Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385237/Gau-387935.inp" -scrdir="/scratch/webmo-1704971/385237/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 387937. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC,AddRedundant) FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=120,26=3,38=1/1,3; 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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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; --------------------------- C9H11ON 2-methylacetanilide --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 C 4 B12 3 A11 8 D10 0 H 13 B13 4 A12 3 D11 0 H 13 B14 4 A13 3 D12 0 H 13 B15 4 A14 3 D13 0 O 1 B16 2 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 2 B21 1 A20 17 D19 0 Variables: B1 1.37854 B2 1.42718 B3 1.41084 B4 1.40184 B5 1.38622 B6 1.3876 B7 1.38262 B8 1.08592 B9 1.0831 B10 1.08292 B11 1.08387 B12 1.51018 B13 1.09093 B14 1.08839 B15 1.08839 B16 1.21324 B17 1.52349 B18 1.09088 B19 1.09088 B20 1.09112 B21 1.00738 A1 137.02538 A2 128.58448 A3 116.76062 A4 123.87237 A5 118.73067 A6 119.01862 A7 118.79481 A8 121.11135 A9 120.95322 A10 118.79474 A11 126.54201 A12 109.06099 A13 112.18409 A14 112.18409 A15 126.21229 A16 113.43645 A17 108.24032 A18 108.24032 A19 114.7768 A20 112.25051 D1 0. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 -180. D8 -180. D9 -180. D10 -180. D11 -180. D12 -59.7395 D13 59.7395 D14 0. D15 -180. D16 121.9225 D17 -121.9225 D18 0. D19 180. The following ModRedundant input section has been read: D 1 2 3 4 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3785 estimate D2E/DX2 ! ! R2 R(1,17) 1.2132 estimate D2E/DX2 ! ! R3 R(1,18) 1.5235 estimate D2E/DX2 ! ! R4 R(2,3) 1.4272 estimate D2E/DX2 ! ! R5 R(2,22) 1.0074 estimate D2E/DX2 ! ! R6 R(3,4) 1.4108 estimate D2E/DX2 ! ! R7 R(3,8) 1.4049 estimate D2E/DX2 ! ! R8 R(4,5) 1.4018 estimate D2E/DX2 ! ! R9 R(4,13) 1.5102 estimate D2E/DX2 ! ! R10 R(5,6) 1.3862 estimate D2E/DX2 ! ! R11 R(5,12) 1.0839 estimate D2E/DX2 ! ! R12 R(6,7) 1.3876 estimate D2E/DX2 ! ! R13 R(6,11) 1.0829 estimate D2E/DX2 ! ! R14 R(7,8) 1.3826 estimate D2E/DX2 ! ! R15 R(7,10) 1.0831 estimate D2E/DX2 ! ! R16 R(8,9) 1.0859 estimate D2E/DX2 ! ! R17 R(13,14) 1.0909 estimate D2E/DX2 ! ! R18 R(13,15) 1.0884 estimate D2E/DX2 ! ! R19 R(13,16) 1.0884 estimate D2E/DX2 ! ! R20 R(18,19) 1.0909 estimate D2E/DX2 ! ! R21 R(18,20) 1.0909 estimate D2E/DX2 ! ! R22 R(18,21) 1.0911 estimate D2E/DX2 ! ! A1 A(2,1,17) 126.2123 estimate D2E/DX2 ! ! A2 A(2,1,18) 113.4364 estimate D2E/DX2 ! ! A3 A(17,1,18) 120.3513 estimate D2E/DX2 ! ! A4 A(1,2,3) 137.0254 estimate D2E/DX2 ! ! A5 A(1,2,22) 112.2505 estimate D2E/DX2 ! ! A6 A(3,2,22) 110.7241 estimate D2E/DX2 ! ! A7 A(2,3,4) 128.5845 estimate D2E/DX2 ! ! A8 A(2,3,8) 112.3494 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.0661 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.7606 estimate D2E/DX2 ! ! A11 A(3,4,13) 126.542 estimate D2E/DX2 ! ! A12 A(5,4,13) 116.6974 estimate D2E/DX2 ! ! A13 A(4,5,6) 123.8724 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.3329 estimate D2E/DX2 ! ! A15 A(6,5,12) 118.7947 estimate D2E/DX2 ! ! A16 A(5,6,7) 118.7307 estimate D2E/DX2 ! ! A17 A(5,6,11) 120.3161 estimate D2E/DX2 ! ! A18 A(7,6,11) 120.9532 estimate D2E/DX2 ! ! A19 A(6,7,8) 119.0186 estimate D2E/DX2 ! ! A20 A(6,7,10) 121.1113 estimate D2E/DX2 ! ! A21 A(8,7,10) 119.87 estimate D2E/DX2 ! ! A22 A(3,8,7) 122.5516 estimate D2E/DX2 ! ! A23 A(3,8,9) 118.6536 estimate D2E/DX2 ! ! A24 A(7,8,9) 118.7948 estimate D2E/DX2 ! ! A25 A(4,13,14) 109.061 estimate D2E/DX2 ! ! A26 A(4,13,15) 112.1841 estimate D2E/DX2 ! ! A27 A(4,13,16) 112.1841 estimate D2E/DX2 ! ! A28 A(14,13,15) 108.526 estimate D2E/DX2 ! ! A29 A(14,13,16) 108.526 estimate D2E/DX2 ! ! A30 A(15,13,16) 106.223 estimate D2E/DX2 ! ! A31 A(1,18,19) 108.2403 estimate D2E/DX2 ! ! A32 A(1,18,20) 108.2403 estimate D2E/DX2 ! ! A33 A(1,18,21) 114.7768 estimate D2E/DX2 ! ! A34 A(19,18,20) 107.4362 estimate D2E/DX2 ! ! A35 A(19,18,21) 108.9533 estimate D2E/DX2 ! ! A36 A(20,18,21) 108.9533 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(17,1,2,22) 180.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(18,1,2,22) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,18,19) 121.9225 estimate D2E/DX2 ! ! D6 D(2,1,18,20) -121.9225 estimate D2E/DX2 ! ! D7 D(2,1,18,21) 0.0 estimate D2E/DX2 ! ! D8 D(17,1,18,19) -58.0775 estimate D2E/DX2 ! ! D9 D(17,1,18,20) 58.0775 estimate D2E/DX2 ! ! D10 D(17,1,18,21) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.0 Frozen ! ! D12 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D13 D(22,2,3,4) -180.0 estimate D2E/DX2 ! ! D14 D(22,2,3,8) 0.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D17 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D21 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D22 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D27 D(3,4,13,14) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,13,15) -59.7395 estimate D2E/DX2 ! ! D29 D(3,4,13,16) 59.7395 estimate D2E/DX2 ! ! D30 D(5,4,13,14) 0.0 estimate D2E/DX2 ! ! D31 D(5,4,13,15) 120.2605 estimate D2E/DX2 ! ! D32 D(5,4,13,16) -120.2605 estimate D2E/DX2 ! ! D33 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D34 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D35 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D36 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D38 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D39 D(11,6,7,8) -180.0 estimate D2E/DX2 ! ! D40 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D41 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D42 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D43 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D44 D(10,7,8,9) 0.0 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= 112 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.378537 3 6 0 0.972873 0.000000 2.422743 4 6 0 2.379570 0.000000 2.314747 5 6 0 3.104733 0.000000 3.514458 6 6 0 2.519396 0.000000 4.771040 7 6 0 1.134770 0.000000 4.861886 8 6 0 0.386353 0.000000 3.699340 9 1 0 -0.696951 0.000000 3.774667 10 1 0 0.637042 0.000000 5.823844 11 1 0 3.135990 -0.000000 5.661283 12 1 0 4.186194 0.000000 3.442288 13 6 0 3.183237 0.000000 1.036165 14 1 0 4.245814 0.000000 1.283256 15 1 0 2.971949 -0.870497 0.417960 16 1 0 2.971949 0.870497 0.417960 17 8 0 0.978885 0.000000 -0.716758 18 6 0 -1.397804 0.000000 -0.605940 19 1 0 -1.493190 0.879377 -1.244392 20 1 0 -1.493190 -0.879377 -1.244392 21 1 0 -2.211375 0.000000 0.121138 22 1 0 -0.932369 0.000000 1.759989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378537 0.000000 3 C 2.610778 1.427182 0.000000 4 C 3.319700 2.557116 1.410837 0.000000 5 C 4.689433 3.768491 2.395134 1.401844 0.000000 6 C 5.395385 4.225687 2.811803 2.460270 1.386225 7 C 4.992558 3.663526 2.444510 2.835039 2.386695 8 C 3.719461 2.352742 1.404887 2.426935 2.724660 9 H 3.838470 2.495431 2.148490 3.405341 3.810578 10 H 5.858582 4.490721 3.417641 3.917929 3.379757 11 H 6.471829 5.308140 3.894512 3.430959 2.147053 12 H 5.419739 4.667258 3.371188 2.129611 1.083867 13 C 3.347631 3.201596 2.609274 1.510183 2.479536 14 H 4.435502 4.246883 3.465627 2.132332 2.506059 15 H 3.124890 3.242368 2.961963 2.169442 3.219270 16 H 3.124890 3.242368 2.961963 2.169442 3.219270 17 O 1.213243 2.312678 3.139506 3.339452 4.735231 18 C 1.523489 2.427345 3.846170 4.774826 6.103319 19 H 2.133408 3.143672 4.505846 5.332827 6.675391 20 H 2.133408 3.143672 4.505846 5.332827 6.675391 21 H 2.214690 2.543861 3.928971 5.088093 6.306791 22 H 1.991701 1.007382 2.017224 3.358080 4.401858 6 7 8 9 10 6 C 0.000000 7 C 1.387602 0.000000 8 C 2.387135 1.382621 0.000000 9 H 3.367142 2.130082 1.085919 0.000000 10 H 2.156768 1.083096 2.139243 2.445131 0.000000 11 H 1.082923 2.154975 3.377829 4.272091 2.504230 12 H 2.131619 3.365478 3.808526 4.894444 4.274142 13 C 3.793413 4.339626 3.862003 4.749237 5.422636 14 H 3.891679 4.741855 4.553340 5.535165 5.800015 15 H 4.462273 4.886867 4.267380 5.048373 5.952574 16 H 4.462273 4.886867 4.267380 5.048373 5.952574 17 O 5.699922 5.580821 4.455673 4.793884 6.549529 18 C 6.652546 6.025865 4.660327 4.436317 6.744087 19 H 7.284200 6.705677 5.361574 5.157349 7.434457 20 H 7.284200 6.705677 5.361574 5.157349 7.434457 21 H 6.633384 5.802704 4.421732 3.954965 6.374506 22 H 4.580514 3.727577 2.345232 2.028386 4.356371 11 12 13 14 15 11 H 0.000000 12 H 2.454968 0.000000 13 C 4.625360 2.606790 0.000000 14 H 4.516507 2.159856 1.090928 0.000000 15 H 5.317623 3.373236 1.088386 1.768964 0.000000 16 H 5.317623 3.373236 1.088386 1.768964 1.740994 17 O 6.732943 5.252095 2.816364 3.830519 2.453090 18 C 7.735204 6.897042 4.866461 5.951427 4.571747 19 H 8.360082 7.415773 5.276667 6.332335 5.075720 20 H 8.360082 7.415773 5.276667 6.332335 4.764552 21 H 7.699839 7.208254 5.471664 6.560930 5.264286 22 H 5.636635 5.387933 4.178772 5.200082 4.219302 16 17 18 19 20 16 H 0.000000 17 O 2.453090 0.000000 18 C 4.571747 2.379271 0.000000 19 H 4.764552 2.676351 1.090882 0.000000 20 H 5.075720 2.676351 1.090882 1.758753 0.000000 21 H 5.264286 3.298458 1.091119 1.775884 1.775884 22 H 4.219302 3.128445 2.411275 3.180272 3.180272 21 22 21 H 0.000000 22 H 2.078867 0.000000 Stoichiometry C9H11NO Framework group CS[SG(C9H7NO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802229 -1.382789 -0.000000 2 7 0 -1.290826 -0.102621 -0.000000 3 6 0 0.000000 0.506162 -0.000000 4 6 0 1.266256 -0.115978 0.000000 5 6 0 2.384735 0.729108 0.000000 6 6 0 2.307327 2.113170 0.000000 7 6 0 1.055206 2.711195 -0.000000 8 6 0 -0.071082 1.909249 -0.000000 9 1 0 -1.049140 2.381080 -0.000000 10 1 0 0.949857 3.789155 -0.000000 11 1 0 3.210181 2.711147 0.000000 12 1 0 3.362254 0.260894 0.000000 13 6 0 1.538253 -1.601464 0.000000 14 1 0 2.616672 -1.766194 0.000000 15 1 0 1.112703 -2.097173 0.870497 16 1 0 1.112703 -2.097173 -0.870497 17 8 0 -1.159094 -2.411543 0.000000 18 6 0 -3.325078 -1.426940 -0.000000 19 1 0 -3.650507 -1.984448 -0.879377 20 1 0 -3.650507 -1.984448 0.879377 21 1 0 -3.810867 -0.449930 0.000000 22 1 0 -2.015155 0.597498 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2866264 0.7343303 0.5596292 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 278 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 256 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.7587777649 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 363 RedAO= T EigKep= 1.68D-06 NBF= 256 107 NBsUse= 362 1.00D-06 EigRej= 5.80D-07 NBFU= 255 107 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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 of the initial guess is 1-A'. 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) = -479.715978098 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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 -- -19.09426 -14.36189 -10.28616 -10.23171 -10.19094 Alpha occ. eigenvalues -- -10.18359 -10.18261 -10.17852 -10.17465 -10.17322 Alpha occ. eigenvalues -- -10.15323 -1.04979 -0.95265 -0.86191 -0.77936 Alpha occ. eigenvalues -- -0.77201 -0.73205 -0.68800 -0.63315 -0.62372 Alpha occ. eigenvalues -- -0.56005 -0.54103 -0.50160 -0.48788 -0.46359 Alpha occ. eigenvalues -- -0.46070 -0.44508 -0.41986 -0.41717 -0.41603 Alpha occ. eigenvalues -- -0.41114 -0.38734 -0.38655 -0.36539 -0.35932 Alpha occ. eigenvalues -- -0.35020 -0.31686 -0.26424 -0.25593 -0.22895 Alpha virt. eigenvalues -- -0.03112 -0.01910 -0.01354 0.00850 0.01611 Alpha virt. eigenvalues -- 0.02864 0.02879 0.03653 0.04381 0.04425 Alpha virt. eigenvalues -- 0.05646 0.05803 0.05958 0.07301 0.07359 Alpha virt. eigenvalues -- 0.08614 0.08948 0.09207 0.09704 0.11202 Alpha virt. eigenvalues -- 0.11669 0.11897 0.12031 0.13716 0.13756 Alpha virt. eigenvalues -- 0.14562 0.14610 0.15613 0.15617 0.16824 Alpha virt. eigenvalues -- 0.16979 0.17698 0.18201 0.18308 0.18929 Alpha virt. eigenvalues -- 0.19633 0.20413 0.20730 0.20856 0.21277 Alpha virt. eigenvalues -- 0.22328 0.22422 0.23095 0.23250 0.23644 Alpha virt. eigenvalues -- 0.23766 0.24408 0.24909 0.25147 0.26475 Alpha virt. eigenvalues -- 0.26899 0.27118 0.28280 0.29282 0.30053 Alpha virt. eigenvalues -- 0.31680 0.32088 0.33009 0.33172 0.33857 Alpha virt. eigenvalues -- 0.34563 0.35665 0.36299 0.37793 0.40169 Alpha virt. eigenvalues -- 0.40387 0.41361 0.43926 0.44132 0.46614 Alpha virt. eigenvalues -- 0.47291 0.48891 0.50514 0.51073 0.52350 Alpha virt. eigenvalues -- 0.52539 0.52715 0.53441 0.54000 0.55518 Alpha virt. eigenvalues -- 0.55693 0.56300 0.57325 0.57401 0.59690 Alpha virt. eigenvalues -- 0.61423 0.61433 0.62069 0.62711 0.63077 Alpha virt. eigenvalues -- 0.63532 0.64012 0.64401 0.65316 0.66806 Alpha virt. eigenvalues -- 0.68285 0.68730 0.69315 0.70608 0.70854 Alpha virt. eigenvalues -- 0.71893 0.72287 0.73054 0.75656 0.76319 Alpha virt. eigenvalues -- 0.76649 0.77506 0.78805 0.79759 0.80334 Alpha virt. eigenvalues -- 0.80359 0.82005 0.82533 0.83073 0.84376 Alpha virt. eigenvalues -- 0.84586 0.85678 0.88005 0.88330 0.89188 Alpha virt. eigenvalues -- 0.91172 0.92439 0.95404 0.95989 1.00049 Alpha virt. eigenvalues -- 1.01028 1.02386 1.03615 1.06442 1.07020 Alpha virt. eigenvalues -- 1.07635 1.11591 1.12982 1.13040 1.14150 Alpha virt. eigenvalues -- 1.15988 1.16874 1.18149 1.19154 1.22616 Alpha virt. eigenvalues -- 1.24280 1.25111 1.26869 1.27296 1.27374 Alpha virt. eigenvalues -- 1.29081 1.31069 1.31348 1.32244 1.33074 Alpha virt. eigenvalues -- 1.34888 1.36753 1.36774 1.38650 1.39505 Alpha virt. eigenvalues -- 1.43138 1.44617 1.44732 1.47262 1.49518 Alpha virt. eigenvalues -- 1.51993 1.55615 1.57187 1.58010 1.59679 Alpha virt. eigenvalues -- 1.61114 1.61857 1.62127 1.65049 1.67831 Alpha virt. eigenvalues -- 1.68782 1.69978 1.76603 1.76887 1.79009 Alpha virt. eigenvalues -- 1.80177 1.82001 1.85999 1.86177 1.88942 Alpha virt. eigenvalues -- 1.91935 1.93590 1.94721 1.96920 2.01321 Alpha virt. eigenvalues -- 2.07334 2.11157 2.13650 2.14616 2.15870 Alpha virt. eigenvalues -- 2.18199 2.23212 2.24989 2.25419 2.26910 Alpha virt. eigenvalues -- 2.29823 2.32162 2.33131 2.34614 2.35444 Alpha virt. eigenvalues -- 2.35831 2.39328 2.45858 2.49691 2.50956 Alpha virt. eigenvalues -- 2.57005 2.63518 2.63921 2.65488 2.66001 Alpha virt. eigenvalues -- 2.66898 2.67550 2.68129 2.71842 2.74943 Alpha virt. eigenvalues -- 2.76191 2.77927 2.79330 2.82152 2.83038 Alpha virt. eigenvalues -- 2.84292 2.85025 2.85800 2.89482 2.89908 Alpha virt. eigenvalues -- 2.91301 2.98563 3.01304 3.07278 3.08811 Alpha virt. eigenvalues -- 3.11523 3.12051 3.13034 3.16003 3.17346 Alpha virt. eigenvalues -- 3.17649 3.19025 3.23227 3.23773 3.26163 Alpha virt. eigenvalues -- 3.28152 3.29104 3.30178 3.31007 3.33593 Alpha virt. eigenvalues -- 3.34954 3.35552 3.36561 3.39254 3.43522 Alpha virt. eigenvalues -- 3.44802 3.47181 3.47431 3.48220 3.49304 Alpha virt. eigenvalues -- 3.49804 3.50137 3.53949 3.56291 3.58535 Alpha virt. eigenvalues -- 3.59638 3.60253 3.61784 3.63266 3.64221 Alpha virt. eigenvalues -- 3.67412 3.69383 3.70958 3.73864 3.73947 Alpha virt. eigenvalues -- 3.78089 3.79525 3.80809 3.84322 3.86050 Alpha virt. eigenvalues -- 3.91671 3.93414 3.93631 3.94545 3.97035 Alpha virt. eigenvalues -- 3.97976 4.05046 4.08020 4.18445 4.20023 Alpha virt. eigenvalues -- 4.24001 4.24554 4.28261 4.34493 4.39517 Alpha virt. eigenvalues -- 4.44422 4.59042 4.64429 4.78411 4.85911 Alpha virt. eigenvalues -- 4.95633 5.06873 5.07846 5.10375 5.12746 Alpha virt. eigenvalues -- 5.28941 5.32814 5.40585 5.61371 5.70802 Alpha virt. eigenvalues -- 6.14577 6.84442 6.95783 7.07464 7.26159 Alpha virt. eigenvalues -- 7.30770 23.67361 23.94896 23.97464 24.01168 Alpha virt. eigenvalues -- 24.08552 24.11585 24.12056 24.17055 24.27452 Alpha virt. eigenvalues -- 35.71721 50.06616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176310 0.385949 -0.119910 0.014851 -0.030609 0.020174 2 N 0.385949 6.732332 -0.051684 -0.124868 0.035521 -0.013118 3 C -0.119910 -0.051684 9.342989 -2.602939 0.074372 -0.229372 4 C 0.014851 -0.124868 -2.602939 9.255596 -0.765699 0.340166 5 C -0.030609 0.035521 0.074372 -0.765699 5.917872 0.135138 6 C 0.020174 -0.013118 -0.229372 0.340166 0.135138 5.379630 7 C -0.009480 0.055766 0.065596 -0.641641 0.143824 0.402278 8 C 0.027116 0.002221 0.820015 -0.840136 0.161477 -0.189988 9 H 0.007315 -0.009860 -0.051488 0.023536 -0.005823 0.004344 10 H -0.000098 -0.000177 -0.004143 0.016907 0.014927 -0.047557 11 H -0.000077 0.000390 -0.007585 0.005294 -0.029895 0.406749 12 H 0.000341 0.000175 0.000211 -0.081689 0.394302 -0.030982 13 C -0.017692 0.050097 -0.179821 -0.224627 0.198302 -0.131695 14 H 0.001175 -0.001682 0.027689 -0.102106 0.005769 0.030755 15 H 0.008565 0.003662 -0.073733 0.039641 -0.011932 -0.001879 16 H 0.008565 0.003662 -0.073733 0.039641 -0.011932 -0.001879 17 O 0.385213 0.016411 -0.268832 0.192114 0.014641 0.007323 18 C -0.315676 -0.055936 -0.287634 0.295420 -0.003743 0.014394 19 H -0.030512 0.000973 -0.004371 -0.003999 0.000011 0.000052 20 H -0.030512 0.000973 -0.004371 -0.003999 0.000011 0.000052 21 H -0.056378 -0.007074 0.038935 -0.002902 -0.000595 -0.000411 22 H -0.059008 0.342540 -0.106760 0.063939 -0.001968 0.004183 7 8 9 10 11 12 1 C -0.009480 0.027116 0.007315 -0.000098 -0.000077 0.000341 2 N 0.055766 0.002221 -0.009860 -0.000177 0.000390 0.000175 3 C 0.065596 0.820015 -0.051488 -0.004143 -0.007585 0.000211 4 C -0.641641 -0.840136 0.023536 0.016907 0.005294 -0.081689 5 C 0.143824 0.161477 -0.005823 0.014927 -0.029895 0.394302 6 C 0.402278 -0.189988 0.004344 -0.047557 0.406749 -0.030982 7 C 5.100332 0.648628 -0.054317 0.398397 -0.060615 0.031219 8 C 0.648628 5.446397 0.401996 -0.040563 0.020593 0.002026 9 H -0.054317 0.401996 0.612787 -0.007266 -0.000456 0.000083 10 H 0.398397 -0.040563 -0.007266 0.592109 -0.005079 -0.000487 11 H -0.060615 0.020593 -0.000456 -0.005079 0.591098 -0.006012 12 H 0.031219 0.002026 0.000083 -0.000487 -0.006012 0.598279 13 C 0.033226 -0.022880 0.001502 0.000744 0.002892 0.006948 14 H 0.000360 -0.002324 0.000027 -0.000002 -0.000134 0.005143 15 H -0.001906 -0.008178 0.000004 -0.000001 0.000013 0.000508 16 H -0.001906 -0.008178 0.000004 -0.000001 0.000013 0.000508 17 O -0.002157 -0.017620 -0.000024 -0.000003 -0.000000 -0.000022 18 C -0.011676 -0.064503 0.000192 0.000020 -0.000025 0.000058 19 H 0.000015 0.003047 0.000003 0.000000 -0.000000 0.000000 20 H 0.000015 0.003047 0.000003 0.000000 -0.000000 0.000000 21 H -0.001046 -0.010923 -0.000072 0.000000 0.000000 -0.000000 22 H -0.003796 -0.010631 0.016926 -0.000183 -0.000012 0.000048 13 14 15 16 17 18 1 C -0.017692 0.001175 0.008565 0.008565 0.385213 -0.315676 2 N 0.050097 -0.001682 0.003662 0.003662 0.016411 -0.055936 3 C -0.179821 0.027689 -0.073733 -0.073733 -0.268832 -0.287634 4 C -0.224627 -0.102106 0.039641 0.039641 0.192114 0.295420 5 C 0.198302 0.005769 -0.011932 -0.011932 0.014641 -0.003743 6 C -0.131695 0.030755 -0.001879 -0.001879 0.007323 0.014394 7 C 0.033226 0.000360 -0.001906 -0.001906 -0.002157 -0.011676 8 C -0.022880 -0.002324 -0.008178 -0.008178 -0.017620 -0.064503 9 H 0.001502 