00387 -0.00071 0.00317 2.01769 A11 1.89083 -0.00010 0.00029 -0.00009 0.00023 1.89106 A12 1.91425 -0.00004 -0.00361 -0.00016 -0.00377 1.91048 A13 1.89284 -0.00000 0.00155 0.00014 0.00173 1.89457 A14 1.90118 0.00001 -0.00006 0.00054 0.00047 1.90164 A15 1.84235 0.00003 -0.00267 0.00038 -0.00226 1.84008 A16 2.12183 -0.00008 0.00244 -0.00078 0.00166 2.12349 A17 2.12275 0.00006 -0.00391 0.00124 -0.00267 2.12008 A18 2.03861 0.00002 0.00147 -0.00047 0.00101 2.03962 A19 2.12465 0.00001 -0.00074 0.00026 -0.00048 2.12416 A20 2.09476 0.00004 0.00145 -0.00052 0.00093 2.09569 A21 2.06368 -0.00004 -0.00070 0.00028 -0.00042 2.06326 A22 2.08698 0.00000 -0.00004 0.00003 -0.00001 2.08696 A23 2.10483 -0.00003 -0.00061 0.00017 -0.00043 2.10440 A24 2.09137 0.00003 0.00065 -0.00020 0.00045 2.09182 A25 2.10344 -0.00003 -0.00005 0.00008 0.00003 2.10347 A26 2.14401 0.00004 0.00070 -0.00022 0.00048 2.14449 A27 2.03574 -0.00001 -0.00065 0.00014 -0.00051 2.03523 A28 2.08649 0.00001 -0.00002 -0.00012 -0.00013 2.08636 A29 2.07073 -0.00000 0.00014 -0.00017 -0.00003 2.07070 A30 2.12596 -0.00001 -0.00012 0.00028 0.00016 2.12612 A31 2.12610 -0.00001 -0.00060 0.00022 -0.00037 2.12573 A32 2.09315 0.00003 -0.00041 -0.00002 -0.00043 2.09271 A33 2.06383 -0.00002 0.00105 -0.00020 0.00084 2.06468 A34 1.96699 -0.00001 -0.00033 0.00010 -0.00023 1.96676 D1 -1.35554 -0.00006 -0.13702 0.00017 -0.13677 -1.49231 D2 1.78637 -0.00013 -0.13967 0.00013 -0.13951 1.64686 D3 0.65360 -0.00017 -0.11982 -0.00077 -0.12071 0.53289 D4 -2.48767 -0.00023 -0.12247 -0.00081 -0.12345 -2.61112 D5 2.80322 0.00025 -0.11786 -0.00138 -0.11913 2.68409 D6 -0.33806 0.00019 -0.12050 -0.00142 -0.12187 -0.45992 D7 2.85992 -0.00006 0.04724 -0.00123 0.04607 2.90599 D8 -1.29772 -0.00007 0.05225 -0.00161 0.05069 -1.24703 D9 0.70501 -0.00011 0.04741 -0.00130 0.04614 0.75115 D10 -0.28199 0.00001 0.05005 -0.00119 0.04883 -0.23316 D11 1.84356 -0.00001 0.05506 -0.00156 0.05345 1.89700 D12 -2.43690 -0.00005 0.05021 -0.00125 0.04890 -2.38800 D13 3.09476 0.00008 0.01179 0.00118 0.01299 3.10775 D14 -0.04705 0.00007 0.01289 -0.00025 0.01267 -0.03438 D15 -0.04649 0.00001 0.00888 0.00113 0.00999 -0.03650 D16 3.09489 -0.00000 0.00999 -0.00029 0.00967 3.10456 D17 -3.13445 -0.00001 -0.00059 -0.00147 -0.00205 -3.13650 D18 -0.00862 -0.00001 0.00123 -0.00045 0.00079 -0.00783 D19 0.00734 0.00000 -0.00162 -0.00012 -0.00174 0.00560 D20 3.13318 0.00001 0.00020 0.00091 0.00110 3.13428 D21 -3.13524 0.00002 -0.00147 0.00137 -0.00009 -3.13533 D22 -0.00954 0.00001 0.00206 0.00104 0.00311 -0.00643 D23 0.00615 0.00001 -0.00041 0.00001 -0.00040 0.00575 D24 3.13185 -0.00000 0.00313 -0.00032 0.00280 3.13466 D25 -0.01344 -0.00000 0.00223 0.00024 0.00248 -0.01096 D26 3.13110 0.00000 0.00162 0.00041 0.00204 3.13314 D27 -3.13955 -0.00001 0.00044 -0.00076 -0.00032 -3.13987 D28 0.00499 -0.00000 -0.00017 -0.00059 -0.00076 0.00423 D29 0.00649 0.00000 -0.00085 -0.00027 -0.00113 0.00537 D30 -3.13453 -0.00001 -0.00104 -0.00037 -0.00141 -3.13594 D31 -3.13802 -0.00001 -0.00025 -0.00044 -0.00069 -3.13871 D32 0.00414 -0.00001 -0.00043 -0.00054 -0.00097 0.00317 D33 0.00664 0.00001 -0.00112 0.00017 -0.00096 0.00569 D34 -3.13790 0.00000 -0.00050 -0.00017 -0.00067 -3.13857 D35 -3.13549 0.00001 -0.00095 0.00026 -0.00069 -3.13617 D36 0.00315 0.00001 -0.00033 -0.00008 -0.00040 0.00275 D37 -0.00339 0.00001 0.00127 -0.00016 0.00111 -0.00228 D38 3.13875 0.00000 0.00109 -0.00025 0.00084 3.13959 D39 -0.01290 -0.00001 0.00174 -0.00004 0.00169 -0.01120 D40 -3.13886 -0.00000 -0.00174 0.00029 -0.00145 -3.14031 D41 3.13175 -0.00000 0.00109 0.00031 0.00140 3.13315 D42 0.00578 0.00000 -0.00238 0.00064 -0.00174 0.00404 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.261762 0.001800 NO RMS Displacement 0.046082 0.001200 NO Predicted change in Energy=-3.332776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012602 0.001693 -0.009656 2 6 0 -0.015988 0.027845 1.480284 3 6 0 1.332667 0.046327 2.107574 4 1 0 1.355180 0.293480 3.163546 5 1 0 1.791276 -0.941585 1.970239 6 1 0 1.977229 0.744286 1.565463 7 6 0 -1.206198 0.037096 2.212976 8 6 0 -1.207660 0.021051 3.645807 9 6 0 -2.369729 0.024161 4.362150 10 6 0 -3.607170 0.057098 3.682727 11 6 0 -3.650012 0.080212 2.271524 12 6 0 -2.485526 0.063806 1.563564 13 1 0 -2.541658 0.083248 0.485041 14 1 0 -4.614721 0.108117 1.782297 15 8 0 -4.770830 0.068327 4.310934 16 1 0 -4.675279 0.049536 5.275064 17 1 0 -2.349505 0.003928 5.445778 18 1 0 -0.273948 -0.006043 4.187640 19 1 0 0.095163 1.032291 -0.378197 20 1 0 0.904362 -0.519822 -0.361086 21 1 0 -0.863286 -0.448066 -0.469352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490444 0.000000 3 C 2.495441 1.487516 0.000000 4 H 3.457870 2.187243 1.084743 0.000000 5 H 2.823728 2.108567 1.097795 1.771877 0.000000 6 H 2.625301 2.119777 1.093842 1.773143 1.743727 7 C 2.535117 1.397685 2.541069 2.744080 3.162529 8 C 3.853806 2.471764 2.969859 2.622011 3.567606 9 C 4.978824 3.720922 4.334898 3.922261 4.895699 10 C 5.171026 4.212861 5.184902 4.995031 5.750931 11 C 4.315633 3.719534 4.985490 5.088529 5.544588 12 C 2.952883 2.471203 3.856792 4.166979 4.412169 13 H 2.603002 2.715251 4.200520 4.733279 4.693657 14 H 4.963319 4.609339 5.956597 6.130410 6.494151 15 O 6.446174 5.533782 6.489064 6.236601 7.039887 16 H 7.064473 6.009144 6.791790 6.394095 7.329428 17 H 5.944856 4.601197 4.970291 4.360862 5.488118 18 H 4.207073 2.719829 2.628808 1.947445 3.171318 19 H 1.097621 2.115471 2.946624 3.831113 3.505444 20 H 1.091200 2.130170 2.568705 3.645233 2.529738 21 H 1.086639 2.178414 3.421576 4.320813 3.638938 6 7 8 9 10 6 H 0.000000 7 C 3.324695 0.000000 8 C 3.872262 1.432922 0.000000 9 C 5.218820 2.443956 1.365124 0.000000 10 C 6.011700 2.815179 2.400065 1.412076 0.000000 11 C 5.710109 2.444895 2.803076 2.452137 1.412042 12 C 4.514337 1.434966 2.443462 2.801261 2.397704 13 H 4.693040 2.184340 3.431306 3.881368 3.370637 14 H 6.626125 3.436358 3.884369 3.420917 2.151603 15 O 7.316477 4.136303 3.625026 2.402053 1.322451 16 H 7.648508 4.627208 3.831406 2.479841 1.917407 17 H 5.858805 3.429178 2.131666 1.084006 2.166309 18 H 3.536467 2.184090 1.079877 2.103251 3.371838 19 H 2.720833 3.065637 4.348858 5.437178 5.581163 20 H 2.541772 3.374969 4.561619 5.772741 6.085982 21 H 3.691978 2.747336 4.156104 5.082890 5.002384 11 12 13 14 15 11 C 0.000000 12 C 1.362903 0.000000 13 H 2.102374 1.080157 0.000000 14 H 1.082029 2.140860 2.445625 0.000000 15 O 2.327137 3.573609 4.427967 2.533764 0.000000 16 H 3.173856 4.309345 5.243834 3.493783 0.969035 17 H 3.431184 3.885058 4.965091 4.308498 2.674852 18 H 3.882879 3.432453 4.342778 4.963972 4.499187 19 H 4.685489 3.371699 2.932352 5.263539 6.826058 20 H 5.294619 3.941603 3.599261 5.953879 7.374381 21 H 3.944277 2.650739 2.002521 4.410502 6.195700 16 17 18 19 20 16 H 0.000000 17 H 2.332476 0.000000 18 H 4.534015 2.427128 0.000000 19 H 7.462056 6.399423 4.696941 0.000000 20 H 7.951273 6.676948 4.726869 1.750471 0.000000 21 H 6.912106 6.115710 4.714900 1.765897 1.772414 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.825204 -1.242141 -0.032918 2 6 0 -2.015527 0.008806 -0.001651 3 6 0 -2.830956 1.252440 0.032302 4 1 0 -2.291997 2.159688 0.283486 5 1 0 -3.299408 1.385530 -0.951565 6 1 0 -3.659950 1.125635 0.734569 7 6 0 -0.617850 0.004219 -0.001398 8 6 0 0.138405 1.221275 -0.012267 9 6 0 1.503512 1.217673 -0.017939 10 6 0 2.197281 -0.012085 0.000424 11 6 0 1.490121 -1.234164 0.018007 12 6 0 0.127293 -1.222057 0.010436 13 1 0 -0.393271 -2.168380 0.025422 14 1 0 2.052317 -2.158526 0.034696 15 8 0 3.517344 -0.091494 0.002536 16 1 0 3.944126 0.778379 -0.011826 17 1 0 2.057277 2.149420 -0.034049 18 1 0 -0.369719 2.174002 -0.028259 19 1 0 -3.082985 -1.520329 0.997098 20 1 0 -3.771603 -1.066590 -0.546948 21 1 0 -2.325990 -2.090667 -0.492890 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4210319 0.7882292 0.6457427 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.6556707632 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.87D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000501 -0.000623 -0.000283 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679180454 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0043 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 -0.000237076 -0.001323103 -0.000310278 2 6 0.000165343 -0.000346055 0.000332165 3 6 -0.000174699 0.000495519 0.000120520 4 1 0.000096761 0.000036808 -0.000096324 5 1 -0.000113490 -0.000048049 -0.000093429 6 1 0.000072314 -0.000013621 -0.000112259 7 6 0.000172766 -0.000048647 -0.000027733 8 6 -0.000099677 0.000036561 0.000126272 9 6 0.000049413 -0.000016342 0.000002220 10 6 -0.000037287 0.000072078 -0.000031993 11 6 -0.000020981 0.000120103 0.000002157 12 6 -0.000144104 -0.000075219 -0.000022017 13 1 -0.000004395 0.000045780 0.000046632 14 1 -0.000006003 -0.000017551 0.000010394 15 8 0.000033975 -0.000018689 -0.000012427 16 1 -0.000001961 -0.000018383 0.000007150 17 1 -0.000008754 -0.000002745 0.000000828 18 1 -0.000086546 0.000004577 0.000002399 19 1 0.000214529 0.000578920 0.000214046 20 1 -0.000040804 0.000268753 -0.000116430 21 1 0.000170677 0.000269306 -0.000041894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323103 RMS 0.000227392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756623 RMS 0.000150328 Search for a local minimum. Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= 2.33D-05 DEPred=-3.33D-05 R=-6.99D-01 Trust test=-6.99D-01 RLast= 3.35D-01 DXMaxT set to 3.61D-01 ITU= -1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00423 0.01624 0.01738 0.01932 Eigenvalues --- 0.02004 0.02023 0.02070 0.02101 0.02206 Eigenvalues --- 0.02255 0.02319 0.02477 0.02719 0.05561 Eigenvalues --- 0.06787 0.07330 0.07824 0.15130 0.15549 Eigenvalues --- 0.15959 0.16000 0.16000 0.16003 0.16036 Eigenvalues --- 0.16086 0.16135 0.16305 0.16790 0.22003 Eigenvalues --- 0.23099 0.24198 0.24961 0.25005 0.27782 Eigenvalues --- 0.29240 0.31652 0.32998 0.33434 0.33527 Eigenvalues --- 0.34003 0.34421 0.34919 0.35515 0.35743 Eigenvalues --- 0.35787 0.36238 0.39027 0.39634 0.42507 Eigenvalues --- 0.42815 0.49009 0.51693 0.52660 0.53589 Eigenvalues --- 0.59476 0.61254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.26657531D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31230 0.68770 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04597301 RMS(Int)= 0.00221143 Iteration 2 RMS(Cart)= 0.00228148 RMS(Int)= 0.00001581 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00001539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81653 0.00026 -0.00080 -0.00428 -0.00508 2.81145 R2 2.07420 0.00049 -0.00017 0.00266 0.00250 2.07670 R3 2.06207 -0.00012 0.00234 -0.00145 0.00089 2.06296 R4 2.05345 -0.00023 -0.00175 -0.00104 -0.00280 2.05065 R5 2.81100 -0.00018 0.00169 0.00082 0.00252 2.81352 R6 2.64124 0.00019 -0.00034 0.00100 0.00065 2.64189 R7 2.04987 -0.00008 0.00018 0.00017 0.00035 2.05022 R8 2.07453 0.00001 0.00013 0.00064 0.00077 2.07530 R9 2.06706 0.00009 -0.00095 -0.00076 -0.00172 2.06534 R10 2.70783 0.00014 0.00096 -0.00096 0.00000 2.70783 R11 2.71169 0.00017 0.00054 -0.00084 -0.00030 2.71139 R12 2.57971 -0.00003 -0.00055 0.00058 0.00003 2.57974 R13 2.04067 -0.00007 -0.00001 0.00007 0.00006 2.04073 R14 2.66844 -0.00001 0.00055 -0.00066 -0.00011 2.66832 R15 2.04847 0.00000 0.00002 -0.00003 -0.00000 2.04847 R16 2.66837 -0.00005 -0.00046 0.00013 -0.00033 2.66804 R17 2.49907 -0.00003 -0.00026 0.00043 0.00017 2.49924 R18 2.57551 0.00001 0.00016 0.00005 0.00022 2.57573 R19 2.04474 0.00000 -0.00001 -0.00000 -0.00001 2.04473 R20 2.04120 -0.00005 -0.00037 -0.00003 -0.00039 2.04081 R21 1.83121 0.00001 0.00002 -0.00004 -0.00002 1.83119 A1 1.89718 -0.00076 -0.00215 -0.00861 -0.01074 1.88643 A2 1.92411 0.00030 -0.00599 0.00321 -0.00284 1.92127 A3 1.99841 0.00036 0.00684 0.00857 0.01540 2.01381 A4 1.85369 -0.00003 -0.00548 -0.00331 -0.00882 1.84487 A5 1.88306 0.00015 0.00707 -0.00666 0.00047 1.88353 A6 1.90146 -0.00005 -0.00105 0.00562 0.00449 1.90595 A7 1.98710 -0.00038 -0.00257 -0.00156 -0.00412 1.98298 A8 2.14182 0.00008 0.00388 0.00314 0.00701 2.14883 A9 2.15426 0.00030 -0.00130 -0.00159 -0.00289 2.15137 A10 2.01769 0.00021 -0.00218 -0.00003 -0.00222 2.01547 A11 1.89106 -0.00026 -0.00016 -0.00194 -0.00211 1.88896 A12 1.91048 -0.00003 0.00259 0.00215 0.00474 1.91522 A13 1.89457 0.00007 -0.00119 -0.00199 -0.00319 1.89138 A14 1.90164 -0.00003 -0.00032 0.00073 0.00041 1.90205 A15 1.84008 0.00003 0.00156 0.00116 0.00272 1.84280 A16 2.12349 0.00021 -0.00114 -0.00217 -0.00331 2.12017 A17 2.12008 -0.00005 0.00183 0.00193 0.00376 2.12385 A18 2.03962 -0.00015 -0.00069 0.00024 -0.00045 2.03916 A19 2.12416 0.00005 0.00033 0.00014 0.00048 2.12464 A20 2.09569 0.00002 -0.00064 0.00066 0.00002 2.09571 A21 2.06326 -0.00007 0.00029 -0.00080 -0.00052 2.06275 A22 2.08696 0.00003 0.00001 -0.00008 -0.00007 2.08690 A23 2.10440 -0.00001 0.00030 -0.00068 -0.00038 2.10402 A24 2.09182 -0.00002 -0.00031 0.00075 0.00044 2.09227 A25 2.10347 0.00001 -0.00002 -0.00041 -0.00042 2.10304 A26 2.14449 -0.00002 -0.00033 0.00058 0.00025 2.14474 A27 2.03523 0.00001 0.00035 -0.00017 0.00018 2.03540 A28 2.08636 -0.00000 0.00009 0.00041 0.00050 2.08686 A29 2.07070 -0.00001 0.00002 0.00006 0.00008 2.07078 A30 2.12612 0.00001 -0.00011 -0.00047 -0.00058 2.12555 A31 2.12573 0.00007 0.00026 -0.00031 -0.00006 2.12567 A32 2.09271 -0.00003 0.00030 0.00114 0.00144 2.09416 A33 2.06468 -0.00004 -0.00058 -0.00082 -0.00140 2.06328 A34 1.96676 0.00000 0.00016 -0.00025 -0.00009 1.96667 D1 -1.49231 0.00019 0.09406 0.02677 0.12079 -1.37152 D2 1.64686 0.00002 0.09594 0.02566 0.12157 1.76843 D3 0.53289 -0.00012 0.08301 0.01961 0.10261 0.63551 D4 -2.61112 -0.00030 0.08490 0.01851 0.10339 -2.50773 D5 2.68409 0.00032 0.08192 0.03592 0.11790 2.80199 D6 -0.45992 0.00014 0.08381 0.03482 0.11868 -0.34124 D7 2.90599 -0.00011 -0.03168 -0.03470 -0.06638 2.83961 D8 -1.24703 -0.00008 -0.03486 -0.03883 -0.07368 -1.32071 D9 0.75115 -0.00021 -0.03173 -0.03738 -0.06911 0.68204 D10 -0.23316 0.00006 -0.03358 -0.03359 -0.06718 -0.30034 D11 1.89700 0.00009 -0.03676 -0.03773 -0.07448 1.82252 D12 -2.38800 -0.00003 -0.03363 -0.03628 -0.06991 -2.45791 D13 3.10775 0.00008 -0.00893 0.00608 -0.00285 3.10490 D14 -0.03438 0.00001 -0.00871 0.00875 0.00004 -0.03433 D15 -0.03650 -0.00011 -0.00687 0.00487 -0.00200 -0.03850 D16 3.10456 -0.00018 -0.00665 0.00755 0.00090 3.10546 D17 -3.13650 -0.00005 0.00141 0.00278 0.00418 -3.13232 D18 -0.00783 -0.00005 -0.00054 0.00263 0.00208 -0.00575 D19 0.00560 0.00002 0.00120 0.00022 0.00142 0.00702 D20 3.13428 0.00002 -0.00076 0.00007 -0.00068 3.13359 D21 -3.13533 0.00008 0.00006 -0.00264 -0.00259 -3.13792 D22 -0.00643 0.00003 -0.00214 -0.00152 -0.00367 -0.01009 D23 0.00575 0.00001 0.00027 -0.00009 0.00018 0.00593 D24 3.13466 -0.00004 -0.00193 0.00103 -0.00090 3.13376 D25 -0.01096 -0.00003 -0.00171 -0.00007 -0.00177 -0.01273 D26 3.13314 -0.00002 -0.00140 0.00034 -0.00106 3.13207 D27 -3.13987 -0.00003 0.00022 0.00007 0.00028 -3.13958 D28 0.00423 -0.00002 0.00052 0.00047 0.00099 0.00522 D29 0.00537 0.00001 0.00077 -0.00022 0.00055 0.00592 D30 -3.13594 -0.00001 0.00097 -0.00033 0.00064 -3.13530 D31 -3.13871 -0.00000 0.00047 -0.00063 -0.00016 -3.13887 D32 0.00317 -0.00002 0.00067 -0.00073 -0.00007 0.00310 D33 0.00569 0.00002 0.00066 0.00035 0.00101 0.00669 D34 -3.13857 -0.00000 0.00046 0.00026 0.00072 -3.13785 D35 -3.13617 0.00004 0.00047 0.00045 0.00092 -3.13525 D36 0.00275 0.00001 0.00028 0.00036 0.00063 0.00338 D37 -0.00228 -0.00001 -0.00077 0.00120 0.00043 -0.00185 D38 3.13959 -0.00002 -0.00058 0.00110 0.00052 3.14011 D39 -0.01120 -0.00003 -0.00117 -0.00019 -0.00135 -0.01256 D40 -3.14031 0.00002 0.00099 -0.00131 -0.00031 -3.14062 D41 3.13315 -0.00001 -0.00096 -0.00010 -0.00106 3.13209 D42 0.00404 0.00005 0.00120 -0.00121 -0.00002 0.00403 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.243036 0.001800 NO RMS Displacement 0.046037 0.001200 NO Predicted change in Energy=-3.453392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017465 0.005604 -0.012554 2 6 0 -0.021369 0.035046 1.474401 3 6 0 1.326696 0.059963 2.105884 4 1 0 1.349781 0.372351 3.144609 5 1 0 1.756495 -0.948367 2.038119 6 1 0 1.993838 0.703079 1.526379 7 6 0 -1.211778 0.040827 2.207463 8 6 0 -1.208216 0.024655 3.640290 9 6 0 -2.367488 0.019442 4.361169 10 6 0 -3.607656 0.045814 3.686574 11 6 0 -3.655462 0.070231 2.275729 12 6 0 -2.493611 0.060306 1.563111 13 1 0 -2.555590 0.080367 0.485129 14 1 0 -4.621938 0.093661 1.789775 15 8 0 -4.769169 0.049572 4.319017 16 1 0 -4.669943 0.030738 5.282763 17 1 0 -2.342488 -0.001730 5.444677 18 1 0 -0.272498 0.002190 4.178927 19 1 0 0.223772 1.024573 -0.368661 20 1 0 0.857606 -0.602342 -0.353593 21 1 0 -0.891478 -0.338994 -0.494888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487753 0.000000 3 C 2.490947 1.488849 0.000000 4 H 3.446338 2.187104 1.084928 0.000000 5 H 2.852989 2.108478 1.098203 1.770320 0.000000 6 H 2.600161 2.123683 1.092933 1.772811 1.745132 7 C 2.537864 1.398030 2.540577 2.747678 3.133341 8 C 3.853042 2.469776 2.963348 2.628677 3.507598 9 C 4.981731 3.719939 4.328388 3.927168 4.831196 10 C 5.179446 4.213701 5.181371 4.997653 5.699116 11 C 4.327910 3.721558 4.985062 5.089075 5.512103 12 C 2.964999 2.473962 3.858672 4.167753 4.393912 13 H 2.621810 2.720843 4.207066 4.733921 4.697249 14 H 4.977972 4.611739 5.957122 6.129818 6.467759 15 O 6.455719 5.534768 6.485185 6.238987 6.984459 16 H 7.071973 6.009399 6.786243 6.397302 7.265361 17 H 5.945654 4.599135 4.961276 4.366131 5.413172 18 H 4.201500 2.716359 2.618830 1.959240 3.098941 19 H 1.098941 2.106213 2.875810 3.746512 3.469052 20 H 1.091670 2.126128 2.589926 3.664652 2.578375 21 H 1.085159 2.185198 3.441435 4.333034 3.714730 6 7 8 9 10 6 H 0.000000 7 C 3.343416 0.000000 8 C 3.896413 1.432923 0.000000 9 C 5.246385 2.444293 1.365139 0.000000 10 C 6.039468 2.815675 2.399979 1.412017 0.000000 11 C 5.733813 2.444814 2.802341 2.451635 1.411866 12 C 4.533400 1.434805 2.442987 2.801196 2.397999 13 H 4.708425 2.184909 3.431262 3.881079 3.370057 14 H 6.649005 3.436051 3.883641 3.420544 2.151489 15 O 7.346030 4.136879 3.625144 2.402240 1.322539 16 H 7.679091 4.627794 3.831619 2.480073 1.917420 17 H 5.886726 3.429267 2.131450 1.084004 2.166526 18 H 3.558587 2.184127 1.079909 2.102972 3.371586 19 H 2.612981 3.108854 4.372884 5.486001 5.664163 20 H 2.555277 3.354850 4.540027 5.746026 6.056535 21 H 3.673756 2.747645 4.163203 5.088061 5.001032 11 12 13 14 15 11 C 0.000000 12 C 1.363018 0.000000 13 H 2.101444 1.079949 0.000000 14 H 1.082025 2.140622 2.443782 0.000000 15 O 2.327187 3.573974 4.427141 2.533908 0.000000 16 H 3.173797 4.309652 5.243113 3.493885 0.969023 17 H 3.430934 3.885002 4.964803 4.308515 2.675541 18 H 3.882169 3.432086 4.343128 4.963270 4.499101 19 H 4.790827 3.470696 3.057014 5.385754 6.917688 20 H 5.266257 3.917080 3.580426 5.924850 7.342947 21 H 3.934893 2.638490 1.976250 4.395817 6.193638 16 17 18 19 20 16 H 0.000000 17 H 2.333306 0.000000 18 H 4.533959 2.426314 0.000000 19 H 7.541535 6.436916 4.687442 0.000000 20 H 7.919791 6.649908 4.710237 1.746088 0.000000 21 H 6.913374 6.123529 4.726953 1.766077 1.774432 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.833817 -1.236682 -0.035628 2 6 0 -2.015161 0.005101 -0.001163 3 6 0 -2.826014 1.253320 0.032559 4 1 0 -2.296096 2.145684 0.348696 5 1 0 -3.229047 1.428464 -0.973890 6 1 0 -3.697135 1.110196 0.676893 7 6 0 -0.617149 -0.001462 0.001368 8 6 0 0.136809 1.217017 -0.009762 9 6 0 1.501922 1.216622 -0.018115 10 6 0 2.198507 -0.011482 -0.000172 11 6 0 1.493746 -1.234718 0.019064 12 6 0 0.130774 -1.225862 0.012321 13 1 0 -0.386099 -2.173953 0.028299 14 1 0 2.057619 -2.158047 0.036065 15 8 0 3.518820 -0.088194 0.000124 16 1 0 3.943716 0.782578 -0.014845 17 1 0 2.053109 2.149874 -0.035366 18 1 0 -0.373112 2.168819 -0.025763 19 1 0 -3.194782 -1.435695 0.983083 20 1 0 -3.728704 -1.078987 -0.640651 21 1 0 -2.317726 -2.124494 -0.386354 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4262466 0.7873757 0.6453478 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.6197070570 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.95D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000523 0.000634 0.000291 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679211024 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0043 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 -0.000391847 0.000958533 -0.000801461 2 6 -0.000096470 -0.000198571 0.000707736 3 6 0.000105842 0.000065289 -0.000092461 4 1 -0.000040952 0.000027614 -0.000007641 5 1 -0.000054067 -0.000001091 -0.000003551 6 1 0.000021300 -0.000033059 0.000020792 7 6 0.000443251 -0.000107293 -0.000143848 8 6 -0.000247129 -0.000023219 0.000348970 9 6 0.000236005 0.000008920 0.000023077 10 6 -0.000167196 0.000047659 -0.000157973 11 6 -0.000070064 0.000042761 0.000038829 12 6 -0.000150411 -0.000007834 -0.000118217 13 1 0.000077961 0.000011127 -0.000003110 14 1 -0.000012478 -0.000031884 0.000023731 15 8 0.000111209 0.000015509 -0.000018622 16 1 -0.000007231 -0.000021464 0.000014594 17 1 -0.000047419 -0.000004632 0.000006212 18 1 -0.000027556 0.000025277 -0.000052298 19 1 0.000198291 -0.000117573 0.000131164 20 1 0.000184610 -0.000254336 -0.000120917 21 1 -0.000065650 -0.000401733 0.000204997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958533 RMS 0.000228304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580322 RMS 0.000129382 Search for a local minimum. Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 DE= -3.06D-05 DEPred=-3.45D-05 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 6.0685D-01 9.8985D-01 Trust test= 8.85D-01 RLast= 3.30D-01 DXMaxT set to 6.07D-01 ITU= 1 -1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00462 0.01636 0.01714 0.01938 Eigenvalues --- 0.02005 0.02021 0.02045 0.02099 0.02202 Eigenvalues --- 0.02246 0.02317 0.02437 0.02719 0.06282 Eigenvalues --- 0.06806 0.07376 0.07810 0.14408 0.15845 Eigenvalues --- 0.15963 0.16000 0.16000 0.16003 0.16041 Eigenvalues --- 0.16135 0.16153 0.16364 0.16973 0.22010 Eigenvalues --- 0.23132 0.24209 0.24960 0.25050 0.27637 Eigenvalues --- 0.29463 0.31651 0.32789 0.33445 0.33537 Eigenvalues --- 0.33977 0.34666 0.35515 0.35736 0.35744 Eigenvalues --- 0.35896 0.36242 0.39059 0.39791 0.42565 Eigenvalues --- 0.42926 0.49109 0.51204 0.52491 0.53593 Eigenvalues --- 0.57086 0.61276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.03482205D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96109 -0.31489 -0.11501 0.26597 0.15612 RFO-DIIS coefs: 0.04673 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01225325 RMS(Int)= 0.00015110 Iteration 2 RMS(Cart)= 0.00015595 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81145 0.00058 0.00203 0.00082 0.00285 2.81430 R2 2.07670 -0.00011 -0.00041 -0.00046 -0.00087 2.07583 R3 2.06296 0.00032 0.00009 0.00028 0.00037 2.06333 R4 2.05065 0.00009 0.00075 -0.00007 0.00068 2.05134 R5 2.81352 -0.00001 -0.00080 -0.00003 -0.00083 2.81269 R6 2.64189 -0.00014 -0.00021 -0.00029 -0.00051 2.64139 R7 2.05022 -0.00000 -0.00006 -0.00001 -0.00007 2.05015 R8 2.07530 -0.00002 -0.00021 -0.00006 -0.00026 2.07504 R9 2.06534 -0.00002 0.00053 -0.00007 0.00046 2.06581 R10 2.70783 0.00023 0.00017 0.00025 0.00042 2.70825 R11 2.71139 0.00016 0.00032 0.00017 0.00049 2.71188 R12 2.57974 -0.00011 -0.00009 -0.00016 -0.00025 2.57949 R13 2.04073 -0.00005 -0.00003 -0.00002 -0.00005 2.04068 R14 2.66832 0.00013 0.00012 0.00019 0.00031 2.66863 R15 2.04847 0.00001 0.00001 0.00001 0.00001 2.04848 R16 2.66804 -0.00007 0.00002 -0.00006 -0.00005 2.66799 R17 2.49924 -0.00009 -0.00010 -0.00008 -0.00018 2.49905 R18 2.57573 0.00004 -0.00002 -0.00000 -0.00002 2.57571 R19 2.04473 -0.00000 0.00000 -0.00000 0.00000 2.04473 R20 2.04081 -0.00000 0.00003 0.00002 0.00005 2.04086 R21 1.83119 0.00001 0.00002 0.00001 0.00002 1.83121 A1 1.88643 0.00002 0.00217 0.00032 0.00250 1.88893 A2 1.92127 0.00003 0.00070 -0.00031 0.00043 1.92170 A3 2.01381 -0.00036 -0.00406 -0.00100 -0.00505 2.00876 A4 1.84487 -0.00001 0.00196 0.00006 0.00206 1.84694 A5 1.88353 0.00037 0.00112 0.00169 0.00281 1.88634 A6 1.90595 -0.00002 -0.00145 -0.00061 -0.00204 1.90392 A7 1.98298 0.00014 0.00093 0.00039 0.00132 1.98430 A8 2.14883 -0.00041 -0.00179 -0.00077 -0.00256 2.14628 A9 2.15137 0.00027 0.00085 0.00038 0.00123 2.15261 A10 2.01547 -0.00006 0.00054 -0.00025 0.00029 2.01576 A11 1.88896 -0.00007 0.00035 -0.00001 0.00034 1.88930 A12 1.91522 0.00008 -0.00128 0.00019 -0.00109 1.91413 A13 1.89138 0.00005 0.00106 0.00004 0.00111 1.89249 A14 1.90205 0.00000 -0.00003 0.00002 -0.00001 1.90204 A15 1.84280 0.00001 -0.00074 0.00003 -0.00071 1.84209 A16 2.12017 0.00043 0.00102 0.00064 0.00166 2.12183 A17 2.12385 -0.00036 -0.00099 -0.00062 -0.00160 2.12224 A18 2.03916 -0.00006 -0.00003 -0.00002 -0.00005 2.03911 A19 2.12464 -0.00001 -0.00008 -0.00006 -0.00014 2.12450 A20 2.09571 -0.00003 -0.00015 -0.00011 -0.00026 2.09545 A21 2.06275 0.00004 0.00024 0.00017 0.00041 2.06315 A22 2.08690 0.00001 0.00004 0.00001 0.00004 2.08694 A23 2.10402 0.00004 0.00019 0.00015 0.00034 2.10435 A24 2.09227 -0.00005 -0.00022 -0.00015 -0.00038 2.09189 A25 2.10304 0.00007 0.00017 0.00012 0.00029 2.10333 A26 2.14474 -0.00009 -0.00018 -0.00016 -0.00033 2.14441 A27 2.03540 0.00001 0.00001 0.00004 0.00004 2.03545 A28 2.08686 -0.00005 -0.00020 -0.00010 -0.00030 2.08656 A29 2.07078 -0.00000 -0.00006 0.00000 -0.00005 2.07072 A30 2.12555 0.00005 0.00025 0.00010 0.00035 2.12590 A31 2.12567 0.00004 0.00011 0.00005 0.00016 2.12583 A32 2.09416 -0.00010 -0.00050 -0.00027 -0.00077 2.09338 A33 2.06328 0.00006 0.00039 0.00022 0.00061 2.06389 A34 1.96667 0.00002 0.00007 0.00005 0.00011 1.96678 D1 -1.37152 0.00008 -0.02824 0.00022 -0.02799 -1.39952 D2 1.76843 0.00006 -0.03021 0.00032 -0.02988 1.73855 D3 0.63551 0.00010 -0.02421 0.00030 -0.02392 0.61159 D4 -2.50773 0.00008 -0.02619 0.00039 -0.02580 -2.53353 D5 2.80199 -0.00017 -0.02858 -0.00154 -0.03013 2.77186 D6 -0.34124 -0.00020 -0.03055 -0.00144 -0.03201 -0.37326 D7 2.83961 -0.00002 0.01646 -0.00055 0.01592 2.85553 D8 -1.32071 -0.00005 0.01850 -0.00067 0.01783 -1.30289 D9 0.68204 -0.00003 0.01714 -0.00054 0.01660 0.69864 D10 -0.30034 0.00001 0.01846 -0.00064 0.01782 -0.28252 D11 1.82252 -0.00002 0.02049 -0.00077 0.01972 1.84225 D12 -2.45791 -0.00001 0.01914 -0.00064 0.01850 -2.43941 D13 3.10490 0.00004 0.00154 0.00009 0.00163 3.10652 D14 -0.03433 0.00000 -0.00020 -0.00067 -0.00087 -0.03520 D15 -0.03850 0.00001 -0.00063 0.00019 -0.00044 -0.03894 D16 3.10546 -0.00002 -0.00237 -0.00057 -0.00293 3.10253 D17 -3.13232 -0.00004 -0.00197 -0.00103 -0.00300 -3.13532 D18 -0.00575 -0.00001 -0.00129 -0.00075 -0.00203 -0.00778 D19 0.00702 -0.00000 -0.00031 -0.00031 -0.00062 0.00640 D20 3.13359 0.00002 0.00037 -0.00002 0.00035 3.13394 D21 -3.13792 0.00004 0.00173 0.00117 0.00291 -3.13501 D22 -0.01009 0.00003 0.00156 0.00077 0.00233 -0.00777 D23 0.00593 0.00000 0.00008 0.00045 0.00052 0.00646 D24 3.13376 -0.00001 -0.00010 0.00004 -0.00006 3.13370 D25 -0.01273 -0.00000 0.00031 0.00004 0.00035 -0.01238 D26 3.13207 0.00000 0.00018 0.00011 0.00029 3.13236 D27 -3.13958 -0.00002 -0.00035 -0.00024 -0.00059 -3.14018 D28 0.00522 -0.00002 -0.00049 -0.00017 -0.00066 0.00457 D29 0.00592 0.00000 -0.00008 0.00011 0.00003 0.00595 D30 -3.13530 -0.00001 -0.00030 0.00009 -0.00021 -3.13551 D31 -3.13887 0.00000 0.00005 0.00005 0.00010 -3.13877 D32 0.00310 -0.00001 -0.00017 0.00003 -0.00015 0.00296 D33 0.00669 -0.00000 -0.00014 0.00002 -0.00013 0.00657 D34 -3.13785 -0.00002 -0.00034 -0.00022 -0.00056 -3.13842 D35 -3.13525 0.00001 0.00007 0.00004 0.00010 -3.13515 D36 0.00338 -0.00000 -0.00013 -0.00020 -0.00033 0.00305 D37 -0.00185 -0.00001 -0.00027 -0.00035 -0.00062 -0.00247 D38 3.14011 -0.00002 -0.00048 -0.00037 -0.00085 3.13926 D39 -0.01256 0.00000 0.00014 -0.00031 -0.00016 -0.01272 D40 -3.14062 0.00001 0.00032 0.00010 0.00042 -3.14020 D41 3.13209 0.00001 0.00035 -0.00006 0.00029 3.13237 D42 0.00403 0.00002 0.00052 0.00034 0.00087 0.00490 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.062996 0.001800 NO RMS Displacement 0.012254 0.001200 NO Predicted change in Energy=-3.364949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015147 0.004646 -0.012057 2 6 0 -0.019606 0.032106 1.476546 3 6 0 1.328960 0.057647 2.105894 4 1 0 1.351784 0.353762 3.149341 5 1 0 1.767570 -0.945340 2.019961 6 1 0 1.989073 0.715949 1.534992 7 6 0 -1.209639 0.037780 2.209708 8 6 0 -1.208161 0.021627 3.642761 9 6 0 -2.368455 0.019829 4.361757 10 6 0 -3.607661 0.049388 3.685192 11 6 0 -3.653665 0.073445 2.274306 12 6 0 -2.490767 0.060212 1.563476 13 1 0 -2.550384 0.080443 0.485334 14 1 0 -4.619512 0.098833 1.787199 15 8 0 -4.769826 0.056292 4.316206 16 1 0 -4.671914 0.036774 5.280084 17 1 0 -2.345572 -0.001119 5.445322 18 1 0 -0.273148 -0.002663 4.182485 19 1 0 0.190436 1.028064 -0.370600 20 1 0 0.869123 -0.581918 -0.356789 21 1 0 -0.886817 -0.368768 -0.486798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489261 0.000000 3 C 2.492916 1.488409 0.000000 4 H 3.450060 2.186873 1.084891 0.000000 5 H 2.846498 2.108245 1.098064 1.770887 0.000000 6 H 2.606856 2.122698 1.093179 1.772975 1.744745 7 C 2.537211 1.397762 2.540799 2.746568 3.141067 8 C 3.854149 2.470883 2.966520 2.628135 3.524696 9 C 4.981168 3.720442 4.331424 3.927039 4.849976 10 C 5.176523 4.213379 5.183096 4.997587 5.714507 11 C 4.323468 3.720822 4.985496 5.089085 5.521993 12 C 2.960574 2.472849 3.858049 4.167293 4.399198 13 H 2.614401 2.718396 4.204289 4.732710 4.695959 14 H 4.972551 4.610868 5.957146 6.129991 6.476056 15 O 6.452325 5.534333 6.486962 6.238923 7.000968 16 H 7.069395 6.009235 6.788698 6.397303 7.284224 17 H 5.946093 4.600262 4.965625 4.366682 5.435310 18 H 4.204444 2.718014 2.623475 1.958271 3.119244 19 H 1.098483 2.109028 2.893263 3.767412 3.477996 20 H 1.091866 2.127905 2.585595 3.660793 2.566753 21 H 1.085521 2.183454 3.437084 4.330691 3.696220 6 7 8 9 10 6 H 0.000000 7 C 3.338700 0.000000 8 C 3.891925 1.433145 0.000000 9 C 5.240538 2.444277 1.365006 0.000000 10 C 6.032504 2.815617 2.400036 1.412178 0.000000 11 C 5.727119 2.445140 2.802829 2.451957 1.411840 12 C 4.527667 1.435064 2.443357 2.801244 2.397759 13 H 4.702374 2.184693 3.431380 3.881163 3.370146 14 H 6.642127 3.436492 3.884120 3.420796 2.151432 15 O 7.338461 4.136738 3.624940 2.402079 1.322442 16 H 7.671750 4.627587 3.831272 2.479826 1.917414 17 H 5.881668 3.429439 2.131537 1.084009 2.166444 18 H 3.555737 2.184147 1.079880 2.103083 3.371794 19 H 2.638900 3.098204 4.367615 5.473542 5.642056 20 H 2.552956 3.360385 4.547062 5.754015 6.064467 21 H 3.678993 2.746023 4.160400 5.084756 4.998334 11 12 13 14 15 11 C 0.000000 12 C 1.363007 0.000000 13 H 2.101832 1.079978 0.000000 14 H 1.082025 2.140818 2.444685 0.000000 15 O 2.327115 3.573744 4.427424 2.533826 0.000000 16 H 3.173780 4.309424 5.243322 3.493829 0.969036 17 H 3.431037 3.885045 4.964885 4.308440 2.674922 18 H 3.882633 3.432346 4.342998 4.963726 4.499052 19 H 4.762766 3.444740 3.023691 5.353053 6.893090 20 H 5.273308 3.922831 3.583423 5.931714 7.351322 21 H 3.933789 2.638238 1.978455 4.395763 6.190903 16 17 18 19 20 16 H 0.000000 17 H 2.332511 0.000000 18 H 4.533809 2.426871 0.000000 19 H 7.520329 6.427714 4.691257 0.000000 20 H 7.928444 6.658535 4.716496 1.747241 0.000000 21 H 6.910019 6.119901 4.723646 1.767800 1.773601 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.830707 -1.239144 -0.034481 2 6 0 -2.015210 0.006571 -0.001956 3 6 0 -2.828173 1.252820 0.034352 4 1 0 -2.295647 2.149162 0.334308 5 1 0 -3.249551 1.417760 -0.966138 6 1 0 -3.687887 1.112261 0.694786 7 6 0 -0.617459 0.000965 -0.001210 8 6 0 0.137788 1.218907 -0.012265 9 6 0 1.502776 1.217015 -0.018852 10 6 0 2.198127 -0.011952 0.000463 11 6 0 1.492425 -1.234624 0.019218 12 6 0 0.129483 -1.224328 0.010821 13 1 0 -0.389003 -2.171570 0.026846 14 1 0 2.055626 -2.158353 0.036765 15 8 0 3.518286 -0.089607 0.002253 16 1 0 3.943929 0.780806 -0.013222 17 1 0 2.055321 2.149476 -0.035807 18 1 0 -0.371444 2.171038 -0.028721 19 1 0 -3.165282 -1.457615 0.988747 20 1 0 -3.740018 -1.077368 -0.616850 21 1 0 -2.316628 -2.116113 -0.415278 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4240115 0.7876102 0.6454349 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.6131532477 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.94D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000136 -0.000166 -0.000084 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679214410 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0043 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 -0.000146729 -0.000037992 -0.000220814 2 6 0.000025915 -0.000088262 0.000177793 3 6 -0.000013588 0.000159364 -0.000025865 4 1 0.000006862 0.000008878 -0.000016798 5 1 -0.000036337 -0.000034284 -0.000011931 6 1 0.000021010 -0.000033147 -0.000011226 7 6 0.000108702 -0.000060550 -0.000053000 8 6 -0.000077258 0.000017396 0.000094771 9 6 0.000074656 -0.000000525 -0.000000014 10 6 -0.000054475 0.000011771 -0.000046257 11 6 -0.000015990 0.000023152 0.000014120 12 6 -0.000071567 0.000001222 -0.000010594 13 1 -0.000000848 0.000008505 0.000029364 14 1 -0.000003567 -0.000008742 0.000006962 15 8 0.000032010 0.000008004 -0.000002314 16 1 -0.000002722 -0.000009747 0.000002923 17 1 -0.000015166 -0.000001954 0.000001537 18 1 -0.000011640 -0.000001842 -0.000013429 19 1 0.000089223 0.000079770 0.000076048 20 1 0.000028190 -0.000004622 -0.000021206 21 1 0.000063316 -0.000036394 0.000029930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220814 RMS 0.000059601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144653 RMS 0.000036877 Search for a local minimum. Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 13 DE= -3.39D-06 DEPred=-3.36D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 1.0206D+00 2.4857D-01 Trust test= 1.01D+00 RLast= 8.29D-02 DXMaxT set to 6.07D-01 ITU= 1 1 -1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00425 0.01614 0.01688 0.01942 Eigenvalues --- 0.01999 0.02005 0.02027 0.02099 0.02198 Eigenvalues --- 0.02240 0.02316 0.02404 0.02709 0.06190 Eigenvalues --- 0.06771 0.07013 0.07796 0.13667 0.15809 Eigenvalues --- 0.15939 0.15996 0.16000 0.16001 0.16041 Eigenvalues --- 0.16113 0.16182 0.16203 0.16440 0.21992 Eigenvalues --- 0.23064 0.24196 0.24939 0.25028 0.27943 Eigenvalues --- 0.29395 0.30589 0.31757 0.33446 0.33484 Eigenvalues --- 0.33917 0.34433 0.35165 0.35515 0.35743 Eigenvalues --- 0.35795 0.36171 0.38744 0.39186 0.42491 Eigenvalues --- 0.42786 0.48967 0.51241 0.52405 0.53587 Eigenvalues --- 0.58851 0.61225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.03763745D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.20150 -0.68673 -1.18257 0.88451 -0.50233 RFO-DIIS coefs: 0.66322 -0.37759 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01243558 RMS(Int)= 0.00018246 Iteration 2 RMS(Cart)= 0.00018732 RMS(Int)= 0.00001772 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81430 0.00014 0.00093 0.00032 0.00124 2.81554 R2 2.07583 0.00006 -0.00086 0.00036 -0.00050 2.07533 R3 2.06333 0.00003 -0.00068 0.00017 -0.00051 2.06282 R4 2.05134 -0.00005 0.00047 0.00019 0.00066 2.05199 R5 2.81269 -0.00005 -0.00052 -0.00019 -0.00072 2.81197 R6 2.64139 0.00004 -0.00026 0.00014 -0.00012 2.64127 R7 2.05015 -0.00001 -0.00017 0.00014 -0.00003 2.05012 R8 2.07504 0.00002 -0.00013 0.00010 -0.00003 2.07501 R9 2.06581 -0.00000 0.00016 0.00010 0.00025 2.06606 R10 2.70825 0.00007 -0.00007 -0.00001 -0.00008 2.70817 R11 2.71188 0.00008 -0.00013 0.00016 0.00003 2.71191 R12 2.57949 -0.00004 0.00005 -0.00005 0.00000 2.57949 R13 2.04068 -0.00002 -0.00005 0.00005 -0.00000 2.04067 R14 2.66863 0.00003 -0.00000 0.00002 0.00001 2.66864 R15 2.04848 0.00000 -0.00000 0.00000 -0.00000 2.04848 R16 2.66799 -0.00003 0.00012 -0.00005 0.00007 2.66806 R17 2.49905 -0.00003 0.00002 -0.00003 -0.00001 2.49905 R18 2.57571 0.00001 -0.00008 0.00004 -0.00004 2.57567 R19 2.04473 -0.00000 0.00000 -0.00000 0.00000 2.04473 R20 2.04086 -0.00003 0.00023 -0.00012 0.00011 2.04097 R21 1.83121 0.00000 -0.00000 -0.00000 -0.00000 1.83121 A1 1.88893 -0.00014 0.00160 0.00031 0.00198 1.89091 A2 1.92170 0.00002 0.00179 -0.00064 0.00119 1.92289 A3 2.00876 0.00003 -0.00411 0.00017 -0.00393 2.00483 A4 1.84694 0.00001 0.00215 0.00030 0.00255 1.84948 A5 1.88634 0.00010 -0.00087 0.00027 -0.00057 1.88577 A6 1.90392 -0.00002 -0.00030 -0.00036 -0.00068 1.90323 A7 1.98430 -0.00011 0.00150 -0.00020 0.00130 1.98560 A8 2.14628 0.00005 -0.00273 0.00075 -0.00198 2.14429 A9 2.15261 0.00006 0.00123 -0.00055 0.00068 2.15329 A10 2.01576 0.00002 0.00055 -0.00009 0.00046 2.01622 A11 1.88930 -0.00008 -0.00015 -0.00006 -0.00020 1.88910 A12 1.91413 0.00003 -0.00037 -0.00013 -0.00050 1.91362 A13 1.89249 0.00002 0.00040 -0.00004 0.00038 1.89288 A14 1.90204 -0.00000 0.00008 0.00020 0.00027 1.90232 A15 1.84209 0.00001 -0.00065 0.00015 -0.00050 1.84159 A16 2.12183 0.00004 0.00147 -0.00064 0.00082 2.12265 A17 2.12224 0.00003 -0.00179 0.00083 -0.00096 2.12128 A18 2.03911 -0.00006 0.00033 -0.00019 0.00014 2.03925 A19 2.12450 0.00002 -0.00025 0.00013 -0.00012 2.12438 A20 2.09545 -0.00002 0.00020 -0.00021 -0.00001 2.09544 A21 2.06315 -0.00001 0.00006 0.00008 0.00014 2.06330 A22 2.08694 0.00001 -0.00001 0.00002 0.00001 2.08695 A23 2.10435 0.00001 0.00004 0.00007 0.00011 2.10447 A24 2.09189 -0.00002 -0.00003 -0.00009 -0.00013 2.09176 A25 2.10333 0.00001 0.00015 -0.00005 0.00010 2.10344 A26 2.14441 -0.00002 -0.00004 -0.00003 -0.00007 2.14434 A27 2.03545 0.00001 -0.00012 0.00008 -0.00004 2.03541 A28 2.08656 -0.00000 -0.00014 0.00001 -0.00013 2.08642 A29 2.07072 -0.00001 0.00002 -0.00005 -0.00003 2.07069 A30 2.12590 0.00001 0.00012 0.00004 0.00017 2.12606 A31 2.12583 0.00003 -0.00007 0.00008 0.00001 2.12584 A32 2.09338 -0.00001 -0.00046 0.00011 -0.00035 2.09303 A33 2.06389 -0.00002 0.00055 -0.00019 0.00035 2.06424 A34 1.96678 0.00001 -0.00002 0.00003 0.00001 1.96680 D1 -1.39952 0.00005 -0.03648 -0.00000 -0.03644 -1.43596 D2 1.73855 0.00002 -0.03691 0.00006 -0.03683 1.70172 D3 0.61159 -0.00001 -0.03179 0.00018 -0.03165 0.57994 D4 -2.53353 -0.00004 -0.03222 0.00025 -0.03203 -2.56556 D5 2.77186 0.00001 -0.03390 -0.00069 -0.03456 2.73730 D6 -0.37326 -0.00002 -0.03433 -0.00062 -0.03494 -0.40820 D7 2.85553 -0.00002 0.01108 -0.00012 0.01099 2.86653 D8 -1.30289 -0.00003 0.01192 -0.00028 0.01166 -1.29123 D9 0.69864 -0.00006 0.01089 -0.00022 0.01069 0.70933 D10 -0.28252 0.00001 0.01158 -0.00019 0.01138 -0.27114 D11 1.84225 -0.00000 0.01242 -0.00035 0.01205 1.85429 D12 -2.43941 -0.00003 0.01139 -0.00028 0.01108 -2.42833 D13 3.10652 0.00002 0.00369 -0.00022 0.00349 3.11001 D14 -0.03520 -0.00001 0.00279 -0.00039 0.00241 -0.03279 D15 -0.03894 -0.00002 0.00323 -0.00015 0.00307 -0.03586 D16 3.10253 -0.00004 0.00233 -0.00031 0.00200 3.10452 D17 -3.13532 -0.00002 -0.00134 -0.00002 -0.00135 -3.13667 D18 -0.00778 -0.00002 -0.00049 -0.00016 -0.00063 -0.00841 D19 0.00640 0.00001 -0.00046 0.00014 -0.00032 0.00608 D20 3.13394 0.00000 0.00040 -0.00000 0.00040 3.13434 D21 -3.13501 0.00002 0.00082 -0.00012 0.00071 -3.13430 D22 -0.00777 0.00001 0.00158 0.00012 0.00171 -0.00605 D23 0.00646 -0.00000 -0.00004 -0.00028 -0.00032 0.00614 D24 3.13370 -0.00001 0.00072 -0.00003 0.00069 3.13439 D25 -0.01238 -0.00001 0.00059 -0.00004 0.00055 -0.01183 D26 3.13236 -0.00000 0.00052 -0.00008 0.00044 3.13281 D27 -3.14018 -0.00001 -0.00025 0.00010 -0.00015 -3.14032 D28 0.00457 -0.00000 -0.00032 0.00006 -0.00026 0.00431 D29 0.00595 0.00000 -0.00024 0.00007 -0.00017 0.00578 D30 -3.13551 -0.00000 -0.00009 -0.00012 -0.00021 -3.13572 D31 -3.13877 -0.00000 -0.00016 0.00010 -0.00006 -3.13883 D32 0.00296 -0.00000 -0.00002 -0.00008 -0.00010 0.00286 D33 0.00657 0.00000 -0.00025 -0.00020 -0.00045 0.00611 D34 -3.13842 -0.00000 -0.00041 0.00000 -0.00041 -3.13883 D35 -3.13515 0.00001 -0.00038 -0.00003 -0.00041 -3.13556 D36 0.00305 0.00000 -0.00055 0.00018 -0.00037 0.00268 D37 -0.00247 -0.00001 -0.00019 -0.00005 -0.00023 -0.00270 D38 3.13926 -0.00001 -0.00005 -0.00023 -0.00027 3.13898 D39 -0.01272 -0.00000 0.00038 0.00031 0.00069 -0.01203 D40 -3.14020 0.00001 -0.00036 0.00007 -0.00029 -3.14049 D41 3.13237 0.00000 0.00055 0.00010 0.00065 3.13302 D42 0.00490 0.00001 -0.00020 -0.00014 -0.00034 0.00456 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.071954 0.001800 NO RMS Displacement 0.012434 0.001200 NO Predicted change in Energy=-6.801119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013825 0.005882 -0.011396 2 6 0 -0.018054 0.030192 1.477984 3 6 0 1.330590 0.052255 2.106398 4 1 0 1.353844 0.335700 3.153334 5 1 0 1.772307 -0.948131 2.007254 6 1 0 1.987970 0.719425 1.542420 7 6 0 -1.208078 0.036567 2.211037 8 6 0 -1.207869 0.021563 3.644061 9 6 0 -2.368877 0.022034 4.361909 10 6 0 -3.607391 0.052178 3.684092 11 6 0 -3.652136 0.074699 2.273105 12 6 0 -2.488543 0.059939 1.563486 13 1 0 -2.546682 0.078725 0.485178 14 1 0 -4.617551 0.100200 1.785148 15 8 0 -4.770119 0.061004 4.314035 16 1 0 -4.673123 0.042222 5.278021 17 1 0 -2.347215 0.002339 5.445522 18 1 0 -0.273343 -0.002987 4.184611 19 1 0 0.152360 1.034294 -0.370923 20 1 0 0.883616 -0.553909 -0.360228 21 1 0 -0.878564 -0.397207 -0.480727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489919 0.000000 3 C 2.494207 1.488029 0.000000 4 H 3.452527 2.186832 1.084876 0.000000 5 H 2.842067 2.107755 1.098050 1.771110 0.000000 6 H 2.611653 2.122104 1.093313 1.773247 1.744513 7 C 2.536375 1.397700 2.540872 2.746060 3.145449 8 C 3.854238 2.471361 2.968018 2.627141 3.535660 9 C 4.980293 3.720679 4.332932 3.926536 4.861586 10 C 5.174165 4.213163 5.183897 4.997594 5.723072 11 C 4.320064 3.720316 4.985565 5.089475 5.526430 12 C 2.957198 2.472147 3.857537 4.167445 4.400906 13 H 2.609231 2.716980 4.202653 4.732778 4.693060 14 H 4.968512 4.610274 5.957003 6.130656 6.479090 15 O 6.449691 5.534100 6.487866 6.239039 7.010202 16 H 7.067300 6.009167 6.789983 6.397245 7.295359 17 H 5.945795 4.600775 4.967746 4.366130 5.449361 18 H 4.205831 2.718842 2.625762 1.956010 3.133506 19 H 1.098218 2.110857 2.913717 3.788401 3.494276 20 H 1.091598 2.129134 2.579044 3.654810 2.559327 21 H 1.085868 2.181673 3.431558 4.327493 3.677048 6 7 8 9 10 6 H 0.000000 7 C 3.335875 0.000000 8 C 3.888096 1.433102 0.000000 9 C 5.236218 2.444159 1.365007 0.000000 10 C 6.028271 2.815464 2.400051 1.412184 0.000000 11 C 5.723667 2.445143 2.802995 2.452066 1.411876 12 C 4.524879 1.435082 2.443438 2.801237 2.397677 13 H 4.700140 2.184543 3.431359 3.881220 3.370291 14 H 6.638920 3.436559 3.884285 3.420868 2.151445 15 O 7.333972 4.136585 3.624920 2.402036 1.322438 16 H 7.667038 4.627413 3.831218 2.479762 1.917418 17 H 5.877265 3.429387 2.131605 1.084009 2.166371 18 H 3.551983 2.184099 1.079878 2.103170 3.371860 19 H 2.670110 3.084278 4.358434 5.457197 5.616354 20 H 2.541859 3.366787 4.554099 5.762725 6.073963 21 H 3.681984 2.746331 4.159049 5.084085 4.999417 11 12 13 14 15 11 C 0.000000 12 C 1.362984 0.000000 13 H 2.102077 1.080037 0.000000 14 H 1.082025 2.140894 2.445175 0.000000 15 O 2.327117 3.573670 4.427656 2.533788 0.000000 16 H 3.173797 4.309347 5.243513 3.493796 0.969035 17 H 3.431077 3.885035 4.964941 4.308404 2.674728 18 H 3.882799 3.432400 4.342873 4.963891 4.499094 19 H 4.731373 3.415505 2.988452 5.317257 6.864906 20 H 5.282295 3.930515 3.589134 5.940820 7.361494 21 H 3.936875 2.641935 1.985473 4.400185 6.192246 16 17 18 19 20 16 H 0.000000 17 H 2.332272 0.000000 18 H 4.533834 2.427112 0.000000 19 H 7.495336 6.414347 4.691488 0.000000 20 H 7.938676 6.667415 4.722037 1.748497 0.000000 21 H 6.910496 6.118579 4.720919 1.767500 1.773233 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.828348 -1.240694 -0.031664 2 6 0 -2.015384 0.007536 -0.002160 3 6 0 -2.829403 1.252689 0.032428 4 1 0 -2.295528 2.152310 0.319860 5 1 0 -3.261465 1.408601 -0.964933 6 1 0 -3.682371 1.115654 0.702503 7 6 0 -0.617693 0.002419 -0.002138 8 6 0 0.138103 1.219981 -0.011911 9 6 0 1.503095 1.217297 -0.017628 10 6 0 2.197732 -0.012097 0.000645 11 6 0 1.491429 -1.234487 0.017675 12 6 0 0.128517 -1.223348 0.009154 13 1 0 -0.390908 -2.170169 0.023563 14 1 0 2.054216 -2.158489 0.034070 15 8 0 3.517847 -0.090422 0.002948 16 1 0 3.943948 0.779782 -0.011579 17 1 0 2.056303 2.149388 -0.033203 18 1 0 -0.370693 2.172359 -0.027396 19 1 0 -3.131065 -1.480332 0.996451 20 1 0 -3.753796 -1.074192 -0.586109 21 1 0 -2.319706 -2.107305 -0.443222 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4225468 0.7878886 0.6455620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.6292118347 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.90D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000170 -0.000159 -0.000079 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679208083 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0043 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 -0.000119065 -0.000560055 -0.000059406 2 6 0.000056040 -0.000093017 0.000081640 3 6 -0.000084167 0.000239826 0.000045042 4 1 0.000040997 0.000010907 -0.000041785 5 1 -0.000035869 -0.000033107 -0.000048013 6 1 0.000029528 -0.000012161 -0.000044945 7 6 0.000042171 -0.000020130 -0.000024382 8 6 -0.000034783 -0.000001043 0.000048366 9 6 0.000024329 -0.000003716 -0.000001256 10 6 -0.000027229 0.000017710 -0.000007863 11 6 -0.000005640 0.000051542 0.000005753 12 6 -0.000071531 -0.000041557 0.000008761 13 1 -0.000021622 0.000030845 0.000044603 14 1 -0.000001441 -0.000003862 0.000001383 15 8 0.000017064 -0.000002641 -0.000007071 16 1 -0.000001011 -0.000008219 0.000002511 17 1 -0.000003388 -0.000000022 0.000000854 18 1 -0.000026035 -0.000003720 0.000000893 19 1 0.000121854 0.000238763 0.000086944 20 1 0.000003026 0.000087458 -0.000045548 21 1 0.000096773 0.000106198 -0.000046481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560055 RMS 0.000094443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313577 RMS 0.000071182 Search for a local minimum. Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 13 14 DE= 6.33D-06 DEPred=-6.80D-06 R=-9.30D-01 Trust test=-9.30D-01 RLast= 8.93D-02 DXMaxT set to 3.03D-01 ITU= -1 1 1 -1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00278 0.01592 0.01696 0.01970 Eigenvalues --- 0.01997 0.02008 0.02030 0.02101 0.02197 Eigenvalues --- 0.02241 0.02316 0.02405 0.02703 0.05743 Eigenvalues --- 0.06656 0.06926 0.07761 0.13484 0.15547 Eigenvalues --- 0.15900 0.15996 0.16000 0.16001 0.16036 Eigenvalues --- 0.16074 0.16174 0.16196 0.16358 0.21987 Eigenvalues --- 0.23027 0.24173 0.24911 0.25017 0.27817 Eigenvalues --- 0.29140 0.30231 0.31690 0.33400 0.33475 Eigenvalues --- 0.33897 0.34258 0.34973 0.35515 0.35743 Eigenvalues --- 0.35779 0.36171 0.38692 0.39198 0.42477 Eigenvalues --- 0.42785 0.48935 0.51202 0.52409 0.53588 Eigenvalues --- 0.60429 0.61217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.54802430D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.01622 0.98378 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02017770 RMS(Int)= 0.00044915 Iteration 2 RMS(Cart)= 0.00046200 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81554 0.00007 -0.00122 -0.00012 -0.00134 2.81420 R2 2.07533 0.00021 0.00049 0.00013 0.00062 2.07596 R3 2.06282 -0.00003 0.00050 0.00042 0.00091 2.06374 R4 2.05199 -0.00010 -0.00065 -0.00065 -0.00129 2.05070 R5 2.81197 -0.00008 0.00071 0.00037 0.00108 2.81305 R6 2.64127 0.00013 0.00012 -0.00008 0.00004 2.64131 R7 2.05012 -0.00004 0.00003 0.00006 0.00009 2.05021 R8 2.07501 0.00002 0.00003 0.00018 0.00021 2.07522 R9 2.06606 0.00003 -0.00025 -0.00043 -0.00068 2.06539 R10 2.70817 0.00006 0.00008 0.00027 0.00035 2.70852 R11 2.71191 0.00008 -0.00003 0.00018 0.00014 2.71206 R12 2.57949 -0.00001 -0.00000 -0.00017 -0.00018 2.57931 R13 2.04067 -0.00002 0.00000 -0.00001 -0.00001 2.04067 R14 2.66864 -0.00001 -0.00001 0.00016 0.00015 2.66879 R15 2.04848 0.00000 0.00000 0.00001 0.00001 2.04849 R16 2.66806 -0.00002 -0.00007 -0.00017 -0.00023 2.66783 R17 2.49905 -0.00002 0.00001 -0.00005 -0.00005 2.49900 R18 2.57567 0.00001 0.00004 0.00006 0.00010 2.57577 R19 2.04473 0.00000 -0.00000 -0.00000 -0.00000 2.04473 R20 2.04097 -0.00004 -0.00011 -0.00010 -0.00021 2.04076 R21 1.83121 0.00000 0.00000 0.00000 0.00000 1.83121 A1 1.89091 -0.00031 -0.00194 -0.00195 -0.00389 1.88702 A2 1.92289 0.00009 -0.00117 -0.00104 -0.00222 1.92067 A3 2.00483 0.00021 0.00387 0.00202 0.00589 2.01072 A4 1.84948 -0.00001 -0.00251 -0.00144 -0.00396 1.84552 A5 1.88577 0.00005 0.00056 0.00198 0.00254 1.88831 A6 1.90323 -0.00004 0.00067 0.00020 0.00087 1.90410 A7 1.98560 -0.00027 -0.00128 -0.00062 -0.00190 1.98370 A8 2.14429 0.00021 0.00195 0.00084 0.00279 2.14709 A9 2.15329 0.00005 -0.00067 -0.00022 -0.00089 2.15240 A10 2.01622 0.00009 -0.00046 -0.00064 -0.00109 2.01513 A11 1.88910 -0.00011 0.00020 -0.00081 -0.00062 1.88848 A12 1.91362 -0.00001 0.00050 0.00139 0.00188 1.91551 A13 1.89288 0.00003 -0.00038 -0.00062 -0.00100 1.89188 A14 1.90232 -0.00001 -0.00027 0.00025 -0.00002 1.90229 A15 1.84159 0.00001 0.00049 0.00051 0.00099 1.84259 A16 2.12265 -0.00003 -0.00081 -0.00018 -0.00099 2.12166 A17 2.12128 0.00011 0.00094 0.00040 0.00134 2.12263 A18 2.03925 -0.00009 -0.00013 -0.00022 -0.00035 2.03890 A19 2.12438 0.00004 0.00012 0.00010 0.00022 2.12460 A20 2.09544 -0.00001 0.00001 -0.00020 -0.00019 2.09525 A21 2.06330 -0.00003 -0.00014 0.00009 -0.00005 2.06325 A22 2.08695 0.00001 -0.00001 0.00000 -0.00001 2.08694 A23 2.10447 -0.00000 -0.00011 0.00012 0.00001 2.10448 A24 2.09176 -0.00001 0.00012 -0.00012 0.00000 2.09176 A25 2.10344 -0.00001 -0.00010 0.00001 -0.00009 2.10335 A26 2.14434 -0.00000 0.00007 -0.00013 -0.00006 2.14427 A27 2.03541 0.00001 0.00004 0.00012 0.00015 2.03556 A28 2.08642 0.00001 0.00013 -0.00000 0.00013 2.08656 A29 2.07069 -0.00001 0.00003 -0.00001 0.00002 2.07071 A30 2.12606 -0.00000 -0.00016 0.00001 -0.00015 2.12591 A31 2.12584 0.00003 -0.00001 0.00010 0.00009 2.12593 A32 2.09303 0.00001 0.00034 0.00004 0.00038 2.09342 A33 2.06424 -0.00004 -0.00035 -0.00014 -0.00048 2.06375 A34 1.96680 0.00000 -0.00001 0.00004 0.00003 1.96683 D1 -1.43596 0.00009 0.03585 0.02167 0.05751 -1.37845 D2 1.70172 0.00004 0.03623 0.02154 0.05776 1.75948 D3 0.57994 -0.00005 0.03114 0.01828 0.04942 0.62936 D4 -2.56556 -0.00011 0.03151 0.01815 0.04966 -2.51590 D5 2.73730 0.00012 0.03400 0.01921 0.05321 2.79052 D6 -0.40820 0.00006 0.03438 0.01908 0.05346 -0.35474 D7 2.86653 -0.00004 -0.01082 -0.01438 -0.02519 2.84133 D8 -1.29123 -0.00002 -0.01147 -0.01624 -0.02771 -1.31894 D9 0.70933 -0.00008 -0.01052 -0.01535 -0.02587 0.68346 D10 -0.27114 0.00002 -0.01120 -0.01425 -0.02545 -0.29659 D11 1.85429 0.00004 -0.01185 -0.01611 -0.02796 1.82633 D12 -2.42833 -0.00002 -0.01090 -0.01523 -0.02613 -2.45446 D13 3.11001 0.00000 -0.00343 0.00023 -0.00320 3.10681 D14 -0.03279 -0.00002 -0.00237 -0.00043 -0.00280 -0.03559 D15 -0.03586 -0.00006 -0.00302 0.00009 -0.00293 -0.03880 D16 3.10452 -0.00009 -0.00196 -0.00057 -0.00253 3.10199 D17 -3.13667 -0.00002 0.00132 -0.00028 0.00105 -3.13562 D18 -0.00841 -0.00002 0.00062 -0.00072 -0.00010 -0.00850 D19 0.00608 0.00000 0.00031 0.00035 0.00066 0.00674 D20 3.13434 0.00000 -0.00039 -0.00009 -0.00048 3.13386 D21 -3.13430 0.00003 -0.00070 0.00063 -0.00006 -3.13437 D22 -0.00605 0.00000 -0.00169 0.00046 -0.00122 -0.00728 D23 0.00614 0.00001 0.00031 0.00001 0.00032 0.00646 D24 3.13439 -0.00002 -0.00068 -0.00016 -0.00084 3.13355 D25 -0.01183 -0.00001 -0.00054 -0.00044 -0.00098 -0.01281 D26 3.13281 -0.00001 -0.00044 -0.00028 -0.00071 3.13209 D27 -3.14032 -0.00001 0.00015 -0.00001 0.00014 -3.14018 D28 0.00431 -0.00000 0.00025 0.00016 0.00041 0.00472 D29 0.00578 0.00000 0.00017 0.00018 0.00035 0.00613 D30 -3.13572 -0.00000 0.00021 0.00029 0.00050 -3.13522 D31 -3.13883 -0.00000 0.00006 0.00002 0.00008 -3.13875 D32 0.00286 -0.00001 0.00010 0.00013 0.00023 0.00309 D33 0.00611 0.00001 0.00045 0.00017 0.00061 0.00673 D34 -3.13883 0.00000 0.00040 -0.00011 0.00029 -3.13853 D35 -3.13556 0.00001 0.00041 0.00006 0.00047 -3.13509 D36 0.00268 0.00001 0.00036 -0.00021 0.00015 0.00283 D37 -0.00270 -0.00000 0.00023 -0.00045 -0.00022 -0.00292 D38 3.13898 -0.00001 0.00027 -0.00034 -0.00007 3.13891 D39 -0.01203 -0.00002 -0.00068 -0.00026 -0.00094 -0.01297 D40 -3.14049 0.00001 0.00029 -0.00009 0.00020 -3.14029 D41 3.13302 -0.00001 -0.00064 0.00003 -0.00061 3.13241 D42 0.00456 0.00002 0.00033 0.00020 0.00053 0.00509 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.111605 0.001800 NO RMS Displacement 0.020187 0.001200 NO Predicted change in Energy=-7.907978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015401 0.006194 -0.012784 2 6 0 -0.020361 0.033318 1.475751 3 6 0 1.328314 0.060370 2.105257 4 1 0 1.351596 0.369661 3.144898 5 1 0 1.760642 -0.946554 2.033465 6 1 0 1.993001 0.706998 1.526797 7 6 0 -1.210251 0.037578 2.209074 8 6 0 -1.208292 0.021493 3.642267 9 6 0 -2.368202 0.018658 4.361706 10 6 0 -3.607793 0.047575 3.685637 11 6 0 -3.654439 0.071834 2.274864 12 6 0 -2.491827 0.059238 1.563497 13 1 0 -2.552076 0.079528 0.485445 14 1 0 -4.620524 0.096603 1.788202 15 8 0 -4.769581 0.053782 4.317293 16 1 0 -4.671165 0.033847 5.281112 17 1 0 -2.344977 -0.002469 5.445263 18 1 0 -0.272986 -0.002310 4.181494 19 1 0 0.211419 1.026922 -0.368452 20 1 0 0.860355 -0.594527 -0.356048 21 1 0 -0.891286 -0.350750 -0.490418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489211 0.000000 3 C 2.492543 1.488601 0.000000 4 H 3.447968 2.186652 1.084923 0.000000 5 H 2.853196 2.107881 1.098160 1.770600 0.000000 6 H 2.602371 2.123694 1.092955 1.772977 1.744974 7 C 2.537688 1.397719 2.540789 2.747563 3.134574 8 C 3.854485 2.470853 2.966190 2.630898 3.512823 9 C 4.981754 3.720391 4.330997 3.929468 4.837322 10 C 5.177603 4.213487 5.182946 4.999168 5.704214 11 C 4.324970 3.721101 4.985652 5.089798 5.515295 12 C 2.962038 2.473159 3.858366 4.167624 4.394995 13 H 2.616400 2.718901 4.204947 4.732390 4.695609 14 H 4.974286 4.611196 5.957391 6.130367 6.470518 15 O 6.453517 5.534426 6.486715 6.240440 6.990018 16 H 7.070361 6.009222 6.788263 6.399205 7.271625 17 H 5.946573 4.600234 4.965144 4.369761 5.421048 18 H 4.204189 2.717745 2.622757 1.962692 3.105039 19 H 1.098549 2.107618 2.881130 3.751750 3.473313 20 H 1.092082 2.127284 2.589575 3.664369 2.577637 21 H 1.085185 2.184454 3.439938 4.331863 3.709136 6 7 8 9 10 6 H 0.000000 7 C 3.342820 0.000000 8 C 3.897872 1.433285 0.000000 9 C 5.246962 2.444388 1.364914 0.000000 10 C 6.038570 2.815768 2.400035 1.412265 0.000000 11 C 5.732069 2.445314 2.802849 2.451967 1.411753 12 C 4.531514 1.435158 2.443394 2.801233 2.397707 13 H 4.704875 2.184754 3.431421 3.881097 3.369984 14 H 6.646776 3.436653 3.884138 3.420812 2.151346 15 O 7.344799 4.136869 3.624842 2.402047 1.322413 16 H 7.678484 4.627673 3.831116 2.479753 1.917417 17 H 5.888614 3.429596 2.131530 1.084012 2.166447 18 H 3.561633 2.184147 1.079875 2.103056 3.371840 19 H 2.620755 3.105412 4.371766 5.481371 5.655187 20 H 2.553813 3.356608 4.543711 5.749502 6.059032 21 H 3.675201 2.745869 4.161508 5.085357 4.997751 11 12 13 14 15 11 C 0.000000 12 C 1.363036 0.000000 13 H 2.101733 1.079924 0.000000 14 H 1.082023 2.140850 2.444575 0.000000 15 O 2.327098 3.573735 4.427307 2.533841 0.000000 16 H 3.173753 4.309388 5.243191 3.493841 0.969036 17 H 3.430983 3.885033 4.964817 4.308367 2.674731 18 H 3.882649 3.432340 4.343009 4.963741 4.498995 19 H 4.779557 3.460690 3.043616 5.372553 6.907500 20 H 5.267741 3.917804 3.578707 5.925833 7.345515 21 H 3.931968 2.635980 1.973745 4.393114 6.190226 16 17 18 19 20 16 H 0.000000 17 H 2.332255 0.000000 18 H 4.533701 2.426986 0.000000 19 H 7.532821 6.433824 4.689987 0.000000 20 H 7.922761 6.654314 4.714284 1.746531 0.000000 21 H 6.909845 6.121016 4.725513 1.768846 1.773620 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.831744 -1.238783 -0.034293 2 6 0 -2.015142 0.006151 -0.001924 3 6 0 -2.827826 1.252795 0.034919 4 1 0 -2.297655 2.146032 0.348135 5 1 0 -3.235655 1.426235 -0.969845 6 1 0 -3.695955 1.108728 0.683107 7 6 0 -0.617435 0.000419 -0.001588 8 6 0 0.137789 1.218543 -0.012420 9 6 0 1.502686 1.216896 -0.019063 10 6 0 2.198305 -0.012015 0.000497 11 6 0 1.492892 -1.234751 0.019336 12 6 0 0.129920 -1.224730 0.010595 13 1 0 -0.388229 -2.172096 0.026606 14 1 0 2.056285 -2.158358 0.036961 15 8 0 3.518460 -0.089249 0.002565 16 1 0 3.943869 0.781272 -0.013299 17 1 0 2.055179 2.149390 -0.036098 18 1 0 -0.371704 2.170525 -0.029056 19 1 0 -3.183196 -1.443441 0.986200 20 1 0 -3.732202 -1.080400 -0.631566 21 1 0 -2.315083 -2.121051 -0.398011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4245022 0.7874690 0.6453581 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.5998477917 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.95D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000236 0.000276 0.000123 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679216288 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0043 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 0.000041046 0.000120425 0.000001778 2 6 -0.000007175 0.000015011 0.000013079 3 6 -0.000000365 0.000000675 -0.000031349 4 1 -0.000017108 0.000007968 0.000029676 5 1 -0.000003512 -0.000024171 0.000020205 6 1 -0.000003439 -0.000011897 -0.000002189 7 6 -0.000002696 -0.000003616 -0.000002343 8 6 -0.000003969 -0.000018821 0.000000387 9 6 0.000016525 0.000000652 -0.000000331 10 6 -0.000017277 0.000011186 -0.000009015 11 6 -0.000007609 -0.000009586 0.000008242 12 6 -0.000006350 -0.000007771 0.000004226 13 1 -0.000008947 0.000005678 0.000016497 14 1 -0.000000640 0.000000964 0.000000172 15 8 0.000006721 0.000001130 -0.000000107 16 1 -0.000000585 -0.000002609 0.000000155 17 1 -0.000003586 0.000001570 0.000000660 18 1 0.000022269 0.000004512 -0.000005449 19 1 -0.000002750 -0.000001082 -0.000022780 20 1 0.000026113 -0.000039734 -0.000006107 21 1 -0.000026668 -0.000050482 -0.000015407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120425 RMS 0.000021402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108882 RMS 0.000024765 Search for a local minimum. Step number 15 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 13 14 15 DE= -8.21D-06 DEPred=-7.91D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.1029D-01 4.4065D-01 Trust test= 1.04D+00 RLast= 1.47D-01 DXMaxT set to 4.41D-01 ITU= 1 -1 1 1 -1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00239 0.01602 0.01697 0.01960 Eigenvalues --- 0.02002 0.02009 0.02028 0.02102 0.02200 Eigenvalues --- 0.02241 0.02316 0.02415 0.02701 0.05734 Eigenvalues --- 0.06649 0.07078 0.07759 0.13777 0.15585 Eigenvalues --- 0.15901 0.15996 0.16000 0.16001 0.16040 Eigenvalues --- 0.16092 0.16178 0.16221 0.16366 0.21996 Eigenvalues --- 0.23053 0.24178 0.24923 0.25022 0.27947 Eigenvalues --- 0.29300 0.30855 0.31724 0.33420 0.33483 Eigenvalues --- 0.33962 0.34319 0.35074 0.35515 0.35744 Eigenvalues --- 0.35785 0.36179 0.38900 0.39172 0.42482 Eigenvalues --- 0.42802 0.48937 0.51332 0.52480 0.53591 Eigenvalues --- 0.61209 0.62048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.06413592D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64920 0.43335 -1.39564 0.22060 0.09248 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00201109 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81420 0.00004 0.00005 0.00015 0.00020 2.81440 R2 2.07596 0.00001 -0.00010 0.00005 -0.00005 2.07591 R3 2.06374 0.00004 -0.00015 0.00017 0.00002 2.06375 R4 2.05070 0.00005 -0.00008 0.00030 0.00021 2.05091 R5 2.81305 -0.00002 -0.00005 0.00000 -0.00004 2.81300 R6 2.64131 0.00001 -0.00001 -0.00002 -0.00002 2.64128 R7 2.05021 0.00003 0.00002 0.00008 0.00010 2.05030 R8 2.07522 0.00002 0.00012 0.00002 0.00014 2.07536 R9 2.06539 -0.00001 -0.00015 0.00002 -0.00013 2.06526 R10 2.70852 -0.00001 0.00001 -0.00002 -0.00001 2.70850 R11 2.71206 0.00001 0.00000 -0.00006 -0.00005 2.71200 R12 2.57931 -0.00001 -0.00004 0.00002 -0.00002 2.57929 R13 2.04067 0.00002 0.00000 0.00003 0.00004 2.04070 R14 2.66879 0.00001 0.00003 0.00001 0.00004 2.66883 R15 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R16 2.66783 -0.00001 -0.00003 0.00003 -0.00000 2.66782 R17 2.49900 -0.00001 0.00000 -0.00001 -0.00000 2.49899 R18 2.57577 0.00001 0.00000 0.00001 0.00002 2.57578 R19 2.04473 0.00000 -0.00000 0.00000 0.00000 2.04473 R20 2.04076 -0.00002 0.00000 0.00002 0.00002 2.04078 R21 1.83121 0.00000 -0.00000 0.00000 -0.00000 1.83121 A1 1.88702 0.00005 -0.00018 0.00057 0.00039 1.88741 A2 1.92067 -0.00002 -0.00002 0.00007 0.00006 1.92072 A3 2.01072 -0.00001 -0.00028 -0.00027 -0.00055 2.01017 A4 1.84552 0.00000 0.00036 0.00002 0.00039 1.84591 A5 1.88831 0.00000 0.00011 -0.00015 -0.00004 1.88828 A6 1.90410 -0.00001 0.00005 -0.00022 -0.00017 1.90394 A7 1.98370 0.00000 0.00014 0.00017 0.00031 1.98401 A8 2.14709 0.00011 -0.00018 0.00011 -0.00007 2.14702 A9 2.15240 -0.00011 0.00004 -0.00028 -0.00024 2.15215 A10 2.01513 -0.00003 -0.00009 -0.00010 -0.00019 2.01494 A11 1.88848 0.00000 -0.00053 0.00018 -0.00035 1.88813 A12 1.91551 0.00001 0.00058 -0.00015 0.00043 1.91594 A13 1.89188 -0.00000 -0.00029 -0.00002 -0.00031 1.89157 A14 1.90229 0.00001 0.00025 0.00000 0.00025 1.90254 A15 1.84259 0.00001 0.00008 0.00011 0.00019 1.84278 A16 2.12166 -0.00009 0.00004 -0.00012 -0.00009 2.12158 A17 2.12263 0.00010 -0.00001 0.00005 0.00004 2.12267 A18 2.03890 -0.00000 -0.00002 0.00007 0.00005 2.03894 A19 2.12460 0.00001 0.00001 -0.00002 -0.00001 2.12459 A20 2.09525 -0.00002 -0.00006 -0.00002 -0.00008 2.09517 A21 2.06325 0.00001 0.00004 0.00005 0.00010 2.06335 A22 2.08694 -0.00000 -0.00000 -0.00002 -0.00002 2.08693 A23 2.10448 0.00000 0.00006 -0.00000 0.00006 2.10453 A24 2.09176 -0.00000 -0.00006 0.00002 -0.00004 2.09172 A25 2.10335 -0.00000 0.00000 0.00000 0.00001 2.10335 A26 2.14427 -0.00000 -0.00003 0.00001 -0.00002 2.14425 A27 2.03556 0.00000 0.00003 -0.00001 0.00001 2.03558 A28 2.08656 0.00000 -0.00001 0.00001 -0.00000 2.08655 A29 2.07071 -0.00000 -0.00001 0.00002 0.00001 2.07072 A30 2.12591 0.00000 0.00002 -0.00003 -0.00001 2.12591 A31 2.12593 -0.00000 0.00002 -0.00004 -0.00002 2.12590 A32 2.09342 0.00001 -0.00002 0.00000 -0.00002 2.09340 A33 2.06375 -0.00001 0.00001 0.00003 0.00004 2.06379 A34 1.96683 0.00000 0.00001 -0.00001 -0.00000 1.96683 D1 -1.37845 -0.00001 -0.00452 -0.00041 -0.00492 -1.38337 D2 1.75948 0.00000 -0.00425 0.00000 -0.00425 1.75524 D3 0.62936 0.00001 -0.00418 -0.00003 -0.00421 0.62515 D4 -2.51590 0.00002 -0.00392 0.00039 -0.00353 -2.51943 D5 2.79052 -0.00004 -0.00434 -0.00046 -0.00480 2.78571 D6 -0.35474 -0.00003 -0.00407 -0.00005 -0.00412 -0.35886 D7 2.84133 0.00000 -0.00330 -0.00007 -0.00336 2.83797 D8 -1.31894 -0.00002 -0.00414 -0.00002 -0.00416 -1.32309 D9 0.68346 -0.00000 -0.00403 0.00013 -0.00390 0.67956 D10 -0.29659 -0.00001 -0.00356 -0.00048 -0.00404 -0.30063 D11 1.82633 -0.00003 -0.00440 -0.00044 -0.00484 1.82149 D12 -2.45446 -0.00001 -0.00429 -0.00029 -0.00458 -2.45904 D13 3.10681 -0.00001 0.00145 -0.00097 0.00048 3.10729 D14 -0.03559 -0.00001 0.00106 -0.00043 0.00063 -0.03496 D15 -0.03880 0.00000 0.00174 -0.00051 0.00123 -0.03757 D16 3.10199 0.00001 0.00135 0.00003 0.00138 3.10337 D17 -3.13562 -0.00000 -0.00022 -0.00001 -0.00023 -3.13585 D18 -0.00850 0.00000 -0.00030 0.00053 0.00023 -0.00827 D19 0.00674 -0.00000 0.00015 -0.00052 -0.00038 0.00636 D20 3.13386 0.00000 0.00007 0.00002 0.00009 3.13395 D21 -3.13437 -0.00000 0.00005 -0.00002 0.00004 -3.13433 D22 -0.00728 -0.00000 0.00067 -0.00062 0.00005 -0.00723 D23 0.00646 0.00000 -0.00032 0.00050 0.00018 0.00664 D24 3.13355 -0.00000 0.00030 -0.00011 0.00019 3.13374 D25 -0.01281 0.00000 0.00001 0.00022 0.00023 -0.01258 D26 3.13209 0.00000 0.00002 0.00030 0.00032 3.13242 D27 -3.14018 -0.00000 0.00009 -0.00032 -0.00023 -3.14041 D28 0.00472 -0.00000 0.00010 -0.00023 -0.00013 0.00459 D29 0.00613 0.00000 -0.00002 0.00014 0.00012 0.00625 D30 -3.13522 -0.00000 0.00010 -0.00019 -0.00009 -3.13531 D31 -3.13875 0.00000 -0.00003 0.00006 0.00003 -3.13872 D32 0.00309 -0.00000 0.00009 -0.00027 -0.00018 0.00291 D33 0.00673 -0.00000 -0.00015 -0.00016 -0.00031 0.00642 D34 -3.13853 -0.00000 -0.00014 -0.00001 -0.00016 -3.13869 D35 -3.13509 -0.00000 -0.00026 0.00014 -0.00012 -3.13521 D36 0.00283 0.00000 -0.00026 0.00029 0.00004 0.00287 D37 -0.00292 -0.00000 -0.00024 0.00013 -0.00012 -0.00303 D38 3.13891 -0.00000 -0.00013 -0.00019 -0.00031 3.13859 D39 -0.01297 0.00000 0.00032 -0.00017 0.00015 -0.01282 D40 -3.14029 0.00000 -0.00029 0.00043 0.00014 -3.14015 D41 3.13241 -0.00000 0.00031 -0.00032 -0.00001 3.13241 D42 0.00509 0.00000 -0.00029 0.00028 -0.00002 0.00507 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008169 0.001800 NO RMS Displacement 0.002011 0.001200 NO Predicted change in Energy=-9.221596D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015432 0.007402 -0.013019 2 6 0 -0.020270 0.033820 1.475637 3 6 0 1.328224 0.059539 2.105531 4 1 0 1.351620 0.371467 3.144435 5 1 0 1.757752 -0.948890 2.037004 6 1 0 1.994978 0.702675 1.525684 7 6 0 -1.210169 0.037829 2.208924 8 6 0 -1.208118 0.021648 3.642109 9 6 0 -2.367981 0.018838 4.361605 10 6 0 -3.607618 0.047595 3.685570 11 6 0 -3.654331 0.071522 2.274795 12 6 0 -2.491737 0.059128 1.563380 13 1 0 -2.551991 0.079291 0.485317 14 1 0 -4.620439 0.096027 1.788162 15 8 0 -4.769367 0.053720 4.317292 16 1 0 -4.670892 0.033742 5.281104 17 1 0 -2.344757 -0.002059 5.445168 18 1 0 -0.272710 -0.001812 4.181212 19 1 0 0.207142 1.028908 -0.368727 20 1 0 0.862406 -0.590262 -0.356667 21 1 0 -0.890206 -0.353140 -0.490196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489318 0.000000 3 C 2.492869 1.488578 0.000000 4 H 3.447819 2.186543 1.084974 0.000000 5 H 2.855305 2.107656 1.098234 1.770506 0.000000 6 H 2.601847 2.123933 1.092889 1.773122 1.745104 7 C 2.537726 1.397707 2.540591 2.747591 3.132367 8 C 3.854509 2.470776 2.965728 2.631029 3.509230 9 C 4.981779 3.720320 4.330526 3.929539 4.833419 10 C 5.177612 4.213439 5.182587 4.999176 5.700698 11 C 4.324970 3.721086 4.985445 5.089773 5.512570 12 C 2.962027 2.473154 3.858242 4.167575 4.393014 13 H 2.616327 2.718900 4.204945 4.732278 4.694548 14 H 4.974274 4.611193 5.957235 6.130320 6.468005 15 O 6.453529 5.534377 6.486336 6.240436 6.986289 16 H 7.070364 6.009148 6.787807 6.399223 7.267545 17 H 5.946628 4.600186 4.964652 4.369908 5.416886 18 H 4.204127 2.717560 2.622062 1.962828 3.101187 19 H 1.098524 2.107984 2.884173 3.752914 3.479025 20 H 1.092091 2.127424 2.588754 3.663600 2.580682 21 H 1.085297 2.184269 3.439410 4.331441 3.708550 6 7 8 9 10 6 H 0.000000 7 C 3.343920 0.000000 8 C 3.899087 1.433278 0.000000 9 C 5.248379 2.444366 1.364904 0.000000 10 C 6.040142 2.815732 2.400034 1.412286 0.000000 11 C 5.733604 2.445282 2.802855 2.451989 1.411751 12 C 4.532789 1.435129 2.443398 2.801250 2.397711 13 H 4.705943 2.184726 3.431422 3.881124 3.370011 14 H 6.648357 3.436622 3.884145 3.420838 2.151350 15 O 7.346467 4.136830 3.624830 2.402049 1.322411 16 H 7.680134 4.627624 3.831090 2.479738 1.917412 17 H 5.890017 3.429600 2.131556 1.084014 2.166442 18 H 3.562378 2.184106 1.079894 2.103123 3.371901 19 H 2.625181 3.104077 4.370852 5.479739 5.652672 20 H 2.549048 3.357428 4.544416 5.750521 6.060335 21 H 3.674616 2.745994 4.161428 5.085485 4.998194 11 12 13 14 15 11 C 0.000000 12 C 1.363045 0.000000 13 H 2.101772 1.079934 0.000000 14 H 1.082024 2.140855 2.444619 0.000000 15 O 2.327105 3.573746 4.427352 2.533864 0.000000 16 H 3.173754 4.309389 5.243223 3.493861 0.969035 17 H 3.430986 3.885052 4.964846 4.308369 2.674687 18 H 3.882675 3.432322 4.342965 4.963769 4.499058 19 H 4.776587 3.457956 3.040392 5.369169 6.904739 20 H 5.269105 3.919000 3.579853 5.927299 7.346937 21 H 3.932671 2.636672 1.974880 4.394008 6.190749 16 17 18 19 20 16 H 0.000000 17 H 2.332188 0.000000 18 H 4.533765 2.427130 0.000000 19 H 7.530349 6.432454 4.689839 0.000000 20 H 7.924091 6.655311 4.714564 1.746776 0.000000 21 H 6.910222 6.121073 4.725123 1.768894 1.773614 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.831829 -1.238887 -0.033515 2 6 0 -2.015183 0.006158 -0.001571 3 6 0 -2.827478 1.253059 0.034152 4 1 0 -2.297774 2.145637 0.350202 5 1 0 -3.231164 1.428012 -0.972102 6 1 0 -3.698135 1.108824 0.678790 7 6 0 -0.617488 0.000351 -0.001430 8 6 0 0.137688 1.218498 -0.012084 9 6 0 1.502575 1.216888 -0.018647 10 6 0 2.198216 -0.012041 0.000540 11 6 0 1.492823 -1.234796 0.018775 12 6 0 0.129841 -1.224786 0.010180 13 1 0 -0.388336 -2.172153 0.025856 14 1 0 2.056223 -2.158408 0.035976 15 8 0 3.518371 -0.089235 0.002564 16 1 0 3.943750 0.781302 -0.013151 17 1 0 2.055100 2.149372 -0.035243 18 1 0 -0.371928 2.170444 -0.028211 19 1 0 -3.179691 -1.446051 0.987676 20 1 0 -3.734168 -1.079638 -0.627726 21 1 0 -2.315837 -2.120133 -0.400976 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4241226 0.7875379 0.6453880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.6029070094 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.94D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000002 0.000011 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679216625 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0043 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 -0.000006743 0.000001637 0.000029365 2 6 0.000005506 -0.000007921 -0.000022242 3 6 0.000002787 -0.000003548 -0.000011566 4 1 -0.000007224 0.000010444 0.000006018 5 1 -0.000001563 -0.000002724 0.000004445 6 1 0.000001027 0.000000848 -0.000006373 7 6 -0.000009131 -0.000015577 0.000005510 8 6 0.000006125 0.000011175 -0.000002667 9 6 -0.000002559 0.000001212 -0.000000458 10 6 -0.000002240 -0.000019444 -0.000005338 11 6 -0.000007314 0.000007023 0.000003907 12 6 -0.000010421 0.000014731 0.000000676 13 1 -0.000007741 0.000002777 0.000015755 14 1 -0.000000828 -0.000002175 0.000001359 15 8 0.000002054 0.000004880 -0.000000993 16 1 -0.000000672 0.000001271 0.000001190 17 1 0.000000682 -0.000001653 -0.000000235 18 1 0.000003696 -0.000003366 -0.000001669 19 1 0.000012435 0.000015544 -0.000006444 20 1 0.000013966 -0.000008779 -0.000001578 21 1 0.000008158 -0.000006355 -0.000008661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029365 RMS 0.000008538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074419 RMS 0.000014136 Search for a local minimum. Step number 16 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 13 14 15 16 DE= -3.36D-07 DEPred=-9.22D-08 R= 3.65D+00 Trust test= 3.65D+00 RLast= 1.50D-02 DXMaxT set to 4.41D-01 ITU= 0 1 -1 1 1 -1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00172 0.01612 0.01689 0.01898 Eigenvalues --- 0.02007 0.02024 0.02049 0.02104 0.02204 Eigenvalues --- 0.02263 0.02315 0.02428 0.02713 0.05224 Eigenvalues --- 0.06711 0.07078 0.07729 0.13888 0.15514 Eigenvalues --- 0.15912 0.15999 0.16000 0.16004 0.16042 Eigenvalues --- 0.16090 0.16183 0.16236 0.16361 0.21996 Eigenvalues --- 0.23062 0.24197 0.24931 0.25032 0.28227 Eigenvalues --- 0.29381 0.31340 0.31794 0.33365 0.33483 Eigenvalues --- 0.33809 0.33961 0.34966 0.35515 0.35743 Eigenvalues --- 0.35754 0.36185 0.38897 0.39090 0.42484 Eigenvalues --- 0.42808 0.48944 0.51244 0.52379 0.53589 Eigenvalues --- 0.57748 0.61239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.76936418D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35991 0.32526 -0.08694 -0.91440 0.12619 RFO-DIIS coefs: 0.18998 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00193202 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81440 -0.00001 -0.00004 -0.00004 -0.00008 2.81433 R2 2.07591 0.00002 -0.00009 0.00007 -0.00002 2.07589 R3 2.06375 0.00002 0.00004 0.00008 0.00012 2.06388 R4 2.05091 -0.00000 -0.00010 0.00013 0.00003 