Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127289/Gau-93909.inp" -scrdir="/scratch/webmo-1704971/127289/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 93910. 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 4-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- C7H13ON ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 2 B5 3 A4 4 D3 0 H 6 B6 2 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 5 B8 4 A7 3 D6 0 C 4 B9 5 A8 6 D7 0 H 10 B10 4 A9 5 D8 0 H 10 B11 4 A10 5 D9 0 H 10 B12 4 A11 5 D10 0 O 4 B13 5 A12 6 D11 0 H 14 B14 4 A13 5 D12 0 C 3 B15 4 A14 5 D13 0 H 16 B16 3 A15 4 D14 0 H 16 B17 3 A16 4 D15 0 H 16 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.49155 B2 1.41015 B3 1.47501 B4 1.55961 B5 1.33747 B6 1.08005 B7 1.09686 B8 1.09317 B9 1.52306 B10 1.09243 B11 1.09166 B12 1.09136 B13 1.42094 B14 0.96539 B15 1.4 B16 1.09 B17 1.09 B18 1.09 B19 1.09544 B20 1.09411 B21 1.08968 A1 118.8628 A2 108.69719 A3 102.66125 A4 111.81619 A5 125.04932 A6 109.11794 A7 111.26443 A8 112.37007 A9 110.26566 A10 110.17687 A11 110.04506 A12 113.46383 A13 107.17074 A14 114.67694 A15 109.47122 A16 109.47122 A17 109.47122 A18 111.25694 A19 110.85487 A20 110.70658 D1 169.4611 D2 19.07608 D3 -13.45143 D4 -173.56069 D5 101.85537 D6 -140.75717 D7 103.08693 D8 -174.53392 D9 -53.75381 D10 66.21646 D11 -136.87236 D12 71.13225 D13 150.67785 D14 -156.17097 D15 -36.17097 D16 83.82903 D17 -61.44037 D18 57.73811 D19 178.34231 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 estimate D2E/DX2 ! ! R2 R(1,20) 1.0954 estimate D2E/DX2 ! ! R3 R(1,21) 1.0941 estimate D2E/DX2 ! ! R4 R(1,22) 1.0897 estimate D2E/DX2 ! ! R5 R(2,3) 1.4102 estimate D2E/DX2 ! ! R6 R(2,6) 1.3375 estimate D2E/DX2 ! ! R7 R(3,4) 1.475 estimate D2E/DX2 ! ! R8 R(3,16) 1.4 estimate D2E/DX2 ! ! R9 R(4,5) 1.5596 estimate D2E/DX2 ! ! R10 R(4,10) 1.5231 estimate D2E/DX2 ! ! R11 R(4,14) 1.4209 estimate D2E/DX2 ! ! R12 R(5,6) 1.5046 estimate D2E/DX2 ! ! R13 R(5,8) 1.0969 estimate D2E/DX2 ! ! R14 R(5,9) 1.0932 estimate D2E/DX2 ! ! R15 R(6,7) 1.0801 estimate D2E/DX2 ! ! R16 R(10,11) 1.0924 estimate D2E/DX2 ! ! R17 R(10,12) 1.0917 estimate D2E/DX2 ! ! R18 R(10,13) 1.0914 estimate D2E/DX2 ! ! R19 R(14,15) 0.9654 estimate D2E/DX2 ! ! R20 R(16,17) 1.09 estimate D2E/DX2 ! ! R21 R(16,18) 1.09 estimate D2E/DX2 ! ! R22 R(16,19) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,20) 111.2569 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.8549 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.7066 estimate D2E/DX2 ! ! A4 A(20,1,21) 107.1891 estimate D2E/DX2 ! ! A5 A(20,1,22) 108.0924 estimate D2E/DX2 ! ! A6 A(21,1,22) 108.6111 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.8628 estimate D2E/DX2 ! ! A8 A(1,2,6) 129.2433 estimate D2E/DX2 ! ! A9 A(3,2,6) 111.8162 estimate D2E/DX2 ! ! A10 A(2,3,4) 108.6972 estimate D2E/DX2 ! ! A11 A(2,3,16) 115.9533 estimate D2E/DX2 ! ! A12 A(4,3,16) 114.6769 estimate D2E/DX2 ! ! A13 A(3,4,5) 102.6613 estimate D2E/DX2 ! ! A14 A(3,4,10) 112.1989 estimate D2E/DX2 ! ! A15 A(3,4,14) 110.4608 estimate D2E/DX2 ! ! A16 A(5,4,10) 112.3701 estimate D2E/DX2 ! ! A17 A(5,4,14) 113.4638 estimate D2E/DX2 ! ! A18 A(10,4,14) 105.8502 estimate D2E/DX2 ! ! A19 A(4,5,6) 103.4002 estimate D2E/DX2 ! ! A20 A(4,5,8) 109.1179 estimate D2E/DX2 ! ! A21 A(4,5,9) 111.2644 estimate D2E/DX2 ! ! A22 A(6,5,8) 112.1402 estimate D2E/DX2 ! ! A23 A(6,5,9) 114.2685 estimate D2E/DX2 ! ! A24 A(8,5,9) 106.6343 estimate D2E/DX2 ! ! A25 A(2,6,5) 109.6443 estimate D2E/DX2 ! ! A26 A(2,6,7) 125.0493 estimate D2E/DX2 ! ! A27 A(5,6,7) 125.0599 estimate D2E/DX2 ! ! A28 A(4,10,11) 110.2657 estimate D2E/DX2 ! ! A29 A(4,10,12) 110.1769 estimate D2E/DX2 ! ! A30 A(4,10,13) 110.0451 estimate D2E/DX2 ! ! A31 A(11,10,12) 109.3376 estimate D2E/DX2 ! ! A32 A(11,10,13) 108.1725 estimate D2E/DX2 ! ! A33 A(12,10,13) 108.8 estimate D2E/DX2 ! ! A34 A(4,14,15) 107.1707 estimate D2E/DX2 ! ! A35 A(3,16,17) 109.4712 estimate D2E/DX2 ! ! A36 A(3,16,18) 109.4712 estimate D2E/DX2 ! ! A37 A(3,16,19) 109.4712 estimate D2E/DX2 ! ! A38 A(17,16,18) 109.4712 estimate D2E/DX2 ! ! A39 A(17,16,19) 109.4712 estimate D2E/DX2 ! ! A40 A(18,16,19) 109.4712 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -61.4404 estimate D2E/DX2 ! ! D2 D(20,1,2,6) 122.0516 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 57.7381 estimate D2E/DX2 ! ! D4 D(21,1,2,6) -118.7699 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 178.3423 estimate D2E/DX2 ! ! D6 D(22,1,2,6) 1.8343 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 169.4611 estimate D2E/DX2 ! ! D8 D(1,2,3,16) 38.5476 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -13.4514 estimate D2E/DX2 ! ! D10 D(6,2,3,16) -144.3649 estimate D2E/DX2 ! ! D11 D(1,2,6,5) 177.6723 estimate D2E/DX2 ! ! D12 D(1,2,6,7) 3.1454 estimate D2E/DX2 ! ! D13 D(3,2,6,5) 0.9662 estimate D2E/DX2 ! ! D14 D(3,2,6,7) -173.5607 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 19.0761 estimate D2E/DX2 ! ! D16 D(2,3,4,10) -101.786 estimate D2E/DX2 ! ! D17 D(2,3,4,14) 140.3675 estimate D2E/DX2 ! ! D18 D(16,3,4,5) 150.6779 estimate D2E/DX2 ! ! D19 D(16,3,4,10) 29.8158 estimate D2E/DX2 ! ! D20 D(16,3,4,14) -88.0307 estimate D2E/DX2 ! ! D21 D(2,3,16,17) -28.1476 estimate D2E/DX2 ! ! D22 D(2,3,16,18) 91.8524 estimate D2E/DX2 ! ! D23 D(2,3,16,19) -148.1476 estimate D2E/DX2 ! ! D24 D(4,3,16,17) -156.171 estimate D2E/DX2 ! ! D25 D(4,3,16,18) -36.171 estimate D2E/DX2 ! ! D26 D(4,3,16,19) 83.829 estimate D2E/DX2 ! ! D27 D(3,4,5,6) -17.6574 estimate D2E/DX2 ! ! D28 D(3,4,5,8) 101.8554 estimate D2E/DX2 ! ! D29 D(3,4,5,9) -140.7572 estimate D2E/DX2 ! ! D30 D(10,4,5,6) 103.0869 estimate D2E/DX2 ! ! D31 D(10,4,5,8) -137.4003 estimate D2E/DX2 ! ! D32 D(10,4,5,9) -20.0128 estimate D2E/DX2 ! ! D33 D(14,4,5,6) -136.8724 estimate D2E/DX2 ! ! D34 D(14,4,5,8) -17.3596 estimate D2E/DX2 ! ! D35 D(14,4,5,9) 100.0279 estimate D2E/DX2 ! ! D36 D(3,4,10,11) -59.4501 estimate D2E/DX2 ! ! D37 D(3,4,10,12) 61.33 estimate D2E/DX2 ! ! D38 D(3,4,10,13) -178.6997 estimate D2E/DX2 ! ! D39 D(5,4,10,11) -174.5339 estimate D2E/DX2 ! ! D40 D(5,4,10,12) -53.7538 estimate D2E/DX2 ! ! D41 D(5,4,10,13) 66.2165 estimate D2E/DX2 ! ! D42 D(14,4,10,11) 61.1027 estimate D2E/DX2 ! ! D43 D(14,4,10,12) -178.1172 estimate D2E/DX2 ! ! D44 D(14,4,10,13) -58.1469 estimate D2E/DX2 ! ! D45 D(3,4,14,15) -43.5121 estimate D2E/DX2 ! ! D46 D(5,4,14,15) 71.1322 estimate D2E/DX2 ! ! D47 D(10,4,14,15) -165.1894 estimate D2E/DX2 ! ! D48 D(4,5,6,2) 10.9032 estimate D2E/DX2 ! ! D49 D(4,5,6,7) -174.5706 estimate D2E/DX2 ! ! D50 D(8,5,6,2) -106.5107 estimate D2E/DX2 ! ! D51 D(8,5,6,7) 68.0155 estimate D2E/DX2 ! ! D52 D(9,5,6,2) 131.9925 estimate D2E/DX2 ! ! D53 D(9,5,6,7) -53.4813 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= 125 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.491549 3 7 0 1.234981 0.000000 2.172249 4 6 0 0.986028 0.255546 3.603461 5 6 0 -0.527371 -0.089841 3.754188 6 6 0 -1.033901 -0.063091 2.337650 7 1 0 -2.067895 -0.174794 2.046285 8 1 0 -0.625598 -1.082823 4.209642 9 1 0 -1.029575 0.612864 4.424284 10 6 0 1.293544 1.695506 3.992900 11 1 0 2.340023 1.928862 3.783559 12 1 0 0.651930 2.381306 3.436372 13 1 0 1.119712 1.839515 5.060662 14 8 0 1.833744 -0.553369 4.407264 15 1 0 1.832333 -1.438478 4.021834 16 6 0 2.246799 0.784447 1.605798 17 1 0 2.091395 0.855997 0.529308 18 1 0 2.221090 1.782274 2.043724 19 1 0 3.215683 0.325817 1.803338 20 1 0 0.488070 0.896686 -0.397153 21 1 0 0.545761 -0.864581 -0.389504 22 1 0 -1.018865 -0.029486 -0.385292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491549 0.000000 3 N 2.498769 1.410152 0.000000 4 C 3.744661 2.344723 1.475008 0.000000 5 C 3.792113 2.325022 2.369913 1.559611 0.000000 6 C 2.556861 1.337467 2.275777 2.404978 1.504616 7 H 2.914451 2.148133 3.309895 3.454915 2.301601 8 H 4.391465 2.991974 2.963988 2.180831 1.096858 9 H 4.583657 3.168052 3.251995 2.205466 1.093174 10 C 4.526726 3.287059 2.488562 1.523061 2.561286 11 H 4.848870 3.801253 2.745532 2.160029 3.506848 12 H 4.231345 3.142923 2.758364 2.158332 2.756507 13 H 5.499806 4.168469 3.426372 2.156446 2.853449 14 O 4.805498 3.488586 2.379081 1.420939 2.493237 15 H 4.647775 3.439331 2.418059 1.939326 2.731054 16 C 2.870896 2.382543 1.400000 2.420731 3.616073 17 H 2.320955 2.456130 2.040939 3.321566 4.260564 18 H 3.505218 2.900800 2.040939 2.507800 3.739592 19 H 3.701189 3.247150 2.040939 2.866486 4.241349 20 H 1.095440 2.146964 2.822011 4.082148 4.386113 21 H 1.094107 2.140962 2.790180 4.170407 4.349945 22 H 1.089681 2.135764 3.409062 4.473364 4.168993 6 7 8 9 10 6 C 0.000000 7 H 1.080053 0.000000 8 H 2.170465 2.754061 0.000000 9 H 2.193393 2.711714 1.756309 0.000000 10 C 3.354030 4.311219 3.383666 2.599056 0.000000 11 H 4.176349 5.183940 4.248141 3.673768 1.092427 12 H 3.166116 3.982893 3.772295 2.632645 1.091657 13 H 3.958882 4.827499 3.508618 2.555208 1.091362 14 O 3.570303 4.576061 2.523438 3.091761 2.349671 15 H 3.597702 4.550985 2.490620 3.544077 3.180092 16 C 3.466543 4.441931 4.303181 4.325266 2.727083 17 H 3.725896 4.545706 4.968494 4.997040 3.652097 18 H 3.753230 4.714395 4.582971 4.195404 2.160361 19 H 4.300663 5.312799 4.746578 4.997396 3.219448 20 H 3.273639 3.694782 5.136270 5.062613 4.534255 21 H 3.251936 3.638691 4.750985 5.276086 5.130175 22 H 2.723191 2.652196 4.730496 4.852293 5.243224 11 12 13 14 15 11 H 0.000000 12 H 1.781826 0.000000 13 H 1.768653 1.775015 0.000000 14 O 2.608985 3.309326 2.581213 0.000000 15 H 3.413723 4.040652 3.511727 0.965389 0.000000 16 C 2.461914 2.905954 3.784122 3.131865 3.309140 17 H 3.435550 3.584641 4.737578 4.134156 4.186820 18 H 1.750045 2.181874 3.212200 3.345384 3.799644 19 H 2.694032 3.669423 4.158669 3.076224 3.154064 20 H 4.687586 4.114226 5.574553 5.195760 5.175662 21 H 5.332650 5.018405 6.111126 4.976419 4.630824 22 H 5.700577 4.817529 6.142075 5.601824 5.434827 16 17 18 19 20 16 C 0.000000 17 H 1.090000 0.000000 18 H 1.090000 1.779963 0.000000 19 H 1.090000 1.779963 1.779963 0.000000 20 H 2.667871 1.852198 3.121779 3.550764 0.000000 21 H 3.097427 2.488692 3.966506 3.654325 1.762229 22 H 3.910432 3.360698 4.436204 4.779931 1.768838 21 22 21 H 0.000000 22 H 1.773543 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698397 -0.151325 -0.059841 2 6 0 1.294935 0.353384 -0.042960 3 7 0 0.251553 -0.524298 -0.402901 4 6 0 -1.037067 0.110828 -0.068648 5 6 0 -0.653896 1.617664 0.053882 6 6 0 0.841804 1.585200 0.214176 7 1 0 1.463396 2.446002 0.412060 8 1 0 -0.960465 2.141720 -0.859616 9 1 0 -1.184235 2.095552 0.881767 10 6 0 -1.634255 -0.441964 1.218792 11 1 0 -1.799804 -1.517921 1.127653 12 1 0 -0.963402 -0.249262 2.058158 13 1 0 -2.595293 0.034435 1.420095 14 8 0 -1.996676 -0.148174 -1.084096 15 1 0 -1.553376 -0.026131 -1.932958 16 6 0 0.383415 -1.846398 0.038305 17 1 0 1.440545 -2.091539 0.140684 18 1 0 -0.110643 -1.958336 1.003435 19 1 0 -0.076993 -2.518669 -0.685695 20 1 0 2.831653 -0.978089 0.646340 21 1 0 2.965169 -0.527405 -1.052044 22 1 0 3.395986 0.640787 0.210960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5244887 1.5007845 1.1867936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.0684409888 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.94D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.641035988 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0037 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12188 -14.31655 -10.25689 -10.20026 -10.18129 Alpha occ. eigenvalues -- -10.17520 -10.16783 -10.16066 -10.14918 -1.03763 Alpha occ. eigenvalues -- -0.95417 -0.79822 -0.77665 -0.72626 -0.67790 Alpha occ. eigenvalues -- -0.65024 -0.58545 -0.55152 -0.52104 -0.47535 Alpha occ. eigenvalues -- -0.46861 -0.45997 -0.43668 -0.42753 -0.41486 Alpha occ. eigenvalues -- -0.39562 -0.39067 -0.38028 -0.37647 -0.36707 Alpha occ. eigenvalues -- -0.36150 -0.34005 -0.29831 -0.27977 -0.19810 Alpha virt. eigenvalues -- -0.00092 0.01324 0.01646 0.01882 0.02736 Alpha virt. eigenvalues -- 0.04209 0.04483 0.04818 0.05254 0.05841 Alpha virt. eigenvalues -- 0.07204 0.07682 0.08043 0.08285 0.08996 Alpha virt. eigenvalues -- 0.09624 0.09910 0.11086 0.11663 0.12647 Alpha virt. eigenvalues -- 0.13667 0.14132 0.15130 0.15510 0.15969 Alpha virt. eigenvalues -- 0.16697 0.17224 0.17624 0.18729 0.19024 Alpha virt. eigenvalues -- 0.19245 0.19862 0.20463 0.21063 0.21970 Alpha virt. eigenvalues -- 0.22118 0.22163 0.22823 0.23268 0.23858 Alpha virt. eigenvalues -- 0.24359 0.25241 0.26539 0.27005 0.27689 Alpha virt. eigenvalues -- 0.28129 0.29312 0.29573 0.30435 0.32207 Alpha virt. eigenvalues -- 0.32464 0.33976 0.34952 0.36094 0.36318 Alpha virt. eigenvalues -- 0.37228 0.38928 0.40294 0.41620 0.42568 Alpha virt. eigenvalues -- 0.44463 0.45080 0.46014 0.48268 0.50275 Alpha virt. eigenvalues -- 0.50541 0.51260 0.52579 0.53208 0.54246 Alpha virt. eigenvalues -- 0.55681 0.56609 0.57158 0.57976 0.58258 Alpha virt. eigenvalues -- 0.59851 0.61092 0.62311 0.62791 0.64074 Alpha virt. eigenvalues -- 0.64791 0.65805 0.66704 0.67758 0.68643 Alpha virt. eigenvalues -- 0.69035 0.69972 0.70621 0.71386 0.72711 Alpha virt. eigenvalues -- 0.73269 0.74903 0.75817 0.77306 0.77976 Alpha virt. eigenvalues -- 0.79488 0.81269 0.83678 0.85050 0.86460 Alpha virt. eigenvalues -- 0.90783 0.93171 0.93934 0.95718 0.97951 Alpha virt. eigenvalues -- 0.99261 0.99672 1.02308 1.03320 1.04002 Alpha virt. eigenvalues -- 1.06650 1.08208 1.10474 1.10925 1.13133 Alpha virt. eigenvalues -- 1.15696 1.16199 1.17691 1.18004 1.19168 Alpha virt. eigenvalues -- 1.20034 1.22903 1.24253 1.24679 1.26641 Alpha virt. eigenvalues -- 1.26895 1.29459 1.31556 1.31672 1.34234 Alpha virt. eigenvalues -- 1.34383 1.36154 1.37452 1.38486 1.41343 Alpha virt. eigenvalues -- 1.43092 1.47043 1.47346 1.49763 1.50954 Alpha virt. eigenvalues -- 1.51599 1.54261 1.57490 1.59315 1.63198 Alpha virt. eigenvalues -- 1.64955 1.67875 1.69364 1.74311 1.74961 Alpha virt. eigenvalues -- 1.77639 1.79516 1.81146 1.83282 1.85157 Alpha virt. eigenvalues -- 1.87623 1.90810 1.95052 1.96157 1.98137 Alpha virt. eigenvalues -- 2.00740 2.02810 2.05072 2.05215 2.07979 Alpha virt. eigenvalues -- 2.10314 2.11702 2.17054 2.18327 2.21718 Alpha virt. eigenvalues -- 2.21848 2.23845 2.26529 2.28184 2.31098 Alpha virt. eigenvalues -- 2.32027 2.33018 2.34263 2.35349 2.37258 Alpha virt. eigenvalues -- 2.37691 2.38787 2.41145 2.41654 2.44969 Alpha virt. eigenvalues -- 2.47564 2.48407 2.48864 2.49933 2.52874 Alpha virt. eigenvalues -- 2.64510 2.66334 2.70195 2.72519 2.74461 Alpha virt. eigenvalues -- 2.77759 2.78759 2.80679 2.84833 2.86269 Alpha virt. eigenvalues -- 2.87683 2.88926 2.90958 2.93069 2.95359 Alpha virt. eigenvalues -- 2.99206 3.05012 3.07234 3.13764 3.15651 Alpha virt. eigenvalues -- 3.18648 3.20797 3.23319 3.24057 3.28137 Alpha virt. eigenvalues -- 3.29741 3.31033 3.34312 3.35910 3.37383 Alpha virt. eigenvalues -- 3.41339 3.42619 3.46196 3.48275 3.49740 Alpha virt. eigenvalues -- 3.50147 3.50898 3.54097 3.56566 3.58387 Alpha virt. eigenvalues -- 3.61277 3.62341 3.64561 3.64880 3.67715 Alpha virt. eigenvalues -- 3.69637 3.73501 3.74597 3.76451 3.77079 Alpha virt. eigenvalues -- 3.80623 3.84219 3.85737 3.87801 3.91467 Alpha virt. eigenvalues -- 3.93931 4.01101 4.06090 4.15338 4.15737 Alpha virt. eigenvalues -- 4.19476 4.22711 4.22862 4.24916 4.28408 Alpha virt. eigenvalues -- 4.30066 4.31995 4.32784 4.39122 4.48962 Alpha virt. eigenvalues -- 4.54227 4.81533 5.10037 5.14964 5.22564 Alpha virt. eigenvalues -- 5.26919 5.34801 5.44937 5.46456 5.50492 Alpha virt. eigenvalues -- 5.72717 5.85915 6.91306 7.04801 7.12058 Alpha virt. eigenvalues -- 7.21997 7.37356 23.77745 23.90971 23.99326 Alpha virt. eigenvalues -- 24.05028 24.08423 24.14514 24.31194 35.67832 Alpha virt. eigenvalues -- 50.05941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.752789 0.068099 -0.105879 -0.054000 -0.039737 -0.272297 2 C 0.068099 6.043694 0.411672 -0.767428 0.787943 -0.640861 3 N -0.105879 0.411672 6.659457 0.318886 -0.002097 -0.141625 4 C -0.054000 -0.767428 0.318886 5.966174 -0.599824 0.622878 5 C -0.039737 0.787943 -0.002097 -0.599824 6.569682 -0.733554 6 C -0.272297 -0.640861 -0.141625 0.622878 -0.733554 7.057172 7 H -0.011335 -0.009848 0.010145 -0.014194 -0.011173 0.380814 8 H -0.000223 -0.057196 0.005803 0.005750 0.352560 0.018815 9 H -0.002210 0.023948 0.013784 -0.095679 0.468215 -0.086848 10 C 0.009986 -0.095690 -0.061934 -0.012698 -0.264980 0.161881 11 H 0.000573 0.004737 -0.017046 -0.016046 0.017755 -0.016083 12 H 0.006521 0.009965 0.008490 -0.080343 -0.011407 0.010474 13 H -0.000345 0.002208 0.004459 -0.016772 -0.010130 -0.009918 14 O 0.001155 0.048791 -0.024623 0.217688 0.010000 -0.053963 15 H -0.008013 -0.062409 0.021486 0.059154 -0.058787 0.054600 16 C -0.014096 -0.009853 0.238460 -0.161166 0.048775 -0.119742 17 H -0.027559 -0.012171 -0.050071 0.017099 -0.001445 0.018343 18 H 0.007451 0.013950 -0.039476 -0.010020 0.010274 -0.009213 19 H 0.017053 -0.004758 -0.075571 -0.031884 -0.003771 -0.015826 20 H 0.392640 -0.026467 0.003527 0.005698 -0.005423 -0.024081 21 H 0.404772 -0.051448 0.005149 -0.000156 0.000986 0.021677 22 H 0.419928 -0.044703 0.003294 -0.001812 0.007356 -0.015627 7 8 9 10 11 12 1 C -0.011335 -0.000223 -0.002210 0.009986 0.000573 0.006521 2 C -0.009848 -0.057196 0.023948 -0.095690 0.004737 0.009965 3 N 0.010145 0.005803 0.013784 -0.061934 -0.017046 0.008490 4 C -0.014194 0.005750 -0.095679 -0.012698 -0.016046 -0.080343 5 C -0.011173 0.352560 0.468215 -0.264980 0.017755 -0.011407 6 C 0.380814 0.018815 -0.086848 0.161881 -0.016083 0.010474 7 H 0.581352 -0.001102 -0.000870 -0.002024 0.000053 -0.000086 8 H -0.001102 0.605567 -0.046304 0.019310 -0.000546 0.000388 9 H -0.000870 -0.046304 0.596616 0.008238 0.000410 0.000015 10 C -0.002024 0.019310 0.008238 5.624802 0.399366 0.446550 11 H 0.000053 -0.000546 0.000410 0.399366 0.560196 -0.032561 12 H -0.000086 0.000388 0.000015 0.446550 -0.032561 0.538937 13 H -0.000004 -0.000422 0.001609 0.397907 -0.024129 -0.026629 14 O -0.000555 -0.014714 0.008336 -0.169306 -0.002724 0.009522 15 H -0.000002 0.005181 -0.000619 0.039861 -0.000863 -0.000671 16 C -0.000316 -0.003955 0.003764 -0.045976 -0.004656 -0.013360 17 H -0.000124 -0.000034 0.000087 0.004399 0.000980 -0.000393 18 H -0.000045 0.000051 -0.000501 -0.027196 -0.005650 0.001195 19 H 0.000031 -0.000030 0.000097 0.017955 0.001575 0.000147 20 H 0.000243 -0.000089 0.000132 0.000086 -0.000019 -0.000131 21 H -0.000079 0.000248 -0.000055 -0.000292 -0.000005 0.000031 22 H 0.003176 -0.000018 -0.000040 0.000240 0.000002 -0.000014 13 14 15 16 17 18 1 C -0.000345 0.001155 -0.008013 -0.014096 -0.027559 0.007451 2 C 0.002208 0.048791 -0.062409 -0.009853 -0.012171 0.013950 3 N 0.004459 -0.024623 0.021486 0.238460 -0.050071 -0.039476 4 C -0.016772 0.217688 0.059154 -0.161166 0.017099 -0.010020 5 C -0.010130 0.010000 -0.058787 0.048775 -0.001445 0.010274 6 C -0.009918 -0.053963 0.054600 -0.119742 0.018343 -0.009213 7 H -0.000004 -0.000555 -0.000002 -0.000316 -0.000124 -0.000045 8 H -0.000422 -0.014714 0.005181 -0.003955 -0.000034 0.000051 9 H 0.001609 0.008336 -0.000619 0.003764 0.000087 -0.000501 10 C 0.397907 -0.169306 0.039861 -0.045976 0.004399 -0.027196 11 H -0.024129 -0.002724 -0.000863 -0.004656 0.000980 -0.005650 12 H -0.026629 0.009522 -0.000671 -0.013360 -0.000393 0.001195 13 H 0.535218 -0.002718 0.000028 0.010842 -0.000059 0.000712 14 O -0.002718 8.198317 0.229597 0.017277 -0.000487 -0.005362 15 H 0.000028 0.229597 0.464760 -0.006181 -0.000189 0.000677 16 C 0.010842 0.017277 -0.006181 5.084588 0.413054 0.424310 17 H -0.000059 -0.000487 -0.000189 0.413054 0.591728 -0.030737 18 H 0.000712 -0.005362 0.000677 0.424310 -0.030737 0.622399 19 H -0.000091 0.004118 -0.000678 0.454697 -0.025160 -0.054902 20 H -0.000005 0.000081 -0.000007 0.000909 0.002943 -0.000513 21 H 0.000001 -0.000212 0.000039 -0.013629 -0.000637 0.000478 22 H -0.000003 -0.000002 0.000005 0.002651 0.000736 -0.000074 19 20 21 22 1 C 0.017053 0.392640 0.404772 0.419928 2 C -0.004758 -0.026467 -0.051448 -0.044703 3 N -0.075571 0.003527 0.005149 0.003294 4 C -0.031884 0.005698 -0.000156 -0.001812 5 C -0.003771 -0.005423 0.000986 0.007356 6 C -0.015826 -0.024081 0.021677 -0.015627 7 H 0.000031 0.000243 -0.000079 0.003176 8 H -0.000030 -0.000089 0.000248 -0.000018 9 H 0.000097 0.000132 -0.000055 -0.000040 10 C 0.017955 0.000086 -0.000292 0.000240 11 H 0.001575 -0.000019 -0.000005 0.000002 12 H 0.000147 -0.000131 0.000031 -0.000014 13 H -0.000091 -0.000005 0.000001 -0.000003 14 O 0.004118 0.000081 -0.000212 -0.000002 15 H -0.000678 -0.000007 0.000039 0.000005 16 C 0.454697 0.000909 -0.013629 0.002651 17 H -0.025160 0.002943 -0.000637 0.000736 18 H -0.054902 -0.000513 0.000478 -0.000074 19 H 0.593601 0.000339 -0.000524 -0.000045 20 H 0.000339 0.596269 -0.043001 -0.026136 21 H -0.000524 -0.043001 0.556705 -0.024041 22 H -0.000045 -0.026136 -0.024041 0.551353 Mulliken charges: 1 1 C -0.545273 2 C 0.367824 3 N -0.186291 4 C 0.648694 5 C -0.531220 6 C -0.207015 7 H 0.075943 8 H 0.110960 9 H 0.107876 10 C -0.450485 11 H 0.134682 12 H 0.133359 13 H 0.138240 14 O -0.470218 15 H 0.263032 16 C -0.306397 17 H 0.099697 18 H 0.102193 19 H 0.123627 20 H 0.123003 21 H 0.143994 22 H 0.123773 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154502 2 C 0.367824 3 N -0.186291 4 C 0.648694 5 C -0.312384 6 C -0.131072 10 C -0.044204 14 O -0.207186 16 C 0.019120 Electronic spatial extent (au): = 1159.8776 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6586 Y= -0.2613 Z= 0.4484 Tot= 1.7379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1799 YY= -55.6689 ZZ= -55.6512 XY= -1.6122 XZ= -1.5547 YZ= -0.7407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3466 YY= 1.1645 ZZ= 1.1821 XY= -1.6122 XZ= -1.5547 YZ= -0.7407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4499 YYY= -1.9213 ZZZ= -14.8484 XYY= -1.3298 XXY= 0.7533 XXZ= 4.9627 XZZ= -7.6241 YZZ= -1.4782 YYZ= -0.3710 XYZ= 1.0790 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -875.5633 YYYY= -499.9473 ZZZZ= -208.7128 XXXY= -1.9119 XXXZ= -12.2861 YYYX= 4.2170 YYYZ= 4.2077 ZZZX= 20.2225 ZZZY= -0.9373 XXYY= -222.4271 XXZZ= -180.0543 YYZZ= -124.3818 XXYZ= 1.3774 YYXZ= 4.0872 ZZXY= -5.2184 N-N= 4.960684409888D+02 E-N=-1.934360221549D+03 KE= 4.031453544324D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003949239 0.000332130 -0.001612716 2 6 -0.006594514 -0.003366023 0.004996554 3 7 -0.023289189 -0.011888575 0.006794113 4 6 -0.008136183 -0.003764927 0.004012761 5 6 0.000302561 0.000472067 0.000948248 6 6 -0.001625854 0.000705495 -0.000557766 7 1 -0.000137365 -0.000265695 0.000310601 8 1 -0.000124856 -0.000131000 0.000019854 9 1 -0.000211118 -0.000261945 -0.000149690 10 6 -0.000039611 0.000823582 0.008966529 11 1 -0.003881434 0.001579951 0.007287776 12 1 0.000183625 0.000852783 0.000441649 13 1 -0.001111866 -0.001604070 -0.000530612 14 8 0.001304876 -0.000124347 0.000129738 15 1 -0.000432853 -0.000259556 0.000096644 16 6 0.030225643 0.011614510 -0.017542887 17 1 0.009005276 0.000515714 0.003441569 18 1 0.007313794 0.002960248 -0.013764845 19 1 0.005440046 0.004225068 -0.002000266 20 1 -0.004226890 -0.001907766 -0.001612210 21 1 0.000165286 -0.000105861 -0.000374890 22 1 -0.000180133 -0.000401783 0.000699847 ------------------------------------------------------------------- Cartesian Forces: Max 0.030225643 RMS 0.006589538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060476251 RMS 0.008799868 Search for a local minimum. Step number 1 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00461 0.00538 0.00878 0.01332 0.01415 Eigenvalues --- 0.01486 0.01692 0.01937 0.02806 0.04269 Eigenvalues --- 0.05323 0.05689 0.05707 0.05771 0.06071 Eigenvalues --- 0.07299 0.07326 0.07854 0.08051 0.08051 Eigenvalues --- 0.08164 0.08976 0.12779 0.15880 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16778 Eigenvalues --- 0.18951 0.22452 0.24949 0.26227 0.30041 Eigenvalues --- 0.30074 0.33280 0.33697 0.34032 0.34192 Eigenvalues --- 0.34342 0.34448 0.34534 0.34622 0.34656 Eigenvalues --- 0.34813 0.34813 0.34813 0.34850 0.35988 Eigenvalues --- 0.41879 0.42319 0.45621 0.54078 0.54330 RFO step: Lambda=-3.84009196D-02 EMin= 4.60895103D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.15788948 RMS(Int)= 0.00843590 Iteration 2 RMS(Cart)= 0.01095622 RMS(Int)= 0.00166037 Iteration 3 RMS(Cart)= 0.00009175 RMS(Int)= 0.00165975 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00165975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81862 0.00290 0.00000 0.00769 0.00769 2.82631 R2 2.07008 -0.00286 0.00000 -0.00741 -0.00741 2.06268 R3 2.06756 0.00030 0.00000 0.00077 0.00077 2.06833 R4 2.05920 -0.00007 0.00000 -0.00017 -0.00017 2.05903 R5 2.66480 0.01905 0.00000 0.03975 0.04120 2.70600 R6 2.52745 -0.00158 0.00000 -0.00128 -0.00197 2.52547 R7 2.78736 0.02865 0.00000 0.07159 0.07328 2.86064 R8 2.64562 0.06048 0.00000 0.12040 0.12040 2.76602 R9 2.94724 -0.00130 0.00000 -0.00701 -0.00748 2.93976 R10 2.87817 0.00472 0.00000 0.01369 0.01369 2.89186 R11 2.68518 0.00087 0.00000 0.00185 0.00185 2.68703 R12 2.84331 -0.00750 0.00000 -0.01988 -0.02188 2.82144 R13 2.07276 0.00014 0.00000 0.00036 0.00036 2.07312 R14 2.06580 -0.00016 0.00000 -0.00042 -0.00042 2.06538 R15 2.04101 0.00008 0.00000 0.00019 0.00019 2.04119 R16 2.06439 -0.00478 0.00000 -0.01226 -0.01226 2.05213 R17 2.06293 0.00020 0.00000 0.00052 0.00052 2.06345 R18 2.06238 -0.00055 0.00000 -0.00142 -0.00142 2.06096 R19 1.82432 0.00020 0.00000 0.00034 0.00034 1.82466 R20 2.05980 -0.00465 0.00000 -0.01184 -0.01184 2.04796 R21 2.05980 -0.00299 0.00000 -0.00763 -0.00763 2.05217 R22 2.05980 0.00270 0.00000 0.00687 0.00687 2.06667 A1 1.94180 0.00456 0.00000 0.02432 0.02426 1.96606 A2 1.93478 0.00030 0.00000 0.00280 0.00268 1.93746 A3 1.93219 -0.00246 0.00000 -0.01525 -0.01522 1.91697 A4 1.87080 -0.00063 0.00000 0.00266 0.00247 1.87327 A5 1.88657 -0.00191 0.00000 -0.01192 -0.01182 1.87474 A6 1.89562 0.00007 0.00000 -0.00291 -0.00295 1.89267 A7 2.07455 0.01181 0.00000 0.04123 0.03967 2.11421 A8 2.25572 -0.01826 0.00000 -0.06123 -0.06250 2.19322 A9 1.95156 0.00634 0.00000 0.01860 0.02106 1.97262 A10 1.89712 -0.01566 0.00000 -0.03897 -0.04340 1.85372 A11 2.02377 0.00299 0.00000 0.05002 0.04316 2.06692 A12 2.00149 0.02297 0.00000 0.13043 0.12615 2.12764 A13 1.79178 0.00185 0.00000 0.00879 0.01097 1.80275 A14 1.95824 0.01400 0.00000 0.10956 0.11038 2.06862 A15 1.92791 -0.00511 0.00000 -0.02254 -0.02350 1.90440 A16 1.96123 -0.01059 0.00000 -0.05144 -0.05400 1.90722 A17 1.98032 0.00169 0.00000 -0.01852 -0.02051 1.95981 A18 1.84743 -0.00134 0.00000 -0.02127 -0.02253 1.82491 A19 1.80467 0.00540 0.00000 0.00958 0.00844 1.81312 A20 1.90447 0.00035 0.00000 0.00004 0.00029 1.90476 A21 1.94193 -0.00325 0.00000 -0.00210 -0.00173 1.94020 A22 1.95722 -0.00432 0.00000 -0.01551 -0.01457 1.94265 A23 1.99436 0.00098 0.00000 0.00899 0.00870 2.00306 A24 1.86112 0.00073 0.00000 -0.00126 -0.00141 1.85971 A25 1.91365 0.00248 0.00000 0.00577 0.00488 1.91854 A26 2.18252 -0.00101 0.00000 -0.00301 -0.00326 2.17926 A27 2.18271 -0.00187 0.00000 -0.00749 -0.00753 2.17518 A28 1.92450 0.00720 0.00000 0.03901 0.03877 1.96327 A29 1.92295 0.00133 0.00000 0.00978 0.00933 1.93228 A30 1.92065 -0.00487 0.00000 -0.03060 -0.03043 1.89022 A31 1.90830 -0.00150 0.00000 0.00493 0.00417 1.91248 A32 1.88797 -0.00262 0.00000 -0.01922 -0.01884 1.86912 A33 1.89892 0.00032 0.00000 -0.00481 -0.00485 1.89407 A34 1.87048 -0.00022 0.00000 -0.00109 -0.00109 1.86939 A35 1.91063 0.00503 0.00000 0.02067 0.01986 1.93049 A36 1.91063 0.01926 0.00000 0.10046 0.09845 2.00908 A37 1.91063 0.00485 0.00000 0.02349 0.02214 1.93278 A38 1.91063 -0.01171 0.00000 -0.05696 -0.05835 1.85228 A39 1.91063 -0.00862 0.00000 -0.05252 -0.05252 1.85812 A40 1.91063 -0.00881 0.00000 -0.03514 -0.03742 1.87322 D1 -1.07234 -0.00317 0.00000 -0.04724 -0.04721 -1.11955 D2 2.13020 -0.00122 0.00000 -0.01689 -0.01714 2.11306 D3 1.00772 -0.00078 0.00000 -0.02616 -0.02596 0.98176 D4 -2.07293 0.00117 0.00000 0.00419 0.00411 -2.06881 D5 3.11266 -0.00214 0.00000 -0.03812 -0.03793 3.07473 D6 0.03201 -0.00019 0.00000 -0.00777 -0.00786 0.02415 D7 2.95765 0.00861 0.00000 0.07790 0.07671 3.03437 D8 0.67278 -0.01175 0.00000 -0.11321 -0.10903 0.56375 D9 -0.23477 0.00610 0.00000 0.04967 0.04723 -0.18755 D10 -2.51964 -0.01426 0.00000 -0.14144 -0.13852 -2.65816 D11 3.10097 -0.00580 0.00000 -0.07614 -0.07450 3.02647 D12 0.05490 -0.00130 0.00000 -0.02338 -0.02255 0.03235 D13 0.01686 -0.00420 0.00000 -0.04839 -0.04735 -0.03049 D14 -3.02921 0.00031 0.00000 0.00436 0.00459 -3.02462 D15 0.33294 -0.00432 0.00000 -0.02555 -0.02355 0.30939 D16 -1.77650 0.00010 0.00000 -0.02497 -0.02525 -1.80175 D17 2.44988 -0.00377 0.00000 -0.05329 -0.05265 2.39723 D18 2.62982 0.00529 0.00000 0.12091 0.12133 2.75115 D19 0.52038 0.00971 0.00000 0.12150 0.11962 0.64001 D20 -1.53643 0.00584 0.00000 0.09317 0.09222 -1.44420 D21 -0.49127 -0.00415 0.00000 -0.01900 -0.01511 -0.50638 D22 1.60313 -0.00361 0.00000 -0.01458 -0.01047 1.59265 D23 -2.58566 0.00035 0.00000 0.01828 0.02357 -2.56209 D24 -2.72570 -0.00643 0.00000 -0.13731 -0.14227 -2.86797 D25 -0.63130 -0.00589 0.00000 -0.13288 -0.13764 -0.76894 D26 1.46309 -0.00193 0.00000 -0.10002 -0.10360 1.35950 D27 -0.30818 -0.00195 0.00000 -0.01067 -0.01169 -0.31987 D28 1.77771 -0.00391 0.00000 -0.02351 -0.02394 1.75377 D29 -2.45668 -0.00473 0.00000 -0.02628 -0.02652 -2.48319 D30 1.79921 0.01054 0.00000 0.09949 0.09823 1.89743 D31 -2.39809 0.00858 0.00000 0.08665 0.08597 -2.31211 D32 -0.34929 0.00776 0.00000 0.08389 0.08340 -0.26589 D33 -2.38887 0.00218 0.00000 0.02014 0.01970 -2.36917 D34 -0.30298 0.00022 0.00000 0.00731 0.00745 -0.29553 D35 1.74582 -0.00059 0.00000 0.00454 0.00488 1.75069 D36 -1.03760 -0.00185 0.00000 -0.03845 -0.03870 -1.07630 D37 1.07041 0.00181 0.00000 -0.00069 -0.00046 1.06995 D38 -3.11890 -0.00005 0.00000 -0.01988 -0.01973 -3.13863 D39 -3.04619 -0.00641 0.00000 -0.08714 -0.08708 -3.13327 D40 -0.93818 -0.00275 0.00000 -0.04938 -0.04884 -0.98702 D41 1.15570 -0.00461 0.00000 -0.06857 -0.06810 1.08760 D42 1.06644 -0.00098 0.00000 -0.01712 -0.01781 1.04863 D43 -3.10873 0.00269 0.00000 0.02065 0.02043 -3.08831 D44 -1.01486 0.00083 0.00000 0.00146 0.00116 -1.01369 D45 -0.75943 0.00412 0.00000 0.03547 0.03469 -0.72474 D46 1.24149 0.00415 0.00000 0.02055 0.02153 1.26302 D47 -2.88310 -0.00907 0.00000 -0.07102 -0.07122 -2.95432 D48 0.19030 0.00447 0.00000 0.03725 0.03676 0.22705 D49 -3.04683 0.00002 0.00000 -0.01521 -0.01476 -3.06159 D50 -1.85896 