0.000027 0.000004 0.000004 -0.000024 0.000192 10 H 0.000744 -0.000002 -0.000001 -0.000001 -0.000003 0.000020 11 H 0.002892 -0.000134 0.000013 0.000013 -0.000000 -0.000025 12 H 0.006948 0.005143 0.000508 0.000508 -0.000022 0.000058 13 C 5.697096 0.390852 0.424027 0.424027 -0.054075 -0.050164 14 H 0.390852 0.590845 -0.028908 -0.028908 0.004423 0.001272 15 H 0.424027 -0.028908 0.546891 -0.030099 -0.014405 0.000252 16 H 0.424027 -0.028908 -0.030099 0.546891 -0.014405 0.000252 17 O -0.054075 0.004423 -0.014405 -0.014405 8.222959 -0.002151 18 C -0.050164 0.001272 0.000252 0.000252 -0.002151 5.824338 19 H -0.001479 0.000000 0.000018 -0.000039 0.000278 0.412050 20 H -0.001479 0.000000 -0.000039 0.000018 0.000278 0.412050 21 H 0.002824 -0.000002 0.000022 0.000022 0.006554 0.387309 22 H -0.004072 0.000047 -0.000030 -0.000030 0.004250 0.056604 19 20 21 22 1 C -0.030512 -0.030512 -0.056378 -0.059008 2 N 0.000973 0.000973 -0.007074 0.342540 3 C -0.004371 -0.004371 0.038935 -0.106760 4 C -0.003999 -0.003999 -0.002902 0.063939 5 C 0.000011 0.000011 -0.000595 -0.001968 6 C 0.000052 0.000052 -0.000411 0.004183 7 C 0.000015 0.000015 -0.001046 -0.003796 8 C 0.003047 0.003047 -0.010923 -0.010631 9 H 0.000003 0.000003 -0.000072 0.016926 10 H 0.000000 0.000000 0.000000 -0.000183 11 H -0.000000 -0.000000 0.000000 -0.000012 12 H 0.000000 0.000000 -0.000000 0.000048 13 C -0.001479 -0.001479 0.002824 -0.004072 14 H 0.000000 0.000000 -0.000002 0.000047 15 H 0.000018 -0.000039 0.000022 -0.000030 16 H -0.000039 0.000018 0.000022 -0.000030 17 O 0.000278 0.000278 0.006554 0.004250 18 C 0.412050 0.412050 0.387309 0.056604 19 H 0.528436 -0.024926 -0.028361 -0.000752 20 H -0.024926 0.528436 -0.028361 -0.000752 21 H -0.028361 -0.028361 0.587177 0.007151 22 H -0.000752 -0.000752 0.007151 0.493593 Mulliken charges: 1 1 C 0.634378 2 N -0.366274 3 C -0.303433 4 C 1.107500 5 C -0.233970 6 C -0.098357 7 C -0.091118 8 C -0.320639 9 H 0.060583 10 H 0.082456 11 H 0.082851 12 H 0.079343 13 C -0.544555 14 H 0.105708 15 H 0.147508 16 H 0.147508 17 O -0.480750 18 C -0.612702 19 H 0.149555 20 H 0.149555 21 H 0.106133 22 H 0.198717 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.634378 2 N -0.167557 3 C -0.303433 4 C 1.107500 5 C -0.154627 6 C -0.015506 7 C -0.008661 8 C -0.260056 13 C -0.143831 17 O -0.480750 18 C -0.207458 Electronic spatial extent (au): = 1990.7591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6385 Y= 2.6681 Z= -0.0000 Tot= 3.1310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2897 YY= -70.4685 ZZ= -69.0870 XY= -2.1000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3254 YY= -5.8534 ZZ= -4.4719 XY= -2.1000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7766 YYY= 29.4737 ZZZ= -0.0000 XYY= 4.9999 XXY= -4.2716 XXZ= -0.0000 XZZ= -9.5322 YZZ= -12.2579 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.7684 YYYY= -1208.3105 ZZZZ= -90.6982 XXXY= -261.7410 XXXZ= 0.0000 YYYX= -310.8695 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -412.4136 XXZZ= -267.3071 YYZZ= -223.1632 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -102.6014 N-N= 5.807587777649D+02 E-N=-2.278069046268D+03 KE= 4.776953736191D+02 Symmetry A' KE= 4.600868354685D+02 Symmetry A" KE= 1.760853815061D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000015145 0.000000000 -0.000067521 2 7 0.000018814 -0.000000000 0.000044061 3 6 -0.000126779 0.000000000 0.000070941 4 6 0.000113305 -0.000000000 0.000062047 5 6 -0.000004284 0.000000000 -0.000123594 6 6 -0.000083301 0.000000000 0.000049688 7 6 0.000090804 -0.000000000 0.000045637 8 6 -0.000014762 0.000000000 -0.000117569 9 1 -0.000000653 -0.000000000 0.000002985 10 1 -0.000008410 0.000000000 -0.000003646 11 1 0.000006838 -0.000000000 -0.000003316 12 1 0.000004933 -0.000000000 0.000005826 13 6 -0.000016622 0.000000000 0.000002300 14 1 0.000003997 -0.000000000 0.000003509 15 1 -0.000006444 0.000008030 -0.000003351 16 1 -0.000006444 -0.000008030 -0.000003351 17 8 0.000018876 -0.000000000 0.000015340 18 6 0.000002171 -0.000000000 0.000013835 19 1 0.000002255 0.000003496 0.000001917 20 1 0.000002255 -0.000003496 0.000001917 21 1 -0.000001621 0.000000000 -0.000000909 22 1 -0.000010072 0.000000000 0.000003255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126779 RMS 0.000038068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084015 RMS 0.000022608 Search for a saddle point. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00455 0.00631 0.01113 0.01432 0.01529 Eigenvalues --- 0.01748 0.01976 0.01997 0.02145 0.02165 Eigenvalues --- 0.02171 0.02262 0.02264 0.02289 0.06705 Eigenvalues --- 0.06999 0.07255 0.07575 0.16000 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 --- 0.22000 0.22482 0.24460 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30033 0.31332 0.34684 Eigenvalues --- 0.34706 0.34711 0.34711 0.35000 0.35000 Eigenvalues --- 0.35288 0.35531 0.35623 0.35643 0.41397 Eigenvalues --- 0.41495 0.41826 0.44750 0.46414 0.46648 Eigenvalues --- 0.47117 0.48225 0.49371 0.984411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D7 D5 D6 D10 D8 1 0.40825 0.40825 0.40825 0.40825 0.40825 D9 D27 D30 D28 D31 1 0.40825 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=4.552363491D-03 Lambda=-1.66487019D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059455 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-03 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60506 0.00003 0.00000 0.00006 0.00006 2.60512 R2 2.29270 0.00001 0.00000 0.00001 0.00001 2.29270 R3 2.87898 -0.00001 0.00000 -0.00003 -0.00003 2.87894 R4 2.69698 -0.00004 0.00000 -0.00010 -0.00010 2.69688 R5 1.90368 0.00001 0.00000 0.00002 0.00002 1.90370 R6 2.66610 0.00005 0.00000 0.00011 0.00011 2.66621 R7 2.65485 -0.00008 0.00000 -0.00018 -0.00018 2.65468 R8 2.64910 -0.00008 0.00000 -0.00019 -0.00019 2.64891 R9 2.85383 -0.00001 0.00000 -0.00004 -0.00004 2.85380 R10 2.61959 0.00006 0.00000 0.00012 0.00012 2.61970 R11 2.04821 0.00001 0.00000 0.00001 0.00001 2.04823 R12 2.62219 -0.00003 0.00000 -0.00007 -0.00007 2.62212 R13 2.04643 0.00000 0.00000 0.00000 0.00000 2.04643 R14 2.61277 0.00006 0.00000 0.00013 0.00013 2.61291 R15 2.04675 0.00000 0.00000 0.00000 0.00000 2.04676 R16 2.05209 0.00000 0.00000 0.00000 0.00000 2.05209 R17 2.06155 0.00000 0.00000 0.00001 0.00001 2.06157 R18 2.05675 -0.00000 0.00000 -0.00001 0.00004 2.05679 R19 2.05675 -0.00000 0.00000 -0.00001 0.00004 2.05679 R20 2.06147 0.00000 0.00000 0.00000 -0.00001 2.06146 R21 2.06147 0.00000 0.00000 0.00000 -0.00001 2.06146 R22 2.06192 0.00000 0.00000 0.00001 0.00001 2.06192 A1 2.20282 -0.00002 0.00000 -0.00008 -0.00008 2.20274 A2 1.97984 -0.00001 0.00000 -0.00006 -0.00006 1.97978 A3 2.10053 0.00003 0.00000 0.00013 0.00013 2.10066 A4 2.39154 -0.00006 0.00000 -0.00029 -0.00029 2.39126 A5 1.95914 0.00003 0.00000 0.00014 0.00014 1.95928 A6 1.93250 0.00003 0.00000 0.00014 0.00014 1.93264 A7 2.24422 -0.00008 0.00000 -0.00033 -0.00033 2.24389 A8 1.96087 0.00006 0.00000 0.00026 0.00026 1.96113 A9 2.07810 0.00002 0.00000 0.00007 0.00007 2.07816 A10 2.03786 0.00002 0.00000 0.00005 0.00005 2.03791 A11 2.20857 -0.00005 0.00000 -0.00019 -0.00019 2.20839 A12 2.03675 0.00003 0.00000 0.00013 0.00013 2.03689 A13 2.16198 -0.00002 0.00000 -0.00009 -0.00009 2.16189 A14 2.04785 0.00002 0.00000 0.00008 0.00008 2.04792 A15 2.07336 0.00000 0.00000 0.00001 0.00001 2.07337 A16 2.07224 0.00001 0.00000 0.00004 0.00004 2.07228 A17 2.09991 -0.00001 0.00000 -0.00008 -0.00008 2.09983 A18 2.11103 0.00001 0.00000 0.00004 0.00004 2.11107 A19 2.07727 0.00000 0.00000 0.00003 0.00003 2.07730 A20 2.11379 0.00001 0.00000 0.00003 0.00003 2.11383 A21 2.09213 -0.00001 0.00000 -0.00007 -0.00007 2.09206 A22 2.13893 -0.00002 0.00000 -0.00010 -0.00010 2.13883 A23 2.07090 0.00002 0.00000 0.00007 0.00007 2.07097 A24 2.07336 0.00001 0.00000 0.00003 0.00003 2.07339 A25 1.90347 0.00000 0.00000 0.00004 0.00004 1.90351 A26 1.95798 -0.00000 0.00000 -0.00002 -0.00004 1.95794 A27 1.95798 -0.00000 0.00000 -0.00002 -0.00004 1.95794 A28 1.89414 0.00000 0.00000 0.00005 0.00005 1.89419 A29 1.89414 0.00000 0.00000 0.00005 0.00005 1.89419 A30 1.85394 -0.00001 0.00000 -0.00010 -0.00005 1.85389 A31 1.88915 -0.00000 0.00000 -0.00002 -0.00002 1.88913 A32 1.88915 -0.00000 0.00000 -0.00002 -0.00002 1.88913 A33 2.00323 0.00000 0.00000 0.00001 0.00001 2.00324 A34 1.87512 0.00001 0.00000 0.00004 0.00056 1.87567 A35 1.90159 -0.00000 0.00000 -0.00001 -0.00024 1.90135 A36 1.90159 -0.00000 0.00000 -0.00001 -0.00024 1.90135 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 2.12795 -0.00000 0.00000 -0.00034 -0.00032 2.12763 D6 -2.12795 0.00000 0.00000 -0.00030 0.00032 -2.12763 D7 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 D8 -1.01364 -0.00000 0.00000 -0.00034 -0.00032 -1.01396 D9 1.01364 0.00000 0.00000 -0.00030 0.00032 1.01396 D10 3.14159 -0.00000 0.00000 -0.00032 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -1.04265 0.00001 0.00000 0.00008 0.00006 -1.04259 D29 1.04265 -0.00001 0.00000 -0.00008 -0.00006 1.04259 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.09894 0.00001 0.00000 0.00008 0.00006 2.09900 D32 -2.09894 -0.00001 0.00000 -0.00008 -0.00006 -2.09900 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002107 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-5.170074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000416 0.000000 0.000248 2 7 0 -0.000156 0.000000 1.378819 3 6 0 0.972547 0.000000 2.423111 4 6 0 2.379281 -0.000000 2.314831 5 6 0 3.104695 -0.000000 3.514274 6 6 0 2.519534 -0.000000 4.771007 7 6 0 1.134964 -0.000000 4.862129 8 6 0 0.386234 0.000000 3.699702 9 1 0 -0.697054 0.000000 3.775253 10 1 0 0.637398 -0.000000 5.824171 11 1 0 3.136341 -0.000000 5.661105 12 1 0 4.186152 -0.000000 3.441916 13 6 0 3.182442 -0.000000 1.035953 14 1 0 4.245130 -0.000000 1.282594 15 1 0 2.970834 -0.870497 0.417820 16 1 0 2.970834 0.870497 0.417820 17 8 0 0.979657 0.000000 -0.716029 18 6 0 -1.397154 0.000000 -0.606186 19 1 0 -1.492402 0.879550 -1.244408 20 1 0 -1.492402 -0.879550 -1.244408 21 1 0 -2.210996 0.000000 0.120593 22 1 0 -0.932641 0.000000 1.760021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378571 0.000000 3 C 2.610613 1.427129 0.000000 4 C 3.319080 2.556919 1.410896 0.000000 5 C 4.688808 3.768324 2.395140 1.401745 0.000000 6 C 5.395006 4.225609 2.811722 2.460177 1.386287 7 C 4.992503 3.663598 2.444420 2.834970 2.386746 8 C 3.719518 2.352827 1.404794 2.426953 2.724778 9 H 3.838896 2.495709 2.148454 3.405389 3.810697 10 H 5.858654 4.490839 3.417534 3.917860 3.379820 11 H 6.471423 5.308068 3.894433 3.430844 2.147064 12 H 5.418991 4.667070 3.371235 2.129578 1.083875 13 C 3.346337 3.201013 2.609185 1.510164 2.479540 14 H 4.434186 4.246376 3.465629 2.132348 2.506190 15 H 3.123381 3.241614 2.961774 2.169412 3.219271 16 H 3.123381 3.241614 2.961774 2.169412 3.219271 17 O 1.213246 2.312665 3.139148 3.338422 4.734052 18 C 1.523472 2.427314 3.846053 4.774286 6.102855 19 H 2.133374 3.143522 4.505583 5.332141 6.674726 20 H 2.133374 3.143522 4.505583 5.332141 6.674726 21 H 2.214684 2.543805 3.928935 5.087762 6.306634 22 H 1.991832 1.007394 2.017282 3.358071 4.401986 6 7 8 9 10 6 C 0.000000 7 C 1.387565 0.000000 8 C 2.387187 1.382691 0.000000 9 H 3.367189 2.130162 1.085920 0.000000 10 H 2.156755 1.083096 2.139265 2.445165 0.000000 11 H 1.082925 2.154965 3.377897 4.272161 2.504258 12 H 2.131689 3.365525 3.808652 4.894570 4.274202 13 C 3.793425 4.339561 3.861908 4.749132 5.422572 14 H 3.891877 4.741963 4.553404 5.535209 5.800143 15 H 4.462249 4.886723 4.267161 5.048120 5.952421 16 H 4.462249 4.886723 4.267161 5.048120 5.952421 17 O 5.699016 5.580320 4.455427 4.794056 6.549150 18 C 6.652417 6.026118 4.660595 4.437020 6.744546 19 H 7.283849 6.705704 5.361633 5.157827 7.434681 20 H 7.283849 6.705704 5.361633 5.157827 7.434681 21 H 6.633570 5.803242 4.422174 3.955826 6.375277 22 H 4.580780 3.728011 2.345590 2.028955 4.356873 11 12 13 14 15 11 H 0.000000 12 H 2.454975 0.000000 13 C 4.625381 2.606932 0.000000 14 H 4.516721 2.160128 1.090934 0.000000 15 H 5.317630 3.373414 1.088407 1.769019 0.000000 16 H 5.317630 3.373414 1.088407 1.769019 1.740993 17 O 6.731948 5.250726 2.814552 3.828552 2.451156 18 C 7.735084 6.896408 4.865113 5.950030 4.570085 19 H 8.359724 7.414933 5.275209 6.330768 5.074066 20 H 8.359724 7.414933 5.275209 6.330768 4.762726 21 H 7.700083 7.207960 5.470562 6.559863 5.262838 22 H 5.636938 5.388025 4.178298 5.199735 4.218575 16 17 18 19 20 16 H 0.000000 17 O 2.451156 0.000000 18 C 4.570085 2.379348 0.000000 19 H 4.762726 2.676540 1.090875 0.000000 20 H 5.074066 2.676540 1.090875 1.759101 0.000000 21 H 5.262838 3.298515 1.091121 1.775729 1.775729 22 H 4.218575 3.128531 2.411371 3.180179 3.180179 21 22 21 H 0.000000 22 H 2.078922 0.000000 Stoichiometry C9H11NO Framework group CS[SG(C9H7NO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802532 -1.381914 -0.000000 2 7 0 -1.291005 -0.101759 -0.000000 3 6 0 0.000000 0.506520 -0.000000 4 6 0 1.265872 -0.116533 0.000000 5 6 0 2.384910 0.727648 0.000000 6 6 0 2.308415 2.111824 0.000000 7 6 0 1.056749 2.710713 0.000000 8 6 0 -0.070187 1.909559 -0.000000 9 1 0 -1.047911 2.382083 -0.000000 10 1 0 0.952123 3.788744 0.000000 11 1 0 3.211713 2.709133 0.000000 12 1 0 3.362119 0.258770 0.000000 13 6 0 1.536544 -1.602243 0.000000 14 1 0 2.614816 -1.767974 0.000000 15 1 0 1.110475 -2.097552 0.870497 16 1 0 1.110475 -2.097552 -0.870497 17 8 0 -1.159405 -2.410677 -0.000000 18 6 0 -3.325370 -1.425847 -0.000000 19 1 0 -3.650866 -1.983029 -0.879550 20 1 0 -3.650866 -1.983029 0.879550 21 1 0 -3.811031 -0.448770 -0.000000 22 1 0 -2.015182 0.598534 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2870258 0.7344348 0.5597146 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 278 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 256 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.7857125774 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 363 RedAO= T EigKep= 1.68D-06 NBF= 256 107 NBsUse= 362 1.00D-06 EigRej= 5.80D-07 NBFU= 255 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385237/Gau-387937.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000239 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -479.715977996 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000002508 0.000000000 -0.000024660 2 7 0.000005831 -0.000000000 0.000023635 3 6 -0.000058247 0.000000000 0.000031457 4 6 0.000068949 -0.000000000 0.000029447 5 6 -0.000004916 0.000000000 -0.000063864 6 6 -0.000054659 0.000000000 0.000033505 7 6 0.000057906 -0.000000000 0.000026320 8 6 -0.000006064 0.000000000 -0.000068194 9 1 -0.000000260 -0.000000000 0.000001280 10 1 -0.000003824 0.000000000 -0.000001282 11 1 0.000001124 -0.000000000 -0.000000173 12 1 -0.000000456 -0.000000000 0.000005642 13 6 0.000018600 -0.000000000 -0.000000997 14 1 0.000003298 -0.000000000 0.000009807 15 1 0.000013693 0.000025324 0.000013670 16 1 0.000013693 -0.000025324 0.000013670 17 8 -0.000061027 0.000000000 -0.000018982 18 6 -0.000015108 -0.000000000 0.000046345 19 1 0.000006839 -0.000022260 -0.000034899 20 1 0.000006839 0.000022260 -0.000034899 21 1 0.000007292 -0.000000000 0.000016582 22 1 -0.000002011 0.000000000 -0.000003411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068949 RMS 0.000024930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181389 RMS 0.000040380 Search for a saddle point. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 ITU= 0 0 Eigenvalues --- 0.00455 0.00631 0.01113 0.01432 0.01529 Eigenvalues --- 0.01748 0.01976 0.01997 0.02145 0.02165 Eigenvalues --- 0.02171 0.02262 0.02264 0.02289 0.06705 Eigenvalues --- 0.06999 0.07255 0.07575 0.16000 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 --- 0.22000 0.22482 0.24460 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.30033 0.31332 0.34684 Eigenvalues --- 0.34706 0.34711 0.34711 0.35000 0.35000 Eigenvalues --- 0.35288 0.35531 0.35623 0.35643 0.41397 Eigenvalues --- 0.41495 0.41826 0.44750 0.46414 0.46648 Eigenvalues --- 0.47117 0.48225 0.49371 0.984411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D7 D5 D9 D10 1 0.40825 0.40825 0.40825 0.40825 0.40825 D8 D28 D31 D27 D30 1 0.40825 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=4.552363491D-03 Lambda=-6.67221687D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154808 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.60D-03 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60512 0.00005 0.00000 0.00009 0.00009 2.60522 R2 2.29270 -0.00004 0.00000 -0.00004 -0.00004 2.29266 R3 2.87894 -0.00000 0.00000 -0.00000 -0.00000 2.87894 R4 2.69688 0.00006 0.00000 0.00013 0.00013 2.69702 R5 1.90370 0.00000 0.00000 0.00000 0.00000 1.90370 R6 2.66621 0.00012 0.00000 0.00027 0.00027 2.66648 R7 2.65468 -0.00003 0.00000 -0.00006 -0.00006 2.65461 R8 2.64891 -0.00003 0.00000 -0.00006 -0.00006 2.64885 R9 2.85380 -0.00000 0.00000 -0.00001 -0.00001 2.85379 R10 2.61970 0.00002 0.00000 0.00004 0.00004 2.61974 R11 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04823 R12 2.62212 -0.00006 0.00000 -0.00013 -0.00013 2.62199 R13 2.04643 0.00000 0.00000 0.00000 0.00000 2.04643 R14 2.61291 0.00003 0.00000 0.00005 0.00005 2.61296 R15 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R16 2.05209 -0.00000 0.00000 -0.00000 -0.00000 2.05209 R17 2.06157 0.00000 0.00000 0.00001 0.00001 2.06158 R18 2.05679 -0.00003 0.00000 -0.00009 0.00002 2.05681 R19 2.05679 -0.00003 0.00000 -0.00009 0.00002 2.05681 R20 2.06146 0.00000 0.00000 0.00000 -0.00003 2.06142 R21 2.06146 0.00000 0.00000 0.00000 -0.00003 2.06142 R22 2.06192 0.00001 0.00000 0.00002 0.00002 2.06194 A1 2.20274 0.00008 0.00000 0.00032 0.00032 2.20306 A2 1.97978 -0.00004 0.00000 -0.00016 -0.00016 1.97963 A3 2.10066 -0.00004 0.00000 -0.00016 -0.00016 2.10050 A4 2.39126 0.00018 0.00000 0.00080 0.00080 2.39206 A5 1.95928 -0.00009 0.00000 -0.00042 -0.00042 1.95886 A6 1.93264 -0.00009 0.00000 -0.00038 -0.00038 1.93226 A7 2.24389 0.00018 0.00000 0.00072 0.00072 2.24461 A8 1.96113 -0.00014 0.00000 -0.00057 -0.00057 1.96056 A9 2.07816 -0.00004 0.00000 -0.00015 -0.00015 2.07801 A10 2.03791 -0.00001 0.00000 -0.00004 -0.00004 2.03787 A11 2.20839 0.00011 0.00000 0.00042 0.00042 2.20881 A12 2.03689 -0.00009 0.00000 -0.00039 -0.00039 2.03650 A13 2.16189 0.00002 0.00000 0.00010 0.00010 2.16199 A14 2.04792 -0.00001 0.00000 -0.00002 -0.00002 2.04790 A15 2.07337 -0.00002 0.00000 -0.00008 -0.00008 2.07329 A16 2.07228 -0.00000 0.00000 -0.00004 -0.00004 2.07224 A17 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09984 A18 2.11107 0.00000 0.00000 0.00004 0.00004 2.11110 A19 2.07730 0.00000 0.00000 -0.00002 -0.00002 2.07728 A20 2.11383 0.00000 0.00000 0.00003 0.00003 2.11385 A21 2.09206 -0.00000 0.00000 -0.00001 -0.00001 2.09205 A22 2.13883 0.00003 0.00000 0.00014 0.00014 2.13897 A23 2.07097 -0.00001 0.00000 -0.00006 -0.00006 2.07091 A24 2.07339 -0.00002 0.00000 -0.00008 -0.00008 2.07331 A25 1.90351 -0.00002 0.00000 -0.00013 -0.00013 1.90338 A26 1.95794 0.00001 0.00000 0.00009 0.00004 1.95798 A27 1.95794 0.00001 0.00000 0.00009 