2.05094 R5 2.81300 -0.00001 0.00008 0.00002 0.00010 2.81310 R6 2.64128 0.00003 -0.00002 0.00004 0.00002 2.64130 R7 2.05030 0.00001 0.00004 0.00005 0.00008 2.05039 R8 2.07536 0.00000 0.00011 -0.00003 0.00008 2.07544 R9 2.06526 0.00000 -0.00018 0.00005 -0.00013 2.06513 R10 2.70850 -0.00000 0.00005 -0.00004 0.00001 2.70851 R11 2.71200 0.00002 0.00000 -0.00002 -0.00001 2.71199 R12 2.57929 0.00000 -0.00005 0.00003 -0.00002 2.57928 R13 2.04070 0.00000 0.00001 0.00001 0.00002 2.04072 R14 2.66883 -0.00000 0.00005 -0.00002 0.00003 2.66887 R15 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R16 2.66782 -0.00001 -0.00004 0.00001 -0.00003 2.66779 R17 2.49899 -0.00000 -0.00001 0.00001 -0.00001 2.49899 R18 2.57578 0.00001 0.00001 0.00001 0.00003 2.57581 R19 2.04473 0.00000 -0.00000 0.00000 0.00000 2.04473 R20 2.04078 -0.00002 -0.00002 -0.00000 -0.00002 2.04076 R21 1.83121 0.00000 -0.00000 0.00000 0.00000 1.83121 A1 1.88741 0.00000 -0.00009 0.00028 0.00019 1.88760 A2 1.92072 -0.00001 -0.00038 0.00009 -0.00029 1.92043 A3 2.01017 0.00002 0.00015 -0.00009 0.00007 2.01023 A4 1.84591 -0.00000 -0.00003 -0.00006 -0.00008 1.84583 A5 1.88828 0.00000 0.00041 -0.00019 0.00022 1.88849 A6 1.90394 -0.00001 -0.00008 -0.00003 -0.00010 1.90383 A7 1.98401 -0.00004 -0.00005 0.00007 0.00003 1.98403 A8 2.14702 0.00007 0.00018 0.00005 0.00023 2.14724 A9 2.15215 -0.00004 -0.00013 -0.00012 -0.00025 2.15190 A10 2.01494 -0.00001 -0.00021 -0.00013 -0.00034 2.01460 A11 1.88813 0.00000 -0.00038 0.00025 -0.00013 1.88800 A12 1.91594 -0.00000 0.00059 -0.00019 0.00040 1.91633 A13 1.89157 0.00000 -0.00031 0.00006 -0.00025 1.89132 A14 1.90254 0.00001 0.00016 -0.00005 0.00011 1.90265 A15 1.84278 0.00000 0.00016 0.00009 0.00025 1.84303 A16 2.12158 -0.00005 -0.00011 -0.00006 -0.00017 2.12141 A17 2.12267 0.00006 0.00015 0.00002 0.00017 2.12284 A18 2.03894 -0.00001 -0.00004 0.00004 -0.00000 2.03894 A19 2.12459 0.00001 0.00003 -0.00002 0.00000 2.12459 A20 2.09517 -0.00001 -0.00009 0.00002 -0.00007 2.09510 A21 2.06335 -0.00000 0.00006 0.00000 0.00006 2.06341 A22 2.08693 0.00000 -0.00001 0.00000 -0.00001 2.08692 A23 2.10453 -0.00000 0.00006 -0.00004 0.00002 2.10456 A24 2.09172 -0.00000 -0.00006 0.00004 -0.00002 2.09170 A25 2.10335 -0.00000 -0.00001 0.00001 0.00000 2.10336 A26 2.14425 -0.00000 -0.00003 0.00001 -0.00002 2.14424 A27 2.03558 0.00000 0.00004 -0.00002 0.00002 2.03559 A28 2.08655 -0.00000 0.00001 -0.00001 0.00000 2.08655 A29 2.07072 -0.00000 0.00000 0.00000 0.00000 2.07072 A30 2.12591 0.00000 -0.00001 0.00001 -0.00000 2.12590 A31 2.12590 0.00000 0.00002 -0.00002 -0.00000 2.12590 A32 2.09340 0.00001 0.00002 0.00001 0.00003 2.09343 A33 2.06379 -0.00001 -0.00003 0.00001 -0.00002 2.06377 A34 1.96683 0.00000 0.00001 -0.00000 0.00001 1.96683 D1 -1.38337 0.00001 0.00174 -0.00002 0.00173 -1.38165 D2 1.75524 0.00001 0.00237 -0.00019 0.00219 1.75742 D3 0.62515 -0.00000 0.00148 0.00011 0.00158 0.62673 D4 -2.51943 -0.00000 0.00211 -0.00006 0.00204 -2.51739 D5 2.78571 -0.00000 0.00118 0.00008 0.00126 2.78697 D6 -0.35886 -0.00001 0.00182 -0.00009 0.00172 -0.35714 D7 2.83797 -0.00001 -0.00432 -0.00032 -0.00463 2.83334 D8 -1.32309 -0.00001 -0.00514 -0.00014 -0.00529 -1.32838 D9 0.67956 -0.00000 -0.00485 0.00000 -0.00485 0.67471 D10 -0.30063 -0.00001 -0.00495 -0.00015 -0.00510 -0.30573 D11 1.82149 -0.00001 -0.00578 0.00003 -0.00575 1.81574 D12 -2.45904 -0.00000 -0.00549 0.00018 -0.00531 -2.46435 D13 3.10729 -0.00001 0.00009 -0.00039 -0.00030 3.10699 D14 -0.03496 -0.00001 0.00002 -0.00020 -0.00018 -0.03514 D15 -0.03757 -0.00001 0.00079 -0.00058 0.00021 -0.03736 D16 3.10337 -0.00001 0.00071 -0.00039 0.00032 3.10369 D17 -3.13585 0.00000 -0.00002 0.00039 0.00037 -3.13548 D18 -0.00827 -0.00000 -0.00011 0.00031 0.00020 -0.00807 D19 0.00636 0.00001 0.00005 0.00021 0.00026 0.00662 D20 3.13395 0.00000 -0.00004 0.00013 0.00009 3.13403 D21 -3.13433 -0.00000 -0.00003 -0.00035 -0.00039 -3.13471 D22 -0.00723 -0.00000 0.00016 -0.00036 -0.00019 -0.00742 D23 0.00664 -0.00001 -0.00010 -0.00017 -0.00028 0.00637 D24 3.13374 -0.00000 0.00009 -0.00018 -0.00008 3.13366 D25 -0.01258 -0.00000 -0.00004 -0.00005 -0.00009 -0.01267 D26 3.13242 -0.00000 0.00000 -0.00008 -0.00008 3.13234 D27 -3.14041 0.00000 0.00006 0.00002 0.00008 -3.14033 D28 0.00459 0.00000 0.00010 -0.00000 0.00009 0.00468 D29 0.00625 -0.00000 0.00006 -0.00014 -0.00007 0.00618 D30 -3.13531 0.00000 0.00013 0.00005 0.00018 -3.13513 D31 -3.13872 -0.00000 0.00003 -0.00011 -0.00009 -3.13881 D32 0.00291 0.00000 0.00009 0.00007 0.00016 0.00307 D33 0.00642 0.00000 -0.00011 0.00017 0.00006 0.00647 D34 -3.13869 0.00000 -0.00006 0.00010 0.00005 -3.13864 D35 -3.13521 -0.00000 -0.00017 -0.00000 -0.00018 -3.13539 D36 0.00287 -0.00000 -0.00012 -0.00007 -0.00019 0.00268 D37 -0.00303 -0.00000 -0.00022 0.00004 -0.00018 -0.00321 D38 3.13859 0.00000 -0.00016 0.00022 0.00006 3.13866 D39 -0.01282 0.00000 0.00013 -0.00001 0.00013 -0.01269 D40 -3.14015 -0.00000 -0.00006 -0.00001 -0.00007 -3.14022 D41 3.13241 0.00000 0.00008 0.00006 0.00014 3.13254 D42 0.00507 0.00000 -0.00012 0.00006 -0.00005 0.00502 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009504 0.001800 NO RMS Displacement 0.001932 0.001200 NO Predicted change in Energy=-1.228088D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015622 0.007966 -0.013274 2 6 0 -0.020418 0.034468 1.475331 3 6 0 1.327966 0.059831 2.105594 4 1 0 1.351355 0.376174 3.143210 5 1 0 1.754871 -0.950083 2.042033 6 1 0 1.996698 0.698699 1.523443 7 6 0 -1.210327 0.038323 2.208623 8 6 0 -1.208035 0.021865 3.641811 9 6 0 -2.367766 0.018471 4.361497 10 6 0 -3.607539 0.046998 3.685665 11 6 0 -3.654493 0.071382 2.274921 12 6 0 -2.491999 0.059590 1.563302 13 1 0 -2.552464 0.080032 0.485265 14 1 0 -4.620686 0.095737 1.788453 15 8 0 -4.769170 0.052757 4.317601 16 1 0 -4.670522 0.032532 5.281390 17 1 0 -2.344377 -0.002699 5.445052 18 1 0 -0.272489 -0.001504 4.180697 19 1 0 0.209474 1.029006 -0.369134 20 1 0 0.861700 -0.591378 -0.356413 21 1 0 -0.890433 -0.351180 -0.490748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489278 0.000000 3 C 2.492898 1.488629 0.000000 4 H 3.447194 2.186399 1.085018 0.000000 5 H 2.857819 2.107639 1.098277 1.770416 0.000000 6 H 2.600629 2.124212 1.092820 1.773171 1.745250 7 C 2.537854 1.397718 2.540475 2.747691 3.130031 8 C 3.854501 2.470674 2.965250 2.631466 3.504680 9 C 4.981895 3.720249 4.330040 3.929889 4.828472 10 C 5.177932 4.213451 5.182278 4.999324 5.696590 11 C 4.325460 3.721183 4.985349 5.089728 5.509885 12 C 2.962503 2.473274 3.858266 4.167457 4.391415 13 H 2.617022 2.719111 4.205190 4.732037 4.694443 14 H 4.974865 4.611319 5.957209 6.130194 6.465738 15 O 6.453893 5.534391 6.485993 6.240562 6.981906 16 H 7.070645 6.009122 6.787362 6.399445 7.262550 17 H 5.946683 4.600093 4.964070 4.370407 5.411276 18 H 4.203867 2.717322 2.621311 1.963642 3.095783 19 H 1.098516 2.108081 2.883506 3.750551 3.481202 20 H 1.092156 2.127229 2.589007 3.663779 2.584370 21 H 1.085313 2.184289 3.439654 4.331317 3.710970 6 7 8 9 10 6 H 0.000000 7 C 3.345232 0.000000 8 C 3.900757 1.433284 0.000000 9 C 5.250315 2.444366 1.364894 0.000000 10 C 6.042135 2.815734 2.400037 1.412304 0.000000 11 C 5.735347 2.445288 2.802855 2.451993 1.411736 12 C 4.534143 1.435122 2.443397 2.801253 2.397710 13 H 4.706957 2.184728 3.431423 3.881119 3.369991 14 H 6.650081 3.436625 3.884145 3.420845 2.151338 15 O 7.348574 4.136830 3.624822 2.402051 1.322408 16 H 7.682302 4.627621 3.831076 2.479735 1.917414 17 H 5.892021 3.429610 2.131562 1.084014 2.166447 18 H 3.563775 2.184079 1.079903 2.103158 3.371939 19 H 2.623951 3.105176 4.371652 5.481078 5.654673 20 H 2.546837 3.356967 4.543750 5.749786 6.059704 21 H 3.673519 2.746025 4.161500 5.085611 4.998364 11 12 13 14 15 11 C 0.000000 12 C 1.363059 0.000000 13 H 2.101763 1.079925 0.000000 14 H 1.082024 2.140866 2.444604 0.000000 15 O 2.327101 3.573754 4.427339 2.533868 0.000000 16 H 3.173749 4.309393 5.243209 3.493865 0.969035 17 H 3.430980 3.885056 4.964840 4.308364 2.674667 18 H 3.882685 3.432305 4.342944 4.963780 4.499092 19 H 4.778944 3.460063 3.042836 5.371836 6.906913 20 H 5.268696 3.918719 3.579906 5.926983 7.346293 21 H 3.932875 2.636829 1.975068 4.394233 6.190961 16 17 18 19 20 16 H 0.000000 17 H 2.332161 0.000000 18 H 4.533804 2.427203 0.000000 19 H 7.532313 6.433609 4.689904 0.000000 20 H 7.923355 6.654508 4.713778 1.746770 0.000000 21 H 6.910419 6.121203 4.725096 1.769039 1.773615 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.832197 -1.238748 -0.033668 2 6 0 -2.015201 0.006010 -0.001346 3 6 0 -2.827123 1.253227 0.033986 4 1 0 -2.298079 2.144605 0.354645 5 1 0 -3.225745 1.431155 -0.973811 6 1 0 -3.700829 1.108105 0.674168 7 6 0 -0.617496 0.000098 -0.001078 8 6 0 0.137569 1.218321 -0.011729 9 6 0 1.502445 1.216843 -0.018598 10 6 0 2.198211 -0.012039 0.000371 11 6 0 1.492943 -1.234846 0.018793 12 6 0 0.129944 -1.224963 0.010524 13 1 0 -0.388115 -2.172383 0.026275 14 1 0 2.056430 -2.158407 0.035862 15 8 0 3.518371 -0.089086 0.002291 16 1 0 3.943660 0.781493 -0.013495 17 1 0 2.054898 2.149369 -0.035258 18 1 0 -0.372204 2.170195 -0.027769 19 1 0 -3.182179 -1.444985 0.986977 20 1 0 -3.733377 -1.079399 -0.629727 21 1 0 -2.315996 -2.120475 -0.399723 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4240776 0.7875406 0.6453886 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.6021545253 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.94D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000031 0.000027 0.000016 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -424.679216771 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0043 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 -0.000022617 -0.000055169 0.000024479 2 6 0.000007296 0.000008111 -0.000024552 3 6 0.000002017 -0.000009449 0.000007292 4 1 -0.000000945 0.000006816 -0.000002628 5 1 0.000000478 0.000006621 -0.000002460 6 1 -0.000000167 0.000004391 -0.000005735 7 6 -0.000007149 0.000003361 0.000007259 8 6 0.000008495 -0.000004706 -0.000007627 9 6 -0.000010627 -0.000003081 -0.000000287 10 6 0.000007508 0.000006516 0.000001434 11 6 -0.000001302 0.000003532 -0.000001621 12 6 -0.000006118 -0.000005655 -0.000000602 13 1 -0.000002676 0.000006276 0.000005346 14 1 -0.000000139 0.000001090 0.000000843 15 8 -0.000002556 -0.000005134 0.000000232 16 1 -0.000000160 0.000000984 0.000000380 17 1 0.000002099 -0.000000706 -0.000000416 18 1 -0.000001335 -0.000000110 0.000001213 19 1 0.000012306 0.000016163 0.000003713 20 1 0.000001590 0.000008180 -0.000000562 21 1 0.000014004 0.000011971 -0.000005703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055169 RMS 0.000010347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025525 RMS 0.000007342 Search for a local minimum. Step number 17 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 13 14 15 16 17 DE= -1.46D-07 DEPred=-1.23D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.35D-02 DXMaxT set to 4.41D-01 ITU= 0 0 1 -1 1 1 -1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00166 0.01602 0.01653 0.01816 Eigenvalues --- 0.02004 0.02022 0.02091 0.02117 0.02204 Eigenvalues --- 0.02286 0.02318 0.02429 0.02711 0.05362 Eigenvalues --- 0.06784 0.07049 0.07713 0.13690 0.15543 Eigenvalues --- 0.15933 0.16000 0.16000 0.16006 0.16045 Eigenvalues --- 0.16086 0.16197 0.16206 0.16336 0.21996 Eigenvalues --- 0.23055 0.24194 0.24933 0.25022 0.28141 Eigenvalues --- 0.29397 0.31023 0.31828 0.33426 0.33486 Eigenvalues --- 0.33749 0.33955 0.34949 0.35515 0.35739 Eigenvalues --- 0.35745 0.36188 0.38829 0.39153 0.42490 Eigenvalues --- 0.42785 0.48964 0.50800 0.52119 0.53563 Eigenvalues --- 0.53888 0.61229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.00438155D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25470 -0.32014 0.17552 -0.11008 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00272538 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81433 -0.00002 -0.00018 -0.00005 -0.00023 2.81410 R2 2.07589 0.00002 0.00007 -0.00004 0.00002 2.07592 R3 2.06388 -0.00000 0.00013 0.00002 0.00016 2.06403 R4 2.05094 -0.00001 -0.00015 0.00002 -0.00012 2.05082 R5 2.81310 -0.00000 0.00015 0.00003 0.00018 2.81328 R6 2.64130 0.00002 0.00001 -0.00001 0.00000 2.64131 R7 2.05039 -0.00000 0.00002 0.00002 0.00004 2.05043 R8 2.07544 -0.00001 0.00003 -0.00002 0.00001 2.07546 R9 2.06513 0.00001 -0.00010 0.00000 -0.00010 2.06503 R10 2.70851 -0.00000 0.00004 -0.00002 0.00002 2.70854 R11 2.71199 0.00001 0.00002 -0.00001 0.00001 2.71199 R12 2.57928 0.00000 -0.00002 0.00001 -0.00002 2.57926 R13 2.04072 -0.00000 0.00000 0.00001 0.00001 2.04073 R14 2.66887 -0.00001 0.00002 -0.00000 0.00002 2.66889 R15 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R16 2.66779 -0.00000 -0.00003 0.00001 -0.00003 2.66777 R17 2.49899 0.00000 -0.00001 0.00000 -0.00000 2.49899 R18 2.57581 0.00000 0.00002 -0.00000 0.00002 2.57583 R19 2.04473 -0.00000 -0.00000 -0.00000 -0.00000 2.04473 R20 2.04076 -0.00001 -0.00003 0.00000 -0.00003 2.04074 R21 1.83121 0.00000 0.00000 0.00000 0.00000 1.83121 A1 1.88760 -0.00002 -0.00041 0.00024 -0.00017 1.88743 A2 1.92043 0.00000 -0.00032 -0.00012 -0.00044 1.91999 A3 2.01023 0.00002 0.00070 -0.00007 0.00063 2.01087 A4 1.84583 -0.00000 -0.00048 0.00003 -0.00046 1.84538 A5 1.88849 -0.00000 0.00034 0.00001 0.00035 1.88884 A6 1.90383 -0.00000 0.00008 -0.00008 -0.00000 1.90383 A7 1.98403 -0.00002 -0.00022 0.00006 -0.00016 1.98388 A8 2.14724 0.00003 0.00037 -0.00001 0.00036 2.14760 A9 2.15190 -0.00000 -0.00015 -0.00005 -0.00020 2.15170 A10 2.01460 -0.00000 -0.00019 -0.00008 -0.00028 2.01432 A11 1.88800 0.00001 -0.00008 0.00013 0.00005 1.88806 A12 1.91633 -0.00001 0.00028 -0.00006 0.00022 1.91655 A13 1.89132 0.00000 -0.00015 0.00003 -0.00013 1.89119 A14 1.90265 0.00000 0.00001 -0.00003 -0.00002 1.90263 A15 1.84303 0.00000 0.00016 0.00003 0.00019 1.84322 A16 2.12141 -0.00001 -0.00015 -0.00004 -0.00018 2.12122 A17 2.12284 0.00002 0.00019 0.00001 0.00020 2.12304 A18 2.03894 -0.00000 -0.00004 0.00003 -0.00002 2.03892 A19 2.12459 0.00000 0.00003 -0.00001 0.00001 2.12460 A20 2.09510 0.00000 -0.00003 0.00000 -0.00003 2.09507 A21 2.06341 -0.00000 0.00000 0.00001 0.00002 2.06342 A22 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A23 2.10456 -0.00000 0.00000 -0.00001 -0.00000 2.10455 A24 2.09170 0.00000 -0.00000 0.00001 0.00001 2.09171 A25 2.10336 0.00000 -0.00001 0.00001 -0.00000 2.10335 A26 2.14424 0.00000 -0.00001 -0.00000 -0.00001 2.14423 A27 2.03559 -0.00000 0.00002 -0.00001 0.00001 2.03561 A28 2.08655 -0.00000 0.00001 -0.00000 0.00001 2.08657 A29 2.07072 -0.00000 0.00000 -0.00000 0.00000 2.07073 A30 2.12590 0.00000 -0.00002 0.00000 -0.00001 2.12589 A31 2.12590 0.00000 0.00001 -0.00001 -0.00000 2.12590 A32 2.09343 0.00000 0.00005 0.00000 0.00005 2.09348 A33 2.06377 -0.00000 -0.00006 0.00001 -0.00005 2.06372 A34 1.96683 0.00000 0.00001 0.00000 0.00001 1.96684 D1 -1.38165 0.00001 0.00709 -0.00016 0.00694 -1.37471 D2 1.75742 0.00001 0.00719 0.00020 0.00739 1.76482 D3 0.62673 -0.00001 0.00612 -0.00005 0.00607 0.63280 D4 -2.51739 -0.00001 0.00622 0.00030 0.00652 -2.51086 D5 2.78697 0.00001 0.00649 -0.00031 0.00619 2.79316 D6 -0.35714 0.00001 0.00659 0.00005 0.00664 -0.35050 D7 2.83334 -0.00001 -0.00373 0.00013 -0.00360 2.82973 D8 -1.32838 0.00000 -0.00412 0.00021 -0.00392 -1.33230 D9 0.67471 -0.00000 -0.00383 0.00029 -0.00354 0.67117 D10 -0.30573 -0.00000 -0.00384 -0.00022 -0.00406 -0.30979 D11 1.81574 0.00000 -0.00423 -0.00015 -0.00437 1.81137 D12 -2.46435 0.00000 -0.00393 -0.00007 -0.00400 -2.46835 D13 3.10699 -0.00001 -0.00046 -0.00070 -0.00116 3.10583 D14 -0.03514 -0.00001 -0.00040 -0.00045 -0.00085 -0.03599 D15 -0.03736 -0.00001 -0.00035 -0.00031 -0.00066 -0.03802 D16 3.10369 -0.00001 -0.00029 -0.00006 -0.00035 3.10334 D17 -3.13548 0.00000 0.00022 0.00018 0.00041 -3.13507 D18 -0.00807 0.00000 0.00002 0.00021 0.00023 -0.00784 D19 0.00662 0.00000 0.00016 -0.00005 0.00012 0.00674 D20 3.13403 -0.00000 -0.00004 -0.00002 -0.00006 3.13397 D21 -3.13471 0.00000 -0.00011 -0.00016 -0.00027 -3.13498 D22 -0.00742 -0.00000 -0.00019 -0.00031 -0.00050 -0.00792 D23 0.00637 0.00000 -0.00005 0.00007 0.00003 0.00639 D24 3.13366 -0.00000 -0.00013 -0.00008 -0.00021 3.13345 D25 -0.01267 -0.00000 -0.00015 -0.00003 -0.00017 -0.01285 D26 3.13234 -0.00000 -0.00012 -0.00002 -0.00014 3.13220 D27 -3.14033 -0.00000 0.00005 -0.00005 0.00000 -3.14033 D28 0.00468 -0.00000 0.00008 -0.00004 0.00003 0.00471 D29 0.00618 0.00000 0.00001 0.00008 0.00009 0.00626 D30 -3.13513 -0.00000 0.00011 -0.00012 -0.00001 -3.13514 D31 -3.13881 0.00000 -0.00002 0.00007 0.00006 -3.13875 D32 0.00307 -0.00000 0.00008 -0.00012 -0.00004 0.00302 D33 0.00647 0.00000 0.00010 -0.00005 0.00005 0.00652 D34 -3.13864 0.00000 0.00005 0.00000 0.00006 -3.13859 D35 -3.13539 0.00000 0.00001 0.00013 0.00014 -3.13524 D36 0.00268 0.00000 -0.00003 0.00019 0.00015 0.00283 D37 -0.00321 0.00000 -0.00006 0.00012 0.00006 -0.00315 D38 3.13866 -0.00000 0.00003 -0.00006 -0.00004 3.13862 D39 -0.01269 -0.00000 -0.00008 -0.00002 -0.00011 -0.01280 D40 -3.14022 0.00000 -0.00000 0.00013 0.00012 -3.14010 D41 3.13254 -0.00000 -0.00003 -0.00008 -0.00011 3.13243 D42 0.00502 0.00000 0.00005 0.00007 0.00011 0.00513 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013904 0.001800 NO RMS Displacement 0.002726 0.001200 NO Predicted change in Energy=-9.998518D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015827 0.007801 -0.013472 2 6 0 -0.020727 0.035193 1.474982 3 6 0 1.327622 0.061062 2.105520 4 1 0 1.350910 0.381423 3.141927 5 1 0 1.753012 -0.949761 2.046287 6 1 0 1.997539 0.696692 1.521286 7 6 0 -1.210622 0.038852 2.208300 8 6 0 -1.208039 0.021861 3.641494 9 6 0 -2.367608 0.017796 4.361420 10 6 0 -3.607539 0.046353 3.685857 11 6 0 -3.654789 0.071349 2.275148 12 6 0 -2.492443 0.060061 1.563264 13 1 0 -2.553200 0.081083 0.485267 14 1 0 -4.621087 0.095765 1.788890 15 8 0 -4.769031 0.051474 4.318051 16 1 0 -4.670172 0.030820 5.281809 17 1 0 -2.343978 -0.003900 5.444959 18 1 0 -0.272359 -0.001548 4.180155 19 1 0 0.216832 1.027407 -0.369512 20 1 0 0.858653 -0.596873 -0.355523 21 1 0 -0.891836 -0.345925 -0.491789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489155 0.000000 3 C 2.492744 1.488722 0.000000 4 H 3.446532 2.186314 1.085040 0.000000 5 H 2.859606 2.107765 1.098284 1.770356 0.000000 6 H 2.599469 2.124412 1.092769 1.773133 1.745345 7 C 2.537994 1.397719 2.540421 2.747810 3.128375 8 C 3.854455 2.470559 2.964849 2.631933 3.500936 9 C 4.982022 3.720172 4.329628 3.930237 4.824470 10 C 5.178350 4.213469 5.182036 4.999435 5.693500 11 C 4.326112 3.721287 4.985308 5.089644 5.508117 12 C 2.963148 2.473417 3.858360 4.167351 4.390551 13 H 2.618017 2.719386 4.205520 4.731820 4.694985 14 H 4.975662 4.611455 5.957230 6.130013 6.464403 15 O 6.454368 5.534411 6.485720 6.240659 6.978569 16 H 7.071005 6.009100 6.786992 6.399644 7.258611 17 H 5.946704 4.599972 4.963539 4.370885 5.406566 18 H 4.203528 2.717100 2.620681 1.964583 3.091056 19 H 1.098529 2.107862 2.879837 3.746149 3.479242 20 H 1.092238 2.126867 2.590278 3.664905 2.587102 21 H 1.085247 2.184553 3.440588 4.331609 3.715060 6 7 8 9 10 6 H 0.000000 7 C 3.346198 0.000000 8 C 3.902103 1.433297 0.000000 9 C 5.251835 2.444378 1.364885 0.000000 10 C 6.043610 2.815749 2.400036 1.412314 0.000000 11 C 5.736565 2.445297 2.802845 2.451986 1.411722 12 C 4.535086 1.435126 2.443398 2.801258 2.397714 13 H 4.707605 2.184752 3.431433 3.881109 3.369957 14 H 6.651236 3.436628 3.884134 3.420841 2.151326 15 O 7.350148 4.136845 3.624814 2.402051 1.322406 16 H 7.683963 4.627635 3.831068 2.479735 1.917418 17 H 5.893625 3.429619 2.131551 1.084014 2.166461 18 H 3.565048 2.184074 1.079907 2.103164 3.371951 19 H 2.618283 3.108052 4.373734 5.484557 5.659886 20 H 2.548094 3.355478 4.542046 5.747706 6.057505 21 H 3.672603 2.745935 4.161643 5.085649 4.998165 11 12 13 14 15 11 C 0.000000 12 C 1.363068 0.000000 13 H 2.101729 1.079912 0.000000 14 H 1.082023 2.140866 2.444545 0.000000 15 O 2.327098 3.573763 4.427303 2.533871 0.000000 16 H 3.173745 4.309401 5.243177 3.493867 0.969035 17 H 3.430976 3.885061 4.964830 4.308364 2.674673 18 H 3.882679 3.432301 4.342955 4.963774 4.499099 19 H 4.785156 3.465768 3.049468 5.378858 6.912635 20 H 5.266698 3.917033 3.578728 5.925015 7.343941 21 H 3.932425 2.636287 1.974109 4.393620 6.190729 16 17 18 19 20 16 H 0.000000 17 H 2.332167 0.000000 18 H 4.533811 2.427208 0.000000 19 H 7.537468 6.436569 4.690152 0.000000 20 H 7.920947 6.652372 4.712321 1.746544 0.000000 21 H 6.910296 6.121330 4.725400 1.769220 1.773628 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.832636 -1.238485 -0.034495 2 6 0 -2.015175 0.005793 -0.001131 3 6 0 -2.826813 1.253299 0.034434 4 1 0 -2.298315 2.143540 0.359201 5 1 0 -3.221582 1.434096 -0.974376 6 1 0 -3.702816 1.107169 0.671151 7 6 0 -0.617469 -0.000218 -0.000690 8 6 0 0.137467 1.218096 -0.011732 9 6 0 1.502333 1.216784 -0.018910 10 6 0 2.198256 -0.012016 0.000334 11 6 0 1.493140 -1.234888 0.019239 12 6 0 0.130131 -1.225184 0.011112 13 1 0 -0.387750 -2.172678 0.027351 14 1 0 2.056736 -2.158377 0.036563 15 8 0 3.518425 -0.088891 0.001968 16 1 0 3.943602 0.781737 -0.014175 17 1 0 2.054663 2.149375 -0.035994 18 1 0 -0.372445 2.169897 -0.027992 19 1 0 -3.189079 -1.441005 0.984671 20 1 0 -3.730321 -1.079841 -0.636141 21 1 0 -2.315489 -2.121877 -0.394963 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4242530 0.7875063 0.6453748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.6001641941 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.95D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000009 0.000039 0.000017 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) = -424.679216878 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0043 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 -0.000001333 -0.000002747 0.000009204 2 6 0.000002178 -0.000003270 -0.000012325 3 6 0.000004216 -0.000013859 0.000004043 4 1 -0.000002418 0.000003982 -0.000000147 5 1 0.000000823 0.000005170 0.000000914 6 1 -0.000000516 0.000002671 -0.000000670 7 6 -0.000006116 0.000001660 0.000007446 8 6 0.000005391 0.000002274 -0.000007176 9 6 -0.000007881 0.000001118 0.000000732 10 6 0.000007173 -0.000010165 0.000002287 11 6 0.000000775 0.000003095 -0.000002239 12 6 0.000000275 0.000004419 -0.000000321 13 1 0.000001138 0.000000176 -0.000001350 14 1 -0.000000107 0.000000812 0.000000441 15 8 -0.000003456 0.000000547 0.000000891 16 1 0.000000201 0.000002030 -0.000000260 17 1 0.000000875 -0.000000491 -0.000000149 18 1 0.000000486 -0.000000868 0.000000545 19 1 -0.000001151 -0.000001341 -0.000003513 20 1 -0.000000357 0.000003503 0.000000602 21 1 -0.000000197 0.000001282 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013859 RMS 0.000004063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007872 RMS 0.000002391 Search for a local minimum. Step number 18 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 11 12 13 14 15 16 17 18 DE= -1.07D-07 DEPred=-1.00D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.90D-02 DXMaxT set to 4.41D-01 ITU= 0 0 0 1 -1 1 1 -1 1 1 -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00162 0.01539 0.01625 0.01749 Eigenvalues --- 0.01988 0.02021 0.02084 0.02114 0.02199 Eigenvalues --- 0.02295 0.02320 0.02461 0.02713 0.05336 Eigenvalues --- 0.06690 0.07062 0.07709 0.13636 0.15524 Eigenvalues --- 0.15882 0.15986 0.16000 0.16000 0.16046 Eigenvalues --- 0.16094 0.16198 0.16240 0.16306 0.21999 Eigenvalues --- 0.23053 0.24188 0.24927 0.25031 0.28464 Eigenvalues --- 0.29255 0.30732 0.31784 0.33414 0.33490 Eigenvalues --- 0.33792 0.33961 0.34981 0.35515 0.35742 Eigenvalues --- 0.35748 0.36198 0.38830 0.39235 0.42487 Eigenvalues --- 0.42776 0.48934 0.50703 0.52224 0.53579 Eigenvalues --- 0.54306 0.61228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.24931349D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81815 