0.00298 0.00000 0.03906 0.03855 -1.82041 D51 1.18710 -0.00147 0.00000 -0.01340 -0.01296 1.17414 D52 2.30370 0.00463 0.00000 0.04604 0.04527 2.34897 D53 -0.93342 0.00019 0.00000 -0.00643 -0.00625 -0.93967 Item Value Threshold Converged? Maximum Force 0.060476 0.000450 NO RMS Force 0.008800 0.000300 NO Maximum Displacement 0.663050 0.001800 NO RMS Displacement 0.160764 0.001200 NO Predicted change in Energy=-2.466578D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076541 -0.033219 -0.010457 2 6 0 0.013304 0.046939 1.480309 3 7 0 1.281230 0.088619 2.144475 4 6 0 0.983046 0.321340 3.610243 5 6 0 -0.520465 -0.058399 3.733995 6 6 0 -1.018752 -0.011612 2.327337 7 1 0 -2.049198 -0.153445 2.036146 8 1 0 -0.602812 -1.069082 4.152626 9 1 0 -1.040282 0.608713 4.426310 10 6 0 1.199309 1.722420 4.186476 11 1 0 2.234257 2.044216 4.118666 12 1 0 0.556569 2.449369 3.685733 13 1 0 0.938942 1.701185 5.245340 14 8 0 1.818261 -0.520621 4.394694 15 1 0 1.843635 -1.381632 3.958415 16 6 0 2.400460 0.746763 1.468734 17 1 0 2.290341 0.677732 0.392823 18 1 0 2.517453 1.802889 1.692853 19 1 0 3.345412 0.254744 1.715758 20 1 0 0.332312 0.850192 -0.504261 21 1 0 0.470625 -0.901674 -0.390402 22 1 0 -1.119220 -0.123080 -0.313692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495620 0.000000 3 N 2.549925 1.431953 0.000000 4 C 3.789183 2.356335 1.513786 0.000000 5 C 3.770760 2.318428 2.407134 1.555655 0.000000 6 C 2.520617 1.336422 2.309415 2.400813 1.493040 7 H 2.845068 2.145466 3.340970 3.449306 2.286646 8 H 4.322180 2.960807 2.987065 2.177704 1.097047 9 H 4.585387 3.178767 3.296465 2.200546 1.092953 10 C 4.724861 3.396643 2.616445 1.530307 2.516680 11 H 5.167705 3.985307 2.937694 2.189138 3.486754 12 H 4.497321 3.306162 2.910970 2.171656 2.729694 13 H 5.626968 4.215305 3.511822 2.139967 2.740468 14 O 4.820083 3.474714 2.392293 1.421917 2.473826 15 H 4.610558 3.395871 2.401733 1.939575 2.718507 16 C 2.988631 2.487650 1.463713 2.603096 3.783055 17 H 2.504040 2.601043 2.105622 3.491107 4.427861 18 H 3.605740 3.065828 2.161234 2.868062 4.106045 19 H 3.843502 3.346873 2.114768 3.028907 4.372224 20 H 1.091521 2.164602 2.914831 4.199082 4.417645 21 H 1.094515 2.146757 2.839606 4.214677 4.324815 22 H 1.089589 2.128369 3.442318 4.473734 4.092244 6 7 8 9 10 6 C 0.000000 7 H 1.080152 0.000000 8 H 2.150100 2.722115 0.000000 9 H 2.188825 2.704012 1.755357 0.000000 10 C 3.373879 4.323840 3.322840 2.512694 0.000000 11 H 4.244686 5.245436 4.212213 3.588581 1.085941 12 H 3.222314 4.035568 3.733852 2.546841 1.091931 13 H 3.909090 4.761047 3.353417 2.404502 1.090612 14 O 3.547070 4.544757 2.494193 3.073705 2.336170 15 H 3.568001 4.511953 2.473966 3.535163 3.178413 16 C 3.606015 4.575128 4.418169 4.539275 3.127426 17 H 3.894565 4.714124 5.055473 5.231332 4.083323 18 H 4.024889 4.979900 4.902525 4.642771 2.821726 19 H 4.414850 5.419510 4.824864 5.167852 3.586680 20 H 3.253618 3.623886 5.122955 5.123754 4.849276 21 H 3.224369 3.577358 4.671124 5.269234 5.325849 22 H 2.645288 2.527354 4.594517 4.796808 5.388224 11 12 13 14 15 11 H 0.000000 12 H 1.779386 0.000000 13 H 1.750687 1.771542 0.000000 14 O 2.612974 3.303836 2.536380 0.000000 15 H 3.451768 4.050613 3.460983 0.965569 0.000000 16 C 2.955190 3.348714 4.160494 3.241368 3.322444 17 H 3.968920 4.121641 5.140103 4.204032 4.141736 18 H 2.454182 2.869595 3.888728 3.631462 3.965852 19 H 3.195440 4.058919 4.510126 3.179635 3.156354 20 H 5.139508 4.490402 5.843809 5.299711 5.213504 21 H 5.667483 5.277476 6.225414 4.985827 4.585600 22 H 5.965632 5.041940 6.202161 5.563788 5.349146 16 17 18 19 20 16 C 0.000000 17 H 1.083732 0.000000 18 H 1.085964 1.734254 0.000000 19 H 1.093635 1.744205 1.755788 0.000000 20 H 2.860183 2.160644 3.241880 3.789699 0.000000 21 H 3.146108 2.533640 3.980467 3.746680 1.761003 22 H 4.040027 3.572893 4.578315 4.918776 1.757987 21 22 21 H 0.000000 22 H 1.771920 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738810 0.020373 -0.001799 2 6 0 1.286111 0.376088 -0.005419 3 7 0 0.284795 -0.603109 -0.303792 4 6 0 -1.049552 0.070035 -0.063078 5 6 0 -0.691880 1.584013 -0.065259 6 6 0 0.784152 1.603754 0.158589 7 1 0 1.373615 2.499776 0.286678 8 1 0 -0.952955 2.013784 -1.040272 9 1 0 -1.275540 2.128463 0.681375 10 6 0 -1.817018 -0.265897 1.217541 11 1 0 -2.086524 -1.316191 1.276844 12 1 0 -1.237309 0.013451 2.099706 13 1 0 -2.746762 0.304199 1.219149 14 8 0 -1.941593 -0.274877 -1.115288 15 1 0 -1.437372 -0.240083 -1.938011 16 6 0 0.531492 -1.992637 0.084553 17 1 0 1.594216 -2.204970 0.087494 18 1 0 0.166187 -2.267679 1.069551 19 1 0 0.079748 -2.681767 -0.634518 20 1 0 2.991676 -0.706219 0.772501 21 1 0 3.040094 -0.408801 -0.962529 22 1 0 3.337418 0.912439 0.180109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4234191 1.4505549 1.1327994 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 488.0610527938 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.90D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999218 0.032917 0.015418 -0.015587 Ang= 4.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.650804497 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001326294 0.000117543 0.000314136 2 6 0.004924753 0.001366388 0.000162472 3 7 -0.018384380 0.009770709 0.000884217 4 6 0.003378132 -0.005447019 0.000360192 5 6 0.000206796 -0.001037825 -0.000005252 6 6 0.000447567 -0.001227651 -0.000484418 7 1 0.000279478 -0.000255481 -0.000683188 8 1 0.000344587 -0.000057245 0.000506628 9 1 0.000181455 0.000011297 -0.000376201 10 6 0.001587905 0.000502804 -0.008053272 11 1 0.003266017 0.000465113 -0.002108258 12 1 0.000489226 0.000101517 -0.000419284 13 1 -0.000934076 -0.001261371 -0.000489077 14 8 0.003530305 -0.000693518 -0.000735506 15 1 -0.000472062 -0.000041265 0.000108976 16 6 0.005945214 -0.006318269 0.006663664 17 1 -0.002320882 -0.003389427 -0.002134511 18 1 -0.002988949 0.007038050 0.004295159 19 1 -0.001239088 0.000001031 0.002264007 20 1 0.000466134 0.001072243 -0.000469363 21 1 0.000071140 0.000010637 -0.000295960 22 1 -0.000105568 -0.000728262 0.000694839 ------------------------------------------------------------------- Cartesian Forces: Max 0.018384380 RMS 0.003556640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017068499 RMS 0.003386166 Search for a local minimum. Step number 2 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.77D-03 DEPred=-2.47D-02 R= 3.96D-01 Trust test= 3.96D-01 RLast= 5.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00465 0.00534 0.00880 0.01338 0.01415 Eigenvalues --- 0.01499 0.01707 0.01904 0.02660 0.04195 Eigenvalues --- 0.05155 0.05455 0.05907 0.05960 0.06874 Eigenvalues --- 0.07155 0.07302 0.07388 0.07672 0.07885 Eigenvalues --- 0.08076 0.09052 0.13404 0.15727 0.15899 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16394 0.18449 Eigenvalues --- 0.20692 0.23450 0.25082 0.26239 0.30079 Eigenvalues --- 0.31010 0.33275 0.34032 0.34187 0.34342 Eigenvalues --- 0.34434 0.34453 0.34608 0.34622 0.34656 Eigenvalues --- 0.34792 0.34813 0.34850 0.35988 0.36743 Eigenvalues --- 0.42257 0.42488 0.44907 0.54153 0.54330 RFO step: Lambda=-1.72262457D-03 EMin= 4.65470761D-03 Quartic linear search produced a step of -0.31742. Iteration 1 RMS(Cart)= 0.06156949 RMS(Int)= 0.00130861 Iteration 2 RMS(Cart)= 0.00187264 RMS(Int)= 0.00049871 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00049871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82631 -0.00037 -0.00244 0.00190 -0.00055 2.82577 R2 2.06268 0.00126 0.00235 -0.00006 0.00229 2.06496 R3 2.06833 0.00013 -0.00025 0.00052 0.00028 2.06861 R4 2.05903 -0.00003 0.00006 -0.00012 -0.00007 2.05896 R5 2.70600 -0.00835 -0.01308 0.00033 -0.01315 2.69285 R6 2.52547 0.00000 0.00063 -0.00069 0.00027 2.52574 R7 2.86064 -0.01707 -0.02326 -0.00869 -0.03253 2.82812 R8 2.76602 -0.00678 -0.03822 0.03207 -0.00614 2.75987 R9 2.93976 0.00021 0.00237 -0.00056 0.00182 2.94158 R10 2.89186 -0.00372 -0.00435 -0.00371 -0.00806 2.88380 R11 2.68703 0.00189 -0.00059 0.00368 0.00309 2.69012 R12 2.82144 0.00308 0.00694 0.00040 0.00800 2.82944 R13 2.07312 0.00022 -0.00011 0.00056 0.00045 2.07357 R14 2.06538 -0.00032 0.00013 -0.00077 -0.00064 2.06474 R15 2.04119 -0.00005 -0.00006 -0.00003 -0.00009 2.04111 R16 2.05213 0.00338 0.00389 0.00241 0.00630 2.05843 R17 2.06345 -0.00003 -0.00016 0.00012 -0.00004 2.06341 R18 2.06096 -0.00023 0.00045 -0.00093 -0.00048 2.06048 R19 1.82466 -0.00002 -0.00011 0.00009 -0.00002 1.82464 R20 2.04796 0.00257 0.00376 0.00092 0.00468 2.05264 R21 2.05217 0.00741 0.00242 0.01183 0.01425 2.06642 R22 2.06667 -0.00056 -0.00218 0.00128 -0.00090 2.06577 A1 1.96606 0.00006 -0.00770 0.00859 0.00090 1.96697 A2 1.93746 0.00048 -0.00085 0.00262 0.00181 1.93927 A3 1.91697 -0.00105 0.00483 -0.00954 -0.00472 1.91226 A4 1.87327 -0.00009 -0.00078 0.00062 -0.00011 1.87316 A5 1.87474 0.00065 0.00375 -0.00050 0.00322 1.87796 A6 1.89267 -0.00002 0.00094 -0.00198 -0.00103 1.89164 A7 2.11421 -0.00002 -0.01259 0.01386 0.00182 2.11603 A8 2.19322 0.00373 0.01984 -0.01116 0.00911 2.20233 A9 1.97262 -0.00369 -0.00669 -0.00362 -0.01118 1.96145 A10 1.85372 0.00797 0.01378 0.00425 0.01911 1.87283 A11 2.06692 0.00515 -0.01370 0.02700 0.01551 2.08243 A12 2.12764 -0.01377 -0.04004 -0.01373 -0.05242 2.07523 A13 1.80275 -0.00039 -0.00348 0.00065 -0.00328 1.79946 A14 2.06862 -0.00878 -0.03504 -0.03225 -0.06719 2.00144 A15 1.90440 0.00219 0.00746 -0.00493 0.00266 1.90706 A16 1.90722 0.00728 0.01714 0.01586 0.03309 1.94032 A17 1.95981 -0.00147 0.00651 0.01511 0.02173 1.98153 A18 1.82491 0.00111 0.00715 0.00725 0.01356 1.83846 A19 1.81312 -0.00252 -0.00268 0.00159 -0.00113 1.81199 A20 1.90476 -0.00086 -0.00009 -0.00289 -0.00298 1.90177 A21 1.94020 0.00201 0.00055 -0.00012 0.00047 1.94067 A22 1.94265 0.00189 0.00463 -0.00315 0.00135 1.94399 A23 2.00306 -0.00018 -0.00276 0.00390 0.00129 2.00435 A24 1.85971 -0.00033 0.00045 0.00029 0.00073 1.86043 A25 1.91854 -0.00098 -0.00155 0.00175 0.00021 1.91875 A26 2.17926 -0.00008 0.00104 -0.00206 -0.00108 2.17818 A27 2.17518 0.00133 0.00239 0.00261 0.00489 2.18007 A28 1.96327 -0.00161 -0.01231 0.00494 -0.00730 1.95597 A29 1.93228 0.00045 -0.00296 0.00335 0.00051 1.93280 A30 1.89022 -0.00161 0.00966 -0.01428 -0.00468 1.88555 A31 1.91248 0.00012 -0.00133 -0.00277 -0.00388 1.90860 A32 1.86912 0.00204 0.00598 0.00562 0.01148 1.88060 A33 1.89407 0.00072 0.00154 0.00304 0.00460 1.89867 A34 1.86939 -0.00035 0.00035 -0.00185 -0.00151 1.86788 A35 1.93049 -0.00298 -0.00630 -0.00504 -0.01118 1.91931 A36 2.00908 -0.00544 -0.03125 0.00729 -0.02348 1.98560 A37 1.93278 -0.00092 -0.00703 0.00285 -0.00385 1.92893 A38 1.85228 0.00474 0.01852 0.00088 0.01969 1.87198 A39 1.85812 0.00258 0.01667 -0.00380 0.01287 1.87098 A40 1.87322 0.00293 0.01188 -0.00303 0.00943 1.88265 D1 -1.11955 -0.00026 0.01498 -0.02304 -0.00808 -1.12763 D2 2.11306 -0.00038 0.00544 -0.00951 -0.00397 2.10910 D3 0.98176 -0.00000 0.00824 -0.01446 -0.00631 0.97546 D4 -2.06881 -0.00012 -0.00131 -0.00093 -0.00219 -2.07100 D5 3.07473 -0.00040 0.01204 -0.02146 -0.00951 3.06522 D6 0.02415 -0.00052 0.00250 -0.00794 -0.00539 0.01876 D7 3.03437 -0.00235 -0.02435 -0.00001 -0.02417 3.01020 D8 0.56375 0.00413 0.03461 -0.01409 0.01921 0.58296 D9 -0.18755 -0.00191 -0.01499 -0.01246 -0.02686 -0.21440 D10 -2.65816 0.00457 0.04397 -0.02654 0.01652 -2.64164 D11 3.02647 0.00217 0.02365 0.01153 0.03457 3.06104 D12 0.03235 0.00010 0.00716 -0.00520 0.00168 0.03403 D13 -0.03049 0.00193 0.01503 0.02326 0.03789 0.00740 D14 -3.02462 -0.00014 -0.00146 0.00653 0.00500 -3.01962 D15 0.30939 0.00079 0.00747 -0.00313 0.00390 0.31329 D16 -1.80175 -0.00299 0.00801 -0.00465 0.00324 -1.79851 D17 2.39723 -0.00009 0.01671 0.01240 0.02861 2.42583 D18 2.75115 0.00348 -0.03851 0.03131 -0.00715 2.74400 D19 0.64001 -0.00030 -0.03797 0.02978 -0.00782 0.63219 D20 -1.44420 0.00260 -0.02927 0.04683 0.01755 -1.42665 D21 -0.50638 0.00045 0.00480 -0.03128 -0.02773 -0.53410 D22 1.59265 0.00055 0.00332 -0.02881 -0.02673 1.56592 D23 -2.56209 -0.00029 -0.00748 -0.02521 -0.03427 -2.59637 D24 -2.86797 -0.00224 0.04516 -0.05850 -0.01187 -2.87984 D25 -0.76894 -0.00215 0.04369 -0.05603 -0.01087 -0.77982 D26 1.35950 -0.00299 0.03288 -0.05243 -0.01842 1.34108 D27 -0.31987 0.00189 0.00371 0.01594 0.01992 -0.29995 D28 1.75377 0.00233 0.00760 0.01177 0.01948 1.77325 D29 -2.48319 0.00258 0.00842 0.01028 0.01881 -2.46438 D30 1.89743 -0.00479 -0.03118 -0.01342 -0.04449 1.85294 D31 -2.31211 -0.00435 -0.02729 -0.01759 -0.04493 -2.35704 D32 -0.26589 -0.00410 -0.02647 -0.01908 -0.04560 -0.31148 D33 -2.36917 0.00024 -0.00625 0.01416 0.00814 -2.36103 D34 -0.29553 0.00068 -0.00237 0.00999 0.00770 -0.28783 D35 1.75069 0.00093 -0.00155 0.00850 0.00704 1.75773 D36 -1.07630 0.00081 0.01229 0.02478 0.03682 -1.03948 D37 1.06995 0.00014 0.00015 0.02721 0.02697 1.09692 D38 -3.13863 0.00030 0.00626 0.02412 0.03001 -3.10862 D39 -3.13327 0.00151 0.02764 0.03325 0.06132 -3.07195 D40 -0.98702 0.00084 0.01550 0.03569 0.05147 -0.93555 D41 1.08760 0.00100 0.02162 0.03259 0.05450 1.14210 D42 1.04863 -0.00107 0.00565 0.00344 0.00918 1.05781 D43 -3.08831 -0.00174 -0.00648 0.00587 -0.00067 -3.08897 D44 -1.01369 -0.00159 -0.00037 0.00277 0.00237 -1.01132 D45 -0.72474 -0.00315 -0.01101 -0.02553 -0.03640 -0.76114 D46 1.26302 -0.00313 -0.00683 -0.01924 -0.02637 1.23665 D47 -2.95432 0.00550 0.02261 0.01196 0.03473 -2.91959 D48 0.22705 -0.00286 -0.01167 -0.02425 -0.03584 0.19121 D49 -3.06159 -0.00093 0.00468 -0.00805 -0.00352 -3.06511 D50 -1.82041 -0.00132 -0.01224 -0.02025 -0.03234 -1.85275 D51 1.17414 0.00060 0.00411 -0.00404 -0.00002 1.17412 D52 2.34897 -0.00222 -0.01437 -0.02106 -0.03530 2.31367 D53 -0.93967 -0.00029 0.00198 -0.00486 -0.00298 -0.94265 Item Value Threshold Converged? Maximum Force 0.017068 0.000450 NO RMS Force 0.003386 0.000300 NO Maximum Displacement 0.323063 0.001800 NO RMS Displacement 0.062243 0.001200 NO Predicted change in Energy=-2.015229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076151 -0.005948 -0.008491 2 6 0 0.000130 0.037614 1.484258 3 7 0 1.254583 0.066515 2.159622 4 6 0 0.973196 0.293498 3.611873 5 6 0 -0.533076 -0.077154 3.741573 6 6 0 -1.031312 -0.048323 2.329924 7 1 0 -2.060321 -0.191645 2.034577 8 1 0 -0.617063 -1.081693 4.175030 9 1 0 -1.049469 0.601589 4.424546 10 6 0 1.234275 1.716799 4.096498 11 1 0 2.271003 2.016098 3.947708 12 1 0 0.576664 2.425049 3.588370 13 1 0 1.028405 1.752096 5.166661 14 8 0 1.831078 -0.532942 4.391318 15 1 0 1.839313 -1.404037 3.974868 16 6 0 2.383029 0.758590 1.542702 17 1 0 2.302688 0.707836 0.460659 18 1 0 2.453124 1.815699 1.813546 19 1 0 3.325067 0.278183 1.819782 20 1 0 0.327179 0.894691 -0.477786 21 1 0 0.482014 -0.859095 -0.407086 22 1 0 -1.116467 -0.101063 -0.318036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495332 0.000000 3 N 2.544959 1.424993 0.000000 4 C 3.781248 2.353525 1.496574 0.000000 5 C 3.778469 2.322272 2.391429 1.556618 0.000000 6 C 2.526324 1.336565 2.295105 2.403807 1.497273 7 H 2.854039 2.144963 3.327292 3.453325 2.293343 8 H 4.353350 2.978930 2.980488 2.176515 1.097286 9 H 4.579112 3.172541 3.274880 2.201483 1.092614 10 C 4.640691 3.341643 2.544669 1.526044 2.543180 11 H 5.024869 3.890996 2.833943 2.182759 3.505289 12 H 4.390139 3.234119 2.839644 2.168248 2.741534 13 H 5.576106 4.190094 3.454653 2.132586 2.795577 14 O 4.824268 3.482658 2.381630 1.423552 2.493819 15 H 4.635817 3.415273 2.408225 1.939987 2.728236 16 C 3.006373 2.490267 1.460462 2.546647 3.746621 17 H 2.527541 2.607438 2.096734 3.445196 4.407058 18 H 3.610464 3.047491 2.148468 2.782312 4.027104 19 H 3.871898 3.350471 2.108838 2.956877 4.324905 20 H 1.092732 2.165908 2.915797 4.183788 4.414466 21 H 1.094662 2.147902 2.835773 4.209723 4.342028 22 H 1.089552 2.124685 3.433475 4.468396 4.101383 6 7 8 9 10 6 C 0.000000 7 H 1.080106 0.000000 8 H 2.154965 2.730699 0.000000 9 H 2.193208 2.713485 1.755753 0.000000 10 C 3.371843 4.329901 3.356363 2.562575 0.000000 11 H 4.217149 5.224420 4.241333 3.640569 1.089277 12 H 3.207311 4.026792 3.750518 2.582344 1.091908 13 H 3.940942 4.809190 3.423632 2.488364 1.090356 14 O 3.560546 4.562204 2.518195 3.096097 2.346152 15 H 3.575513 4.521257 2.485509 3.545392 3.181271 16 C 3.595630 4.570366 4.395036 4.484609 2.959675 17 H 3.896343 4.724631 5.052119 5.192364 3.921587 18 H 3.985288 4.944641 4.837099 4.534263 2.589835 19 H 4.398282 5.410108 4.789242 5.101563 3.409467 20 H 3.258528 3.632113 5.142604 5.100385 4.735268 21 H 3.230902 3.587572 4.717340 5.274818 5.242461 22 H 2.649854 2.536504 4.625871 4.794820 5.321534 11 12 13 14 15 11 H 0.000000 12 H 1.779649 0.000000 13 H 1.760567 1.774243 0.000000 14 O 2.624486 3.311796 2.542998 0.000000 15 H 3.447378 4.050378 3.469743 0.965560 0.000000 16 C 2.716235 3.197624 3.994389 3.176054 3.299700 17 H 3.724522 3.963655 4.986054 4.148738 4.126062 18 H 2.151273 2.653754 3.643796 3.542311 3.926166 19 H 2.942697 3.910326 4.318411 3.082649 3.111547 20 H 4.961955 4.351765 5.752099 5.292260 5.234197 21 H 5.516471 5.172836 6.179282 4.995101 4.619604 22 H 5.844134 4.950550 6.173863 5.572483 5.372467 16 17 18 19 20 16 C 0.000000 17 H 1.086208 0.000000 18 H 1.093503 1.755077 0.000000 19 H 1.093160 1.754159 1.767563 0.000000 20 H 2.885725 2.195047 3.258543 3.827039 0.000000 21 H 3.167402 2.554038 3.996375 3.786198 1.762027 22 H 4.055592 3.598793 4.578166 4.943816 1.761011 21 22 21 H 0.000000 22 H 1.771351 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732045 -0.080172 -0.013159 2 6 0 1.298308 0.344573 -0.015888 3 7 0 0.255934 -0.574224 -0.331917 4 6 0 -1.043736 0.117065 -0.062267 5 6 0 -0.642077 1.620432 -0.022092 6 6 0 0.843619 1.588905 0.161042 7 1 0 1.467801 2.459259 0.300721 8 1 0 -0.917820 2.088789 -0.975320 9 1 0 -1.189486 2.154807 0.758032 10 6 0 -1.732694 -0.304153 1.232616 11 1 0 -1.957760 -1.369806 1.248539 12 1 0 -1.116943 -0.051370 2.098188 13 1 0 -2.677092 0.236156 1.303707 14 8 0 -1.966897 -0.197114 -1.099362 15 1 0 -1.486558 -0.132542 -1.934473 16 6 0 0.400745 -1.977491 0.045999 17 1 0 1.450081 -2.257924 0.036134 18 1 0 0.012739 -2.207936 1.042039 19 1 0 -0.113001 -2.622565 -0.671597 20 1 0 2.949570 -0.825484 0.755772 21 1 0 3.016661 -0.513740 -0.977160 22 1 0 3.368184 0.783880 0.176226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4308884 1.4722346 1.1483471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 489.9893231576 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.69D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999766 -0.012496 -0.007287 0.016072 Ang= -2.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.653768250 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001002492 -0.000393291 0.000379941 2 6 0.004047394 -0.000017480 0.001136902 3 7 -0.010017575 0.006961119 -0.002607061 4 6 0.003726278 -0.002225792 -0.004358961 5 6 0.001524277 -0.002353650 0.001734796 6 6 -0.000121215 0.001460234 0.000374412 7 1 0.000167068 -0.000188259 -0.000038881 8 1 0.000107521 0.000082351 0.000720662 9 1 -0.000211276 0.000249567 -0.000279775 10 6 -0.000310814 -0.000797226 -0.000095156 11 1 0.000088698 -0.000520234 0.000385171 12 1 0.000160838 -0.000202975 -0.000265271 13 1 -0.000530427 0.000615169 0.000280089 14 8 0.000055291 0.000353594 0.000131186 15 1 -0.000454512 -0.000080894 0.000160988 16 6 0.003317465 -0.003101729 0.001991495 17 1 -0.000220574 -0.001975582 -0.000935921 18 1 -0.001542028 0.001409191 -0.000364365 19 1 -0.000970703 0.000495303 0.001435818 20 1 0.000127587 0.000551744 0.000181873 21 1 0.000124428 0.000128750 -0.000134252 22 1 -0.000070211 -0.000449909 0.000166311 ------------------------------------------------------------------- Cartesian Forces: Max 0.010017575 RMS 0.002009839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759051 RMS 0.000965919 Search for a local minimum. Step number 3 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.96D-03 DEPred=-2.02D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6555D-01 Trust test= 1.47D+00 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00531 0.00882 0.01353 0.01410 Eigenvalues --- 0.01493 0.01641 0.01901 0.02734 0.04215 Eigenvalues --- 0.05265 0.05502 0.05930 0.05931 0.06944 Eigenvalues --- 0.07142 0.07419 0.07488 0.07845 0.07935 Eigenvalues --- 0.08090 0.09034 0.13158 0.15827 0.15835 Eigenvalues --- 0.15958 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16182 0.18237 Eigenvalues --- 0.20635 0.22790 0.24735 0.26235 0.30074 Eigenvalues --- 0.30105 0.33256 0.33873 0.34034 0.34189 Eigenvalues --- 0.34342 0.34449 0.34578 0.34621 0.34650 Eigenvalues --- 0.34769 0.34812 0.34849 0.35281 0.35990 Eigenvalues --- 0.41633 0.42234 0.42764 0.54202 0.54330 RFO step: Lambda=-1.61628185D-03 EMin= 4.62632916D-03 Quartic linear search produced a step of 0.06822. Iteration 1 RMS(Cart)= 0.03175540 RMS(Int)= 0.00086175 Iteration 2 RMS(Cart)= 0.00099379 RMS(Int)= 0.00009926 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00009926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82577 -0.00065 -0.00004 -0.00245 -0.00248 2.82328 R2 2.06496 0.00043 0.00016 0.00161 0.00176 2.06673 R3 2.06861 0.00001 0.00002 -0.00001 0.00001 2.06862 R4 2.05896 0.00006 -0.00000 0.00019 0.00019 2.05915 R5 2.69285 -0.00576 -0.00090 -0.01777 -0.01859 2.67426 R6 2.52574 0.00066 0.00002 0.00190 0.00188 2.52762 R7 2.82812 -0.00352 -0.00222 -0.01560 -0.01771 2.81041 R8 2.75987 -0.00195 -0.00042 -0.00951 -0.00993 2.74994 R9 2.94158 -0.00115 0.00012 -0.00327 -0.00320 2.93838 R10 2.88380 -0.00085 -0.00055 -0.00343 -0.00398 2.87982 R11 2.69012 -0.00024 0.00021 -0.00080 -0.00059 2.68954 R12 2.82944 0.00052 0.00055 0.00607 0.00651 2.83594 R13 2.07357 0.00020 0.00003 0.00062 0.00065 2.07422 R14 2.06474 0.00008 -0.00004 0.00029 0.00025 2.06499 R15 2.04111 -0.00012 -0.00001 -0.00038 -0.00039 2.04072 R16 2.05843 -0.00011 0.00043 -0.00004 0.00039 2.05882 R17 2.06341 -0.00011 -0.00000 -0.00036 -0.00036 2.06305 R18 2.06048 0.00040 -0.00003 0.00133 0.00130 2.06177 R19 1.82464 0.00000 -0.00000 -0.00001 -0.00001 1.82463 R20 2.05264 0.00104 0.00032 0.00363 0.00395 2.05659 R21 2.06642 0.00117 0.00097 0.00356 0.00453 2.07095 R22 2.06577 -0.00069 -0.00006 -0.00244 -0.00250 2.06327 A1 1.96697 -0.00056 0.00006 -0.00506 -0.00500 1.96197 A2 1.93927 0.00030 0.00012 0.00179 0.00192 1.94119 A3 1.91226 -0.00018 -0.00032 -0.00019 -0.00051 1.91175 A4 1.87316 0.00012 -0.00001 0.00045 0.00044 1.87360 A5 1.87796 0.00040 0.00022 0.00333 0.00355 1.88151 A6 1.89164 -0.00006 -0.00007 -0.00011 -0.00018 1.89146 A7 2.11603 -0.00136 0.00012 -0.00537 -0.00530 2.11073 A8 2.20233 0.00177 0.00062 0.01270 0.01324 2.21557 A9 1.96145 -0.00040 -0.00076 -0.00745 -0.00808 1.95336 A10 1.87283 0.00190 0.00130 0.01385 0.01497 1.88780 A11 2.08243 0.00029 0.00106 0.01777 0.01843 2.10087 A12 2.07523 -0.00126 -0.00358 0.00432 -0.00002 2.07521 A13 1.79946 0.00024 -0.00022 -0.00331 -0.00339 1.79607 A14 2.00144 -0.00048 -0.00458 -0.00174 -0.00633 1.99511 A15 1.90706 0.00057 0.00018 0.00782 0.00794 1.91500 A16 1.94032 0.00051 0.00226 0.00262 0.00472 1.94504 A17 1.98153 -0.00098 0.00148 -0.00646 -0.00500 1.97653 A18 1.83846 0.00009 0.00092 0.00090 0.00179 1.84025 A19 1.81199 -0.00135 -0.00008 -0.00458 -0.00475 1.80724 A20 1.90177 0.00018 -0.00020 0.00173 0.00156 1.90333 A21 1.94067 0.00055 0.00003 -0.00073 -0.00071 1.93996 A22 1.94399 0.00077 0.00009 0.01010 0.01023 1.95423 A23 2.00435 0.00014 0.00009 -0.00598 -0.00590 1.99846 A24 1.86043 -0.00026 0.00005 -0.00014 -0.00009 1.86034 A25 1.91875 -0.00040 0.00001 0.00012 0.00005 1.91880 A26 2.17818 0.00014 -0.00007 -0.00123 -0.00131 2.17687 A27 2.18007 0.00023 0.00033 -0.00033 -0.00001 2.18006 A28 1.95597 -0.00050 -0.00050 -0.00515 -0.00566 1.95031 A29 1.93280 -0.00036 0.00004 -0.00346 -0.00343 1.92936 A30 1.88555 0.00081 -0.00032 0.00781 0.00750 1.89305 A31 1.90860 0.00039 -0.00026 0.00145 0.00116 1.90976 A32 1.88060 -0.00008 0.00078 0.00098 0.00178 1.88238 A33 1.89867 -0.00024 0.00031 -0.00138 -0.00106 1.89761 A34 1.86788 -0.00027 -0.00010 -0.00170 -0.00180 1.86608 A35 1.91931 -0.00123 -0.00076 -0.00912 -0.00993 1.90938 A36 1.98560 -0.00077 -0.00160 -0.00887 -0.01052 1.97507 A37 1.92893 -0.00088 -0.00026 -0.00688 -0.00718 1.92175 A38 1.87198 0.00110 0.00134 0.00959 0.01088 1.88285 A39 1.87098 0.00095 0.00088 0.00815 0.00900 1.87998 A40 1.88265 0.00102 0.00064 0.00884 0.00944 1.89209 D1 -1.12763 -0.00024 -0.00055 -0.02067 -0.02124 -1.14887 D2 2.10910 -0.00023 -0.00027 -0.01856 -0.01881 2.09028 D3 0.97546 -0.00025 -0.00043 -0.02233 -0.02278 0.95268 D4 -2.07100 -0.00024 -0.00015 -0.02022 -0.02035 -2.09136 D5 3.06522 -0.00025 -0.00065 -0.02146 -0.02213 3.04310 D6 0.01876 -0.00025 -0.00037 -0.01935 -0.01970 -0.00094 D7 3.01020 -0.00000 -0.00165 0.00527 0.00367 3.01387 D8 0.58296 -0.00061 0.00131 -0.03846 -0.03741 0.54555 D9 -0.21440 0.00011 -0.00183 0.00446 0.00267 -0.21173 D10 -2.64164 -0.00050 0.00113 -0.03927 -0.03841 -2.68005 D11 3.06104 -0.00045 0.00236 -0.01223 -0.00995 3.05109 D12 0.03403 -0.00014 0.00011 0.00106 0.00113 0.03516 D13 0.00740 -0.00038 0.00258 -0.01026 -0.00772 -0.00033 D14 -3.01962 -0.00007 0.00034 0.00303 0.00336 -3.01626 D15 0.31329 0.00031 0.00027 0.00292 0.00317 0.31646 D16 -1.79851 -0.00021 0.00022 0.00289 0.00310 -1.79542 D17 2.42583 -0.00042 0.00195 -0.00265 -0.00070 2.42513 D18 2.74400 0.00166 -0.00049 0.05288 0.05229 2.79629 D19 0.63219 0.00114 -0.00053 0.05286 0.05222 0.68441 D20 -1.42665 0.00093 0.00120 0.04731 0.04842 -1.37823 D21 -0.53410 -0.00045 -0.00189 -0.04718 -0.04903 -0.58313 D22 1.56592 -0.00045 -0.00182 -0.04746 -0.04922 1.51670 D23 -2.59637 -0.00032 -0.00234 -0.04736 -0.04964 -2.64601 D24 -2.87984 -0.00248 -0.00081 -0.10065 -0.10152 -2.98136 D25 -0.77982 -0.00248 -0.00074 -0.10092 -0.10171 -0.88153 D26 1.34108 -0.00235 -0.00126 -0.10083 -0.10214 1.23895 D27 -0.29995 0.00010 0.00136 -0.00486 -0.00351 -0.30346 D28 1.77325 0.00037 0.00133 0.00521 0.00655 1.77980 D29 -2.46438 0.00048 0.00128 0.00568 0.00698 -2.45740 D30 1.85294 -0.00006 -0.00303 -0.00760 -0.01067 1.84227 D31 -2.35704 0.00021 -0.00307 0.00248 -0.00061 -2.35766 D32 -0.31148 0.00032 -0.00311 0.00294 -0.00019 -0.31167 D33 -2.36103 -0.00025 0.00056 -0.00898 -0.00845 -2.36948 D34 -0.28783 0.00001 0.00053 0.00110 0.00161 -0.28622 D35 1.75773 0.00013 0.00048 0.00156 0.00204 1.75976 D36 -1.03948 -0.00028 0.00251 -0.05528 -0.05275 -1.09224 D37 1.09692 -0.00039 0.00184 -0.05953 -0.05767 1.03925 D38 -3.10862 -0.00040 0.00205 -0.05843 -0.05636 3.11821 D39 -3.07195 -0.00063 0.00418 -0.05172 -0.04754 -3.11949 D40 -0.93555 -0.00074 0.00351 -0.05597 -0.05245 -0.98799 D41 1.14210 -0.00074 0.00372 -0.05487 -0.05114 1.09096 D42 1.05781 0.00022 0.00063 -0.04593 -0.04534 1.01247 D43 -3.08897 0.00010 -0.00005 -0.05019 -0.05025 -3.13922 D44 -1.01132 0.00010 0.00016 -0.04908 -0.04895 -1.06027 D45 -0.76114 -0.00037 -0.00248 -0.01520 -0.01773 -0.77887 D46 1.23665 -0.00028 -0.00180 -0.01807 -0.01980 1.21685 D47 -2.91959 -0.00017 0.00237 -0.01804 -0.01570 -2.93529 D48 0.19121 0.00012 -0.00244 0.00945 0.00702 0.19823 D49 -3.06511 -0.00020 -0.00024 -0.00393 -0.00419 -3.06930 D50 -1.85275 0.00031 -0.00221 0.00519 0.00301 -1.84973 D51 1.17412 -0.00002 -0.00000 -0.00819 -0.00820 1.16592 D52 2.31367 -0.00005 -0.00241 0.00193 -0.00045 2.31322 D53 -0.94265 -0.00037 -0.00020 -0.01145 -0.01167 -0.95432 Item Value Threshold Converged? Maximum Force 0.005759 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.167725 0.001800 NO RMS Displacement 0.031862 0.001200 NO Predicted change in Energy=-8.862809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078140 0.016741 -0.007328 2 6 0 -0.010423 0.052753 1.484719 3 7 0 1.235006 0.087145 2.155834 4 6 0 0.975075 0.297309 3.604987 5 6 0 -0.523823 -0.090512 3.748828 6 6 0 -1.035156 -0.046727 2.338590 7 1 0 -2.064271 -0.199837 2.049340 8 1 0 -0.593601 -1.097568 4.179834 9 1 0 -1.040312 0.580814 4.439227 10 6 0 1.231414 1.719567 4.088575 11 1 0 2.276272 2.004243 3.969402 12 1 0 0.598593 2.427364 3.549678 13 1 0 0.989537 1.772102 5.151172 14 8 0 1.844742 -0.526650 4.373353 15 1 0 1.841046 -1.399958 3.961514 16 6 0 2.382146 0.741718 1.544908 17 1 0 2.335327 0.619080 0.464556 18 1 0 2.430915 1.815221 1.759868 19 1 0 3.307722 0.278166 1.892087 20 1 0 0.302730 0.934465 -0.464299 21 1 0 0.507018 -0.815903 -0.410559 22 1 0 -1.113930 -0.107179 -0.322169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494017 0.000000 3 N 2.531518 1.415158 0.000000 4 C 3.773169 2.350862 1.487205 0.000000 5 C 3.784026 2.326004 2.379638 1.554925 0.000000 6 C 2.534411 1.337561 2.281438 2.400657 1.500717 7 H 2.867317 2.144969 3.313447 3.450336 2.296343 8 H 4.363452 2.987805 2.973874 2.176436 1.097632 9 H 4.584301 3.173112 3.261084 2.199572 1.092745 10 C 4.625037 3.331740 2.529881 1.523937 2.544145 11 H 5.030687 3.900120 2.836993 2.177047 3.503882 12 H 4.349870 3.205267 2.797222 2.163778 2.763907 13 H 5.552598 4.171205 3.445487 2.136799 2.779597 14 O 4.814885 3.481602 2.380318 1.423241 2.488042 15 H 4.630553 3.416551 2.416452 1.938487 2.711548 16 C 2.998006 2.490518 1.455207 2.534024 3.740927 17 H 2.531859 2.619924 2.086644 3.437461 4.411883 18 H 3.557088 3.023595 2.138512 2.797855 4.039587 19 H 3.891038 3.350648 2.098142 2.894069 4.273658 20 H 1.093665 2.161979 2.907265 4.173381 4.414092 21 H 1.094669 2.148113 2.816352 4.193201 4.346186 22 H 1.089653 2.123241 3.419908 4.466555 4.113578 6 7 8 9 10 6 C 0.000000 7 H 1.079901 0.000000 8 H 2.165506 2.740036 0.000000 9 H 2.192376 2.714677 1.756076 0.000000 10 C 3.364459 4.324828 3.357865 2.565240 0.000000 11 H 4.222746 5.233061 4.231038 3.639589 1.089481 12 H 3.202655 4.030391 3.774066 2.624320 1.091718 13 H 3.913839 4.778666 3.418307 2.458926 1.091044 14 O 3.558708 4.559411 2.511755 3.091012 2.345796 15 H 3.568985 4.510898 2.463049 3.529007 3.181074 16 C 3.595766 4.572921 4.379598 4.485108 2.958143 17 H 3.913497 4.747487 5.032772 5.214827 3.945023 18 H 3.976860 4.934668 4.846470 4.555451 2.621225 19 H 4.377843 5.395509 4.727235 5.048259 3.348619 20 H 3.257125 3.634242 5.147868 5.096410 4.712483 21 H 3.244650 3.611394 4.728891 5.278776 5.214936 22 H 2.662611 2.556519 4.638928 4.811409 5.319051 11 12 13 14 15 11 H 0.000000 12 H 1.780395 0.000000 13 H 1.762429 1.773975 0.000000 14 O 2.599002 3.310216 2.573060 0.000000 15 H 3.431919 4.044959 3.493181 0.965553 0.000000 16 C 2.735571 3.168843 4.000773 3.146055 3.274072 17 H 3.769100 3.975439 5.010487 4.102691 4.068113 18 H 2.222990 2.633541 3.685155 3.557845 3.941137 19 H 2.891102 3.834845 4.269363 2.990772 3.041342 20 H 4.969607 4.292819 5.718990 5.283516 5.234861 21 H 5.501595 5.119634 6.153328 4.975841 4.608229 22 H 5.862522 4.934354 6.157413 5.565755 5.362192 16 17 18 19 20 16 C 0.000000 17 H 1.088298 0.000000 18 H 1.095899 1.765708 0.000000 19 H 1.091835 1.760574 1.774489 0.000000 20 H 2.897936 2.256921 3.201846 3.874695 0.000000 21 H 3.125083 2.483489 3.915986 3.787230 1.763068 22 H 4.053290 3.611616 4.538329 4.960084 1.764129 21 22 21 H 0.000000 22 H 1.771320 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727441 -0.088364 -0.006912 2 6 0 1.298756 0.348602 -0.009473 3 7 0 0.259468 -0.563765 -0.309706 4 6 0 -1.039918 0.114552 -0.058193 5 6 0 -0.649058 1.619482 -0.043833 6 6 0 0.838838 1.594402 0.150297 7 1 0 1.460680 2.468513 0.274513 8 1 0 -0.930388 2.071918 -1.003495 9 1 0 -1.197954 2.162065 0.729735 10 6 0 -1.721023 -0.296562 1.241602 11 1 0 -1.977152 -1.355500 1.245676 12 1 0 -1.079806 -0.074882 2.096907 13 1 0 -2.646922 0.271894 1.341340 14 8 0 -1.962206 -0.216469 -1.090388 15 1 0 -1.485889 -0.142825 -1.927043 16 6 0 0.395318 -1.971920 0.031279 17 1 0 1.438785 -2.267077 -0.060661 18 1 0 0.069354 -2.201670 1.052041 19 1 0 -0.185323 -2.583725 -0.662014 20 1 0 2.941073 -0.810931 0.785780 21 1 0 3.000207 -0.556913 -0.957890 22 1 0 3.372581 0.776087 0.147561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4373817 1.4793978 1.1530084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 490.8610772649 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.60D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002340 -0.001207 -0.000032 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.655034850 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056809 0.000572651 -0.000024074 2 6 0.002314982 -0.000637029 0.002297138 3 7 -0.003981464 0.003341264 -0.001598782 4 6 0.001522037 -0.002655534 -0.002164342 5 6 0.000084429 -0.000085141 0.000099738 6 6 -0.001855339 0.000045062 0.000288856 7 1 -0.000023880 -0.000147233 0.000035422 8 1 -0.000143910 0.000095466 -0.000194993 9 1 -0.000117234 0.000015258 -0.000066101 10 6 -0.000088910 0.000112969 0.000627650 11 1 0.000037997 -0.000147847 0.000134199 12 1 -0.000033674 0.000041730 -0.000073490 13 1 -0.000103337 0.000382004 -0.000143262 14 8 0.000959377 0.000089654 -0.000184392 15 1 -0.000353261 -0.000303191 0.000441787 16 6 0.001080553 -0.001307696 0.000650255 17 1 0.001047864 -0.000941276 0.000328693 18 1 -0.000122573 0.000626434 -0.001446988 19 1 -0.000084739 0.000945763 0.000862376 20 1 -0.000094226 0.000064839 0.000104212 21 1 -0.000044665 0.000091110 0.000128728 22 1 0.000056782 -0.000199258 -0.000102630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981464 RMS 0.001032204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821151 RMS 0.000503514 Search for a local minimum. Step number 4 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.27D-03 DEPred=-8.86D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 8.4853D-01 8.4877D-01 Trust test= 1.43D+00 RLast= 2.