0.00004 1.95798 A28 1.89419 -0.00000 0.00000 -0.00003 -0.00004 1.89415 A29 1.89419 -0.00000 0.00000 -0.00003 -0.00004 1.89415 A30 1.85389 -0.00001 0.00000 0.00001 0.00012 1.85401 A31 1.88913 0.00001 0.00000 0.00003 0.00003 1.88916 A32 1.88913 0.00001 0.00000 0.00003 0.00003 1.88916 A33 2.00324 -0.00002 0.00000 -0.00004 -0.00004 2.00320 A34 1.87567 -0.00004 0.00000 -0.00040 0.00072 1.87639 A35 1.90135 0.00002 0.00000 0.00018 -0.00033 1.90102 A36 1.90135 0.00002 0.00000 0.00018 -0.00033 1.90102 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12763 0.00002 0.00000 -0.00048 -0.00044 2.12719 D6 -2.12763 -0.00002 0.00000 -0.00093 0.00044 -2.12719 D7 0.00000 -0.00000 0.00000 -0.00071 -0.00000 0.00000 D8 -1.01396 0.00002 0.00000 -0.00048 -0.00044 -1.01440 D9 1.01396 -0.00002 0.00000 -0.00093 0.00044 1.01440 D10 3.14159 0.00000 0.00000 -0.00071 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -1.04259 -0.00000 0.00000 -0.00007 -0.00011 -1.04270 D29 1.04259 0.00000 0.00000 0.00007 0.00011 1.04270 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 2.09900 -0.00000 0.00000 -0.00007 -0.00011 2.09890 D32 -2.09900 0.00000 0.00000 0.00007 0.00011 -2.09890 D33 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005246 0.001800 NO RMS Displacement 0.001580 0.001200 NO Predicted change in Energy=-1.804955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000531 0.000000 -0.000525 2 7 0 0.000255 0.000000 1.378095 3 6 0 0.973196 0.000000 2.422262 4 6 0 2.380131 -0.000000 2.314724 5 6 0 3.104838 -0.000000 3.514558 6 6 0 2.519074 -0.000000 4.771034 7 6 0 1.134525 -0.000000 4.861443 8 6 0 0.386401 0.000000 3.698595 9 1 0 -0.696921 0.000000 3.773660 10 1 0 0.636439 -0.000000 5.823217 11 1 0 3.135458 -0.000000 5.661427 12 1 0 4.186335 -0.000000 3.442799 13 6 0 3.184517 -0.000000 1.036623 14 1 0 4.246942 -0.000000 1.284427 15 1 0 2.973609 -0.870544 0.418300 16 1 0 2.973609 0.870544 0.418300 17 8 0 0.977761 0.000000 -0.718063 18 6 0 -1.398791 0.000000 -0.605366 19 1 0 -1.494946 0.879770 -1.243120 20 1 0 -1.494946 -0.879770 -1.243120 21 1 0 -2.211780 0.000000 0.122381 22 1 0 -0.932016 0.000000 1.759823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378620 0.000000 3 C 2.611138 1.427199 0.000000 4 C 3.320833 2.557554 1.411039 0.000000 5 C 4.690322 3.768675 2.395206 1.401714 0.000000 6 C 5.395942 4.225694 2.811845 2.460237 1.386309 7 C 4.992704 3.663371 2.444511 2.835015 2.386679 8 C 3.719302 2.352409 1.404761 2.426944 2.724660 9 H 3.837894 2.494952 2.148387 3.405399 3.810579 10 H 5.858473 4.490416 3.417587 3.917905 3.379778 11 H 6.472413 5.308148 3.894556 3.430880 2.147088 12 H 5.420915 4.667576 3.371314 2.129536 1.083874 13 C 3.349658 3.202519 2.609586 1.510159 2.479216 14 H 4.437581 4.247720 3.465846 2.132252 2.505571 15 H 3.127103 3.243438 2.962324 2.169444 3.218987 16 H 3.127103 3.243438 2.962324 2.169444 3.218987 17 O 1.213225 2.312876 3.140328 3.341323 4.737039 18 C 1.523471 2.427230 3.846147 4.775685 6.103805 19 H 2.133381 3.143309 4.505635 5.333711 6.675890 20 H 2.133381 3.143309 4.505635 5.333711 6.675890 21 H 2.214663 2.543603 3.928552 5.088420 6.306607 22 H 1.991605 1.007395 2.017091 3.358308 4.401737 6 7 8 9 10 6 C 0.000000 7 C 1.387498 0.000000 8 C 2.387137 1.382717 0.000000 9 H 3.367103 2.130134 1.085920 0.000000 10 H 2.156711 1.083096 2.139284 2.445104 0.000000 11 H 1.082926 2.154926 3.377873 4.272095 2.504251 12 H 2.131658 3.365426 3.808534 4.894452 4.274125 13 C 3.793237 4.339553 3.862066 4.749415 5.422563 14 H 3.891267 4.741539 4.553240 5.535167 5.799685 15 H 4.462145 4.886880 4.267532 5.048671 5.952590 16 H 4.462145 4.886880 4.267532 5.048671 5.952590 17 O 5.701389 5.581708 4.456071 4.793760 6.550179 18 C 6.652469 6.025254 4.659505 4.434916 6.743058 19 H 7.283983 6.704760 5.360411 5.155475 7.433029 20 H 7.283983 6.704760 5.360411 5.155475 7.433029 21 H 6.632568 5.801419 4.420390 3.953053 6.372745 22 H 4.580111 3.727015 2.344581 2.027513 4.355597 11 12 13 14 15 11 H 0.000000 12 H 2.454924 0.000000 13 C 4.625064 2.606400 0.000000 14 H 4.515919 2.159223 1.090942 0.000000 15 H 5.317369 3.372853 1.088417 1.769011 0.000000 16 H 5.317369 3.372853 1.088417 1.769011 1.741089 17 O 6.734504 5.254304 2.819343 3.833733 2.456131 18 C 7.735121 6.897917 4.868556 5.953622 4.574235 19 H 8.359869 7.416790 5.279072 6.334964 5.078573 20 H 8.359869 7.416790 5.279072 6.334964 4.767430 21 H 7.698960 7.208401 5.473195 6.562427 5.266278 22 H 5.636210 5.387942 4.179577 5.200732 4.220360 16 17 18 19 20 16 H 0.000000 17 O 2.456131 0.000000 18 C 4.574235 2.379222 0.000000 19 H 4.767430 2.676557 1.090859 0.000000 20 H 5.078573 2.676557 1.090859 1.759541 0.000000 21 H 5.266278 3.298412 1.091132 1.775512 1.775512 22 H 4.220360 3.128445 2.410808 3.179395 3.179395 21 22 21 H 0.000000 22 H 2.078223 0.000000 Stoichiometry C9H11NO Framework group CS[SG(C9H7NO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802059 -1.383860 -0.000000 2 7 0 -1.290559 -0.103640 -0.000000 3 6 0 0.000000 0.505749 -0.000000 4 6 0 1.266968 -0.115397 0.000000 5 6 0 2.384633 0.730550 0.000000 6 6 0 2.306073 2.114632 0.000000 7 6 0 1.053551 2.711574 0.000000 8 6 0 -0.072162 1.908656 -0.000000 9 1 0 -1.050578 2.379743 -0.000000 10 1 0 0.947243 3.789441 0.000000 11 1 0 3.208477 2.713293 0.000000 12 1 0 3.362578 0.263210 0.000000 13 6 0 1.540581 -1.600562 0.000000 14 1 0 2.619208 -1.764016 0.000000 15 1 0 1.115598 -2.096742 0.870544 16 1 0 1.115598 -2.096742 -0.870544 17 8 0 -1.159232 -2.412785 -0.000000 18 6 0 -3.324902 -1.427609 -0.000000 19 1 0 -3.650498 -1.984353 -0.879770 20 1 0 -3.650498 -1.984353 0.879770 21 1 0 -3.810409 -0.450444 -0.000000 22 1 0 -2.015057 0.596323 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2858443 0.7342085 0.5595136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 278 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 256 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.7188722470 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 363 RedAO= T EigKep= 1.68D-06 NBF= 256 107 NBsUse= 362 1.00D-06 EigRej= 5.80D-07 NBFU= 255 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385237/Gau-387937.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000475 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -479.715977508 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000020530 -0.000000000 -0.000003993 2 7 0.000036575 -0.000000000 -0.000012370 3 6 -0.000030451 0.000000000 0.000008299 4 6 -0.000004262 0.000000000 0.000014145 5 6 -0.000006583 0.000000000 -0.000008557 6 6 -0.000009685 0.000000000 0.000016021 7 6 0.000006263 -0.000000000 0.000010934 8 6 0.000016067 -0.000000000 0.000012739 9 1 0.000002203 -0.000000000 0.000008021 10 1 -0.000005028 0.000000000 -0.000001567 11 1 0.000001972 -0.000000000 -0.000001919 12 1 -0.000002224 0.000000000 0.000005501 13 6 -0.000092538 0.000000000 -0.000057249 14 1 -0.000012800 0.000000000 -0.000021975 15 1 -0.000019223 0.000013771 -0.000013664 16 1 -0.000019223 -0.000013771 -0.000013664 17 8 0.000124269 -0.000000000 0.000079513 18 6 -0.000061309 0.000000000 0.000117262 19 1 0.000017868 -0.000051681 -0.000082325 20 1 0.000017868 0.000051681 -0.000082325 21 1 0.000012036 -0.000000000 0.000031289 22 1 0.000007675 -0.000000000 -0.000004116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124269 RMS 0.000034447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502350 RMS 0.000102862 Search for a saddle point. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.19531 0.00455 0.00631 0.01113 0.01432 Eigenvalues --- 0.01529 0.01748 0.01976 0.01997 0.02145 Eigenvalues --- 0.02165 0.02171 0.02262 0.02264 0.02289 Eigenvalues --- 0.06705 0.07015 0.07255 0.15439 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16019 0.22000 Eigenvalues --- 0.22415 0.23022 0.24459 0.24985 0.25000 Eigenvalues --- 0.25034 0.30042 0.31334 0.34676 0.34696 Eigenvalues --- 0.34701 0.34711 0.34912 0.35000 0.35289 Eigenvalues --- 0.35531 0.35623 0.35643 0.39789 0.41388 Eigenvalues --- 0.41756 0.43816 0.46414 0.46635 0.47071 Eigenvalues --- 0.47917 0.49186 0.79951 0.988711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: A34 D5 D8 D9 D6 1 0.56154 -0.34808 -0.34808 0.34808 0.34808 A36 A35 A7 A8 A11 1 -0.25623 -0.25623 -0.11582 0.10058 -0.07786 RFO step: Lambda0=2.446078581D-08 Lambda=-1.37373821D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120303 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.38D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60522 -0.00006 0.00000 -0.00003 -0.00003 2.60518 R2 2.29266 0.00005 0.00000 0.00002 0.00002 2.29268 R3 2.87894 0.00002 0.00000 0.00002 0.00002 2.87896 R4 2.69702 -0.00015 0.00000 -0.00012 -0.00012 2.69690 R5 1.90370 -0.00001 0.00000 -0.00000 -0.00000 1.90370 R6 2.66648 -0.00020 0.00000 -0.00013 -0.00013 2.66635 R7 2.65461 -0.00001 0.00000 -0.00003 -0.00003 2.65458 R8 2.64885 -0.00002 0.00000 -0.00004 -0.00004 2.64882 R9 2.85379 0.00002 0.00000 0.00001 0.00001 2.85380 R10 2.61974 0.00004 0.00000 0.00005 0.00005 2.61979 R11 2.04823 -0.00000 0.00000 -0.00000 -0.00000 2.04822 R12 2.62199 0.00005 0.00000 0.00002 0.00002 2.62201 R13 2.04643 -0.00000 0.00000 0.00000 0.00000 2.04643 R14 2.61296 0.00003 0.00000 0.00004 0.00004 2.61299 R15 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R16 2.05209 -0.00000 0.00000 -0.00000 -0.00000 2.05209 R17 2.06158 -0.00002 0.00000 -0.00002 -0.00002 2.06157 R18 2.05681 0.00000 0.00000 -0.00006 -0.00006 2.05675 R19 2.05681 0.00000 0.00000 -0.00006 -0.00006 2.05675 R20 2.06142 0.00000 0.00000 0.00002 0.00002 2.06145 R21 2.06142 0.00000 0.00000 0.00002 0.00002 2.06145 R22 2.06194 0.00001 0.00000 0.00002 0.00002 2.06196 A1 2.20306 -0.00022 0.00000 -0.00025 -0.00025 2.20281 A2 1.97963 0.00012 0.00000 0.00013 0.00013 1.97976 A3 2.10050 0.00010 0.00000 0.00012 0.00012 2.10062 A4 2.39206 -0.00044 0.00000 -0.00056 -0.00056 2.39150 A5 1.95886 0.00022 0.00000 0.00027 0.00027 1.95913 A6 1.93226 0.00022 0.00000 0.00029 0.00029 1.93255 A7 2.24461 -0.00050 0.00000 -0.00060 -0.00060 2.24401 A8 1.96056 0.00041 0.00000 0.00050 0.00050 1.96106 A9 2.07801 0.00009 0.00000 0.00010 0.00010 2.07811 A10 2.03787 0.00003 0.00000 0.00003 0.00003 2.03790 A11 2.20881 -0.00031 0.00000 -0.00037 -0.00037 2.20844 A12 2.03650 0.00028 0.00000 0.00034 0.00034 2.03684 A13 2.16199 -0.00006 0.00000 -0.00008 -0.00008 2.16192 A14 2.04790 0.00003 0.00000 0.00006 0.00006 2.04797 A15 2.07329 0.00002 0.00000 0.00001 0.00001 2.07330 A16 2.07224 0.00001 0.00000 0.00003 0.00003 2.07227 A17 2.09984 -0.00001 0.00000 -0.00004 -0.00004 2.09980 A18 2.11110 0.00000 0.00000 0.00001 0.00001 2.11111 A19 2.07728 -0.00000 0.00000 0.00001 0.00001 2.07729 A20 2.11385 0.00001 0.00000 0.00002 0.00002 2.11387 A21 2.09205 -0.00000 0.00000 -0.00003 -0.00003 2.09202 A22 2.13897 -0.00008 0.00000 -0.00010 -0.00010 2.13887 A23 2.07091 0.00005 0.00000 0.00008 0.00008 2.07099 A24 2.07331 0.00003 0.00000 0.00002 0.00002 2.07333 A25 1.90338 0.00004 0.00000 0.00006 0.00006 1.90344 A26 1.95798 -0.00001 0.00000 0.00001 0.00001 1.95799 A27 1.95798 -0.00001 0.00000 0.00001 0.00001 1.95799 A28 1.89415 -0.00000 0.00000 0.00001 0.00001 1.89416 A29 1.89415 -0.00000 0.00000 0.00001 0.00001 1.89416 A30 1.85401 -0.00002 0.00000 -0.00011 -0.00011 1.85390 A31 1.88916 0.00002 0.00000 0.00008 0.00008 1.88924 A32 1.88916 0.00002 0.00000 0.00008 0.00008 1.88924 A33 2.00320 -0.00003 0.00000 -0.00015 -0.00015 2.00305 A34 1.87639 -0.00009 0.00000 -0.00040 -0.00040 1.87599 A35 1.90102 0.00004 0.00000 0.00018 0.00018 1.90120 A36 1.90102 0.00004 0.00000 0.00018 0.00018 1.90120 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12719 0.00004 0.00000 0.00020 0.00020 2.12739 D6 -2.12719 -0.00004 0.00000 -0.00020 -0.00020 -2.12739 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 -1.01440 0.00004 0.00000 0.00020 0.00020 -1.01421 D9 1.01440 -0.00004 0.00000 -0.00020 -0.00020 1.01421 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -1.04270 0.00002 0.00000 0.00007 0.00007 -1.04263 D29 1.04270 -0.00002 0.00000 -0.00007 -0.00007 1.04263 D30 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 2.09890 0.00002 0.00000 0.00007 0.00007 2.09896 D32 -2.09890 -0.00002 0.00000 -0.00007 -0.00007 -2.09896 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.004124 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-6.746387D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000185 0.000000 0.000078 2 7 0 -0.000046 0.000000 1.378682 3 6 0 0.972666 0.000000 2.422975 4 6 0 2.379488 -0.000000 2.314850 5 6 0 3.104732 -0.000000 3.514338 6 6 0 2.519434 -0.000000 4.771059 7 6 0 1.134912 -0.000000 4.862033 8 6 0 0.386287 0.000000 3.699483 9 1 0 -0.697003 0.000000 3.774981 10 1 0 0.637200 -0.000000 5.824000 11 1 0 3.136191 -0.000000 5.661194 12 1 0 4.186199 -0.000000 3.442157 13 6 0 3.182861 -0.000000 1.036103 14 1 0 4.245491 -0.000000 1.282992 15 1 0 2.971427 -0.870481 0.417928 16 1 0 2.971427 0.870481 0.417928 17 8 0 0.979193 0.000000 -0.716497 18 6 0 -1.397561 0.000000 -0.605978 19 1 0 -1.493176 0.879650 -1.243999 20 1 0 -1.493176 -0.879650 -1.243999 21 1 0 -2.211080 0.000000 0.121191 22 1 0 -0.932492 0.000000 1.759975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378604 0.000000 3 C 2.610776 1.427135 0.000000 4 C 3.319526 2.557067 1.410971 0.000000 5 C 4.689161 3.768377 2.395157 1.401695 0.000000 6 C 5.395264 4.225636 2.811760 2.460193 1.386334 7 C 4.992615 3.663586 2.444448 2.834979 2.386728 8 C 3.719498 2.352736 1.404746 2.426944 2.724742 9 H 3.838745 2.495596 2.148421 3.405405 3.810659 10 H 5.858656 4.490761 3.417529 3.917869 3.379830 11 H 6.471689 5.308096 3.894471 3.430833 2.147087 12 H 5.419467 4.667181 3.371280 2.129560 1.083874 13 C 3.347054 3.201290 2.609287 1.510166 2.479466 14 H 4.434917 4.246615 3.465681 2.132299 2.506040 15 H 3.124198 3.241980 2.961925 2.169434 3.219202 16 H 3.124198 3.241980 2.961925 2.169434 3.219202 17 O 1.213234 2.312722 3.139480 3.339146 4.734753 18 C 1.523482 2.427328 3.846106 4.774655 6.103084 19 H 2.133457 3.143514 4.505648 5.332609 6.675051 20 H 2.133457 3.143514 4.505648 5.332609 6.675051 21 H 2.214580 2.543611 3.928670 5.087775 6.306449 22 H 1.991764 1.007393 2.017224 3.358139 4.401927 6 7 8 9 10 6 C 0.000000 7 C 1.387508 0.000000 8 C 2.387173 1.382737 0.000000 9 H 3.367142 2.130163 1.085918 0.000000 10 H 2.156731 1.083097 2.139283 2.445113 0.000000 11 H 1.082926 2.154942 3.377911 4.272139 2.504288 12 H 2.131687 3.365472 3.808615 4.894532 4.274175 13 C 3.793420 4.339566 3.861919 4.749189 5.422577 14 H 3.891772 4.741860 4.553337 5.535184 5.800044 15 H 4.462262 4.886777 4.267234 5.048260 5.952476 16 H 4.462262 4.886777 4.267234 5.048260 5.952476 17 O 5.699616 5.580703 4.455605 4.794060 6.549432 18 C 6.652472 6.025990 4.660376 4.436619 6.744247 19 H 7.283938 6.705539 5.361360 5.157309 7.434306 20 H 7.283938 6.705539 5.361360 5.157309 7.434306 21 H 6.633177 5.802693 4.421594 3.955074 6.374538 22 H 4.580658 3.727858 2.345393 2.028720 4.356631 11 12 13 14 15 11 H 0.000000 12 H 2.454922 0.000000 13 C 4.625326 2.606872 0.000000 14 H 4.516547 2.159979 1.090934 0.000000 15 H 5.317586 3.373332 1.088385 1.768986 0.000000 16 H 5.317586 3.373332 1.088385 1.768986 1.740963 17 O 6.732577 5.251599 2.815628 3.829708 2.452276 18 C 7.735137 6.896794 4.865870 5.950818 4.571015 19 H 8.359815 7.415466 5.276170 6.331805 5.075198 20 H 8.359815 7.415466 5.276170 6.331805 4.763902 21 H 7.699671 7.207912 5.470984 6.560266 5.263475 22 H 5.636816 5.388018 4.178531 5.199906 4.218935 16 17 18 19 20 16 H 0.000000 17 O 2.452276 0.000000 18 C 4.571015 2.379322 0.000000 19 H 4.763902 2.676686 1.090870 0.000000 20 H 5.075198 2.676686 1.090870 1.759299 0.000000 21 H 5.263475 3.298418 1.091141 1.775645 1.775645 22 H 4.218935 3.128490 2.411228 3.179939 3.179939 21 22 21 H 0.000000 22 H 2.078557 0.000000 Stoichiometry C9H11NO Framework group CS[SG(C9H7NO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802460 -1.382348 -0.000000 2 7 0 -1.290882 -0.102178 -0.000000 3 6 0 0.000000 0.506378 -0.000000 4 6 0 1.266146 -0.116289 0.000000 5 6 0 2.384860 0.728240 0.000000 6 6 0 2.307935 2.112438 0.000000 7 6 0 1.056128 2.710900 -0.000000 8 6 0 -0.070583 1.909349 -0.000000 9 1 0 -1.048431 2.381613 -0.000000 10 1 0 0.951105 3.788893 -0.000000 11 1 0 3.211069 2.709996 0.000000 12 1 0 3.362246 0.259733 0.000000 13 6 0 1.537386 -1.601897 0.000000 14 1 0 2.615732 -1.767143 0.000000 15 1 0 1.111570 -2.097403 0.870481 16 1 0 1.111570 -2.097403 -0.870481 17 8 0 -1.159437 -2.411162 0.000000 18 6 0 -3.325311 -1.426195 -0.000000 19 1 0 -3.650952 -1.983125 -0.879650 20 1 0 -3.650952 -1.983125 0.879650 21 1 0 -3.810740 -0.448980 -0.000000 22 1 0 -2.015141 0.598028 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2867763 0.7343727 0.5596639 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 278 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 256 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.7693608193 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 363 RedAO= T EigKep= 1.68D-06 NBF= 256 107 NBsUse= 362 1.00D-06 EigRej= 5.80D-07 NBFU= 255 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385237/Gau-387937.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000380 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -479.715978075 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000010392 -0.000000000 -0.000021478 2 7 -0.000003631 0.000000000 0.000004593 3 6 -0.000016466 0.000000000 0.000008157 4 6 0.000021412 -0.000000000 0.000005860 5 6 -0.000002722 0.000000000 -0.000015602 6 6 -0.000014873 0.000000000 0.000008787 7 6 0.000014362 -0.000000000 0.000005759 8 6 -0.000002480 0.000000000 -0.000017311 9 1 -0.000001272 0.000000000 -0.000000358 10 1 -0.000001921 0.000000000 -0.000000666 11 1 -0.000000842 0.000000000 0.000000088 12 1 -0.000000108 -0.000000000 0.000001208 13 6 0.000007217 -0.000000000 0.000006131 14 1 0.000003058 -0.000000000 0.000001593 15 1 0.000000173 0.000008114 0.000002051 16 1 0.000000173 -0.000008114 0.000002051 17 8 -0.000010297 0.000000000 -0.000001655 18 6 -0.000045367 0.000000000 0.000106084 19 1 0.000018287 -0.000035196 -0.000052392 20 1 0.000018287 0.000035196 -0.000052392 21 1 0.000007550 -0.000000000 0.000008986 22 1 -0.000000932 0.000000000 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106084 RMS 0.000019452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053182 RMS 0.000011479 Search for a saddle point. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00455 0.00631 0.01113 0.01432 0.01529 Eigenvalues --- 0.01748 0.01976 0.01997 0.02145 0.02165 Eigenvalues --- 0.02171 0.02262 0.02264 0.02289 0.05169 Eigenvalues --- 0.06705 0.06873 0.07255 0.13844 0.15689 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.16036 0.22000 Eigenvalues --- 0.22335 0.23058 0.24423 0.24832 0.25001 Eigenvalues --- 0.25048 0.30051 0.31310 0.34067 0.34687 Eigenvalues --- 0.34700 0.34711 0.34728 0.35000 0.35289 Eigenvalues --- 0.35531 0.35623 0.35643 0.37598 0.41088 Eigenvalues --- 0.41676 0.42201 0.46413 0.46601 0.46962 Eigenvalues --- 0.47569 0.49164 0.89739 0.999541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D5 D8 D7 D10 D6 1 0.40825 0.40825 0.40825 0.40825 0.40825 D9 D28 D31 A34 D27 1 0.40825 0.00000 0.00000 -0.00000 0.00000 RFO step: Lambda0=4.552363491D-03 Lambda=-1.41950806D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024236 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.34D-03 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60518 0.00001 0.00000 -0.00000 -0.00000 2.60518 R2 2.29268 -0.00001 0.00000 0.00000 0.00000 2.29268 R3 2.87896 -0.00000 0.00000 -0.00003 -0.00003 2.87894 R4 2.69690 0.00001 0.00000 0.00003 0.00003 2.69692 R5 1.90370 0.00000 0.00000 0.00001 0.00001 1.90371 R6 2.66635 0.00003 0.00000 0.00003 0.00003 2.66638 R7 2.65458 -0.00001 0.00000 0.00001 0.00001 2.65460 R8 2.64882 -0.00001 0.00000 0.00002 0.00002 2.64884 R9 2.85380 -0.00000 0.00000 -0.00002 -0.00002 2.85378 R10 2.61979 0.00001 0.00000 -0.00004 -0.00004 2.61975 R11 2.04822 0.00000 0.00000 0.00001 0.00001 2.04823 R12 2.62201 -0.00001 0.00000 0.00002 0.00002 2.62203 R13 2.04643 -0.00000 0.00000 -0.00000 -0.00000 2.04643 R14 2.61299 0.00001 0.00000 -0.00003 -0.00003 2.61296 R15 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R16 2.05209 0.00000 0.00000 0.00000 0.00000 2.05209 R17 2.06157 0.00000 0.00000 0.00001 0.00001 2.06158 R18 2.05675 -0.00001 0.00000 -0.00005 0.00005 2.05680 R19 2.05675 -0.00001 0.00000 -0.00005 0.00005 2.05680 R20 2.06145 0.00000 0.00000 0.00002 -0.00001 2.06144 R21 2.06145 0.00000 0.00000 0.00002 -0.00001 2.06144 R22 2.06196 0.00000 0.00000 -0.00002 -0.00002 2.06194 A1 2.20281 0.00001 0.00000 0.00004 0.00004 2.20285 A2 1.97976 -0.00001 0.00000 -0.00006 -0.00006 1.97969 A3 2.10062 -0.00000 0.00000 0.00002 0.00002 2.10064 A4 2.39150 0.00003 0.00000 -0.00002 -0.00002 2.39149 A5 1.95913 -0.00001 0.00000 0.00002 0.00002 1.95915 A6 1.93255 -0.00001 0.00000 -0.00000 -0.00000 1.93255 A7 2.24401 0.00003 0.00000 0.00006 0.00006 2.24407 A8 1.96106 -0.00003 0.00000 -0.00007 -0.00007 1.96099 A9 2.07811 -0.00001 0.00000 0.00000 0.00000 2.07812 A10 2.03790 -0.00000 0.00000 0.00001 0.00001 2.03791 A11 2.20844 0.00002 0.00000 0.00005 0.00005 2.20848 A12 2.03684 -0.00002 0.00000 -0.00005 -0.00005 2.03679 A13 2.16192 0.00000 0.00000 -0.00002 -0.00002 2.16190 A14 2.04797 -0.00000 0.00000 0.00001 0.00001 2.04797 A15 2.07330 -0.00000 0.00000 0.00001 0.00001 2.07331 A16 2.07227 0.00000 0.00000 0.00002 0.00002 2.07229 A17 2.09980 -0.00000 0.00000 -0.00002 -0.00002 2.09978 A18 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 A19 2.07729 0.00000 0.00000 0.00002 0.00002 2.07731 A20 2.11387 0.00000 0.00000 0.00001 0.00001 2.11388 A21 2.09202 -0.00000 0.00000 -0.00002 -0.00002 2.09200 A22 2.13887 0.00000 0.00000 -0.00002 -0.00002 2.13885 A23 2.07099 -0.00000 0.00000 0.00001 0.00001 2.07100 A24 2.07333 -0.00000 0.00000 0.00001 0.00001 2.07334 A25 1.90344 0.00000 0.00000 0.00008 0.00008 1.90352 A26 1.95799 0.00000 0.00000 -0.00002 -0.00006 1.95793 A27 1.95799 0.00000 0.00000 -0.00002 -0.00006 1.95793 A28 1.89416 0.00000 0.00000 0.00008 0.00007 1.89424 A29 1.89416 0.00000 0.00000 0.00008 0.00007 1.89424 A30 1.85390 -0.00000 0.00000 -0.00020 -0.00010 1.85380 A31 1.88924 0.00000 0.00000 -0.00004 -0.00004 1.88920 A32 1.88924 0.00000 0.00000 -0.00004 -0.00004 1.88920 A33 2.00305 0.00000 0.00000 0.00006 0.00006 2.00311 A34 1.87599 -0.00005 0.00000 -0.00088 0.00014 1.87613 A35 1.90120 0.00002 0.00000 0.00041 -0.00005 1.90115 A36 1.90120 0.00002 0.00000 0.00041 -0.00005 1.90115 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 2.12739 0.00003 0.00000 -0.00010 -0.00006 2.12733 D6 -2.12739 -0.00003 0.00000 -0.00118 0.00006 -2.12733 D7 0.00000 0.00000 0.00000 -0.00064 0.00000 0.00000 D8 -1.01421 0.00003 0.00000 -0.00010 -0.00006 -1.01427 D9 1.01421 -0.00003 0.00000 -0.00118 0.00006 1.01427 D10 3.14159 0.00000 0.00000 -0.00064 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04263 0.00000 0.00000 0.00014 0.00010 -1.04252 D29 1.04263 -0.00000 0.00000 -0.00014 -0.00010 1.04252 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 2.09896 0.00000 0.00000 0.00014 0.00010 2.09907 D32 -2.09896 -0.00000 0.00000 -0.00014 -0.00010 -2.09907 D33 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D37 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy= 2.399109D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3786 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2132 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5235 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4271 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0074 -DE/DX = 0.0 ! ! R6 R(3,4) 1.411 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4047 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4017 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5102 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3863 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0839 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3875 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0829 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3827 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0859 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0909 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0884 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0884 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0909 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0909 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,17) 126.2115 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.4317 -DE/DX = 0.0 ! ! A3 A(17,1,18) 120.3567 -DE/DX = 0.0 ! ! A4 A(1,2,3) 137.0229 -DE/DX = 0.0 ! ! A5 A(1,2,22) 112.2501 -DE/DX = 0.0 ! ! A6 A(3,2,22) 110.727 -DE/DX = 0.0 ! ! A7 A(2,3,4) 128.5725 -DE/DX = 0.0 ! ! A8 A(2,3,8) 112.3603 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.0672 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.7634 -DE/DX = 0.0 ! ! A11 A(3,4,13) 126.5341 -DE/DX = 0.0 ! ! A12 A(5,4,13) 116.7026 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.8687 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.3399 -DE/DX = 0.0 ! ! A15 A(6,5,12) 118.7914 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.7323 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.3097 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.958 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.0202 -DE/DX = 0.0 ! ! A20 A(6,7,10) 121.1159 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.8639 -DE/DX = 0.0 ! ! A22 A(3,8,7) 122.5482 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.6589 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.7928 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.0592 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.1847 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.1847 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.5276 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5276 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.2204 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.2452 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.2452 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.7666 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4864 -DE/DX = -0.0001 ! ! A35 A(19,18,21) 108.931 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.931 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,22) 180.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,22) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,18,19) 121.8903 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -121.8903 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 0.0 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -58.1097 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 58.1097 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D13 D(22,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(22,2,3,8) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 180.0 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -59.7383 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 59.7383 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 0.0 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 120.2617 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -120.2617 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000185 0.000000 0.000078 2 7 0 -0.000046 0.000000 1.378682 3 6 0 0.972666 0.000000 2.422975 4 6 0 2.379488 -0.000000 2.314850 5 6 0 3.104732 -0.000000 3.514338 6 6 0 2.519434 -0.000000 4.771059 7 6 0 1.134912 -0.000000 4.862033 8 6 0 0.386287 0.000000 3.699483 9 1 0 -0.697003 0.000000 3.774981 10 1 0 0.637200 -0.000000 5.824000 11 1 0 3.136191 -0.000000 5.661194 12 1 0 4.186199 -0.000000 3.442157 13 6 0 3.182861 -0.000000 1.036103 14 1 0 4.245491 -0.000000 1.282992 15 1 0 2.971427 -0.870481 0.417928 16 1 0 2.971427 0.870481 0.417928 17 8 0 0.979193 0.000000 -0.716497 18 6 0 -1.397561 0.000000 -0.605978 19 1 0 -1.493176 0.879650 -1.243999 20 1 0 -1.493176 -0.879650 -1.243999 21 1 0 -2.211080 0.000000 0.121191 22 1 0 -0.932492 0.000000 1.759975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378604 0.000000 3 C 2.610776 1.427135 0.000000 4 C 3.319526 2.557067 1.410971 0.000000 5 C 4.689161 3.768377 2.395157 1.401695 0.000000 6 C 5.395264 4.225636 2.811760 2.460193 1.386334 7 C 4.992615 3.663586 2.444448 2.834979 2.386728 8 C 3.719498 2.352736 1.404746 2.426944 2.724742 9 H 3.838745 2.495596 2.148421 3.405405 3.810659 10 H 5.858656 4.490761 3.417529 3.917869 3.379830 11 H 6.471689 5.308096 3.894471 3.430833 2.147087 12 H 5.419467 4.667181 3.371280 2.129560 1.083874 13 C 3.347054 3.201290 2.609287 1.510166 2.479466 14 H 4.434917 4.246615 3.465681 2.132299 2.506040 15 H 3.124198 3.241980 2.961925 2.169434 3.219202 16 H 3.124198 3.241980 2.961925 2.169434 3.219202 17 O 1.213234 2.312722 3.139480 3.339146 4.734753 18 C 1.523482 2.427328 3.846106 4.774655 6.103084 19 H 2.133457 3.143514 4.505648 5.332609 6.675051 20 H 2.133457 3.143514 4.505648 5.332609 6.675051 21 H 2.214580 2.543611 3.928670 5.087775 6.306449 22 H 1.991764 1.007393 2.017224 3.358139 4.401927 6 7 8 9 10 6 C 0.000000 7 C 1.387508 0.000000 8 C 2.387173 1.382737 0.000000 9 H 3.367142 2.130163 1.085918 0.000000 10 H 2.156731 1.083097 2.139283 2.445113 0.000000 11 H 1.082926 2.154942 3.377911 4.272139 2.504288 12 H 2.131687 3.365472 3.808615 4.894532 4.274175 13 C 3.793420 4.339566 3.861919 4.749189 5.422577 14 H 3.891772 4.741860 4.553337 5.535184 5.800044 15 H 4.462262 4.886777 4.267234 5.048260 5.952476 16 H 4.462262 4.886777 4.267234 5.048260 5.952476 17 O 5.699616 5.580703 4.455605 4.794060 6.549432 18 C 6.652472 6.025990 4.660376 4.436619 6.744247 19 H 7.283938 6.705539 5.361360 5.157309 7.434306 20 H 7.283938 6.705539 5.361360 5.157309 7.434306 21 H 6.633177 5.802693 4.421594 3.955074 6.374538 22 H 4.580658 3.727858 2.345393 2.028720 4.356631 11 12 13 14 15 11 H 0.000000 12 H 2.454922 0.000000 13 C 4.625326 2.606872 0.000000 14 H 4.516547 2.159979 1.090934 0.000000 15 H 5.317586 3.373332 1.088385 1.768986 0.000000 16 H 5.317586 3.373332 1.088385 1.768986 1.740963 17 O 6.732577 5.251599 2.815628 3.829708 2.452276 18 C 7.735137 6.896794 4.865870 5.950818 4.571015 19 H 8.359815 7.415466 5.276170 6.331805 5.075198 20 H 8.359815 7.415466 5.276170 6.331805 4.763902 21 H 7.699671 7.207912 5.470984 6.560266 5.263475 22 H 5.636816 5.388018 4.178531 5.199906 4.218935 16 17 18 19 20 16 H 0.000000 17 O 2.452276 0.000000 18 C 4.571015 2.379322 0.000000 19 H 4.763902 2.676686 1.090870 0.000000 20 H 5.075198 2.676686 1.090870 1.759299 0.000000 21 H 5.263475 3.298418 1.091141 1.775645 1.775645 22 H 4.218935 3.128490 2.411228 3.179939 3.179939 21 22 21 H 0.000000 22 H 2.078557 0.000000 Stoichiometry C9H11NO Framework group CS[SG(C9H7NO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802460 -1.382348 0.000000 2 7 0 -1.290882 -0.102178 0.000000 3 6 0 0.000000 0.506378 -0.000000 4 6 0 1.266146 -0.116289 -0.000000 5 6 0 2.384860 0.728240 -0.000000 6 6 0 2.307935 2.112438 -0.000000 7 6 0 1.056128 2.710900 -0.000000 8 6 0 -0.070583 1.909349 -0.000000 9 1 0 -1.048431 2.381613 -0.000000 10 1 0 0.951105 3.788893 -0.000000 11 1 0 3.211069 2.709996 -0.000000 12 1 0 3.362246 0.259733 -0.000000 13 6 0 1.537386 -1.601897 0.000000 14 1 0 2.615732 -1.767143 0.000000 15 1 0 1.111570 -2.097403 0.870481 16 1 0 1.111570 -2.097403 -0.870481 17 8 0 -1.159437 -2.411162 0.000000 18 6 0 -3.325311 -1.426195 0.000000 19 1 0 -3.650952 -1.983125 -0.879650 20 1 0 -3.650952 -1.983125 0.879650 21 1 0 -3.810740 -0.448980 0.000000 22 1 0 -2.015141 0.598028 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2867763 0.7343727 0.5596639 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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 -- -19.09428 -14.36189 -10.28617 -10.23170 -10.19093 Alpha occ. eigenvalues -- -10.18360 -10.18260 -10.17851 -10.17464 -10.17322 Alpha occ. eigenvalues -- -10.15321 -1.04980 -0.95265 -0.86190 -0.77935 Alpha occ. eigenvalues -- -0.77202 -0.73204 -0.68799 -0.63314 -0.62371 Alpha occ. eigenvalues -- -0.56005 -0.54103 -0.50160 -0.48787 -0.46363 Alpha occ. eigenvalues -- -0.46069 -0.44509 -0.41987 -0.41716 -0.41600 Alpha occ. eigenvalues -- -0.41110 -0.38735 -0.38655 -0.36541 -0.35932 Alpha occ. eigenvalues -- -0.35018 -0.31687 -0.26424 -0.25592 -0.22894 Alpha virt. eigenvalues -- -0.03112 -0.01909 -0.01355 0.00850 0.01611 Alpha virt. eigenvalues -- 0.02864 0.02877 0.03653 0.04381 0.04425 Alpha virt. eigenvalues -- 0.05646 0.05803 0.05959 0.07301 0.07359 Alpha virt. eigenvalues -- 0.08615 0.08948 0.09207 0.09704 0.11202 Alpha virt. eigenvalues -- 0.11669 0.11898 0.12032 0.13716 0.13756 Alpha virt. eigenvalues -- 0.14565 0.14611 0.15614 0.15618 0.16825 Alpha virt. eigenvalues -- 0.16979 0.17697 0.18202 0.18308 0.18929 Alpha virt. eigenvalues -- 0.19633 0.20414 0.20731 0.20856 0.21278 Alpha virt. eigenvalues -- 0.22329 0.22422 0.23095 0.23250 0.23645 Alpha virt. eigenvalues -- 0.23766 0.24409 0.24909 0.25146 0.26476 Alpha virt. eigenvalues -- 0.26899 0.27119 0.28280 0.29282 0.30053 Alpha virt. eigenvalues -- 0.31681 0.32089 0.33006 0.33175 0.33859 Alpha virt. eigenvalues -- 0.34565 0.35665 0.36301 0.37792 0.40170 Alpha virt. eigenvalues -- 0.40389 0.41355 0.43927 0.44134 0.46616 Alpha virt. eigenvalues -- 0.47290 0.48893 0.50513 0.51073 0.52350 Alpha virt. eigenvalues -- 0.52540 0.52713 0.53443 0.54002 0.55519 Alpha virt. eigenvalues -- 0.55693 0.56303 0.57325 0.57401 0.59692 Alpha virt. eigenvalues -- 0.61425 0.61435 0.62068 0.62713 0.63076 Alpha virt. eigenvalues -- 0.63532 0.64013 0.64403 0.65316 0.66805 Alpha virt. eigenvalues -- 0.68286 0.68731 0.69317 0.70607 0.70855 Alpha virt. eigenvalues -- 0.71892 0.72288 0.73056 0.75655 0.76320 Alpha virt. eigenvalues -- 0.76650 0.77508 0.78806 0.79759 0.80333 Alpha virt. eigenvalues -- 0.80361 0.82005 0.82534 0.83074 0.84376 Alpha virt. eigenvalues -- 0.84585 0.85681 0.88006 0.88331 0.89190 Alpha virt. eigenvalues -- 0.91170 0.92441 0.95404 0.95991 1.00049 Alpha virt. eigenvalues -- 1.01027 1.02385 1.03615 1.06441 1.07023 Alpha virt. eigenvalues -- 1.07638 1.11590 1.12980 1.13040 1.14154 Alpha virt. eigenvalues -- 1.15990 1.16872 1.18152 1.19155 1.22614 Alpha virt. eigenvalues -- 1.24280 1.25112 1.26868 1.27298 1.27374 Alpha virt. eigenvalues -- 1.29080 1.31071 1.31348 1.32245 1.33080 Alpha virt. eigenvalues -- 1.34893 1.36756 1.36781 1.38649 1.39507 Alpha virt. eigenvalues -- 1.43144 1.44601 1.44732 1.47262 1.49522 Alpha virt. eigenvalues -- 1.51993 1.55616 1.57187 1.58013 1.59682 Alpha virt. eigenvalues -- 1.61117 1.61858 1.62130 1.65051 1.67828 Alpha virt. eigenvalues -- 1.68784 1.69982 1.76600 1.76886 1.79014 Alpha virt. eigenvalues -- 1.80181 1.82005 1.86000 1.86175 1.88932 Alpha virt. eigenvalues -- 1.91931 1.93579 1.94722 1.96917 2.01316 Alpha virt. eigenvalues -- 2.07342 2.11162 2.13649 2.14624 2.15869 Alpha virt. eigenvalues -- 2.18204 2.23215 2.24991 2.25409 2.26916 Alpha virt. eigenvalues -- 2.29821 2.32197 2.33136 2.34603 2.35437 Alpha virt. eigenvalues -- 2.35832 2.39324 2.45853 2.49673 2.50961 Alpha virt. eigenvalues -- 2.56994 2.63521 2.63919 2.65470 2.66007 Alpha virt. eigenvalues -- 2.66899 2.67554 2.68132 2.71853 2.74945 Alpha virt. eigenvalues -- 2.76192 2.77925 2.79331 2.82161 2.83038 Alpha virt. eigenvalues -- 2.84293 2.85027 2.85796 2.89486 2.89909 Alpha virt. eigenvalues -- 2.91303 2.98567 3.01310 3.07280 3.08808 Alpha virt. eigenvalues -- 3.11522 3.12053 3.13033 3.16004 3.17344 Alpha virt. eigenvalues -- 3.17652 3.19025 3.23226 3.23776 3.26164 Alpha virt. eigenvalues -- 3.28147 3.29106 3.30187 3.31002 3.33600 Alpha virt. eigenvalues -- 3.34952 3.35554 3.36563 3.39262 3.43526 Alpha virt. eigenvalues -- 3.44807 3.47181 3.47435 3.48218 3.49305 Alpha virt. eigenvalues -- 3.49809 3.50141 3.53951 3.56293 3.58543 Alpha virt. eigenvalues -- 3.59632 3.60251 3.61789 3.63271 3.64215 Alpha virt. eigenvalues -- 3.67410 3.69385 3.70962 3.73863 3.73957 Alpha virt. eigenvalues -- 3.78089 3.79527 3.80818 3.84329 3.86049 Alpha virt. eigenvalues -- 3.91667 3.93412 3.93634 3.94545 3.97037 Alpha virt. eigenvalues -- 3.97973 4.05055 4.08023 4.18439 4.20038 Alpha virt. eigenvalues -- 4.24003 4.24541 4.28258 4.34495 4.39522 Alpha virt. eigenvalues -- 4.44417 4.59040 4.64429 4.78420 4.85913 Alpha virt. eigenvalues -- 4.95635 5.06871 5.07841 5.10374 5.12744 Alpha virt. eigenvalues -- 5.28945 5.32819 5.40579 5.61375 5.70800 Alpha virt. eigenvalues -- 6.14575 6.84443 6.95791 7.07463 7.26159 Alpha virt. eigenvalues -- 7.30772 23.67363 23.94905 23.97468 24.01170 Alpha virt. eigenvalues -- 24.08562 24.11575 24.12056 24.17047 24.27458 Alpha virt. eigenvalues -- 35.71721 50.06614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176382 0.386018 -0.120021 0.014967 -0.030666 0.020171 2 N 0.386018 6.732448 -0.051885 -0.124730 0.035566 -0.013100 3 C -0.120021 -0.051885 9.341373 -2.599662 0.073374 -0.229027 4 C 0.014967 -0.124730 -2.599662 9.253549 -0.766430 0.340003 5 C -0.030666 0.035566 0.073374 -0.766430 5.918947 0.135099 6 C 0.020171 -0.013100 -0.229027 0.340003 0.135099 5.379378 7 C -0.009473 0.055739 0.065294 -0.641518 0.143875 0.402476 8 C 0.027159 0.002198 0.819525 -0.840205 0.161848 -0.190073 9 H 0.007312 -0.009859 -0.051475 0.023522 -0.005828 0.004337 10 H -0.000098 -0.000177 -0.004135 0.016915 0.014919 -0.047541 11 H -0.000077 0.000390 -0.007592 0.005283 -0.029919 0.406752 12 H 0.000340 0.000174 0.000233 -0.081679 0.394319 -0.031027 13 C -0.017692 0.050138 -0.180383 -0.225011 0.198775 -0.131675 14 H 0.001176 -0.001684 0.027724 -0.102090 0.005750 0.030744 15 H 0.008580 0.003664 -0.073699 0.039645 -0.011964 -0.001882 16 H 0.008580 0.003664 -0.073699 0.039645 -0.011964 -0.001882 17 O 0.385135 0.016389 -0.268795 0.192026 0.014665 0.007329 18 C -0.315676 -0.056013 -0.287326 0.295368 -0.003754 0.014390 19 H -0.030466 0.000974 -0.004383 -0.003994 0.000011 0.000052 20 H -0.030466 0.000974 -0.004383 -0.003994 0.000011 0.000052 21 H -0.056459 -0.007084 0.038944 -0.002917 -0.000595 -0.000411 22 H -0.059029 0.342529 -0.106707 0.063944 -0.001966 0.004180 7 8 9 10 11 12 1 C -0.009473 0.027159 0.007312 -0.000098 -0.000077 0.000340 2 N 0.055739 0.002198 -0.009859 -0.000177 0.000390 0.000174 3 C 0.065294 0.819525 -0.051475 -0.004135 -0.007592 0.000233 4 C -0.641518 -0.840205 0.023522 0.016915 0.005283 -0.081679 5 C 0.143875 0.161848 -0.005828 0.014919 -0.029919 0.394319 6 C 0.402476 -0.190073 0.004337 -0.047541 0.406752 -0.031027 7 C 5.100199 0.648638 -0.054297 0.398391 -0.060591 0.031217 8 C 0.648638 5.446598 0.402001 -0.040585 0.020602 0.002028 9 H -0.054297 0.402001 0.612770 -0.007263 -0.000456 0.000083 10 H 0.398391 -0.040585 -0.007263 0.592116 -0.005082 -0.000487 11 H -0.060591 0.020602 -0.000456 -0.005082 0.591106 -0.006009 12 H 0.031217 0.002028 0.000083 -0.000487 -0.006009 0.598269 13 C 0.033246 -0.022700 0.001501 0.000744 0.002894 0.006949 14 H 0.000360 -0.002322 0.000027 -0.000002 -0.000134 0.005143 15 H -0.001905 -0.008183 0.000004 -0.000001 0.000013 0.000508 16 H -0.001905 -0.008183 0.000004 -0.000001 0.000013 0.000508 17 O -0.002160 -0.017649 -0.000024 -0.000003 -0.000000 -0.000022 18 C -0.011704 -0.064634 0.000193 0.000020 -0.000025 0.000058 19 H 0.000015 0.003049 0.000003 0.000000 -0.000000 0.000000 20 H 0.000015 0.003049 0.000003 0.000000 -0.000000 0.000000 21 H -0.001045 -0.010916 -0.000072 0.000000 0.000000 -0.000000 22 H -0.003806 -0.010643 0.016921 -0.000183 -0.000012 0.000048 13 14 15 16 17 18 1 C -0.017692 0.001176 0.008580 0.008580 0.385135 -0.315676 2 N 0.050138 -0.001684 0.003664 0.003664 0.016389 -0.056013 3 C -0.180383 0.027724 -0.073699 -0.073699 -0.268795 -0.287326 4 C -0.225011 -0.102090 0.039645 0.039645 0.192026 0.295368 5 C 0.198775 0.005750 -0.011964 -0.011964 0.014665 -0.003754 6 C -0.131675 0.030744 -0.001882 -0.001882 0.007329 0.014390 7 C 0.033246 0.000360 -0.001905 -0.001905 -0.002160 -0.011704 8 C -0.022700 -0.002322 -0.008183 -0.008183 -0.017649 -0.064634 9 H 0.001501 0.000027 0.000004 0.000004 -0.000024 0.000193 10 H 0.000744 -0.000002 -0.000001 -0.000001 -0.000003 0.000020 11 H 0.002894 -0.000134 0.000013 0.000013 -0.000000 -0.000025 12 H 0.006949 0.005143 0.000508 0.000508 -0.000022 0.000058 13 C 5.697313 0.390817 0.424025 0.424025 -0.054119 -0.050156 14 H 0.390817 0.590871 -0.028911 -0.028911 0.004432 0.001273 15 H 0.424025 -0.028911 0.546924 -0.030102 -0.014435 0.000254 16 H 0.424025 -0.028911 -0.030102 0.546924 -0.014435 0.000254 17 O -0.054119 0.004432 -0.014435 -0.014435 8.223019 -0.002047 18 C -0.050156 0.001273 0.000254 0.000254 -0.002047 5.824154 19 H -0.001480 0.000000 0.000018 -0.000039 0.000279 0.412008 20 H -0.001480 0.000000 -0.000039 0.000018 0.000279 0.412008 21 H 0.002826 -0.000002 0.000022 0.000022 0.006549 0.387393 22 H -0.004067 0.000047 -0.000030 -0.000030 0.004253 0.056597 19 20 21 22 1 C -0.030466 -0.030466 -0.056459 -0.059029 2 N 0.000974 0.000974 -0.007084 0.342529 3 C -0.004383 -0.004383 0.038944 -0.106707 4 C -0.003994 -0.003994 -0.002917 0.063944 5 C 0.000011 0.000011 -0.000595 -0.001966 6 C 0.000052 0.000052 -0.000411 0.004180 7 C 0.000015 0.000015 -0.001045 -0.003806 8 C 0.003049 0.003049 -0.010916 -0.010643 9 H 0.000003 0.000003 -0.000072 0.016921 10 H 0.000000 0.000000 0.000000 -0.000183 11 H -0.000000 -0.000000 0.000000 -0.000012 12 H 0.000000 0.000000 -0.000000 0.000048 13 C -0.001480 -0.001480 0.002826 -0.004067 14 H 0.000000 0.000000 -0.000002 0.000047 15 H 0.000018 -0.000039 0.000022 -0.000030 16 H -0.000039 0.000018 0.000022 -0.000030 17 O 0.000279 0.000279 0.006549 0.004253 18 C 0.412008 0.412008 0.387393 0.056597 19 H 0.528439 -0.024878 -0.028391 -0.000753 20 H -0.024878 0.528439 -0.028391 -0.000753 21 H -0.028391 -0.028391 0.587234 0.007155 22 H -0.000753 -0.000753 0.007155 0.493583 Mulliken charges: 1 1 C 0.634303 2 N -0.366332 3 C -0.303295 4 C 1.107360 5 C -0.234070 6 C -0.098347 7 C -0.091060 8 C -0.320600 9 H 0.060592 10 H 0.082452 11 H 0.082846 12 H 0.079347 13 C -0.544489 14 H 0.105689 15 H 0.147491 16 H 0.147491 17 O -0.480667 18 C -0.612638 19 H 0.149535 20 H 0.149535 21 H 0.106137 22 H 0.198721 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.634303 2 N -0.167611 3 C -0.303295 4 C 1.107360 5 C -0.154724 6 C -0.015501 7 C -0.008608 8 C -0.260008 13 C -0.143818 17 O -0.480667 18 C -0.207430 Electronic spatial extent (au): = 1990.6457 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6391 Y= 2.6678 Z= -0.0000 Tot= 3.1310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2911 YY= -70.4692 ZZ= -69.0855 XY= -2.1040 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3242 YY= -5.8539 ZZ= -4.4702 XY= -2.1040 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7798 YYY= 29.4666 ZZZ= -0.0000 XYY= 5.0084 XXY= -4.2593 XXZ= -0.0000 XZZ= -9.5420 YZZ= -12.2579 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.9199 YYYY= -1207.9921 ZZZZ= -90.6981 XXXY= -261.7258 XXXZ= 0.0000 YYYX= -310.8860 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -412.4537 XXZZ= -267.3189 YYZZ= -223.1047 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -102.5771 N-N= 5.807693608193D+02 E-N=-2.278090519828D+03 KE= 4.776955104444D+02 Symmetry A' KE= 4.600870664471D+02 Symmetry A" KE= 1.760844399732D+01 B after Tr= 0.000002 -0.000000 -0.000171 Rot= 1.000000 -0.000000 0.000002 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 C,4,B12,3,A11,8,D10,0 H,13,B13,4,A12,3,D11,0 H,13,B14,4,A13,3,D12,0 H,13,B15,4,A14,3,D13,0 O,1,B16,2,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,18,B20,1,A19,2,D18,0 H,2,B21,1,A20,17,D19,0 Variables: B1=1.37860392 B2=1.42713549 B3=1.41097139 B4=1.40169503 B5=1.38633391 B6=1.38750765 B7=1.38273693 B8=1.0859184 B9=1.08309676 B10=1.08292579 B11=1.0838738 B12=1.51016633 B13=1.09093357 B14=1.08838526 B15=1.08838526 B16=1.21323369 B17=1.52348209 B18=1.09086983 B19=1.09086983 B20=1.09114106 B21=1.00739263 A1=137.02293491 A2=128.5724889 A3=116.76335357 A4=123.86869095 A5=118.73232544 A6=119.02019658 A7=118.79283636 A8=121.11591287 A9=120.95796032 A10=118.79144178 A11=126.53407997 A12=109.05921153 A13=112.18470963 A14=112.18470963 A15=126.21152069 A16=113.43173188 A17=108.24523138 A18=108.24523138 A19=114.76655721 A20=112.25006732 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=-59.73828146 D13=59.73828146 D14=0. D15=180. D16=121.89032944 D17=-121.89032944 D18=0. D19=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C9H11N1O1\ANZOVINO\22-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC,AddRedu ndant) FREQ\\C9H11ON 2-methylacetanilide\\0,1\C,0.0001852262,0.0000000 01,0.0000781386\N,-0.0000457049,0.0000000008,1.3786820353\C,0.97266556 8,0.0000000002,2.4229753358\C,2.3794879567,-0.0000000006,2.3148502775\ C,3.104731716,-0.0000000012,3.5143378566\C,2.5194343446,-0.000000001,4 .7710592657\C,1.134912275,-0.0000000002,4.8620325104\C,0.3862873183,0. 0000000003,3.6994826898\H,-0.6970033817,0.0000000009,3.7749812317\H,0. 6372004996,-0.0000000001,5.824000064\H,3.1361907569,-0.0000000015,5.66 11939732\H,4.1861993759,-0.0000000018,3.4421567821\C,3.1828610675,-0.0 000000009,1.0361032355\H,4.2454908638,-0.0000000015,1.2829918007\H,2.9 7142706,-0.8704813163,0.4179281721\H,2.971427061,0.8704813149,0.417928 1723\O,0.979192613,0.0000000006,-0.7164974136\C,-1.3975607047,0.000000 0019,-0.6059779638\H,-1.4931755372,0.8796496034,-1.2439994074\H,-1.493 1755382,-0.8796495993,-1.2439994077\H,-2.2110802794,0.0000000022,0.121 1910083\H,-0.9324918245,0.0000000013,1.7599747683\\Version=ES64L-G16Re vC.01\State=1-A'\HF=-479.7159781\RMSD=2.539e-09\RMSF=1.945e-05\Dipole= -0.9884156,0.,0.7351721\Quadrupole=7.0965467,-3.3235152,-3.7730315,0., 3.0130673,0.\PG=CS [SG(C9H7N1O1),X(H4)]\\@ The archive entry for this job was punched. EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 32 minutes 22.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 3.3 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri May 22 13:04:26 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385237/Gau-387937.chk" --------------------------- C9H11ON 2-methylacetanilide --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0001852262,0.000000001,0.0000781386 N,0,-0.0000457049,0.0000000008,1.3786820353 C,0,0.972665568,0.0000000002,2.4229753358 C,0,2.3794879567,-0.0000000006,2.3148502775 C,0,3.104731716,-0.0000000012,3.5143378566 C,0,2.5194343446,-0.000000001,4.7710592657 C,0,1.134912275,-0.0000000002,4.8620325104 C,0,0.3862873183,0.0000000003,3.6994826898 H,0,-0.6970033817,0.0000000009,3.7749812317 H,0,0.6372004996,-0.0000000001,5.824000064 H,0,3.1361907569,-0.0000000015,5.6611939732 H,0,4.1861993759,-0.0000000018,3.4421567821 C,0,3.1828610675,-0.0000000009,1.0361032355 H,0,4.2454908638,-0.0000000015,1.2829918007 H,0,2.97142706,-0.8704813163,0.4179281721 H,0,2.971427061,0.8704813149,0.4179281723 O,0,0.979192613,0.0000000006,-0.7164974136 C,0,-1.3975607047,0.0000000019,-0.6059779638 H,0,-1.4931755372,0.8796496034,-1.2439994074 H,0,-1.4931755382,-0.8796495993,-1.2439994077 H,0,-2.2110802794,0.0000000022,0.1211910083 H,0,-0.9324918245,0.0000000013,1.7599747683 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3786 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.2132 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.5235 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4271 calculate D2E/DX2 analytically ! ! R5 R(2,22) 1.0074 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.411 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4047 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4017 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.5102 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3863 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0839 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3875 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0829 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3827 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0831 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0909 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0884 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0909 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.0909 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0911 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 126.2115 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 113.4317 calculate D2E/DX2 analytically ! ! A3 A(17,1,18) 120.3567 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 137.0229 calculate D2E/DX2 analytically ! ! A5 A(1,2,22) 112.2501 calculate D2E/DX2 analytically ! ! A6 A(3,2,22) 110.727 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 128.5725 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 112.3603 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 119.0672 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.7634 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 126.5341 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 116.7026 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 123.8687 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.3399 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 118.7914 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 118.7323 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 120.3097 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 120.958 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 119.0202 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 121.1159 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 119.8639 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 122.5482 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 118.6589 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 118.7928 calculate D2E/DX2 analytically ! ! A25 A(4,13,14) 109.0592 calculate D2E/DX2 analytically ! ! A26 A(4,13,15) 112.1847 calculate D2E/DX2 analytically ! ! A27 A(4,13,16) 112.1847 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 108.5276 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 108.5276 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 106.2204 calculate D2E/DX2 analytically ! ! A31 A(1,18,19) 108.2452 calculate D2E/DX2 analytically ! ! A32 A(1,18,20) 108.2452 calculate D2E/DX2 analytically ! ! A33 A(1,18,21) 114.7666 calculate D2E/DX2 analytically ! ! A34 A(19,18,20) 107.4864 calculate D2E/DX2 analytically ! ! A35 A(19,18,21) 108.931 calculate D2E/DX2 analytically ! ! A36 A(20,18,21) 108.931 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,22) 180.0 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,22) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,19) 121.8903 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,20) -121.8903 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,21) 0.0 calculate D2E/DX2 analytically ! ! D8 D(17,1,18,19) -58.1097 calculate D2E/DX2 analytically ! ! D9 D(17,1,18,20) 58.1097 calculate D2E/DX2 analytically ! ! D10 D(17,1,18,21) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0 frozen, calculate D2E/DX2 analyt! ! D12 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(22,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D14 D(22,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(3,4,13,14) 180.0 calculate D2E/DX2 analytically ! ! D28 D(3,4,13,15) -59.7383 calculate D2E/DX2 analytically ! ! D29 D(3,4,13,16) 59.7383 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,14) 0.0 calculate D2E/DX2 analytically ! ! D31 D(5,4,13,15) 120.2617 calculate D2E/DX2 analytically ! ! D32 D(5,4,13,16) -120.2617 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D40 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D44 D(10,7,8,9) 0.0 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000185 0.000000 0.000078 2 7 0 -0.000046 0.000000 1.378682 3 6 0 0.972666 0.000000 2.422975 4 6 0 2.379488 -0.000000 2.314850 5 6 0 3.104732 -0.000000 3.514338 6 6 0 2.519434 -0.000000 4.771059 7 6 0 1.134912 -0.000000 4.862033 8 6 0 0.386287 0.000000 3.699483 9 1 0 -0.697003 0.000000 3.774981 10 1 0 0.637200 -0.000000 5.824000 11 1 0 3.136191 -0.000000 5.661194 12 1 0 4.186199 -0.000000 3.442157 13 6 0 3.182861 -0.000000 1.036103 14 1 0 4.245491 -0.000000 1.282992 15 1 0 2.971427 -0.870481 0.417928 16 1 0 2.971427 0.870481 0.417928 17 8 0 0.979193 0.000000 -0.716497 18 6 0 -1.397561 0.000000 -0.605978 19 1 0 -1.493176 0.879650 -1.243999 20 1 0 -1.493176 -0.879650 -1.243999 21 1 0 -2.211080 0.000000 0.121191 22 1 0 -0.932492 0.000000 1.759975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378604 0.000000 3 C 2.610776 1.427135 0.000000 4 C 3.319526 2.557067 1.410971 0.000000 5 C 4.689161 3.768377 2.395157 1.401695 0.000000 6 C 5.395264 4.225636 2.811760 2.460193 1.386334 7 C 4.992615 3.663586 2.444448 2.834979 2.386728 8 C 3.719498 2.352736 1.404746 2.426944 2.724742 9 H 3.838745 2.495596 2.148421 3.405405 3.810659 10 H 5.858656 4.490761 3.417529 3.917869 3.379830 11 H 6.471689 5.308096 3.894471 3.430833 2.147087 12 H 5.419467 4.667181 3.371280 2.129560 1.083874 13 C 3.347054 3.201290 2.609287 1.510166 2.479466 14 H 4.434917 4.246615 3.465681 2.132299 2.506040 15 H 3.124198 3.241980 2.961925 2.169434 3.219202 16 H 3.124198 3.241980 2.961925 2.169434 3.219202 17 O 1.213234 2.312722 3.139480 3.339146 4.734753 18 C 1.523482 2.427328 3.846106 4.774655 6.103084 19 H 2.133457 3.143514 4.505648 5.332609 6.675051 20 H 2.133457 3.143514 4.505648 5.332609 6.675051 21 H 2.214580 2.543611 3.928670 5.087775 6.306449 22 H 1.991764 1.007393 2.017224 3.358139 4.401927 6 7 8 9 10 6 C 0.000000 7 C 1.387508 0.000000 8 C 2.387173 1.382737 0.000000 9 H 3.367142 2.130163 1.085918 0.000000 10 H 2.156731 1.083097 2.139283 2.445113 0.000000 11 H 1.082926 2.154942 3.377911 4.272139 2.504288 12 H 2.131687 3.365472 3.808615 4.894532 4.274175 13 C 3.793420 4.339566 3.861919 4.749189 5.422577 14 H 3.891772 4.741860 4.553337 5.535184 5.800044 15 H 4.462262 4.886777 4.267234 5.048260 5.952476 16 H 4.462262 4.886777 4.267234 5.048260 5.952476 17 O 5.699616 5.580703 4.455605 4.794060 6.549432 18 C 6.652472 6.025990 4.660376 4.436619 6.744247 19 H 7.283938 6.705539 5.361360 5.157309 7.434306 20 H 7.283938 6.705539 5.361360 5.157309 7.434306 21 H 6.633177 5.802693 4.421594 3.955074 6.374538 22 H 4.580658 3.727858 2.345393 2.028720 4.356631 11 12 13 14 15 11 H 0.000000 12 H 2.454922 0.000000 13 C 4.625326 2.606872 0.000000 14 H 4.516547 2.159979 1.090934 0.000000 15 H 5.317586 3.373332 1.088385 1.768986 0.000000 16 H 5.317586 3.373332 1.088385 1.768986 1.740963 17 O 6.732577 5.251599 2.815628 3.829708 2.452276 18 C 7.735137 6.896794 4.865870 5.950818 4.571015 19 H 8.359815 7.415466 5.276170 6.331805 5.075198 20 H 8.359815 7.415466 5.276170 6.331805 4.763902 21 H 7.699671 7.207912 5.470984 6.560266 5.263475 22 H 5.636816 5.388018 4.178531 5.199906 4.218935 16 17 18 19 20 16 H 0.000000 17 O 2.452276 0.000000 18 C 4.571015 2.379322 0.000000 19 H 4.763902 2.676686 1.090870 0.000000 20 H 5.075198 2.676686 1.090870 1.759299 0.000000 21 H 5.263475 3.298418 1.091141 1.775645 1.775645 22 H 4.218935 3.128490 2.411228 3.179939 3.179939 21 22 21 H 0.000000 22 H 2.078557 0.000000 Stoichiometry C9H11NO Framework group CS[SG(C9H7NO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.802460 -1.382348 -0.000000 2 7 0 -1.290882 -0.102178 -0.000000 3 6 0 -0.000000 0.506378 0.000000 4 6 0 1.266146 -0.116289 0.000000 5 6 0 2.384860 0.728240 0.000000 6 6 0 2.307935 2.112438 0.000000 7 6 0 1.056128 2.710900 0.000000 8 6 0 -0.070583 1.909349 0.000000 9 1 0 -1.048431 2.381613 0.000000 10 1 0 0.951105 3.788893 0.000000 11 1 0 3.211069 2.709996 0.000000 12 1 0 3.362246 0.259733 0.000000 13 6 0 1.537386 -1.601897 -0.000000 14 1 0 2.615732 -1.767143 -0.000000 15 1 0 1.111570 -2.097403 0.870481 16 1 0 1.111570 -2.097403 -0.870481 17 8 0 -1.159437 -2.411162 -0.000000 18 6 0 -3.325311 -1.426195 -0.000000 19 1 0 -3.650952 -1.983125 -0.879650 20 1 0 -3.650952 -1.983125 0.879650 21 1 0 -3.810740 -0.448980 -0.000000 22 1 0 -2.015141 0.598028 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2867763 0.7343727 0.5596639 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 278 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 256 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.7693608193 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 363 RedAO= T EigKep= 1.68D-06 NBF= 256 107 NBsUse= 362 1.00D-06 EigRej= 5.80D-07 NBFU= 255 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385237/Gau-387937.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -479.715978075 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 362 NBasis= 363 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 362 NOA= 40 NOB= 40 NVA= 322 NVB= 322 **** Warning!!: The largest alpha MO coefficient is 0.19077328D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3305574607. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 63. 63 vectors produced by pass 0 Test12= 2.04D-14 1.59D-09 XBig12= 1.72D+02 7.39D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.04D-14 1.59D-09 XBig12= 4.32D+01 1.65D+00. 63 vectors produced by pass 2 Test12= 2.04D-14 1.59D-09 XBig12= 5.03D-01 9.98D-02. 