0.31651 -0.20157 0.06691 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028836 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81410 -0.00001 0.00002 -0.00002 -0.00000 2.81409 R2 2.07592 -0.00000 -0.00000 0.00001 0.00000 2.07592 R3 2.06403 -0.00000 -0.00001 0.00000 -0.00001 2.06402 R4 2.05082 -0.00000 0.00001 0.00000 0.00002 2.05084 R5 2.81328 0.00000 -0.00002 0.00001 -0.00000 2.81327 R6 2.64131 0.00000 0.00000 0.00000 0.00001 2.64131 R7 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R8 2.07546 -0.00000 -0.00000 -0.00001 -0.00001 2.07544 R9 2.06503 0.00000 0.00001 0.00001 0.00002 2.06505 R10 2.70854 -0.00001 -0.00000 -0.00001 -0.00001 2.70852 R11 2.71199 -0.00000 0.00000 -0.00000 -0.00000 2.71199 R12 2.57926 0.00000 0.00000 0.00001 0.00001 2.57927 R13 2.04073 0.00000 -0.00000 0.00000 0.00000 2.04073 R14 2.66889 -0.00000 -0.00000 -0.00001 -0.00001 2.66888 R15 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R16 2.66777 0.00000 0.00000 0.00001 0.00001 2.66777 R17 2.49899 0.00000 0.00000 0.00000 0.00000 2.49899 R18 2.57583 -0.00000 -0.00000 -0.00000 -0.00000 2.57582 R19 2.04473 -0.00000 0.00000 -0.00000 -0.00000 2.04473 R20 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 R21 1.83121 -0.00000 0.00000 -0.00000 -0.00000 1.83121 A1 1.88743 0.00001 0.00003 0.00003 0.00006 1.88749 A2 1.91999 0.00000 0.00004 -0.00000 0.00003 1.92003 A3 2.01087 -0.00000 -0.00007 0.00000 -0.00007 2.01080 A4 1.84538 -0.00000 0.00005 -0.00002 0.00002 1.84540 A5 1.88884 -0.00000 -0.00003 -0.00001 -0.00004 1.88880 A6 1.90383 0.00000 -0.00000 0.00000 -0.00000 1.90383 A7 1.98388 0.00001 0.00001 0.00003 0.00004 1.98391 A8 2.14760 -0.00000 -0.00003 -0.00000 -0.00003 2.14757 A9 2.15170 -0.00000 0.00002 -0.00002 -0.00001 2.15170 A10 2.01432 -0.00000 0.00002 -0.00003 -0.00002 2.01431 A11 1.88806 0.00001 -0.00000 0.00006 0.00006 1.88812 A12 1.91655 -0.00000 -0.00002 -0.00004 -0.00006 1.91649 A13 1.89119 0.00000 0.00001 0.00003 0.00004 1.89123 A14 1.90263 0.00000 0.00000 -0.00002 -0.00002 1.90261 A15 1.84322 -0.00000 -0.00001 0.00001 -0.00001 1.84322 A16 2.12122 -0.00000 0.00002 -0.00001 0.00000 2.12123 A17 2.12304 -0.00000 -0.00002 0.00000 -0.00001 2.12302 A18 2.03892 0.00000 -0.00000 0.00001 0.00001 2.03894 A19 2.12460 -0.00000 -0.00000 -0.00000 -0.00001 2.12460 A20 2.09507 0.00000 0.00000 0.00000 0.00000 2.09508 A21 2.06342 0.00000 -0.00000 0.00000 -0.00000 2.06342 A22 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A23 2.10455 -0.00000 0.00000 -0.00000 -0.00000 2.10455 A24 2.09171 0.00000 -0.00000 0.00001 0.00001 2.09171 A25 2.10335 0.00000 0.00000 0.00000 0.00000 2.10336 A26 2.14423 0.00000 0.00000 0.00000 0.00000 2.14423 A27 2.03561 -0.00000 -0.00000 -0.00000 -0.00001 2.03560 A28 2.08657 -0.00000 -0.00000 -0.00000 -0.00000 2.08656 A29 2.07073 -0.00000 -0.00000 -0.00000 -0.00000 2.07072 A30 2.12589 0.00000 0.00000 0.00000 0.00001 2.12589 A31 2.12590 -0.00000 0.00000 -0.00001 -0.00001 2.12590 A32 2.09348 -0.00000 -0.00000 -0.00000 -0.00001 2.09347 A33 2.06372 0.00000 0.00000 0.00001 0.00001 2.06373 A34 1.96684 -0.00000 0.00000 -0.00000 -0.00000 1.96684 D1 -1.37471 -0.00000 -0.00070 -0.00002 -0.00072 -1.37544 D2 1.76482 -0.00000 -0.00077 -0.00001 -0.00078 1.76404 D3 0.63280 -0.00000 -0.00061 -0.00004 -0.00065 0.63215 D4 -2.51086 -0.00000 -0.00067 -0.00003 -0.00070 -2.51156 D5 2.79316 -0.00000 -0.00063 -0.00004 -0.00067 2.79249 D6 -0.35050 -0.00000 -0.00070 -0.00002 -0.00072 -0.35123 D7 2.82973 -0.00000 0.00026 -0.00005 0.00021 2.82994 D8 -1.33230 -0.00000 0.00028 0.00002 0.00030 -1.33200 D9 0.67117 0.00000 0.00025 0.00004 0.00029 0.67146 D10 -0.30979 -0.00000 0.00032 -0.00006 0.00026 -0.30952 D11 1.81137 0.00000 0.00034 0.00000 0.00035 1.81172 D12 -2.46835 0.00000 0.00032 0.00003 0.00035 -2.46800 D13 3.10583 -0.00000 0.00014 -0.00029 -0.00015 3.10568 D14 -0.03599 -0.00000 0.00009 -0.00022 -0.00013 -0.03612 D15 -0.03802 -0.00000 0.00007 -0.00027 -0.00021 -0.03823 D16 3.10334 -0.00000 0.00001 -0.00021 -0.00019 3.10315 D17 -3.13507 0.00000 -0.00001 0.00009 0.00008 -3.13499 D18 -0.00784 0.00000 -0.00003 0.00007 0.00004 -0.00780 D19 0.00674 0.00000 0.00004 0.00002 0.00006 0.00680 D20 3.13397 0.00000 0.00002 0.00000 0.00002 3.13399 D21 -3.13498 -0.00000 -0.00001 -0.00005 -0.00006 -3.13504 D22 -0.00792 -0.00000 0.00006 -0.00013 -0.00007 -0.00799 D23 0.00639 -0.00000 -0.00005 0.00001 -0.00004 0.00635 D24 3.13345 -0.00000 0.00001 -0.00006 -0.00005 3.13340 D25 -0.01285 -0.00000 0.00000 -0.00002 -0.00002 -0.01286 D26 3.13220 -0.00000 -0.00001 -0.00002 -0.00003 3.13217 D27 -3.14033 0.00000 0.00003 0.00000 0.00003 -3.14030 D28 0.00471 0.00000 0.00002 0.00000 0.00002 0.00473 D29 0.00626 -0.00000 -0.00003 -0.00002 -0.00005 0.00621 D30 -3.13514 0.00000 0.00003 0.00000 0.00004 -3.13511 D31 -3.13875 -0.00000 -0.00002 -0.00002 -0.00004 -3.13879 D32 0.00302 0.00000 0.00004 0.00000 0.00005 0.00307 D33 0.00652 0.00000 0.00002 0.00005 0.00007 0.00659 D34 -3.13859 0.00000 0.00001 0.00005 0.00006 -3.13853 D35 -3.13524 -0.00000 -0.00004 0.00003 -0.00001 -3.13525 D36 0.00283 -0.00000 -0.00006 0.00004 -0.00002 0.00281 D37 -0.00315 0.00000 -0.00003 0.00004 0.00001 -0.00314 D38 3.13862 0.00000 0.00004 0.00006 0.00009 3.13871 D39 -0.01280 -0.00000 0.00003 -0.00005 -0.00002 -0.01282 D40 -3.14010 -0.00000 -0.00004 0.00003 -0.00001 -3.14011 D41 3.13243 -0.00000 0.00004 -0.00005 -0.00001 3.13242 D42 0.00513 -0.00000 -0.00003 0.00002 -0.00000 0.00513 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001622 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-4.918787D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0852 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4887 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3977 -DE/DX = 0.0 ! ! R7 R(3,4) 1.085 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0983 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0928 -DE/DX = 0.0 ! ! R10 R(7,8) 1.4333 -DE/DX = 0.0 ! ! R11 R(7,12) 1.4351 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3649 -DE/DX = 0.0 ! ! R13 R(8,18) 1.0799 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4123 -DE/DX = 0.0 ! ! R15 R(9,17) 1.084 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4117 -DE/DX = 0.0 ! ! R17 R(10,15) 1.3224 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3631 -DE/DX = 0.0 ! ! R19 R(11,14) 1.082 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0799 -DE/DX = 0.0 ! ! R21 R(15,16) 0.969 -DE/DX = 0.0 ! ! A1 A(2,1,19) 108.1419 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.0074 -DE/DX = 0.0 ! ! A3 A(2,1,21) 115.2141 -DE/DX = 0.0 ! ! A4 A(19,1,20) 105.7323 -DE/DX = 0.0 ! ! A5 A(19,1,21) 108.2227 -DE/DX = 0.0 ! ! A6 A(20,1,21) 109.0815 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6677 -DE/DX = 0.0 ! ! A8 A(1,2,7) 123.0487 -DE/DX = 0.0 ! ! A9 A(3,2,7) 123.2835 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.4123 -DE/DX = 0.0 ! ! A11 A(2,3,5) 108.1777 -DE/DX = 0.0 ! ! A12 A(2,3,6) 109.8103 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.3573 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.0126 -DE/DX = 0.0 ! ! A15 A(5,3,6) 105.6088 -DE/DX = 0.0 ! ! A16 A(2,7,8) 121.5371 -DE/DX = 0.0 ! ! A17 A(2,7,12) 121.6412 -DE/DX = 0.0 ! ! A18 A(8,7,12) 116.8217 -DE/DX = 0.0 ! ! A19 A(7,8,9) 121.7308 -DE/DX = 0.0 ! ! A20 A(7,8,18) 120.0388 -DE/DX = 0.0 ! ! A21 A(9,8,18) 118.2255 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.5716 -DE/DX = 0.0 ! ! A23 A(8,9,17) 120.582 -DE/DX = 0.0 ! ! A24 A(10,9,17) 119.846 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.5132 -DE/DX = 0.0 ! ! A26 A(9,10,15) 122.855 -DE/DX = 0.0 ! ! A27 A(11,10,15) 116.6318 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.5514 -DE/DX = 0.0 ! ! A29 A(10,11,14) 118.6439 -DE/DX = 0.0 ! ! A30 A(12,11,14) 121.8044 -DE/DX = 0.0 ! ! A31 A(7,12,11) 121.8052 -DE/DX = 0.0 ! ! A32 A(7,12,13) 119.9474 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.2423 -DE/DX = 0.0 ! ! A34 A(10,15,16) 112.6917 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -78.7651 -DE/DX = 0.0 ! ! D2 D(19,1,2,7) 101.1166 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 36.2565 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) -143.8618 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 160.0361 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) -20.0822 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 162.1318 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -76.3349 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 38.4553 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -17.7495 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 103.7838 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -141.426 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 177.9511 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) -2.0621 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -2.1785 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) 177.8082 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) -179.6265 -DE/DX = 0.0 ! ! D18 D(2,7,8,18) -0.4492 -DE/DX = 0.0 ! ! D19 D(12,7,8,9) 0.3861 -DE/DX = 0.0 ! ! D20 D(12,7,8,18) 179.5635 -DE/DX = 0.0 ! ! D21 D(2,7,12,11) -179.6212 -DE/DX = 0.0 ! ! D22 D(2,7,12,13) -0.4538 -DE/DX = 0.0 ! ! D23 D(8,7,12,11) 0.3662 -DE/DX = 0.0 ! ! D24 D(8,7,12,13) 179.5335 -DE/DX = 0.0 ! ! D25 D(7,8,9,10) -0.736 -DE/DX = 0.0 ! ! D26 D(7,8,9,17) 179.4618 -DE/DX = 0.0 ! ! D27 D(18,8,9,10) -179.9277 -DE/DX = 0.0 ! ! D28 D(18,8,9,17) 0.2701 -DE/DX = 0.0 ! ! D29 D(8,9,10,11) 0.3589 -DE/DX = 0.0 ! ! D30 D(8,9,10,15) -179.6304 -DE/DX = 0.0 ! ! D31 D(17,9,10,11) -179.8374 -DE/DX = 0.0 ! ! D32 D(17,9,10,15) 0.1733 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) 0.3738 -DE/DX = 0.0 ! ! D34 D(9,10,11,14) -179.8278 -DE/DX = 0.0 ! ! D35 D(15,10,11,12) -179.6362 -DE/DX = 0.0 ! ! D36 D(15,10,11,14) 0.1622 -DE/DX = 0.0 ! ! D37 D(9,10,15,16) -0.1806 -DE/DX = 0.0 ! ! D38 D(11,10,15,16) 179.8297 -DE/DX = 0.0 ! ! D39 D(10,11,12,7) -0.7332 -DE/DX = 0.0 ! ! D40 D(10,11,12,13) -179.9142 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) 179.4749 -DE/DX = 0.0 ! ! D42 D(14,11,12,13) 0.2939 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015827 0.007801 -0.013472 2 6 0 -0.020727 0.035193 1.474982 3 6 0 1.327622 0.061062 2.105520 4 1 0 1.350910 0.381423 3.141927 5 1 0 1.753012 -0.949761 2.046287 6 1 0 1.997539 0.696692 1.521286 7 6 0 -1.210622 0.038852 2.208300 8 6 0 -1.208039 0.021861 3.641494 9 6 0 -2.367608 0.017796 4.361420 10 6 0 -3.607539 0.046353 3.685857 11 6 0 -3.654789 0.071349 2.275148 12 6 0 -2.492443 0.060061 1.563264 13 1 0 -2.553200 0.081083 0.485267 14 1 0 -4.621087 0.095765 1.788890 15 8 0 -4.769031 0.051474 4.318051 16 1 0 -4.670172 0.030820 5.281809 17 1 0 -2.343978 -0.003900 5.444959 18 1 0 -0.272359 -0.001548 4.180155 19 1 0 0.216832 1.027407 -0.369512 20 1 0 0.858653 -0.596873 -0.355523 21 1 0 -0.891836 -0.345925 -0.491789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489155 0.000000 3 C 2.492744 1.488722 0.000000 4 H 3.446532 2.186314 1.085040 0.000000 5 H 2.859606 2.107765 1.098284 1.770356 0.000000 6 H 2.599469 2.124412 1.092769 1.773133 1.745345 7 C 2.537994 1.397719 2.540421 2.747810 3.128375 8 C 3.854455 2.470559 2.964849 2.631933 3.500936 9 C 4.982022 3.720172 4.329628 3.930237 4.824470 10 C 5.178350 4.213469 5.182036 4.999435 5.693500 11 C 4.326112 3.721287 4.985308 5.089644 5.508117 12 C 2.963148 2.473417 3.858360 4.167351 4.390551 13 H 2.618017 2.719386 4.205520 4.731820 4.694985 14 H 4.975662 4.611455 5.957230 6.130013 6.464403 15 O 6.454368 5.534411 6.485720 6.240659 6.978569 16 H 7.071005 6.009100 6.786992 6.399644 7.258611 17 H 5.946704 4.599972 4.963539 4.370885 5.406566 18 H 4.203528 2.717100 2.620681 1.964583 3.091056 19 H 1.098529 2.107862 2.879837 3.746149 3.479242 20 H 1.092238 2.126867 2.590278 3.664905 2.587102 21 H 1.085247 2.184553 3.440588 4.331609 3.715060 6 7 8 9 10 6 H 0.000000 7 C 3.346198 0.000000 8 C 3.902103 1.433297 0.000000 9 C 5.251835 2.444378 1.364885 0.000000 10 C 6.043610 2.815749 2.400036 1.412314 0.000000 11 C 5.736565 2.445297 2.802845 2.451986 1.411722 12 C 4.535086 1.435126 2.443398 2.801258 2.397714 13 H 4.707605 2.184752 3.431433 3.881109 3.369957 14 H 6.651236 3.436628 3.884134 3.420841 2.151326 15 O 7.350148 4.136845 3.624814 2.402051 1.322406 16 H 7.683963 4.627635 3.831068 2.479735 1.917418 17 H 5.893625 3.429619 2.131551 1.084014 2.166461 18 H 3.565048 2.184074 1.079907 2.103164 3.371951 19 H 2.618283 3.108052 4.373734 5.484557 5.659886 20 H 2.548094 3.355478 4.542046 5.747706 6.057505 21 H 3.672603 2.745935 4.161643 5.085649 4.998165 11 12 13 14 15 11 C 0.000000 12 C 1.363068 0.000000 13 H 2.101729 1.079912 0.000000 14 H 1.082023 2.140866 2.444545 0.000000 15 O 2.327098 3.573763 4.427303 2.533871 0.000000 16 H 3.173745 4.309401 5.243177 3.493867 0.969035 17 H 3.430976 3.885061 4.964830 4.308364 2.674673 18 H 3.882679 3.432301 4.342955 4.963774 4.499099 19 H 4.785156 3.465768 3.049468 5.378858 6.912635 20 H 5.266698 3.917033 3.578728 5.925015 7.343941 21 H 3.932425 2.636287 1.974109 4.393620 6.190729 16 17 18 19 20 16 H 0.000000 17 H 2.332167 0.000000 18 H 4.533811 2.427208 0.000000 19 H 7.537468 6.436569 4.690152 0.000000 20 H 7.920947 6.652372 4.712321 1.746544 0.000000 21 H 6.910296 6.121330 4.725400 1.769220 1.773628 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.832636 -1.238485 -0.034495 2 6 0 -2.015175 0.005793 -0.001131 3 6 0 -2.826813 1.253299 0.034434 4 1 0 -2.298315 2.143540 0.359201 5 1 0 -3.221582 1.434096 -0.974376 6 1 0 -3.702816 1.107169 0.671151 7 6 0 -0.617469 -0.000218 -0.000690 8 6 0 0.137467 1.218096 -0.011732 9 6 0 1.502333 1.216784 -0.018910 10 6 0 2.198256 -0.012016 0.000334 11 6 0 1.493140 -1.234888 0.019239 12 6 0 0.130131 -1.225184 0.011112 13 1 0 -0.387750 -2.172678 0.027351 14 1 0 2.056736 -2.158377 0.036563 15 8 0 3.518425 -0.088891 0.001968 16 1 0 3.943602 0.781737 -0.014175 17 1 0 2.054663 2.149375 -0.035994 18 1 0 -0.372445 2.169897 -0.027992 19 1 0 -3.189079 -1.441005 0.984671 20 1 0 -3.730321 -1.079841 -0.636141 21 1 0 -2.315489 -2.121877 -0.394963 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4242530 0.7875063 0.6453748 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34535 -10.43905 -10.41322 -10.36851 -10.36558 Alpha occ. eigenvalues -- -10.36432 -10.35301 -10.34590 -10.33369 -10.33296 Alpha occ. eigenvalues -- -1.26312 -1.04966 -0.99500 -0.94067 -0.91347 Alpha occ. eigenvalues -- -0.87173 -0.82703 -0.79739 -0.74213 -0.73307 Alpha occ. eigenvalues -- -0.67340 -0.65554 -0.62498 -0.61521 -0.60997 Alpha occ. eigenvalues -- -0.60037 -0.59438 -0.57675 -0.55630 -0.55567 Alpha occ. eigenvalues -- -0.54402 -0.54101 -0.52607 -0.50747 -0.44267 Alpha occ. eigenvalues -- -0.42590 Alpha virt. eigenvalues -- -0.27895 -0.18586 -0.14913 -0.13325 -0.12532 Alpha virt. eigenvalues -- -0.10321 -0.09894 -0.08827 -0.08215 -0.07573 Alpha virt. eigenvalues -- -0.06501 -0.05574 -0.05435 -0.04925 -0.04781 Alpha virt. eigenvalues -- -0.04353 -0.03442 -0.01957 -0.01450 -0.01399 Alpha virt. eigenvalues -- -0.00500 0.00356 0.00925 0.01615 0.01688 Alpha virt. eigenvalues -- 0.01949 0.02156 0.02569 0.02997 0.03563 Alpha virt. eigenvalues -- 0.04427 0.05306 0.05966 0.06155 0.07314 Alpha virt. eigenvalues -- 0.07496 0.07837 0.08641 0.09152 0.09481 Alpha virt. eigenvalues -- 0.09965 0.10170 0.10781 0.11332 0.12064 Alpha virt. eigenvalues -- 0.12427 0.13217 0.13527 0.14862 0.15198 Alpha virt. eigenvalues -- 0.15612 0.16182 0.16556 0.17410 0.17844 Alpha virt. eigenvalues -- 0.19369 0.19833 0.20468 0.22081 0.22486 Alpha virt. eigenvalues -- 0.24041 0.26283 0.28388 0.29746 0.30614 Alpha virt. eigenvalues -- 0.31761 0.33083 0.34537 0.35081 0.36433 Alpha virt. eigenvalues -- 0.37248 0.37517 0.38006 0.38254 0.38563 Alpha virt. eigenvalues -- 0.39666 0.40206 0.40824 0.41465 0.42654 Alpha virt. eigenvalues -- 0.43399 0.44319 0.45189 0.45502 0.45975 Alpha virt. eigenvalues -- 0.46927 0.47895 0.48240 0.50878 0.52102 Alpha virt. eigenvalues -- 0.52215 0.52585 0.53506 0.54167 0.55754 Alpha virt. eigenvalues -- 0.56074 0.57602 0.58414 0.59112 0.59203 Alpha virt. eigenvalues -- 0.60583 0.61854 0.62172 0.64468 0.66950 Alpha virt. eigenvalues -- 0.66995 0.68382 0.68646 0.69205 0.70292 Alpha virt. eigenvalues -- 0.70699 0.73551 0.74212 0.76409 0.77494 Alpha virt. eigenvalues -- 0.78150 0.83457 0.85751 0.86925 0.88298 Alpha virt. eigenvalues -- 0.88960 0.90004 0.90416 0.90898 0.93437 Alpha virt. eigenvalues -- 0.94386 0.97403 0.99029 0.99685 1.00627 Alpha virt. eigenvalues -- 1.01225 1.05080 1.06117 1.07506 1.08176 Alpha virt. eigenvalues -- 1.11336 1.12481 1.13716 1.14897 1.15226 Alpha virt. eigenvalues -- 1.17672 1.18532 1.18823 1.22003 1.22964 Alpha virt. eigenvalues -- 1.23765 1.24607 1.31472 1.32747 1.34260 Alpha virt. eigenvalues -- 1.35221 1.37886 1.38549 1.43281 1.44286 Alpha virt. eigenvalues -- 1.45929 1.48196 1.52395 1.54876 1.55941 Alpha virt. eigenvalues -- 1.57366 1.58540 1.61399 1.63191 1.67273 Alpha virt. eigenvalues -- 1.69440 1.70647 1.71643 1.75558 1.77869 Alpha virt. eigenvalues -- 1.79575 1.81453 1.82612 1.85426 1.86072 Alpha virt. eigenvalues -- 1.94519 2.00330 2.02206 2.05307 2.06356 Alpha virt. eigenvalues -- 2.09570 2.13388 2.15459 2.16385 2.19832 Alpha virt. eigenvalues -- 2.20489 2.20940 2.21594 2.23489 2.26644 Alpha virt. eigenvalues -- 2.31944 2.38790 2.41014 2.43055 2.45962 Alpha virt. eigenvalues -- 2.47278 2.49382 2.50791 2.53010 2.53779 Alpha virt. eigenvalues -- 2.55784 2.58554 2.60323 2.61205 2.64679 Alpha virt. eigenvalues -- 2.64880 2.66530 2.68602 2.69834 2.70888 Alpha virt. eigenvalues -- 2.74814 2.78947 2.82916 2.84867 2.86687 Alpha virt. eigenvalues -- 2.89371 2.91076 2.93362 2.93594 2.94793 Alpha virt. eigenvalues -- 2.97132 3.00625 3.01194 3.04630 3.10440 Alpha virt. eigenvalues -- 3.10681 3.11598 3.14170 3.14326 3.16580 Alpha virt. eigenvalues -- 3.17385 3.19214 3.21344 3.23433 3.24221 Alpha virt. eigenvalues -- 3.27044 3.30169 3.31302 3.31894 3.33272 Alpha virt. eigenvalues -- 3.35595 3.35785 3.38596 3.39269 3.40061 Alpha virt. eigenvalues -- 3.40663 3.43254 3.44339 3.45927 3.48740 Alpha virt. eigenvalues -- 3.49748 3.53502 3.53828 3.55900 3.58033 Alpha virt. eigenvalues -- 3.59715 3.61002 3.61340 3.63985 3.67167 Alpha virt. eigenvalues -- 3.72941 3.75268 3.76943 3.78364 3.80909 Alpha virt. eigenvalues -- 3.89084 3.90573 3.99248 3.99941 4.04860 Alpha virt. eigenvalues -- 4.08404 4.10544 4.14510 4.17925 4.30604 Alpha virt. eigenvalues -- 4.38621 4.46073 4.57397 4.58880 4.83301 Alpha virt. eigenvalues -- 4.88394 5.06784 5.39540 5.87022 6.65884 Alpha virt. eigenvalues -- 6.77845 6.86343 7.12022 7.15563 23.49904 Alpha virt. eigenvalues -- 23.73398 23.78314 23.84861 23.86283 23.89668 Alpha virt. eigenvalues -- 23.92891 24.05102 24.08617 49.81108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.851655 0.103249 -0.265700 -0.003858 0.005364 -0.006212 2 C 0.103249 9.533313 -0.324555 -0.014220 0.058439 -0.039119 3 C -0.265700 -0.324555 5.878451 0.408185 0.335862 0.354364 4 H -0.003858 -0.014220 0.408185 0.522373 -0.016477 -0.023257 5 H 0.005364 0.058439 0.335862 -0.016477 0.481234 -0.021311 6 H -0.006212 -0.039119 0.354364 -0.023257 -0.021311 0.500517 7 C -0.031307 -3.489818 0.341234 -0.072312 -0.033410 0.047542 8 C -0.298784 -0.305467 0.195230 0.031981 -0.019908 0.005603 9 C -0.048450 0.816059 -0.101239 0.034729 -0.007148 0.004521 10 C -0.028111 -0.634061 0.039745 -0.001102 -0.000894 0.000454 11 C -0.003812 0.869011 -0.093024 0.000841 0.002619 -0.000709 12 C 0.193949 -1.346981 -0.136247 -0.016690 0.012465 0.000172 13 H -0.003162 0.015092 -0.001697 0.000027 0.000002 -0.000033 14 H 0.000305 -0.003593 0.000035 -0.000000 -0.000000 -0.000000 15 O -0.000065 0.026669 -0.000410 0.000002 -0.000001 -0.000000 16 H 0.000189 0.001175 -0.000212 0.000001 -0.000000 -0.000000 17 H 0.000830 0.004585 -0.000514 0.000065 -0.000001 -0.000002 18 H -0.002814 -0.000796 -0.001303 0.003630 -0.000221 0.000207 19 H 0.344090 0.060351 0.006167 -0.000375 0.000241 0.001066 20 H 0.346714 -0.045750 -0.005231 0.000656 0.001181 -0.002321 21 H 0.423981 -0.014418 -0.013118 -0.000316 -0.000350 0.000638 7 8 9 10 11 12 1 C -0.031307 -0.298784 -0.048450 -0.028111 -0.003812 0.193949 2 C -3.489818 -0.305467 0.816059 -0.634061 0.869011 -1.346981 3 C 0.341234 0.195230 -0.101239 0.039745 -0.093024 -0.136247 4 H -0.072312 0.031981 0.034729 -0.001102 0.000841 -0.016690 5 H -0.033410 -0.019908 -0.007148 -0.000894 0.002619 0.012465 6 H 0.047542 0.005603 0.004521 0.000454 -0.000709 0.000172 7 C 8.607639 0.255378 -0.619867 -0.190383 -0.326229 0.863748 8 C 0.255378 6.320975 -0.614594 0.498742 -0.702265 0.771319 9 C -0.619867 -0.614594 7.060797 -0.097154 0.277276 -1.119289 10 C -0.190383 0.498742 -0.097154 5.724989 -0.449108 0.844608 11 C -0.326229 -0.702265 0.277276 -0.449108 7.054621 -1.139116 12 C 0.863748 0.771319 -1.119289 0.844608 -1.139116 7.424996 13 H -0.071104 0.011768 -0.001280 0.013857 -0.035725 0.410918 14 H 0.026223 -0.016651 0.014114 -0.073824 0.468816 -0.059212 15 O 0.015534 -0.022021 -0.045591 0.425848 -0.177435 -0.083875 16 H 0.005956 -0.008829 -0.035809 -0.027012 0.053638 0.003698 17 H 0.032355 0.052693 0.438751 -0.154159 -0.019806 -0.006054 18 H -0.065243 0.397115 -0.015899 0.021041 -0.003286 0.009541 19 H -0.039077 0.015930 0.002485 -0.000994 -0.008355 -0.026938 20 H 0.059908 -0.001718 -0.000802 0.000506 0.004057 0.009427 21 H -0.070917 -0.010726 0.002947 -0.001346 0.040878 0.010581 13 14 15 16 17 18 1 C -0.003162 0.000305 -0.000065 0.000189 0.000830 -0.002814 2 C 0.015092 -0.003593 0.026669 0.001175 0.004585 -0.000796 3 C -0.001697 0.000035 -0.000410 -0.000212 -0.000514 -0.001303 4 H 0.000027 -0.000000 0.000002 0.000001 0.000065 0.003630 5 H 0.000002 -0.000000 -0.000001 -0.000000 -0.000001 -0.000221 6 H -0.000033 -0.000000 -0.000000 -0.000000 -0.000002 0.000207 7 C -0.071104 0.026223 0.015534 0.005956 0.032355 -0.065243 8 C 0.011768 -0.016651 -0.022021 -0.008829 0.052693 0.397115 9 C -0.001280 0.014114 -0.045591 -0.035809 0.438751 -0.015899 10 C 0.013857 -0.073824 0.425848 -0.027012 -0.154159 0.021041 11 C -0.035725 0.468816 -0.177435 0.053638 -0.019806 -0.003286 12 C 0.410918 -0.059212 -0.083875 0.003698 -0.006054 0.009541 13 H 0.539759 -0.005586 -0.000473 0.000042 0.000079 -0.000352 14 H -0.005586 0.502886 0.005134 -0.000246 -0.000244 0.000078 15 O -0.000473 0.005134 7.903114 0.276327 -0.002933 -0.000473 16 H 0.000042 -0.000246 0.276327 0.414051 0.008734 -0.000100 17 H 0.000079 -0.000244 -0.002933 0.008734 0.531465 -0.006374 18 H -0.000352 0.000078 -0.000473 -0.000100 -0.006374 0.541974 19 H -0.000195 -0.000000 -0.000001 -0.000000 -0.000001 0.000005 20 H 0.000220 -0.000002 -0.000000 0.000000 -0.000000 -0.000032 21 H 0.003445 0.000037 0.000002 0.000000 -0.000000 0.000024 19 20 21 1 C 0.344090 0.346714 0.423981 2 C 0.060351 -0.045750 -0.014418 3 C 0.006167 -0.005231 -0.013118 4 H -0.000375 0.000656 -0.000316 5 H 0.000241 0.001181 -0.000350 6 H 0.001066 -0.002321 0.000638 7 C -0.039077 0.059908 -0.070917 8 C 0.015930 -0.001718 -0.010726 9 C 0.002485 -0.000802 0.002947 10 C -0.000994 0.000506 -0.001346 11 C -0.008355 0.004057 0.040878 12 C -0.026938 0.009427 0.010581 13 H -0.000195 0.000220 0.003445 14 H -0.000000 -0.000002 0.000037 15 O -0.000001 -0.000000 0.000002 16 H -0.000000 0.000000 0.000000 17 H -0.000001 -0.000000 -0.000000 18 H 0.000005 -0.000032 0.000024 19 H 0.478272 -0.020381 -0.016472 20 H -0.020381 0.500484 -0.023213 21 H -0.016472 -0.023213 0.519149 Mulliken charges: 1 1 C -0.578052 2 C 0.730837 3 C -0.616024 4 H 0.146119 5 H 0.202315 6 H 0.177880 7 C 0.754149 8 C -0.555772 9 C 0.055443 10 C 0.088358 11 C 0.187112 12 C -0.621017 13 H 0.124398 14 H 0.141731 15 O -0.319353 16 H 0.308398 17 H 0.120531 18 H 0.123276 19 