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00450 0.00532 0.00680 0.00903 0.01379 Eigenvalues --- 0.01430 0.01498 0.01873 0.02493 0.04267 Eigenvalues --- 0.05293 0.05548 0.05901 0.05927 0.06922 Eigenvalues --- 0.07168 0.07421 0.07594 0.07821 0.08014 Eigenvalues --- 0.08109 0.09002 0.13316 0.15801 0.15915 Eigenvalues --- 0.15959 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.17148 0.18383 Eigenvalues --- 0.20928 0.24319 0.25151 0.26888 0.30030 Eigenvalues --- 0.31417 0.33284 0.33872 0.34056 0.34213 Eigenvalues --- 0.34350 0.34449 0.34578 0.34623 0.34672 Eigenvalues --- 0.34788 0.34849 0.34952 0.35976 0.36006 Eigenvalues --- 0.41520 0.42611 0.45073 0.54304 0.54345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.80274313D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.93969 -1.93969 Iteration 1 RMS(Cart)= 0.06670565 RMS(Int)= 0.00774401 Iteration 2 RMS(Cart)= 0.01005616 RMS(Int)= 0.00051807 Iteration 3 RMS(Cart)= 0.00015721 RMS(Int)= 0.00049984 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00049984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82328 -0.00011 -0.00482 0.00184 -0.00298 2.82030 R2 2.06673 -0.00002 0.00342 -0.00157 0.00185 2.06858 R3 2.06862 -0.00014 0.00002 -0.00086 -0.00083 2.06779 R4 2.05915 -0.00000 0.00037 -0.00024 0.00013 2.05928 R5 2.67426 -0.00153 -0.03605 0.00935 -0.02633 2.64793 R6 2.52762 0.00091 0.00365 0.00200 0.00549 2.53311 R7 2.81041 -0.00142 -0.03434 0.00206 -0.03174 2.77867 R8 2.74994 0.00105 -0.01926 0.01306 -0.00620 2.74374 R9 2.93838 0.00062 -0.00620 0.00929 0.00286 2.94124 R10 2.87982 0.00050 -0.00772 0.00634 -0.00138 2.87845 R11 2.68954 0.00063 -0.00114 0.00438 0.00324 2.69277 R12 2.83594 -0.00055 0.01262 -0.00669 0.00545 2.84139 R13 2.07422 -0.00015 0.00127 -0.00163 -0.00036 2.07386 R14 2.06499 0.00002 0.00048 -0.00025 0.00023 2.06522 R15 2.04072 0.00003 -0.00075 0.00062 -0.00013 2.04059 R16 2.05882 -0.00002 0.00075 0.00079 0.00154 2.06036 R17 2.06305 0.00008 -0.00070 0.00089 0.00020 2.06325 R18 2.06177 -0.00010 0.00252 -0.00212 0.00040 2.06218 R19 1.82463 0.00009 -0.00002 0.00035 0.00033 1.82496 R20 2.05659 -0.00027 0.00766 -0.00503 0.00263 2.05922 R21 2.07095 0.00033 0.00878 -0.00044 0.00835 2.07929 R22 2.06327 -0.00020 -0.00486 0.00131 -0.00355 2.05972 A1 1.96197 -0.00013 -0.00970 0.00348 -0.00622 1.95575 A2 1.94119 -0.00014 0.00372 -0.00431 -0.00059 1.94059 A3 1.91175 0.00020 -0.00099 0.00325 0.00226 1.91401 A4 1.87360 0.00013 0.00085 0.00051 0.00136 1.87496 A5 1.88151 0.00002 0.00688 -0.00180 0.00507 1.88658 A6 1.89146 -0.00008 -0.00036 -0.00128 -0.00164 1.88982 A7 2.11073 -0.00052 -0.01028 0.00265 -0.00803 2.10271 A8 2.21557 -0.00047 0.02569 -0.01413 0.01111 2.22668 A9 1.95336 0.00101 -0.01568 0.01353 -0.00153 1.95183 A10 1.88780 -0.00017 0.02903 -0.01084 0.01730 1.90510 A11 2.10087 0.00090 0.03575 0.00593 0.03998 2.14085 A12 2.07521 -0.00014 -0.00004 -0.00154 -0.00538 2.06983 A13 1.79607 0.00031 -0.00658 0.00425 -0.00174 1.79433 A14 1.99511 -0.00014 -0.01228 -0.01026 -0.02257 1.97254 A15 1.91500 0.00002 0.01541 -0.00430 0.01082 1.92582 A16 1.94504 -0.00007 0.00915 -0.00030 0.00819 1.95323 A17 1.97653 -0.00013 -0.00970 0.01166 0.00207 1.97860 A18 1.84025 0.00000 0.00347 -0.00088 0.00280 1.84305 A19 1.80724 0.00002 -0.00922 0.00696 -0.00256 1.80468 A20 1.90333 0.00001 0.00302 -0.00031 0.00285 1.90617 A21 1.93996 0.00017 -0.00137 0.00311 0.00168 1.94165 A22 1.95423 -0.00017 0.01985 -0.01638 0.00371 1.95793 A23 1.99846 -0.00004 -0.01144 0.00578 -0.00575 1.99270 A24 1.86034 0.00001 -0.00018 0.00066 0.00047 1.86081 A25 1.91880 -0.00106 0.00010 -0.00767 -0.00771 1.91109 A26 2.17687 0.00059 -0.00254 0.00579 0.00327 2.18015 A27 2.18006 0.00047 -0.00001 0.00424 0.00423 2.18429 A28 1.95031 -0.00019 -0.01098 0.00122 -0.00979 1.94052 A29 1.92936 -0.00009 -0.00666 0.00164 -0.00507 1.92430 A30 1.89305 0.00052 0.01455 -0.00042 0.01417 1.90721 A31 1.90976 0.00011 0.00226 -0.00233 -0.00019 1.90958 A32 1.88238 -0.00013 0.00345 0.00032 0.00381 1.88619 A33 1.89761 -0.00023 -0.00205 -0.00049 -0.00252 1.89509 A34 1.86608 0.00033 -0.00350 0.00617 0.00267 1.86875 A35 1.90938 0.00034 -0.01926 0.01320 -0.00616 1.90322 A36 1.97507 0.00100 -0.02041 0.01889 -0.00161 1.97346 A37 1.92175 -0.00020 -0.01393 0.00318 -0.01085 1.91090 A38 1.88285 -0.00055 0.02110 -0.01276 0.00825 1.89110 A39 1.87998 -0.00027 0.01745 -0.01139 0.00595 1.88593 A40 1.89209 -0.00039 0.01831 -0.01306 0.00516 1.89725 D1 -1.14887 0.00007 -0.04119 0.02402 -0.01726 -1.16613 D2 2.09028 -0.00021 -0.03649 -0.00526 -0.04167 2.04862 D3 0.95268 0.00005 -0.04418 0.02404 -0.02022 0.93246 D4 -2.09136 -0.00024 -0.03948 -0.00523 -0.04463 -2.13598 D5 3.04310 -0.00001 -0.04292 0.02184 -0.02116 3.02194 D6 -0.00094 -0.00029 -0.03822 -0.00743 -0.04556 -0.04650 D7 3.01387 0.00004 0.00712 -0.02251 -0.01484 2.99903 D8 0.54555 -0.00061 -0.07256 -0.01271 -0.08652 0.45903 D9 -0.21173 0.00022 0.00518 0.00133 0.00673 -0.20500 D10 -2.68005 -0.00044 -0.07450 0.01113 -0.06495 -2.74500 D11 3.05109 0.00010 -0.01931 0.03892 0.01937 3.07046 D12 0.03516 0.00010 0.00219 0.01884 0.02093 0.05609 D13 -0.00033 -0.00009 -0.01498 0.01222 -0.00290 -0.00323 D14 -3.01626 -0.00009 0.00652 -0.00786 -0.00134 -3.01760 D15 0.31646 -0.00033 0.00615 -0.01467 -0.00859 0.30787 D16 -1.79542 -0.00038 0.00601 -0.01159 -0.00548 -1.80089 D17 2.42513 -0.00030 -0.00137 -0.00078 -0.00190 2.42323 D18 2.79629 0.00078 0.10143 -0.02087 0.07960 2.87588 D19 0.68441 0.00073 0.10128 -0.01780 0.08271 0.76712 D20 -1.37823 0.00081 0.09391 -0.00699 0.08629 -1.29194 D21 -0.58313 -0.00105 -0.09510 -0.06312 -0.15787 -0.74100 D22 1.51670 -0.00085 -0.09547 -0.05764 -0.15278 1.36393 D23 -2.64601 -0.00080 -0.09629 -0.05910 -0.15506 -2.80107 D24 -2.98136 -0.00182 -0.19692 -0.04934 -0.24659 3.05524 D25 -0.88153 -0.00162 -0.19729 -0.04386 -0.24149 -1.12302 D26 1.23895 -0.00157 -0.19811 -0.04531 -0.24377 0.99518 D27 -0.30346 0.00016 -0.00680 0.01668 0.00969 -0.29377 D28 1.77980 -0.00002 0.01271 0.00126 0.01396 1.79376 D29 -2.45740 0.00010 0.01354 0.00371 0.01728 -2.44012 D30 1.84227 0.00014 -0.02070 0.00685 -0.01409 1.82818 D31 -2.35766 -0.00004 -0.00119 -0.00856 -0.00982 -2.36748 D32 -0.31167 0.00008 -0.00036 -0.00612 -0.00650 -0.31818 D33 -2.36948 0.00001 -0.01639 0.01347 -0.00321 -2.37269 D34 -0.28622 -0.00017 0.00312 -0.00194 0.00106 -0.28516 D35 1.75976 -0.00005 0.00395 0.00050 0.00438 1.76414 D36 -1.09224 0.00005 -0.10233 0.04160 -0.06060 -1.15284 D37 1.03925 -0.00001 -0.11185 0.04062 -0.07102 0.96823 D38 3.11821 -0.00002 -0.10932 0.04074 -0.06840 3.04980 D39 -3.11949 -0.00020 -0.09220 0.04313 -0.04920 3.11450 D40 -0.98799 -0.00026 -0.10173 0.04216 -0.05962 -1.04762 D41 1.09096 -0.00027 -0.09920 0.04228 -0.05700 1.03396 D42 1.01247 -0.00001 -0.08794 0.02960 -0.05847 0.95400 D43 -3.13922 -0.00006 -0.09747 0.02862 -0.06890 3.07506 D44 -1.06027 -0.00007 -0.09494 0.02874 -0.06628 -1.12655 D45 -0.77887 -0.00051 -0.03439 -0.03591 -0.07053 -0.84940 D46 1.21685 -0.00019 -0.03841 -0.02653 -0.06454 1.15231 D47 -2.93529 -0.00036 -0.03045 -0.02055 -0.05117 -2.98646 D48 0.19823 -0.00019 0.01362 -0.01930 -0.00549 0.19275 D49 -3.06930 -0.00018 -0.00813 0.00096 -0.00714 -3.07644 D50 -1.84973 -0.00013 0.00585 -0.01510 -0.00914 -1.85888 D51 1.16592 -0.00013 -0.01591 0.00516 -0.01080 1.15512 D52 2.31322 0.00001 -0.00088 -0.00753 -0.00832 2.30489 D53 -0.95432 0.00002 -0.02263 0.01273 -0.00998 -0.96429 Item Value Threshold Converged? Maximum Force 0.001821 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.386334 0.001800 NO RMS Displacement 0.072253 0.001200 NO Predicted change in Energy=-1.136921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092088 0.071489 0.000440 2 6 0 -0.028625 0.065057 1.491517 3 7 0 1.206932 0.116095 2.150473 4 6 0 0.977928 0.294472 3.591944 5 6 0 -0.514527 -0.115009 3.757470 6 6 0 -1.047878 -0.063493 2.352588 7 1 0 -2.076725 -0.232492 2.071611 8 1 0 -0.566843 -1.124928 4.183738 9 1 0 -1.031518 0.546629 4.456978 10 6 0 1.231762 1.720474 4.063376 11 1 0 2.285021 1.985483 3.967655 12 1 0 0.627003 2.422699 3.486122 13 1 0 0.955299 1.806639 5.115510 14 8 0 1.874304 -0.521895 4.340645 15 1 0 1.833760 -1.409101 3.961370 16 6 0 2.388273 0.714646 1.555274 17 1 0 2.450456 0.414641 0.509540 18 1 0 2.384050 1.814018 1.600633 19 1 0 3.278485 0.347173 2.065656 20 1 0 0.247540 1.022804 -0.421339 21 1 0 0.534396 -0.718099 -0.425474 22 1 0 -1.119117 -0.094944 -0.323608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492440 0.000000 3 N 2.512386 1.401225 0.000000 4 C 3.754138 2.340422 1.470407 0.000000 5 C 3.785302 2.324450 2.366278 1.556437 0.000000 6 C 2.542509 1.340465 2.270963 2.401673 1.503599 7 H 2.884603 2.149363 3.303050 3.452537 2.301388 8 H 4.376846 2.992290 2.969947 2.179733 1.097442 9 H 4.579194 3.167281 3.242836 2.202214 1.092866 10 C 4.580303 3.308087 2.496767 1.523208 2.551881 11 H 5.005279 3.895158 2.821177 2.170062 3.506239 12 H 4.265590 3.157020 2.727765 2.159560 2.795833 13 H 5.501972 4.139389 3.422382 2.146722 2.774417 14 O 4.801685 3.476087 2.376818 1.424955 2.492420 15 H 4.646504 3.426630 2.449180 1.941928 2.688996 16 C 2.997223 2.503483 1.451927 2.512696 3.736876 17 H 2.615620 2.689299 2.080419 3.418185 4.429526 18 H 3.424658 2.981907 2.137960 2.872545 4.095710 19 H 3.962560 3.368412 2.086126 2.761320 4.178850 20 H 1.094644 2.156981 2.890809 4.143715 4.397478 21 H 1.094227 2.145968 2.789926 4.166733 4.354420 22 H 1.089723 2.123547 3.402370 4.458788 4.125667 6 7 8 9 10 6 C 0.000000 7 H 1.079831 0.000000 8 H 2.170518 2.745408 0.000000 9 H 2.191112 2.718357 1.756328 0.000000 10 C 3.362453 4.327504 3.368350 2.579781 0.000000 11 H 4.232607 5.247783 4.225456 3.648174 1.090297 12 H 3.204883 4.044877 3.807571 2.685683 1.091822 13 H 3.891510 4.755686 3.432084 2.443099 1.091257 14 O 3.563937 4.565402 2.519418 3.098238 2.349033 15 H 3.564082 4.499721 2.427570 3.504330 3.188581 16 C 3.612249 4.593461 4.361831 4.488105 2.939351 17 H 3.982936 4.832620 4.997409 5.265343 3.977457 18 H 3.983543 4.930369 4.900776 4.629373 2.720592 19 H 4.355272 5.386494 4.630324 4.932984 3.172683 20 H 3.248511 3.632186 5.146135 5.065640 4.644147 21 H 3.263392 3.645436 4.756372 5.281095 5.155844 22 H 2.677329 2.583217 4.656398 4.824240 5.297924 11 12 13 14 15 11 H 0.000000 12 H 1.781027 0.000000 13 H 1.765706 1.772629 0.000000 14 O 2.568025 3.310076 2.620506 0.000000 15 H 3.424453 4.045345 3.527707 0.965727 0.000000 16 C 2.728602 3.122129 3.990130 3.090548 3.256852 17 H 3.801772 4.027073 5.038661 3.985777 3.952402 18 H 2.375290 2.648165 3.794172 3.636481 4.032914 19 H 2.699746 3.654571 4.102297 2.811152 2.960652 20 H 4.933695 4.167967 5.636667 5.263929 5.257223 21 H 5.447350 5.017347 6.103602 4.954769 4.627119 22 H 5.859289 4.888916 6.123987 5.558607 5.367265 16 17 18 19 20 16 C 0.000000 17 H 1.089692 0.000000 18 H 1.100315 1.775711 0.000000 19 H 1.089956 1.763996 1.779858 0.000000 20 H 2.929965 2.467638 3.046156 3.978473 0.000000 21 H 3.068058 2.414257 3.733356 3.856236 1.764383 22 H 4.060470 3.700765 4.429336 5.024237 1.768237 21 22 21 H 0.000000 22 H 1.769973 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715111 -0.122135 0.009812 2 6 0 1.298717 0.347602 -0.013706 3 7 0 0.256558 -0.550232 -0.280590 4 6 0 -1.030560 0.122491 -0.050659 5 6 0 -0.639924 1.629039 -0.065263 6 6 0 0.851777 1.604070 0.121860 7 1 0 1.480512 2.476297 0.221601 8 1 0 -0.929367 2.067909 -1.028588 9 1 0 -1.178463 2.185332 0.706016 10 6 0 -1.687592 -0.281664 1.262782 11 1 0 -1.980838 -1.331707 1.249898 12 1 0 -1.005113 -0.105730 2.096657 13 1 0 -2.585832 0.318783 1.415974 14 8 0 -1.962457 -0.229592 -1.069532 15 1 0 -1.513212 -0.114653 -1.916643 16 6 0 0.356833 -1.971917 -0.003376 17 1 0 1.341479 -2.325143 -0.308552 18 1 0 0.216065 -2.214748 1.060537 19 1 0 -0.390678 -2.509676 -0.586513 20 1 0 2.907803 -0.805382 0.843052 21 1 0 2.971932 -0.650484 -0.913348 22 1 0 3.383300 0.732650 0.111600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4318744 1.4952517 1.1602274 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 491.9153667997 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.57D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 0.001812 -0.004292 0.004701 Ang= 0.76 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.656301676 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696081 0.000388212 -0.000587776 2 6 -0.001722823 0.000217532 0.000389842 3 7 0.005098570 -0.001666975 -0.000903285 4 6 -0.001164625 -0.001218789 0.002386662 5 6 -0.000745592 0.000983667 -0.000435711 6 6 -0.000392899 -0.000216732 -0.000379429 7 1 0.000174588 0.000041168 0.000106359 8 1 -0.000102975 -0.000183710 -0.000188986 9 1 0.000299789 -0.000113327 0.000223572 10 6 -0.000054607 0.000743077 0.002228286 11 1 -0.000381090 0.000242415 0.000024501 12 1 -0.000153820 0.000036745 0.000164857 13 1 0.000426701 0.000056749 -0.000093446 14 8 0.000151164 0.000438433 -0.000472638 15 1 -0.000338389 -0.000174011 0.000488158 16 6 -0.002939991 0.001090046 -0.002231764 17 1 0.001549136 0.000325160 0.000467006 18 1 0.000803055 -0.001150906 -0.001444955 19 1 0.000173128 0.000478153 0.000548951 20 1 -0.000003281 -0.000482896 0.000135967 21 1 -0.000110081 -0.000048488 -0.000156172 22 1 0.000130121 0.000214471 -0.000269997 ------------------------------------------------------------------- Cartesian Forces: Max 0.005098570 RMS 0.001058757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004650166 RMS 0.000837231 Search for a local minimum. Step number 5 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.27D-03 DEPred=-1.14D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 1.4270D+00 1.7628D+00 Trust test= 1.11D+00 RLast= 5.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00431 0.00519 0.00549 0.00895 0.01377 Eigenvalues --- 0.01436 0.01499 0.01873 0.02431 0.04269 Eigenvalues --- 0.05342 0.05623 0.05837 0.05909 0.06892 Eigenvalues --- 0.07208 0.07420 0.07645 0.07847 0.08094 Eigenvalues --- 0.08162 0.08983 0.13463 0.15795 0.15930 Eigenvalues --- 0.15956 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16053 0.16137 0.17177 0.18781 Eigenvalues --- 0.21956 0.24389 0.25214 0.26873 0.30043 Eigenvalues --- 0.31434 0.33325 0.34045 0.34194 0.34345 Eigenvalues --- 0.34449 0.34535 0.34597 0.34624 0.34674 Eigenvalues --- 0.34813 0.34850 0.34971 0.35992 0.38078 Eigenvalues --- 0.41890 0.42614 0.45690 0.54266 0.54336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.36539340D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.83870 -2.00000 1.16130 Iteration 1 RMS(Cart)= 0.03648840 RMS(Int)= 0.00173634 Iteration 2 RMS(Cart)= 0.00178050 RMS(Int)= 0.00025776 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00025774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82030 0.00091 0.00038 0.00308 0.00346 2.82377 R2 2.06858 -0.00047 -0.00050 -0.00051 -0.00101 2.06757 R3 2.06779 0.00003 -0.00071 0.00099 0.00028 2.06807 R4 2.05928 -0.00008 -0.00011 -0.00020 -0.00030 2.05897 R5 2.64793 0.00267 -0.00050 0.00156 0.00089 2.64882 R6 2.53311 -0.00004 0.00242 -0.00244 0.00011 2.53322 R7 2.77867 0.00465 -0.00606 0.01492 0.00855 2.78722 R8 2.74374 0.00106 0.00633 -0.00758 -0.00124 2.74250 R9 2.94124 0.00039 0.00611 -0.00551 0.00068 2.94192 R10 2.87845 0.00170 0.00347 0.00210 0.00556 2.88401 R11 2.69277 -0.00026 0.00340 -0.00394 -0.00054 2.69224 R12 2.84139 -0.00005 -0.00299 0.00514 0.00241 2.84380 R13 2.07386 0.00010 -0.00106 0.00198 0.00092 2.07479 R14 2.06522 -0.00007 -0.00009 -0.00032 -0.00041 2.06481 R15 2.04059 -0.00020 0.00034 -0.00145 -0.00111 2.03947 R16 2.06036 -0.00031 0.00084 -0.00057 0.00027 2.06064 R17 2.06325 0.00002 0.00058 -0.00066 -0.00007 2.06317 R18 2.06218 -0.00019 -0.00117 0.00066 -0.00051 2.06166 R19 1.82496 -0.00002 0.00029 -0.00036 -0.00007 1.82489 R20 2.05922 -0.00045 -0.00238 0.00308 0.00070 2.05992 R21 2.07929 -0.00121 0.00174 -0.00196 -0.00022 2.07907 R22 2.05972 0.00024 -0.00007 0.00004 -0.00003 2.05969 A1 1.95575 -0.00008 0.00059 -0.00332 -0.00273 1.95301 A2 1.94059 0.00016 -0.00272 0.00575 0.00303 1.94362 A3 1.91401 0.00043 0.00249 0.00054 0.00302 1.91703 A4 1.87496 -0.00013 0.00063 -0.00256 -0.00193 1.87303 A5 1.88658 -0.00019 0.00014 -0.00005 0.00009 1.88667 A6 1.88982 -0.00021 -0.00116 -0.00048 -0.00164 1.88818 A7 2.10271 0.00039 -0.00058 0.00107 0.00052 2.10323 A8 2.22668 -0.00099 -0.00606 0.00630 0.00030 2.22698 A9 1.95183 0.00060 0.00810 -0.00780 -0.00010 1.95173 A10 1.90510 -0.00159 -0.00287 0.00414 0.00163 1.90673 A11 2.14085 -0.00152 0.01212 -0.01663 -0.00352 2.13733 A12 2.06983 0.00319 -0.00449 0.01434 0.01181 2.08164 A13 1.79433 -0.00026 0.00248 -0.00340 -0.00128 1.79305 A14 1.97254 0.00157 -0.01158 0.01775 0.00623 1.97877 A15 1.92582 -0.00038 -0.00015 0.00051 0.00047 1.92629 A16 1.95323 -0.00106 0.00139 -0.00271 -0.00102 1.95220 A17 1.97860 0.00066 0.00754 -0.00725 0.00022 1.97882 A18 1.84305 -0.00045 0.00027 -0.00428 -0.00419 1.83886 A19 1.80468 0.00082 0.00337 -0.00212 0.00137 1.80605 A20 1.90617 0.00009 0.00058 -0.00110 -0.00056 1.90562 A21 1.94165 -0.00066 0.00223 -0.00542 -0.00314 1.93851 A22 1.95793 -0.00060 -0.00878 0.00761 -0.00128 1.95665 A23 1.99270 0.00021 0.00202 0.00206 0.00415 1.99685 A24 1.86081 0.00013 0.00050 -0.00123 -0.00076 1.86006 A25 1.91109 0.00042 -0.00653 0.00778 0.00139 1.91248 A26 2.18015 -0.00018 0.00426 -0.00572 -0.00149 2.17865 A27 2.18429 -0.00027 0.00355 -0.00387 -0.00032 2.18397 A28 1.94052 0.00039 -0.00164 0.00192 0.00030 1.94082 A29 1.92430 -0.00001 -0.00026 -0.00071 -0.00094 1.92335 A30 1.90721 0.00015 0.00317 -0.00085 0.00230 1.90951 A31 1.90958 -0.00016 -0.00151 -0.00007 -0.00152 1.90805 A32 1.88619 -0.00031 0.00113 -0.00124 -0.00013 1.88606 A33 1.89509 -0.00007 -0.00088 0.00092 0.00002 1.89511 A34 1.86875 0.00028 0.00433 -0.00275 0.00158 1.87033 A35 1.90322 0.00177 0.00636 0.00562 0.01204 1.91526 A36 1.97346 0.00169 0.01087 -0.00300 0.00792 1.98139 A37 1.91090 -0.00066 -0.00076 -0.01161 -0.01224 1.89866 A38 1.89110 -0.00149 -0.00572 0.00249 -0.00324 1.88786 A39 1.88593 -0.00073 -0.00546 0.00295 -0.00237 1.88356 A40 1.89725 -0.00069 -0.00663 0.00396 -0.00256 1.89470 D1 -1.16613 0.00024 0.01019 0.01051 0.02070 -1.14543 D2 2.04862 0.00013 -0.01310 0.01886 0.00575 2.05437 D3 0.93246 0.00013 0.00949 0.00896 0.01846 0.95092 D4 -2.13598 0.00002 -0.01379 0.01732 0.00351 -2.13247 D5 3.02194 0.00024 0.00795 0.01236 0.02032 3.04226 D6 -0.04650 0.00013 -0.01533 0.02071 0.00537 -0.04113 D7 2.99903 0.00038 -0.01671 0.01658 -0.00040 2.99863 D8 0.45903 -0.00088 -0.02913 0.00757 -0.02087 0.43816 D9 -0.20500 0.00041 0.00255 0.00996 0.01237 -0.19263 D10 -2.74500 -0.00085 -0.00987 0.00094 -0.00810 -2.75310 D11 3.07046 -0.00016 0.02780 -0.02246 0.00557 3.07603 D12 0.05609 0.00010 0.01624 -0.00738 0.00899 0.06508 D13 -0.00323 -0.00027 0.00654 -0.01496 -0.00833 -0.01155 D14 -3.01760 0.00000 -0.00503 0.00011 -0.00490 -3.02250 D15 0.30787 -0.00031 -0.01089 0.00026 -0.01056 0.29731 D16 -1.80089 0.00032 -0.00819 -0.00354 -0.01175 -1.81264 D17 2.42323 0.00013 -0.00078 -0.00994 -0.01080 2.41242 D18 2.87588 -0.00088 0.00603 -0.00320 0.00325 2.87913 D19 0.76712 -0.00025 0.00873 -0.00699 0.00206 0.76918 D20 -1.29194 -0.00043 0.01614 -0.01339 0.00301 -1.28894 D21 -0.74100 -0.00113 -0.07547 -0.02294 -0.09856 -0.83956 D22 1.36393 -0.00068 -0.07097 -0.01782 -0.08882 1.27510 D23 -2.80107 -0.00090 -0.07240 -0.02307 -0.09554 -2.89660 D24 3.05524 -0.00079 -0.08891 -0.02813 -0.11702 2.93822 D25 -1.12302 -0.00034 -0.08441 -0.02300 -0.10729 -1.23030 D26 0.99518 -0.00055 -0.08584 -0.02825 -0.11400 0.88118 D27 -0.29377 -0.00021 0.01220 -0.00650 0.00576 -0.28801 D28 1.79376 -0.00043 0.00410 0.00066 0.00475 1.79851 D29 -2.44012 -0.00061 0.00639 -0.00475 0.00162 -2.43850 D30 1.82818 0.00096 0.00057 0.01122 0.01188 1.84006 D31 -2.36748 0.00074 -0.00753 0.01838 0.01087 -2.35661 D32 -0.31818 0.00056 -0.00524 0.01298 0.00775 -0.31043 D33 -2.37269 0.00007 0.00712 -0.00138 0.00588 -2.36681 D34 -0.28516 -0.00014 -0.00098 0.00578 0.00487 -0.28029 D35 1.76414 -0.00032 0.00131 0.00037 0.00174 1.76589 D36 -1.15284 0.00006 0.01044 0.01549 0.02584 -1.12700 D37 0.96823 0.00011 0.00740 0.01621 0.02347 0.99170 D38 3.04980 0.00011 0.00808 0.01638 0.02435 3.07415 D39 3.11450 0.00008 0.01394 0.01008 0.02410 3.13860 D40 -1.04762 0.00013 0.01090 0.01079 0.02173 -1.02589 D41 1.03396 0.00013 0.01158 0.01097 0.02261 1.05657 D42 0.95400 0.00021 0.00361 0.02355 0.02724 0.98123 D43 3.07506 0.00026 0.00057 0.02426 0.02487 3.09993 D44 -1.12655 0.00026 0.00125 0.02444 0.02574 -1.10080 D45 -0.84940 0.00017 -0.03857 -0.00563 -0.04410 -0.89351 D46 1.15231 0.00001 -0.03113 -0.01393 -0.04526 1.10705 D47 -2.98646 -0.00123 -0.02468 -0.02472 -0.04930 -3.03576 D48 0.19275 0.00047 -0.01276 0.01461 0.00181 0.19455 D49 -3.07644 0.00020 -0.00112 -0.00067 -0.00174 -3.07818 D50 -1.85888 0.00017 -0.01117 0.01349 0.00228 -1.85659 D51 1.15512 -0.00010 0.00047 -0.00179 -0.00126 1.15386 D52 2.30489 0.00031 -0.00646 0.00768 0.00116 2.30605 D53 -0.96429 0.00005 0.00518 -0.00760 -0.00239 -0.96668 Item Value Threshold Converged? Maximum Force 0.004650 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.221362 0.001800 NO RMS Displacement 0.036486 0.001200 NO Predicted change in Energy=-2.319855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094722 0.076799 -0.004930 2 6 0 -0.028564 0.064031 1.487824 3 7 0 1.207613 0.124502 2.145822 4 6 0 0.980211 0.294865 3.593126 5 6 0 -0.512705 -0.115146 3.756535 6 6 0 -1.046679 -0.063076 2.350544 7 1 0 -2.074719 -0.233776 2.069908 8 1 0 -0.564744 -1.126318 4.181121 9 1 0 -1.026621 0.544879 4.459486 10 6 0 1.235455 1.717607 4.082813 11 1 0 2.284217 1.992554 3.966333 12 1 0 0.613220 2.423978 3.529771 13 1 0 0.983121 1.787202 5.141931 14 8 0 1.876557 -0.526386 4.335956 15 1 0 1.805963 -1.420816 3.978792 16 6 0 2.385330 0.716019 1.538149 17 1 0 2.511111 0.329610 0.526663 18 1 0 2.346713 1.814181 1.483493 19 1 0 3.261858 0.428193 2.118516 20 1 0 0.254527 1.026628 -0.420781 21 1 0 0.523604 -0.715450 -0.438137 22 1 0 -1.122859 -0.077723 -0.330817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494274 0.000000 3 N 2.514774 1.401696 0.000000 4 C 3.761521 2.345892 1.474931 0.000000 5 C 3.789482 2.326703 2.368822 1.556795 0.000000 6 C 2.544414 1.340522 2.271327 2.404249 1.504875 7 H 2.884752 2.148083 3.302700 3.454310 2.301885 8 H 4.380803 2.993037 2.974599 2.179996 1.097930 9 H 4.584599 3.171452 3.243695 2.200105 1.092649 10 C 4.601224 3.326563 2.508125 1.526151 2.553723 11 H 5.010030 3.900150 2.821872 2.172985 3.508445 12 H 4.301690 3.186030 2.748856 2.161439 2.786804 13 H 5.529683 4.164771 3.433895 2.150784 2.788502 14 O 4.805524 3.477058 2.380720 1.424670 2.492673 15 H 4.661062 3.431499 2.470993 1.942721 2.670280 16 C 2.990042 2.500901 1.451268 2.524809 3.743084 17 H 2.671492 2.728426 2.088745 3.427544 4.446723 18 H 3.345819 2.950421 2.142719 2.937039 4.131016 19 H 3.987372 3.370054 2.076752 2.719957 4.150380 20 H 1.094112 2.156271 2.882648 4.144098 4.397984 21 H 1.094374 2.149838 2.801826 4.180946 4.362290 22 H 1.089561 2.127212 3.406719 4.467556 4.132812 6 7 8 9 10 6 C 0.000000 7 H 1.079242 0.000000 8 H 2.171119 2.744791 0.000000 9 H 2.194914 2.723031 1.756051 0.000000 10 C 3.373384 4.337849 3.367237 2.575686 0.000000 11 H 4.234531 5.249124 4.229666 3.647000 1.090443 12 H 3.214230 4.052145 3.796901 2.661665 1.091784 13 H 3.916050 4.782475 3.436224 2.459300 1.090984 14 O 3.563961 4.564337 2.518698 3.096984 2.347466 15 H 3.554183 4.484707 2.397482 3.481172 3.191551 16 C 3.611877 4.590960 4.368346 4.494987 2.966598 17 H 4.017289 4.871226 4.993563 5.294241 4.024927 18 H 3.973786 4.907859 4.939667 4.674082 2.828548 19 H 4.342657 5.377697 4.616679 4.887209 3.102799 20 H 3.249743 3.635593 5.146249 5.068573 4.660690 21 H 3.266209 3.643292 4.763492 5.289455 5.183192 22 H 2.682483 2.587251 4.665686 4.831552 5.316482 11 12 13 14 15 11 H 0.000000 12 H 1.780153 0.000000 13 H 1.765517 1.772391 0.000000 14 O 2.578346 3.309169 2.607779 0.000000 15 H 3.446735 4.050518 3.510177 0.965689 0.000000 16 C 2.745149 3.166079 4.012588 3.103248 3.295219 17 H 3.827297 4.123958 5.075434 3.955515 3.934262 18 H 2.490024 2.750292 3.904392 3.719657 4.121181 19 H 2.611022 3.604176 4.022510 2.783401 2.999849 20 H 4.929445 4.205723 5.661544 5.260169 5.268128 21 H 5.461905 5.060467 6.132828 4.965701 4.653090 22 H 5.861716 4.916972 6.153378 5.565659 5.380950 16 17 18 19 20 16 C 0.000000 17 H 1.090063 0.000000 18 H 1.100198 1.773838 0.000000 19 H 1.089941 1.762764 1.778118 0.000000 20 H 2.911049 2.544731 2.936621 3.981230 0.000000 21 H 3.069338 2.444007 3.662707 3.916941 1.762821 22 H 4.053449 3.755919 4.348442 5.047863 1.767732 21 22 21 H 0.000000 22 H 1.768913 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720026 -0.106997 0.013979 2 6 0 1.299173 0.354708 -0.015310 3 7 0 0.261650 -0.551698 -0.273627 4 6 0 -1.034305 0.116295 -0.050674 5 6 0 -0.649694 1.624769 -0.064433 6 6 0 0.843402 1.607792 0.122724 7 1 0 1.466985 2.483131 0.221158 8 1 0 -0.940342 2.062419 -1.028505 9 1 0 -1.195035 2.176200 0.705248 10 6 0 -1.705859 -0.286807 1.259158 11 1 0 -1.973300 -1.343941 1.256179 12 1 0 -1.041191 -0.084681 2.101390 13 1 0 -2.620464 0.293138 1.391095 14 8 0 -1.958763 -0.240746 -1.074190 15 1 0 -1.520516 -0.085920 -1.920667 16 6 0 0.383321 -1.972433 -0.003653 17 1 0 1.323964 -2.344994 -0.409397 18 1 0 0.349781 -2.220298 1.067736 19 1 0 -0.429624 -2.496131 -0.506478 20 1 0 2.908137 -0.796264 0.842595 21 1 0 2.989133 -0.627580 -0.910266 22 1 0 3.384633 0.748821 0.128075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4303972 1.4881304 1.1554742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 491.2765038928 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.67D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000098 0.000648 -0.002949 Ang= -0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.656819760 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147063 0.000035788 0.000173475 2 6 -0.001308285 0.001083006 0.000754607 3 7 0.003308475 -0.001743990 -0.000914199 4 6 -0.000425586 -0.000237639 0.001418954 5 6 -0.000198398 0.000693737 -0.001076712 6 6 -0.000278505 -0.000530368 0.000161233 7 1 -0.000275075 -0.000012184 0.000134986 8 1 -0.000119179 0.000023619 -0.000265258 9 1 -0.000085196 -0.000041410 0.000010569 10 6 -0.000025872 -0.000110211 -0.000006063 11 1 -0.000240260 0.000105059 -0.000098587 12 1 -0.000050952 0.000055261 -0.000001858 13 1 0.000204644 -0.000296075 -0.000032507 14 8 -0.000145007 0.000377915 -0.000673012 15 1 -0.000001195 -0.000118709 0.000247240 16 6 -0.001452021 0.000966983 0.000020646 17 1 0.000530542 -0.000098594 0.000493091 18 1 0.000251361 -0.000530070 -0.000530286 19 1 0.000476959 0.000413432 -0.000046454 20 1 0.000075054 -0.000173691 0.000033880 21 1 -0.000053442 -0.000059264 0.000173638 22 1 -0.000041002 0.000197404 0.000022616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003308475 RMS 0.000656813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001440402 RMS 0.000339554 Search for a local minimum. Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -5.18D-04 DEPred=-2.32D-04 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 2.4000D+00 8.5128D-01 Trust test= 2.23D+00 RLast= 2.