63 vectors produced by pass 3 Test12= 2.04D-14 1.59D-09 XBig12= 2.00D-03 5.65D-03. 63 vectors produced by pass 4 Test12= 2.04D-14 1.59D-09 XBig12= 5.62D-06 2.50D-04. 58 vectors produced by pass 5 Test12= 2.04D-14 1.59D-09 XBig12= 9.58D-09 1.03D-05. 19 vectors produced by pass 6 Test12= 2.04D-14 1.59D-09 XBig12= 1.20D-11 4.18D-07. 3 vectors produced by pass 7 Test12= 2.04D-14 1.59D-09 XBig12= 1.63D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 63 vectors. Isotropic polarizability for W= 0.000000 121.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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 -- -19.09428 -14.36189 -10.28617 -10.23170 -10.19093 Alpha occ. eigenvalues -- -10.18360 -10.18260 -10.17851 -10.17464 -10.17322 Alpha occ. eigenvalues -- -10.15321 -1.04980 -0.95265 -0.86190 -0.77935 Alpha occ. eigenvalues -- -0.77202 -0.73204 -0.68799 -0.63314 -0.62371 Alpha occ. eigenvalues -- -0.56005 -0.54103 -0.50160 -0.48787 -0.46363 Alpha occ. eigenvalues -- -0.46069 -0.44509 -0.41987 -0.41716 -0.41600 Alpha occ. eigenvalues -- -0.41110 -0.38735 -0.38655 -0.36541 -0.35932 Alpha occ. eigenvalues -- -0.35018 -0.31687 -0.26424 -0.25592 -0.22894 Alpha virt. eigenvalues -- -0.03112 -0.01909 -0.01355 0.00850 0.01611 Alpha virt. eigenvalues -- 0.02864 0.02877 0.03653 0.04381 0.04425 Alpha virt. eigenvalues -- 0.05646 0.05803 0.05959 0.07301 0.07359 Alpha virt. eigenvalues -- 0.08615 0.08948 0.09207 0.09704 0.11202 Alpha virt. eigenvalues -- 0.11669 0.11898 0.12032 0.13716 0.13756 Alpha virt. eigenvalues -- 0.14565 0.14611 0.15614 0.15618 0.16825 Alpha virt. eigenvalues -- 0.16979 0.17697 0.18202 0.18308 0.18929 Alpha virt. eigenvalues -- 0.19633 0.20414 0.20731 0.20856 0.21278 Alpha virt. eigenvalues -- 0.22329 0.22422 0.23095 0.23250 0.23645 Alpha virt. eigenvalues -- 0.23766 0.24409 0.24909 0.25146 0.26476 Alpha virt. eigenvalues -- 0.26899 0.27119 0.28280 0.29282 0.30053 Alpha virt. eigenvalues -- 0.31681 0.32089 0.33006 0.33175 0.33859 Alpha virt. eigenvalues -- 0.34565 0.35665 0.36301 0.37792 0.40170 Alpha virt. eigenvalues -- 0.40389 0.41355 0.43927 0.44134 0.46616 Alpha virt. eigenvalues -- 0.47290 0.48893 0.50513 0.51073 0.52350 Alpha virt. eigenvalues -- 0.52540 0.52713 0.53443 0.54002 0.55519 Alpha virt. eigenvalues -- 0.55693 0.56303 0.57325 0.57401 0.59692 Alpha virt. eigenvalues -- 0.61425 0.61435 0.62068 0.62713 0.63076 Alpha virt. eigenvalues -- 0.63532 0.64013 0.64403 0.65316 0.66805 Alpha virt. eigenvalues -- 0.68286 0.68731 0.69317 0.70607 0.70855 Alpha virt. eigenvalues -- 0.71892 0.72288 0.73056 0.75655 0.76320 Alpha virt. eigenvalues -- 0.76650 0.77508 0.78806 0.79759 0.80333 Alpha virt. eigenvalues -- 0.80361 0.82005 0.82534 0.83074 0.84376 Alpha virt. eigenvalues -- 0.84585 0.85681 0.88006 0.88331 0.89190 Alpha virt. eigenvalues -- 0.91170 0.92441 0.95404 0.95991 1.00049 Alpha virt. eigenvalues -- 1.01027 1.02385 1.03615 1.06441 1.07023 Alpha virt. eigenvalues -- 1.07638 1.11590 1.12980 1.13040 1.14154 Alpha virt. eigenvalues -- 1.15990 1.16872 1.18152 1.19155 1.22614 Alpha virt. eigenvalues -- 1.24280 1.25112 1.26868 1.27298 1.27374 Alpha virt. eigenvalues -- 1.29080 1.31071 1.31348 1.32245 1.33080 Alpha virt. eigenvalues -- 1.34893 1.36756 1.36781 1.38649 1.39507 Alpha virt. eigenvalues -- 1.43144 1.44601 1.44732 1.47262 1.49522 Alpha virt. eigenvalues -- 1.51993 1.55616 1.57187 1.58013 1.59682 Alpha virt. eigenvalues -- 1.61117 1.61858 1.62130 1.65051 1.67828 Alpha virt. eigenvalues -- 1.68784 1.69982 1.76600 1.76886 1.79014 Alpha virt. eigenvalues -- 1.80181 1.82005 1.86000 1.86175 1.88932 Alpha virt. eigenvalues -- 1.91931 1.93579 1.94722 1.96917 2.01316 Alpha virt. eigenvalues -- 2.07342 2.11162 2.13649 2.14624 2.15869 Alpha virt. eigenvalues -- 2.18204 2.23215 2.24991 2.25409 2.26916 Alpha virt. eigenvalues -- 2.29821 2.32197 2.33136 2.34603 2.35437 Alpha virt. eigenvalues -- 2.35832 2.39324 2.45853 2.49673 2.50961 Alpha virt. eigenvalues -- 2.56994 2.63521 2.63919 2.65470 2.66007 Alpha virt. eigenvalues -- 2.66899 2.67554 2.68132 2.71853 2.74945 Alpha virt. eigenvalues -- 2.76192 2.77925 2.79331 2.82161 2.83038 Alpha virt. eigenvalues -- 2.84293 2.85027 2.85796 2.89486 2.89909 Alpha virt. eigenvalues -- 2.91303 2.98567 3.01310 3.07280 3.08808 Alpha virt. eigenvalues -- 3.11522 3.12053 3.13033 3.16004 3.17344 Alpha virt. eigenvalues -- 3.17652 3.19025 3.23226 3.23776 3.26164 Alpha virt. eigenvalues -- 3.28147 3.29106 3.30187 3.31002 3.33600 Alpha virt. eigenvalues -- 3.34952 3.35554 3.36563 3.39262 3.43526 Alpha virt. eigenvalues -- 3.44807 3.47181 3.47435 3.48218 3.49305 Alpha virt. eigenvalues -- 3.49809 3.50141 3.53951 3.56293 3.58543 Alpha virt. eigenvalues -- 3.59632 3.60251 3.61789 3.63271 3.64215 Alpha virt. eigenvalues -- 3.67410 3.69385 3.70962 3.73863 3.73957 Alpha virt. eigenvalues -- 3.78089 3.79527 3.80818 3.84329 3.86049 Alpha virt. eigenvalues -- 3.91667 3.93412 3.93634 3.94545 3.97037 Alpha virt. eigenvalues -- 3.97973 4.05055 4.08023 4.18439 4.20038 Alpha virt. eigenvalues -- 4.24003 4.24541 4.28258 4.34495 4.39522 Alpha virt. eigenvalues -- 4.44417 4.59040 4.64429 4.78420 4.85913 Alpha virt. eigenvalues -- 4.95635 5.06871 5.07841 5.10374 5.12744 Alpha virt. eigenvalues -- 5.28945 5.32819 5.40579 5.61375 5.70800 Alpha virt. eigenvalues -- 6.14575 6.84443 6.95791 7.07463 7.26159 Alpha virt. eigenvalues -- 7.30772 23.67363 23.94905 23.97468 24.01170 Alpha virt. eigenvalues -- 24.08562 24.11575 24.12056 24.17047 24.27458 Alpha virt. eigenvalues -- 35.71721 50.06614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176382 0.386018 -0.120021 0.014967 -0.030666 0.020171 2 N 0.386018 6.732448 -0.051885 -0.124730 0.035565 -0.013100 3 C -0.120021 -0.051885 9.341373 -2.599661 0.073374 -0.229027 4 C 0.014967 -0.124730 -2.599661 9.253548 -0.766430 0.340004 5 C -0.030666 0.035565 0.073374 -0.766430 5.918947 0.135099 6 C 0.020171 -0.013100 -0.229027 0.340004 0.135099 5.379379 7 C -0.009473 0.055739 0.065294 -0.641518 0.143875 0.402476 8 C 0.027159 0.002198 0.819525 -0.840205 0.161848 -0.190073 9 H 0.007312 -0.009859 -0.051475 0.023522 -0.005828 0.004337 10 H -0.000098 -0.000177 -0.004135 0.016915 0.014919 -0.047541 11 H -0.000077 0.000390 -0.007592 0.005283 -0.029919 0.406752 12 H 0.000340 0.000174 0.000233 -0.081679 0.394319 -0.031027 13 C -0.017692 0.050138 -0.180383 -0.225011 0.198775 -0.131675 14 H 0.001176 -0.001684 0.027724 -0.102090 0.005750 0.030744 15 H 0.008580 0.003664 -0.073699 0.039645 -0.011964 -0.001882 16 H 0.008580 0.003664 -0.073699 0.039645 -0.011964 -0.001882 17 O 0.385135 0.016389 -0.268795 0.192026 0.014665 0.007329 18 C -0.315676 -0.056013 -0.287326 0.295368 -0.003754 0.014390 19 H -0.030466 0.000974 -0.004383 -0.003994 0.000011 0.000052 20 H -0.030466 0.000974 -0.004383 -0.003994 0.000011 0.000052 21 H -0.056459 -0.007084 0.038944 -0.002917 -0.000595 -0.000411 22 H -0.059029 0.342529 -0.106707 0.063944 -0.001966 0.004180 7 8 9 10 11 12 1 C -0.009473 0.027159 0.007312 -0.000098 -0.000077 0.000340 2 N 0.055739 0.002198 -0.009859 -0.000177 0.000390 0.000174 3 C 0.065294 0.819525 -0.051475 -0.004135 -0.007592 0.000233 4 C -0.641518 -0.840205 0.023522 0.016915 0.005283 -0.081679 5 C 0.143875 0.161848 -0.005828 0.014919 -0.029919 0.394319 6 C 0.402476 -0.190073 0.004337 -0.047541 0.406752 -0.031027 7 C 5.100199 0.648638 -0.054297 0.398391 -0.060591 0.031217 8 C 0.648638 5.446598 0.402001 -0.040585 0.020602 0.002028 9 H -0.054297 0.402001 0.612770 -0.007263 -0.000456 0.000083 10 H 0.398391 -0.040585 -0.007263 0.592116 -0.005082 -0.000487 11 H -0.060591 0.020602 -0.000456 -0.005082 0.591106 -0.006009 12 H 0.031217 0.002028 0.000083 -0.000487 -0.006009 0.598269 13 C 0.033246 -0.022700 0.001501 0.000744 0.002894 0.006949 14 H 0.000360 -0.002322 0.000027 -0.000002 -0.000134 0.005143 15 H -0.001905 -0.008183 0.000004 -0.000001 0.000013 0.000508 16 H -0.001905 -0.008183 0.000004 -0.000001 0.000013 0.000508 17 O -0.002160 -0.017649 -0.000024 -0.000003 -0.000000 -0.000022 18 C -0.011704 -0.064634 0.000193 0.000020 -0.000025 0.000058 19 H 0.000015 0.003049 0.000003 0.000000 -0.000000 0.000000 20 H 0.000015 0.003049 0.000003 0.000000 -0.000000 0.000000 21 H -0.001045 -0.010916 -0.000072 0.000000 0.000000 -0.000000 22 H -0.003806 -0.010643 0.016921 -0.000183 -0.000012 0.000048 13 14 15 16 17 18 1 C -0.017692 0.001176 0.008580 0.008580 0.385135 -0.315676 2 N 0.050138 -0.001684 0.003664 0.003664 0.016389 -0.056013 3 C -0.180383 0.027724 -0.073699 -0.073699 -0.268795 -0.287326 4 C -0.225011 -0.102090 0.039645 0.039645 0.192026 0.295368 5 C 0.198775 0.005750 -0.011964 -0.011964 0.014665 -0.003754 6 C -0.131675 0.030744 -0.001882 -0.001882 0.007329 0.014390 7 C 0.033246 0.000360 -0.001905 -0.001905 -0.002160 -0.011704 8 C -0.022700 -0.002322 -0.008183 -0.008183 -0.017649 -0.064634 9 H 0.001501 0.000027 0.000004 0.000004 -0.000024 0.000193 10 H 0.000744 -0.000002 -0.000001 -0.000001 -0.000003 0.000020 11 H 0.002894 -0.000134 0.000013 0.000013 -0.000000 -0.000025 12 H 0.006949 0.005143 0.000508 0.000508 -0.000022 0.000058 13 C 5.697313 0.390817 0.424025 0.424025 -0.054119 -0.050156 14 H 0.390817 0.590871 -0.028911 -0.028911 0.004432 0.001273 15 H 0.424025 -0.028911 0.546925 -0.030102 -0.014435 0.000254 16 H 0.424025 -0.028911 -0.030102 0.546925 -0.014435 0.000254 17 O -0.054119 0.004432 -0.014435 -0.014435 8.223019 -0.002047 18 C -0.050156 0.001273 0.000254 0.000254 -0.002047 5.824154 19 H -0.001480 0.000000 0.000018 -0.000039 0.000279 0.412008 20 H -0.001480 0.000000 -0.000039 0.000018 0.000279 0.412008 21 H 0.002826 -0.000002 0.000022 0.000022 0.006549 0.387393 22 H -0.004067 0.000047 -0.000030 -0.000030 0.004253 0.056597 19 20 21 22 1 C -0.030466 -0.030466 -0.056459 -0.059029 2 N 0.000974 0.000974 -0.007084 0.342529 3 C -0.004383 -0.004383 0.038944 -0.106707 4 C -0.003994 -0.003994 -0.002917 0.063944 5 C 0.000011 0.000011 -0.000595 -0.001966 6 C 0.000052 0.000052 -0.000411 0.004180 7 C 0.000015 0.000015 -0.001045 -0.003806 8 C 0.003049 0.003049 -0.010916 -0.010643 9 H 0.000003 0.000003 -0.000072 0.016921 10 H 0.000000 0.000000 0.000000 -0.000183 11 H -0.000000 -0.000000 0.000000 -0.000012 12 H 0.000000 0.000000 -0.000000 0.000048 13 C -0.001480 -0.001480 0.002826 -0.004067 14 H 0.000000 0.000000 -0.000002 0.000047 15 H 0.000018 -0.000039 0.000022 -0.000030 16 H -0.000039 0.000018 0.000022 -0.000030 17 O 0.000279 0.000279 0.006549 0.004253 18 C 0.412008 0.412008 0.387393 0.056597 19 H 0.528439 -0.024878 -0.028391 -0.000753 20 H -0.024878 0.528439 -0.028391 -0.000753 21 H -0.028391 -0.028391 0.587234 0.007155 22 H -0.000753 -0.000753 0.007155 0.493583 Mulliken charges: 1 1 C 0.634304 2 N -0.366333 3 C -0.303295 4 C 1.107360 5 C -0.234070 6 C -0.098348 7 C -0.091060 8 C -0.320600 9 H 0.060592 10 H 0.082452 11 H 0.082846 12 H 0.079347 13 C -0.544489 14 H 0.105689 15 H 0.147491 16 H 0.147491 17 O -0.480667 18 C -0.612638 19 H 0.149535 20 H 0.149535 21 H 0.106137 22 H 0.198721 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.634304 2 N -0.167611 3 C -0.303295 4 C 1.107360 5 C -0.154724 6 C -0.015501 7 C -0.008609 8 C -0.260008 13 C -0.143818 17 O -0.480667 18 C -0.207431 APT charges: 1 1 C 1.225230 2 N -0.883133 3 C 0.420100 4 C -0.016377 5 C -0.016717 6 C -0.090393 7 C -0.005758 8 C -0.120662 9 H 0.018270 10 H 0.032124 11 H 0.032697 12 H 0.025543 13 C 0.052689 14 H -0.018139 15 H 0.010645 16 H 0.010645 17 O -0.787363 18 C -0.071747 19 H 0.017316 20 H 0.017316 21 H -0.014302 22 H 0.162014 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.225230 2 N -0.721120 3 C 0.420100 4 C -0.016377 5 C 0.008826 6 C -0.057696 7 C 0.026366 8 C -0.102392 13 C 0.055840 17 O -0.787363 18 C -0.051415 Electronic spatial extent (au): = 1990.6457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6391 Y= 2.6677 Z= -0.0000 Tot= 3.1310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2911 YY= -70.4692 ZZ= -69.0855 XY= -2.1040 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3242 YY= -5.8540 ZZ= -4.4702 XY= -2.1040 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7798 YYY= 29.4665 ZZZ= 0.0000 XYY= 5.0084 XXY= -4.2593 XXZ= -0.0000 XZZ= -9.5420 YZZ= -12.2579 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.9200 YYYY= -1207.9922 ZZZZ= -90.6981 XXXY= -261.7258 XXXZ= 0.0000 YYYX= -310.8860 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -412.4537 XXZZ= -267.3189 YYZZ= -223.1047 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -102.5771 N-N= 5.807693608193D+02 E-N=-2.278090519553D+03 KE= 4.776955110224D+02 Symmetry A' KE= 4.600870667944D+02 Symmetry A" KE= 1.760844422808D+01 Exact polarizability: 146.801 20.028 146.800 -0.000 0.000 71.488 Approx polarizability: 212.336 15.593 229.241 0.000 0.000 113.091 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -89.9040 -3.9176 -2.1018 -0.0011 -0.0004 0.0007 Low frequencies --- 1.8869 15.9312 84.5709 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.5764303 10.8498862 113.7004566 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 -- -89.9029 15.8647 84.5709 Red. masses -- 4.9839 1.1091 2.9397 Frc consts -- 0.0237 0.0002 0.0124 IR Inten -- 7.1826 0.7089 1.1402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.00 -0.00 0.03 0.00 0.00 0.00 2 7 0.00 0.00 -0.20 0.00 -0.00 0.03 -0.00 0.00 -0.15 3 6 0.00 0.00 -0.05 0.00 -0.00 0.01 -0.00 0.00 -0.12 4 6 -0.00 -0.00 -0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.01 5 6 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.15 6 6 0.00 -0.00 0.09 -0.00 0.00 -0.03 0.00 -0.00 0.16 7 6 0.00 0.00 0.10 -0.00 -0.00 -0.01 0.00 0.00 -0.02 8 6 0.00 0.00 0.04 -0.00 -0.00 0.01 0.00 0.00 -0.16 9 1 0.00 0.00 0.06 -0.00 -0.00 0.02 0.00 0.00 -0.28 10 1 0.00 0.00 0.15 -0.00 -0.00 -0.02 0.00 0.00 -0.04 11 1 0.00 -0.00 0.14 -0.00 0.00 -0.04 0.00 -0.00 0.30 12 1 -0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.00 -0.00 0.26 13 6 -0.00 -0.00 -0.24 0.00 0.00 0.00 -0.00 -0.00 -0.06 14 1 -0.00 -0.00 -0.44 0.00 0.00 0.00 -0.00 -0.00 -0.12 15 1 0.15 -0.07 -0.20 0.00 0.00 0.01 0.04 -0.02 -0.05 16 1 -0.15 0.07 -0.20 -0.00 -0.00 0.01 -0.04 0.02 -0.05 17 8 0.00 0.00 0.40 -0.00 -0.00 0.04 0.00 0.00 -0.05 18 6 0.00 -0.00 -0.12 -0.00 0.00 -0.06 0.00 -0.00 0.23 19 1 0.10 -0.11 -0.09 0.03 0.49 -0.39 -0.15 0.25 0.13 20 1 -0.10 0.11 -0.09 -0.03 -0.49 -0.39 0.15 -0.25 0.13 21 1 -0.00 -0.00 -0.31 0.00 0.00 0.45 -0.00 -0.00 0.59 22 1 -0.00 0.00 -0.41 0.00 0.00 0.03 -0.00 0.00 -0.10 4 5 6 A" A' A" Frequencies -- 167.7498 182.0920 195.5223 Red. masses -- 2.9520 4.9002 1.0690 Frc consts -- 0.0489 0.0957 0.0241 IR Inten -- 0.7736 6.2628 0.0224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.05 0.04 0.08 0.00 -0.00 -0.00 -0.00 2 7 0.00 -0.00 0.22 -0.13 0.14 0.00 0.00 -0.00 -0.05 3 6 0.00 -0.00 0.06 -0.10 0.07 0.00 0.00 -0.00 -0.01 4 6 0.00 0.00 0.06 -0.14 -0.03 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 0.15 -0.08 -0.12 0.00 0.00 0.00 -0.02 6 6 -0.00 0.00 0.06 0.04 -0.11 -0.00 -0.00 0.00 -0.02 7 6 -0.00 0.00 -0.16 0.09 -0.01 -0.00 -0.00 0.00 0.02 8 6 -0.00 -0.00 -0.12 0.02 0.08 -0.00 -0.00 -0.00 0.02 9 1 -0.00 -0.00 -0.24 0.06 0.16 -0.00 -0.00 -0.00 0.05 10 1 -0.00 -0.00 -0.32 0.18 -0.00 -0.00 -0.00 0.00 0.06 11 1 -0.00 0.00 0.11 0.09 -0.19 -0.00 -0.00 0.00 -0.02 12 1 0.00 0.00 0.23 -0.12 -0.19 0.00 0.00 0.00 -0.03 13 6 0.00 0.00 -0.20 -0.12 -0.04 -0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.08 -0.11 0.01 0.00 -0.00 -0.00 0.56 15 1 -0.14 -0.22 -0.40 -0.09 -0.05 0.00 -0.48 -0.10 -0.30 16 1 0.14 0.22 -0.40 -0.09 -0.05 -0.00 0.48 0.10 -0.30 17 8 -0.00 -0.00 0.00 0.24 0.21 -0.00 -0.00 -0.00 0.02 18 6 -0.00 0.00 -0.07 0.06 -0.25 -0.00 -0.00 0.00 0.02 19 1 0.09 -0.08 -0.05 0.20 -0.33 0.00 -0.02 0.02 0.02 20 1 -0.09 0.08 -0.05 0.20 -0.33 -0.00 0.02 -0.02 0.02 21 1 0.00 0.00 -0.21 -0.16 -0.36 -0.00 0.00 0.00 0.05 22 1 0.00 -0.00 0.26 -0.15 0.12 0.00 0.00 -0.00 -0.06 7 8 9 A" A' A' Frequencies -- 267.0447 275.4332 332.5576 Red. masses -- 3.6219 4.1366 4.1710 Frc consts -- 0.1522 0.1849 0.2718 IR Inten -- 2.1062 0.1861 0.6428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.07 -0.07 0.12 -0.00 0.17 0.01 -0.00 2 7 0.00 -0.00 -0.18 -0.08 0.07 -0.00 0.09 -0.00 0.00 3 6 0.00 0.00 0.16 -0.01 -0.12 0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 0.22 0.03 -0.11 0.00 -0.06 -0.07 -0.00 5 6 0.00 0.00 0.16 -0.04 -0.01 0.00 -0.09 -0.06 -0.00 6 6 0.00 0.00 -0.18 -0.09 -0.02 -0.00 -0.14 -0.06 0.00 7 6 0.00 0.00 -0.13 -0.10 -0.06 -0.00 -0.13 -0.02 -0.00 8 6 0.00 0.00 0.19 -0.04 -0.12 0.00 -0.10 -0.02 -0.00 9 1 0.00 0.00 0.26 -0.06 -0.17 0.00 -0.13 -0.08 -0.00 10 1 0.00 0.00 -0.33 -0.16 -0.07 -0.00 -0.10 -0.02 -0.00 11 1 0.00 0.00 -0.45 -0.11 0.01 -0.00 -0.14 -0.05 0.00 12 1 0.00 -0.00 0.19 -0.00 0.06 0.00 -0.07 -0.02 -0.00 13 6 -0.00 0.00 -0.07 0.32 -0.09 -0.00 -0.15 -0.09 0.00 14 1 -0.00 -0.00 -0.25 0.36 0.16 -0.00 -0.16 -0.14 -0.00 15 1 0.11 -0.20 -0.13 0.44 -0.18 0.00 -0.18 -0.07 0.00 16 1 -0.11 0.20 -0.13 0.44 -0.18 -0.00 -0.18 -0.07 -0.00 17 8 -0.00 -0.00 -0.03 0.07 0.20 -0.00 0.17 0.01 -0.00 18 6 0.00 -0.00 0.05 -0.07 0.08 0.00 0.20 0.25 0.00 19 1 -0.10 0.05 0.05 -0.07 0.08 -0.00 0.06 0.34 -0.00 20 1 0.10 -0.05 0.05 -0.07 0.08 0.00 0.06 0.34 0.00 21 1 0.00 -0.00 0.16 -0.06 0.08 0.00 0.42 0.36 0.00 22 1 0.00 -0.00 -0.31 -0.01 0.14 -0.00 0.06 -0.05 -0.00 10 11 12 A' A" A' Frequencies -- 448.4025 461.7982 525.3744 Red. masses -- 3.0221 2.8402 4.7558 Frc consts -- 0.3580 0.3569 0.7734 IR Inten -- 0.0075 4.7011 11.4220 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.00 -0.00 0.00 -0.03 -0.06 -0.10 0.00 2 7 -0.05 -0.03 -0.00 -0.00 0.00 -0.04 -0.11 -0.09 -0.00 3 6 -0.13 0.08 0.00 0.00 -0.00 0.14 -0.09 -0.09 -0.00 4 6 -0.16 0.03 0.00 0.00 0.00 0.25 0.02 0.15 0.00 5 6 -0.12 -0.07 -0.00 0.00 0.00 -0.17 0.13 0.02 0.00 6 6 0.05 -0.09 -0.00 0.00 0.00 0.02 0.12 -0.01 -0.00 7 6 0.10 0.01 0.00 -0.00 -0.00 0.13 0.02 -0.21 0.00 8 6 -0.01 0.12 -0.00 0.00 -0.00 -0.18 -0.03 -0.15 -0.00 9 1 0.04 0.22 -0.00 0.00 -0.00 -0.57 0.02 -0.05 0.00 10 1 0.21 0.03 0.00 -0.00 -0.00 0.18 -0.06 -0.22 0.00 11 1 0.12 -0.19 -0.00 -0.00 0.00 -0.06 0.04 0.12 -0.00 12 1 -0.17 -0.17 -0.00 0.00 0.00 -0.55 0.07 -0.10 0.00 13 6 0.17 0.08 -0.00 -0.00 0.00 -0.01 -0.08 0.24 -0.00 14 1 0.22 0.41 -0.00 -0.00 -0.00 -0.14 -0.10 0.12 -0.00 15 1 0.34 -0.05 0.01 0.07 -0.22 -0.11 -0.13 0.29 -0.00 16 1 0.34 -0.05 -0.01 -0.07 0.22 -0.11 -0.13 0.29 0.00 17 8 0.01 -0.12 0.00 0.00 0.00 0.00 0.22 0.08 -0.00 18 6 0.03 0.08 0.00 -0.00 -0.00 0.00 -0.13 0.08 -0.00 19 1 -0.09 0.16 -0.00 -0.05 0.01 0.02 -0.32 0.21 -0.01 20 1 -0.09 0.16 0.00 0.05 -0.01 0.02 -0.32 0.21 0.01 21 1 0.21 0.17 -0.00 -0.00 -0.00 0.04 0.16 0.23 -0.00 22 1 -0.13 -0.11 0.00 0.00 0.00 -0.05 -0.09 -0.07 0.00 13 14 15 A" A" A' Frequencies -- 538.4538 565.3158 592.5126 Red. masses -- 2.5624 1.6829 4.6649 Frc consts -- 0.4377 0.3169 0.9649 IR Inten -- 9.9054 27.3272 10.8116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 0.00 0.00 0.11 -0.05 -0.15 0.00 2 7 -0.00 -0.00 0.02 0.00 0.00 -0.16 -0.07 -0.07 -0.00 3 6 -0.00 -0.00 0.21 0.00 0.00 0.09 