H 0.204182 20 H 0.176296 21 H 0.149193 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048381 2 C 0.730837 3 C -0.089710 7 C 0.754149 8 C -0.432496 9 C 0.175974 10 C 0.088358 11 C 0.328843 12 C -0.496619 15 O -0.010956 Electronic spatial extent (au): = 1711.9942 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4782 Y= 1.4093 Z= -0.0183 Tot= 2.0424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8763 YY= -43.3031 ZZ= -59.4246 XY= 6.2790 XZ= -0.1404 YZ= -0.3427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.3250 YY= -2.1017 ZZ= -18.2233 XY= 6.2790 XZ= -0.1404 YZ= -0.3427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6713 YYY= 0.5159 ZZZ= 0.0621 XYY= 5.7437 XXY= 26.8789 XXZ= -0.4493 XZZ= -2.6339 YZZ= 0.0436 YYZ= -0.0139 XYZ= 0.6696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1220.4555 YYYY= -406.7890 ZZZZ= -75.0094 XXXY= 112.3433 XXXZ= -2.0236 YYYX= 4.4702 YYYZ= 1.1071 ZZZX= -0.2467 ZZZY= -2.3432 XXYY= -283.1916 XXZZ= -279.5709 YYZZ= -94.6251 XXYZ= -4.3486 YYXZ= -0.0777 ZZXY= 0.7772 N-N= 4.946001641941D+02 E-N=-1.964047794848D+03 KE= 4.228703790477D+02 B after Tr= 0.028823 -0.038406 0.013933 Rot= 0.999982 0.000906 0.001916 0.005623 Ang= 0.69 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 C,8,B8,7,A7,2,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,7,B11,8,A10,9,D9,0 H,12,B12,7,A11,8,D10,0 H,11,B13,12,A12,7,D11,0 O,10,B14,11,A13,12,D12,0 H,15,B15,10,A14,11,D13,0 H,9,B16,10,A15,11,D14,0 H,8,B17,7,A16,12,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.48915506 B2=1.48872166 B3=1.0850404 B4=1.09828408 B5=1.0927692 B6=1.39771947 B7=1.4332965 B8=1.36488506 B9=1.41231354 B10=1.41172201 B11=1.43512591 B12=1.0799117 B13=1.08202296 B14=1.32240641 B15=0.96903537 B16=1.08401441 B17=1.0799074 B18=1.09852864 B19=1.09223808 B20=1.08524677 A1=113.66768674 A2=115.41229806 A3=108.17774519 A4=109.81029657 A5=123.04869556 A6=121.53707644 A7=121.730789 A8=119.57164505 A9=120.51319876 A10=116.82174759 A11=119.94744572 A12=121.80443476 A13=116.6317516 A14=112.69168073 A15=119.84601059 A16=120.03877968 A17=108.14192879 A18=110.00743818 A19=115.21414449 D1=162.13180553 D2=-76.33489331 D3=38.45530179 D4=179.8816635 D5=177.95113161 D6=-179.62654568 D7=-0.73597626 D8=0.35894865 D9=0.38611875 D10=179.53351991 D11=179.47494947 D12=-179.6362161 D13=179.82966242 D14=-179.83736843 D15=179.56347961 D16=-78.76511324 D17=36.25654861 D18=160.0361036 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H11O1(1+)\BESSELMAN\0 6-Jan-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C9H11 O(+1) BPA electrophile 1 C1\\1,1\C,0.0158270534,0.0078005977,-0.013472 3626\C,-0.0207268293,0.0351931493,1.4749819576\C,1.3276221407,0.061062 306,2.1055198423\H,1.3509104258,0.3814230237,3.1419267769\H,1.75301213 46,-0.9497605075,2.046287071\H,1.9975394788,0.6966924821,1.5212856767\ C,-1.2106220199,0.0388515016,2.2083002851\C,-1.2080385019,0.0218605655 ,3.6414937473\C,-2.3676079187,0.0177955138,4.3614197682\C,-3.607539147 2,0.0463532709,3.6858573856\C,-3.6547889627,0.0713489246,2.2751477378\ C,-2.4924426871,0.0600612222,1.5632636148\H,-2.5532001959,0.0810832479 ,0.4852673817\H,-4.6210865738,0.0957653301,1.7888901315\O,-4.769031291 2,0.0514739525,4.3180507873\H,-4.6701715511,0.0308201838,5.2818089067\ H,-2.3439777789,-0.003900109,5.4449594155\H,-0.272359006,-0.0015475925 ,4.1801549876\H,0.2168319702,1.0274072943,-0.3695122251\H,0.8586532231 ,-0.5968726281,-0.3555225802\H,-0.8918358069,-0.3459252205,-0.49178891 61\\Version=ES64L-G16RevC.01\State=1-A\HF=-424.6792169\RMSD=4.525e-09\ RMSF=4.063e-06\Dipole=0.7866644,-0.0120044,0.1634729\Quadrupole=6.2686 233,-13.5453338,7.2767105,-0.1105568,-9.5433936,-0.3075491\PG=C01 [X(C 9H11O1)]\\@ The archive entry for this job was punched. IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 2 hours 17 minutes 4.8 seconds. Elapsed time: 0 days 2 hours 17 minutes 47.1 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 6 00:07:43 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.chk" -------------------------------- C9H11O(+1) BPA electrophile 1 C1 -------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0158270534,0.0078005977,-0.0134723626 C,0,-0.0207268293,0.0351931493,1.4749819576 C,0,1.3276221407,0.061062306,2.1055198423 H,0,1.3509104258,0.3814230237,3.1419267769 H,0,1.7530121346,-0.9497605075,2.046287071 H,0,1.9975394788,0.6966924821,1.5212856767 C,0,-1.2106220199,0.0388515016,2.2083002851 C,0,-1.2080385019,0.0218605655,3.6414937473 C,0,-2.3676079187,0.0177955138,4.3614197682 C,0,-3.6075391472,0.0463532709,3.6858573856 C,0,-3.6547889627,0.0713489246,2.2751477378 C,0,-2.4924426871,0.0600612222,1.5632636148 H,0,-2.5532001959,0.0810832479,0.4852673817 H,0,-4.6210865738,0.0957653301,1.7888901315 O,0,-4.7690312912,0.0514739525,4.3180507873 H,0,-4.6701715511,0.0308201838,5.2818089067 H,0,-2.3439777789,-0.003900109,5.4449594155 H,0,-0.272359006,-0.0015475925,4.1801549876 H,0,0.2168319702,1.0274072943,-0.3695122251 H,0,0.8586532231,-0.5968726281,-0.3555225802 H,0,-0.8918358069,-0.3459252205,-0.4917889161 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.0985 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0922 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0852 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4887 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3977 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.085 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0983 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0928 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.4333 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.4351 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3649 calculate D2E/DX2 analytically ! ! R13 R(8,18) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4123 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.084 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4117 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.3224 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3631 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.082 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0799 calculate D2E/DX2 analytically ! ! R21 R(15,16) 0.969 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 108.1419 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 110.0074 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 115.2141 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 105.7323 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 108.2227 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 109.0815 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.6677 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 123.0487 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 123.2835 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.4123 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 108.1777 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 109.8103 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 108.3573 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.0126 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 105.6088 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 121.5371 calculate D2E/DX2 analytically ! ! A17 A(2,7,12) 121.6412 calculate D2E/DX2 analytically ! ! A18 A(8,7,12) 116.8217 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 121.7308 calculate D2E/DX2 analytically ! ! A20 A(7,8,18) 120.0388 calculate D2E/DX2 analytically ! ! A21 A(9,8,18) 118.2255 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 119.5716 calculate D2E/DX2 analytically ! ! A23 A(8,9,17) 120.582 calculate D2E/DX2 analytically ! ! A24 A(10,9,17) 119.846 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.5132 calculate D2E/DX2 analytically ! ! A26 A(9,10,15) 122.855 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 116.6318 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 119.5514 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 118.6439 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 121.8044 calculate D2E/DX2 analytically ! ! A31 A(7,12,11) 121.8052 calculate D2E/DX2 analytically ! ! A32 A(7,12,13) 119.9474 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.2423 calculate D2E/DX2 analytically ! ! A34 A(10,15,16) 112.6917 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) -78.7651 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,7) 101.1166 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 36.2565 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,7) -143.8618 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) 160.0361 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,7) -20.0822 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 162.1318 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -76.3349 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 38.4553 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -17.7495 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 103.7838 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -141.426 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 177.9511 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,12) -2.0621 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) -2.1785 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,12) 177.8082 calculate D2E/DX2 analytically ! ! D17 D(2,7,8,9) -179.6265 calculate D2E/DX2 analytically ! ! D18 D(2,7,8,18) -0.4492 calculate D2E/DX2 analytically ! ! D19 D(12,7,8,9) 0.3861 calculate D2E/DX2 analytically ! ! D20 D(12,7,8,18) 179.5635 calculate D2E/DX2 analytically ! ! D21 D(2,7,12,11) -179.6212 calculate D2E/DX2 analytically ! ! D22 D(2,7,12,13) -0.4538 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,11) 0.3662 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,13) 179.5335 calculate D2E/DX2 analytically ! ! D25 D(7,8,9,10) -0.736 calculate D2E/DX2 analytically ! ! D26 D(7,8,9,17) 179.4618 calculate D2E/DX2 analytically ! ! D27 D(18,8,9,10) -179.9277 calculate D2E/DX2 analytically ! ! D28 D(18,8,9,17) 0.2701 calculate D2E/DX2 analytically ! ! D29 D(8,9,10,11) 0.3589 calculate D2E/DX2 analytically ! ! D30 D(8,9,10,15) -179.6304 calculate D2E/DX2 analytically ! ! D31 D(17,9,10,11) -179.8374 calculate D2E/DX2 analytically ! ! D32 D(17,9,10,15) 0.1733 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,12) 0.3738 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,14) -179.8278 calculate D2E/DX2 analytically ! ! D35 D(15,10,11,12) -179.6362 calculate D2E/DX2 analytically ! ! D36 D(15,10,11,14) 0.1622 calculate D2E/DX2 analytically ! ! D37 D(9,10,15,16) -0.1806 calculate D2E/DX2 analytically ! ! D38 D(11,10,15,16) 179.8297 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,7) -0.7332 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,13) -179.9142 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,7) 179.4749 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,13) 0.2939 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 0.015827 0.007801 -0.013472 2 6 0 -0.020727 0.035193 1.474982 3 6 0 1.327622 0.061062 2.105520 4 1 0 1.350910 0.381423 3.141927 5 1 0 1.753012 -0.949761 2.046287 6 1 0 1.997539 0.696692 1.521286 7 6 0 -1.210622 0.038852 2.208300 8 6 0 -1.208039 0.021861 3.641494 9 6 0 -2.367608 0.017796 4.361420 10 6 0 -3.607539 0.046353 3.685857 11 6 0 -3.654789 0.071349 2.275148 12 6 0 -2.492443 0.060061 1.563264 13 1 0 -2.553200 0.081083 0.485267 14 1 0 -4.621087 0.095765 1.788890 15 8 0 -4.769031 0.051474 4.318051 16 1 0 -4.670172 0.030820 5.281809 17 1 0 -2.343978 -0.003900 5.444959 18 1 0 -0.272359 -0.001548 4.180155 19 1 0 0.216832 1.027407 -0.369512 20 1 0 0.858653 -0.596873 -0.355523 21 1 0 -0.891836 -0.345925 -0.491789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489155 0.000000 3 C 2.492744 1.488722 0.000000 4 H 3.446532 2.186314 1.085040 0.000000 5 H 2.859606 2.107765 1.098284 1.770356 0.000000 6 H 2.599469 2.124412 1.092769 1.773133 1.745345 7 C 2.537994 1.397719 2.540421 2.747810 3.128375 8 C 3.854455 2.470559 2.964849 2.631933 3.500936 9 C 4.982022 3.720172 4.329628 3.930237 4.824470 10 C 5.178350 4.213469 5.182036 4.999435 5.693500 11 C 4.326112 3.721287 4.985308 5.089644 5.508117 12 C 2.963148 2.473417 3.858360 4.167351 4.390551 13 H 2.618017 2.719386 4.205520 4.731820 4.694985 14 H 4.975662 4.611455 5.957230 6.130013 6.464403 15 O 6.454368 5.534411 6.485720 6.240659 6.978569 16 H 7.071005 6.009100 6.786992 6.399644 7.258611 17 H 5.946704 4.599972 4.963539 4.370885 5.406566 18 H 4.203528 2.717100 2.620681 1.964583 3.091056 19 H 1.098529 2.107862 2.879837 3.746149 3.479242 20 H 1.092238 2.126867 2.590278 3.664905 2.587102 21 H 1.085247 2.184553 3.440588 4.331609 3.715060 6 7 8 9 10 6 H 0.000000 7 C 3.346198 0.000000 8 C 3.902103 1.433297 0.000000 9 C 5.251835 2.444378 1.364885 0.000000 10 C 6.043610 2.815749 2.400036 1.412314 0.000000 11 C 5.736565 2.445297 2.802845 2.451986 1.411722 12 C 4.535086 1.435126 2.443398 2.801258 2.397714 13 H 4.707605 2.184752 3.431433 3.881109 3.369957 14 H 6.651236 3.436628 3.884134 3.420841 2.151326 15 O 7.350148 4.136845 3.624814 2.402051 1.322406 16 H 7.683963 4.627635 3.831068 2.479735 1.917418 17 H 5.893625 3.429619 2.131551 1.084014 2.166461 18 H 3.565048 2.184074 1.079907 2.103164 3.371951 19 H 2.618283 3.108052 4.373734 5.484557 5.659886 20 H 2.548094 3.355478 4.542046 5.747706 6.057505 21 H 3.672603 2.745935 4.161643 5.085649 4.998165 11 12 13 14 15 11 C 0.000000 12 C 1.363068 0.000000 13 H 2.101729 1.079912 0.000000 14 H 1.082023 2.140866 2.444545 0.000000 15 O 2.327098 3.573763 4.427303 2.533871 0.000000 16 H 3.173745 4.309401 5.243177 3.493867 0.969035 17 H 3.430976 3.885061 4.964830 4.308364 2.674673 18 H 3.882679 3.432301 4.342955 4.963774 4.499099 19 H 4.785156 3.465768 3.049468 5.378858 6.912635 20 H 5.266698 3.917033 3.578728 5.925015 7.343941 21 H 3.932425 2.636287 1.974109 4.393620 6.190729 16 17 18 19 20 16 H 0.000000 17 H 2.332167 0.000000 18 H 4.533811 2.427208 0.000000 19 H 7.537468 6.436569 4.690152 0.000000 20 H 7.920947 6.652372 4.712321 1.746544 0.000000 21 H 6.910296 6.121330 4.725400 1.769220 1.773628 21 21 H 0.000000 Stoichiometry C9H11O(1+) Framework group C1[X(C9H11O)] Deg. of freedom 57 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 -2.832636 -1.238485 -0.034495 2 6 0 -2.015175 0.005793 -0.001131 3 6 0 -2.826813 1.253299 0.034434 4 1 0 -2.298315 2.143540 0.359201 5 1 0 -3.221582 1.434096 -0.974376 6 1 0 -3.702816 1.107169 0.671151 7 6 0 -0.617469 -0.000218 -0.000690 8 6 0 0.137467 1.218096 -0.011732 9 6 0 1.502333 1.216784 -0.018910 10 6 0 2.198256 -0.012016 0.000334 11 6 0 1.493140 -1.234888 0.019239 12 6 0 0.130131 -1.225184 0.011112 13 1 0 -0.387750 -2.172678 0.027351 14 1 0 2.056736 -2.158377 0.036563 15 8 0 3.518425 -0.088891 0.001968 16 1 0 3.943602 0.781737 -0.014175 17 1 0 2.054663 2.149375 -0.035994 18 1 0 -0.372445 2.169897 -0.027992 19 1 0 -3.189079 -1.441005 0.984671 20 1 0 -3.730321 -1.079841 -0.636141 21 1 0 -2.315489 -2.121877 -0.394963 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4242530 0.7875063 0.6453748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 356 symmetry adapted cartesian basis functions of A symmetry. There are 336 symmetry adapted basis functions of A symmetry. 336 basis functions, 508 primitive gaussians, 356 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.6001641941 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 336 RedAO= T EigKep= 1.08D-06 NBF= 336 NBsUse= 335 1.00D-06 EigRej= 7.95D-07 NBFU= 335 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199180/Gau-1615894.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) = -424.679216878 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 335 NBasis= 336 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 335 NOA= 36 NOB= 36 NVA= 299 NVB= 299 **** Warning!!: The largest alpha MO coefficient is 0.20792395D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.63D-14 1.52D-09 XBig12= 4.27D+02 1.87D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.63D-14 1.52D-09 XBig12= 1.03D+02 1.63D+00. 63 vectors produced by pass 2 Test12= 1.63D-14 1.52D-09 XBig12= 1.18D+00 1.63D-01. 63 vectors produced by pass 3 Test12= 1.63D-14 1.52D-09 XBig12= 3.91D-03 6.66D-03. 63 vectors produced by pass 4 Test12= 1.63D-14 1.52D-09 XBig12= 7.28D-06 2.41D-04. 53 vectors produced by pass 5 Test12= 1.63D-14 1.52D-09 XBig12= 8.80D-09 8.51D-06. 11 vectors produced by pass 6 Test12= 1.63D-14 1.52D-09 XBig12= 1.25D-11 7.11D-07. 3 vectors produced by pass 7 Test12= 1.63D-14 1.52D-09 XBig12= 2.03D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 382 with 66 vectors. Isotropic polarizability for W= 0.000000 117.92 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34535 -10.43905 -10.41322 -10.36851 -10.36558 Alpha occ. eigenvalues -- -10.36432 -10.35301 -10.34590 -10.33369 -10.33296 Alpha occ. eigenvalues -- -1.26312 -1.04966 -0.99500 -0.94067 -0.91347 Alpha occ. eigenvalues -- -0.87173 -0.82703 -0.79739 -0.74213 -0.73307 Alpha occ. eigenvalues -- -0.67340 -0.65554 -0.62498 -0.61521 -0.60997 Alpha occ. eigenvalues -- -0.60037 -0.59438 -0.57675 -0.55630 -0.55567 Alpha occ. eigenvalues -- -0.54402 -0.54101 -0.52607 -0.50747 -0.44267 Alpha occ. eigenvalues -- -0.42591 Alpha virt. eigenvalues -- -0.27895 -0.18586 -0.14913 -0.13325 -0.12532 Alpha virt. eigenvalues -- -0.10321 -0.09894 -0.08827 -0.08215 -0.07573 Alpha virt. eigenvalues -- -0.06501 -0.05574 -0.05435 -0.04925 -0.04781 Alpha virt. eigenvalues -- -0.04353 -0.03442 -0.01957 -0.01450 -0.01399 Alpha virt. eigenvalues -- -0.00500 0.00356 0.00925 0.01615 0.01688 Alpha virt. eigenvalues -- 0.01949 0.02156 0.02569 0.02997 0.03563 Alpha virt. eigenvalues -- 0.04427 0.05306 0.05966 0.06155 0.07314 Alpha virt. eigenvalues -- 0.07496 0.07837 0.08641 0.09152 0.09481 Alpha virt. eigenvalues -- 0.09965 0.10170 0.10781 0.11332 0.12064 Alpha virt. eigenvalues -- 0.12427 0.13217 0.13527 0.14862 0.15198 Alpha virt. eigenvalues -- 0.15612 0.16182 0.16556 0.17410 0.17844 Alpha virt. eigenvalues -- 0.19369 0.19833 0.20468 0.22081 0.22486 Alpha virt. eigenvalues -- 0.24041 0.26283 0.28388 0.29746 0.30614 Alpha virt. eigenvalues -- 0.31761 0.33083 0.34537 0.35081 0.36433 Alpha virt. eigenvalues -- 0.37248 0.37517 0.38006 0.38254 0.38563 Alpha virt. eigenvalues -- 0.39666 0.40206 0.40824 0.41465 0.42654 Alpha virt. eigenvalues -- 0.43399 0.44319 0.45189 0.45502 0.45975 Alpha virt. eigenvalues -- 0.46927 0.47895 0.48240 0.50878 0.52102 Alpha virt. eigenvalues -- 0.52215 0.52585 0.53506 0.54167 0.55754 Alpha virt. eigenvalues -- 0.56074 0.57602 0.58414 0.59112 0.59203 Alpha virt. eigenvalues -- 0.60583 0.61854 0.62172 0.64468 0.66950 Alpha virt. eigenvalues -- 0.66995 0.68382 0.68646 0.69205 0.70292 Alpha virt. eigenvalues -- 0.70699 0.73551 0.74212 0.76409 0.77494 Alpha virt. eigenvalues -- 0.78150 0.83457 0.85751 0.86925 0.88298 Alpha virt. eigenvalues -- 0.88960 0.90004 0.90416 0.90898 0.93437 Alpha virt. eigenvalues -- 0.94386 0.97403 0.99029 0.99685 1.00627 Alpha virt. eigenvalues -- 1.01225 1.05080 1.06117 1.07506 1.08176 Alpha virt. eigenvalues -- 1.11336 1.12481 1.13716 1.14897 1.15226 Alpha virt. eigenvalues -- 1.17672 1.18532 1.18823 1.22003 1.22964 Alpha virt. eigenvalues -- 1.23765 1.24607 1.31472 1.32747 1.34260 Alpha virt. eigenvalues -- 1.35221 1.37886 1.38549 1.43281 1.44286 Alpha virt. eigenvalues -- 1.45929 1.48196 1.52395 1.54876 1.55941 Alpha virt. eigenvalues -- 1.57366 1.58540 1.61399 1.63191 1.67273 Alpha virt. eigenvalues -- 1.69440 1.70647 1.71643 1.75558 1.77869 Alpha virt. eigenvalues -- 1.79575 1.81453 1.82612 1.85426 1.86072 Alpha virt. eigenvalues -- 1.94519 2.00330 2.02206 2.05307 2.06356 Alpha virt. eigenvalues -- 2.09570 2.13388 2.15459 2.16385 2.19832 Alpha virt. eigenvalues -- 2.20489 2.20940 2.21594 2.23489 2.26644 Alpha virt. eigenvalues -- 2.31944 2.38790 2.41014 2.43055 2.45962 Alpha virt. eigenvalues -- 2.47278 2.49382 2.50791 2.53010 2.53779 Alpha virt. eigenvalues -- 2.55784 2.58554 2.60323 2.61205 2.64679 Alpha virt. eigenvalues -- 2.64880 2.66530 2.68602 2.69834 2.70888 Alpha virt. eigenvalues -- 2.74814 2.78947 2.82916 2.84867 2.86687 Alpha virt. eigenvalues -- 2.89371 2.91076 2.93362 2.93594 2.94793 Alpha virt. eigenvalues -- 2.97132 3.00625 3.01194 3.04630 3.10440 Alpha virt. eigenvalues -- 3.10681 3.11598 3.14170 3.14326 3.16580 Alpha virt. eigenvalues -- 3.17385 3.19214 3.21344 3.23433 3.24221 Alpha virt. eigenvalues -- 3.27044 3.30169 3.31302 3.31894 3.33272 Alpha virt. eigenvalues -- 3.35595 3.35785 3.38596 3.39269 3.40061 Alpha virt. eigenvalues -- 3.40663 3.43254 3.44339 3.45927 3.48740 Alpha virt. eigenvalues -- 3.49748 3.53502 3.53828 3.55900 3.58033 Alpha virt. eigenvalues -- 3.59715 3.61002 3.61340 3.63985 3.67167 Alpha virt. eigenvalues -- 3.72941 3.75268 3.76943 3.78364 3.80909 Alpha virt. eigenvalues -- 3.89084 3.90573 3.99248 3.99941 4.04860 Alpha virt. eigenvalues -- 4.08404 4.10544 4.14510 4.17925 4.30604 Alpha virt. eigenvalues -- 4.38621 4.46073 4.57397 4.58880 4.83301 Alpha virt. eigenvalues -- 4.88394 5.06784 5.39540 5.87022 6.65884 Alpha virt. eigenvalues -- 6.77845 6.86343 7.12022 7.15563 23.49904 Alpha virt. eigenvalues -- 23.73398 23.78314 23.84861 23.86283 23.89668 Alpha virt. eigenvalues -- 23.92891 24.05102 24.08617 49.81108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.851654 0.103249 -0.265700 -0.003858 0.005364 -0.006212 2 C 0.103249 9.533313 -0.324555 -0.014220 0.058439 -0.039119 3 C -0.265700 -0.324555 5.878451 0.408185 0.335862 0.354364 4 H -0.003858 -0.014220 0.408185 0.522373 -0.016477 -0.023257 5 H 0.005364 0.058439 0.335862 -0.016477 0.481234 -0.021311 6 H -0.006212 -0.039119 0.354364 -0.023257 -0.021311 0.500517 7 C -0.031307 -3.489818 0.341234 -0.072311 -0.033410 0.047542 8 C -0.298784 -0.305466 0.195230 0.031981 -0.019908 0.005603 9 C -0.048450 0.816059 -0.101239 0.034729 -0.007148 0.004521 10 C -0.028111 -0.634061 0.039745 -0.001102 -0.000894 0.000454 11 C -0.003812 0.869011 -0.093024 0.000841 0.002619 -0.000709 12 C 0.193949 -1.346981 -0.136247 -0.016690 0.012465 0.000172 13 H -0.003162 0.015092 -0.001697 0.000027 0.000002 -0.000033 14 H 0.000305 -0.003593 0.000035 -0.000000 -0.000000 -0.000000 15 O -0.000065 0.026669 -0.000410 0.000002 -0.000001 -0.000000 16 H 0.000189 0.001175 -0.000212 0.000001 -0.000000 -0.000000 17 H 0.000830 0.004585 -0.000514 0.000065 -0.000001 -0.000002 18 H -0.002814 -0.000796 -0.001303 0.003630 -0.000221 0.000207 19 H 0.344090 0.060351 0.006167 -0.000375 0.000241 0.001066 20 H 0.346714 -0.045750 -0.005231 0.000656 0.001181 -0.002321 21 H 0.423981 -0.014418 -0.013118 -0.000316 -0.000350 0.000638 7 8 9 10 11 12 1 C -0.031307 -0.298784 -0.048450 -0.028111 -0.003812 0.193949 2 C -3.489818 -0.305466 0.816059 -0.634061 0.869011 -1.346981 3 C 0.341234 0.195230 -0.101239 0.039745 -0.093024 -0.136247 4 H -0.072311 0.031981 0.034729 -0.001102 0.000841 -0.016690 5 H -0.033410 -0.019908 -0.007148 -0.000894 0.002619 0.012465 6 H 0.047542 0.005603 0.004521 0.000454 -0.000709 0.000172 7 C 8.607639 0.255378 -0.619867 -0.190383 -0.326229 0.863748 8 C 0.255378 6.320975 -0.614594 0.498742 -0.702265 0.771319 9 C -0.619867 -0.614594 7.060797 -0.097154 0.277276 -1.119289 10 C -0.190383 0.498742 -0.097154 5.724989 -0.449108 0.844608 11 C -0.326229 -0.702265 0.277276 -0.449108 7.054621 -1.139116 12 C 0.863748 0.771319 -1.119289 0.844608 -1.139116 7.424996 13 H -0.071104 0.011768 -0.001280 0.013857 -0.035725 0.410918 14 H 0.026223 -0.016651 0.014114 -0.073824 0.468816 -0.059212 15 O 0.015534 -0.022021 -0.045591 0.425848 -0.177435 -0.083875 16 H 0.005956 -0.008829 -0.035809 -0.027012 0.053638 0.003698 17 H 0.032355 0.052693 0.438751 -0.154159 -0.019806 -0.006054 18 H -0.065243 0.397115 -0.015899 0.021041 -0.003286 0.009541 19 H -0.039077 0.015930 0.002485 -0.000994 -0.008355 -0.026938 20 H 0.059908 -0.001718 -0.000802 0.000506 0.004057 0.009427 21 H -0.070917 -0.010726 0.002947 -0.001346 0.040878 0.010581 13 14 15 16 17 18 1 C -0.003162 0.000305 -0.000065 0.000189 0.000830 -0.002814 2 C 0.015092 -0.003593 0.026669 0.001175 0.004585 -0.000796 3 C -0.001697 0.000035 -0.000410 -0.000212 -0.000514 -0.001303 4 H 0.000027 -0.000000 0.000002 0.000001 0.000065 0.003630 5 H 0.000002 -0.000000 -0.000001 -0.000000 -0.000001 -0.000221 6 H -0.000033 -0.000000 -0.000000 -0.000000 -0.000002 0.000207 7 C -0.071104 0.026223 0.015534 0.005956 0.032355 -0.065243 8 C 0.011768 -0.016651 -0.022021 -0.008829 0.052693 0.397115 9 C -0.001280 0.014114 -0.045591 -0.035809 0.438751 -0.015899 10 C 0.013857 -0.073824 0.425848 -0.027012 -0.154159 0.021041 11 C -0.035725 0.468816 -0.177435 0.053638 -0.019806 -0.003286 12 C 0.410918 -0.059212 -0.083875 0.003698 -0.006054 0.009541 13 H 0.539759 -0.005586 -0.000473 0.000042 0.000079 -0.000352 14 H -0.005586 0.502886 0.005134 -0.000246 -0.000244 0.000078 15 O -0.000473 0.005134 7.903115 0.276327 -0.002933 -0.000473 16 H 0.000042 -0.000246 0.276327 0.414051 0.008734 -0.000100 17 H 0.000079 -0.000244 -0.002933 0.008734 0.531465 -0.006374 18 H -0.000352 0.000078 -0.000473 -0.000100 -0.006374 0.541974 19 H -0.000195 -0.000000 -0.000001 -0.000000 -0.000001 0.000005 20 H 0.000220 -0.000002 -0.000000 0.000000 -0.000000 -0.000032 21 H 0.003445 0.000037 0.000002 0.000000 -0.000000 0.000024 19 20 21 1 C 0.344090 0.346714 0.423981 2 C 0.060351 -0.045750 -0.014418 3 C 0.006167 -0.005231 -0.013118 4 H -0.000375 0.000656 -0.000316 5 H 0.000241 0.001181 -0.000350 6 H 0.001066 -0.002321 0.000638 7 C -0.039077 0.059908 -0.070917 8 C 0.015930 -0.001718 -0.010726 9 C 0.002485 -0.000802 0.002947 10 C -0.000994 0.000506 -0.001346 11 C -0.008355 0.004057 0.040878 12 C -0.026938 0.009427 0.010581 13 H -0.000195 0.000220 0.003445 14 H -0.000000 -0.000002 0.000037 15 O -0.000001 -0.000000 0.000002 16 H -0.000000 0.000000 0.000000 17 H -0.000001 -0.000000 -0.000000 18 H 0.000005 -0.000032 0.000024 19 H 0.478272 -0.020381 -0.016472 20 H -0.020381 0.500484 -0.023213 21 H -0.016472 -0.023213 0.519149 Mulliken charges: 1 1 C -0.578052 2 C 0.730837 3 C -0.616024 4 H 0.146119 5 H 0.202315 6 H 0.177880 7 C 0.754149 8 C -0.555772 9 C 0.055443 10 C 0.088358 11 C 0.187112 12 C -0.621017 13 H 0.124398 14 H 0.141731 15 O -0.319354 16 H 0.308398 17 H 0.120531 18 H 0.123276 19 H 0.204182 20 H 0.176296 21 H 0.149193 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048381 2 C 0.730837 3 C -0.089710 7 C 0.754149 8 C -0.432496 9 C 0.175974 10 C 0.088358 11 C 0.328843 12 C -0.496619 15 O -0.010956 APT charges: 1 1 C -0.193143 2 C 0.922313 3 C -0.197642 4 H 0.033251 5 H 0.071285 6 H 0.077082 7 C -0.670828 8 C 0.323456 9 C -0.371446 10 C 1.070476 11 C -0.357219 12 C 0.308209 13 H 0.080174 14 H 0.099873 15 O -0.896862 16 H 0.370896 17 H 0.071980 18 H 0.079648 19 H 0.069536 20 H 0.074220 21 H 0.034740 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014646 2 C 0.922313 3 C -0.016025 7 C -0.670828 8 C 0.403104 9 C -0.299465 10 C 1.070476 11 C -0.257346 12 C 0.388383 15 O -0.525966 Electronic spatial extent (au): = 1711.9943 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4782 Y= 1.4093 Z= -0.0183 Tot= 2.0424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8764 YY= -43.3031 ZZ= -59.4246 XY= 6.2790 XZ= -0.1404 YZ= -0.3427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.3250 YY= -2.1017 ZZ= -18.2233 XY= 6.2790 XZ= -0.1404 YZ= -0.3427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6712 YYY= 0.5159 ZZZ= 0.0621 XYY= 5.7437 XXY= 26.8789 XXZ= -0.4493 XZZ= -2.6339 YZZ= 0.0436 YYZ= -0.0139 XYZ= 0.6696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1220.4556 YYYY= -406.7890 ZZZZ= -75.0094 XXXY= 112.3433 XXXZ= -2.0235 YYYX= 4.4702 YYYZ= 1.1071 ZZZX= -0.2467 ZZZY= -2.3432 XXYY= -283.1916 XXZZ= -279.5709 YYZZ= -94.6251 XXYZ= -4.3486 YYXZ= -0.0777 ZZXY= 0.7772 N-N= 4.946001641941D+02 E-N=-1.964047797064D+03 KE= 4.228703808897D+02 Exact polarizability: 191.033 1.596 102.110 -0.077 -0.780 60.626 Approx polarizability: 338.757 1.456 159.861 -0.110 -1.720 97.290 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 --- -6.6234 -4.7321 -0.5908 -0.0012 -0.0011 -0.0007 Low frequencies --- 67.8201 77.3796 99.0088 Diagonal vibrational polarizability: 32.8323540 3.1862402 26.4601557 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 -- 67.8195 77.3788 99.0081 Red. masses -- 1.3577 2.6461 2.5295 Frc consts -- 0.0037 0.0093 0.0146 IR Inten -- 1.5202 0.4942 0.1955 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 -0.01 0.00 0.21 -0.04 0.01 0.10 2 6 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.02 0.03 3 6 -0.02 -0.01 0.04 -0.01 0.00 -0.20 0.03 0.01 0.11 4 1 0.04 0.07 -0.26 -0.02 0.07 -0.39 0.02 -0.08 0.39 5 1 -0.37 -0.19 0.15 -0.02 -0.20 -0.24 0.27 0.24 0.06 6 1 0.19 0.04 0.35 -0.00 0.12 -0.17 -0.10 -0.06 -0.09 7 6 -0.00 0.02 -0.07 -0.00 -0.00 -0.00 0.00 -0.03 -0.10 8 6 0.01 0.01 -0.07 0.00 -0.00 0.11 -0.01 -0.02 -0.13 9 6 0.01 0.00 -0.02 0.00 0.00 0.14 -0.01 -0.00 -0.09 10 6 -0.00 -0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.01 11 6 -0.01 0.00 -0.02 0.00 -0.00 -0.14 0.01 -0.00 -0.08 12 6 -0.01 0.01 -0.06 0.00 -0.00 -0.11 0.01 -0.02 -0.13 13 1 -0.02 0.02 -0.09 0.01 -0.00 -0.22 0.03 -0.03 -0.17 14 1 -0.02 -0.00 -0.00 0.00 -0.00 -0.26 0.02 0.00 -0.07 15 8 -0.00 -0.02 0.09 0.01 0.00 -0.00 0.00 0.03 0.19 16 1 0.01 -0.02 0.11 0.00 0.00 0.10 -0.01 0.03 0.24 17 1 0.02 -0.00 -0.01 0.00 0.00 0.26 -0.02 0.00 -0.09 18 1 0.02 0.02 -0.09 0.01 0.00 0.21 -0.02 -0.02 -0.18 19 1 0.41 -0.22 0.13 -0.01 0.20 0.25 -0.33 0.27 0.05 20 1 -0.19 0.04 0.38 -0.01 -0.11 0.18 0.13 -0.05 -0.17 21 1 -0.05 0.08 -0.29 -0.02 -0.08 0.39 -0.01 -0.10 0.42 4 5 6 A A A Frequencies -- 153.6367 237.7379 259.8578 Red. masses -- 1.0410 3.3959 4.3034 Frc consts -- 0.0145 0.1131 0.1712 IR Inten -- 0.1321 0.7083 0.2025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.18 0.10 -0.01 -0.02 0.02 -0.08 2 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.03 -0.00 0.01 0.13 3 6 0.02 0.01 -0.03 0.18 0.10 -0.01 0.02 0.02 -0.08 4 1 -0.06 -0.07 0.33 0.32 0.06 -0.15 0.01 0.09 -0.26 5 1 0.41 0.22 -0.15 0.03 0.06 0.05 -0.01 -0.20 -0.11 6 1 -0.22 -0.07 -0.38 0.27 0.26 0.15 0.02 0.13 -0.04 7 6 -0.00 -0.00 0.00 -0.00 -0.16 -0.02 -0.00 -0.02 0.28 8 6 -0.01 -0.00 0.00 -0.06 -0.13 0.00 -0.01 -0.02 0.10 9 6 -0.01 0.00 -0.00 -0.07 -0.04 0.04 -0.01 -0.01 -0.23 10 6 -0.01 0.00 -0.00 0.00 0.02 0.02 0.00 -0.00 -0.14 11 6 -0.01 -0.00 -0.01 0.07 -0.04 0.04 0.01 -0.01 -0.23 12 6 -0.01 -0.00 -0.01 0.06 -0.13 0.00 0.01 -0.02 0.09 13 1 -0.01 0.00 -0.01 0.09 -0.16 -0.02 0.01 -0.02 0.18 14 1 -0.00 -0.00 -0.01 0.13 0.00 0.05 0.02 -0.01 -0.36 15 8 -0.01 0.00 0.01 0.01 0.18 -0.03 0.00 0.03 0.18 16 1 -0.01 0.00 0.01 -0.11 0.24 -0.05 -0.02 0.04 0.30 17 1 -0.01 0.00 0.00 -0.14 0.00 0.05 -0.02 -0.01 -0.38 18 1 -0.01 -0.00 0.01 -0.09 -0.16 -0.02 -0.01 -0.02 0.18 19 1 0.36 -0.21 0.12 -0.02 0.04 0.04 -0.02 -0.18 -0.12 20 1 -0.19 0.06 0.36 -0.26 0.26 0.16 -0.01 0.12 -0.06 21 1 -0.06 0.07 -0.28 -0.33 0.07 -0.17 -0.01 0.09 -0.24 7 8 9 A A A Frequencies -- 365.6564 397.8570 412.8961 Red. masses -- 3.7469 2.6515 3.8684 Frc consts -- 0.2952 0.2473 0.3886 IR Inten -- 5.3297 5.3275 7.1192 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.08 0.00 -0.03 0.00 -0.01 0.16 0.06 0.01 2 6 0.09 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.13 -0.02 3 6 0.24 0.07 -0.00 -0.03 -0.00 0.01 -0.16 0.06 0.01 4 1 0.38 0.01 -0.08 -0.04 -0.02 0.06 -0.28 0.12 0.07 5 1 0.16 0.09 0.03 -0.04 0.04 0.02 -0.15 0.06 0.00 6 1 0.29 0.23 0.10 -0.03 -0.04 0.00 -0.16 -0.10 -0.03 7 6 0.04 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.03 -0.02 8 6 -0.06 0.03 -0.03 0.00 -0.01 -0.19 0.03 -0.03 0.00 9 6 -0.09 0.04 0.04 0.01 -0.00 0.19 0.00 -0.19 0.00 10 6 -0.17 0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.17 -0.01 11 6 -0.09 -0.04 -0.04 0.01 0.00 -0.19 -0.00 -0.19 0.00 12 6 -0.06 -0.04 0.03 0.00 0.01 0.19 -0.03 -0.03 0.00 13 1 -0.09 -0.01 0.09 0.01 0.01 0.52 -0.09 0.00 0.03 14 1 -0.04 -0.00 -0.07 0.00 -0.00 -0.30 -0.11 -0.25 0.02 15 8 -0.19 0.00 -0.00 0.03 -0.00 -0.02 0.02 0.24 -0.00 16 1 -0.19 0.00 0.06 0.03 0.01 0.33 -0.33 0.41 0.00 17 1 -0.04 0.01 0.07 0.00 0.00 0.31 0.09 -0.24 0.02 18 1 -0.09 0.01 -0.09 0.01 -0.01 -0.51 0.09 0.00 0.03 19 1 0.16 -0.08 -0.03 -0.04 -0.03 -0.02 0.15 0.07 0.01 20 1 0.29 -0.24 -0.11 -0.03 0.04 -0.00 0.15 -0.10 -0.03 21 1 0.39 -0.02 0.09 -0.04 0.02 -0.05 0.28 0.12 0.07 10 11 12 A A A Frequencies -- 469.1262 480.7723 490.5117 Red. masses -- 2.3920 3.2813 2.9325 Frc consts -- 0.3102 0.4469 0.4157 IR Inten -- 12.7402 4.6049 4.0304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.14 -0.11 0.01 0.03 -0.17 0.00 2 6 -0.00 -0.02 0.23 -0.01 -0.13 -0.06 -0.18 0.00 -0.00 3 6 0.02 -0.01 -0.02 0.15 -0.10 0.00 0.02 0.18 0.00 4 1 0.01 0.06 -0.21 0.32 -0.21 0.01 0.30 0.03 -0.03 5 1 0.18 -0.30 -0.14 0.13 0.02 0.03 0.02 0.31 0.02 6 1 -0.08 0.19 -0.12 0.16 0.03 0.05 0.02 0.45 0.06 7 6 -0.00 0.03 0.07 -0.00 0.14 -0.03 -0.14 -0.01 -0.00 8 6 0.01 0.03 -0.12 0.06 0.15 0.04 -0.04 -0.07 0.01 9 6 0.01 -0.02 0.04 0.05 -0.07 -0.01 -0.01 -0.06 -0.00 10 6 0.00 -0.03 0.15 0.01 -0.11 -0.06 0.11 0.00 -0.00 11 6 -0.01 -0.02 0.03 -0.06 -0.06 -0.01 -0.01 0.07 0.00 12 6 -0.01 0.03 -0.11 -0.06 0.15 0.04 -0.03 0.06 -0.01 13 1 -0.04 0.05 -0.37 -0.20 0.23 0.13 0.07 0.01 -0.01 14 1 -0.05 -0.05 -0.15 -0.20 -0.15 0.06 -0.09 0.02 0.01 15 8 0.01 0.03 -0.05 0.01 0.11 0.02 0.14 -0.01 0.00 16 1 -0.05 0.06 -0.16 -0.17 0.20 0.06 0.14 -0.01 -0.03 17 1 0.05 -0.05 -0.13 0.19 -0.14 0.05 -0.10 -0.01 -0.00 18 1 0.05 0.05 -0.39 0.21 0.23 0.14 0.06 -0.02 0.02 19 1 -0.19 -0.32 -0.15 -0.12 -0.00 0.03 0.04 -0.28 -0.02 20 1 0.08 0.16 -0.14 -0.15 0.01 0.05 0.02 -0.46 -0.07 21 1 0.01 0.07 -0.20 -0.30 -0.21 0.01 0.32 -0.02 0.05 13 14 15 A A A Frequencies -- 534.9906 546.2584 640.2242 Red. masses -- 1.1443 2.0338 7.0153 Frc consts -- 0.1930 0.3576 1.6942 IR Inten -- 110.9614 4.8772 2.7281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 0.00 2 6 -0.00 0.00 0.02 -0.00 -0.01 -0.17 -0.00 0.00 -0.01 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 0.00 4 1 -0.00 0.01 -0.02 0.05 -0.09 0.17 0.01 -0.04 0.02 5 1 0.02 -0.03 -0.01 -0.15 0.24 0.11 0.01 -0.01 -0.00 6 1 -0.01 0.02 -0.01 0.10 -0.14 0.10 -0.02 -0.04 -0.02 7 6 -0.00 -0.00 -0.01 -0.00 0.01 0.18 -0.00 -0.10 0.01 8 6 -0.00 -0.00 0.02 -0.00 0.01 -0.00 0.31 -0.20 0.00 9 6 -0.00 -0.00 -0.02 -0.00 -0.01 -0.03 0.32 0.15 -0.01 10 6 0.00 0.00 0.01 0.00 -0.00 0.16 0.00 0.10 0.02 11 6 -0.00 0.00 0.04 0.00 -0.00 -0.02 -0.30 0.16 -0.01 12 6 0.00 -0.00 -0.03 0.00 0.01 -0.01 -0.30 -0.19 -0.00 13 1 0.00 -0.00 0.00 -0.00 0.01 -0.34 -0.20 -0.24 -0.01 14 1 -0.00 0.00 0.15 -0.01 -0.02 -0.38 -0.24 0.19 -0.04 15 8 0.00 -0.00 -0.08 0.00 -0.00 -0.04 -0.01 0.12 -0.01 16 1 0.00 0.02 0.97 -0.00 0.00 0.05 -0.10 0.17 -0.01 17 1 -0.00 -0.00 -0.12 0.00 -0.02 -0.42 0.25 0.19 -0.04 18 1 -0.00 -0.00 0.01 0.00 0.01 -0.35 0.22 -0.25 -0.01 19 1 -0.01 -0.02 -0.01 0.16 0.24 0.11 -0.02 -0.03 -0.00 20 1 0.01 0.01 -0.01 -0.09 -0.14 0.10 0.01 -0.06 -0.02 21 1 0.01 0.01 -0.01 -0.05 -0.10 0.16 -0.01 -0.05 0.02 16 17 18 A A A Frequencies -- 688.4644 752.6368 807.7446 Red. masses -- 4.3836 3.9120 1.2846 Frc consts -- 1.2242 1.3056 0.4938 IR Inten -- 29.6749 0.1432 5.3923 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.18 -0.01 -0.00 0.00 0.02 0.00 0.00 0.01 2 6 0.07 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.00 3 6 0.13 -0.18 0.01 0.00 0.00 0.02 0.00 -0.00 -0.01 4 1 0.02 -0.10 -0.04 -0.02 0.05 -0.07 0.00 -0.01 0.03 5 1 0.13 -0.31 -0.02 0.08 -0.11 -0.04 -0.03 0.06 0.02 6 1 0.11 -0.25 -0.04 -0.05 0.06 -0.04 0.03 -0.04 0.02 7 6 -0.06 -0.00 -0.00 0.00 -0.00 -0.30 0.00 0.00 0.01 8 6 -0.15 -0.10 0.00 -0.00 0.00 0.15 -0.00 -0.01 -0.09 9 6 -0.14 -0.11 0.00 -0.01 -0.00 -0.12 -0.00 -0.00 -0.08 10 6 0.10 0.00 -0.00 0.00 0.01 0.30 0.00 0.00 0.03 11 6 -0.15 0.12 -0.00 0.00 -0.00 -0.13 -0.00 0.00 0.05 12 6 -0.16 0.10 -0.00 0.00 0.00 0.15 -0.00 0.01 0.08 13 1 -0.13 0.09 0.02 -0.00 0.00 0.30 0.00 -0.00 -0.40 14 1 -0.34 0.01 0.01 0.01 -0.01 -0.49 -0.01 -0.01 -0.46 15 8 0.19 -0.00 0.00 0.00 -0.00 -0.04 0.00 -0.00 -0.01 16 1 0.16 0.01 -0.01 0.00 -0.00 -0.09 0.00 0.00 0.12 17 1 -0.32 -0.01 -0.01 -0.01 -0.01 -0.51 -0.01 0.01 0.59 18 1 -0.13 -0.10 -0.02 -0.00 0.00 0.27 0.00 0.00 0.47 19 1 0.13 0.30 0.02 -0.08 -0.11 -0.04 -0.03 -0.05 -0.02 20 1 0.11 0.25 0.04 0.05 0.06 -0.04 0.02 0.03 -0.02 21 1 0.02 0.11 0.03 0.02 0.05 -0.07 0.00 0.01 -0.02 19 20 21 A A A Frequencies -- 843.9758 869.4937 909.4274 Red. masses -- 5.6743 1.7838 1.4168 Frc consts -- 2.3813 0.7946 0.6904 IR Inten -- 5.6589 54.0169 24.6900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.03 -0.00 -0.00 -0.02 0.00 0.04 -0.10 2 6 0.07 0.00 -0.00 -0.00 -0.00 -0.01 -0.07 -0.00 0.00 3 6 -0.01 0.07 -0.03 0.00 -0.00 -0.01 0.00 -0.04 0.10 4 1 -0.11 0.10 0.07 0.01 -0.01 0.01 0.10 0.01 -0.23 5 1 -0.11 0.14 0.03 -0.02 0.03 0.01 0.31 -0.38 -0.10 6 1 0.06 -0.04 0.04 0.01 -0.01 0.01 -0.20 0.32 -0.11 7 6 0.06 -0.00 0.00 -0.00 0.00 0.09 -0.03 0.00 -0.00 8 6 -0.14 0.28 0.00 -0.00 0.00 -0.05 0.00 0.04 -0.01 9 6 -0.07 0.23 -0.01 0.00 -0.00 -0.10 0.02 0.04 -0.01 10 6 0.06 -0.00 -0.00 -0.00 0.00 0.17 -0.01 0.00 -0.01 11 6 -0.07 -0.23 0.01 0.00 -0.00 -0.11 0.02 -0.04 0.01 12 6 -0.15 -0.28 -0.00 0.00 -0.00 -0.09 -0.00 -0.04 0.02 13 1 -0.36 -0.18 -0.01 -0.01 0.01 0.50 0.03 -0.06 -0.02 14 1 -0.05 -0.22 0.01 0.00 0.01 0.59 0.06 -0.02 -0.11 15 8 0.26 0.00 0.00 0.00 -0.00 -0.03 0.01 0.00 0.00 16 1 0.24 0.02 0.00 0.00 -0.00 -0.05 0.01 0.00 0.01 17 1 -0.03 0.22 -0.00 0.01 0.01 0.48 0.06 0.02 0.08 18 1 -0.34 0.17 0.01 0.00 0.01 0.28 0.03 0.06 -0.02 19 1 -0.12 -0.15 -0.03 0.05 0.08 0.02 0.32 0.39 0.10 20 1 0.06 0.04 -0.05 -0.04 -0.05 0.03 -0.19 -0.29 0.13 21 1 -0.11 -0.09 -0.07 -0.01 -0.02 0.04 0.08 -0.03 0.22 22 23 24 A A A Frequencies -- 947.3582 968.9247 987.8881 Red. masses -- 2.0860 1.4426 1.3683 Frc consts -- 1.1030 0.7980 0.7868 IR Inten -- 6.2986 2.6734 0.3030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.15 -0.06 0.12 0.01 -0.02 -0.00 -0.00 -0.01 2 6 0.14 -0.00 0.00 0.00 -0.09 0.04 -0.00 -0.00 0.00 3 6 -0.03 0.15 0.06 -0.12 0.01 -0.03 0.00 -0.00 0.00 4 1 -0.35 0.41 -0.11 0.33 -0.26 -0.02 -0.00 0.01 -0.01 5 1 0.07 -0.23 -0.05 -0.00 0.31 -0.01 0.01 0.01 0.00 6 1 -0.13 0.04 -0.10 -0.06 0.44 0.14 0.00 0.00 0.00 7 6 0.11 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 8 6 -0.01 -0.06 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.14 9 6 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.11 10 6 0.00 -0.00 -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 -0.03 12 6 -0.01 0.06 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.02 13 1 -0.12 0.13 0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.08 14 1 -0.11 0.01 -0.04 0.01 0.01 0.01 -0.00 -0.00 0.16 15 8 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 17 1 -0.11 -0.01 0.04 -0.01 0.01 0.00 -0.01 -0.00 -0.59 18 1 -0.13 -0.13 -0.02 0.03 0.01 -0.01 0.00 0.01 0.76 19 1 0.06 0.24 0.05 -0.03 0.26 -0.01 0.04 0.05 0.01 20 1 -0.11 -0.00 0.11 0.09 0.46 0.13 -0.03 -0.03 0.02 21 1 -0.37 -0.43 0.10 -0.32 -0.24 -0.04 -0.01 -0.02 0.03 25 26 27 A A A Frequencies -- 1003.8962 1006.0195 1078.8784 Red. masses -- 1.3495 2.8589 1.9120 Frc consts -- 0.8013 1.7048 1.3113 IR Inten -- 0.3277 0.9586 9.2366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 0.02 -0.12 2 6 0.00 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.04 0.21 3 6 0.00 0.00 -0.01 -0.00 0.02 0.00 0.02 0.02 -0.12 4 1 0.00 -0.02 0.03 -0.04 0.04 0.00 -0.09 -0.06 0.30 5 1 -0.03 0.05 0.01 -0.00 -0.02 -0.00 -0.31 0.28 0.08 6 1 0.03 -0.02 0.02 -0.01 -0.02 -0.01 0.25 -0.28 0.14 7 6 0.00 0.00 0.02 0.01 0.00 -0.00 0.00 -0.03 -0.06 8 6 -0.00 0.00 -0.02 -0.03 0.18 -0.00 -0.01 0.02 0.01 9 6 -0.00 -0.01 0.01 -0.03 -0.22 0.00 0.01 0.01 -0.00 10 6 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.00 11 6 -0.00 0.01 0.11 -0.03 0.22 -0.01 -0.01 0.01 -0.00 12 6 0.00 -0.00 -0.13 -0.03 -0.19 0.01 0.01 0.02 0.01 13 1 -0.01 0.01 0.72 0.24 -0.34 -0.03 0.06 -0.01 -0.07 14 1 0.01 -0.00 -0.64 0.28 0.41 0.02 -0.08 -0.03 0.02 15 8 -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 -0.03 0.01 -0.00 -0.05 0.02 0.00 17 1 0.00 -0.01 -0.08 0.26 -0.39 0.00 0.07 -0.02 0.02 18 1 0.01 0.01 0.16 0.24 0.34 0.01 -0.06 -0.01 -0.06 19 1 0.01 0.03 0.01 -0.01 0.01 0.00 0.32 0.28 0.07 20 1 -0.01 -0.01 0.01 -0.01 0.02 0.01 -0.25 -0.28 0.15 21 1 -0.00 -0.00 0.00 -0.04 -0.04 -0.00 0.09 -0.08 0.29 28 29 30 A A A Frequencies -- 1133.5471 1140.4105 1195.6080 Red. masses -- 1.9619 1.7776 1.2750 Frc consts -- 1.4852 1.3621 1.0739 IR Inten -- 28.4681 22.3349 226.0622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.01 0.04 0.02 0.02 -0.00 0.01 0.00 2 6 0.08 -0.03 -0.02 -0.03 -0.09 -0.04 0.01 -0.04 -0.01 3 6 -0.11 -0.03 0.01 0.02 0.05 0.02 -0.01 0.01 0.00 4 1 0.26 -0.21 -0.09 -0.17 0.18 -0.02 -0.03 0.03 -0.01 5 1 0.10 0.22 -0.03 -0.01 -0.10 0.00 0.01 0.00 -0.00 6 1 -0.10 0.39 0.10 -0.02 -0.03 -0.05 -0.01 0.03 -0.00 7 6 0.20 -0.04 0.00 -0.06 -0.12 0.01 0.00 -0.03 0.00 8 6 -0.02 0.01 -0.00 -0.04 0.07 -0.00 -0.02 0.02 -0.00 9 6 -0.03 -0.02 0.00 0.06 0.08 -0.00 0.01 -0.04 0.00 10 6 -0.01 -0.03 0.00 0.00 -0.09 0.00 0.03 0.08 -0.00 11 6 -0.06 0.06 -0.00 -0.03 0.06 -0.00 -0.03 -0.04 0.00 12 6 0.01 0.03 -0.00 0.05 0.05 -0.00 0.02 0.00 0.00 13 1 -0.04 0.07 0.01 0.43 -0.16 0.03 0.09 -0.04 0.00 14 1 -0.20 -0.01 -0.00 -0.40 -0.16 -0.00 -0.41 -0.26 0.00 15 8 0.03 -0.01 0.00 0.01 -0.02 0.00 -0.06 0.06 -0.00 16 1 -0.15 0.08 -0.00 -0.39 0.18 -0.00 0.71 -0.33 0.01 17 1 0.03 -0.05 -0.00 0.37 -0.09 -0.00 0.27 -0.20 0.00 18 1 -0.27 -0.13 0.01 -0.28 -0.06 0.02 0.00 0.03 -0.00 19 1 0.09 -0.23 0.02 -0.05 0.03 -0.01 0.02 -0.02 0.00 20 1 -0.08 -0.35 -0.12 0.08 0.19 0.01 0.00 -0.00 -0.01 21 1 0.32 0.28 0.06 0.01 0.04 -0.07 0.05 0.04 0.00 31 32 33 A A A Frequencies -- 1217.5183 1243.7294 1344.9024 Red. masses -- 1.1665 2.0952 1.6885 Frc consts -- 1.0188 1.9095 1.7994 IR Inten -- 124.7636 6.6696 12.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.01 -0.10 -0.01 -0.03 0.00 0.00 2 6 -0.04 -0.03 -0.00 -0.01 0.25 0.03 0.00 -0.12 -0.01 3 6 0.02 0.01 -0.00 0.01 -0.10 -0.02 0.03 0.00 0.00 4 1 -0.05 0.04 0.01 0.24 -0.24 -0.01 -0.19 0.14 0.00 5 1 -0.03 -0.01 0.01 0.10 0.04 -0.02 -0.11 0.09 0.07 6 1 0.00 0.00 -0.01 0.06 0.04 0.08 -0.06 0.16 -0.07 7 6 0.00 -0.02 0.00 0.00 0.08 -0.01 -0.00 0.19 -0.00 8 6 -0.04 -0.02 0.00 -0.05 -0.04 0.00 0.02 -0.02 -0.00 9 6 0.05 -0.01 -0.00 0.02 0.01 0.00 0.04 -0.04 0.00 10 6 -0.04 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.02 0.00 11 6 0.03 -0.00 0.00 -0.01 0.01 0.00 -0.04 -0.03 0.00 12 6 -0.04 0.04 -0.00 0.04 -0.03 0.00 -0.02 -0.03 0.00 13 1 -0.38 0.23 -0.01 0.35 -0.21 0.00 0.44 -0.29 0.01 14 1 0.42 0.23 -0.00 -0.19 -0.10 -0.00 0.22 0.12 -0.00 15 8 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 16 1 0.12 -0.04 0.00 -0.04 0.02 -0.00 0.11 -0.05 0.00 17 1 0.51 -0.28 0.00 0.31 -0.16 -0.00 -0.24 0.13 -0.00 18 1 -0.39 -0.21 0.01 -0.47 -0.27 0.01 -0.45 -0.28 0.01 19 1 -0.01 0.01 -0.01 -0.11 0.04 -0.02 0.13 0.07 0.07 20 1 0.02 0.01 -0.00 -0.05 0.03 0.08 0.06 0.15 -0.08 21 1 0.01 0.02 -0.01 -0.24 -0.24 -0.02 0.19 0.14 0.01 34 35 36 A A A Frequencies -- 1373.0005 1387.8137 1391.7299 Red. masses -- 2.8780 1.3312 1.2144 Frc consts -- 3.1966 1.5106 1.3859 IR Inten -- 117.0307 330.9214 62.4305 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 -0.04 -0.01 0.01 -0.07 -0.08 0.02 2 6 -0.03 0.01 0.00 0.07 -0.01 -0.01 0.02 0.04 0.02 3 6 0.02 -0.02 -0.00 -0.09 0.06 -0.02 0.01 -0.03 0.00 4 1 -0.07 0.02 0.03 0.13 -0.12 0.12 -0.03 0.03 -0.08 5 1 -0.05 0.01 0.03 0.51 -0.24 -0.28 -0.11 0.16 0.08 6 1 -0.02 0.11 -0.03 0.33 -0.23 0.46 -0.08 0.10 -0.10 7 6 -0.01 -0.02 0.00 -0.07 -0.01 0.00 -0.02 -0.02 -0.00 8 6 -0.03 0.09 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 -0.00 9 6 0.08 -0.05 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 10 6 0.29 -0.04 0.00 0.04 -0.04 0.00 0.03 0.02 -0.00 11 6 0.08 0.07 -0.00 0.01 -0.01 -0.00 0.02 0.01 0.00 12 6 -0.04 -0.07 0.00 -0.03 0.02 0.00 0.00 -0.01 0.00 13 1 -0.52 0.19 -0.01 0.09 -0.05 0.00 -0.15 0.07 -0.01 14 1 -0.17 -0.09 0.00 0.17 0.09 -0.00 -0.07 -0.05 0.00 15 8 -0.17 0.00 -0.00 -0.03 0.01 -0.00 -0.01 -0.01 0.00 16 1 -0.17 -0.01 -0.00 0.08 -0.04 0.00 -0.10 0.04 -0.00 17 1 -0.31 0.20 -0.00 -0.02 0.04 -0.00 0.10 -0.05 0.00 18 1 -0.48 -0.14 0.01 -0.08 -0.03 0.01 0.08 0.05 -0.01 19 1 -0.10 -0.04 -0.06 0.20 -0.00 0.08 0.45 0.37 0.27 20 1 -0.05 -0.15 0.06 0.10 0.04 -0.17 0.31 0.25 -0.43 21 1 -0.11 -0.05 -0.02 0.03 0.02 0.01 0.13 0.14 -0.22 37 38 39 A A A Frequencies -- 1408.8888 1419.9126 1454.4127 Red. masses -- 2.2275 1.4682 1.0553 Frc consts -- 2.6051 1.7441 1.3152 IR Inten -- 113.0620 132.3470 11.0455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.02 -0.06 0.02 0.01 -0.04 0.00 2 6 -0.05 -0.08 -0.01 -0.10 0.02 0.00 0.00 -0.01 0.01 3 6 -0.02 0.07 -0.02 0.01 0.04 -0.02 -0.01 -0.04 0.01 4 1 0.08 -0.10 0.28 0.14 -0.19 0.33 -0.20 0.21 -0.33 5 1 0.08 -0.38 -0.13 -0.13 -0.39 -0.04 0.32 0.39 -0.04 6 1 0.13 -0.14 0.14 0.01 -0.03 -0.02 0.16 -0.10 0.21 7 6 0.04 0.16 0.00 0.10 -0.05 0.00 -0.00 0.01 0.00 8 6 -0.08 -0.07 0.00 0.06 0.05 -0.00 -0.01 -0.00 0.00 9 6 0.05 -0.05 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 10 6 -0.01 0.17 -0.00 -0.04 -0.05 0.00 -0.00 0.02 -0.00 11 6 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.00 12 6 0.09 -0.11 0.00 -0.01 0.02 0.00 0.01 -0.00 0.00 13 1 -0.28 0.10 -0.01 0.02 0.01 -0.02 -0.04 0.02 -0.02 14 1 -0.36 -0.21 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 15 8 0.02 -0.05 0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 16 1 -0.44 0.19 -0.00 0.19 -0.08 0.00 -0.04 0.02 -0.00 17 1 0.16 -0.12 0.00 -0.21 0.09 -0.00 0.00 -0.01 0.00 18 1 0.07 0.01 0.01 -0.15 -0.07 0.02 0.03 0.02 -0.02 19 1 -0.03 0.08 0.01 -0.20 0.47 0.05 -0.31 0.34 -0.03 20 1 0.01 0.02 -0.00 -0.01 0.03 0.07 -0.16 -0.08 0.23 21 1 0.08 0.10 -0.07 0.14 0.21 -0.40 0.19 0.20 -0.28 40 41 42 A A A Frequencies -- 1474.6501 1502.7261 1504.4845 Red. masses -- 1.3200 1.2744 1.8438 Frc consts -- 1.6913 1.6956 2.4589 IR Inten -- 162.8110 26.3366 42.1705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 -0.01 -0.02 -0.02 -0.03 -0.07 -0.03 2 6 0.12 -0.00 -0.00 -0.03 0.03 -0.03 0.04 0.05 -0.02 3 6 0.00 -0.02 -0.03 0.03 -0.06 -0.03 -0.00 -0.00 -0.00 4 1 -0.19 -0.04 0.38 -0.46 0.12 0.32 0.06 -0.09 0.13 5 1 -0.15 -0.14 0.02 0.13 -0.05 -0.06 -0.11 -0.13 0.02 6 1 -0.03 0.48 0.06 0.16 0.46 0.29 -0.07 0.12 -0.06 7 6 -0.07 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.07 0.00 8 6 -0.03 -0.03 -0.00 0.07 0.02 -0.00 -0.13 0.00 0.00 9 6 -0.00 0.03 -0.00 -0.05 -0.01 -0.00 0.10 -0.02 -0.00 10 6 0.03 0.01 -0.00 -0.04 0.01 -0.00 0.08 0.04 -0.00 11 6 -0.01 -0.03 0.00 0.06 0.03 -0.00 -0.12 -0.07 0.00 12 6 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.03 0.05 -0.00 13 1 0.11 -0.05 -0.01 -0.12 0.04 0.00 0.08 0.04 -0.00 14 1 0.11 0.05 -0.00 -0.14 -0.10 0.00 0.29 0.17 -0.00 15 8 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.03 0.00 0.00 16 1 -0.05 0.02 -0.00 -0.01 0.01 0.00 -0.07 0.02 0.00 17 1 0.15 -0.06 0.00 -0.02 -0.03 0.00 -0.03 0.08 -0.00 18 1 0.16 0.07 0.01 -0.03 -0.04 0.00 0.17 0.18 0.00 19 1 -0.18 0.15 -0.02 0.03 -0.13 -0.02 -0.14 -0.00 -0.05 20 1 -0.06 -0.45 -0.02 -0.02 0.32 0.11 -0.16 0.45 0.31 21 1 -0.16 0.07 -0.36 0.20 -0.01 0.27 0.46 0.11 0.28 43 44 45 A A A Frequencies -- 1509.3802 1575.4362 1584.5780 Red. masses -- 2.2993 3.8423 2.7405 Frc consts -- 3.0863 5.6188 4.0542 IR Inten -- 56.5556 13.1078 28.6282 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.02 -0.01 -0.01 -0.00 0.03 0.03 0.02 2 6 -0.06 0.04 0.00 0.10 0.01 0.00 -0.19 0.00 0.00 3 6 0.02 -0.05 -0.01 -0.02 0.02 0.01 0.03 -0.03 -0.01 4 1 -0.25 0.10 0.04 0.24 -0.11 -0.07 -0.27 0.14 0.04 5 1 0.15 0.10 -0.04 -0.10 -0.03 0.04 0.16 0.06 -0.05 6 1 0.12 0.16 0.18 -0.11 -0.09 -0.15 0.16 0.04 0.19 7 6 -0.01 -0.08 -0.00 -0.09 -0.13 0.00 0.22 -0.03 0.00 8 6 -0.04 0.07 -0.00 0.14 0.13 -0.00 -0.02 -0.02 0.00 9 6 0.16 -0.10 0.00 0.01 -0.17 0.00 -0.08 0.01 -0.00 10 6 -0.11 0.04 -0.00 -0.04 0.30 -0.01 0.15 0.09 -0.00 11 6 -0.14 -0.03 0.00 0.09 -0.13 0.00 -0.04 -0.10 0.00 12 6 0.15 0.01 0.00 -0.15 0.10 -0.00 -0.11 0.08 -0.00 13 1 -0.08 0.16 -0.00 0.26 -0.14 0.00 0.40 -0.20 0.01 14 1 0.06 0.11 -0.00 0.02 -0.20 0.00 0.24 0.05 -0.00 15 8 0.04 0.01 -0.00 0.03 -0.06 0.00 -0.04 -0.02 0.00 16 1 0.08 -0.01 -0.00 -0.40 0.17 -0.00 -0.20 0.06 -0.00 17 1 -0.43 0.24 -0.00 -0.20 -0.07 0.00 0.21 -0.15 0.00 18 1 -0.17 0.02 -0.00 -0.45 -0.19 0.01 0.21 0.10 -0.01 19 1 0.18 -0.07 0.05 -0.07 0.03 -0.02 0.15 -0.06 0.05 20 1 0.17 -0.21 -0.27 -0.05 -0.05 0.05 0.16 -0.07 -0.21 21 1 -0.38 -0.17 -0.12 0.04 0.03 -0.03 -0.31 -0.15 -0.07 46 47 48 A A A Frequencies -- 1652.3423 3006.6708 3013.2001 Red. masses -- 5.3864 1.0526 1.0567 Frc consts -- 8.6646 5.6067 5.6529 IR Inten -- 521.7846 11.2808 18.1863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.03 0.02 -0.04 -0.02 -0.02 0.03 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.01 -0.02 0.01 -0.03 -0.03 0.02 -0.04 4 1 -0.06 0.02 0.04 -0.07 -0.11 -0.05 -0.09 -0.13 -0.06 5 1 0.01 0.03 -0.01 0.20 -0.09 0.51 0.27 -0.12 0.68 6 1 0.03 0.06 0.06 0.16 0.03 -0.13 0.17 0.03 -0.14 7 6 0.12 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.28 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 0.30 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.18 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.31 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.27 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.22 -0.25 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 14 1 -0.26 -0.29 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 8 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.12 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.25 0.30 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 1 0.27 0.26 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 19 1 0.01 -0.02 0.01 -0.23 -0.14 0.68 0.19 0.11 -0.53 20 1 0.02 -0.05 -0.05 -0.19 0.04 -0.15 0.11 -0.02 0.09 21 1 -0.05 -0.01 -0.04 0.09 -0.13 -0.07 -0.06 0.10 0.05 49 50 51 A A A Frequencies -- 3073.2074 3079.4724 3161.6808 Red. masses -- 1.0827 1.0838 1.0973 Frc consts -- 6.0247 6.0557 6.4628 IR Inten -- 0.1472 0.3777 3.7535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.03 -0.04 0.00 -0.06 0.06 -0.06 -0.02 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.04 0.00 0.07 0.02 0.00 -0.03 -0.01 -0.01 -0.00 4 1 -0.10 -0.16 -0.04 0.04 0.06 0.02 0.07 0.12 0.04 5 1 -0.12 0.05 -0.25 0.07 -0.03 0.15 0.00 -0.00 0.01 6 1 0.68 0.12 -0.48 -0.29 -0.05 0.21 0.02 0.00 -0.02 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 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 13 1 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.06 -0.12 0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 15 8 -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 0.01 0.01 -0.00 18 1 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 19 1 -0.04 -0.02 0.08 -0.11 -0.06 0.27 -0.02 -0.03 0.11 20 1 0.31 -0.06 0.21 0.69 -0.13 0.45 -0.21 0.03 -0.16 21 1 -0.06 0.09 0.03 -0.11 0.17 0.06 -0.46 0.75 0.31 52 53 54 A A A Frequencies -- 3163.4215 3176.7591 3204.2673 Red. masses -- 1.0968 1.0920 1.0915 Frc consts -- 6.4671 6.4931 6.6028 IR Inten -- 2.5274 1.7391 3.2406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.06 -0.06 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.00 4 1 0.47 0.75 0.28 -0.05 -0.08 -0.03 0.00 0.00 0.00 5 1 0.03 -0.03 0.11 -0.00 0.00 -0.01 0.00 -0.00 0.00 6 1 0.19 0.03 -0.15 -0.02 -0.00 0.01 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 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.01 0.00 -0.04 -0.07 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.07 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 13 1 0.01 0.02 -0.00 0.00 0.01 -0.00 -0.13 -0.24 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.49 0.82 -0.02 15 8 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 0.01 0.00 -0.00 -0.00 0.00 0.00 17 1 0.04 0.08 -0.00 0.50 0.85 -0.02 0.00 0.00 -0.00 18 1 0.07 -0.13 0.00 0.05 -0.10 0.00 -0.01 0.02 -0.00 19 1 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 20 1 0.04 -0.00 0.03 -0.00 -0.00 -0.00 0.01 -0.00 0.01 21 1 0.07 -0.11 -0.05 -0.00 0.00 0.00 0.03 -0.05 -0.02 55 56 57 A A A Frequencies -- 3224.6732 3226.0412 3765.7852 Red. masses -- 1.0910 1.0930 1.0664 Frc consts -- 6.6840 6.7020 8.9099 IR Inten -- 0.2071 0.3798 260.3382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 1 0.07 0.10 0.04 -0.03 -0.04 -0.01 -0.00 -0.00 -0.00 5 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 6 1 0.01 0.00 -0.01 -0.01 -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 0.04 -0.07 0.00 -0.02 0.03 -0.00 -0.00 -0.00 -0.00 9 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 -0.00 12 6 -0.02 -0.03 0.00 -0.04 -0.07 0.00 -0.00 0.00 0.00 13 1 0.18 0.32 -0.00 0.43 0.76 -0.01 0.00 0.00 -0.00 14 1 -0.05 0.07 -0.00 -0.14 0.22 -0.00 0.00 -0.00 -0.00 15 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.06 0.00 16 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.45 0.89 -0.02 17 1 0.06 0.09 -0.00 -0.03 -0.05 0.00 -0.00 -0.00 0.00 18 1 -0.44 0.79 -0.01 0.18 -0.32 0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 20 1 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 21 1 -0.02 0.04 0.01 -0.06 0.09 0.04 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 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 Molecular mass: 135.08099 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 527.046690 2291.716470 2796.423423 X 0.999983 0.005856 -0.000125 Y -0.005856 0.999983 -0.000464 Z 0.000122 0.000465 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16434 0.03779 0.03097 Rotational constants (GHZ): 3.42425 0.78751 0.64537 Zero-point vibrational energy 464801.2 (Joules/Mol) 111.09015 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.58 111.33 142.45 221.05 342.05 (Kelvin) 373.88 526.10 572.43 594.07 674.97 691.72 705.74 769.73 785.94 921.14 990.55 1082.88 1162.16 1214.29 1251.01 1308.46 1363.04 1394.07 1421.35 1444.38 1447.44 1552.27 1630.92 1640.80 1720.21 1751.74 1789.45 1935.01 1975.44 1996.75 2002.39 2027.08 2042.94 2092.58 2121.69 2162.09 2164.62 2171.66 2266.70 2279.85 2377.35 4325.93 4335.32 4421.66 4430.67 4548.95 4551.46 4570.65 4610.23 4639.59 4641.55 5418.12 Zero-point correction= 0.177033 (Hartree/Particle) Thermal correction to Energy= 0.186858 Thermal correction to Enthalpy= 0.187802 Thermal correction to Gibbs Free Energy= 0.141795 Sum of electronic and zero-point Energies= -424.502183 Sum of electronic and thermal Energies= -424.492359 Sum of electronic and thermal Enthalpies= -424.491415 Sum of electronic and thermal Free Energies= -424.537422 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.255 37.291 96.830 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.603 Vibrational 115.478 31.329 26.613 Vibration 1 0.598 1.970 4.216 Vibration 2 0.599 1.964 3.956 Vibration 3 0.604 1.950 3.474 Vibration 4 0.619 1.899 2.627 Vibration 5 0.656 1.783 1.820 Vibration 6 0.668 1.746 1.663 Vibration 7 0.739 1.543 1.098 Vibration 8 0.764 1.475 0.971 Vibration 9 0.777 1.442 0.916 Vibration 10 0.826 1.319 0.740 Vibration 11 0.837 1.293 0.708 Vibration 12 0.846 1.271 0.682 Vibration 13 0.890 1.173 0.576 Vibration 14 0.901 1.148 0.552 Q Log10(Q) Ln(Q) Total Bot 0.601238D-65 -65.220953 -150.176795 Total V=0 0.161695D+17 16.208696 37.321901 Vib (Bot) 0.148098D-78 -78.829451 -181.511518 Vib (Bot) 1 0.304194D+01 0.483150 1.112494 Vib (Bot) 2 0.266256D+01 0.425299 0.979287 Vib (Bot) 3 0.207323D+01 0.316648 0.729108 Vib (Bot) 4 0.131839D+01 0.120045 0.276413 Vib (Bot) 5 0.825623D+00 -0.083218 -0.191617 Vib (Bot) 6 0.747505D+00 -0.126386 -0.291014 Vib (Bot) 7 0.499366D+00 -0.301581 -0.694415 Vib (Bot) 8 0.448692D+00 -0.348052 -0.801419 Vib (Bot) 9 0.427560D+00 -0.369003 -0.849661 Vib (Bot) 10 0.359814D+00 -0.443922 -1.022169 Vib (Bot) 11 0.347640D+00 -0.458871 -1.056589 Vib (Bot) 12 0.337875D+00 -0.471244 -1.085079 Vib (Bot) 13 0.297546D+00 -0.526446 -1.212187 Vib (Bot) 14 0.288317D+00 -0.540130 -1.243696 Vib (V=0) 0.398289D+03 2.600198 5.987178 Vib (V=0) 1 0.358275D+01 0.554217 1.276132 Vib (V=0) 2 0.320910D+01 0.506383 1.165990 Vib (V=0) 3 0.263267D+01 0.420397 0.967999 Vib (V=0) 4 0.191002D+01 0.281038 0.647114 Vib (V=0) 5 0.146522D+01 0.165903 0.382007 Vib (V=0) 6 0.139931D+01 0.145915 0.335981 Vib (V=0) 7 0.120666D+01 0.081584 0.187855 Vib (V=0) 8 0.117181D+01 0.068856 0.158547 Vib (V=0) 9 0.115788D+01 0.063664 0.146592 Vib (V=0) 10 0.111601D+01 0.047667 0.109758 Vib (V=0) 11 0.110898D+01 0.044923 0.103438 Vib (V=0) 12 0.110346D+01 0.042755 0.098447 Vib (V=0) 13 0.108184D+01 0.034162 0.078660 Vib (V=0) 14 0.107717D+01 0.032285 0.074338 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.617085D+08 7.790345 17.937933 Rotational 0.657888D+06 5.818152 13.396790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001340 -0.000002767 0.000009178 2 6 0.000002139 -0.000003264 -0.000012340 3 6 0.000004234 -0.000013877 0.000004051 4 1 -0.000002416 0.000003989 -0.000000127 5 1 0.000000824 0.000005169 0.000000913 6 1 -0.000000498 0.000002686 -0.000000682 7 6 -0.000006214 0.000001663 0.000007471 8 6 0.000005331 0.000002271 -0.000007199 9 6 -0.000007872 0.000001118 0.000000753 10 6 0.000007342 -0.000010167 0.000002169 11 6 0.000000793 0.000003096 -0.000002253 12 6 0.000000307 0.000004415 -0.000000273 13 1 0.000001140 0.000000178 -0.000001318 14 1 -0.000000107 0.000000812 0.000000442 15 8 -0.000003515 0.000000547 0.000000909 16 1 0.000000182 0.000002030 -0.000000211 17 1 0.000000872 -0.000000491 -0.000000175 18 1 0.000000485 -0.000000870 0.000000547 19 1 -0.000001148 -0.000001333 -0.000003515 20 1 -0.000000359 0.000003506 0.000000604 21 1 -0.000000181 0.000001288 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013877 RMS 0.000004071 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007859 RMS 0.000002394 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 --- 0.00045 0.00166 0.00744 0.00956 0.01302 Eigenvalues --- 0.01374 0.01666 0.01952 0.01981 0.02122 Eigenvalues --- 0.02498 0.02700 0.02900 0.03495 0.04911 Eigenvalues --- 0.05042 0.05569 0.05761 0.11208 0.11613 Eigenvalues --- 0.11698 0.12050 0.12064 0.12617 0.13153 Eigenvalues --- 0.13586 0.14494 0.15880 0.16430 0.16985 Eigenvalues --- 0.18980 0.19717 0.20218 0.22992 0.23635 Eigenvalues --- 0.27577 0.30247 0.32007 0.32529 0.32612 Eigenvalues --- 0.33658 0.33896 0.34171 0.34998 0.35603 Eigenvalues --- 0.35710 0.36157 0.36256 0.36768 0.39328 Eigenvalues --- 0.39680 0.44729 0.50884 0.52001 0.52314 Eigenvalues --- 0.53514 0.53814 Angle between quadratic step and forces= 73.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058390 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81410 -0.00001 0.00000 -0.00001 -0.00001 2.81408 R2 2.07592 -0.00000 0.00000 0.00001 0.00001 2.07593 R3 2.06403 -0.00000 0.00000 -0.00003 -0.00003 2.06400 R4 2.05082 -0.00000 0.00000 0.00002 0.00002 2.05083 R5 2.81328 0.00000 0.00000 -0.00001 -0.00001 2.81327 R6 2.64131 0.00000 0.00000 0.00001 0.00001 2.64132 R7 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R8 2.07546 -0.00000 0.00000 -0.00002 -0.00002 2.07543 R9 2.06503 0.00000 0.00000 0.00002 0.00002 2.06506 R10 2.70854 -0.00001 0.00000 -0.00003 -0.00003 2.70851 R11 2.71199 -0.00000 0.00000 -0.00001 -0.00001 2.71199 R12 2.57926 0.00000 0.00000 0.00002 0.00002 2.57928 R13 2.04073 0.00000 0.00000 0.00000 0.00000 2.04073 R14 2.66889 -0.00000 0.00000 -0.00002 -0.00002 2.66887 R15 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R16 2.66777 0.00000 0.00000 0.00001 0.00001 2.66778 R17 2.49899 0.00000 0.00000 0.00001 0.00001 2.49900 R18 2.57583 -0.00000 0.00000 -0.00001 -0.00001 2.57582 R19 2.04473 -0.00000 0.00000 -0.00000 -0.00000 2.04473 R20 2.04074 0.00000 0.00000 0.00001 0.00001 2.04075 R21 1.83121 -0.00000 0.00000 -0.00000 -0.00000 1.83121 A1 1.88743 0.00001 0.00000 0.00007 0.00007 1.88751 A2 1.91999 0.00000 0.00000 0.00005 0.00005 1.92005 A3 2.01087 -0.00000 0.00000 -0.00011 -0.00011 2.01076 A4 1.84538 -0.00000 0.00000 0.00001 0.00001 1.84539 A5 1.88884 -0.00000 0.00000 -0.00005 -0.00005 1.88879 A6 1.90383 0.00000 0.00000 0.00002 0.00002 1.90385 A7 1.98388 0.00001 0.00000 0.00008 0.00008 1.98396 A8 2.14760 -0.00000 0.00000 -0.00007 -0.00007 2.14753 A9 2.15170 -0.00000 0.00000 -0.00001 -0.00001 2.15169 A10 2.01432 -0.00000 0.00000 -0.00004 -0.00004 2.01428 A11 1.88806 0.00001 0.00000 0.00012 0.00012 1.88818 A12 1.91655 -0.00000 0.00000 -0.00010 -0.00010 1.91645 A13 1.89119 0.00000 0.00000 0.00009 0.00009 1.89128 A14 1.90263 0.00000 0.00000 -0.00004 -0.00004 1.90259 A15 1.84322 -0.00000 0.00000 -0.00002 -0.00002 1.84320 A16 2.12122 -0.00000 0.00000 0.00001 0.00001 2.12123 A17 2.12304 -0.00000 0.00000 -0.00004 -0.00004 2.12300 A18 2.03892 0.00000 0.00000 0.00003 0.00003 2.03895 A19 2.12460 -0.00000 0.00000 -0.00001 -0.00001 2.12459 A20 2.09507 0.00000 0.00000 0.00001 0.00001 2.09508 A21 2.06342 0.00000 0.00000 0.00001 0.00001 2.06343 A22 2.08692 -0.00000 0.00000 -0.00001 -0.00001 2.08691 A23 2.10455 -0.00000 0.00000 -0.00001 -0.00001 2.10455 A24 2.09171 0.00000 0.00000 0.00001 0.00001 2.09172 A25 2.10335 0.00000 0.00000 0.00001 0.00001 2.10336 A26 2.14423 0.00000 0.00000 0.00000 0.00000 2.14423 A27 2.03561 -0.00000 0.00000 -0.00002 -0.00002 2.03559 A28 2.08657 -0.00000 0.00000 -0.00001 -0.00001 2.08656 A29 2.07073 -0.00000 0.00000 -0.00001 -0.00001 2.07072 A30 2.12589 0.00000 0.00000 0.00001 0.00001 2.12590 A31 2.12590 -0.00000 0.00000 -0.00002 -0.00002 2.12588 A32 2.09348 -0.00000 0.00000 -0.00002 -0.00002 2.09346 A33 2.06372 0.00000 0.00000 0.00003 0.00003 2.06375 A34 1.96684 -0.00000 0.00000 -0.00001 -0.00001 1.96684 D1 -1.37471 -0.00000 0.00000 -0.00110 -0.00110 -1.37581 D2 1.76482 -0.00000 0.00000 -0.00120 -0.00120 1.76362 D3 0.63280 -0.00000 0.00000 -0.00101 -0.00101 0.63179 D4 -2.51086 -0.00000 0.00000 -0.00111 -0.00111 -2.51197 D5 2.79316 -0.00000 0.00000 -0.00102 -0.00102 2.79214 D6 -0.35050 -0.00000 0.00000 -0.00112 -0.00112 -0.35162 D7 2.82973 -0.00000 0.00000 0.00019 0.00019 2.82992 D8 -1.33230 -0.00000 0.00000 0.00036 0.00036 -1.33193 D9 0.67117 0.00000 0.00000 0.00035 0.00035 0.67152 D10 -0.30979 -0.00000 0.00000 0.00029 0.00029 -0.30950 D11 1.81137 0.00000 0.00000 0.00047 0.00047 1.81183 D12 -2.46835 0.00000 0.00000 0.00045 0.00045 -2.46790 D13 3.10583 -0.00000 0.00000 -0.00052 -0.00052 3.10531 D14 -0.03599 -0.00000 0.00000 -0.00048 -0.00048 -0.03648 D15 -0.03802 -0.00000 0.00000 -0.00063 -0.00063 -0.03865 D16 3.10334 -0.00000 0.00000 -0.00060 -0.00060 3.10274 D17 -3.13507 0.00000 0.00000 0.00015 0.00015 -3.13492 D18 -0.00784 0.00000 0.00000 0.00001 0.00001 -0.00783 D19 0.00674 0.00000 0.00000 0.00012 0.00012 0.00686 D20 3.13397 0.00000 0.00000 -0.00002 -0.00002 3.13395 D21 -3.13498 -0.00000 0.00000 -0.00005 -0.00005 -3.13504 D22 -0.00792 -0.00000 0.00000 -0.00015 -0.00015 -0.00807 D23 0.00639 -0.00000 0.00000 -0.00002 -0.00002 0.00637 D24 3.13345 -0.00000 0.00000 -0.00012 -0.00012 3.13333 D25 -0.01285 -0.00000 0.00000 -0.00009 -0.00009 -0.01294 D26 3.13220 -0.00000 0.00000 -0.00011 -0.00011 3.13209 D27 -3.14033 0.00000 0.00000 0.00005 0.00005 -3.14028 D28 0.00471 0.00000 0.00000 0.00003 0.00003 0.00474 D29 0.00626 -0.00000 0.00000 -0.00003 -0.00003 0.00623 D30 -3.13514 0.00000 0.00000 0.00005 0.00005 -3.13510 D31 -3.13875 -0.00000 0.00000 -0.00001 -0.00001 -3.13877 D32 0.00302 0.00000 0.00000 0.00006 0.00006 0.00309 D33 0.00652 0.00000 0.00000 0.00013 0.00013 0.00665 D34 -3.13859 0.00000 0.00000 0.00011 0.00011 -3.13847 D35 -3.13524 -0.00000 0.00000 0.00005 0.00005 -3.13519 D36 0.00283 -0.00000 0.00000 0.00004 0.00004 0.00287 D37 -0.00315 0.00000 0.00000 0.00007 0.00007 -0.00309 D38 3.13862 0.00000 0.00000 0.00014 0.00014 3.13876 D39 -0.01280 -0.00000 0.00000 -0.00010 -0.00010 -0.01289 D40 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D41 3.13243 -0.00000 0.00000 -0.00008 -0.00008 3.13235 D42 0.00513 -0.00000 0.00000 0.00001 0.00001 0.00514 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003177 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-1.025932D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4891 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0853 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4887 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3977 -DE/DX = 0.0 ! ! R7 R(3,4) 1.085 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0983 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0928 -DE/DX = 0.0 ! ! R10 R(7,8) 1.4333 -DE/DX = 0.0 ! ! R11 R(7,12) 1.4351 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3649 -DE/DX = 0.0 ! ! R13 R(8,18) 1.0799 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4123 -DE/DX = 0.0 ! ! R15 R(9,17) 1.084 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4117 -DE/DX = 0.0 ! ! R17 R(10,15) 1.3224 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3631 -DE/DX = 0.0 ! ! R19 R(11,14) 1.082 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0799 -DE/DX = 0.0 ! ! R21 R(15,16) 0.969 -DE/DX = 0.0 ! ! A1 A(2,1,19) 108.1462 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.0105 -DE/DX = 0.0 ! ! A3 A(2,1,21) 115.2081 -DE/DX = 0.0 ! ! A4 A(19,1,20) 105.7332 -DE/DX = 0.0 ! ! A5 A(19,1,21) 108.22 -DE/DX = 0.0 ! ! A6 A(20,1,21) 109.0826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6724 -DE/DX = 0.0 ! ! A8 A(1,2,7) 123.0445 -DE/DX = 0.0 ! ! A9 A(3,2,7) 123.2829 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.4098 -DE/DX = 0.0 ! ! A11 A(2,3,5) 108.1846 -DE/DX = 0.0 ! ! A12 A(2,3,6) 109.8045 -DE/DX = 0.0 ! ! A13 A(4,3,5) 108.3624 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.0105 -DE/DX = 0.0 ! ! A15 A(5,3,6) 105.6076 -DE/DX = 0.0 ! ! A16 A(2,7,8) 121.5376 -DE/DX = 0.0 ! ! A17 A(2,7,12) 121.639 -DE/DX = 0.0 ! ! A18 A(8,7,12) 116.8235 -DE/DX = 0.0 ! ! A19 A(7,8,9) 121.7299 -DE/DX = 0.0 ! ! A20 A(7,8,18) 120.0391 -DE/DX = 0.0 ! ! A21 A(9,8,18) 118.2259 -DE/DX = 0.0 ! ! A22 A(8,9,10) 119.5713 -DE/DX = 0.0 ! ! A23 A(8,9,17) 120.5817 -DE/DX = 0.0 ! ! A24 A(10,9,17) 119.8467 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.5138 -DE/DX = 0.0 ! ! A26 A(9,10,15) 122.8553 -DE/DX = 0.0 ! ! A27 A(11,10,15) 116.6309 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.5511 -DE/DX = 0.0 ! ! A29 A(10,11,14) 118.6434 -DE/DX = 0.0 ! ! A30 A(12,11,14) 121.8052 -DE/DX = 0.0 ! ! A31 A(7,12,11) 121.8042 -DE/DX = 0.0 ! ! A32 A(7,12,13) 119.9463 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.2443 -DE/DX = 0.0 ! ! A34 A(10,15,16) 112.6914 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -78.8279 -DE/DX = 0.0 ! ! D2 D(19,1,2,7) 101.0478 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 36.1987 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) -143.9255 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 159.9777 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) -20.1465 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 162.1425 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -76.3141 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 38.4754 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -17.733 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 103.8105 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -141.4001 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 177.9214 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) -2.0899 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -2.2147 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) 177.774 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) -179.6178 -DE/DX = 0.0 ! ! D18 D(2,7,8,18) -0.4486 -DE/DX = 0.0 ! ! D19 D(12,7,8,9) 0.393 -DE/DX = 0.0 ! ! D20 D(12,7,8,18) 179.5622 -DE/DX = 0.0 ! ! D21 D(2,7,12,11) -179.6243 -DE/DX = 0.0 ! ! D22 D(2,7,12,13) -0.4623 -DE/DX = 0.0 ! ! D23 D(8,7,12,11) 0.3649 -DE/DX = 0.0 ! ! D24 D(8,7,12,13) 179.5269 -DE/DX = 0.0 ! ! D25 D(7,8,9,10) -0.7413 -DE/DX = 0.0 ! ! D26 D(7,8,9,17) 179.4554 -DE/DX = 0.0 ! ! D27 D(18,8,9,10) -179.9251 -DE/DX = 0.0 ! ! D28 D(18,8,9,17) 0.2717 -DE/DX = 0.0 ! ! D29 D(8,9,10,11) 0.3571 -DE/DX = 0.0 ! ! D30 D(8,9,10,15) -179.6277 -DE/DX = 0.0 ! ! D31 D(17,9,10,11) -179.8382 -DE/DX = 0.0 ! ! D32 D(17,9,10,15) 0.177 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) 0.3811 -DE/DX = 0.0 ! ! D34 D(9,10,11,14) -179.8213 -DE/DX = 0.0 ! ! D35 D(15,10,11,12) -179.6331 -DE/DX = 0.0 ! ! D36 D(15,10,11,14) 0.1645 -DE/DX = 0.0 ! ! D37 D(9,10,15,16) -0.1768 -DE/DX = 0.0 ! ! D38 D(11,10,15,16) 179.8378 -DE/DX = 0.0 ! ! D39 D(10,11,12,7) -0.7388 -DE/DX = 0.0 ! ! D40 D(10,11,12,13) -179.9145 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) 179.4702 -DE/DX = 0.0 ! ! D42 D(14,11,12,13) 0.2945 -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 0.803560D+00 0.204245D+01 0.681287D+01 x 0.786665D+00 0.199950D+01 0.666962D+01 y -0.120054D-01 -0.305147D-01 -0.101786D+00 z 0.163472D+00 0.415505D+00 0.138598D+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 0.117923D+03 0.174743D+02 0.194428D+02 aniso 0.115441D+03 0.171065D+02 0.190336D+02 xx 0.164776D+03 0.244173D+02 0.271679D+02 yx -0.725394D+00 -0.107492D+00 -0.119601D+00 yy 0.606375D+02 0.898555D+01 0.999777D+01 zx -0.405983D+02 -0.601605D+01 -0.669375D+01 zy -0.769915D+00 -0.114090D+00 -0.126942D+00 zz 0.128354D+03 0.190201D+02 0.211628D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03119299 0.01472139 0.02388044 6 -2.73587424 0.10766019 0.52769913 6 -3.38294366 0.20530633 3.26380758 1 -5.28397102 0.84038379 3.69627890 1 -3.13289441 -1.69642001 4.05654362 1 -2.02974002 1.40514185 4.26060352 6 -4.55028087 0.10794756 -1.39178809 6 -7.20107565 0.11636797 -0.83555669 6 -8.97921501 0.10238132 -2.70387186 6 -8.20588278 0.10878692 -5.25825389 6 -5.61368608 0.11509936 -5.88870005 6 -3.84970829 0.10036972 -4.01172265 1 -1.87831811 0.10825775 -4.53913851 1 -5.08537085 0.12530960 -7.86396902 8 -9.82224623 0.10963446 -7.16411308 1 -11.56762692 0.10009202 -6.61013606 1 -10.97516208 0.09252441 -2.24299129 1 -7.83809557 0.10883900 1.10318639 1 0.79062594 1.93570585 0.23007690 1 0.97440486 -1.11803331 1.46867848 1 0.55869441 -0.68795020 -1.82918571 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.803560D+00 0.204245D+01 0.681287D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.803560D+00 0.204245D+01 0.681287D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.117923D+03 0.174743D+02 0.194428D+02 aniso 0.115441D+03 0.171065D+02 0.190336D+02 xx 0.146055D+03 0.216431D+02 0.240812D+02 yx 0.232482D+00 0.344502D-01 0.383310D-01 yy 0.606126D+02 0.898186D+01 0.999367D+01 zx 0.444804D+02 0.659131D+01 0.733382D+01 zy -0.115608D+00 -0.171313D-01 -0.190611D-01 zz 0.147101D+03 0.217981D+02 0.242536D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H11O1(1+)\BESSELMAN\0 6-Jan-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C9H11O(+1) BPA electrophile 1 C1\\1,1\C,0.015827053 4,0.0078005977,-0.0134723626\C,-0.0207268293,0.0351931493,1.4749819576 \C,1.3276221407,0.061062306,2.1055198423\H,1.3509104258,0.3814230237,3 .1419267769\H,1.7530121346,-0.9497605075,2.046287071\H,1.9975394788,0. 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DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 1 hours 10 minutes 16.9 seconds. Elapsed time: 0 days 1 hours 10 minutes 34.8 seconds. File lengths (MBytes): RWF= 197 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 6 01:18:18 2025.