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00337 0.00456 0.00535 0.00865 0.01360 Eigenvalues --- 0.01434 0.01479 0.01805 0.02327 0.04265 Eigenvalues --- 0.05328 0.05625 0.05823 0.05917 0.07012 Eigenvalues --- 0.07211 0.07391 0.07583 0.07839 0.08094 Eigenvalues --- 0.08151 0.09008 0.13447 0.15705 0.15801 Eigenvalues --- 0.15951 0.15972 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16306 0.16954 0.18754 Eigenvalues --- 0.21221 0.24141 0.25021 0.26827 0.29803 Eigenvalues --- 0.30595 0.33326 0.33936 0.34095 0.34199 Eigenvalues --- 0.34347 0.34450 0.34580 0.34624 0.34672 Eigenvalues --- 0.34795 0.34851 0.35014 0.35084 0.36068 Eigenvalues --- 0.41547 0.42615 0.44161 0.54273 0.54334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-3.27004465D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.76629 -0.56148 -0.71257 0.50775 Iteration 1 RMS(Cart)= 0.03059496 RMS(Int)= 0.00115546 Iteration 2 RMS(Cart)= 0.00118896 RMS(Int)= 0.00016025 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00016024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82377 -0.00039 0.00331 -0.00367 -0.00036 2.82340 R2 2.06757 -0.00014 -0.00129 0.00054 -0.00074 2.06683 R3 2.06807 -0.00006 0.00004 -0.00003 0.00001 2.06808 R4 2.05897 0.00000 -0.00030 0.00020 -0.00010 2.05887 R5 2.64882 0.00144 0.00473 -0.00130 0.00332 2.65214 R6 2.53322 -0.00010 0.00025 -0.00051 -0.00018 2.53304 R7 2.78722 0.00073 0.00904 -0.00389 0.00496 2.79217 R8 2.74250 0.00018 0.00282 -0.00288 -0.00006 2.74244 R9 2.94192 0.00035 0.00273 -0.00255 0.00022 2.94214 R10 2.88401 -0.00029 0.00600 -0.00606 -0.00006 2.88395 R11 2.69224 -0.00046 0.00055 -0.00259 -0.00204 2.69020 R12 2.84380 -0.00091 -0.00034 -0.00278 -0.00296 2.84085 R13 2.07479 -0.00012 0.00030 -0.00011 0.00019 2.07498 R14 2.06481 0.00002 -0.00039 0.00027 -0.00012 2.06469 R15 2.03947 0.00023 -0.00068 0.00098 0.00030 2.03977 R16 2.06064 -0.00019 0.00033 -0.00083 -0.00050 2.06014 R17 2.06317 0.00007 0.00017 -0.00003 0.00013 2.06331 R18 2.06166 -0.00010 -0.00097 0.00057 -0.00041 2.06126 R19 1.82489 0.00002 0.00002 -0.00003 -0.00001 1.82488 R20 2.05992 -0.00036 -0.00093 0.00071 -0.00022 2.05971 R21 2.07907 -0.00051 -0.00076 -0.00004 -0.00079 2.07828 R22 2.05969 0.00025 0.00052 0.00022 0.00074 2.06043 A1 1.95301 0.00005 -0.00083 -0.00039 -0.00122 1.95180 A2 1.94362 -0.00023 0.00122 -0.00119 0.00003 1.94365 A3 1.91703 0.00002 0.00304 -0.00228 0.00076 1.91779 A4 1.87303 0.00006 -0.00142 0.00075 -0.00067 1.87236 A5 1.88667 -0.00002 -0.00069 0.00127 0.00057 1.88725 A6 1.88818 0.00013 -0.00150 0.00207 0.00057 1.88875 A7 2.10323 -0.00022 0.00145 -0.00341 -0.00194 2.10129 A8 2.22698 -0.00058 -0.00422 0.00184 -0.00235 2.22464 A9 1.95173 0.00080 0.00371 0.00087 0.00433 1.95606 A10 1.90673 -0.00115 -0.00281 -0.00349 -0.00604 1.90069 A11 2.13733 0.00007 -0.00387 -0.00185 -0.00510 2.13222 A12 2.08164 0.00092 0.00796 -0.00459 0.00458 2.08622 A13 1.79305 0.00012 0.00038 0.00073 0.00089 1.79394 A14 1.97877 0.00022 0.00336 -0.00249 0.00089 1.97966 A15 1.92629 -0.00027 -0.00146 0.00023 -0.00114 1.92514 A16 1.95220 -0.00041 -0.00150 -0.00030 -0.00160 1.95060 A17 1.97882 0.00034 0.00313 0.00003 0.00313 1.98195 A18 1.83886 0.00001 -0.00354 0.00165 -0.00198 1.83688 A19 1.80605 0.00060 0.00294 -0.00135 0.00165 1.80770 A20 1.90562 -0.00007 -0.00063 0.00129 0.00063 1.90625 A21 1.93851 -0.00012 -0.00170 0.00111 -0.00057 1.93793 A22 1.95665 -0.00029 -0.00542 0.00304 -0.00244 1.95421 A23 1.99685 -0.00024 0.00500 -0.00406 0.00099 1.99784 A24 1.86006 0.00010 -0.00044 0.00020 -0.00024 1.85981 A25 1.91248 -0.00036 -0.00054 -0.00145 -0.00192 1.91056 A26 2.17865 0.00038 0.00019 0.00202 0.00220 2.18085 A27 2.18397 -0.00001 0.00063 -0.00083 -0.00021 2.18376 A28 1.94082 0.00018 0.00110 0.00003 0.00113 1.94196 A29 1.92335 0.00007 -0.00002 0.00023 0.00023 1.92359 A30 1.90951 -0.00037 0.00086 -0.00342 -0.00257 1.90694 A31 1.90805 -0.00011 -0.00180 0.00037 -0.00139 1.90666 A32 1.88606 0.00005 -0.00022 0.00066 0.00042 1.88647 A33 1.89511 0.00018 0.00004 0.00219 0.00222 1.89733 A34 1.87033 0.00036 0.00267 0.00055 0.00323 1.87356 A35 1.91526 0.00022 0.01301 -0.00831 0.00467 1.91993 A36 1.98139 0.00050 0.01108 -0.00476 0.00630 1.98768 A37 1.89866 0.00056 -0.00795 0.00616 -0.00171 1.89696 A38 1.88786 -0.00036 -0.00632 0.00412 -0.00231 1.88555 A39 1.88356 -0.00052 -0.00517 0.00007 -0.00501 1.87855 A40 1.89470 -0.00047 -0.00569 0.00300 -0.00262 1.89208 D1 -1.14543 0.00015 0.02311 0.00125 0.02436 -1.12107 D2 2.05437 0.00017 0.00543 0.01771 0.02314 2.07751 D3 0.95092 0.00010 0.02157 0.00112 0.02269 0.97361 D4 -2.13247 0.00012 0.00389 0.01758 0.02147 -2.11100 D5 3.04226 0.00013 0.02247 0.00144 0.02392 3.06618 D6 -0.04113 0.00015 0.00479 0.01791 0.02270 -0.01844 D7 2.99863 0.00006 -0.00521 0.00174 -0.00369 2.99494 D8 0.43816 0.00006 -0.01472 0.01975 0.00540 0.44356 D9 -0.19263 0.00001 0.00950 -0.01225 -0.00282 -0.19545 D10 -2.75310 0.00001 -0.00000 0.00576 0.00627 -2.74683 D11 3.07603 0.00007 0.01329 -0.01075 0.00262 3.07864 D12 0.06508 0.00002 0.01060 -0.00854 0.00211 0.06719 D13 -0.01155 0.00011 -0.00305 0.00466 0.00164 -0.00992 D14 -3.02250 0.00006 -0.00574 0.00687 0.00113 -3.02137 D15 0.29731 -0.00018 -0.01146 0.01407 0.00265 0.29996 D16 -1.81264 0.00012 -0.01170 0.01527 0.00355 -1.80909 D17 2.41242 0.00016 -0.00831 0.01463 0.00627 2.41869 D18 2.87913 -0.00048 -0.00776 -0.00224 -0.00974 2.86939 D19 0.76918 -0.00017 -0.00799 -0.00104 -0.00884 0.76035 D20 -1.28894 -0.00014 -0.00461 -0.00168 -0.00612 -1.29506 D21 -0.83956 -0.00079 -0.08296 -0.01522 -0.09835 -0.93791 D22 1.27510 -0.00076 -0.07436 -0.01920 -0.09357 1.18153 D23 -2.89660 -0.00062 -0.07976 -0.01414 -0.09398 -2.99058 D24 2.93822 -0.00012 -0.08863 0.00403 -0.08459 2.85363 D25 -1.23030 -0.00008 -0.08003 0.00005 -0.07981 -1.31011 D26 0.88118 0.00006 -0.08542 0.00512 -0.08022 0.80096 D27 -0.28801 -0.00011 0.00818 -0.01127 -0.00303 -0.29104 D28 1.79851 -0.00015 0.00317 -0.00785 -0.00467 1.79383 D29 -2.43850 -0.00013 0.00124 -0.00617 -0.00493 -2.44343 D30 1.84006 0.00002 0.01164 -0.01396 -0.00225 1.83781 D31 -2.35661 -0.00002 0.00663 -0.01054 -0.00390 -2.36050 D32 -0.31043 -0.00001 0.00470 -0.00886 -0.00415 -0.31458 D33 -2.36681 -0.00002 0.00814 -0.01201 -0.00377 -2.37058 D34 -0.28029 -0.00007 0.00313 -0.00859 -0.00542 -0.28572 D35 1.76589 -0.00005 0.00120 -0.00691 -0.00567 1.76021 D36 -1.12700 0.00014 0.03418 -0.00297 0.03115 -1.09585 D37 0.99170 0.00017 0.03272 -0.00232 0.03031 1.02201 D38 3.07415 0.00021 0.03326 -0.00161 0.03158 3.10573 D39 3.13860 0.00012 0.03253 -0.00206 0.03052 -3.11406 D40 -1.02589 0.00015 0.03107 -0.00142 0.02969 -0.99620 D41 1.05657 0.00019 0.03162 -0.00070 0.03096 1.08752 D42 0.98123 -0.00006 0.03192 -0.00302 0.02894 1.01017 D43 3.09993 -0.00003 0.03046 -0.00238 0.02810 3.12803 D44 -1.10080 0.00000 0.03101 -0.00166 0.02937 -1.07143 D45 -0.89351 -0.00013 -0.03924 0.00526 -0.03391 -0.92742 D46 1.10705 0.00005 -0.03785 0.00633 -0.03165 1.07540 D47 -3.03576 -0.00025 -0.04029 0.00711 -0.03312 -3.06889 D48 0.19455 -0.00005 -0.00330 0.00422 0.00086 0.19542 D49 -3.07818 0.00004 -0.00067 0.00226 0.00160 -3.07658 D50 -1.85659 -0.00018 -0.00165 0.00201 0.00034 -1.85626 D51 1.15386 -0.00009 0.00098 0.00006 0.00107 1.15493 D52 2.30605 0.00009 -0.00059 0.00243 0.00182 2.30787 D53 -0.96668 0.00017 0.00205 0.00048 0.00255 -0.96413 Item Value Threshold Converged? Maximum Force 0.001440 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.162908 0.001800 NO RMS Displacement 0.030597 0.001200 NO Predicted change in Energy=-1.725961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095850 0.085041 -0.003493 2 6 0 -0.027314 0.065431 1.488887 3 7 0 1.212906 0.119812 2.143545 4 6 0 0.981979 0.289851 3.593003 5 6 0 -0.511789 -0.118403 3.754123 6 6 0 -1.046454 -0.061668 2.350251 7 1 0 -2.075453 -0.228883 2.070431 8 1 0 -0.566355 -1.131594 4.173817 9 1 0 -1.024094 0.539220 4.460394 10 6 0 1.236122 1.711905 4.085161 11 1 0 2.278144 1.999161 3.943167 12 1 0 0.593070 2.415837 3.553080 13 1 0 1.011225 1.769361 5.150946 14 8 0 1.878921 -0.529161 4.335516 15 1 0 1.790390 -1.430468 4.000322 16 6 0 2.384428 0.718284 1.530800 17 1 0 2.564208 0.270065 0.553677 18 1 0 2.309875 1.807379 1.397286 19 1 0 3.252292 0.506646 2.155976 20 1 0 0.278285 1.026594 -0.415467 21 1 0 0.501389 -0.721115 -0.440621 22 1 0 -1.128036 -0.040938 -0.328682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494081 0.000000 3 N 2.514721 1.403453 0.000000 4 C 3.760112 2.344428 1.477555 0.000000 5 C 3.786036 2.323748 2.371768 1.556911 0.000000 6 C 2.542691 1.340428 2.276042 2.404691 1.503311 7 H 2.884187 2.149346 3.307604 3.454736 2.300450 8 H 4.376241 2.988692 2.975532 2.180639 1.098033 9 H 4.581943 3.169843 3.247748 2.199746 1.092585 10 C 4.597599 3.323821 2.511010 1.526121 2.552412 11 H 4.987567 3.883032 2.811640 2.173568 3.507640 12 H 4.307717 3.189071 2.764546 2.161633 2.771913 13 H 5.534509 4.170446 3.436008 2.148719 2.798989 14 O 4.806657 3.477149 2.381066 1.423591 2.494441 15 H 4.678162 3.442248 2.486861 1.943948 2.661232 16 C 2.984431 2.498894 1.451236 2.530434 3.745835 17 H 2.724074 2.762694 2.091954 3.426564 4.455953 18 H 3.273552 2.916372 2.146654 2.981169 4.150314 19 H 4.006383 3.375721 2.075786 2.695620 4.136794 20 H 1.093719 2.154945 2.871291 4.135917 4.395534 21 H 1.094379 2.149694 2.809151 4.186066 4.357255 22 H 1.089508 2.127548 3.408483 4.465557 4.129777 6 7 8 9 10 6 C 0.000000 7 H 1.079398 0.000000 8 H 2.168094 2.741623 0.000000 9 H 2.194145 2.721629 1.755924 0.000000 10 C 3.371294 4.335012 3.367828 2.573824 0.000000 11 H 4.223428 5.236901 4.236272 3.647428 1.090178 12 H 3.205131 4.039036 3.783364 2.638206 1.091854 13 H 3.928181 4.796888 3.443702 2.476416 1.090770 14 O 3.566180 4.567040 2.523578 3.095889 2.344834 15 H 3.555844 4.484755 2.381947 3.465928 3.192008 16 C 3.612585 4.591172 4.372036 4.498067 2.971640 17 H 4.046554 4.906724 4.987031 5.311383 4.039070 18 H 3.958083 4.881659 4.961792 4.701724 2.895985 19 H 4.340500 5.378958 4.619261 4.857868 3.039629 20 H 3.253989 3.646368 5.141276 5.070281 4.652177 21 H 3.258781 3.631500 4.754115 5.285404 5.190580 22 H 2.680255 2.586245 4.666638 4.825209 5.305065 11 12 13 14 15 11 H 0.000000 12 H 1.779118 0.000000 13 H 1.765396 1.773685 0.000000 14 O 2.589542 3.307360 2.588635 0.000000 15 H 3.464610 4.053105 3.488544 0.965684 0.000000 16 C 2.733396 3.190653 4.011970 3.110962 3.326943 17 H 3.815789 4.181643 5.078831 3.925644 3.920455 18 H 2.553291 2.822249 3.972141 3.778668 4.186802 19 H 2.524009 3.559266 3.947997 2.776587 3.048144 20 H 4.893160 4.216451 5.663379 5.249214 5.274733 21 H 5.456589 5.079225 6.142315 4.974527 4.678320 22 H 5.832046 4.905714 6.154669 5.570897 5.402618 16 17 18 19 20 16 C 0.000000 17 H 1.089950 0.000000 18 H 1.099779 1.771918 0.000000 19 H 1.090332 1.759770 1.776420 0.000000 20 H 2.884241 2.595576 2.832500 3.965776 0.000000 21 H 3.082889 2.495253 3.611344 3.977082 1.762071 22 H 4.046170 3.808929 4.267842 5.065634 1.767738 21 22 21 H 0.000000 22 H 1.769236 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718282 -0.100260 0.013692 2 6 0 1.296397 0.357504 -0.017526 3 7 0 0.262413 -0.554465 -0.279957 4 6 0 -1.035138 0.114324 -0.051372 5 6 0 -0.651823 1.623264 -0.063279 6 6 0 0.839791 1.609861 0.123401 7 1 0 1.460918 2.486886 0.224038 8 1 0 -0.941214 2.062127 -1.027296 9 1 0 -1.199242 2.173038 0.706021 10 6 0 -1.703111 -0.289426 1.260056 11 1 0 -1.942934 -1.352845 1.270641 12 1 0 -1.048513 -0.059741 2.103200 13 1 0 -2.633014 0.268610 1.376906 14 8 0 -1.962380 -0.245218 -1.069981 15 1 0 -1.541456 -0.063147 -1.919816 16 6 0 0.394580 -1.972945 -0.003313 17 1 0 1.289629 -2.365161 -0.486061 18 1 0 0.452126 -2.214224 1.068128 19 1 0 -0.464509 -2.493184 -0.427743 20 1 0 2.899606 -0.809012 0.826719 21 1 0 2.997332 -0.598313 -0.919978 22 1 0 3.379545 0.754043 0.154846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4289296 1.4883684 1.1549176 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 491.1794294783 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.76D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000256 -0.001070 -0.001244 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.657018588 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089088 -0.000116392 0.000105706 2 6 -0.000684595 0.000889752 -0.000179394 3 7 0.000425135 -0.001446674 -0.000399057 4 6 0.000524324 0.000206036 0.000613847 5 6 0.000175290 0.000113430 -0.000204948 6 6 0.000511929 -0.000177978 0.000059482 7 1 -0.000102196 0.000109395 0.000025926 8 1 -0.000015620 -0.000011045 -0.000039954 9 1 -0.000092561 -0.000009278 0.000071893 10 6 -0.000270194 -0.000109103 -0.000473352 11 1 -0.000004296 0.000039993 -0.000003453 12 1 0.000028720 0.000012690 0.000000047 13 1 0.000018894 -0.000059504 0.000038637 14 8 -0.000350471 0.000066920 -0.000148383 15 1 0.000149220 0.000041847 -0.000063191 16 6 -0.000254832 0.000735405 0.000635034 17 1 0.000056226 -0.000338055 0.000006357 18 1 -0.000237667 -0.000073037 0.000073916 19 1 -0.000011503 0.000050241 -0.000152735 20 1 0.000066068 0.000013371 -0.000119149 21 1 0.000021424 -0.000069415 0.000156299 22 1 -0.000042382 0.000131399 -0.000003528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446674 RMS 0.000317556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444251 RMS 0.000140768 Search for a local minimum. Step number 7 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.99D-04 DEPred=-1.73D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 2.4000D+00 7.5118D-01 Trust test= 1.15D+00 RLast= 2.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00312 0.00451 0.00569 0.00843 0.01345 Eigenvalues --- 0.01445 0.01466 0.01717 0.02248 0.04284 Eigenvalues --- 0.05334 0.05623 0.05832 0.05912 0.07016 Eigenvalues --- 0.07220 0.07388 0.07525 0.07864 0.08081 Eigenvalues --- 0.08185 0.09014 0.13384 0.15644 0.15799 Eigenvalues --- 0.15966 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16027 0.16073 0.16273 0.17077 0.18759 Eigenvalues --- 0.21296 0.24406 0.25167 0.27099 0.29825 Eigenvalues --- 0.30783 0.33290 0.33924 0.34087 0.34202 Eigenvalues --- 0.34347 0.34455 0.34594 0.34624 0.34675 Eigenvalues --- 0.34790 0.34852 0.34970 0.35121 0.36067 Eigenvalues --- 0.41439 0.42615 0.44662 0.54316 0.54357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-6.25011659D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31717 -0.31393 -0.00319 -0.05282 0.05277 Iteration 1 RMS(Cart)= 0.01177323 RMS(Int)= 0.00010610 Iteration 2 RMS(Cart)= 0.00011791 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82340 -0.00015 0.00003 -0.00002 0.00001 2.82341 R2 2.06683 0.00008 -0.00033 0.00031 -0.00002 2.06681 R3 2.06808 0.00000 0.00000 0.00005 0.00006 2.06813 R4 2.05887 0.00003 -0.00004 0.00008 0.00003 2.05891 R5 2.65214 0.00012 0.00204 -0.00031 0.00172 2.65386 R6 2.53304 -0.00021 -0.00016 -0.00040 -0.00054 2.53250 R7 2.79217 -0.00019 0.00253 -0.00010 0.00241 2.79459 R8 2.74244 -0.00044 0.00050 -0.00064 -0.00014 2.74230 R9 2.94214 -0.00017 0.00024 -0.00122 -0.00098 2.94115 R10 2.88395 -0.00029 0.00021 -0.00046 -0.00025 2.88370 R11 2.69020 -0.00030 -0.00062 -0.00050 -0.00112 2.68908 R12 2.84085 -0.00002 -0.00127 0.00046 -0.00080 2.84004 R13 2.07498 -0.00000 0.00003 0.00010 0.00013 2.07512 R14 2.06469 0.00008 -0.00005 0.00026 0.00021 2.06490 R15 2.03977 0.00007 0.00011 0.00001 0.00012 2.03989 R16 2.06014 0.00001 -0.00018 0.00004 -0.00014 2.06000 R17 2.06331 -0.00001 0.00006 -0.00009 -0.00003 2.06328 R18 2.06126 0.00003 -0.00020 0.00019 -0.00001 2.06125 R19 1.82488 -0.00003 -0.00000 -0.00007 -0.00008 1.82480 R20 2.05971 0.00014 -0.00027 0.00068 0.00040 2.06011 R21 2.07828 -0.00006 -0.00049 -0.00003 -0.00052 2.07776 R22 2.06043 -0.00011 0.00037 -0.00055 -0.00018 2.06025 A1 1.95180 0.00017 -0.00013 0.00120 0.00107 1.95287 A2 1.94365 -0.00027 -0.00008 -0.00155 -0.00163 1.94202 A3 1.91779 0.00002 0.00028 0.00027 0.00055 1.91834 A4 1.87236 0.00003 -0.00024 -0.00002 -0.00026 1.87209 A5 1.88725 -0.00007 -0.00000 -0.00038 -0.00039 1.88686 A6 1.88875 0.00012 0.00018 0.00048 0.00066 1.88941 A7 2.10129 -0.00013 -0.00033 -0.00012 -0.00045 2.10084 A8 2.22464 0.00034 -0.00144 0.00187 0.00044 2.22508 A9 1.95606 -0.00021 0.00180 -0.00196 -0.00019 1.95587 A10 1.90069 0.00012 -0.00270 0.00000 -0.00271 1.89798 A11 2.13222 -0.00002 -0.00260 -0.00279 -0.00534 2.12688 A12 2.08622 -0.00032 0.00149 -0.00411 -0.00253 2.08368 A13 1.79394 -0.00005 0.00046 -0.00154 -0.00112 1.79282 A14 1.97966 -0.00006 0.00064 -0.00021 0.00043 1.98009 A15 1.92514 -0.00002 -0.00078 0.00094 0.00017 1.92531 A16 1.95060 -0.00008 -0.00076 -0.00143 -0.00217 1.94844 A17 1.98195 0.00007 0.00126 0.00022 0.00149 1.98344 A18 1.83688 0.00014 -0.00074 0.00195 0.00120 1.83809 A19 1.80770 -0.00002 0.00078 -0.00146 -0.00070 1.80700 A20 1.90625 0.00003 0.00012 0.00079 0.00091 1.90716 A21 1.93793 0.00004 -0.00016 -0.00002 -0.00017 1.93776 A22 1.95421 0.00004 -0.00132 0.00111 -0.00021 1.95400 A23 1.99784 -0.00007 0.00064 -0.00030 0.00036 1.99820 A24 1.85981 -0.00002 -0.00007 -0.00007 -0.00014 1.85967 A25 1.91056 0.00013 -0.00061 0.00054 -0.00007 1.91049 A26 2.18085 -0.00002 0.00076 -0.00042 0.00035 2.18120 A27 2.18376 -0.00010 -0.00007 -0.00031 -0.00037 2.18339 A28 1.94196 0.00005 0.00066 0.00032 0.00098 1.94294 A29 1.92359 0.00004 0.00025 0.00016 0.00041 1.92400 A30 1.90694 -0.00009 -0.00120 0.00012 -0.00109 1.90585 A31 1.90666 -0.00004 -0.00051 0.00004 -0.00047 1.90620 A32 1.88647 0.00000 0.00004 -0.00042 -0.00038 1.88609 A33 1.89733 0.00004 0.00076 -0.00024 0.00052 1.89785 A34 1.87356 0.00009 0.00112 -0.00004 0.00108 1.87464 A35 1.91993 -0.00020 0.00204 -0.00144 0.00060 1.92053 A36 1.98768 -0.00032 0.00258 -0.00213 0.00044 1.98813 A37 1.89696 0.00024 -0.00020 0.00058 0.00039 1.89734 A38 1.88555 0.00029 -0.00132 0.00204 0.00071 1.88626 A39 1.87855 -0.00009 -0.00207 -0.00031 -0.00237 1.87618 A40 1.89208 0.00009 -0.00134 0.00136 0.00003 1.89211 D1 -1.12107 0.00006 0.00891 0.00246 0.01137 -1.10970 D2 2.07751 0.00013 0.00835 0.00743 0.01578 2.09329 D3 0.97361 0.00003 0.00846 0.00219 0.01064 0.98425 D4 -2.11100 0.00010 0.00789 0.00716 0.01506 -2.09594 D5 3.06618 0.00002 0.00882 0.00197 0.01079 3.07696 D6 -0.01844 0.00009 0.00825 0.00695 0.01520 -0.00323 D7 2.99494 -0.00009 -0.00137 -0.00307 -0.00445 2.99049 D8 0.44356 0.00036 0.00361 0.00927 0.01290 0.45646 D9 -0.19545 -0.00013 -0.00099 -0.00722 -0.00821 -0.20366 D10 -2.74683 0.00031 0.00399 0.00512 0.00914 -2.73769 D11 3.07864 0.00001 0.00137 -0.00552 -0.00414 3.07450 D12 0.06719 -0.00005 0.00064 -0.00402 -0.00338 0.06381 D13 -0.00992 0.00008 0.00090 -0.00093 -0.00002 -0.00994 D14 -3.02137 0.00001 0.00016 0.00057 0.00074 -3.02063 D15 0.29996 0.00013 0.00064 0.01174 0.01238 0.31234 D16 -1.80909 0.00029 0.00093 0.01456 0.01549 -1.79360 D17 2.41869 0.00017 0.00199 0.01158 0.01357 2.43226 D18 2.86939 -0.00020 -0.00583 0.00024 -0.00558 2.86382 D19 0.76035 -0.00003 -0.00555 0.00307 -0.00247 0.75788 D20 -1.29506 -0.00016 -0.00448 0.00009 -0.00439 -1.29944 D21 -0.93791 -0.00029 -0.02893 -0.00793 -0.03689 -0.97480 D22 1.18153 -0.00028 -0.02738 -0.00783 -0.03521 1.14632 D23 -2.99058 -0.00021 -0.02750 -0.00708 -0.03459 -3.02518 D24 2.85363 0.00006 -0.02186 0.00430 -0.01756 2.83607 D25 -1.31011 0.00006 -0.02031 0.00440 -0.01589 -1.32600 D26 0.80096 0.00013 -0.02043 0.00516 -0.01527 0.78569 D27 -0.29104 -0.00005 -0.00076 -0.01136 -0.01211 -0.30315 D28 1.79383 -0.00000 -0.00181 -0.01048 -0.01230 1.78154 D29 -2.44343 0.00002 -0.00192 -0.01009 -0.01201 -2.45544 D30 1.83781 -0.00020 -0.00011 -0.01329 -0.01339 1.82442 D31 -2.36050 -0.00015 -0.00117 -0.01241 -0.01358 -2.37408 D32 -0.31458 -0.00013 -0.00128 -0.01202 -0.01330 -0.32787 D33 -2.37058 -0.00003 -0.00073 -0.01163 -0.01236 -2.38294 D34 -0.28572 0.00002 -0.00179 -0.01075 -0.01254 -0.29826 D35 1.76021 0.00004 -0.00190 -0.01036 -0.01226 1.74795 D36 -1.09585 -0.00007 0.01275 -0.00727 0.00547 -1.09038 D37 1.02201 -0.00006 0.01273 -0.00690 0.00582 1.02783 D38 3.10573 -0.00005 0.01307 -0.00703 0.00603 3.11176 D39 -3.11406 0.00009 0.01227 -0.00422 0.00806 -3.10600 D40 -0.99620 0.00010 0.01225 -0.00385 0.00841 -0.98779 D41 1.08752 0.00011 0.01259 -0.00398 0.00862 1.09614 D42 1.01017 -0.00003 0.01166 -0.00494 0.00672 1.01689 D43 3.12803 -0.00002 0.01164 -0.00457 0.00707 3.13510 D44 -1.07143 -0.00001 0.01198 -0.00469 0.00729 -1.06415 D45 -0.92742 0.00010 -0.00997 0.00963 -0.00033 -0.92775 D46 1.07540 0.00007 -0.00914 0.00845 -0.00071 1.07469 D47 -3.06889 0.00010 -0.00984 0.00816 -0.00168 -3.07057 D48 0.19542 -0.00000 -0.00009 0.00807 0.00798 0.20340 D49 -3.07658 0.00007 0.00072 0.00656 0.00728 -3.06930 D50 -1.85626 -0.00004 -0.00004 0.00745 0.00741 -1.84884 D51 1.15493 0.00003 0.00077 0.00594 0.00671 1.16164 D52 2.30787 -0.00000 0.00060 0.00690 0.00750 2.31537 D53 -0.96413 0.00007 0.00142 0.00538 0.00680 -0.95733 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.050285 0.001800 NO RMS Displacement 0.011781 0.001200 NO Predicted change in Energy=-3.139034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095884 0.090873 -0.002293 2 6 0 -0.026538 0.067937 1.490005 3 7 0 1.215646 0.110153 2.143789 4 6 0 0.983856 0.285993 3.593720 5 6 0 -0.508945 -0.124004 3.754354 6 6 0 -1.045120 -0.056286 2.352000 7 1 0 -2.075743 -0.215405 2.073185 8 1 0 -0.563321 -1.140550 4.166069 9 1 0 -1.020139 0.528101 4.466693 10 6 0 1.231391 1.711141 4.079843 11 1 0 2.270542 2.005488 3.932027 12 1 0 0.581103 2.409482 3.549221 13 1 0 1.011807 1.769425 5.146685 14 8 0 1.882397 -0.526993 4.339778 15 1 0 1.796859 -1.430345 4.009463 16 6 0 2.383701 0.715025 1.530891 17 1 0 2.579566 0.252547 0.563314 18 1 0 2.295435 1.800348 1.378613 19 1 0 3.249434 0.525721 2.165939 20 1 0 0.296662 1.024803 -0.414454 21 1 0 0.485628 -0.726771 -0.439362 22 1 0 -1.130452 -0.014328 -0.327361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494084 0.000000 3 N 2.515184 1.404364 0.000000 4 C 3.759683 2.343941 1.478832 0.000000 5 C 3.785391 2.323108 2.371278 1.556391 0.000000 6 C 2.542715 1.340140 2.276427 2.403283 1.502886 7 H 2.884659 2.149331 3.308205 3.453198 2.299900 8 H 4.371515 2.984945 2.969613 2.180910 1.098105 9 H 4.584457 3.171697 3.251046 2.199249 1.092697 10 C 4.588110 3.315081 2.512312 1.525987 2.549994 11 H 4.974394 3.872229 2.811209 2.174092 3.505974 12 H 4.295056 3.176859 2.768537 2.161804 2.765652 13 H 5.527792 4.164676 3.436876 2.147802 2.799347 14 O 4.811334 3.481261 2.381780 1.422998 2.494722 15 H 4.689431 3.452144 2.488309 1.944127 2.662394 16 C 2.981369 2.495926 1.451161 2.529604 3.743682 17 H 2.739358 2.772114 2.092477 3.425021 4.456840 18 H 3.247709 2.899175 2.146671 2.986672 4.148713 19 H 4.010171 3.376158 2.075929 2.688656 4.131660 20 H 1.093707 2.155694 2.868053 4.133223 4.398604 21 H 1.094408 2.148566 2.811768 4.188039 4.351983 22 H 1.089526 2.127960 3.409729 4.464904 4.130217 6 7 8 9 10 6 C 0.000000 7 H 1.079463 0.000000 8 H 2.167627 2.742896 0.000000 9 H 2.194096 2.719555 1.755977 0.000000 10 C 3.360319 4.321504 3.370545 2.572669 0.000000 11 H 4.212009 5.222821 4.240651 3.646523 1.090103 12 H 3.187154 4.015912 3.780600 2.635399 1.091840 13 H 3.921025 4.787371 3.451173 2.476304 1.090764 14 O 3.569760 4.571805 2.527482 3.090962 2.345340 15 H 3.565399 4.496921 2.383057 3.461221 3.192748 16 C 3.609149 4.587639 4.367180 4.498889 2.969380 17 H 4.053780 4.916360 4.979790 5.316971 4.038694 18 H 3.943841 4.863424 4.958960 4.706154 2.904615 19 H 4.337804 5.377303 4.616718 4.850024 3.023367 20 H 3.259202 3.654418 5.139019 5.079988 4.641495 21 H 3.253374 3.624226 4.741466 5.283126 5.188718 22 H 2.681047 2.587784 4.667004 4.825904 5.289517 11 12 13 14 15 11 H 0.000000 12 H 1.778752 0.000000 13 H 1.765087 1.773998 0.000000 14 O 2.594298 3.307754 2.585065 0.000000 15 H 3.469196 4.053906 3.485413 0.965644 0.000000 16 C 2.728288 3.192836 4.008468 3.111874 3.330212 17 H 3.810057 4.190689 5.076030 3.918598 3.914167 18 H 2.561763 2.832229 3.980832 3.788881 4.196108 19 H 2.503400 3.547114 3.929201 2.775351 3.055282 20 H 4.873381 4.208202 5.656161 5.246461 5.277252 21 H 5.455292 5.074840 6.140992 4.983077 4.691097 22 H 5.812814 4.881820 6.142982 5.578733 5.420544 16 17 18 19 20 16 C 0.000000 17 H 1.090163 0.000000 18 H 1.099502 1.772324 0.000000 19 H 1.090236 1.758339 1.776139 0.000000 20 H 2.869855 2.600781 2.794934 3.953021 0.000000 21 H 3.092468 2.519722 3.600940 3.999369 1.761914 22 H 4.041575 3.824756 4.235575 5.068688 1.767494 21 22 21 H 0.000000 22 H 1.769699 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717424 -0.097404 0.012771 2 6 0 1.294955 0.358520 -0.018880 3 7 0 0.262577 -0.554477 -0.288826 4 6 0 -1.035821 0.112692 -0.052201 5 6 0 -0.654191 1.621462 -0.070229 6 6 0 0.836127 1.609607 0.123362 7 1 0 1.455344 2.487510 0.228708 8 1 0 -0.939106 2.055842 -1.037685 9 1 0 -1.205796 2.174535 0.693858 10 6 0 -1.692026 -0.286002 1.266539 11 1 0 -1.924618 -1.350795 1.287547 12 1 0 -1.033884 -0.045326 2.103819 13 1 0 -2.625149 0.266435 1.384271 14 8 0 -1.969777 -0.251816 -1.062046 15 1 0 -1.556853 -0.071523 -1.916128 16 6 0 0.398097 -1.970649 -0.002543 17 1 0 1.279140 -2.370634 -0.504769 18 1 0 0.481426 -2.202732 1.068950 19 1 0 -0.471891 -2.492874 -0.401314 20 1 0 2.896553 -0.819191 0.814725 21 1 0 3.000668 -0.579988 -0.927769 22 1 0 3.376960 0.755259 0.171027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4306718 1.4888693 1.1559683 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 491.2667063746 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.82D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000977 -0.001311 -0.000680 Ang= 0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.657065329 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146756 -0.000054489 0.000112865 2 6 -0.000458013 0.000601105 -0.000231690 3 7 0.000037313 -0.001077902 -0.000151937 4 6 0.000400494 0.000050165 0.000262323 5 6 0.000103227 0.000196839 0.000154415 6 6 0.000281618 -0.000190340 0.000041262 7 1 -0.000075213 0.000113313 -0.000006473 8 1 0.000020942 -0.000064543 -0.000084678 9 1 -0.000055630 -0.000071865 0.000028276 10 6 -0.000101511 -0.000075979 -0.000369130 11 1 0.000058812 0.000000786 0.000001802 12 1 0.000012490 -0.000035705 -0.000006551 13 1 -0.000030508 0.000012505 0.000032324 14 8 -0.000327714 0.000226655 -0.000072602 15 1 0.000087782 0.000046118 -0.000172321 16 6 0.000259692 0.000503871 0.000394957 17 1 -0.000083532 -0.000229620 -0.000065300 18 1 -0.000234411 0.000070784 0.000111784 19 1 -0.000080783 -0.000022634 -0.000033443 20 1 0.000046508 0.000012777 -0.000051998 21 1 0.000017113 -0.000054843 0.000082575 22 1 -0.000025431 0.000043004 0.000023542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077902 RMS 0.000224048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435683 RMS 0.000119801 Search for a local minimum. Step number 8 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.67D-05 DEPred=-3.14D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-02 DXNew= 2.4000D+00 2.8403D-01 Trust test= 1.49D+00 RLast= 9.47D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00250 0.00448 0.00601 0.00774 0.01203 Eigenvalues --- 0.01387 0.01467 0.01555 0.02189 0.04258 Eigenvalues --- 0.05335 0.05619 0.05841 0.05913 0.06950 Eigenvalues --- 0.07221 0.07384 0.07515 0.07828 0.08100 Eigenvalues --- 0.08186 0.08980 0.13315 0.15783 0.15845 Eigenvalues --- 0.15930 0.15974 0.15987 0.16000 0.16000 Eigenvalues --- 0.16021 0.16087 0.16435 0.17141 0.18733 Eigenvalues --- 0.21325 0.24452 0.25162 0.27014 0.30109 Eigenvalues --- 0.30810 0.33282 0.33997 0.34095 0.34206 Eigenvalues --- 0.34348 0.34460 0.34580 0.34624 0.34673 Eigenvalues --- 0.34793 0.34850 0.35063 0.35233 0.36070 Eigenvalues --- 0.41249 0.42829 0.44322 0.54254 0.54341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-6.06536676D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.50459 -2.00000 0.49441 0.06590 -0.19069 RFO-DIIS coefs: 0.12579 Iteration 1 RMS(Cart)= 0.01689272 RMS(Int)= 0.00016646 Iteration 2 RMS(Cart)= 0.00020749 RMS(Int)= 0.00004321 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82341 -0.00018 0.00031 -0.00101 -0.00070 2.82271 R2 2.06681 0.00005 0.00023 -0.00033 -0.00009 2.06671 R3 2.06813 0.00002 0.00002 0.00019 0.00021 2.06834 R4 2.05891 0.00001 0.00009 -0.00004 0.00005 2.05895 R5 2.65386 0.00001 0.00157 0.00194 0.00356 2.65742 R6 2.53250 -0.00006 -0.00061 0.00017 -0.00040 2.53210 R7 2.79459 -0.00032 0.00133 0.00170 0.00301 2.79760 R8 2.74230 -0.00015 0.00066 0.00091 0.00157 2.74387 R9 2.94115 -0.00008 -0.00100 -0.00056 -0.00161 2.93955 R10 2.88370 -0.00021 0.00005 -0.00060 -0.00055 2.88315 R11 2.68908 -0.00044 -0.00039 -0.00289 -0.00328 2.68580 R12 2.84004 0.00010 -0.00021 -0.00031 -0.00053 2.83952 R13 2.07512 0.00003 0.00000 0.00035 0.00035 2.07546 R14 2.06490 0.00000 0.00036 -0.00042 -0.00006 2.06484 R15 2.03989 0.00006 0.00008 0.00026 0.00033 2.04022 R16 2.06000 0.00006 0.00009 -0.00005 0.00004 2.06004 R17 2.06328 -0.00003 -0.00005 -0.00017 -0.00022 2.06306 R18 2.06125 0.00004 0.00005 0.00011 0.00015 2.06140 R19 1.82480 0.00001 -0.00009 0.00012 0.00003 1.82483 R20 2.06011 0.00014 0.00039 0.00029 0.00067 2.06078 R21 2.07776 0.00007 -0.00042 -0.00005 -0.00046 2.07729 R22 2.06025 -0.00008 -0.00055 0.00027 -0.00028 2.05997 A1 1.95287 0.00008 0.00244 -0.00046 0.00199 1.95486 A2 1.94202 -0.00015 -0.00275 0.00017 -0.00257 1.93945 A3 1.91834 -0.00002 0.00066 -0.00064 0.00002 1.91836 A4 1.87209 0.00003 -0.00003 0.00001 -0.00001 1.87208 A5 1.88686 -0.00000 -0.00099 0.00079 -0.00019 1.88666 A6 1.88941 0.00007 0.00063 0.00017 0.00080 1.89022 A7 2.10084 -0.00018 0.00043 -0.00170 -0.00129 2.09956 A8 2.22508 0.00034 0.00088 0.00044 0.00130 2.22637 A9 1.95587 -0.00017 -0.00151 0.00106 -0.00049 1.95538 A10 1.89798 0.00015 -0.00184 -0.00392 -0.00600 1.89198 A11 2.12688 0.00010 -0.00523 -0.00327 -0.00866 2.11822 A12 2.08368 -0.00041 -0.00644 -0.00111 -0.00755 2.07614 A13 1.79282 0.00001 -0.00181 0.00059 -0.00132 1.79150 A14 1.98009 -0.00012 -0.00047 0.00077 0.00033 1.98041 A15 1.92531 -0.00002 0.00052 -0.00140 -0.00085 1.92446 A16 1.94844 0.00002 -0.00253 0.00035 -0.00212 1.94631 A17 1.98344 0.00000 0.00145 0.00062 0.00208 1.98552 A18 1.83809 0.00010 0.00275 -0.00087 0.00184 1.83993 A19 1.80700 -0.00008 -0.00145 -0.00129 -0.00289 1.80411 A20 1.90716 0.00001 0.00105 -0.00047 0.00061 1.90776 A21 1.93776 0.00008 0.00024 0.00152 0.00182 1.93958 A22 1.95400 0.00003 -0.00015 -0.00209 -0.00220 1.95181 A23 1.99820 -0.00003 0.00041 0.00150 0.00196 2.00015 A24 1.85967 -0.00001 -0.00005 0.00075 0.00067 1.86034 A25 1.91049 0.00006 0.00034 -0.00055 -0.00026 1.91024 A26 2.18120 -0.00003 -0.00019 0.00040 0.00024 2.18144 A27 2.18339 -0.00002 -0.00018 0.00009 -0.00005 2.18335 A28 1.94294 -0.00001 0.00099 0.00044 0.00143 1.94436 A29 1.92400 -0.00004 0.00061 -0.00106 -0.00045 1.92355 A30 1.90585 0.00001 -0.00039 -0.00021 -0.00060 1.90525 A31 1.90620 0.00002 -0.00017 0.00038 0.00022 1.90642 A32 1.88609 0.00001 -0.00075 0.00018 -0.00058 1.88551 A33 1.89785 0.00001 -0.00035 0.00030 -0.00005 1.89780 A34 1.87464 -0.00012 0.00043 -0.00225 -0.00183 1.87281 A35 1.92053 -0.00021 -0.00057 -0.00017 -0.00074 1.91979 A36 1.98813 -0.00031 -0.00124 -0.00023 -0.00147 1.98666 A37 1.89734 0.00005 0.00164 -0.00134 0.00032 1.89766 A38 1.88626 0.00027 0.00139 0.00040 0.00178 1.88804 A39 1.87618 0.00008 -0.00183 0.00084 -0.00097 1.87520 A40 1.89211 0.00015 0.00050 0.00060 0.00111 1.89322 D1 -1.10970 0.00002 0.00657 0.00480 0.01137 -1.09833 D2 2.09329 0.00008 0.01194 0.00927 0.02121 2.11450 D3 0.98425 0.00001 0.00631 0.00463 0.01093 0.99518 D4 -2.09594 0.00007 0.01168 0.00909 0.02078 -2.07517 D5 3.07696 -0.00001 0.00577 0.00453 0.01030 3.08726 D6 -0.00323 0.00004 0.01115 0.00900 0.02014 0.01691 D7 2.99049 -0.00009 -0.00630 -0.00291 -0.00924 2.98125 D8 0.45646 0.00030 0.01585 0.01024 0.02618 0.48264 D9 -0.20366 -0.00012 -0.01087 -0.00674 -0.01759 -0.22125 D10 -2.73769 0.00027 0.01127 0.00641 0.01782 -2.71986 D11 3.07450 0.00002 -0.00503 -0.00429 -0.00927 3.06523 D12 0.06381 -0.00005 -0.00492 -0.00384 -0.00875 0.05506 D13 -0.00994 0.00008 -0.00005 -0.00005 -0.00007 -0.01001 D14 -3.02063 0.00000 0.00005 0.00039 0.00045 -3.02018 D15 0.31234 0.00012 0.01636 0.01037 0.02673 0.33906 D16 -1.79360 0.00015 0.02081 0.00917 0.02996 -1.76364 D17 2.43226 0.00012 0.01728 0.01074 0.02800 2.46025 D18 2.86382 -0.00007 -0.00498 -0.00324 -0.00816 2.85566 D19 0.75788 -0.00004 -0.00054 -0.00444 -0.00493 0.75295 D20 -1.29944 -0.00007 -0.00406 -0.00287 -0.00689 -1.30634 D21 -0.97480 -0.00012 -0.01075 -0.02113 -0.03185 -1.00665 D22 1.14632 -0.00014 -0.01025 -0.02091 -0.03111 1.11521 D23 -3.02518 -0.00012 -0.00922 -0.02126 -0.03044 -3.05561 D24 2.83607 0.00011 0.01237 -0.00561 0.00671 2.84278 D25 -1.32600 0.00009 0.01287 -0.00538 0.00745 -1.31855 D26 0.78569 0.00011 0.01391 -0.00574 0.00813 0.79382 D27 -0.30315 -0.00003 -0.01566 -0.01041 -0.02608 -0.32922 D28 1.78154 -0.00003 -0.01611 -0.01375 -0.02989 1.75165 D29 -2.45544 0.00001 -0.01539 -0.01223 -0.02762 -2.48306 D30 1.82442 -0.00016 -0.01862 -0.00896 -0.02757 1.79685 D31 -2.37408 -0.00016 -0.01907 -0.01230 -0.03138 -2.40546 D32 -0.32787 -0.00012 -0.01836 -0.01077 -0.02911 -0.35699 D33 -2.38294 -0.00001 -0.01588 -0.00941 -0.02527 -2.40821 D34 -0.29826 -0.00002 -0.01633 -0.01275 -0.02908 -0.32733 D35 1.74795 0.00003 -0.01561 -0.01122 -0.02681 1.72114 D36 -1.09038 -0.00001 -0.00453 0.00375 -0.00081 -1.09119 D37 1.02783 -0.00002 -0.00365 0.00380 0.00012 1.02795 D38 3.11176 -0.00002 -0.00395 0.00340 -0.00058 3.11118 D39 -3.10600 0.00004 -0.00023 0.00228 0.00207 -3.10393 D40 -0.98779 0.00003 0.00065 0.00233 0.00300 -0.98479 D41 1.09614 0.00003 0.00035 0.00193 0.00230 1.09844 D42 1.01689 -0.00004 -0.00234 0.00189 -0.00044 1.01645 D43 3.13510 -0.00005 -0.00146 0.00194 0.00049 3.13559 D44 -1.06415 -0.00005 -0.00176 0.00154 -0.00021 -1.06436 D45 -0.92775 0.00007 0.01401 0.00339 0.01744 -0.91031 D46 1.07469 0.00008 0.01296 0.00359 0.01650 1.09119 D47 -3.07057 0.00017 0.01258 0.00379 0.01639 -3.05418 D48 0.20340 -0.00004 0.01034 0.00664 0.01695 0.22035 D49 -3.06930 0.00004 0.01023 0.00622 0.01646 -3.05284 D50 -1.84884 -0.00001 0.01001 0.00896 0.01896 -1.82988 D51 1.16164 0.00006 0.00990 0.00854 0.01847 1.18011 D52 2.31537 -0.00000 0.00989 0.00847 0.01832 2.33369 D53 -0.95733 0.00007 0.00979 0.00805 0.01783 -0.93950 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.072739 0.001800 NO RMS Displacement 0.016937 0.001200 NO Predicted change in Energy=-2.523666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095265 0.099334 0.001372 2 6 0 -0.025636 0.071952 1.493211 3 7 0 1.219936 0.090255 2.145702 4 6 0 0.985553 0.280513 3.595021 5 6 0 -0.504878 -0.134585 3.756317 6 6 0 -1.043657 -0.045906 2.356431 7 1 0 -2.077292 -0.188117 2.078947 8 1 0 -0.556059 -1.158799 4.149512 9 1 0 -1.015304 0.503828 4.481447 10 6 0 1.221727 1.712377 4.065912 11 1 0 2.258593 2.014223 3.917006 12 1 0 0.566300 2.399513 3.527279 13 1 0 1.000139 1.779905 5.131878 14 8 0 1.887397 -0.518737 4.348586 15 1 0 1.817470 -1.422439 4.015519 16 6 0 2.384024 0.706888 1.535007 17 1 0 2.587767 0.243657 0.569015 18 1 0 2.283139 1.790637 1.381145 19 1 0 3.249948 0.527637 2.172451 20 1 0 0.323946 1.021195 -0.411572 21 1 0 0.462675 -0.735138 -0.434902 22 1 0 -1.132638 0.024163 -0.323167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493714 0.000000 3 N 2.515549 1.406246 0.000000 4 C 3.757034 2.341710 1.480425 0.000000 5 C 3.784457 2.322495 2.370574 1.555541 0.000000 6 C 2.543000 1.339928 2.277455 2.399655 1.502607 7 H 2.885720 2.149422 3.309631 3.449509 2.299766 8 H 4.359162 2.975237 2.954581 2.180745 1.098288 9 H 4.591423 3.177344 3.259302 2.199784 1.092666 10 C 4.566931 3.296315 2.513660 1.525697 2.547210 11 H 4.953750 3.855502 2.813890 2.174869 3.504278 12 H 4.261515 3.147278 2.769236 2.161139 2.760712 13 H 5.508749 4.148399 3.438091 2.147165 2.796876 14 O 4.817804 3.487374 2.380982 1.421262 2.494261 15 H 4.699758 3.462987 2.478207 1.941378 2.668155 16 C 2.977924 2.492258 1.451993 2.526098 3.740060 17 H 2.746216 2.777317 2.092948 3.424201 4.457175 18 H 3.228171 2.880430 2.146217 2.977490 4.137748 19 H 4.010920 3.376161 2.076768 2.685565 4.128667 20 H 1.093657 2.156725 2.865152 4.127846 4.403870 21 H 1.094520 2.146499 2.813225 4.188702 4.343172 22 H 1.089550 2.127667 3.410907 4.461461 4.130553 6 7 8 9 10 6 C 0.000000 7 H 1.079640 0.000000 8 H 2.165969 2.746564 0.000000 9 H 2.195155 2.716361 1.756536 0.000000 10 C 3.338539 4.294581 3.378041 2.576347 0.000000 11 H 4.193373 5.198909 4.247869 3.649422 1.090126 12 H 3.153239 3.972665 3.782651 2.646796 1.091726 13 H 3.900486 4.760680 3.467387 2.472537 1.090846 14 O 3.575378 4.580320 2.533730 3.080416 2.345398 15 H 3.582382 4.521397 2.391882 3.457195 3.191319 16 C 3.604224 4.582602 4.354367 4.503129 2.960983 17 H 4.057824 4.922305 4.966938 5.325122 4.031313 18 H 3.923219 4.838983 4.942072 4.706110 2.888026 19 H 4.335648 5.375921 4.608527 4.850196 3.017032 20 H 3.266631 3.664841 5.131302 5.099303 4.618615 21 H 3.245861 3.615259 4.715311 5.281093 5.179171 22 H 2.681990 2.589900 4.662263 4.829923 5.259002 11 12 13 14 15 11 H 0.000000 12 H 1.778817 0.000000 13 H 1.764801 1.773941 0.000000 14 O 2.596138 3.306966 2.585445 0.000000 15 H 3.466257 4.051063 3.488450 0.965660 0.000000 16 C 2.720070 3.184061 4.000498 3.108862 3.317824 17 H 3.801619 4.181550 5.069549 3.918790 3.904820 18 H 2.545817 2.814988 3.964114 3.780943 4.180984 19 H 2.497238 3.541390 3.922757 2.772545 3.041659 20 H 4.844125 4.180077 5.635841 5.241648 5.272674 21 H 5.451918 5.053281 6.132156 4.995840 4.702563 22 H 5.782720 4.832660 6.114644 5.589332 5.442425 16 17 18 19 20 16 C 0.000000 17 H 1.090520 0.000000 18 H 1.099256 1.773556 0.000000 19 H 1.090087 1.757878 1.776528 0.000000 20 H 2.851645 2.586697 2.764836 3.934751 0.000000 21 H 3.106696 2.545958 3.604394 4.020172 1.761957 22 H 4.035571 3.832176 4.206263 5.068398 1.767349 21 22 21 H 0.000000 22 H 1.770324 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714739 -0.096101 0.011818 2 6 0 1.292419 0.359007 -0.020831 3 7 0 0.261802 -0.554087 -0.306518 4 6 0 -1.035974 0.111763 -0.053378 5 6 0 -0.656831 1.620049 -0.085463 6 6 0 0.831150 1.608744 0.123374 7 1 0 1.448392 2.486915 0.239351 8 1 0 -0.928965 2.042178 -1.062186 9 1 0 -1.217186 2.183098 0.664802 10 6 0 -1.669119 -0.277825 1.278951 11 1 0 -1.899439 -1.342777 1.313661 12 1 0 -0.997845 -0.028079 2.102895 13 1 0 -2.601521 0.273658 1.407160 14 8 0 -1.982723 -0.261970 -1.045333 15 1 0 -1.575882 -0.100359 -1.906066 16 6 0 0.398079 -1.967179 -0.001751 17 1 0 1.273478 -2.375152 -0.508180 18 1 0 0.491599 -2.182868 1.072072 19 1 0 -0.476062 -2.493768 -0.384989 20 1 0 2.890405 -0.835646 0.798139 21 1 0 3.003233 -0.557159 -0.938008 22 1 0 3.372184 0.753570 0.193322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4333698 1.4916036 1.1587649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 491.5341101165 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.92D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 0.002070 -0.002218 -0.000513 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.657106226 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022695 0.000018160 0.000004668 2 6 -0.000130099 -0.000029230 -0.000103665 3 7 -0.000421542 -0.000177495 0.000001473 4 6 0.000254043 -0.000023653 0.000155132 5 6 0.000096488 0.000224545 0.000188930 6 6 0.000072633 -0.000055831 -0.000111914 7 1 0.000014437 0.000057603 -0.000039753 8 1 0.000075827 -0.000061458 -0.000065163 9 1 0.000042961 -0.000034458 -0.000038463 10 6 -0.000068886 0.000127720 -0.000092813 11 1 0.000002682 -0.000091778 -0.000022824 12 1 -0.000021633 0.000051393 0.000018928 13 1 -0.000030494 0.000026323 -0.000015153 14 8 -0.000087232 -0.000070869 0.000076959 15 1 0.000084985 -0.000083682 -0.000036557 16 6 0.000416471 0.000097268 -0.000033994 17 1 -0.000157372 -0.000027262 0.000042924 18 1 -0.000063940 0.000085035 0.000010756 19 1 -0.000095862 -0.000010831 0.000079287 20 1 0.000007702 0.000021240 0.000020520 21 1 -0.000008136 0.000006688 -0.000010723 22 1 -0.000005728 -0.000049427 -0.000028556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421542 RMS 0.000109299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230890 RMS 0.000064738 Search for a local minimum. Step number 9 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.09D-05 DEPred=-2.52D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.4000D+00 4.1345D-01 Trust test= 1.62D+00 RLast= 1.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00257 0.00439 0.00472 0.00809 0.01129 Eigenvalues --- 0.01386 0.01477 0.01574 0.02213 0.04304 Eigenvalues --- 0.05355 0.05611 0.05843 0.05926 0.06913 Eigenvalues --- 0.07218 0.07385 0.07523 0.07808 0.08112 Eigenvalues --- 0.08212 0.08955 0.13216 0.15720 0.15790 Eigenvalues --- 0.15966 0.15974 0.15994 0.16000 0.16018 Eigenvalues --- 0.16064 0.16140 0.16487 0.16911 0.18521 Eigenvalues --- 0.20854 0.24338 0.24827 0.26946 0.29983 Eigenvalues --- 0.30531 0.33267 0.33918 0.34111 0.34209 Eigenvalues --- 0.34347 0.34474 0.34591 0.34626 0.34681 Eigenvalues --- 0.34848 0.34854 0.35050 0.35120 0.36089 Eigenvalues --- 0.41134 0.42608 0.44418 0.54233 0.54361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-4.27536463D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11322 0.07582 -0.39438 0.27100 -0.00619 RFO-DIIS coefs: -0.15492 0.09545 Iteration 1 RMS(Cart)= 0.00233782 RMS(Int)= 0.00002886 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00002874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82271 0.00001 0.00028 -0.00032 -0.00003 2.82268 R2 2.06671 0.00001 0.00001 -0.00001 0.00000 2.06671 R3 2.06834 -0.00000 0.00000 0.00000 0.00000 2.06835 R4 2.05895 0.00002 0.00000 0.00005 0.00005 2.05900 R5 2.65742 0.00000 0.00031 0.00004 0.00034 2.65776 R6 2.53210 -0.00010 0.00004 -0.00026 -0.00020 2.53189 R7 2.79760 -0.00007 0.00014 0.00013 0.00024 2.79784 R8 2.74387 0.00010 0.00066 -0.00004 0.00062 2.74449 R9 2.93955 -0.00017 0.00011 -0.00077 -0.00065 2.93889 R10 2.88315 0.00005 0.00056 -0.00030 0.00026 2.88341 R11 2.68580 0.00011 0.00005 -0.00011 -0.00006 2.68574 R12 2.83952 0.00020 0.00026 0.00029 0.00057 2.84009 R13 2.07546 0.00003 0.00000 0.00012 0.00012 2.07559 R14 2.06484 -0.00007 0.00002 -0.00026 -0.00024 2.06460 R15 2.04022 -0.00001 -0.00004 0.00004 -0.00000 2.04022 R16 2.06004 -0.00002 0.00015 -0.00023 -0.00008 2.05996 R17 2.06306 0.00004 -0.00002 0.00011 0.00009 2.06315 R18 2.06140 -0.00001 -0.00004 0.00003 -0.00001 2.06139 R19 1.82483 0.00008 0.00001 0.00018 0.00018 1.82502 R20 2.06078 -0.00006 0.00002 -0.00020 -0.00017 2.06061 R21 2.07729 0.00009 0.00006 0.00014 0.00020 2.07749 R22 2.05997 -0.00003 -0.00019 0.00010 -0.00009 2.05987 A1 1.95486 -0.00004 0.00061 -0.00076 -0.00015 1.95470 A2 1.93945 0.00001 -0.00063 0.00051 -0.00011 1.93934 A3 1.91836 0.00004 0.00033 -0.00005 0.00028 1.91864 A4 1.87208 0.00001 -0.00000 0.00003 0.00003 1.87211 A5 1.88666 0.00002 -0.00024 0.00047 0.00023 1.88689 A6 1.89022 -0.00004 -0.00009 -0.00019 -0.00028 1.88994 A7 2.09956 0.00001 0.00023 -0.00027 -0.00004 2.09952 A8 2.22637 0.00012 0.00013 0.00044 0.00058 2.22695 A9 1.95538 -0.00013 -0.00031 -0.00018 -0.00052 1.95486 A10 1.89198 0.00016 -0.00024 0.00034 0.00011 1.89209 A11 2.11822 0.00005 -0.00056 -0.00011 -0.00059 2.11763 A12 2.07614 -0.00023 -0.00182 -0.00025 -0.00185 2.07429 A13 1.79150 -0.00006 -0.00041 -0.00020 -0.00065 1.79084 A14 1.98041 -0.00006 -0.00039 -0.00009 -0.00049 1.97993 A15 1.92446 0.00005 0.00009 0.00028 0.00038 1.92484 A16 1.94631 0.00004 -0.00035 -0.00001 -0.00032 1.94599 A17 1.98552 -0.00003 0.00049 -0.00049 -0.00001 1.98551 A18 1.83993 0.00006 0.00056 0.00049 0.00103 1.84096 A19 1.80411 0.00002 -0.00041 0.00037 -0.00004 1.80407 A20 1.90776 -0.00005 0.00010 -0.00093 -0.00084 1.90692 A21 1.93958 -0.00000 0.00025 0.00012 0.00039 1.93997 A22 1.95181 -0.00002 -0.00063 -0.00032 -0.00095 1.95085 A23 2.00015 0.00001 0.00058 0.00010 0.00070 2.00085 A24 1.86034 0.00004 0.00008 0.00056 0.00065 1.86098 A25 1.91024 0.00002 -0.00002 -0.00011 -0.00012 1.91011 A26 2.18144 -0.00006 -0.00014 -0.00008 -0.00022 2.18122 A27 2.18335 0.00004 0.00020 0.00023 0.00043 2.18378 A28 1.94436 -0.00015 0.00009 -0.00101 -0.00091 1.94345 A29 1.92355 0.00008 -0.00006 0.00049 0.00044 1.92399 A30 1.90525 0.00004 0.00053 -0.00016 0.00037 1.90562 A31 1.90642 0.00004 -0.00000 0.00033 0.00034 1.90676 A32 1.88551 0.00005 -0.00017 0.00030 0.00013 1.88564 A33 1.89780 -0.00005 -0.00041 0.00005 -0.00036 1.89744 A34 1.87281 0.00011 -0.00023 0.00062 0.00039 1.87320 A35 1.91979 -0.00017 0.00044 -0.00156 -0.00112 1.91867 A36 1.98666 -0.00003 0.00005 -0.00027 -0.00022 1.98644 A37 1.89766 -0.00011 -0.00030 -0.00046 -0.00075 1.89691 A38 1.88804 0.00009 0.00005 0.00042 0.00045 1.88849 A39 1.87520 0.00016 -0.00019 0.00141 0.00123 1.87644 A40 1.89322 0.00008 -0.00009 0.00060 0.00053 1.89375 D1 -1.09833 -0.00000 0.00079 -0.00150 -0.00071 -1.09904 D2 2.11450 -0.00001 0.00033 -0.00133 -0.00100 2.11350 D3 0.99518 -0.00001 0.00077 -0.00162 -0.00085 0.99434 D4 -2.07517 -0.00002 0.00031 -0.00145 -0.00114 -2.07631 D5 3.08726 -0.00002 0.00048 -0.00157 -0.00109 3.08618 D6 0.01691 -0.00003 0.00002 -0.00140 -0.00138 0.01553 D7 2.98125 -0.00003 -0.00239 0.00070 -0.00173 2.97952 D8 0.48264 0.00008 0.00135 0.00080 0.00223 0.48487 D9 -0.22125 -0.00002 -0.00201 0.00058 -0.00144 -0.22269 D10 -2.71986 0.00009 0.00173 0.00068 0.00252 -2.71734 D11 3.06523 0.00004 0.00010 -0.00044 -0.00032 3.06491 D12 0.05506 0.00000 -0.00034 -0.00075 -0.00107 0.05399 D13 -0.01001 0.00003 -0.00033 -0.00028 -0.00060 -0.01061 D14 -3.02018 -0.00001 -0.00076 -0.00059 -0.00136 -3.02154 D15 0.33906 0.00001 0.00331 -0.00058 0.00275 0.34181 D16 -1.76364 0.00003 0.00420 -0.00040 0.00380 -1.75984 D17 2.46025 -0.00004 0.00369 -0.00114 0.00255 2.46280 D18 2.85566 0.00002 -0.00002 -0.00062 -0.00059 2.85507 D19 0.75295 0.00004 0.00086 -0.00043 0.00046 0.75342 D20 -1.30634 -0.00003 0.00036 -0.00118 -0.00079 -1.30713 D21 -1.00665 0.00004 -0.00156 0.00009 -0.00149 -1.00813 D22 1.11521 0.00001 -0.00119 -0.00071 -0.00189 1.11332 D23 -3.05561 0.00000 -0.00145 -0.00045 -0.00190 -3.05751 D24 2.84278 0.00001 0.00215 -0.00001 0.00213 2.84491 D25 -1.31855 -0.00002 0.00253 -0.00082 0.00173 -1.31682 D26 0.79382 -0.00002 0.00227 -0.00056 0.00172 0.79553 D27 -0.32922 0.00004 -0.00333 0.00043 -0.00288 -0.33211 D28 1.75165 0.00001 -0.00423 -0.00017 -0.00441 1.74724 D29 -2.48306 0.00002 -0.00392 0.00001 -0.00390 -2.48696 D30 1.79685 -0.00004 -0.00423 0.00020 -0.00402 1.79283 D31 -2.40546 -0.00008 -0.00513 -0.00041 -0.00554 -2.41100 D32 -0.35699 -0.00007 -0.00482 -0.00022 -0.00504 -0.36202 D33 -2.40821 0.00004 -0.00342 0.00047 -0.00292 -2.41113 D34 -0.32733 0.00000 -0.00432 -0.00013 -0.00444 -0.33178 D35 1.72114 0.00001 -0.00401 0.00006 -0.00394 1.71720 D36 -1.09119 -0.00006 -0.00233 -0.00020 -0.00254 -1.09373 D37 1.02795 -0.00006 -0.00229 -0.00011 -0.00242 1.02553 D38 3.11118 -0.00005 -0.00250 0.00015 -0.00237 3.10881 D39 -3.10393 0.00003 -0.00132 0.00012 -0.00118 -3.10511 D40 -0.98479 0.00003 -0.00128 0.00021 -0.00107 -0.98586 D41 1.09844 0.00004 -0.00149 0.00047 -0.00101 1.09743 D42 1.01645 0.00001 -0.00208 0.00042 -0.00166 1.01480 D43 3.13559 0.00001 -0.00205 0.00050 -0.00154 3.13405 D44 -1.06436 0.00002 -0.00226 0.00076 -0.00149 -1.06585 D45 -0.91031 0.00006 0.00348 0.00161 0.00511 -0.90520 D46 1.09119 -0.00000 0.00331 0.00124 0.00453 1.09572 D47 -3.05418 0.00006 0.00356 0.00127 0.00484 -3.04934 D48 0.22035 -0.00003 0.00237 -0.00005 0.00231 0.22266 D49 -3.05284 0.00000 0.00277 0.00023 0.00301 -3.04984 D50 -1.82988 0.00003 0.00280 0.00099 0.00378 -1.82611 D51 1.18011 0.00006 0.00320 0.00127 0.00447 1.18458 D52 2.33369 -0.00001 0.00274 0.00041 0.00314 2.33683 D53 -0.93950 0.00002 0.00314 0.00069 0.00384 -0.93567 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.009144 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy=-2.024407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095391 0.100397 0.001657 2 6 0 -0.025966 0.071864 1.493467 3 7 0 1.219749 0.087722 2.146135 4 6 0 0.985841 0.279767 3.595427 5 6 0 -0.504138 -0.135638 3.756779 6 6 0 -1.043716 -0.044615 2.357027 7 1 0 -2.077807 -0.183765 2.079701 8 1 0 -0.554108 -1.161180 4.146842 9 1 0 -1.014266 0.500565 4.483866 10 6 0 1.220584 1.712940 4.063495 11 1 0 2.257747 2.013989 3.915349 12 1 0 0.565883 2.398939 3.522440 13 1 0 0.997352 1.783165 5.128939 14 8 0 1.887774 -0.518281 4.350103 15 1 0 1.821547 -1.421788 4.015474 16 6 0 2.384001 0.705681 1.536313 17 1 0 2.587067 0.243110 0.569967 18 1 0 2.282412 1.789636 1.383606 19 1 0 3.249288 0.525804 2.174360 20 1 0 0.324729 1.022238 -0.410406 21 1 0 0.462003 -0.734212 -0.435053 22 1 0 -1.132697 0.026017 -0.323371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493697 0.000000 3 N 2.515659 1.406425 0.000000 4 C 3.757182 2.342053 1.480554 0.000000 5 C 3.784670 2.322561 2.369779 1.555196 0.000000 6 C 2.543249 1.339821 2.277117 2.399574 1.502909 7 H 2.885998 2.149202 3.309379 3.449380 2.300291 8 H 4.357127 2.973168 2.951127 2.179869 1.098354 9 H 4.592892 3.178523 3.259792 2.199659 1.092538 10 C 4.564057 3.294247 2.513484 1.525836 2.546760 11 H 4.951371 3.853921 2.813905 2.174309 3.503435 12 H 4.256347 3.143612 2.768299 2.161615 2.761149 13 H 5.505889 4.146370 3.438183 2.147556 2.796266 14 O 4.819200 3.488702 2.381380 1.421232 2.493931 15 H 4.701322 3.464797 2.476936 1.941684 2.670191 16 C 2.978074 2.492288 1.452322 2.525115 3.738935 17 H 2.745710 2.776710 2.092370 3.423256 4.455870 18 H 3.227578 2.879482 2.146442 2.975391 4.135637 19 H 4.011046 3.375939 2.076474 2.683871 4.126714 20 H 1.093658 2.156602 2.865360 4.127352 4.403764 21 H 1.094521 2.146406 2.812879 4.188953 4.343176 22 H 1.089578 2.127876 3.411198 4.462014 4.131446 6 7 8 9 10 6 C 0.000000 7 H 1.079637 0.000000 8 H 2.165611 2.747739 0.000000 9 H 2.195798 2.716512 1.756909 0.000000 10 C 3.335879 4.290957 3.378912 2.577037 0.000000 11 H 4.191166 5.195840 4.247566 3.649621 1.090084 12 H 3.149595 3.967487 3.784007 2.650478 1.091773 13 H 3.897464 4.756392 3.469973 2.471394 1.090841 14 O 3.576359 4.581753 2.533264 3.078600 2.346408 15 H 3.585636 4.526023 2.393515 3.457842 3.192175 16 C 3.603576 4.581933 4.351151 4.503150 2.958844 17 H 4.056964 4.921643 4.963169 5.324893 4.028947 18 H 3.921116 4.836359 4.938485 4.705465 2.883603 19 H 4.334585 5.374978 4.604609 4.848953 3.015587 20 H 3.266421 3.664322 5.129150 5.100877 4.614696 21 H 3.246297 3.616298 4.712594 5.282026 5.176962 22 H 2.682805 2.590752 4.661223 4.832054 5.256257 11 12 13 14 15 11 H 0.000000 12 H 1.779035 0.000000 13 H 1.764845 1.773748 0.000000 14 O 2.595821 3.307959 2.587680 0.000000 15 H 3.464803 4.051880 3.491537 0.965758 0.000000 16 C 2.717981 3.180782 3.998841 3.108334 3.314923 17 H 3.799479 4.177305 5.067859 3.918949 3.902490 18 H 2.541783 2.809330 3.959664 3.779196 4.177603 19 H 2.495775 3.539296 3.921953 2.770865 3.036653 20 H 4.840690 4.173816 5.631676 5.242019 5.272774 21 H 5.450073 5.048681 6.130399 4.997716 4.704074 22 H 5.780475 4.827649 6.111658 5.591142 5.445115 16 17 18 19 20 16 C 0.000000 17 H 1.090428 0.000000 18 H 1.099362 1.773856 0.000000 19 H 1.090037 1.758559 1.776911 0.000000 20 H 2.851408 2.585797 2.764038 3.934528 0.000000 21 H 3.107033 2.545805 3.604333 4.020651 1.761979 22 H 4.035782 3.831687 4.205603 5.068554 1.767519 21 22 21 H 0.000000 22 H 1.770167 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714631 -0.096873 0.011544 2 6 0 1.292577 0.358970 -0.021609 3 7 0 0.261572 -0.553556 -0.308592 4 6 0 -1.036185 0.111858 -0.053465 5 6 0 -0.656913 1.619724 -0.087026 6 6 0 0.831144 1.608435 0.123431 7 1 0 1.448410 2.486289 0.241638 8 1 0 -0.926878 2.039497 -1.065439 9 1 0 -1.218479 2.184235 0.661045 10 6 0 -1.665620 -0.276818 1.281046 11 1 0 -1.896901 -1.341523 1.315649 12 1 0 -0.991698 -0.027981 2.103164 13 1 0 -2.596997 0.275624 1.412497 14 8 0 -1.984753 -0.262208 -1.043512 15 1 0 -1.578159 -0.105117 -1.905308 16 6 0 0.396741 -1.966667 -0.001857 17 1 0 1.272267 -2.374776 -0.507755 18 1 0 0.489967 -2.180784 1.072415 19 1 0 -0.478040 -2.492348 -0.384740 20 1 0 2.889460 -0.836534 0.797943 21 1 0 3.003081 -0.558150 -0.938192 22 1 0 3.372741 0.752342 0.192937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4338438 1.4916897 1.1591763 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 491.5618798113 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.94D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000209 -0.000334 0.000102 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.657108652 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021687 -0.000008762 0.000008333 2 6 -0.000040627 0.000019132 0.000017527 3 7 -0.000077998 -0.000045908 0.000019032 4 6 -0.000039737 -0.000020138 0.000003391 5 6 0.000009307 0.000030238 0.000070674 6 6 0.000006932 -0.000007220 -0.000008107 7 1 0.000003991 0.000006676 -0.000001846 8 1 0.000009892 -0.000011011 -0.000018401 9 1 -0.000005783 -0.000013060 -0.000022180 10 6 0.000037596 0.000005170 -0.000012095 11 1 0.000002774 -0.000003908 0.000004010 12 1 -0.000000805 -0.000018603 0.000004407 13 1 -0.000003852 -0.000003886 0.000000051 14 8 -0.000031504 0.000025166 0.000014974 15 1 0.000010278 0.000022828 -0.000024569 16 6 0.000156736 0.000003766 -0.000061475 17 1 -0.000013247 0.000009394 0.000005882 18 1 -0.000023848 -0.000004912 0.000008000 19 1 -0.000020322 0.000009338 -0.000001311 20 1 -0.000007010 0.000016513 0.000005082 21 1 0.000003241 0.000009737 -0.000008819 22 1 0.000002301 -0.000020550 -0.000002560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156736 RMS 0.000029350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107251 RMS 0.000015390 Search for a local minimum. Step number 10 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.43D-06 DEPred=-2.02D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 2.4000D+00 6.1751D-02 Trust test= 1.20D+00 RLast= 2.06D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00256 0.00379 0.00451 0.00781 0.01063 Eigenvalues --- 0.01393 0.01438 0.01566 0.02209 0.04242 Eigenvalues --- 0.05476 0.05613 0.05847 0.05904 0.06945 Eigenvalues --- 0.07219 0.07382 0.07530 0.07851 0.08049 Eigenvalues --- 0.08602 0.08958 0.13251 0.15295 0.15790 Eigenvalues --- 0.15898 0.15963 0.15986 0.15995 0.16008 Eigenvalues --- 0.16020 0.16157 0.16697 0.16937 0.18507 Eigenvalues --- 0.21046 0.24414 0.24776 0.27077 0.30060 Eigenvalues --- 0.30524 0.33258 0.33837 0.34038 0.34198 Eigenvalues --- 0.34346 0.34401 0.34580 0.34657 0.34666 Eigenvalues --- 0.34739 0.34853 0.35002 0.35112 0.36066 Eigenvalues --- 0.41170 0.43096 0.44691 0.54338 0.54492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.23178186D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34781 -0.32226 -0.16683 0.18712 -0.06556 RFO-DIIS coefs: 0.02503 -0.00998 0.00467 Iteration 1 RMS(Cart)= 0.00080443 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82268 -0.00000 -0.00012 0.00012 0.00000 2.82268 R2 2.06671 0.00001 -0.00001 0.00004 0.00003 2.06674 R3 2.06835 -0.00000 -0.00001 0.00000 -0.00001 2.06834 R4 2.05900 -0.00000 0.00002 -0.00001 0.00001 2.05901 R5 2.65776 -0.00000 0.00005 -0.00001 0.00003 2.65779 R6 2.53189 -0.00001 0.00001 -0.00004 -0.00004 2.53186 R7 2.79784 0.00001 -0.00021 0.00028 0.00007 2.79792 R8 2.74449 0.00011 0.00031 0.00004 0.00035 2.74484 R9 2.93889 -0.00001 -0.00010 -0.00000 -0.00010 2.93880 R10 2.88341 -0.00002 0.00001 -0.00002 -0.00001 2.88340 R11 2.68574 -0.00005 -0.00001 -0.00010 -0.00011 2.68563 R12 2.84009 0.00001 0.00011 0.00000 0.00012 2.84021 R13 2.07559 0.00000 0.00002 0.00000 0.00002 2.07561 R14 2.06460 -0.00002 -0.00011 0.00002 -0.00009 2.06451 R15 2.04022 -0.00000 0.00003 -0.00004 -0.00002 2.04020 R16 2.05996 0.00000 -0.00003 0.00002 -0.00001 2.05995 R17 2.06315 -0.00001 0.00004 -0.00007 -0.00003 2.06312 R18 2.06139 0.00000 -0.00001 0.00001 -0.00000 2.06139 R19 1.82502 -0.00001 0.00008 -0.00009 -0.00001 1.82501 R20 2.06061 -0.00001 -0.00013 0.00006 -0.00007 2.06054 R21 2.07749 -0.00000 0.00012 -0.00013 -0.00000 2.07749 R22 2.05987 -0.00002 0.00001 -0.00008 -0.00007 2.05980 A1 1.95470 -0.00001 -0.00017 0.00005 -0.00012 1.95459 A2 1.93934 0.00002 0.00006 0.00006 0.00012 1.93946 A3 1.91864 0.00000 0.00001 0.00004 0.00005 1.91869 A4 1.87211 0.00000 0.00006 -0.00004 0.00002 1.87213 A5 1.88689 0.00001 0.00016 -0.00011 0.00005 1.88694 A6 1.88994 -0.00001 -0.00012 0.00000 -0.00012 1.88982 A7 2.09952 -0.00003 -0.00010 -0.00003 -0.00013 2.09939 A8 2.22695 0.00003 0.00006 0.00012 0.00017 2.22712 A9 1.95486 0.00001 0.00006 -0.00012 -0.00005 1.95481 A10 1.89209 -0.00001 -0.00002 -0.00010 -0.00009 1.89199 A11 2.11763 0.00001 0.00029 -0.00032 -0.00001 2.11762 A12 2.07429 0.00000 -0.00053 0.00043 -0.00007 2.07422 A13 1.79084 0.00000 -0.00003 -0.00001 -0.00004 1.79080 A14 1.97993 -0.00001 -0.00039 0.00037 -0.00003 1.97990 A15 1.92484 0.00000 0.00005 -0.00004 0.00000 1.92484 A16 1.94599 0.00002 0.00011 0.00009 0.00020 1.94619 A17 1.98551 -0.00000 0.00001 -0.00005 -0.00004 1.98547 A18 1.84096 -0.00002 0.00023 -0.00033 -0.00010 1.84087 A19 1.80407 -0.00000 0.00007 -0.00017 -0.00009 1.80398 A20 1.90692 -0.00000 -0.00036 0.00016 -0.00020 1.90672 A21 1.93997 0.00002 0.00025 0.00003 0.00027 1.94024 A22 1.95085 -0.00000 -0.00047 0.00022 -0.00026 1.95059 A23 2.00085 -0.00001 0.00020 -0.00017 0.00003 2.00088 A24 1.86098 0.00001 0.00027 -0.00005 0.00022 1.86120 A25 1.91011 0.00000 -0.00020 0.00020 0.00001 1.91013 A26 2.18122 -0.00001 0.00004 -0.00008 -0.00005 2.18117 A27 2.18378 0.00000 0.00022 -0.00013 0.00008 2.18386 A28 1.94345 0.00000 -0.00040 0.00033 -0.00007 1.94338 A29 1.92399 -0.00002 0.00010 -0.00017 -0.00007 1.92392 A30 1.90562 -0.00000 0.00014 -0.00014 0.00000 1.90562 A31 1.90676 0.00001 0.00015 -0.00000 0.00015 1.90690 A32 1.88564 0.00000 0.00012 -0.00008 0.00004 1.88568 A33 1.89744 0.00001 -0.00011 0.00006 -0.00005 1.89740 A34 1.87320 -0.00003 0.00007 -0.00024 -0.00017 1.87303 A35 1.91867 0.00000 -0.00050 0.00042 -0.00008 1.91860 A36 1.98644 -0.00004 -0.00000 -0.00034 -0.00034 1.98610 A37 1.89691 0.00000 -0.00017 0.00013 -0.00004 1.89687 A38 1.88849 0.00001 0.00005 0.00000 0.00006 1.88854 A39 1.87644 0.00001 0.00055 -0.00020 0.00034 1.87678 A40 1.89375 0.00001 0.00012 -0.00002 0.00010 1.89385 D1 -1.09904 -0.00002 -0.00085 -0.00123 -0.00208 -1.10112 D2 2.11350 -0.00001 -0.00122 -0.00070 -0.00192 2.11158 D3 0.99434 -0.00002 -0.00084 -0.00121 -0.00206 0.99228 D4 -2.07631 -0.00001 -0.00122 -0.00068 -0.00190 -2.07821 D5 3.08618 -0.00002 -0.00095 -0.00115 -0.00210 3.08408 D6 0.01553 -0.00001 -0.00133 -0.00061 -0.00194 0.01359 D7 2.97952 -0.00000 -0.00047 -0.00003 -0.00050 2.97902 D8 0.48487 -0.00001 -0.00000 -0.00022 -0.00022 0.48465 D9 -0.22269 -0.00001 -0.00014 -0.00048 -0.00062 -0.22332 D10 -2.71734 -0.00001 0.00032 -0.00067 -0.00035 -2.71769 D11 3.06491 0.00000 0.00040 -0.00027 0.00013 3.06505 D12 0.05399 -0.00000 -0.00009 -0.00015 -0.00025 0.05374 D13 -0.01061 0.00001 0.00005 0.00023 0.00028 -0.01033 D14 -3.02154 0.00001 -0.00044 0.00034 -0.00010 -3.02164 D15 0.34181 0.00001 0.00016 0.00053 0.00069 0.34250 D16 -1.75984 -0.00002 0.00025 0.00024 0.00049 -1.75935 D17 2.46280 0.00001 0.00018 0.00045 0.00063 2.46343 D18 2.85507 0.00001 0.00004 0.00040 0.00045 2.85552 D19 0.75342 -0.00001 0.00013 0.00011 0.00024 0.75366 D20 -1.30713 0.00001 0.00006 0.00032 0.00038 -1.30674 D21 -1.00813 0.00001 0.00071 -0.00016 0.00054 -1.00759 D22 1.11332 -0.00000 0.00040 -0.00008 0.00032 1.11365 D23 -3.05751 -0.00001 0.00043 -0.00023 0.00020 -3.05731 D24 2.84491 0.00001 0.00099 -0.00014 0.00085 2.84577 D25 -1.31682 -0.00000 0.00069 -0.00006 0.00063 -1.31618 D26 0.79553 -0.00001 0.00072 -0.00021 0.00051 0.79604 D27 -0.33211 -0.00000 -0.00014 -0.00036 -0.00050 -0.33261 D28 1.74724 -0.00001 -0.00082 -0.00012 -0.00094 1.74630 D29 -2.48696 0.00000 -0.00056 -0.00006 -0.00063 -2.48759 D30 1.79283 0.00000 -0.00057 0.00012 -0.00045 1.79237 D31 -2.41100 -0.00001 -0.00125 0.00036 -0.00089 -2.41190 D32 -0.36202 0.00001 -0.00099 0.00041 -0.00058 -0.36261 D33 -2.41113 -0.00000 -0.00018 -0.00028 -0.00046 -2.41159 D34 -0.33178 -0.00001 -0.00086 -0.00004 -0.00090 -0.33268 D35 1.71720 0.00000 -0.00060 0.00002 -0.00059 1.71661 D36 -1.09373 0.00001 -0.00083 0.00057 -0.00026 -1.09398 D37 1.02553 0.00001 -0.00084 0.00067 -0.00017 1.02536 D38 3.10881 0.00000 -0.00082 0.00056 -0.00026 3.10855 D39 -3.10511 -0.00001 -0.00061 0.00029 -0.00032 -3.10544 D40 -0.98586 -0.00000 -0.00062 0.00039 -0.00023 -0.98609 D41 1.09743 -0.00001 -0.00060 0.00027 -0.00033 1.09710 D42 1.01480 -0.00000 -0.00085 0.00051 -0.00034 1.01446 D43 3.13405 -0.00000 -0.00086 0.00061 -0.00025 3.13380 D44 -1.06585 -0.00001 -0.00084 0.00049 -0.00034 -1.06619 D45 -0.90520 0.00001 0.00129 0.00062 0.00191 -0.90329 D46 1.09572 0.00001 0.00129 0.00055 0.00184 1.09756 D47 -3.04934 0.00003 0.00160 0.00040 0.00200 -3.04734 D48 0.22266 -0.00000 0.00005 0.00012 0.00017 0.22283 D49 -3.04984 -0.00000 0.00053 0.00001 0.00053 -3.04930 D50 -1.82611 0.00001 0.00066 -0.00008 0.00058 -1.82553 D51 1.18458 0.00001 0.00113 -0.00019 0.00094 1.18552 D52 2.33683 0.00001 0.00052 -0.00006 0.00046 2.33729 D53 -0.93567 0.00001 0.00099 -0.00017 0.00083 -0.93484 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002989 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-2.054440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095370 0.100829 0.001809 2 6 0 -0.026142 0.071964 1.493622 3 7 0 1.219590 0.087307 2.146300 4 6 0 0.985633 0.279834 3.595561 5 6 0 -0.504240 -0.135734 3.756982 6 6 0 -1.043857 -0.044533 2.357189 7 1 0 -2.077985 -0.183255 2.079824 8 1 0 -0.553849 -1.161517 4.146488 9 1 0 -1.014567 0.500053 4.484220 10 6 0 1.220441 1.713151 4.063137 11 1 0 2.257696 2.013936 3.915128 12 1 0 0.565895 2.398947 3.521674 13 1 0 0.996923 1.783822 5.128491 14 8 0 1.887586 -0.517844 4.350498 15 1 0 1.822608 -1.421081 4.014910 16 6 0 2.384238 0.704878 1.536396 17 1 0 2.586711 0.242570 0.569841 18 1 0 2.282871 1.788915 1.384139 19 1 0 3.249440 0.524456 2.174342 20 1 0 0.323221 1.023592 -0.409789 21 1 0 0.463518 -0.732631 -0.435177 22 1 0 -1.132474 0.024697 -0.323467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493697 0.000000 3 N 2.515581 1.406440 0.000000 4 C 3.757081 2.342017 1.480594 0.000000 5 C 3.784767 2.322610 2.369732 1.555144 0.000000 6 C 2.543339 1.339800 2.277070 2.399501 1.502972 7 H 2.886107 2.149146 3.309324 3.449299 2.300390 8 H 4.356843 2.972818 2.950491 2.179683 1.098365 9 H 4.593072 3.178666 3.260012 2.199775 1.092490 10 C 4.563478 3.293915 2.513490 1.525831 2.546887 11 H 4.950854 3.853682 2.813949 2.174253 3.503481 12 H 4.255358 3.142986 2.768149 2.161546 2.761370 13 H 5.505310 4.146010 3.438198 2.147553 2.796287 14 O 4.819333 3.488836 2.381369 1.421176 2.493813 15 H 4.701046 3.464672 2.475998 1.941518 2.670742 16 C 2.977968 2.492457 1.452509 2.525256 3.739109 17 H 2.745234 2.776594 2.092450 3.423422 4.455890 18 H 3.227460 2.879487 2.146374 2.974985 4.135534 19 H 4.010875 3.376029 2.076578 2.684124 4.126828 20 H 1.093674 2.156531 2.865955 4.127323 4.403489 21 H 1.094517 2.146487 2.812112 4.188620 4.343621 22 H 1.089580 2.127913 3.411140 4.462090 4.131643 6 7 8 9 10 6 C 0.000000 7 H 1.079628 0.000000 8 H 2.165491 2.747924 0.000000 9 H 2.195835 2.716411 1.757025 0.000000 10 C 3.335680 4.290630 3.379167 2.577630 0.000000 11 H 4.191028 5.195586 4.247565 3.650124 1.090080 12 H 3.149273 3.966964 3.784326 2.651443 1.091755 13 H 3.897150 4.755925 3.470482 2.471688 1.090841 14 O 3.576404 4.581885 2.533089 3.078390 2.346273 15 H 3.586021 4.526743 2.394209 3.458405 3.191918 16 C 3.603770 4.582088 4.350674 4.503720 2.958962 17 H 4.056854 4.921459 4.962557 5.325209 4.028947 18 H 3.921157 4.836372 4.937874 4.705822 2.882972 19 H 4.334695 5.375058 4.604006 4.849524 3.016186 20 H 3.265879 3.663393 5.128705 5.100499 4.613845 21 H 3.246994 3.617497 4.712816 5.282491 5.175868 22 H 2.683014 2.590954 4.660730 4.832568 5.256366 11 12 13 14 15 11 H 0.000000 12 H 1.779110 0.000000 13 H 1.764866 1.773704 0.000000 14 O 2.595464 3.307792 2.587705 0.000000 15 H 3.463899 4.051571 3.491879 0.965753 0.000000 16 C 2.718089 3.180814 3.998988 3.108196 3.313330 17 H 3.799596 4.176958 5.067955 3.919231 3.901293 18 H 2.541097 2.808773 3.959023 3.778449 4.175748 19 H 2.496485 3.539836 3.922605 2.770684 3.034576 20 H 4.840236 4.172158 5.630664 5.242481 5.272812 21 H 5.448656 5.047171 6.129556 4.997679 4.703655 22 H 5.780658 4.827694 6.111685 5.591160 5.444658 16 17 18 19 20 16 C 0.000000 17 H 1.090391 0.000000 18 H 1.099361 1.773861 0.000000 19 H 1.090001 1.758720 1.776945 0.000000 20 H 2.852544 2.587094 2.764801 3.935687 0.000000 21 H 3.105270 2.543428 3.602519 4.018859 1.762000 22 H 4.035964 3.831162 4.206300 5.068529 1.767567 21 22 21 H 0.000000 22 H 1.770089 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714515 -0.096927 0.011847 2 6 0 1.292531 0.359112 -0.021643 3 7 0 0.261575 -0.553423 -0.308838 4 6 0 -1.036189 0.111931 -0.053360 5 6 0 -0.657064 1.619767 -0.087531 6 6 0 0.831040 1.608573 0.123050 7 1 0 1.448293 2.486403 0.241417 8 1 0 -0.926665 2.038801 -1.066373 9 1 0 -1.218664 2.184791 0.660057 10 6 0 -1.665125 -0.276668 1.281402 11 1 0 -1.896503 -1.341347 1.316026 12 1 0 -0.990831 -0.027814 2.103187 13 1 0 -2.596372 0.275899 1.413244 14 8 0 -1.985065 -0.262456 -1.042911 15 1 0 -1.578050 -0.107112 -1.904819 16 6 0 0.396784 -1.966743 -0.002200 17 1 0 1.272679 -2.374550 -0.507624 18 1 0 0.489561 -2.180630 1.072155 19 1 0 -0.477827 -2.492392 -0.385412 20 1 0 2.889408 -0.835033 0.799714 21 1 0 3.002615 -0.560174 -0.937031 22 1 0 3.372902 0.752505 0.191232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4337889 1.4917869 1.1591956 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 491.5648686008 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.94D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000093 -0.000043 -0.000016 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.657108925 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005733 -0.000005277 0.000003130 2 6 -0.000004883 -0.000021217 0.000005247 3 7 0.000005128 -0.000016781 0.000012397 4 6 -0.000012276 0.000006647 -0.000003426 5 6 0.000005663 -0.000016830 -0.000008362 6 6 -0.000008827 0.000027041 0.000004117 7 1 -0.000003294 -0.000000215 0.000003233 8 1 -0.000000029 0.000004847 0.000000886 9 1 -0.000003932 0.000002588 -0.000001816 10 6 0.000003794 -0.000000239 -0.000008548 11 1 -0.000002061 0.000002122 0.000001340 12 1 -0.000000593 -0.000000161 0.000000843 13 1 0.000001360 -0.000003829 0.000003105 14 8 -0.000004335 -0.000006725 0.000006554 15 1 0.000006009 0.000003674 -0.000008749 16 6 0.000010163 0.000020707 -0.000010171 17 1 0.000003974 -0.000002568 0.000001999 18 1 0.000003353 -0.000009135 -0.000001876 19 1 -0.000000461 0.000004003 -0.000002043 20 1 -0.000007857 0.000007944 0.000000087 21 1 0.000003597 0.000008329 0.000001645 22 1 -0.000000225 -0.000004924 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027041 RMS 0.000007683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023853 RMS 0.000004539 Search for a local minimum. Step number 11 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -2.74D-07 DEPred=-2.05D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.91D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00255 0.00390 0.00454 0.00528 0.01007 Eigenvalues --- 0.01414 0.01450 0.01592 0.02211 0.04343 Eigenvalues --- 0.05439 0.05608 0.05848 0.05962 0.06950 Eigenvalues --- 0.07219 0.07393 0.07548 0.07846 0.08106 Eigenvalues --- 0.08649 0.08988 0.13266 0.15654 0.15778 Eigenvalues --- 0.15824 0.15964 0.15990 0.15994 0.16018 Eigenvalues --- 0.16060 0.16175 0.16800 0.17099 0.18500 Eigenvalues --- 0.21465 0.24601 0.24868 0.27202 0.30311 Eigenvalues --- 0.30753 0.33197 0.33720 0.34060 0.34178 Eigenvalues --- 0.34346 0.34447 0.34588 0.34662 0.34676 Eigenvalues --- 0.34808 0.34854 0.35081 0.35108 0.36061 Eigenvalues --- 0.41233 0.43139 0.43746 0.54358 0.54526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.08743161D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60380 -0.45367 -0.18113 0.03892 0.00448 RFO-DIIS coefs: -0.00990 -0.00514 0.00446 -0.00182 Iteration 1 RMS(Cart)= 0.00051527 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82268 -0.00001 0.00002 -0.00004 -0.00002 2.82266 R2 2.06674 0.00000 0.00001 0.00001 0.00002 2.06676 R3 2.06834 -0.00000 -0.00001 -0.00001 -0.00002 2.06832 R4 2.05901 0.00000 0.00001 -0.00000 0.00000 2.05901 R5 2.65779 0.00001 0.00005 -0.00002 0.00003 2.65781 R6 2.53186 0.00000 -0.00006 0.00005 -0.00000 2.53185 R7 2.79792 -0.00001 0.00014 -0.00014 -0.00000 2.79792 R8 2.74484 0.00002 0.00025 -0.00010 0.00015 2.74500 R9 2.93880 0.00000 -0.00012 0.00008 -0.00004 2.93876 R10 2.88340 -0.00000 0.00006 -0.00006 -0.00000 2.88340 R11 2.68563 0.00000 -0.00002 -0.00001 -0.00002 2.68561 R12 2.84021 -0.00001 0.00013 -0.00013 0.00001 2.84021 R13 2.07561 -0.00000 0.00003 -0.00004 -0.00001 2.07560 R14 2.06451 0.00000 -0.00009 0.00007 -0.00002 2.06449 R15 2.04020 0.00000 -0.00002 0.00002 0.00000 2.04020 R16 2.05995 -0.00000 -0.00003 0.00002 -0.00001 2.05995 R17 2.06312 -0.00000 -0.00000 -0.00001 -0.00001 2.06311 R18 2.06139 0.00000 -0.00001 0.00002 0.00001 2.06140 R19 1.82501 -0.00000 0.00002 -0.00002 0.00000 1.82501 R20 2.06054 0.00000 -0.00009 0.00007 -0.00001 2.06053 R21 2.07749 -0.00001 0.00001 -0.00004 -0.00002 2.07747 R22 2.05980 -0.00000 -0.00003 0.00001 -0.00003 2.05978 A1 1.95459 -0.00000 -0.00016 0.00010 -0.00006 1.95452 A2 1.93946 0.00000 0.00013 -0.00008 0.00006 1.93951 A3 1.91869 -0.00000 0.00009 -0.00008 0.00001 1.91870 A4 1.87213 0.00000 -0.00000 0.00002 0.00002 1.87215 A5 1.88694 -0.00000 0.00007 -0.00007 -0.00000 1.88694 A6 1.88982 0.00000 -0.00013 0.00011 -0.00002 1.88980 A7 2.09939 -0.00001 -0.00006 -0.00001 -0.00007 2.09932 A8 2.22712 -0.00000 0.00012 -0.00006 0.00006 2.22719 A9 1.95481 0.00001 -0.00005 0.00008 0.00003 1.95484 A10 1.89199 -0.00001 0.00004 -0.00009 -0.00005 1.89194 A11 2.11762 0.00000 -0.00001 -0.00000 -0.00001 2.11761 A12 2.07422 0.00001 -0.00001 0.00001 -0.00000 2.07422 A13 1.79080 0.00000 -0.00008 0.00007 -0.00001 1.79080 A14 1.97990 0.00000 -0.00002 0.00001 -0.00001 1.97989 A15 1.92484 -0.00001 0.00006 -0.00012 -0.00006 1.92478 A16 1.94619 -0.00000 0.00009 -0.00003 0.00006 1.94625 A17 1.98547 0.00000 -0.00005 0.00005 0.00000 1.98547 A18 1.84087 0.00000 0.00001 0.00001 0.00002 1.84089 A19 1.80398 0.00000 0.00005 -0.00007 -0.00002 1.80396 A20 1.90672 0.00000 -0.00026 0.00024 -0.00002 1.90670 A21 1.94024 -0.00000 0.00015 -0.00009 0.00005 1.94029 A22 1.95059 0.00000 -0.00026 0.00024 -0.00002 1.95058 A23 2.00088 -0.00001 0.00009 -0.00015 -0.00006 2.00082 A24 1.86120 0.00000 0.00020 -0.00013 0.00007 1.86128 A25 1.91013 -0.00001 -0.00000 -0.00005 -0.00005 1.91008 A26 2.18117 0.00001 -0.00006 0.00008 0.00003 2.18120 A27 2.18386 -0.00000 0.00010 -0.00008 0.00002 2.18388 A28 1.94338 0.00000 -0.00018 0.00018 -0.00001 1.94337 A29 1.92392 0.00000 0.00005 -0.00005 0.00000 1.92392 A30 1.90562 -0.00001 0.00002 -0.00006 -0.00004 1.90559 A31 1.90690 -0.00000 0.00011 -0.00007 0.00004 1.90694 A32 1.88568 -0.00000 0.00005 -0.00005 0.00000 1.88568 A33 1.89740 0.00000 -0.00004 0.00004 -0.00000 1.89740 A34 1.87303 -0.00001 0.00006 -0.00012 -0.00006 1.87297 A35 1.91860 -0.00000 -0.00010 0.00007 -0.00003 1.91856 A36 1.98610 0.00001 -0.00011 0.00008 -0.00003 1.98607 A37 1.89687 0.00000 -0.00018 0.00013 -0.00005 1.89681 A38 1.88854 -0.00000 0.00001 0.00002 0.00003 1.88858 A39 1.87678 -0.00000 0.00034 -0.00026 0.00008 1.87686 A40 1.89385 -0.00000 0.00007 -0.00006 0.00001 1.89387 D1 -1.10112 -0.00001 -0.00126 -0.00010 -0.00136 -1.10248 D2 2.11158 -0.00001 -0.00147 -0.00031 -0.00178 2.10980 D3 0.99228 -0.00000 -0.00128 -0.00006 -0.00134 0.99094 D4 -2.07821 -0.00001 -0.00149 -0.00027 -0.00176 -2.07997 D5 3.08408 -0.00000 -0.00130 -0.00002 -0.00132 3.08276 D6 0.01359 -0.00001 -0.00151 -0.00023 -0.00174 0.01185 D7 2.97902 -0.00000 -0.00031 0.00004 -0.00027 2.97874 D8 0.48465 -0.00000 -0.00033 0.00016 -0.00018 0.48447 D9 -0.22332 0.00000 -0.00013 0.00021 0.00008 -0.22323 D10 -2.71769 -0.00000 -0.00015 0.00033 0.00017 -2.71751 D11 3.06505 -0.00000 0.00026 -0.00017 0.00009 3.06514 D12 0.05374 0.00000 -0.00007 0.00021 0.00014 0.05388 D13 -0.01033 -0.00001 0.00007 -0.00037 -0.00029 -0.01062 D14 -3.02164 -0.00000 -0.00026 0.00001 -0.00025 -3.02188 D15 0.34250 -0.00000 0.00013 0.00002 0.00015 0.34266 D16 -1.75935 -0.00000 0.00009 0.00000 0.00010 -1.75926 D17 2.46343 -0.00000 0.00006 0.00006 0.00012 2.46355 D18 2.85552 -0.00000 0.00016 -0.00010 0.00006 2.85558 D19 0.75366 0.00000 0.00012 -0.00012 0.00000 0.75366 D20 -1.30674 -0.00000 0.00008 -0.00006 0.00003 -1.30672 D21 -1.00759 -0.00001 -0.00034 -0.00024 -0.00057 -1.00817 D22 1.11365 -0.00000 -0.00047 -0.00011 -0.00058 1.11307 D23 -3.05731 -0.00000 -0.00058 -0.00004 -0.00062 -3.05793 D24 2.84577 -0.00000 -0.00039 -0.00007 -0.00046 2.84531 D25 -1.31618 -0.00000 -0.00052 0.00006 -0.00046 -1.31664 D26 0.79604 -0.00000 -0.00063 0.00013 -0.00050 0.79555 D27 -0.33261 -0.00000 -0.00008 -0.00023 -0.00031 -0.33292 D28 1.74630 -0.00000 -0.00047 0.00012 -0.00036 1.74595 D29 -2.48759 -0.00000 -0.00029 0.00004 -0.00025 -2.48784 D30 1.79237 -0.00000 -0.00011 -0.00019 -0.00030 1.79207 D31 -2.41190 0.00000 -0.00050 0.00016 -0.00034 -2.41224 D32 -0.36261 0.00000 -0.00033 0.00008 -0.00024 -0.36285 D33 -2.41159 -0.00000 -0.00007 -0.00016 -0.00023 -2.41182 D34 -0.33268 0.00000 -0.00046 0.00019 -0.00027 -0.33295 D35 1.71661 0.00000 -0.00029 0.00012 -0.00017 1.71644 D36 -1.09398 0.00000 0.00005 0.00012 0.00017 -1.09381 D37 1.02536 0.00000 0.00010 0.00012 0.00022 1.02558 D38 3.10855 0.00000 0.00008 0.00011 0.00019 3.10874 D39 -3.10544 -0.00000 0.00011 0.00004 0.00015 -3.10528 D40 -0.98609 0.00000 0.00016 0.00004 0.00020 -0.98589 D41 1.09710 0.00000 0.00014 0.00003 0.00017 1.09727 D42 1.01446 -0.00000 0.00011 -0.00001 0.00010 1.01456 D43 3.13380 -0.00000 0.00016 -0.00002 0.00015 3.13395 D44 -1.06619 -0.00000 0.00015 -0.00003 0.00012 -1.06607 D45 -0.90329 0.00001 0.00100 -0.00002 0.00098 -0.90232 D46 1.09756 0.00001 0.00090 0.00002 0.00092 1.09848 D47 -3.04734 0.00001 0.00099 0.00003 0.00101 -3.04633 D48 0.22283 0.00000 0.00003 0.00034 0.00037 0.22320 D49 -3.04930 0.00000 0.00035 -0.00002 0.00033 -3.04898 D50 -1.82553 0.00000 0.00043 -0.00001 0.00042 -1.82511 D51 1.18552 -0.00000 0.00075 -0.00037 0.00037 1.18590 D52 2.33729 0.00000 0.00029 0.00009 0.00038 2.33768 D53 -0.93484 0.00000 0.00061 -0.00027 0.00034 -0.93450 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002158 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-5.383372D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095342 0.100970 0.001901 2 6 0 -0.026209 0.071884 1.493705 3 7 0 1.219540 0.087096 2.146386 4 6 0 0.985542 0.279803 3.595615 5 6 0 -0.504317 -0.135741 3.757029 6 6 0 -1.043968 -0.044264 2.357263 7 1 0 -2.078154 -0.182614 2.079919 8 1 0 -0.553917 -1.161604 4.146313 9 1 0 -1.014646 0.499939 4.484344 10 6 0 1.220420 1.713164 4.063019 11 1 0 2.257656 2.013918 3.914847 12 1 0 0.565779 2.398906 3.521608 13 1 0 0.997049 1.783896 5.128405 14 8 0 1.887473 -0.517841 4.350592 15 1 0 1.823068 -1.420909 4.014438 16 6 0 2.384312 0.704561 1.536419 17 1 0 2.587038 0.241795 0.570144 18 1 0 2.282809 1.788498 1.383628 19 1 0 3.249337 0.524568 2.174702 20 1 0 0.322080 1.024405 -0.409406 21 1 0 0.464654 -0.731640 -0.435260 22 1 0 -1.132317 0.023569 -0.323493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493688 0.000000 3 N 2.515536 1.406454 0.000000 4 C 3.757002 2.341985 1.480593 0.000000 5 C 3.784743 2.322570 2.369706 1.555123 0.000000 6 C 2.543367 1.339797 2.277102 2.399468 1.502976 7 H 2.886195 2.149161 3.309372 3.449260 2.300404 8 H 4.356665 2.972591 2.950272 2.179646 1.098362 9 H 4.593103 3.178704 3.260073 2.199784 1.092479 10 C 4.563231 3.293822 2.513480 1.525830 2.546918 11 H 4.950466 3.853500 2.813855 2.174244 3.503488 12 H 4.255106 3.142909 2.768232 2.161545 2.761334 13 H 5.505143 4.145972 3.438178 2.147527 2.796386 14 O 4.819294 3.488805 2.381304 1.421164 2.493787 15 H 4.700731 3.464442 2.475469 1.941465 2.671074 16 C 2.977877 2.492533 1.452590 2.525325 3.739170 17 H 2.745522 2.776850 2.092492 3.423406 4.455922 18 H 3.226844 2.879313 2.146418 2.975223 4.135674 19 H 4.010907 3.376075 2.076599 2.683966 4.126704 20 H 1.093685 2.156486 2.866366 4.127324 4.403186 21 H 1.094506 2.146509 2.811597 4.188352 4.343879 22 H 1.089582 2.127913 3.411094 4.462105 4.131637 6 7 8 9 10 6 C 0.000000 7 H 1.079629 0.000000 8 H 2.165479 2.748036 0.000000 9 H 2.195789 2.716282 1.757061 0.000000 10 C 3.335508 4.290367 3.379275 2.577779 0.000000 11 H 4.190812 5.195282 4.247641 3.650263 1.090077 12 H 3.148979 3.966497 3.784337 2.651543 1.091753 13 H 3.897069 4.755765 3.470731 2.471897 1.090845 14 O 3.576448 4.581978 2.533089 3.078320 2.346282 15 H 3.586263 4.527170 2.394721 3.458770 3.191858 16 C 3.603836 4.582147 4.350553 4.503893 2.958992 17 H 4.057072 4.921743 4.962269 5.325385 4.028989 18 H 3.921024 4.836124 4.937869 4.706170 2.883312 19 H 4.334671 5.375058 4.603821 4.849392 3.015793 20 H 3.265363 3.662615 5.128409 5.100067 4.613457 21 H 3.247555 3.618483 4.713084 5.282766 5.175207 22 H 2.683069 2.591044 4.660295 4.832812 5.256576 11 12 13 14 15 11 H 0.000000 12 H 1.779129 0.000000 13 H 1.764869 1.773705 0.000000 14 O 2.595518 3.307795 2.587632 0.000000 15 H 3.463643 4.051500 3.491991 0.965753 0.000000 16 C 2.717973 3.181013 3.998978 3.108165 3.312582 17 H 3.799467 4.177290 5.067927 3.918958 3.900180 18 H 2.541361 2.809226 3.959363 3.778673 4.175263 19 H 2.495936 3.539602 3.922125 2.770522 3.033769 20 H 4.839912 4.171512 5.630254 5.242763 5.272848 21 H 5.447602 5.046519 6.129089 4.997450 4.703211 22 H 5.780737 4.828101 6.111967 5.591004 5.444122 16 17 18 19 20 16 C 0.000000 17 H 1.090384 0.000000 18 H 1.099349 1.773866 0.000000 19 H 1.089986 1.758752 1.776934 0.000000 20 H 2.853303 2.588828 2.764646 3.936532 0.000000 21 H 3.104075 2.542229 3.600714 4.018012 1.762013 22 H 4.036050 3.831424 4.206224 5.068616 1.767575 21 22 21 H 0.000000 22 H 1.770069 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714431 -0.096941 0.011906 2 6 0 1.292493 0.359196 -0.021805 3 7 0 0.261548 -0.553396 -0.308932 4 6 0 -1.036192 0.111960 -0.053341 5 6 0 -0.657100 1.619777 -0.087774 6 6 0 0.830977 1.608629 0.123030 7 1 0 1.448185 2.486465 0.241593 8 1 0 -0.926534 2.038564 -1.066764 9 1 0 -1.218749 2.184976 0.659630 10 6 0 -1.664936 -0.276547 1.281538 11 1 0 -1.896128 -1.341257 1.316334 12 1 0 -0.990631 -0.027416 2.103225 13 1 0 -2.596274 0.275885 1.413337 14 8 0 -1.985128 -0.262597 -1.042752 15 1 0 -1.577821 -0.108155 -1.904685 16 6 0 0.396824 -1.966769 -0.002179 17 1 0 1.272398 -2.374673 -0.508066 18 1 0 0.490199 -2.180499 1.072143 19 1 0 -0.478079 -2.492328 -0.384803 20 1 0 2.889433 -0.833896 0.800840 21 1 0 3.002233 -0.561618 -0.936350 22 1 0 3.372972 0.752675 0.189853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4337238 1.4918504 1.1592261 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 491.5668934799 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.95D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000018 -0.000008 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.657108993 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002239 -0.000001978 -0.000001725 2 6 0.000006000 0.000007809 -0.000005409 3 7 0.000019021 -0.000012223 0.000000142 4 6 0.000003906 0.000009060 -0.000012334 5 6 -0.000002963 -0.000003137 -0.000011982 6 6 0.000000516 0.000005341 0.000001077 7 1 -0.000000539 -0.000007662 0.000002029 8 1 -0.000001870 0.000006377 0.000003703 9 1 -0.000000895 0.000003625 0.000008309 10 6 -0.000006707 -0.000006533 0.000002133 11 1 -0.000001995 0.000003471 0.000000845 12 1 -0.000000067 0.000001705 -0.000000204 13 1 0.000002151 -0.000000372 0.000001654 14 8 0.000003937 -0.000009854 0.000012079 15 1 0.000002138 0.000000227 -0.000003057 16 6 -0.000036772 0.000005696 0.000007612 17 1 0.000007931 -0.000002191 -0.000001558 18 1 0.000003488 -0.000005655 -0.000001059 19 1 0.000007055 -0.000000330 -0.000003109 20 1 -0.000003851 0.000001927 -0.000001644 21 1 0.000002347 0.000004098 0.000002405 22 1 -0.000000591 0.000000601 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036772 RMS 0.000007129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016928 RMS 0.000003628 Search for a local minimum. Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -6.76D-08 DEPred=-5.38D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.63D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00264 0.00338 0.00403 0.00461 0.00986 Eigenvalues --- 0.01448 0.01468 0.01626 0.02269 0.04390 Eigenvalues --- 0.05485 0.05609 0.05849 0.06000 0.06982 Eigenvalues --- 0.07219 0.07386 0.07546 0.07853 0.08116 Eigenvalues --- 0.08773 0.09008 0.13347 0.15541 0.15793 Eigenvalues --- 0.15915 0.15965 0.15983 0.16006 0.16020 Eigenvalues --- 0.16045 0.16156 0.16901 0.17234 0.18503 Eigenvalues --- 0.21380 0.24425 0.24927 0.27153 0.30055 Eigenvalues --- 0.30593 0.33126 0.33702 0.34051 0.34186 Eigenvalues --- 0.34339 0.34534 0.34585 0.34661 0.34682 Eigenvalues --- 0.34850 0.34904 0.34960 0.35129 0.36061 Eigenvalues --- 0.41227 0.43111 0.45493 0.54358 0.54507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.44183352D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29069 -0.11877 -0.25269 0.08387 -0.00311 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023820 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82266 0.00000 -0.00000 0.00001 0.00000 2.82266 R2 2.06676 0.00000 0.00001 -0.00000 0.00001 2.06677 R3 2.06832 -0.00000 -0.00001 -0.00001 -0.00001 2.06830 R4 2.05901 0.00000 -0.00000 0.00000 0.00000 2.05901 R5 2.65781 0.00000 -0.00000 0.00002 0.00002 2.65783 R6 2.53185 0.00000 0.00001 -0.00001 -0.00000 2.53185 R7 2.79792 0.00000 0.00000 0.00002 0.00002 2.79794 R8 2.74500 -0.00002 0.00006 -0.00006 -0.00000 2.74500 R9 2.93876 0.00000 0.00002 -0.00002 -0.00000 2.93875 R10 2.88340 -0.00000 -0.00003 0.00002 -0.00000 2.88340 R11 2.68561 0.00001 -0.00003 0.00006 0.00003 2.68564 R12 2.84021 -0.00000 -0.00002 0.00002 -0.00001 2.84021 R13 2.07560 -0.00000 -0.00001 -0.00001 -0.00002 2.07559 R14 2.06449 0.00001 -0.00000 0.00002 0.00002 2.06451 R15 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04021 R16 2.05995 -0.00000 0.00000 -0.00001 -0.00000 2.05994 R17 2.06311 0.00000 -0.00002 0.00002 0.00000 2.06312 R18 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R19 1.82501 0.00000 -0.00002 0.00002 0.00000 1.82501 R20 2.06053 0.00000 0.00000 0.00001 0.00001 2.06053 R21 2.07747 -0.00001 -0.00002 0.00000 -0.00002 2.07744 R22 2.05978 0.00000 -0.00001 0.00002 0.00001 2.05978 A1 1.95452 0.00000 -0.00002 0.00001 -0.00001 1.95451 A2 1.93951 -0.00000 0.00004 -0.00003 0.00001 1.93952 A3 1.91870 -0.00000 -0.00001 0.00002 0.00000 1.91871 A4 1.87215 -0.00000 0.00001 -0.00000 0.00000 1.87215 A5 1.88694 -0.00000 -0.00001 -0.00001 -0.00002 1.88692 A6 1.88980 0.00000 -0.00000 0.00002 0.00002 1.88981 A7 2.09932 0.00001 -0.00004 0.00004 0.00000 2.09932 A8 2.22719 -0.00000 0.00001 -0.00001 -0.00000 2.22718 A9 1.95484 -0.00000 0.00004 -0.00004 0.00000 1.95484 A10 1.89194 -0.00000 -0.00006 0.00005 -0.00001 1.89193 A11 2.11761 -0.00001 0.00002 -0.00008 -0.00007 2.11754 A12 2.07422 0.00001 0.00011 -0.00009 0.00002 2.07424 A13 1.79080 0.00000 0.00004 -0.00003 0.00001 1.79080 A14 1.97989 0.00001 0.00003 0.00002 0.00005 1.97994 A15 1.92478 -0.00000 -0.00005 0.00005 0.00000 1.92478 A16 1.94625 -0.00001 0.00007 -0.00013 -0.00006 1.94619 A17 1.98547 0.00000 0.00000 -0.00002 -0.00002 1.98546 A18 1.84089 0.00000 -0.00009 0.00010 0.00001 1.84090 A19 1.80396 0.00000 -0.00003 0.00005 0.00002 1.80398 A20 1.90670 -0.00000 0.00003 -0.00004 -0.00001 1.90669 A21 1.94029 -0.00000 0.00004 -0.00005 -0.00001 1.94028 A22 1.95058 0.00000 0.00002 -0.00000 0.00002 1.95059 A23 2.00082 0.00000 -0.00006 0.00007 0.00001 2.00083 A24 1.86128 -0.00000 0.00001 -0.00003 -0.00002 1.86125 A25 1.91008 0.00000 -0.00000 0.00001 0.00001 1.91009 A26 2.18120 0.00000 0.00002 -0.00000 0.00001 2.18121 A27 2.18388 -0.00000 -0.00002 -0.00000 -0.00002 2.18386 A28 1.94337 0.00000 0.00006 -0.00004 0.00003 1.94340 A29 1.92392 0.00000 -0.00005 0.00006 0.00001 1.92393 A30 1.90559 -0.00000 -0.00004 0.00002 -0.00002 1.90557 A31 1.90694 -0.00000 0.00001 -0.00002 -0.00001 1.90693 A32 1.88568 -0.00000 -0.00000 -0.00001 -0.00002 1.88567 A33 1.89740 0.00000 0.00002 -0.00002 0.00001 1.89740 A34 1.87297 -0.00000 -0.00008 0.00006 -0.00002 1.87295 A35 1.91856 0.00000 0.00006 -0.00004 0.00002 1.91858 A36 1.98607 0.00000 -0.00005 0.00007 0.00002 1.98610 A37 1.89681 0.00001 0.00004 -0.00002 0.00002 1.89683 A38 1.88858 -0.00000 -0.00001 0.00001 -0.00000 1.88857 A39 1.87686 -0.00001 -0.00002 -0.00003 -0.00005 1.87680 A40 1.89387 -0.00000 -0.00002 0.00001 -0.00001 1.89385 D1 -1.10248 -0.00000 -0.00066 -0.00003 -0.00069 -1.10317 D2 2.10980 -0.00000 -0.00070 0.00002 -0.00068 2.10912 D3 0.99094 -0.00000 -0.00064 -0.00005 -0.00069 0.99025 D4 -2.07997 -0.00000 -0.00068 0.00000 -0.00068 -2.08064 D5 3.08276 -0.00000 -0.00063 -0.00003 -0.00066 3.08210 D6 0.01185 -0.00000 -0.00067 0.00002 -0.00065 0.01120 D7 2.97874 -0.00000 -0.00005 -0.00003 -0.00008 2.97866 D8 0.48447 -0.00000 -0.00019 0.00017 -0.00002 0.48445 D9 -0.22323 -0.00000 -0.00002 -0.00007 -0.00009 -0.22332 D10 -2.71751 -0.00000 -0.00016 0.00013 -0.00003 -2.71754 D11 3.06514 0.00000 0.00005 0.00011 0.00016 3.06530 D12 0.05388 0.00000 0.00006 0.00007 0.00012 0.05400 D13 -0.01062 0.00000 0.00001 0.00015 0.00017 -0.01046 D14 -3.02188 0.00000 0.00002 0.00011 0.00013 -3.02175 D15 0.34266 0.00000 0.00002 -0.00005 -0.00002 0.34263 D16 -1.75926 0.00001 -0.00010 0.00012 0.00002 -1.75924 D17 2.46355 0.00000 0.00002 -0.00006 -0.00003 2.46351 D18 2.85558 -0.00001 0.00012 -0.00024 -0.00012 2.85545 D19 0.75366 0.00000 -0.00001 -0.00007 -0.00008 0.75358 D20 -1.30672 -0.00000 0.00012 -0.00025 -0.00013 -1.30685 D21 -1.00817 -0.00000 -0.00005 -0.00019 -0.00024 -1.00841 D22 1.11307 -0.00000 -0.00006 -0.00015 -0.00021 1.11286 D23 -3.05793 -0.00000 -0.00009 -0.00011 -0.00020 -3.05813 D24 2.84531 -0.00000 -0.00014 -0.00002 -0.00015 2.84516 D25 -1.31664 0.00000 -0.00014 0.00002 -0.00013 -1.31677 D26 0.79555 0.00000 -0.00017 0.00006 -0.00011 0.79543 D27 -0.33292 0.00000 -0.00003 0.00013 0.00011 -0.33281 D28 1.74595 0.00000 -0.00000 0.00014 0.00013 1.74608 D29 -2.48784 -0.00000 0.00005 0.00004 0.00009 -2.48775 D30 1.79207 0.00000 0.00007 0.00007 0.00014 1.79222 D31 -2.41224 0.00000 0.00010 0.00007 0.00017 -2.41207 D32 -0.36285 0.00000 0.00015 -0.00002 0.00013 -0.36272 D33 -2.41182 0.00000 0.00001 0.00010 0.00011 -2.41172 D34 -0.33295 0.00000 0.00003 0.00010 0.00013 -0.33282 D35 1.71644 -0.00000 0.00008 0.00001 0.00009 1.71653 D36 -1.09381 -0.00000 0.00021 -0.00005 0.00016 -1.09366 D37 1.02558 -0.00000 0.00023 -0.00006 0.00017 1.02575 D38 3.10874 -0.00000 0.00020 -0.00003 0.00017 3.10892 D39 -3.10528 0.00000 0.00009 0.00006 0.00015 -3.10513 D40 -0.98589 0.00000 0.00011 0.00005 0.00017 -0.98573 D41 1.09727 0.00000 0.00008 0.00009 0.00017 1.09744 D42 1.01456 0.00000 0.00010 0.00009 0.00020 1.01476 D43 3.13395 0.00000 0.00013 0.00009 0.00021 3.13416 D44 -1.06607 0.00000 0.00010 0.00012 0.00021 -1.06586 D45 -0.90232 0.00000 0.00025 0.00014 0.00039 -0.90193 D46 1.09848 0.00000 0.00027 0.00012 0.00039 1.09887 D47 -3.04633 -0.00000 0.00030 0.00002 0.00032 -3.04601 D48 0.22320 -0.00000 0.00000 -0.00017 -0.00017 0.22303 D49 -3.04898 -0.00000 -0.00000 -0.00013 -0.00013 -3.04910 D50 -1.82511 -0.00000 -0.00003 -0.00015 -0.00017 -1.82528 D51 1.18590 -0.00000 -0.00003 -0.00010 -0.00014 1.18576 D52 2.33768 -0.00000 -0.00001 -0.00016 -0.00016 2.33751 D53 -0.93450 -0.00000 -0.00001 -0.00011 -0.00013 -0.93462 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001083 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.216265D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4937 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4065 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3398 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4806 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4526 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5551 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5258 -DE/DX = 0.0 ! ! R11 R(4,14) 1.4212 -DE/DX = 0.0 ! ! R12 R(5,6) 1.503 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0984 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0925 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0796 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0918 -DE/DX = 0.0 ! ! R18 R(10,13) 1.0908 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9658 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0904 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0993 -DE/DX = 0.0 ! ! R22 R(16,19) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.9858 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.1258 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.9335 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.2663 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.1138 -DE/DX = 0.0 ! ! A6 A(21,1,22) 108.2774 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2822 -DE/DX = 0.0 ! ! A8 A(1,2,6) 127.6084 -DE/DX = 0.0 ! ! A9 A(3,2,6) 112.0038 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.4003 -DE/DX = 0.0 ! ! A11 A(2,3,16) 121.33 -DE/DX = 0.0 ! ! A12 A(4,3,16) 118.8438 -DE/DX = 0.0 ! ! A13 A(3,4,5) 102.605 -DE/DX = 0.0 ! ! A14 A(3,4,10) 113.4394 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.2815 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.5119 -DE/DX = 0.0 ! ! A17 A(5,4,14) 113.7592 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.4751 -DE/DX = 0.0 ! ! A19 A(4,5,6) 103.3592 -DE/DX = 0.0 ! ! A20 A(4,5,8) 109.2459 -DE/DX = 0.0 ! ! A21 A(4,5,9) 111.1706 -DE/DX = 0.0 ! ! A22 A(6,5,8) 111.7598 -DE/DX = 0.0 ! ! A23 A(6,5,9) 114.6384 -DE/DX = 0.0 ! ! A24 A(8,5,9) 106.6433 -DE/DX = 0.0 ! ! A25 A(2,6,5) 109.4393 -DE/DX = 0.0 ! ! A26 A(2,6,7) 124.9733 -DE/DX = 0.0 ! ! A27 A(5,6,7) 125.127 -DE/DX = 0.0 ! ! A28 A(4,10,11) 111.347 -DE/DX = 0.0 ! ! A29 A(4,10,12) 110.2326 -DE/DX = 0.0 ! ! A30 A(4,10,13) 109.182 -DE/DX = 0.0 ! ! A31 A(11,10,12) 109.2598 -DE/DX = 0.0 ! ! A32 A(11,10,13) 108.0417 -DE/DX = 0.0 ! ! A33 A(12,10,13) 108.7128 -DE/DX = 0.0 ! ! A34 A(4,14,15) 107.3133 -DE/DX = 0.0 ! ! A35 A(3,16,17) 109.9255 -DE/DX = 0.0 ! ! A36 A(3,16,18) 113.7937 -DE/DX = 0.0 ! ! A37 A(3,16,19) 108.6793 -DE/DX = 0.0 ! ! A38 A(17,16,18) 108.2074 -DE/DX = 0.0 ! ! A39 A(17,16,19) 107.5359 -DE/DX = 0.0 ! ! A40 A(18,16,19) 108.5106 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -63.1673 -DE/DX = 0.0 ! ! D2 D(20,1,2,6) 120.8828 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 56.7767 -DE/DX = 0.0 ! ! D4 D(21,1,2,6) -119.1732 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 176.629 -DE/DX = 0.0 ! ! D6 D(22,1,2,6) 0.6791 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 170.6694 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 27.7579 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -12.7903 -DE/DX = 0.0 ! ! D10 D(6,2,3,16) -155.7019 -DE/DX = 0.0 ! ! D11 D(1,2,6,5) 175.6194 -DE/DX = 0.0 ! ! D12 D(1,2,6,7) 3.0872 -DE/DX = 0.0 ! ! D13 D(3,2,6,5) -0.6088 -DE/DX = 0.0 ! ! D14 D(3,2,6,7) -173.141 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 19.6327 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -100.7981 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) 141.1509 -DE/DX = 0.0 ! ! D18 D(16,3,4,5) 163.6124 -DE/DX = 0.0 ! ! D19 D(16,3,4,10) 43.1817 -DE/DX = 0.0 ! ! D20 D(16,3,4,14) -74.8694 -DE/DX = 0.0 ! ! D21 D(2,3,16,17) -57.7637 -DE/DX = 0.0 ! ! D22 D(2,3,16,18) 63.774 -DE/DX = 0.0 ! ! D23 D(2,3,16,19) -175.2064 -DE/DX = 0.0 ! ! D24 D(4,3,16,17) 163.0242 -DE/DX = 0.0 ! ! D25 D(4,3,16,18) -75.4381 -DE/DX = 0.0 ! ! D26 D(4,3,16,19) 45.5814 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -19.0749 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 100.0355 