0.00 -0.04 0.00 4 6 0.00 0.00 -0.10 0.00 -0.00 -0.03 -0.01 -0.10 0.00 5 6 0.00 0.00 -0.11 0.00 -0.00 -0.04 -0.11 0.12 -0.00 6 6 0.00 0.00 0.18 -0.00 -0.00 0.06 0.05 0.18 0.00 7 6 0.00 -0.00 -0.16 -0.00 -0.00 -0.06 0.08 0.23 -0.00 8 6 0.00 -0.00 0.06 -0.00 0.00 0.04 0.17 0.04 0.00 9 1 0.00 -0.00 -0.05 -0.00 0.00 -0.14 0.15 0.02 -0.00 10 1 -0.00 -0.00 -0.43 0.00 -0.00 -0.23 -0.04 0.23 -0.00 11 1 0.00 0.00 0.36 -0.00 -0.00 0.09 0.15 0.04 0.00 12 1 0.00 -0.00 -0.24 0.00 -0.00 -0.09 -0.08 0.17 -0.00 13 6 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.04 -0.23 0.00 14 1 -0.00 0.00 0.10 0.00 -0.00 0.04 -0.04 -0.28 0.00 15 1 -0.04 0.13 0.06 -0.02 0.05 0.02 -0.07 -0.19 0.00 16 1 0.04 -0.13 0.06 0.02 -0.05 0.02 -0.07 -0.19 -0.00 17 8 0.00 0.00 0.02 -0.00 -0.00 -0.02 0.18 -0.01 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.18 0.02 0.00 19 1 -0.18 0.00 0.07 0.19 0.01 -0.07 -0.38 0.15 -0.01 20 1 0.18 -0.00 0.07 -0.19 -0.01 -0.07 -0.38 0.15 0.01 21 1 0.00 0.00 0.14 -0.00 -0.00 -0.14 0.12 0.17 -0.00 22 1 -0.00 -0.00 -0.58 0.00 0.00 0.87 -0.07 -0.07 0.00 16 17 18 A" A' A" Frequencies -- 620.5391 668.9374 719.5209 Red. masses -- 1.9742 5.5679 2.3651 Frc consts -- 0.4479 1.4679 0.7214 IR Inten -- 3.0779 0.2092 12.1013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.04 0.07 0.00 0.00 0.00 -0.02 2 7 0.00 0.00 -0.03 -0.12 0.06 0.00 -0.00 0.00 0.01 3 6 0.00 0.00 -0.00 -0.11 -0.20 0.00 -0.00 0.00 -0.18 4 6 -0.00 0.00 0.02 -0.12 -0.02 -0.00 0.00 -0.00 0.19 5 6 0.00 -0.00 -0.02 -0.20 0.15 0.00 0.00 0.00 -0.13 6 6 -0.00 -0.00 0.02 0.14 0.17 -0.00 0.00 0.00 0.10 7 6 -0.00 -0.00 -0.02 0.07 -0.05 0.00 0.00 -0.00 -0.16 8 6 -0.00 -0.00 -0.00 0.21 -0.26 -0.00 -0.00 0.00 0.06 9 1 -0.00 -0.00 0.08 0.24 -0.20 -0.00 0.00 0.00 0.66 10 1 -0.00 -0.00 0.00 -0.30 -0.08 0.00 -0.00 -0.00 0.18 11 1 -0.00 -0.00 0.06 0.20 0.08 -0.00 0.00 0.00 0.46 12 1 -0.00 -0.00 -0.07 -0.26 0.03 -0.00 0.00 0.00 -0.16 13 6 0.00 0.00 0.00 -0.04 0.06 -0.00 -0.00 -0.00 0.03 14 1 0.00 0.00 0.00 -0.04 0.10 0.00 -0.00 -0.00 -0.11 15 1 0.00 -0.02 -0.01 -0.03 0.04 -0.00 0.06 -0.23 -0.07 16 1 -0.00 0.02 -0.01 -0.03 0.04 0.00 -0.06 0.23 -0.07 17 8 -0.00 0.00 -0.11 -0.11 -0.03 -0.00 -0.00 -0.00 0.01 18 6 0.00 -0.00 0.02 0.26 0.03 -0.00 0.00 -0.00 -0.00 19 1 0.37 0.00 -0.13 0.34 -0.02 0.01 -0.02 0.00 0.01 20 1 -0.37 -0.00 -0.13 0.34 -0.02 -0.01 0.02 -0.00 0.01 21 1 -0.00 -0.00 -0.19 0.16 -0.02 -0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.74 -0.10 0.08 -0.00 -0.00 0.00 0.19 19 20 21 A' A" A" Frequencies -- 749.0221 758.8587 854.2568 Red. masses -- 4.7193 1.4510 1.3852 Frc consts -- 1.5600 0.4923 0.5956 IR Inten -- 0.1994 64.5670 0.9960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 7 0.27 -0.10 0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.02 3 6 0.14 -0.07 -0.00 0.00 -0.00 0.14 -0.00 -0.00 0.07 4 6 -0.09 -0.03 0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.03 5 6 -0.24 -0.04 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.09 6 6 -0.10 -0.09 0.00 -0.00 -0.00 -0.10 0.00 0.00 0.06 7 6 0.01 0.08 -0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 8 6 0.16 -0.08 0.00 0.00 -0.00 -0.08 -0.00 0.00 -0.13 9 1 0.09 -0.23 0.00 0.00 -0.00 0.23 -0.00 0.00 0.66 10 1 -0.03 0.08 -0.00 0.00 0.00 0.59 0.00 0.00 0.24 11 1 0.05 -0.33 -0.00 0.00 -0.00 0.59 0.00 -0.00 -0.42 12 1 -0.26 -0.05 -0.00 -0.00 -0.00 0.45 -0.00 -0.00 -0.50 13 6 -0.04 0.23 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 14 1 -0.03 0.36 -0.00 -0.00 0.00 -0.02 0.00 0.00 0.07 15 1 0.02 0.19 0.00 0.00 0.00 -0.00 -0.02 0.11 0.04 16 1 0.02 0.19 -0.00 -0.00 -0.00 -0.00 0.02 -0.11 0.04 17 8 0.03 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.16 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.07 -0.08 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 -0.07 -0.08 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 21 1 -0.30 -0.09 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 22 1 0.34 -0.02 0.00 0.00 -0.00 0.02 0.00 -0.00 0.06 22 23 24 A' A" A' Frequencies -- 863.3462 940.7787 956.4994 Red. masses -- 4.5137 1.3535 6.1030 Frc consts -- 1.9822 0.7058 3.2897 IR Inten -- 0.9181 1.3086 5.4241 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 0.00 0.00 0.00 0.27 0.01 0.00 2 7 0.23 -0.11 -0.00 0.00 0.00 -0.01 0.00 0.38 0.00 3 6 -0.06 0.05 -0.00 0.00 0.00 0.03 0.07 0.11 0.00 4 6 -0.13 0.05 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 5 6 -0.08 0.11 -0.00 -0.00 0.00 -0.10 -0.04 0.03 0.00 6 6 0.23 0.14 -0.00 0.00 0.00 0.04 -0.03 0.02 0.00 7 6 0.02 -0.22 -0.00 -0.00 -0.00 0.10 -0.04 -0.18 -0.00 8 6 -0.17 0.04 0.00 -0.00 -0.00 -0.09 0.09 -0.10 0.00 9 1 -0.09 0.22 -0.00 0.00 -0.00 0.49 0.10 -0.09 -0.00 10 1 -0.09 -0.23 0.00 -0.00 -0.00 -0.56 -0.26 -0.21 0.00 11 1 0.15 0.26 0.00 -0.00 0.00 -0.21 -0.13 0.17 -0.00 12 1 -0.18 -0.10 -0.00 -0.00 -0.00 0.58 -0.04 0.04 0.00 13 6 -0.03 -0.16 0.00 -0.00 -0.00 0.02 -0.03 -0.02 -0.00 14 1 0.02 0.12 -0.00 -0.00 0.00 -0.07 -0.00 0.13 0.00 15 1 0.15 -0.28 0.02 0.01 -0.11 -0.04 0.07 -0.07 0.02 16 1 0.15 -0.28 -0.02 -0.01 0.11 -0.04 0.07 -0.07 -0.02 17 8 -0.00 0.07 -0.00 0.00 -0.00 -0.00 0.06 -0.24 -0.00 18 6 -0.09 0.03 0.00 -0.00 -0.00 -0.00 -0.24 -0.02 -0.00 19 1 0.08 -0.10 0.02 -0.01 -0.00 0.00 -0.31 0.01 -0.00 20 1 0.08 -0.10 -0.02 0.01 0.00 0.00 -0.31 0.01 0.00 21 1 -0.36 -0.11 -0.00 0.00 0.00 0.00 -0.30 -0.03 0.00 22 1 0.19 -0.15 0.00 0.00 0.00 0.02 -0.10 0.28 -0.00 25 26 27 A" A' A' Frequencies -- 975.4543 1017.2945 1021.2615 Red. masses -- 1.3016 1.5330 1.7763 Frc consts -- 0.7297 0.9347 1.0915 IR Inten -- 0.0237 12.4500 8.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.07 -0.02 -0.00 0.02 0.01 0.00 2 7 -0.00 0.00 -0.00 0.05 0.04 0.00 -0.02 -0.03 -0.00 3 6 -0.00 -0.00 -0.01 0.05 0.02 -0.00 -0.02 -0.03 -0.00 4 6 -0.00 -0.00 0.01 -0.04 -0.00 -0.00 -0.06 -0.01 0.00 5 6 0.00 -0.00 0.07 0.02 0.01 0.00 0.16 -0.06 -0.00 6 6 0.00 -0.00 -0.11 0.01 0.01 -0.00 0.01 0.01 0.00 7 6 -0.00 0.00 0.09 -0.02 -0.03 0.00 -0.04 0.10 -0.00 8 6 0.00 -0.00 -0.03 0.01 0.00 -0.00 0.05 -0.03 0.00 9 1 0.00 -0.00 0.23 0.01 -0.02 0.00 -0.01 -0.13 -0.00 10 1 -0.00 0.00 -0.55 -0.08 -0.04 -0.00 -0.16 0.10 0.00 11 1 -0.00 0.00 0.64 -0.04 0.08 0.00 -0.05 0.11 -0.00 12 1 0.00 0.00 -0.45 0.02 -0.00 -0.00 0.16 -0.07 0.00 13 6 -0.00 0.00 -0.01 -0.07 -0.01 0.00 -0.12 -0.00 -0.00 14 1 0.00 0.00 0.04 -0.01 0.35 -0.00 -0.02 0.61 0.00 15 1 -0.00 0.05 0.02 0.17 -0.15 0.04 0.30 -0.25 0.06 16 1 0.00 -0.05 0.02 0.17 -0.15 -0.04 0.30 -0.25 -0.06 17 8 0.00 -0.00 0.00 -0.04 0.04 0.00 0.01 -0.01 -0.00 18 6 -0.00 0.00 0.00 0.05 -0.14 0.00 -0.02 0.07 -0.00 19 1 0.00 0.00 -0.00 -0.28 0.17 -0.06 0.14 -0.08 0.03 20 1 -0.00 -0.00 -0.00 -0.28 0.17 0.06 0.14 -0.08 -0.03 21 1 -0.00 -0.00 -0.00 0.66 0.16 -0.00 -0.30 -0.08 0.00 22 1 -0.00 0.00 0.02 0.14 0.13 0.00 -0.05 -0.06 0.00 28 29 30 A" A" A' Frequencies -- 1049.3709 1064.2569 1093.3213 Red. masses -- 1.6747 1.5230 2.1695 Frc consts -- 1.0865 1.0164 1.5279 IR Inten -- 5.3434 2.1457 5.1758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.18 -0.00 0.00 0.02 0.04 0.02 -0.00 2 7 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.01 0.05 0.00 3 6 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.04 -0.00 4 6 0.00 -0.00 -0.01 -0.00 -0.00 0.14 -0.01 -0.04 0.00 5 6 -0.00 0.00 0.01 -0.00 0.00 -0.05 0.02 -0.10 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.18 0.05 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 0.14 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.13 -0.02 0.00 9 1 -0.00 0.00 -0.02 0.00 0.00 0.03 -0.29 -0.33 -0.00 10 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.39 0.12 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.38 -0.22 0.00 12 1 -0.00 -0.00 -0.03 -0.00 -0.00 0.22 -0.15 -0.46 0.00 13 6 0.00 -0.00 0.02 0.00 -0.00 -0.15 0.04 0.04 0.00 14 1 0.00 -0.00 -0.04 -0.00 -0.00 0.34 0.01 -0.16 0.00 15 1 0.01 -0.07 -0.02 -0.05 0.60 0.18 -0.09 0.11 -0.03 16 1 -0.01 0.07 -0.02 0.05 -0.60 0.18 -0.09 0.11 0.03 17 8 -0.00 0.00 -0.03 -0.00 0.00 -0.00 -0.01 -0.02 0.00 18 6 0.00 -0.00 -0.16 0.00 -0.00 -0.02 -0.02 -0.03 0.00 19 1 -0.59 -0.14 0.17 -0.06 -0.02 0.02 -0.11 0.04 -0.02 20 1 0.59 0.14 0.17 0.06 0.02 0.02 -0.11 0.04 0.02 21 1 0.00 0.00 0.36 0.00 0.00 0.04 0.09 0.02 -0.00 22 1 0.00 0.00 0.03 0.00 0.00 0.01 0.01 0.05 -0.00 31 32 33 A' A' A' Frequencies -- 1153.2829 1190.5898 1200.6747 Red. masses -- 2.0715 1.2608 2.6999 Frc consts -- 1.6233 1.0530 2.2932 IR Inten -- 14.4664 4.8186 9.7166 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.00 0.05 0.03 -0.00 -0.16 -0.11 -0.00 2 7 0.07 -0.03 0.00 0.01 0.01 0.00 -0.06 0.01 0.00 3 6 -0.12 0.06 0.00 -0.03 -0.06 0.00 0.18 0.12 -0.00 4 6 -0.09 0.10 -0.00 -0.01 -0.05 -0.00 0.03 -0.13 -0.00 5 6 0.07 -0.11 0.00 -0.00 -0.03 -0.00 -0.08 -0.09 0.00 6 6 -0.06 0.02 -0.00 -0.01 0.06 0.00 0.03 0.09 -0.00 7 6 -0.03 0.03 0.00 0.06 0.03 -0.00 -0.02 -0.07 0.00 8 6 0.14 -0.04 -0.00 -0.04 -0.02 0.00 0.01 0.05 -0.00 9 1 0.23 0.15 -0.00 -0.15 -0.22 -0.00 0.02 0.05 0.00 10 1 -0.43 -0.02 -0.00 0.68 0.09 -0.00 -0.29 -0.10 -0.00 11 1 -0.31 0.40 0.00 -0.31 0.52 0.00 -0.25 0.52 0.00 12 1 -0.08 -0.43 -0.00 -0.09 -0.21 -0.00 -0.24 -0.42 -0.00 13 6 0.08 -0.04 0.00 -0.00 0.03 0.00 -0.00 0.06 0.00 14 1 0.03 -0.37 -0.00 -0.00 0.02 -0.00 0.00 0.11 0.00 15 1 -0.13 0.04 -0.06 -0.01 0.03 -0.01 -0.01 0.08 0.01 16 1 -0.13 0.04 0.06 -0.01 0.03 0.01 -0.01 0.08 -0.01 17 8 -0.02 0.03 0.00 -0.01 -0.00 0.00 0.04 -0.01 0.00 18 6 -0.01 -0.03 -0.00 -0.01 -0.02 0.00 0.04 0.08 -0.00 19 1 -0.06 0.03 -0.02 -0.07 0.04 -0.02 0.23 -0.12 0.05 20 1 -0.06 0.03 0.02 -0.07 0.04 0.02 0.23 -0.12 -0.05 21 1 0.08 0.02 0.00 0.04 0.01 -0.00 -0.12 -0.02 -0.00 22 1 0.02 -0.08 -0.00 -0.00 -0.01 -0.00 0.02 0.09 0.00 34 35 36 A' A' A' Frequencies -- 1222.2471 1266.2877 1319.8851 Red. masses -- 2.1578 2.7258 1.6994 Frc consts -- 1.8992 2.5752 1.7443 IR Inten -- 1.1951 147.6000 2.7136 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.00 0.15 0.12 0.00 0.03 0.02 0.00 2 7 0.03 0.01 0.00 -0.08 -0.14 -0.00 -0.02 0.00 0.00 3 6 -0.05 -0.15 0.00 0.02 0.17 -0.00 -0.02 -0.07 0.00 4 6 -0.03 -0.21 -0.00 0.11 -0.11 0.00 0.18 0.08 -0.00 5 6 0.05 -0.01 -0.00 -0.05 -0.08 0.00 -0.05 -0.02 0.00 6 6 0.02 0.02 0.00 -0.02 0.07 -0.00 -0.06 0.04 -0.00 7 6 -0.04 -0.01 -0.00 0.07 -0.03 0.00 0.02 0.02 0.00 8 6 -0.01 0.12 0.00 -0.00 -0.04 -0.00 -0.04 -0.03 0.00 9 1 0.28 0.75 0.00 -0.01 -0.08 0.00 0.23 0.54 -0.00 10 1 -0.24 -0.03 0.00 -0.33 -0.07 -0.00 0.03 0.03 -0.00 11 1 -0.07 0.16 -0.00 0.03 0.01 0.00 0.07 -0.16 0.00 12 1 0.17 0.23 0.00 0.09 0.21 -0.00 -0.32 -0.57 0.00 13 6 0.00 0.09 0.00 -0.02 0.03 -0.00 -0.06 -0.02 -0.00 14 1 -0.01 0.04 -0.00 0.00 0.20 0.00 -0.03 0.10 0.00 15 1 -0.08 0.13 -0.02 0.02 0.03 0.02 0.20 -0.06 0.10 16 1 -0.08 0.13 0.02 0.02 0.03 -0.02 0.20 -0.06 -0.10 17 8 -0.01 -0.01 0.00 -0.06 0.05 0.00 -0.00 -0.01 0.00 18 6 -0.02 -0.02 0.00 -0.01 -0.06 -0.00 -0.00 -0.01 0.00 19 1 -0.06 0.02 -0.01 -0.19 0.15 -0.06 -0.03 0.01 -0.00 20 1 -0.06 0.02 0.01 -0.19 0.15 0.06 -0.03 0.01 0.00 21 1 0.02 0.00 -0.00 0.04 -0.01 -0.00 -0.01 -0.01 -0.00 22 1 0.09 0.08 -0.00 -0.46 -0.54 0.00 0.05 0.07 -0.00 37 38 39 A' A' A' Frequencies -- 1332.5856 1400.0072 1430.1733 Red. masses -- 4.2864 1.2313 1.2147 Frc consts -- 4.4847 1.4219 1.4638 IR Inten -- 190.9424 38.2310 4.4661 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.11 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 2 7 -0.16 -0.11 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 3 6 0.27 -0.11 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 4 6 -0.12 0.08 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 5 6 0.03 0.18 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 6 6 0.05 -0.14 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 7 6 -0.16 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 6 0.09 0.16 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 9 1 0.04 0.03 0.00 0.00 0.01 -0.00 -0.02 -0.03 0.00 10 1 0.10 -0.02 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 11 1 -0.11 0.10 -0.00 0.00 -0.00 0.00 -0.04 0.06 -0.00 12 1 -0.34 -0.56 0.00 -0.01 -0.01 -0.00 0.01 0.03 0.00 13 6 0.02 -0.03 0.00 0.00 0.00 -0.00 0.01 -0.13 0.00 14 1 0.01 -0.09 0.00 0.00 0.01 0.00 0.08 0.40 0.00 15 1 -0.05 -0.05 -0.05 -0.01 -0.01 -0.01 -0.06 0.54 0.33 16 1 -0.05 -0.05 0.05 -0.01 -0.01 0.01 -0.06 0.54 -0.33 17 8 -0.03 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.03 0.00 -0.13 -0.03 -0.00 -0.00 -0.00 -0.00 19 1 -0.15 0.13 -0.04 0.53 0.10 -0.31 0.00 0.00 -0.00 20 1 -0.15 0.13 0.04 0.53 0.10 0.31 0.00 0.00 0.00 21 1 -0.07 -0.04 -0.00 0.40 0.22 0.00 0.00 0.00 0.00 22 1 -0.27 -0.24 0.00 0.00 0.00 0.00 0.02 0.02 0.00 40 41 42 A' A" A" Frequencies -- 1462.6365 1471.6321 1483.4397 Red. masses -- 1.5432 1.0443 1.0427 Frc consts -- 1.9452 1.3326 1.3519 IR Inten -- 0.8074 6.6903 8.1305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.00 0.00 -0.00 2 7 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.03 0.07 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.07 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 5 6 0.07 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.04 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.09 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.01 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.20 0.27 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.46 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 0.27 -0.35 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.01 -0.17 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 13 6 0.05 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 14 1 0.09 0.35 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.71 15 1 -0.33 0.01 -0.16 -0.01 0.00 -0.00 0.43 -0.24 0.05 16 1 -0.33 0.01 0.16 0.01 -0.00 -0.00 -0.43 0.24 0.05 17 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.05 -0.00 0.00 -0.00 19 1 -0.01 -0.03 0.02 0.36 -0.34 0.05 0.01 -0.01 0.00 20 1 -0.01 -0.03 -0.02 -0.36 0.34 0.05 -0.01 0.01 0.00 21 1 0.02 0.01 -0.00 -0.00 -0.00 0.71 0.00 0.00 0.01 22 1 -0.03 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.00 43 44 45 A' A' A' Frequencies -- 1484.3065 1490.4273 1522.8493 Red. masses -- 1.4239 1.0913 1.9062 Frc consts -- 1.8483 1.4283 2.6046 IR Inten -- 60.0568 14.5798 246.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.00 -0.04 -0.02 -0.00 0.03 0.04 -0.00 2 7 -0.04 -0.03 0.00 0.01 0.01 0.00 -0.07 -0.05 0.00 3 6 0.04 -0.04 0.00 0.00 -0.00 -0.00 0.12 0.04 -0.00 4 6 0.02 0.08 0.00 -0.00 0.01 -0.00 -0.10 0.08 0.00 5 6 -0.05 -0.04 -0.00 -0.01 -0.01 -0.00 -0.03 -0.12 -0.00 6 6 0.02 -0.04 0.00 0.00 0.00 0.00 0.05 0.04 -0.00 7 6 0.08 0.04 -0.00 0.01 0.01 -0.00 -0.03 0.04 -0.00 8 6 -0.06 -0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.11 -0.00 9 1 -0.03 0.07 0.00 0.01 0.03 -0.00 0.18 0.36 -0.00 10 1 -0.24 0.02 -0.00 -0.01 0.01 -0.00 0.20 0.07 0.00 11 1 -0.15 0.21 0.00 -0.01 0.02 -0.00 0.02 0.11 0.00 12 1 0.05 0.17 -0.00 0.02 0.04 0.00 0.21 0.39 0.00 13 6 0.04 -0.03 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 14 1 0.09 0.43 -0.00 0.01 0.05 0.00 -0.06 -0.42 -0.00 15 1 -0.36 -0.18 -0.27 -0.05 -0.02 -0.03 0.26 0.07 0.16 16 1 -0.36 -0.18 0.27 -0.05 -0.02 0.03 0.26 0.07 -0.16 17 8 0.01 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.02 -0.00 18 6 -0.01 0.00 -0.00 0.05 -0.04 -0.00 -0.00 -0.00 0.00 19 1 -0.03 -0.07 0.06 0.02 0.50 -0.32 -0.03 -0.01 0.01 20 1 -0.03 -0.07 -0.06 0.02 0.50 0.32 -0.03 -0.01 -0.01 21 1 0.06 0.03 0.00 -0.46 -0.27 0.00 0.01 0.00 -0.00 22 1 0.22 0.24 -0.00 0.04 0.05 0.00 0.24 0.26 0.00 46 47 48 A' A' A' Frequencies -- 1569.3962 1627.1301 1642.5863 Red. masses -- 1.8996 3.5970 5.0691 Frc consts -- 2.7566 5.6109 8.0581 IR Inten -- 147.8052 20.6582 27.4486 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.00 -0.03 -0.06 -0.00 -0.02 0.05 -0.00 2 7 -0.06 -0.09 0.00 0.04 0.10 0.00 -0.00 -0.04 -0.00 3 6 -0.01 0.01 0.00 0.17 -0.12 -0.00 -0.04 0.22 -0.00 4 6 -0.06 -0.04 -0.00 -0.18 0.03 -0.00 -0.03 -0.19 0.00 5 6 0.07 0.02 0.00 0.09 0.02 -0.00 0.08 0.31 -0.00 6 6 -0.12 0.10 -0.00 -0.15 0.07 0.00 0.04 -0.25 0.00 7 6 0.10 -0.07 -0.00 0.27 0.02 -0.00 0.09 0.14 -0.00 8 6 0.01 0.08 -0.00 -0.16 -0.05 0.00 -0.12 -0.26 0.00 9 1 -0.17 -0.30 -0.00 -0.04 0.21 0.00 0.16 0.33 -0.00 10 1 -0.16 -0.11 0.00 -0.36 -0.04 0.00 -0.17 0.13 0.00 11 1 0.13 -0.29 0.00 -0.02 -0.15 -0.00 -0.26 0.19 -0.00 12 1 -0.04 -0.22 0.00 0.02 -0.13 -0.00 -0.24 -0.35 0.00 13 6 -0.00 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.02 -0.00 14 1 -0.01 -0.09 0.00 -0.00 -0.13 -0.00 -0.01 -0.06 0.00 15 1 0.05 0.06 0.05 0.02 0.06 0.04 0.05 0.06 0.05 16 1 0.05 0.06 -0.05 0.02 0.06 -0.04 0.05 0.06 -0.05 17 8 0.01 -0.04 0.00 -0.01 0.02 -0.00 0.02 -0.03 0.00 18 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.00 0.00 19 1 -0.04 0.02 -0.00 0.03 -0.02 0.00 -0.02 0.02 -0.00 20 1 -0.04 0.02 0.00 0.03 -0.02 -0.00 -0.02 0.02 0.00 21 1 -0.03 -0.02 -0.00 0.02 0.02 -0.00 -0.01 -0.01 0.00 22 1 0.54 0.54 0.00 -0.52 -0.50 0.00 0.27 0.24 -0.00 49 50 51 A' A' A' Frequencies -- 1764.9630 3041.1777 3052.0068 Red. masses -- 6.8553 1.0353 1.0397 Frc consts -- 12.5819 5.6418 5.7060 IR Inten -- 286.5525 10.3916 27.2463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.48 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 7 0.07 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.02 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.02 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.02 0.04 0.00 -0.00 0.00 0.00 -0.03 0.02 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.03 0.04 0.00 14 1 -0.01 -0.06 0.00 -0.00 0.00 0.00 0.77 -0.10 -0.00 15 1 0.06 0.00 0.03 -0.00 -0.00 0.00 -0.18 -0.19 0.36 16 1 0.06 0.00 -0.03 -0.00 -0.00 -0.00 -0.18 -0.19 -0.36 17 8 0.20 -0.30 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.03 -0.03 0.00 0.05 -0.01 -0.00 -0.00 -0.00 0.00 19 1 -0.07 -0.03 0.05 -0.14 -0.27 -0.43 0.00 0.00 0.00 20 1 -0.07 -0.03 -0.05 -0.14 -0.27 0.43 0.00 0.00 -0.00 21 1 0.19 0.07 0.00 -0.28 0.61 -0.00 -0.00 0.00 -0.00 22 1 -0.43 -0.51 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 52 53 54 A' A" A' Frequencies -- 3111.0811 3113.8926 3115.9987 Red. masses -- 1.1029 1.1007 1.0979 Frc consts -- 6.2897 6.2883 6.2808 IR Inten -- 17.0995 3.7544 11.1084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 12 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.06 0.03 0.00 13 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.03 0.00 14 1 -0.05 0.01 -0.00 -0.00 0.00 0.00 0.60 -0.09 0.00 15 1 -0.02 -0.02 0.03 0.00 -0.00 0.00 0.20 0.24 -0.45 16 1 -0.02 -0.02 -0.03 -0.00 0.00 0.00 0.20 0.24 0.45 17 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.09 -0.00 -0.00 0.00 -0.09 0.00 -0.01 -0.00 19 1 0.14 0.23 0.39 0.21 0.37 0.56 0.01 0.02 0.03 20 1 0.14 0.23 -0.39 -0.21 -0.37 0.56 0.01 0.02 -0.03 21 1 -0.32 0.66 -0.00 0.00 -0.00 -0.02 -0.02 0.05 -0.00 22 1 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 55 56 57 A" A' A' Frequencies -- 3126.0681 3138.4289 3162.2419 Red. masses -- 1.1001 1.0881 1.0871 Frc consts -- 6.3343 6.3148 6.4047 IR Inten -- 7.0168 16.8975 4.4373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 0.03 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 -0.00 7 6 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.01 0.00 8 6 0.00 -0.00 0.00 -0.08 0.04 0.00 0.01 -0.00 -0.00 9 1 -0.00 0.00 -0.00 0.88 -0.42 0.00 -0.09 0.04 0.00 10 1 -0.00 0.00 -0.00 -0.02 0.21 -0.00 -0.01 0.16 -0.00 11 1 0.00 0.00 -0.00 -0.04 -0.02 0.00 -0.38 -0.25 0.00 12 1 0.00 -0.00 -0.00 0.04 -0.02 -0.00 0.77 -0.37 -0.00 13 6 -0.00 -0.00 -0.09 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 14 1 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.07 -0.01 0.00 15 1 -0.29 -0.32 0.55 0.00 0.00 -0.00 0.01 0.01 -0.02 16 1 0.29 0.32 0.55 0.00 0.00 0.00 0.01 0.01 0.02 17 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 1 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 58 59 60 A' A' A' Frequencies -- 3175.5503 3190.3299 3620.4598 Red. masses -- 1.0906 1.0971 1.0753 Frc consts -- 6.4796 6.5791 8.3047 IR Inten -- 16.1432 15.0976 14.8940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.05 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.03 -0.02 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 6 6 0.03 0.03 0.00 -0.06 -0.04 -0.00 0.00 0.00 0.00 7 6 0.00 -0.06 -0.00 0.01 -0.06 0.00 -0.00 -0.00 0.00 8 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 9 1 -0.14 0.07 -0.00 -0.10 0.05 0.00 0.00 -0.00 0.00 10 1 -0.07 0.74 -0.00 -0.06 0.61 0.00 -0.00 0.00 -0.00 11 1 -0.41 -0.28 -0.00 0.61 0.40 0.00 -0.00 -0.00 0.00 12 1 -0.38 0.18 -0.00 0.23 -0.12 0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 -0.03 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 17 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 22 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.72 -0.69 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 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 149.08406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 789.207582 2457.527636 3224.687387 X 0.761039 -0.648706 0.000000 Y 0.648706 0.761039 0.000000 Z 0.000000 -0.000000 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) 0.10975 0.03524 0.02686 Rotational constants (GHZ): 2.28678 0.73437 0.55966 1 imaginary frequencies ignored. Zero-point vibrational energy 477834.8 (Joules/Mol) 114.20527 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.83 121.68 241.35 261.99 281.31 (Kelvin) 384.22 396.29 478.48 645.15 664.42 755.90 774.71 813.36 852.49 892.82 962.45 1035.23 1077.68 1091.83 1229.08 1242.16 1353.57 1376.19 1403.46 1463.66 1469.37 1509.81 1531.23 1573.05 1659.32 1712.99 1727.50 1758.54 1821.91 1899.02 1917.29 2014.30 2057.70 2104.41 2117.35 2134.34 2135.59 2144.39 2191.04 2258.01 2341.08 2363.32 2539.39 4375.58 4391.16 4476.15 4480.20 4483.23 4497.71 4515.50 4549.76 4568.91 4590.17 5209.03 Zero-point correction= 0.181998 (Hartree/Particle) Thermal correction to Energy= 0.191970 Thermal correction to Enthalpy= 0.192914 Thermal correction to Gibbs Free Energy= 0.145378 Sum of electronic and zero-point Energies= -479.533980 Sum of electronic and thermal Energies= -479.524009 Sum of electronic and thermal Enthalpies= -479.523064 Sum of electronic and thermal Free Energies= -479.570600 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.463 38.075 100.047 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.215 Vibrational 118.685 32.113 28.923 Vibration 1 0.593 1.986 7.094 Vibration 2 0.601 1.960 3.782 Vibration 3 0.624 1.882 2.461 Vibration 4 0.630 1.864 2.307 Vibration 5 0.636 1.846 2.175 Vibration 6 0.672 1.734 1.615 Vibration 7 0.677 1.719 1.562 Vibration 8 0.715 1.610 1.248 Vibration 9 0.807 1.364 0.801 Vibration 10 0.820 1.335 0.761 Vibration 11 0.880 1.194 0.598 Vibration 12 0.893 1.165 0.569 Vibration 13 0.921 1.106 0.513 Vibration 14 0.950 1.048 0.463 Vibration 15 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.135122D-66 -66.869273 -153.972191 Total V=0 0.697870D+17 16.843775 38.784224 Vib (Bot) 0.210956D-80 -80.675808 -185.762913 Vib (Bot) 1 0.130588D+02 1.115902 2.569460 Vib (Bot) 2 0.243338D+01 0.386211 0.889283 Vib (Bot) 3 0.120222D+01 0.079985 0.184173 Vib (Bot) 4 0.110222D+01 0.042267 0.097323 Vib (Bot) 5 0.102154D+01 0.009253 0.021306 Vib (Bot) 6 0.724789D+00 -0.139788 -0.321875 Vib (Bot) 7 0.699704D+00 -0.155086 -0.357098 Vib (Bot) 8 0.560960D+00 -0.251068 -0.578107 Vib (Bot) 9 0.382935D+00 -0.416875 -0.959889 Vib (Bot) 10 0.367768D+00 -0.434426 -1.000303 Vib (Bot) 11 0.305719D+00 -0.514678 -1.185090 Vib (Bot) 12 0.294670D+00 -0.530664 -1.221899 Vib (Bot) 13 0.273505D+00 -0.563035 -1.296436 Vib (Bot) 14 0.253949D+00 -0.595253 -1.370621 Vib (Bot) 15 0.235533D+00 -0.627949 -1.445905 Vib (V=0) 0.108953D+04 3.037240 6.993503 Vib (V=0) 1 0.135683D+02 1.132527 2.607739 Vib (V=0) 2 0.298422D+01 0.474831 1.093339 Vib (V=0) 3 0.180205D+01 0.255768 0.588927 Vib (V=0) 4 0.171032D+01 0.233078 0.536682 Vib (V=0) 5 0.163734D+01 0.214138 0.493071 Vib (V=0) 6 0.138052D+01 0.140043 0.322462 Vib (V=0) 7 0.135999D+01 0.133536 0.307479 Vib (V=0) 8 0.125145D+01 0.097413 0.224302 Vib (V=0) 9 0.112979D+01 0.052999 0.122035 Vib (V=0) 10 0.112069D+01 0.049485 0.113943 Vib (V=0) 11 0.108606D+01 0.035853 0.082555 Vib (V=0) 12 0.108037D+01 0.033573 0.077304 Vib (V=0) 13 0.106992D+01 0.029350 0.067581 Vib (V=0) 14 0.106079D+01 0.025631 0.059018 Vib (V=0) 15 0.105270D+01 0.022304 0.051357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.715485D+08 7.854601 18.085887 Rotational 0.895229D+06 5.951934 13.704835 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010398 -0.000000000 -0.000021511 2 7 -0.000003649 0.000000000 0.000004550 3 6 -0.000016347 0.000000000 0.000008210 4 6 0.000021334 -0.000000000 0.000005902 5 6 -0.000002733 0.000000000 -0.000015718 6 6 -0.000014872 0.000000000 0.000008793 7 6 0.000014361 -0.000000000 0.000005759 8 6 -0.000002451 0.000000000 -0.000017344 9 1 -0.000001284 0.000000000 -0.000000355 10 1 -0.000001928 0.000000000 -0.000000649 11 1 -0.000000830 0.000000000 0.000000110 12 1 -0.000000112 -0.000000000 0.000001213 13 6 0.000007209 0.000000000 0.000006171 14 1 0.000003050 -0.000000000 0.000001587 15 1 0.000000175 0.000008116 0.000002050 16 1 0.000000175 -0.000008116 0.000002050 17 8 -0.000010326 0.000000000 -0.000001628 18 6 -0.000045348 0.000000000 0.000106101 19 1 0.000018287 -0.000035194 -0.000052393 20 1 0.000018287 0.000035194 -0.000052393 21 1 0.000007551 -0.000000000 0.000008984 22 1 -0.000000944 0.000000000 0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106101 RMS 0.000019454 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053182 RMS 0.000011475 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00012 0.00040 0.00267 0.00962 0.01161 Eigenvalues --- 0.01581 0.01674 0.01908 0.02177 0.02360 Eigenvalues --- 0.02546 0.02650 0.02885 0.03962 0.05268 Eigenvalues --- 0.05619 0.05697 0.05799 0.10984 0.11995 Eigenvalues --- 0.12063 0.12195 0.12470 0.12874 0.12942 Eigenvalues --- 0.13840 0.14331 0.14609 0.14906 0.15921 Eigenvalues --- 0.18348 0.19368 0.19533 0.20990 0.22369 Eigenvalues --- 0.23026 0.26223 0.30507 0.31033 0.32794 Eigenvalues --- 0.33468 0.33736 0.33748 0.34034 0.34499 Eigenvalues --- 0.34769 0.35076 0.35645 0.35695 0.35829 Eigenvalues --- 0.40190 0.40674 0.43341 0.46062 0.46573 Eigenvalues --- 0.47229 0.50395 0.80904 0.929771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D8 D6 D5 D10 1 0.35530 0.35530 0.34166 0.34166 0.34165 D7 D1 D3 D14 D13 1 0.32801 -0.24518 -0.23059 -0.22398 -0.18574 Angle between quadratic step and forces= 36.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012249 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.28D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60518 0.00001 0.00000 0.00002 0.00002 2.60520 R2 2.29268 -0.00001 0.00000 -0.00001 -0.00001 2.29267 R3 2.87896 -0.00000 0.00000 -0.00002 -0.00002 2.87894 R4 2.69690 0.00001 0.00000 0.00001 0.00001 2.69690 R5 1.90370 0.00000 0.00000 0.00000 0.00000 1.90370 R6 2.66635 0.00003 0.00000 0.00006 0.00006 2.66641 R7 2.65458 -0.00001 0.00000 -0.00004 -0.00004 2.65455 R8 2.64882 -0.00001 0.00000 -0.00004 -0.00004 2.64878 R9 2.85380 -0.00000 0.00000 -0.00001 -0.00001 2.85379 R10 2.61979 0.00001 0.00000 0.00003 0.00003 2.61982 R11 2.04822 0.00000 0.00000 0.00000 0.00000 2.04823 R12 2.62201 -0.00001 0.00000 -0.00004 -0.00004 2.62197 R13 2.04643 -0.00000 0.00000 -0.00000 -0.00000 2.04643 R14 2.61299 0.00001 0.00000 0.00003 0.00003 2.61303 R15 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R16 2.05209 0.00000 0.00000 0.00000 0.00000 2.05209 R17 2.06157 0.00000 0.00000 0.00000 0.00000 2.06157 R18 2.05675 -0.00001 0.00000 -0.00001 -0.00001 2.05674 R19 2.05675 -0.00001 0.00000 -0.00001 -0.00001 2.05674 R20 2.06145 0.00000 0.00000 0.00003 0.00003 2.06147 R21 2.06145 0.00000 0.00000 0.00003 0.00003 2.06147 R22 2.06196 0.00000 0.00000 -0.00004 -0.00004 2.06191 A1 2.20281 0.00001 0.00000 0.00002 0.00002 2.20283 A2 1.97976 -0.00001 0.00000 -0.00004 -0.00004 1.97972 A3 2.10062 -0.00000 0.00000 0.00001 0.00001 2.10063 A4 2.39150 0.00003 0.00000 0.00004 0.00004 2.39154 A5 1.95913 -0.00001 0.00000 -0.00002 -0.00002 1.95912 A6 1.93255 -0.00001 0.00000 -0.00003 -0.00003 1.93252 A7 2.24401 0.00003 0.00000 0.00003 0.00003 2.24404 A8 1.96106 -0.00003 0.00000 -0.00002 -0.00002 1.96104 A9 2.07811 -0.00001 0.00000 -0.00001 -0.00001 2.07810 A10 2.03790 -0.00000 0.00000 -0.00000 -0.00000 2.03790 A11 2.20844 0.00002 0.00000 0.00000 0.00000 2.20844 A12 2.03684 -0.00002 0.00000 0.00000 0.00000 2.03685 A13 2.16192 0.00000 0.00000 0.00001 0.00001 2.16192 A14 2.04797 -0.00000 0.00000 0.00001 0.00001 2.04797 A15 2.07330 -0.00000 0.00000 -0.00001 -0.00001 2.07329 A16 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A17 2.09980 -0.00000 0.00000 -0.00001 -0.00001 2.09979 A18 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A19 2.07729 0.00000 0.00000 0.00000 0.00000 2.07730 A20 2.11387 0.00000 0.00000 0.00001 0.00001 2.11388 A21 2.09202 -0.00000 0.00000 -0.00002 -0.00002 2.09200 A22 2.13887 0.00000 0.00000 0.00001 0.00001 2.13888 A23 2.07099 -0.00000 0.00000 0.00001 0.00001 2.07100 A24 2.07333 -0.00000 0.00000 -0.00001 -0.00001 2.07331 A25 1.90344 0.00000 0.00000 0.00003 0.00003 1.90347 A26 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A27 1.95799 0.00000 0.00000 -0.00000 -0.00000 1.95799 A28 1.89416 0.00000 0.00000 0.00002 0.00002 1.89418 A29 1.89416 0.00000 0.00000 0.00002 0.00002 1.89418 A30 1.85390 -0.00000 0.00000 -0.00007 -0.00007 1.85383 A31 1.88924 0.00000 0.00000 -0.00009 -0.00009 1.88914 A32 1.88924 0.00000 0.00000 -0.00009 -0.00009 1.88914 A33 2.00305 0.00000 0.00000 0.00018 0.00018 2.00324 A34 1.87599 -0.00005 0.00000 -0.00084 -0.00084 1.87516 A35 1.90120 0.00002 0.00000 0.00038 0.00038 1.90158 A36 1.90120 0.00002 0.00000 0.00038 0.00038 1.90158 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 2.12739 0.00003 0.00000 0.00054 0.00054 2.12793 D6 -2.12739 -0.00003 0.00000 -0.00054 -0.00054 -2.12793 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.01421 0.00003 0.00000 0.00054 0.00054 -1.01366 D9 1.01421 -0.00003 0.00000 -0.00054 -0.00054 1.01366 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04263 0.00000 0.00000 0.00004 0.00004 -1.04259 D29 1.04263 -0.00000 0.00000 -0.00004 -0.00004 1.04259 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 2.09896 0.00000 0.00000 0.00004 0.00004 2.09901 D32 -2.09896 -0.00000 0.00000 -0.00004 -0.00004 -2.09901 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-6.957797D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3786 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2132 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5235 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4271 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0074 -DE/DX = 0.0 ! ! R6 R(3,4) 1.411 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4047 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4017 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5102 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3863 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0839 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3875 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0829 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3827 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0859 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0909 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0884 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0884 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0909 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0909 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0911 -DE/DX = 0.0 ! ! A1 A(2,1,17) 126.2115 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.4317 -DE/DX = 0.0 ! ! A3 A(17,1,18) 120.3567 -DE/DX = 0.0 ! ! A4 A(1,2,3) 137.0229 -DE/DX = 0.0 ! ! A5 A(1,2,22) 112.2501 -DE/DX = 0.0 ! ! A6 A(3,2,22) 110.727 -DE/DX = 0.0 ! ! A7 A(2,3,4) 128.5725 -DE/DX = 0.0 ! ! A8 A(2,3,8) 112.3603 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.0672 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.7634 -DE/DX = 0.0 ! ! A11 A(3,4,13) 126.5341 -DE/DX = 0.0 ! ! A12 A(5,4,13) 116.7026 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.8687 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.3399 -DE/DX = 0.0 ! ! A15 A(6,5,12) 118.7914 -DE/DX = 0.0 ! ! A16 A(5,6,7) 118.7323 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.3097 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.958 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.0202 -DE/DX = 0.0 ! ! A20 A(6,7,10) 121.1159 -DE/DX = 0.0 ! ! A21 A(8,7,10) 119.8639 -DE/DX = 0.0 ! ! A22 A(3,8,7) 122.5482 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.6589 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.7928 -DE/DX = 0.0 ! ! A25 A(4,13,14) 109.0592 -DE/DX = 0.0 ! ! A26 A(4,13,15) 112.1847 -DE/DX = 0.0 ! ! A27 A(4,13,16) 112.1847 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.5276 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.5276 -DE/DX = 0.0 ! ! A30 A(15,13,16) 106.2204 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.2452 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.2452 -DE/DX = 0.0 ! ! A33 A(1,18,21) 114.7666 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4864 -DE/DX = -0.0001 ! ! A35 A(19,18,21) 108.931 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.931 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,22) 180.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,22) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,18,19) 121.8903 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -121.8903 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) 0.0 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -58.1097 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 58.1097 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D13 D(22,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(22,2,3,8) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 180.0 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -59.7383 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 59.7383 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) 0.0 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 120.2617 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -120.2617 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.123184D+01 0.313104D+01 0.104440D+02 x -0.988415D+00 -0.251230D+01 -0.838013D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.735171D+00 0.186862D+01 0.623304D+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 0.121697D+03 0.180336D+02 0.200651D+02 aniso 0.829176D+02 0.122871D+02 0.136713D+02 xx 0.132993D+03 0.197076D+02 0.219276D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.714884D+02 0.105935D+02 0.117868D+02 zx 0.145082D+02 0.214990D+01 0.239209D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.160608D+03 0.237997D+02 0.264807D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00032738 0.00000000 -0.00019273 7 2.09043081 0.00000000 1.55494407 6 4.77090451 -0.00000000 1.25778313 6 6.19356691 -0.00000000 -0.99731140 6 8.83026685 -0.00000000 -0.74421193 6 10.07572431 -0.00000000 1.56059668 6 8.65220502 -0.00000000 3.76253367 6 6.04514419 -0.00000000 3.58654521 1 4.93788888 -0.00000000 5.31427562 1 9.54950889 -0.00000000 5.60211429 1 12.12100365 -0.00000001 1.62930694 1 9.94049639 -0.00000000 -2.46543665 6 5.16065757 -0.00000000 -3.65762663 1 6.73344404 -0.00000000 -4.99044159 1 3.98486981 -1.64497128 -4.03420784 1 3.98486981 1.64497128 -4.03420784 8 0.01791326 0.00000000 -2.29280468 6 -2.49500467 0.00000000 1.43568720 1 -3.57026468 1.66229684 0.86110778 1 -3.57026468 -1.66229683 0.86110778 1 -2.30989103 0.00000000 3.48931880 1 1.61697051 0.00000000 3.39882434 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.123184D+01 0.313104D+01 0.104440D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.123184D+01 0.313104D+01 0.104440D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.121697D+03 0.180336D+02 0.200651D+02 aniso 0.829176D+02 0.122871D+02 0.136713D+02 xx 0.164667D+03 0.244012D+02 0.271500D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.714884D+02 0.105935D+02 0.117868D+02 zx 0.905063D+01 0.134117D+01 0.149225D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.128934D+03 0.191060D+02 0.212583D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H11N1O1\ANZOVINO\22-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C9H11ON 2-methylacetanilide\\0,1\C,0.0001852262,0.0000 00001,0.0000781386\N,-0.0000457049,0.0000000008,1.3786820353\C,0.97266 5568,0.0000000002,2.4229753358\C,2.3794879567,-0.0000000006,2.31485027 75\C,3.104731716,-0.0000000012,3.5143378566\C,2.5194343446,-0.00000000 1,4.7710592657\C,1.134912275,-0.0000000002,4.8620325104\C,0.3862873183 ,0.0000000003,3.6994826898\H,-0.6970033817,0.0000000009,3.7749812317\H ,0.6372004996,-0.0000000001,5.824000064\H,3.1361907569,-0.0000000015,5 .6611939732\H,4.1861993759,-0.0000000018,3.4421567821\C,3.1828610675,- 0.0000000009,1.0361032355\H,4.2454908638,-0.0000000015,1.2829918007\H, 2.97142706,-0.8704813163,0.4179281721\H,2.971427061,0.8704813149,0.417 9281723\O,0.979192613,0.0000000006,-0.7164974136\C,-1.3975607047,0.000 0000019,-0.6059779638\H,-1.4931755372,0.8796496034,-1.2439994074\H,-1. 4931755382,-0.8796495993,-1.2439994077\H,-2.2110802794,0.0000000022,0. 1211910083\H,-0.9324918245,0.0000000013,1.7599747683\\Version=ES64L-G1 6RevC.01\State=1-A'\HF=-479.7159781\RMSD=1.641e-09\RMSF=1.945e-05\Zero Point=0.1819977\Thermal=0.1919695\ETot=-479.5240086\HTot=-479.5230644\ GTot=-479.5705999\Dipole=-0.9884154,0.,0.735171\DipoleDeriv=1.1033872, 0.,-0.4309091,0.,0.2022301,0.,0.4431895,0.,2.3700718,-0.5497859,0.,-0. 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MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 1 hours 1 minutes 48.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 53.4 seconds. File lengths (MBytes): RWF= 228 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri May 22 13:08:20 2026.