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -142.5428 -DE/DX = 0.0 ! ! D30 D(10,4,5,6) 102.6782 -DE/DX = 0.0 ! ! D31 D(10,4,5,8) -138.2114 -DE/DX = 0.0 ! ! D32 D(10,4,5,9) -20.7897 -DE/DX = 0.0 ! ! D33 D(14,4,5,6) -138.1872 -DE/DX = 0.0 ! ! D34 D(14,4,5,8) -19.0768 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) 98.3449 -DE/DX = 0.0 ! ! D36 D(3,4,10,11) -62.6708 -DE/DX = 0.0 ! ! D37 D(3,4,10,12) 58.7613 -DE/DX = 0.0 ! ! D38 D(3,4,10,13) 178.1178 -DE/DX = 0.0 ! ! D39 D(5,4,10,11) -177.9197 -DE/DX = 0.0 ! ! D40 D(5,4,10,12) -56.4876 -DE/DX = 0.0 ! ! D41 D(5,4,10,13) 62.869 -DE/DX = 0.0 ! ! D42 D(14,4,10,11) 58.13 -DE/DX = 0.0 ! ! D43 D(14,4,10,12) 179.5621 -DE/DX = 0.0 ! ! D44 D(14,4,10,13) -61.0814 -DE/DX = 0.0 ! ! D45 D(3,4,14,15) -51.6989 -DE/DX = 0.0 ! ! D46 D(5,4,14,15) 62.9383 -DE/DX = 0.0 ! ! D47 D(10,4,14,15) -174.5416 -DE/DX = 0.0 ! ! D48 D(4,5,6,2) 12.7885 -DE/DX = 0.0 ! ! D49 D(4,5,6,7) -174.6934 -DE/DX = 0.0 ! ! D50 D(8,5,6,2) -104.5712 -DE/DX = 0.0 ! ! D51 D(8,5,6,7) 67.9469 -DE/DX = 0.0 ! ! D52 D(9,5,6,2) 133.9391 -DE/DX = 0.0 ! ! D53 D(9,5,6,7) -53.5428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095342 0.100970 0.001901 2 6 0 -0.026209 0.071884 1.493705 3 7 0 1.219540 0.087096 2.146386 4 6 0 0.985542 0.279803 3.595615 5 6 0 -0.504317 -0.135741 3.757029 6 6 0 -1.043968 -0.044264 2.357263 7 1 0 -2.078154 -0.182614 2.079919 8 1 0 -0.553917 -1.161604 4.146313 9 1 0 -1.014646 0.499939 4.484344 10 6 0 1.220420 1.713164 4.063019 11 1 0 2.257656 2.013918 3.914847 12 1 0 0.565779 2.398906 3.521608 13 1 0 0.997049 1.783896 5.128405 14 8 0 1.887473 -0.517841 4.350592 15 1 0 1.823068 -1.420909 4.014438 16 6 0 2.384312 0.704561 1.536419 17 1 0 2.587038 0.241795 0.570144 18 1 0 2.282809 1.788498 1.383628 19 1 0 3.249337 0.524568 2.174702 20 1 0 0.322080 1.024405 -0.409406 21 1 0 0.464654 -0.731640 -0.435260 22 1 0 -1.132317 0.023569 -0.323493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493688 0.000000 3 N 2.515536 1.406454 0.000000 4 C 3.757002 2.341985 1.480593 0.000000 5 C 3.784743 2.322570 2.369706 1.555123 0.000000 6 C 2.543367 1.339797 2.277102 2.399468 1.502976 7 H 2.886195 2.149161 3.309372 3.449260 2.300404 8 H 4.356665 2.972591 2.950272 2.179646 1.098362 9 H 4.593103 3.178704 3.260073 2.199784 1.092479 10 C 4.563231 3.293822 2.513480 1.525830 2.546918 11 H 4.950466 3.853500 2.813855 2.174244 3.503488 12 H 4.255106 3.142909 2.768232 2.161545 2.761334 13 H 5.505143 4.145972 3.438178 2.147527 2.796386 14 O 4.819294 3.488805 2.381304 1.421164 2.493787 15 H 4.700731 3.464442 2.475469 1.941465 2.671074 16 C 2.977877 2.492533 1.452590 2.525325 3.739170 17 H 2.745522 2.776850 2.092492 3.423406 4.455922 18 H 3.226844 2.879313 2.146418 2.975223 4.135674 19 H 4.010907 3.376075 2.076599 2.683966 4.126704 20 H 1.093685 2.156486 2.866366 4.127324 4.403186 21 H 1.094506 2.146509 2.811597 4.188352 4.343879 22 H 1.089582 2.127913 3.411094 4.462105 4.131637 6 7 8 9 10 6 C 0.000000 7 H 1.079629 0.000000 8 H 2.165479 2.748036 0.000000 9 H 2.195789 2.716282 1.757061 0.000000 10 C 3.335508 4.290367 3.379275 2.577779 0.000000 11 H 4.190812 5.195282 4.247641 3.650263 1.090077 12 H 3.148979 3.966497 3.784337 2.651543 1.091753 13 H 3.897069 4.755765 3.470731 2.471897 1.090845 14 O 3.576448 4.581978 2.533089 3.078320 2.346282 15 H 3.586263 4.527170 2.394721 3.458770 3.191858 16 C 3.603836 4.582147 4.350553 4.503893 2.958992 17 H 4.057072 4.921743 4.962269 5.325385 4.028989 18 H 3.921024 4.836124 4.937869 4.706170 2.883312 19 H 4.334671 5.375058 4.603821 4.849392 3.015793 20 H 3.265363 3.662615 5.128409 5.100067 4.613457 21 H 3.247555 3.618483 4.713084 5.282766 5.175207 22 H 2.683069 2.591044 4.660295 4.832812 5.256576 11 12 13 14 15 11 H 0.000000 12 H 1.779129 0.000000 13 H 1.764869 1.773705 0.000000 14 O 2.595518 3.307795 2.587632 0.000000 15 H 3.463643 4.051500 3.491991 0.965753 0.000000 16 C 2.717973 3.181013 3.998978 3.108165 3.312582 17 H 3.799467 4.177290 5.067927 3.918958 3.900180 18 H 2.541361 2.809226 3.959363 3.778673 4.175263 19 H 2.495936 3.539602 3.922125 2.770522 3.033769 20 H 4.839912 4.171512 5.630254 5.242763 5.272848 21 H 5.447602 5.046519 6.129089 4.997450 4.703211 22 H 5.780737 4.828101 6.111967 5.591004 5.444122 16 17 18 19 20 16 C 0.000000 17 H 1.090384 0.000000 18 H 1.099349 1.773866 0.000000 19 H 1.089986 1.758752 1.776934 0.000000 20 H 2.853303 2.588828 2.764646 3.936532 0.000000 21 H 3.104075 2.542229 3.600714 4.018012 1.762013 22 H 4.036050 3.831424 4.206224 5.068616 1.767575 21 22 21 H 0.000000 22 H 1.770069 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714431 -0.096941 0.011906 2 6 0 1.292493 0.359196 -0.021805 3 7 0 0.261548 -0.553396 -0.308932 4 6 0 -1.036192 0.111960 -0.053341 5 6 0 -0.657100 1.619777 -0.087774 6 6 0 0.830977 1.608629 0.123030 7 1 0 1.448185 2.486465 0.241593 8 1 0 -0.926534 2.038564 -1.066764 9 1 0 -1.218749 2.184976 0.659630 10 6 0 -1.664936 -0.276547 1.281538 11 1 0 -1.896128 -1.341257 1.316334 12 1 0 -0.990631 -0.027416 2.103225 13 1 0 -2.596274 0.275885 1.413337 14 8 0 -1.985128 -0.262597 -1.042752 15 1 0 -1.577821 -0.108155 -1.904685 16 6 0 0.396824 -1.966769 -0.002179 17 1 0 1.272398 -2.374673 -0.508066 18 1 0 0.490199 -2.180499 1.072143 19 1 0 -0.478079 -2.492328 -0.384803 20 1 0 2.889433 -0.833896 0.800840 21 1 0 3.002233 -0.561618 -0.936350 22 1 0 3.372972 0.752675 0.189853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4337238 1.4918504 1.1592261 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12307 -14.31992 -10.25777 -10.20049 -10.19517 Alpha occ. eigenvalues -- -10.17341 -10.16745 -10.15844 -10.14504 -1.03671 Alpha occ. eigenvalues -- -0.94194 -0.79344 -0.77236 -0.72181 -0.68322 Alpha occ. eigenvalues -- -0.64640 -0.58498 -0.54634 -0.52117 -0.47128 Alpha occ. eigenvalues -- -0.46354 -0.44875 -0.43178 -0.42323 -0.41419 Alpha occ. eigenvalues -- -0.39735 -0.39361 -0.38641 -0.37972 -0.36457 Alpha occ. eigenvalues -- -0.36048 -0.33905 -0.30178 -0.28179 -0.19201 Alpha virt. eigenvalues -- -0.00240 0.01288 0.01731 0.01965 0.02748 Alpha virt. eigenvalues -- 0.04142 0.04620 0.04960 0.05309 0.05727 Alpha virt. eigenvalues -- 0.07196 0.07751 0.07779 0.08427 0.08888 Alpha virt. eigenvalues -- 0.09528 0.10158 0.10921 0.11198 0.12250 Alpha virt. eigenvalues -- 0.13290 0.14576 0.15098 0.15717 0.15936 Alpha virt. eigenvalues -- 0.16775 0.17582 0.17804 0.18650 0.19095 Alpha virt. eigenvalues -- 0.19414 0.20066 0.20457 0.20761 0.21237 Alpha virt. eigenvalues -- 0.21556 0.22394 0.22803 0.23190 0.23761 Alpha virt. eigenvalues -- 0.24335 0.24916 0.25928 0.26437 0.26787 Alpha virt. eigenvalues -- 0.27612 0.29272 0.30153 0.31195 0.32019 Alpha virt. eigenvalues -- 0.32647 0.34163 0.34443 0.35600 0.36514 Alpha virt. eigenvalues -- 0.38346 0.39075 0.39917 0.41683 0.42409 Alpha virt. eigenvalues -- 0.43863 0.44101 0.47372 0.49353 0.50017 Alpha virt. eigenvalues -- 0.50746 0.51532 0.52268 0.52507 0.53156 Alpha virt. eigenvalues -- 0.54907 0.55512 0.56077 0.56876 0.58703 Alpha virt. eigenvalues -- 0.59484 0.60141 0.61577 0.62926 0.63159 Alpha virt. eigenvalues -- 0.65240 0.65735 0.66680 0.66921 0.68035 Alpha virt. eigenvalues -- 0.69682 0.70743 0.71077 0.71752 0.72853 Alpha virt. eigenvalues -- 0.73436 0.74006 0.75916 0.76570 0.77658 Alpha virt. eigenvalues -- 0.79276 0.81263 0.83612 0.85541 0.86248 Alpha virt. eigenvalues -- 0.89917 0.93003 0.94525 0.95368 0.95707 Alpha virt. eigenvalues -- 0.98533 0.99398 1.00851 1.03705 1.06049 Alpha virt. eigenvalues -- 1.07415 1.09046 1.11050 1.11214 1.12357 Alpha virt. eigenvalues -- 1.14583 1.15639 1.16330 1.17718 1.18560 Alpha virt. eigenvalues -- 1.20321 1.21500 1.22948 1.24345 1.26097 Alpha virt. eigenvalues -- 1.27712 1.29961 1.30018 1.32974 1.33086 Alpha virt. eigenvalues -- 1.34792 1.35622 1.37179 1.39118 1.40617 Alpha virt. eigenvalues -- 1.44982 1.45111 1.46139 1.48448 1.49886 Alpha virt. eigenvalues -- 1.50902 1.53132 1.53955 1.57942 1.62103 Alpha virt. eigenvalues -- 1.63021 1.66857 1.69430 1.74335 1.75669 Alpha virt. eigenvalues -- 1.77404 1.80360 1.81501 1.85054 1.85404 Alpha virt. eigenvalues -- 1.87219 1.90062 1.91414 1.91887 1.94476 Alpha virt. eigenvalues -- 1.98854 2.00611 2.03552 2.04986 2.07240 Alpha virt. eigenvalues -- 2.09663 2.12220 2.16796 2.18958 2.20767 Alpha virt. eigenvalues -- 2.22094 2.24574 2.25645 2.26993 2.29282 Alpha virt. eigenvalues -- 2.31958 2.32640 2.35230 2.35869 2.36750 Alpha virt. eigenvalues -- 2.38447 2.39259 2.40432 2.41563 2.44173 Alpha virt. eigenvalues -- 2.45220 2.46858 2.48354 2.48976 2.52249 Alpha virt. eigenvalues -- 2.64014 2.66295 2.70695 2.71418 2.73463 Alpha virt. eigenvalues -- 2.75437 2.76985 2.79953 2.83239 2.84950 Alpha virt. eigenvalues -- 2.86207 2.87749 2.89686 2.91802 2.94086 Alpha virt. eigenvalues -- 2.98402 3.05839 3.06458 3.13213 3.15488 Alpha virt. eigenvalues -- 3.17423 3.20570 3.21977 3.23660 3.24987 Alpha virt. eigenvalues -- 3.27026 3.31845 3.34569 3.36561 3.39690 Alpha virt. eigenvalues -- 3.40504 3.43632 3.43814 3.47872 3.50262 Alpha virt. eigenvalues -- 3.50884 3.51927 3.53257 3.53543 3.56275 Alpha virt. eigenvalues -- 3.57551 3.61114 3.64469 3.65103 3.66422 Alpha virt. eigenvalues -- 3.67312 3.72241 3.74159 3.75146 3.76402 Alpha virt. eigenvalues -- 3.79683 3.81640 3.84836 3.87318 3.91618 Alpha virt. eigenvalues -- 3.93230 4.00366 4.06361 4.14891 4.16112 Alpha virt. eigenvalues -- 4.18880 4.21096 4.22421 4.23338 4.25079 Alpha virt. eigenvalues -- 4.27506 4.31531 4.33277 4.34731 4.49430 Alpha virt. eigenvalues -- 4.55675 4.82050 5.04737 5.12040 5.19896 Alpha virt. eigenvalues -- 5.26849 5.31246 5.43475 5.47359 5.61377 Alpha virt. eigenvalues -- 5.72150 5.87098 6.90755 7.05116 7.10715 Alpha virt. eigenvalues -- 7.22540 7.37458 23.78128 23.90704 24.00151 Alpha virt. eigenvalues -- 24.04515 24.07126 24.08959 24.31195 35.67360 Alpha virt. eigenvalues -- 50.05144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.833629 0.005009 -0.056581 -0.072160 -0.065396 -0.330623 2 C 0.005009 6.039702 0.415121 -0.747613 0.700413 -0.648360 3 N -0.056581 0.415121 6.687692 0.250444 -0.007041 -0.253841 4 C -0.072160 -0.747613 0.250444 6.131830 -0.538049 0.645796 5 C -0.065396 0.700413 -0.007041 -0.538049 6.388664 -0.621073 6 C -0.330623 -0.648360 -0.253841 0.645796 -0.621073 7.266500 7 H -0.013818 -0.024354 0.009256 -0.007476 -0.015013 0.395945 8 H 0.004913 -0.033146 -0.003829 0.009864 0.371224 -0.019712 9 H -0.004230 0.017111 0.020072 -0.113941 0.476898 -0.073523 10 C 0.037378 -0.041400 -0.013981 -0.109206 -0.218314 0.070000 11 H -0.000295 -0.002703 -0.012801 0.002399 0.010740 -0.009428 12 H 0.012716 0.023790 -0.000778 -0.082455 -0.012126 -0.006077 13 H -0.000861 0.004476 0.011065 -0.050407 0.009006 -0.012084 14 O -0.004185 0.063353 -0.017978 0.205027 0.041323 -0.058757 15 H -0.007806 -0.066828 0.017264 0.079064 -0.074962 0.057814 16 C -0.011058 0.021503 0.292338 -0.184482 0.052828 -0.147370 17 H -0.009063 -0.007001 -0.055314 -0.000272 -0.001436 0.015826 18 H -0.010304 0.011238 -0.039294 0.016137 0.001538 0.006422 19 H 0.012103 0.005356 -0.052144 -0.023535 0.007864 -0.015772 20 H 0.386005 -0.037673 0.004272 0.003841 -0.005588 -0.000008 21 H 0.419285 -0.075611 0.010245 0.004857 -0.002041 0.018012 22 H 0.412483 -0.013344 0.001865 -0.004785 0.010605 -0.039519 7 8 9 10 11 12 1 C -0.013818 0.004913 -0.004230 0.037378 -0.000295 0.012716 2 C -0.024354 -0.033146 0.017111 -0.041400 -0.002703 0.023790 3 N 0.009256 -0.003829 0.020072 -0.013981 -0.012801 -0.000778 4 C -0.007476 0.009864 -0.113941 -0.109206 0.002399 -0.082455 5 C -0.015013 0.371224 0.476898 -0.218314 0.010740 -0.012126 6 C 0.395945 -0.019712 -0.073523 0.070000 -0.009428 -0.006077 7 H 0.581541 -0.001179 -0.001157 -0.001954 0.000049 -0.000054 8 H -0.001179 0.614147 -0.048063 0.010344 -0.000511 0.000533 9 H -0.001157 -0.048063 0.597118 0.011491 0.000411 -0.000371 10 C -0.001954 0.010344 0.011491 5.607366 0.387989 0.441136 11 H 0.000049 -0.000511 0.000411 0.387989 0.547722 -0.031299 12 H -0.000054 0.000533 -0.000371 0.441136 -0.031299 0.543101 13 H -0.000019 -0.000475 0.002183 0.410735 -0.026048 -0.027374 14 O -0.000388 -0.012393 0.007378 -0.177916 -0.005420 0.010259 15 H -0.000048 0.006561 -0.000507 0.040521 -0.000575 -0.000646 16 C -0.000085 -0.002175 0.001931 0.001587 0.006910 -0.003025 17 H -0.000010 -0.000050 0.000055 0.008198 0.000275 -0.000235 18 H -0.000077 0.000085 -0.000138 -0.014511 -0.002424 0.001771 19 H 0.000029 -0.000095 0.000057 -0.004955 0.000844 -0.000024 20 H 0.000205 -0.000101 0.000127 0.000297 -0.000018 -0.000151 21 H -0.000055 0.000272 -0.000052 -0.000193 0.000003 0.000035 22 H 0.003823 -0.000038 -0.000043 0.000289 0.000000 -0.000021 13 14 15 16 17 18 1 C -0.000861 -0.004185 -0.007806 -0.011058 -0.009063 -0.010304 2 C 0.004476 0.063353 -0.066828 0.021503 -0.007001 0.011238 3 N 0.011065 -0.017978 0.017264 0.292338 -0.055314 -0.039294 4 C -0.050407 0.205027 0.079064 -0.184482 -0.000272 0.016137 5 C 0.009006 0.041323 -0.074962 0.052828 -0.001436 0.001538 6 C -0.012084 -0.058757 0.057814 -0.147370 0.015826 0.006422 7 H -0.000019 -0.000388 -0.000048 -0.000085 -0.000010 -0.000077 8 H -0.000475 -0.012393 0.006561 -0.002175 -0.000050 0.000085 9 H 0.002183 0.007378 -0.000507 0.001931 0.000055 -0.000138 10 C 0.410735 -0.177916 0.040521 0.001587 0.008198 -0.014511 11 H -0.026048 -0.005420 -0.000575 0.006910 0.000275 -0.002424 12 H -0.027374 0.010259 -0.000646 -0.003025 -0.000235 0.001771 13 H 0.541261 -0.001650 -0.000162 0.003223 0.000017 -0.000287 14 O -0.001650 8.169299 0.228694 -0.005463 0.001286 -0.003938 15 H -0.000162 0.228694 0.469838 -0.004985 -0.000382 0.000348 16 C 0.003223 -0.005463 -0.004985 5.040919 0.409194 0.406392 17 H 0.000017 0.001286 -0.000382 0.409194 0.578627 -0.045610 18 H -0.000287 -0.003938 0.000348 0.406392 -0.045610 0.597199 19 H 0.000056 0.007364 -0.000073 0.440369 -0.015851 -0.042882 20 H -0.000005 0.000066 -0.000009 0.007971 -0.001538 -0.001561 21 H 0.000000 -0.000064 0.000013 -0.009960 -0.001243 0.000861 22 H -0.000002 0.000011 0.000003 0.002435 0.000322 -0.000143 19 20 21 22 1 C 0.012103 0.386005 0.419285 0.412483 2 C 0.005356 -0.037673 -0.075611 -0.013344 3 N -0.052144 0.004272 0.010245 0.001865 4 C -0.023535 0.003841 0.004857 -0.004785 5 C 0.007864 -0.005588 -0.002041 0.010605 6 C -0.015772 -0.000008 0.018012 -0.039519 7 H 0.000029 0.000205 -0.000055 0.003823 8 H -0.000095 -0.000101 0.000272 -0.000038 9 H 0.000057 0.000127 -0.000052 -0.000043 10 C -0.004955 0.000297 -0.000193 0.000289 11 H 0.000844 -0.000018 0.000003 0.000000 12 H -0.000024 -0.000151 0.000035 -0.000021 13 H 0.000056 -0.000005 0.000000 -0.000002 14 O 0.007364 0.000066 -0.000064 0.000011 15 H -0.000073 -0.000009 0.000013 0.000003 16 C 0.440369 0.007971 -0.009960 0.002435 17 H -0.015851 -0.001538 -0.001243 0.000322 18 H -0.042882 -0.001561 0.000861 -0.000143 19 H 0.535255 0.000244 -0.000204 -0.000012 20 H 0.000244 0.581900 -0.043237 -0.025462 21 H -0.000204 -0.043237 0.566370 -0.024523 22 H -0.000012 -0.025462 -0.024523 0.551489 Mulliken charges: 1 1 C -0.537143 2 C 0.390961 3 N -0.206052 4 C 0.585122 5 C -0.510065 6 C -0.240170 7 H 0.074841 8 H 0.103826 9 H 0.107194 10 C -0.444903 11 H 0.134179 12 H 0.131295 13 H 0.137349 14 O -0.445904 15 H 0.256866 16 C -0.318997 17 H 0.124204 18 H 0.119177 19 H 0.146004 20 H 0.130424 21 H 0.137228 22 H 0.124564 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.144927 2 C 0.390961 3 N -0.206052 4 C 0.585122 5 C -0.299045 6 C -0.165329 10 C -0.042079 14 O -0.189038 16 C 0.070387 Electronic spatial extent (au): = 1182.2842 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5493 Y= -0.4012 Z= 0.1421 Tot= 1.6067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2616 YY= -55.0490 ZZ= -55.6624 XY= -2.0795 XZ= -1.2920 YZ= -0.6781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6039 YY= 1.6086 ZZ= 0.9953 XY= -2.0795 XZ= -1.2920 YZ= -0.6781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9142 YYY= -4.9587 ZZZ= -14.5044 XYY= -1.2402 XXY= 1.6536 XXZ= 3.6936 XZZ= -7.4461 YZZ= -2.3891 YYZ= -1.2166 XYZ= 1.2939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -887.5754 YYYY= -515.9039 ZZZZ= -211.4464 XXXY= -2.2516 XXXZ= -10.8035 YYYX= 4.6624 YYYZ= 4.7426 ZZZX= 22.2085 ZZZY= -0.6540 XXYY= -226.5706 XXZZ= -181.0230 YYZZ= -129.6959 XXYZ= 2.1646 YYXZ= 1.3465 ZZXY= -6.2438 N-N= 4.915668934799D+02 E-N=-1.925260715575D+03 KE= 4.029038875657D+02 B after Tr= 0.042503 -0.086580 0.005823 Rot= 0.999974 0.005443 0.004597 0.000736 Ang= 0.82 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,2,B5,3,A4,4,D3,0 H,6,B6,2,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,5,B8,4,A7,3,D6,0 C,4,B9,5,A8,6,D7,0 H,10,B10,4,A9,5,D8,0 H,10,B11,4,A10,5,D9,0 H,10,B12,4,A11,5,D10,0 O,4,B13,5,A12,6,D11,0 H,14,B14,4,A13,5,D12,0 C,3,B15,4,A14,5,D13,0 H,16,B16,3,A15,4,D14,0 H,16,B17,3,A16,4,D15,0 H,16,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.49368774 B2=1.40645436 B3=1.48059303 B4=1.55512344 B5=1.33979749 B6=1.07962928 B7=1.09836157 B8=1.0924794 B9=1.52583036 B10=1.09007666 B11=1.09175252 B12=1.0908453 B13=1.42116395 B14=0.96575317 B15=1.45259016 B16=1.09038394 B17=1.09934899 B18=1.08998608 B19=1.09368481 B20=1.09450645 B21=1.08958198 A1=120.28223629 A2=108.40028027 A3=102.60500349 A4=112.00379521 A5=124.97330798 A6=109.24585459 A7=111.17056357 A8=111.51190724 A9=111.34698933 A10=110.23260858 A11=109.18198331 A12=113.75918588 A13=107.31332551 A14=118.84380186 A15=109.92548495 A16=113.79371435 A17=108.67934916 A18=111.98579186 A19=111.12578881 A20=109.93354175 D1=170.66943 D2=19.63270288 D3=-12.79032656 D4=-173.14099951 D5=100.03547326 D6=-142.54280466 D7=102.67821135 D8=-177.91970872 D9=-56.48760438 D10=62.86896658 D11=-138.1872497 D12=62.93826221 D13=163.6124199 D14=163.02419667 D15=-75.43807205 D16=45.58143097 D17=-63.16730413 D18=56.77669581 D19=176.62902829 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C7H13N1O1\BESSELMAN\04- Apr-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H13ON \\0,1\C,-0.0953419114,0.1009698544,0.0019012378\C,-0.0262093156,0.0718 840128,1.4937047615\N,1.2195395015,0.0870957224,2.1463856554\C,0.98554 16713,0.2798028563,3.5956146586\C,-0.5043166443,-0.1357407018,3.757029 2531\C,-1.0439684297,-0.0442643937,2.3572632352\H,-2.0781535255,-0.182 6142969,2.0799189163\H,-0.553916535,-1.161604357,4.1463128925\H,-1.014 6456703,0.4999387477,4.4843442965\C,1.2204197041,1.7131637171,4.063019 462\H,2.2576558895,2.0139177586,3.9148465189\H,0.5657790202,2.39890623 41,3.5216080311\H,0.9970493492,1.783895819,5.1284048923\O,1.8874725392 ,-0.5178412733,4.3505924986\H,1.8230684442,-1.4209092048,4.0144383558\ C,2.3843123844,0.7045607678,1.5364190832\H,2.587037675,0.2417954133,0. 5701438574\H,2.282808969,1.788498052,1.3836276763\H,3.2493369744,0.524 5681901,2.1747017704\H,0.3220796283,1.0244049321,-0.4094056659\H,0.464 6536276,-0.7316401619,-0.4352599851\H,-1.1323165815,0.0235685441,-0.32 34930893\\Version=ES64L-G16RevC.01\State=1-A\HF=-404.657109\RMSD=9.368 e-09\RMSF=7.129e-06\Dipole=-0.0741151,0.0438236,-0.6262201\Quadrupole= -0.5075283,1.0657648,-0.5582365,0.5059493,-2.2999477,0.1779056\PG=C01 [X(C7H13N1O1)]\\@ The archive entry for this job was punched. DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 1 hours 24 minutes 34.5 seconds. Elapsed time: 0 days 1 hours 24 minutes 47.6 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 4 08:49:11 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" ------- C7H13ON ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0953419114,0.1009698544,0.0019012378 C,0,-0.0262093156,0.0718840128,1.4937047615 N,0,1.2195395015,0.0870957224,2.1463856554 C,0,0.9855416713,0.2798028563,3.5956146586 C,0,-0.5043166443,-0.1357407018,3.7570292531 C,0,-1.0439684297,-0.0442643937,2.3572632352 H,0,-2.0781535255,-0.1826142969,2.0799189163 H,0,-0.553916535,-1.161604357,4.1463128925 H,0,-1.0146456703,0.4999387477,4.4843442965 C,0,1.2204197041,1.7131637171,4.063019462 H,0,2.2576558895,2.0139177586,3.9148465189 H,0,0.5657790202,2.3989062341,3.5216080311 H,0,0.9970493492,1.783895819,5.1284048923 O,0,1.8874725392,-0.5178412733,4.3505924986 H,0,1.8230684442,-1.4209092048,4.0144383558 C,0,2.3843123844,0.7045607678,1.5364190832 H,0,2.587037675,0.2417954133,0.5701438574 H,0,2.282808969,1.788498052,1.3836276763 H,0,3.2493369744,0.5245681901,2.1747017704 H,0,0.3220796283,1.0244049321,-0.4094056659 H,0,0.4646536276,-0.7316401619,-0.4352599851 H,0,-1.1323165815,0.0235685441,-0.3234930893 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4937 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0937 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4065 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3398 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4806 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4526 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5551 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.5258 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.4212 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.503 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0984 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0925 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0918 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.0908 calculate D2E/DX2 analytically ! ! R19 R(14,15) 0.9658 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0904 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.09 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 111.9858 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.1258 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.9335 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.2663 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 108.1138 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 108.2774 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.2822 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 127.6084 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 112.0038 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.4003 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 121.33 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 118.8438 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 102.605 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 113.4394 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 110.2815 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.5119 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 113.7592 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.4751 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 103.3592 calculate D2E/DX2 analytically ! ! A20 A(4,5,8) 109.2459 calculate D2E/DX2 analytically ! ! A21 A(4,5,9) 111.1706 calculate D2E/DX2 analytically ! ! A22 A(6,5,8) 111.7598 calculate D2E/DX2 analytically ! ! A23 A(6,5,9) 114.6384 calculate D2E/DX2 analytically ! ! A24 A(8,5,9) 106.6433 calculate D2E/DX2 analytically ! ! A25 A(2,6,5) 109.4393 calculate D2E/DX2 analytically ! ! A26 A(2,6,7) 124.9733 calculate D2E/DX2 analytically ! ! A27 A(5,6,7) 125.127 calculate D2E/DX2 analytically ! ! A28 A(4,10,11) 111.347 calculate D2E/DX2 analytically ! ! A29 A(4,10,12) 110.2326 calculate D2E/DX2 analytically ! ! A30 A(4,10,13) 109.182 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 109.2598 calculate D2E/DX2 analytically ! ! A32 A(11,10,13) 108.0417 calculate D2E/DX2 analytically ! ! A33 A(12,10,13) 108.7128 calculate D2E/DX2 analytically ! ! A34 A(4,14,15) 107.3133 calculate D2E/DX2 analytically ! ! A35 A(3,16,17) 109.9255 calculate D2E/DX2 analytically ! ! A36 A(3,16,18) 113.7937 calculate D2E/DX2 analytically ! ! A37 A(3,16,19) 108.6793 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 108.2074 calculate D2E/DX2 analytically ! ! A39 A(17,16,19) 107.5359 calculate D2E/DX2 analytically ! ! A40 A(18,16,19) 108.5106 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -63.1673 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,6) 120.8828 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 56.7767 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,6) -119.1732 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 176.629 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,6) 0.6791 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 170.6694 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) 27.7579 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) -12.7903 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,16) -155.7019 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,5) 175.6194 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,7) 3.0872 calculate D2E/DX2 analytically ! ! D13 D(3,2,6,5) -0.6088 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,7) -173.141 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 19.6327 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -100.7981 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,14) 141.1509 calculate D2E/DX2 analytically ! ! D18 D(16,3,4,5) 163.6124 calculate D2E/DX2 analytically ! ! D19 D(16,3,4,10) 43.1817 calculate D2E/DX2 analytically ! ! D20 D(16,3,4,14) -74.8694 calculate D2E/DX2 analytically ! ! D21 D(2,3,16,17) -57.7637 calculate D2E/DX2 analytically ! ! D22 D(2,3,16,18) 63.774 calculate D2E/DX2 analytically ! ! D23 D(2,3,16,19) -175.2064 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,17) 163.0242 calculate D2E/DX2 analytically ! ! D25 D(4,3,16,18) -75.4381 calculate D2E/DX2 analytically ! ! D26 D(4,3,16,19) 45.5814 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -19.0749 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) 100.0355 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -142.5428 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,6) 102.6782 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,8) -138.2114 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,9) -20.7897 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,6) -138.1872 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,8) -19.0768 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,9) 98.3449 calculate D2E/DX2 analytically ! ! D36 D(3,4,10,11) -62.6708 calculate D2E/DX2 analytically ! ! D37 D(3,4,10,12) 58.7613 calculate D2E/DX2 analytically ! ! D38 D(3,4,10,13) 178.1178 calculate D2E/DX2 analytically ! ! D39 D(5,4,10,11) -177.9197 calculate D2E/DX2 analytically ! ! D40 D(5,4,10,12) -56.4876 calculate D2E/DX2 analytically ! ! D41 D(5,4,10,13) 62.869 calculate D2E/DX2 analytically ! ! D42 D(14,4,10,11) 58.13 calculate D2E/DX2 analytically ! ! D43 D(14,4,10,12) 179.5621 calculate D2E/DX2 analytically ! ! D44 D(14,4,10,13) -61.0814 calculate D2E/DX2 analytically ! ! D45 D(3,4,14,15) -51.6989 calculate D2E/DX2 analytically ! ! D46 D(5,4,14,15) 62.9383 calculate D2E/DX2 analytically ! ! D47 D(10,4,14,15) -174.5416 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,2) 12.7885 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,7) -174.6934 calculate D2E/DX2 analytically ! ! D50 D(8,5,6,2) -104.5712 calculate D2E/DX2 analytically ! ! D51 D(8,5,6,7) 67.9469 calculate D2E/DX2 analytically ! ! D52 D(9,5,6,2) 133.9391 calculate D2E/DX2 analytically ! ! D53 D(9,5,6,7) -53.5428 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095342 0.100970 0.001901 2 6 0 -0.026209 0.071884 1.493705 3 7 0 1.219540 0.087096 2.146386 4 6 0 0.985542 0.279803 3.595615 5 6 0 -0.504317 -0.135741 3.757029 6 6 0 -1.043968 -0.044264 2.357263 7 1 0 -2.078154 -0.182614 2.079919 8 1 0 -0.553917 -1.161604 4.146313 9 1 0 -1.014646 0.499939 4.484344 10 6 0 1.220420 1.713164 4.063019 11 1 0 2.257656 2.013918 3.914847 12 1 0 0.565779 2.398906 3.521608 13 1 0 0.997049 1.783896 5.128405 14 8 0 1.887473 -0.517841 4.350592 15 1 0 1.823068 -1.420909 4.014438 16 6 0 2.384312 0.704561 1.536419 17 1 0 2.587038 0.241795 0.570144 18 1 0 2.282809 1.788498 1.383628 19 1 0 3.249337 0.524568 2.174702 20 1 0 0.322080 1.024405 -0.409406 21 1 0 0.464654 -0.731640 -0.435260 22 1 0 -1.132317 0.023569 -0.323493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493688 0.000000 3 N 2.515536 1.406454 0.000000 4 C 3.757002 2.341985 1.480593 0.000000 5 C 3.784743 2.322570 2.369706 1.555123 0.000000 6 C 2.543367 1.339797 2.277102 2.399468 1.502976 7 H 2.886195 2.149161 3.309372 3.449260 2.300404 8 H 4.356665 2.972591 2.950272 2.179646 1.098362 9 H 4.593103 3.178704 3.260073 2.199784 1.092479 10 C 4.563231 3.293822 2.513480 1.525830 2.546918 11 H 4.950466 3.853500 2.813855 2.174244 3.503488 12 H 4.255106 3.142909 2.768232 2.161545 2.761334 13 H 5.505143 4.145972 3.438178 2.147527 2.796386 14 O 4.819294 3.488805 2.381304 1.421164 2.493787 15 H 4.700731 3.464442 2.475469 1.941465 2.671074 16 C 2.977877 2.492533 1.452590 2.525325 3.739170 17 H 2.745522 2.776850 2.092492 3.423406 4.455922 18 H 3.226844 2.879313 2.146418 2.975223 4.135674 19 H 4.010907 3.376075 2.076599 2.683966 4.126704 20 H 1.093685 2.156486 2.866366 4.127324 4.403186 21 H 1.094506 2.146509 2.811597 4.188352 4.343879 22 H 1.089582 2.127913 3.411094 4.462105 4.131637 6 7 8 9 10 6 C 0.000000 7 H 1.079629 0.000000 8 H 2.165479 2.748036 0.000000 9 H 2.195789 2.716282 1.757061 0.000000 10 C 3.335508 4.290367 3.379275 2.577779 0.000000 11 H 4.190812 5.195282 4.247641 3.650263 1.090077 12 H 3.148979 3.966497 3.784337 2.651543 1.091753 13 H 3.897069 4.755765 3.470731 2.471897 1.090845 14 O 3.576448 4.581978 2.533089 3.078320 2.346282 15 H 3.586263 4.527170 2.394721 3.458770 3.191858 16 C 3.603836 4.582147 4.350553 4.503893 2.958992 17 H 4.057072 4.921743 4.962269 5.325385 4.028989 18 H 3.921024 4.836124 4.937869 4.706170 2.883312 19 H 4.334671 5.375058 4.603821 4.849392 3.015793 20 H 3.265363 3.662615 5.128409 5.100067 4.613457 21 H 3.247555 3.618483 4.713084 5.282766 5.175207 22 H 2.683069 2.591044 4.660295 4.832812 5.256576 11 12 13 14 15 11 H 0.000000 12 H 1.779129 0.000000 13 H 1.764869 1.773705 0.000000 14 O 2.595518 3.307795 2.587632 0.000000 15 H 3.463643 4.051500 3.491991 0.965753 0.000000 16 C 2.717973 3.181013 3.998978 3.108165 3.312582 17 H 3.799467 4.177290 5.067927 3.918958 3.900180 18 H 2.541361 2.809226 3.959363 3.778673 4.175263 19 H 2.495936 3.539602 3.922125 2.770522 3.033769 20 H 4.839912 4.171512 5.630254 5.242763 5.272848 21 H 5.447602 5.046519 6.129089 4.997450 4.703211 22 H 5.780737 4.828101 6.111967 5.591004 5.444122 16 17 18 19 20 16 C 0.000000 17 H 1.090384 0.000000 18 H 1.099349 1.773866 0.000000 19 H 1.089986 1.758752 1.776934 0.000000 20 H 2.853303 2.588828 2.764646 3.936532 0.000000 21 H 3.104075 2.542229 3.600714 4.018012 1.762013 22 H 4.036050 3.831424 4.206224 5.068616 1.767575 21 22 21 H 0.000000 22 H 1.770069 0.000000 Stoichiometry C7H13NO Framework group C1[X(C7H13NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714431 -0.096941 0.011906 2 6 0 1.292493 0.359196 -0.021805 3 7 0 0.261548 -0.553396 -0.308932 4 6 0 -1.036192 0.111960 -0.053341 5 6 0 -0.657100 1.619777 -0.087774 6 6 0 0.830977 1.608629 0.123030 7 1 0 1.448185 2.486465 0.241593 8 1 0 -0.926534 2.038564 -1.066764 9 1 0 -1.218749 2.184976 0.659630 10 6 0 -1.664936 -0.276547 1.281538 11 1 0 -1.896128 -1.341257 1.316334 12 1 0 -0.990631 -0.027416 2.103225 13 1 0 -2.596274 0.275885 1.413337 14 8 0 -1.985128 -0.262597 -1.042752 15 1 0 -1.577821 -0.108155 -1.904685 16 6 0 0.396824 -1.966769 -0.002179 17 1 0 1.272398 -2.374673 -0.508066 18 1 0 0.490199 -2.180499 1.072143 19 1 0 -0.478079 -2.492328 -0.384803 20 1 0 2.889433 -0.833896 0.800840 21 1 0 3.002233 -0.561618 -0.936350 22 1 0 3.372972 0.752675 0.189853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4337238 1.4918504 1.1592261 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 321 symmetry adapted basis functions of A symmetry. 321 basis functions, 482 primitive gaussians, 339 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 491.5668934799 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 321 RedAO= T EigKep= 3.95D-06 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127289/Gau-93910.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -404.657108993 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 321 NBasis= 321 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 321 NOA= 35 NOB= 35 NVA= 286 NVB= 286 **** Warning!!: The largest alpha MO coefficient is 0.10380554D+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. CalDSu exits because no D1Ps are significant. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.45D-14 1.45D-09 XBig12= 9.92D+01 4.71D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.45D-14 1.45D-09 XBig12= 2.02D+01 1.09D+00. 66 vectors produced by pass 2 Test12= 1.45D-14 1.45D-09 XBig12= 2.64D-01 8.32D-02. 66 vectors produced by pass 3 Test12= 1.45D-14 1.45D-09 XBig12= 7.25D-04 4.35D-03. 66 vectors produced by pass 4 Test12= 1.45D-14 1.45D-09 XBig12= 1.22D-06 1.48D-04. 47 vectors produced by pass 5 Test12= 1.45D-14 1.45D-09 XBig12= 1.36D-09 3.76D-06. 9 vectors produced by pass 6 Test12= 1.45D-14 1.45D-09 XBig12= 1.24D-12 1.25D-07. 3 vectors produced by pass 7 Test12= 1.45D-14 1.45D-09 XBig12= 1.20D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 389 with 69 vectors. Isotropic polarizability for W= 0.000000 96.56 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12307 -14.31992 -10.25777 -10.20049 -10.19517 Alpha occ. eigenvalues -- -10.17341 -10.16745 -10.15844 -10.14504 -1.03671 Alpha occ. eigenvalues -- -0.94194 -0.79344 -0.77236 -0.72181 -0.68322 Alpha occ. eigenvalues -- -0.64640 -0.58498 -0.54634 -0.52117 -0.47128 Alpha occ. eigenvalues -- -0.46354 -0.44875 -0.43178 -0.42323 -0.41419 Alpha occ. eigenvalues -- -0.39735 -0.39361 -0.38641 -0.37972 -0.36457 Alpha occ. eigenvalues -- -0.36048 -0.33905 -0.30178 -0.28179 -0.19201 Alpha virt. eigenvalues -- -0.00240 0.01288 0.01731 0.01965 0.02748 Alpha virt. eigenvalues -- 0.04142 0.04620 0.04960 0.05309 0.05727 Alpha virt. eigenvalues -- 0.07196 0.07751 0.07779 0.08427 0.08888 Alpha virt. eigenvalues -- 0.09528 0.10158 0.10921 0.11198 0.12250 Alpha virt. eigenvalues -- 0.13290 0.14576 0.15098 0.15717 0.15936 Alpha virt. eigenvalues -- 0.16775 0.17582 0.17804 0.18650 0.19095 Alpha virt. eigenvalues -- 0.19414 0.20066 0.20457 0.20761 0.21237 Alpha virt. eigenvalues -- 0.21556 0.22394 0.22803 0.23190 0.23761 Alpha virt. eigenvalues -- 0.24335 0.24916 0.25928 0.26437 0.26787 Alpha virt. eigenvalues -- 0.27612 0.29272 0.30153 0.31195 0.32019 Alpha virt. eigenvalues -- 0.32647 0.34163 0.34443 0.35600 0.36514 Alpha virt. eigenvalues -- 0.38346 0.39075 0.39917 0.41683 0.42409 Alpha virt. eigenvalues -- 0.43863 0.44101 0.47372 0.49353 0.50017 Alpha virt. eigenvalues -- 0.50746 0.51532 0.52268 0.52507 0.53156 Alpha virt. eigenvalues -- 0.54907 0.55512 0.56077 0.56876 0.58703 Alpha virt. eigenvalues -- 0.59484 0.60141 0.61577 0.62926 0.63159 Alpha virt. eigenvalues -- 0.65240 0.65735 0.66680 0.66921 0.68035 Alpha virt. eigenvalues -- 0.69682 0.70743 0.71077 0.71752 0.72853 Alpha virt. eigenvalues -- 0.73436 0.74006 0.75916 0.76570 0.77658 Alpha virt. eigenvalues -- 0.79276 0.81263 0.83612 0.85541 0.86248 Alpha virt. eigenvalues -- 0.89917 0.93003 0.94525 0.95368 0.95708 Alpha virt. eigenvalues -- 0.98533 0.99398 1.00851 1.03705 1.06049 Alpha virt. eigenvalues -- 1.07415 1.09046 1.11050 1.11214 1.12357 Alpha virt. eigenvalues -- 1.14583 1.15639 1.16330 1.17718 1.18560 Alpha virt. eigenvalues -- 1.20321 1.21500 1.22948 1.24345 1.26097 Alpha virt. eigenvalues -- 1.27712 1.29961 1.30018 1.32974 1.33086 Alpha virt. eigenvalues -- 1.34792 1.35622 1.37179 1.39118 1.40617 Alpha virt. eigenvalues -- 1.44982 1.45111 1.46139 1.48448 1.49886 Alpha virt. eigenvalues -- 1.50902 1.53132 1.53955 1.57942 1.62103 Alpha virt. eigenvalues -- 1.63021 1.66857 1.69430 1.74335 1.75669 Alpha virt. eigenvalues -- 1.77404 1.80360 1.81501 1.85054 1.85404 Alpha virt. eigenvalues -- 1.87219 1.90062 1.91414 1.91887 1.94476 Alpha virt. eigenvalues -- 1.98854 2.00611 2.03552 2.04986 2.07240 Alpha virt. eigenvalues -- 2.09663 2.12220 2.16796 2.18958 2.20767 Alpha virt. eigenvalues -- 2.22094 2.24574 2.25645 2.26993 2.29282 Alpha virt. eigenvalues -- 2.31958 2.32640 2.35230 2.35869 2.36750 Alpha virt. eigenvalues -- 2.38447 2.39259 2.40432 2.41563 2.44173 Alpha virt. eigenvalues -- 2.45220 2.46858 2.48354 2.48976 2.52249 Alpha virt. eigenvalues -- 2.64014 2.66295 2.70695 2.71418 2.73463 Alpha virt. eigenvalues -- 2.75437 2.76985 2.79953 2.83239 2.84950 Alpha virt. eigenvalues -- 2.86207 2.87749 2.89686 2.91802 2.94086 Alpha virt. eigenvalues -- 2.98402 3.05839 3.06458 3.13213 3.15488 Alpha virt. eigenvalues -- 3.17423 3.20570 3.21977 3.23660 3.24987 Alpha virt. eigenvalues -- 3.27026 3.31845 3.34569 3.36561 3.39690 Alpha virt. eigenvalues -- 3.40504 3.43632 3.43814 3.47872 3.50262 Alpha virt. eigenvalues -- 3.50884 3.51927 3.53257 3.53543 3.56275 Alpha virt. eigenvalues -- 3.57551 3.61114 3.64469 3.65103 3.66422 Alpha virt. eigenvalues -- 3.67312 3.72241 3.74159 3.75146 3.76402 Alpha virt. eigenvalues -- 3.79683 3.81640 3.84836 3.87318 3.91618 Alpha virt. eigenvalues -- 3.93230 4.00366 4.06361 4.14891 4.16112 Alpha virt. eigenvalues -- 4.18880 4.21096 4.22421 4.23338 4.25079 Alpha virt. eigenvalues -- 4.27506 4.31531 4.33277 4.34731 4.49430 Alpha virt. eigenvalues -- 4.55675 4.82050 5.04737 5.12040 5.19896 Alpha virt. eigenvalues -- 5.26849 5.31246 5.43475 5.47359 5.61377 Alpha virt. eigenvalues -- 5.72150 5.87098 6.90755 7.05116 7.10715 Alpha virt. eigenvalues -- 7.22540 7.37457 23.78128 23.90704 24.00151 Alpha virt. eigenvalues -- 24.04515 24.07126 24.08959 24.31195 35.67360 Alpha virt. eigenvalues -- 50.05144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.833629 0.005009 -0.056581 -0.072160 -0.065395 -0.330623 2 C 0.005009 6.039701 0.415121 -0.747613 0.700413 -0.648360 3 N -0.056581 0.415121 6.687692 0.250444 -0.007041 -0.253840 4 C -0.072160 -0.747613 0.250444 6.131830 -0.538049 0.645796 5 C -0.065395 0.700413 -0.007041 -0.538049 6.388664 -0.621073 6 C -0.330623 -0.648360 -0.253840 0.645796 -0.621073 7.266501 7 H -0.013818 -0.024354 0.009256 -0.007476 -0.015013 0.395945 8 H 0.004913 -0.033146 -0.003829 0.009864 0.371224 -0.019712 9 H -0.004230 0.017111 0.020072 -0.113941 0.476898 -0.073523 10 C 0.037378 -0.041400 -0.013981 -0.109206 -0.218314 0.070001 11 H -0.000295 -0.002703 -0.012801 0.002399 0.010740 -0.009428 12 H 0.012716 0.023790 -0.000778 -0.082455 -0.012126 -0.006077 13 H -0.000861 0.004476 0.011065 -0.050407 0.009006 -0.012084 14 O -0.004185 0.063353 -0.017978 0.205027 0.041323 -0.058757 15 H -0.007806 -0.066828 0.017264 0.079064 -0.074962 0.057814 16 C -0.011058 0.021503 0.292338 -0.184482 0.052828 -0.147370 17 H -0.009063 -0.007001 -0.055314 -0.000272 -0.001436 0.015826 18 H -0.010304 0.011238 -0.039294 0.016137 0.001538 0.006422 19 H 0.012103 0.005356 -0.052144 -0.023535 0.007864 -0.015772 20 H 0.386005 -0.037673 0.004272 0.003841 -0.005588 -0.000008 21 H 0.419285 -0.075611 0.010245 0.004857 -0.002041 0.018012 22 H 0.412483 -0.013344 0.001865 -0.004785 0.010605 -0.039519 7 8 9 10 11 12 1 C -0.013818 0.004913 -0.004230 0.037378 -0.000295 0.012716 2 C -0.024354 -0.033146 0.017111 -0.041400 -0.002703 0.023790 3 N 0.009256 -0.003829 0.020072 -0.013981 -0.012801 -0.000778 4 C -0.007476 0.009864 -0.113941 -0.109206 0.002399 -0.082455 5 C -0.015013 0.371224 0.476898 -0.218314 0.010740 -0.012126 6 C 0.395945 -0.019712 -0.073523 0.070001 -0.009428 -0.006077 7 H 0.581541 -0.001179 -0.001157 -0.001954 0.000049 -0.000054 8 H -0.001179 0.614147 -0.048063 0.010344 -0.000511 0.000533 9 H -0.001157 -0.048063 0.597118 0.011490 0.000411 -0.000371 10 C -0.001954 0.010344 0.011490 5.607366 0.387989 0.441136 11 H 0.000049 -0.000511 0.000411 0.387989 0.547722 -0.031299 12 H -0.000054 0.000533 -0.000371 0.441136 -0.031299 0.543100 13 H -0.000019 -0.000475 0.002183 0.410735 -0.026048 -0.027374 14 O -0.000388 -0.012393 0.007378 -0.177916 -0.005420 0.010259 15 H -0.000048 0.006561 -0.000507 0.040521 -0.000575 -0.000646 16 C -0.000085 -0.002175 0.001931 0.001587 0.006910 -0.003025 17 H -0.000010 -0.000050 0.000055 0.008198 0.000275 -0.000235 18 H -0.000077 0.000085 -0.000138 -0.014511 -0.002424 0.001771 19 H 0.000029 -0.000095 0.000057 -0.004955 0.000844 -0.000024 20 H 0.000205 -0.000101 0.000127 0.000297 -0.000018 -0.000151 21 H -0.000055 0.000272 -0.000052 -0.000193 0.000003 0.000035 22 H 0.003823 -0.000038 -0.000043 0.000289 0.000000 -0.000021 13 14 15 16 17 18 1 C -0.000861 -0.004185 -0.007806 -0.011058 -0.009063 -0.010304 2 C 0.004476 0.063353 -0.066828 0.021503 -0.007001 0.011238 3 N 0.011065 -0.017978 0.017264 0.292338 -0.055314 -0.039294 4 C -0.050407 0.205027 0.079064 -0.184482 -0.000272 0.016137 5 C 0.009006 0.041323 -0.074962 0.052828 -0.001436 0.001538 6 C -0.012084 -0.058757 0.057814 -0.147370 0.015826 0.006422 7 H -0.000019 -0.000388 -0.000048 -0.000085 -0.000010 -0.000077 8 H -0.000475 -0.012393 0.006561 -0.002175 -0.000050 0.000085 9 H 0.002183 0.007378 -0.000507 0.001931 0.000055 -0.000138 10 C 0.410735 -0.177916 0.040521 0.001587 0.008198 -0.014511 11 H -0.026048 -0.005420 -0.000575 0.006910 0.000275 -0.002424 12 H -0.027374 0.010259 -0.000646 -0.003025 -0.000235 0.001771 13 H 0.541261 -0.001650 -0.000162 0.003223 0.000017 -0.000287 14 O -0.001650 8.169300 0.228694 -0.005463 0.001286 -0.003938 15 H -0.000162 0.228694 0.469838 -0.004985 -0.000382 0.000348 16 C 0.003223 -0.005463 -0.004985 5.040919 0.409194 0.406392 17 H 0.000017 0.001286 -0.000382 0.409194 0.578627 -0.045610 18 H -0.000287 -0.003938 0.000348 0.406392 -0.045610 0.597199 19 H 0.000056 0.007364 -0.000073 0.440369 -0.015851 -0.042882 20 H -0.000005 0.000066 -0.000009 0.007971 -0.001538 -0.001561 21 H 0.000000 -0.000064 0.000013 -0.009960 -0.001243 0.000861 22 H -0.000002 0.000011 0.000003 0.002435 0.000322 -0.000143 19 20 21 22 1 C 0.012103 0.386005 0.419285 0.412483 2 C 0.005356 -0.037673 -0.075611 -0.013344 3 N -0.052144 0.004272 0.010245 0.001865 4 C -0.023535 0.003841 0.004857 -0.004785 5 C 0.007864 -0.005588 -0.002041 0.010605 6 C -0.015772 -0.000008 0.018012 -0.039519 7 H 0.000029 0.000205 -0.000055 0.003823 8 H -0.000095 -0.000101 0.000272 -0.000038 9 H 0.000057 0.000127 -0.000052 -0.000043 10 C -0.004955 0.000297 -0.000193 0.000289 11 H 0.000844 -0.000018 0.000003 0.000000 12 H -0.000024 -0.000151 0.000035 -0.000021 13 H 0.000056 -0.000005 0.000000 -0.000002 14 O 0.007364 0.000066 -0.000064 0.000011 15 H -0.000073 -0.000009 0.000013 0.000003 16 C 0.440369 0.007971 -0.009960 0.002435 17 H -0.015851 -0.001538 -0.001243 0.000322 18 H -0.042882 -0.001561 0.000861 -0.000143 19 H 0.535255 0.000244 -0.000204 -0.000012 20 H 0.000244 0.581900 -0.043237 -0.025462 21 H -0.000204 -0.043237 0.566370 -0.024523 22 H -0.000012 -0.025462 -0.024523 0.551489 Mulliken charges: 1 1 C -0.537143 2 C 0.390962 3 N -0.206052 4 C 0.585122 5 C -0.510065 6 C -0.240170 7 H 0.074841 8 H 0.103826 9 H 0.107194 10 C -0.444903 11 H 0.134179 12 H 0.131295 13 H 0.137349 14 O -0.445905 15 H 0.256866 16 C -0.318997 17 H 0.124204 18 H 0.119177 19 H 0.146004 20 H 0.130424 21 H 0.137228 22 H 0.124564 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.144927 2 C 0.390962 3 N -0.206052 4 C 0.585122 5 C -0.299045 6 C -0.165329 10 C -0.042080 14 O -0.189039 16 C 0.070387 APT charges: 1 1 C 0.056169 2 C 0.442999 3 N -0.755713 4 C 0.693478 5 C 0.054402 6 C -0.290766 7 H 0.035227 8 H -0.049020 9 H -0.023718 10 C -0.019144 11 H -0.001776 12 H 0.004630 13 H 0.000937 14 O -0.626028 15 H 0.231109 16 C 0.347738 17 H -0.013119 18 H -0.075389 19 H 0.011807 20 H -0.012890 21 H -0.014324 22 H 0.003389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032344 2 C 0.442999 3 N -0.755713 4 C 0.693478 5 C -0.018335 6 C -0.255539 10 C -0.015352 14 O -0.394919 16 C 0.271037 Electronic spatial extent (au): = 1182.2842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5493 Y= -0.4012 Z= 0.1421 Tot= 1.6067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.2616 YY= -55.0491 ZZ= -55.6624 XY= -2.0795 XZ= -1.2920 YZ= -0.6781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6039 YY= 1.6086 ZZ= 0.9953 XY= -2.0795 XZ= -1.2920 YZ= -0.6781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9142 YYY= -4.9587 ZZZ= -14.5044 XYY= -1.2402 XXY= 1.6536 XXZ= 3.6936 XZZ= -7.4461 YZZ= -2.3891 YYZ= -1.2166 XYZ= 1.2939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -887.5754 YYYY= -515.9040 ZZZZ= -211.4464 XXXY= -2.2517 XXXZ= -10.8035 YYYX= 4.6624 YYYZ= 4.7426 ZZZX= 22.2085 ZZZY= -0.6540 XXYY= -226.5707 XXZZ= -181.0230 YYZZ= -129.6959 XXYZ= 2.1646 YYXZ= 1.3465 ZZXY= -6.2438 N-N= 4.915668934799D+02 E-N=-1.925260715922D+03 KE= 4.029038894380D+02 Exact polarizability: 103.081 -3.126 105.478 -0.018 0.448 81.133 Approx polarizability: 134.750 -6.763 157.810 1.605 4.100 121.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0470 -2.7686 -0.0015 -0.0008 -0.0003 9.7047 Low frequencies --- 72.2456 187.3545 192.1244 Diagonal vibrational polarizability: 12.2119404 19.8219073 15.2168956 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 -- 72.2393 187.3540 192.1232 Red. masses -- 2.9871 1.5010 2.7256 Frc consts -- 0.0092 0.0310 0.0593 IR Inten -- 0.5804 1.1215 5.1699 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.20 0.01 0.02 -0.10 0.02 0.02 -0.07 2 6 0.01 -0.00 -0.04 -0.01 -0.01 0.06 0.02 0.01 0.06 3 7 -0.00 -0.02 0.09 0.00 -0.00 -0.03 0.00 0.01 0.19 4 6 -0.00 -0.01 0.02 -0.00 -0.00 -0.03 0.00 0.00 0.07 5 6 0.00 0.00 0.14 0.01 -0.01 -0.04 0.01 0.01 -0.00 6 6 0.02 -0.00 -0.02 -0.02 -0.03 0.14 0.02 0.03 -0.03 7 1 0.04 0.00 -0.11 -0.02 -0.03 0.19 0.02 0.04 -0.15 8 1 -0.12 0.11 0.23 0.17 -0.06 -0.11 -0.01 -0.04 -0.01 9 1 0.09 -0.08 0.27 -0.10 0.03 -0.16 0.02 0.04 -0.02 10 6 -0.15 -0.08 -0.07 0.01 0.06 -0.01 -0.14 0.11 0.04 11 1 -0.20 -0.08 -0.17 0.04 0.05 0.07 0.01 0.08 0.16 12 1 -0.23 -0.17 0.02 -0.01 0.14 -0.02 -0.30 0.33 0.10 13 1 -0.15 -0.06 -0.13 -0.01 0.04 -0.05 -0.24 -0.01 -0.19 14 8 0.08 0.07 -0.10 0.00 -0.03 -0.01 0.10 -0.10 0.00 15 1 0.21 0.03 -0.05 0.02 -0.10 -0.02 0.18 -0.13 0.03 16 6 0.01 0.01 0.20 -0.01 0.01 0.05 -0.03 -0.06 -0.18 17 1 0.04 -0.02 0.26 -0.05 -0.04 0.03 -0.06 0.04 -0.31 18 1 -0.01 0.10 0.22 0.03 0.07 0.06 -0.03 -0.36 -0.24 19 1 0.04 -0.05 0.22 -0.04 0.01 0.12 -0.06 0.08 -0.31 20 1 0.14 0.05 -0.19 0.03 -0.35 -0.45 0.10 0.01 -0.09 21 1 -0.10 -0.02 -0.22 0.03 0.49 -0.32 -0.06 0.03 -0.10 22 1 0.04 0.03 -0.32 -0.03 -0.04 0.31 0.03 0.02 -0.12 4 5 6 A A A Frequencies -- 224.8288 236.0459 272.0533 Red. masses -- 1.1544 1.3175 1.1286 Frc consts -- 0.0344 0.0433 0.0492 IR Inten -- 1.5432 0.5405 5.2597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.05 0.02 0.03 0.05 -0.02 -0.04 0.02 2 6 -0.00 0.01 -0.03 0.01 -0.00 -0.03 -0.00 0.00 -0.04 3 7 -0.00 0.01 0.01 -0.00 -0.01 0.04 -0.01 0.00 -0.04 4 6 -0.00 0.00 0.01 0.00 -0.00 0.02 -0.00 0.00 0.00 5 6 -0.01 0.01 0.02 0.00 0.00 0.01 -0.01 0.01 0.04 6 6 0.01 0.02 -0.07 0.02 0.01 -0.13 0.00 -0.00 -0.02 7 1 0.01 0.02 -0.07 0.02 0.02 -0.18 0.01 -0.01 0.01 8 1 -0.09 0.03 0.06 -0.12 0.02 0.05 -0.07 0.06 0.08 9 1 0.05 -0.01 0.08 0.09 -0.01 0.09 0.04 -0.03 0.10 10 6 -0.02 -0.02 -0.00 -0.01 -0.03 0.01 0.01 -0.00 0.00 11 1 0.05 -0.04 0.00 -0.15 -0.01 -0.09 0.46 -0.09 0.22 12 1 -0.06 0.02 0.01 0.04 -0.20 0.02 -0.19 0.46 0.03 13 1 -0.06 -0.08 -0.03 0.06 0.08 0.09 -0.24 -0.37 -0.24 14 8 0.01 0.01 -0.01 -0.00 0.02 0.02 -0.01 0.03 0.00 15 1 0.05 -0.04 0.00 -0.05 0.13 0.02 0.07 -0.18 0.01 16 6 0.04 0.01 0.00 -0.02 -0.02 -0.01 0.03 0.02 0.01 17 1 -0.25 -0.10 -0.42 0.13 0.05 0.19 0.15 0.08 0.18 18 1 0.54 0.04 -0.04 -0.28 -0.09 0.00 -0.14 0.05 0.03 19 1 -0.20 0.08 0.45 0.10 -0.04 -0.26 0.14 -0.06 -0.13 20 1 -0.14 -0.17 -0.06 -0.11 -0.26 -0.20 -0.10 -0.09 -0.01 21 1 0.08 0.11 0.01 0.22 0.39 -0.07 0.03 -0.00 0.01 22 1 -0.01 -0.09 0.27 -0.05 -0.01 0.49 -0.00 -0.08 0.11 7 8 9 A A A Frequencies -- 295.6995 303.8862 329.9221 Red. masses -- 2.2386 2.1931 1.7453 Frc consts -- 0.1153 0.1193 0.1119 IR Inten -- 6.6417 0.7539 15.6536 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.00 0.10 0.19 0.03 -0.03 -0.06 -0.03 2 6 0.00 -0.05 0.02 0.02 -0.05 -0.01 -0.00 0.04 0.06 3 7 0.00 -0.06 0.05 0.00 -0.06 -0.02 0.02 0.04 0.10 4 6 -0.02 -0.01 0.01 0.02 -0.01 -0.01 0.01 0.01 -0.00 5 6 0.04 -0.04 -0.08 0.02 -0.03 0.02 -0.01 0.01 -0.08 6 6 0.01 -0.04 0.01 0.00 -0.06 -0.02 -0.01 0.06 -0.01 7 1 0.02 -0.05 -0.01 0.02 -0.07 -0.04 -0.02 0.08 -0.10 8 1 0.13 -0.14 -0.15 -0.01 0.01 0.04 0.06 -0.09 -0.15 9 1 -0.02 0.06 -0.19 0.04 -0.05 0.05 -0.08 0.08 -0.19 10 6 -0.10 0.02 -0.02 0.05 -0.02 -0.00 0.08 -0.12 -0.02 11 1 -0.01 -0.01 0.01 0.26 -0.06 0.12 0.33 -0.18 -0.05 12 1 -0.21 0.11 0.04 -0.02 0.21 -0.01 0.04 -0.02 -0.01 13 1 -0.17 -0.06 -0.16 -0.06 -0.19 -0.08 -0.05 -0.36 0.02 14 8 -0.12 0.12 0.05 -0.01 0.06 -0.02 0.04 -0.00 -0.01 15 1 -0.35 0.54 0.01 -0.01 0.07 -0.01 -0.22 0.61 -0.02 16 6 0.17 -0.06 -0.01 -0.18 -0.08 0.02 -0.07 0.03 0.03 17 1 0.20 0.08 -0.08 -0.32 -0.26 -0.08 -0.11 -0.03 0.01 18 1 0.28 -0.08 -0.02 -0.10 -0.06 0.01 -0.10 -0.04 0.02 19 1 0.22 -0.17 0.03 -0.33 0.07 0.14 -0.12 0.12 -0.00 20 1 0.13 0.08 0.01 0.25 0.29 0.09 -0.05 -0.11 -0.08 21 1 0.06 0.06 -0.00 0.22 0.19 0.07 -0.17 -0.05 -0.07 22 1 -0.04 0.11 -0.03 -0.10 0.36 -0.02 0.07 -0.13 -0.06 10 11 12 A A A Frequencies -- 365.9317 375.9327 484.0613 Red. masses -- 3.0666 1.5341 2.7630 Frc consts -- 0.2419 0.1277 0.3814 IR Inten -- 1.7155 54.3928 12.0408 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.00 0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.00 2 6 0.09 0.04 -0.04 0.01 -0.00 -0.04 0.01 0.03 -0.16 3 7 0.04 0.08 -0.10 0.03 -0.00 -0.04 0.02 0.00 -0.11 4 6 0.03 0.02 0.03 0.01 -0.02 -0.04 0.04 -0.05 0.12 5 6 0.08 0.02 -0.03 -0.02 -0.01 0.09 -0.04 -0.10 -0.04 6 6 0.09 0.02 0.02 -0.01 -0.01 0.01 -0.06 -0.01 0.03 7 1 0.07 0.03 0.10 -0.02 -0.00 0.05 -0.13 0.02 0.17 8 1 0.15 -0.04 -0.07 -0.11 0.18 0.20 0.07 -0.38 -0.20 9 1 0.06 0.09 -0.10 0.04 -0.14 0.24 -0.17 0.08 -0.28 10 6 -0.16 -0.10 -0.08 -0.01 0.10 -0.02 -0.08 -0.01 0.15 11 1 -0.15 -0.11 -0.29 -0.05 0.11 0.13 -0.18 0.01 0.21 12 1 -0.42 -0.18 0.15 -0.02 0.19 -0.05 -0.17 0.01 0.21 13 1 -0.23 -0.16 -0.30 0.01 0.16 -0.12 -0.06 0.07 -0.01 14 8 -0.08 -0.12 0.17 0.02 -0.12 -0.01 0.17 0.08 0.00 15 1 -0.24 -0.18 0.08 -0.38 0.72 -0.05 0.27 0.37 0.11 16 6 -0.09 0.10 -0.00 -0.00 0.01 0.01 -0.03 0.03 -0.01 17 1 -0.12 -0.04 0.05 -0.02 -0.04 0.03 -0.04 -0.07 0.06 18 1 -0.13 0.19 0.02 -0.01 0.06 0.02 -0.09 0.13 0.02 19 1 -0.14 0.17 0.03 -0.02 0.03 0.03 -0.05 0.04 0.01 20 1 0.05 0.01 0.04 -0.05 -0.02 0.02 -0.21 0.02 0.07 21 1 0.12 -0.04 0.04 0.04 -0.03 0.02 0.12 -0.07 0.08 22 1 0.11 -0.01 0.01 0.02 -0.03 0.04 0.00 -0.04 0.09 13 14 15 A A A Frequencies -- 521.5932 561.1226 587.6610 Red. masses -- 2.9194 4.2113 3.6669 Frc consts -- 0.4680 0.7812 0.7461 IR Inten -- 3.8920 9.0077 14.3731 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.00 0.24 -0.07 0.01 -0.02 0.00 0.03 2 6 0.10 0.12 0.10 0.12 -0.03 -0.01 -0.05 -0.09 0.34 3 7 0.14 -0.00 0.00 -0.07 0.11 0.07 -0.02 0.02 -0.21 4 6 0.08 -0.10 -0.04 -0.18 -0.03 0.00 -0.01 -0.02 0.04 5 6 -0.10 -0.15 0.01 -0.03 -0.09 0.01 0.00 -0.02 -0.02 6 6 -0.09 0.08 -0.04 0.04 -0.06 -0.00 0.01 -0.04 -0.18 7 1 -0.27 0.21 -0.06 -0.06 0.02 -0.02 0.04 -0.06 -0.17 8 1 -0.24 -0.12 0.06 0.04 -0.11 -0.02 -0.20 0.00 0.04 9 1 -0.14 -0.27 0.08 0.02 0.02 -0.04 0.19 -0.00 0.11 10 6 0.01 0.05 -0.04 -0.04 -0.03 0.16 -0.04 -0.02 0.08 11 1 -0.15 0.08 0.11 0.04 -0.04 0.35 -0.08 -0.01 0.11 12 1 -0.03 0.10 -0.03 0.21 0.07 -0.07 -0.10 0.00 0.12 13 1 0.07 0.20 -0.21 -0.01 -0.04 0.42 -0.04 0.01 -0.00 14 8 -0.10 0.12 0.02 -0.12 -0.04 -0.20 0.08 0.01 0.01 15 1 -0.06 -0.23 -0.02 0.04 0.06 -0.11 0.11 0.19 0.06 16 6 -0.03 -0.04 -0.00 -0.02 0.19 -0.02 0.01 0.09 -0.04 17 1 -0.10 -0.22 0.02 0.01 0.26 -0.03 0.03 0.06 0.02 18 1 -0.13 -0.07 -0.00 0.03 0.15 -0.02 0.05 0.29 -0.00 19 1 -0.13 0.15 -0.03 0.02 0.13 -0.02 0.03 -0.01 0.07 20 1 0.00 -0.15 -0.06 0.26 -0.04 0.03 0.43 -0.06 -0.14 21 1 -0.15 -0.10 -0.06 0.33 -0.05 0.03 -0.38 0.15 -0.16 22 1 0.32 -0.23 -0.05 0.19 -0.02 0.03 -0.05 0.08 -0.20 16 17 18 A A A Frequencies -- 666.8331 692.4001 716.8322 Red. masses -- 3.8043 2.8099 1.3457 Frc consts -- 0.9967 0.7937 0.4074 IR Inten -- 3.6519 23.2399 16.2142 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.10 0.00 -0.02 -0.02 -0.00 -0.03 0.01 0.00 2 6 0.04 -0.07 -0.01 -0.03 -0.10 -0.02 -0.01 -0.01 -0.01 3 7 -0.00 -0.03 -0.01 -0.05 0.06 0.08 -0.03 0.02 0.07 4 6 -0.05 0.17 0.02 0.07 0.01 -0.00 0.03 -0.02 -0.00 5 6 -0.22 0.16 -0.05 -0.04 -0.15 0.03 0.02 -0.06 -0.03 6 6 -0.18 -0.09 -0.03 -0.06 -0.13 0.04 0.01 -0.02 -0.09 7 1 -0.24 -0.10 0.34 -0.02 -0.07 -0.65 -0.08 -0.10 0.93 8 1 -0.25 0.22 -0.02 0.01 -0.16 0.01 -0.13 -0.04 0.02 9 1 -0.13 0.16 0.03 -0.11 -0.17 -0.01 0.11 -0.10 0.06 10 6 0.01 0.03 -0.05 0.08 0.04 -0.14 0.02 0.01 -0.04 11 1 0.13 -0.00 -0.34 0.03 0.05 -0.19 0.01 0.01 -0.02 12 1 -0.02 -0.11 0.01 0.01 0.03 -0.08 0.02 0.01 -0.03 13 1 -0.07 -0.12 0.07 0.08 0.07 -0.25 0.03 0.02 -0.06 14 8 0.10 0.01 0.09 0.06 0.04 0.09 0.00 0.01 0.02 15 1 0.08 0.06 0.09 0.01 -0.07 0.05 -0.01 -0.02 0.00 16 6 0.02 -0.06 0.01 -0.02 0.20 -0.02 -0.01 0.07 0.00 17 1 0.04 0.02 -0.01 0.01 0.30 -0.06 -0.01 0.10 -0.03 18 1 0.06 -0.07 0.00 0.04 0.14 -0.03 0.00 -0.00 -0.01 19 1 0.06 -0.13 0.01 0.03 0.12 -0.02 0.00 0.06 -0.02 20 1 0.27 -0.09 -0.01 0.05 0.05 0.04 0.05 0.01 -0.02 21 1 0.23 -0.08 -0.01 0.16 0.02 0.03 -0.06 0.04 -0.02 22 1 0.22 -0.08 -0.02 -0.19 0.11 0.05 -0.07 0.05 -0.06 19 20 21 A A A Frequencies -- 870.1864 907.9497 934.0415 Red. masses -- 3.0212 2.2056 1.8494 Frc consts -- 1.3479 1.0713 0.9506 IR Inten -- 21.6513 14.6685 9.9134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.01 0.07 -0.06 -0.00 -0.03 0.00 -0.00 2 6 0.01 -0.09 -0.04 -0.05 -0.01 -0.00 0.01 -0.04 0.01 3 7 0.22 -0.01 0.07 -0.09 -0.01 0.02 0.10 0.00 -0.00 4 6 0.07 0.00 -0.06 0.14 -0.14 0.01 -0.06 -0.01 0.07 5 6 -0.04 0.12 -0.11 -0.06 0.16 -0.01 -0.05 0.07 0.15 6 6 -0.06 -0.15 0.03 0.02 0.07 0.02 0.00 -0.04 -0.08 7 1 0.11 -0.26 -0.05 0.23 -0.07 0.03 0.10 -0.14 0.09 8 1 -0.12 0.42 0.05 -0.09 0.04 -0.06 0.18 -0.45 -0.14 9 1 0.08 -0.09 0.15 -0.22 0.07 -0.07 -0.13 0.55 -0.27 10 6 -0.04 -0.05 0.14 0.07 -0.08 0.02 0.02 -0.01 -0.09 11 1 -0.13 -0.03 0.15 -0.30 0.01 0.31 -0.05 0.01 0.14 12 1 -0.16 -0.06 0.24 -0.17 0.09 0.16 0.11 0.15 -0.21 13 1 -0.03 -0.01 0.00 0.18 0.24 -0.49 0.10 0.12 -0.10 14 8 -0.05 0.02 -0.04 -0.03 0.01 -0.03 -0.03 -0.02 -0.02 15 1 -0.13 -0.13 -0.10 -0.03 0.00 -0.03 0.05 0.01 0.02 16 6 0.05 0.11 -0.01 -0.03 0.01 -0.00 0.04 0.02 -0.00 17 1 -0.08 -0.20 0.02 0.03 0.20 -0.04 -0.04 -0.18 0.03 18 1 -0.15 0.02 -0.01 0.07 0.05 -0.01 -0.09 -0.01 0.00 19 1 -0.12 0.45 -0.08 0.05 -0.14 0.03 -0.07 0.22 -0.04 20 1 -0.09 0.03 0.01 0.23 0.01 0.03 -0.02 0.01 0.00 21 1 -0.05 0.02 -0.00 0.20 0.02 -0.00 -0.02 0.01 -0.00 22 1 -0.17 0.07 0.00 -0.09 0.06 -0.01 -0.06 0.02 0.00 22 23 24 A A A Frequencies -- 955.7347 989.9714 1031.1047 Red. masses -- 2.1199 1.7907 1.4283 Frc consts -- 1.1409 1.0340 0.8947 IR Inten -- 61.5539 17.0336 4.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.03 -0.08 -0.01 0.02 0.12 0.02 2 6 -0.02 0.00 -0.01 -0.02 -0.03 -0.00 0.03 -0.01 -0.01 3 7 0.01 -0.01 0.01 0.05 0.02 -0.01 -0.02 -0.01 0.00 4 6 -0.10 -0.09 -0.10 -0.01 0.05 0.00 -0.01 -0.01 0.03 5 6 -0.00 0.04 -0.06 -0.13 -0.05 -0.01 -0.09 0.00 -0.03 6 6 0.03 0.03 0.03 0.15 0.09 0.02 0.09 -0.05 0.02 7 1 0.13 -0.02 -0.02 0.35 -0.04 0.06 0.49 -0.32 -0.00 8 1 -0.06 0.17 0.02 -0.28 -0.17 -0.01 -0.23 -0.06 -0.01 9 1 0.00 -0.08 0.05 -0.37 -0.26 -0.03 -0.15 -0.11 0.01 10 6 -0.10 -0.08 -0.07 -0.02 0.05 0.01 0.01 0.01 -0.02 11 1 -0.05 -0.07 0.53 0.11 0.01 -0.19 0.01 0.01 -0.04 12 1 0.35 0.24 -0.52 0.00 -0.08 0.04 0.01 0.00 -0.01 13 1 0.05 0.10 0.27 -0.09 -0.10 0.15 0.01 0.00 -0.02 14 8 0.10 0.05 0.13 -0.00 0.00 -0.01 -0.01 0.00 -0.00 15 1 -0.05 -0.07 0.04 -0.00 -0.00 -0.01 0.07 0.04 0.04 16 6 0.01 0.02 -0.01 0.03 -0.03 -0.00 -0.02 0.02 -0.00 17 1 -0.01 -0.06 0.02 -0.01 -0.16 0.04 0.01 0.09 -0.01 18 1 -0.04 0.03 -0.00 -0.06 0.01 0.01 0.04 0.01 -0.01 19 1 -0.02 0.06 0.00 -0.05 0.10 0.00 0.03 -0.08 0.01 20 1 0.04 0.01 0.01 0.26 0.08 0.06 -0.32 -0.09 -0.09 21 1 0.06 0.00 0.00 0.23 0.10 -0.01 -0.34 -0.09 0.01 22 1 -0.03 0.02 0.00 -0.40 0.21 -0.00 0.46 -0.23 -0.01 25 26 27 A A A Frequencies -- 1056.5853 1068.5685 1125.2167 Red. masses -- 1.7566 1.5700 2.1571 Frc consts -- 1.1554 1.0562 1.6091 IR Inten -- 12.1264 10.4147 0.9919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.07 0.01 0.01 -0.14 -0.07 0.01 -0.02 2 6 0.01 0.02 -0.08 -0.01 -0.01 0.12 0.11 -0.01 0.02 3 7 0.01 0.01 -0.00 0.00 0.00 -0.01 0.02 0.12 -0.03 4 6 -0.10 -0.03 0.13 -0.06 -0.03 0.06 -0.00 0.16 -0.03 5 6 0.02 0.00 -0.10 0.01 0.00 -0.06 -0.06 -0.05 -0.02 6 6 0.01 0.01 0.09 0.01 0.01 0.01 0.05 -0.06 0.02 7 1 -0.05 0.08 -0.11 0.00 0.00 0.06 -0.16 0.09 -0.02 8 1 -0.36 0.05 0.03 -0.16 0.09 0.03 -0.25 -0.16 -0.01 9 1 0.40 0.05 0.16 0.19 -0.02 0.09 0.21 0.13 0.04 10 6 0.06 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.10 0.01 11 1 -0.05 0.02 -0.03 -0.02 0.01 -0.04 -0.24 -0.03 0.36 12 1 -0.01 0.07 -0.05 -0.02 0.02 0.00 -0.06 0.18 -0.01 13 1 0.09 0.09 -0.23 0.04 0.04 -0.13 0.15 0.20 -0.19 14 8 -0.04 -0.01 -0.01 -0.02 -0.01 -0.00 0.02 -0.00 -0.00 15 1 0.36 0.18 0.21 0.23 0.11 0.13 -0.22 -0.09 -0.13 16 6 0.03 -0.01 0.00 0.02 0.00 -0.00 -0.05 -0.10 0.06 17 1 -0.03 -0.16 0.02 -0.01 -0.09 0.02 0.03 0.27 -0.11 18 1 -0.07 -0.02 0.01 -0.04 0.02 0.00 0.17 -0.28 0.00 19 1 -0.05 0.12 -0.02 -0.02 0.06 0.01 0.10 -0.25 -0.05 20 1 0.33 -0.10 -0.08 -0.48 0.22 0.17 -0.10 0.06 0.04 21 1 -0.23 0.16 -0.09 0.51 -0.25 0.16 -0.02 0.02 -0.00 22 1 -0.07 0.07 -0.16 -0.05 -0.03 0.28 -0.17 0.08 0.03 28 29 30 A A A Frequencies -- 1137.6049 1147.1838 1178.6444 Red. masses -- 1.5166 1.4772 1.7681 Frc consts -- 1.1564 1.1454 1.4472 IR Inten -- 29.9345 22.2914 55.3163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.08 -0.01 0.00 2 6 0.02 -0.00 0.00 0.01 -0.01 -0.01 0.16 0.02 0.01 3 7 0.01 0.00 0.03 -0.00 0.04 0.08 0.05 0.00 -0.01 4 6 0.14 -0.00 0.07 -0.08 0.05 -0.04 0.02 -0.09 0.06 5 6 0.01 0.04 -0.02 -0.01 -0.03 0.01 -0.07 0.04 -0.01 6 6 -0.04 -0.01 0.04 0.03 -0.01 -0.02 0.03 -0.04 -0.03 7 1 -0.00 -0.03 -0.03 -0.07 0.05 0.03 -0.12 0.06 0.00 8 1 -0.42 -0.29 -0.04 0.21 0.14 0.02 0.38 0.41 0.02 9 1 0.25 0.16 0.06 -0.13 -0.09 -0.03 -0.20 -0.07 -0.03 10 6 -0.07 0.02 -0.03 0.05 -0.04 0.02 -0.03 0.03 -0.03 11 1 0.17 -0.03 0.04 -0.15 0.01 0.06 0.11 -0.00 -0.05 12 1 0.17 -0.01 -0.21 -0.11 0.05 0.12 0.10 -0.04 -0.11 13 1 -0.06 -0.05 0.30 0.07 0.07 -0.22 -0.04 -0.04 0.12 14 8 -0.02 -0.01 -0.03 0.01 0.00 0.01 -0.04 -0.00 0.00 15 1 -0.18 -0.06 -0.12 0.04 0.00 0.03 0.34 0.15 0.20 16 6 -0.04 -0.02 -0.08 0.01 -0.05 -0.12 -0.08 -0.00 -0.00 17 1 0.10 -0.03 0.17 0.11 -0.34 0.30 0.05 0.29 -0.01 18 1 0.04 0.44 0.01 -0.07 0.60 0.02 0.18 0.04 -0.02 19 1 0.01 -0.27 0.19 -0.05 -0.24 0.30 0.09 -0.31 0.03 20 1 -0.02 0.02 0.02 -0.02 -0.01 -0.01 -0.01 0.05 0.04 21 1 0.04 -0.01 0.01 -0.06 0.00 -0.01 -0.05 0.08 -0.04 22 1 -0.05 0.02 0.02 0.02 -0.01 -0.01 -0.25 0.12 -0.01 31 32 33 A A A Frequencies -- 1218.4509 1234.7741 1263.5637 Red. masses -- 2.1504 2.6886 2.0173 Frc consts -- 1.8810 2.4152 1.8976 IR Inten -- 73.5449 12.8452 12.2375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 -0.01 -0.03 -0.00 0.02 -0.05 -0.00 2 6 0.04 0.01 -0.00 0.05 0.09 0.01 -0.08 0.07 -0.01 3 7 0.06 -0.11 0.02 -0.08 0.23 -0.00 0.15 0.01 0.01 4 6 -0.13 -0.11 -0.13 0.01 -0.16 -0.07 -0.07 0.06 -0.01 5 6 -0.06 0.01 0.02 -0.04 -0.02 0.01 0.10 -0.05 0.01 6 6 0.05 0.04 0.04 -0.07 -0.08 -0.01 -0.14 0.04 -0.02 7 1 -0.05 0.13 -0.01 0.43 -0.43 -0.02 0.55 -0.45 0.02 8 1 -0.21 -0.20 -0.03 0.16 0.05 -0.01 0.02 -0.05 0.03 9 1 0.39 0.48 0.01 0.35 0.30 0.05 -0.00 -0.14 -0.00 10 6 0.06 0.06 0.05 0.01 0.06 0.02 0.01 -0.02 0.00 11 1 -0.02 0.05 -0.27 0.09 0.03 -0.21 -0.06 -0.00 0.04 12 1 -0.14 -0.15 0.26 -0.01 -0.15 0.09 -0.03 0.05 0.01 13 1 -0.09 -0.13 -0.12 -0.10 -0.13 0.01 0.03 0.03 -0.04 14 8 0.05 0.03 0.03 0.03 0.02 0.02 -0.02 -0.01 0.00 15 1 -0.17 -0.08 -0.09 -0.09 -0.03 -0.04 0.18 0.07 0.11 16 6 -0.07 0.07 -0.02 0.06 -0.12 0.02 -0.10 -0.01 0.00 17 1 0.02 0.23 -0.00 -0.01 -0.26 0.04 0.07 0.32 0.01 18 1 0.13 0.08 -0.03 -0.12 -0.09 0.03 0.24 0.03 -0.02 19 1 0.08 -0.23 0.03 -0.06 0.06 0.04 0.09 -0.32 0.01 20 1 -0.02 0.02 0.01 0.06 0.04 0.04 0.15 0.02 0.03 21 1 0.00 0.01 -0.00 0.05 0.06 -0.03 0.14 0.04 -0.01 22 1 -0.07 0.03 0.00 -0.09 0.04 -0.01 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1317.0531 1369.0272 1381.5087 Red. masses -- 1.7493 1.6992 2.2304 Frc consts -- 1.7878 1.8763 2.5081 IR Inten -- 21.7899 27.3175 115.4841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.03 0.00 0.00 0.05 0.01 2 6 -0.07 0.03 -0.00 -0.11 -0.06 -0.02 -0.14 -0.11 -0.03 3 7 0.01 -0.07 -0.00 0.04 0.06 0.02 0.11 0.14 -0.01 4 6 0.06 0.06 0.08 0.09 0.01 -0.13 -0.05 -0.10 0.09 5 6 -0.14 -0.12 -0.03 -0.05 -0.03 0.02 0.01 0.02 -0.02 6 6 0.03 0.05 0.00 0.05 0.01 0.01 0.05 -0.00 -0.00 7 1 0.21 -0.07 0.02 -0.14 0.14 0.01 -0.27 0.22 0.01 8 1 0.51 0.41 0.03 0.00 -0.05 -0.01 0.04 0.11 0.01 9 1 0.47 0.32 0.09 0.20 0.24 0.00 -0.10 -0.09 -0.00 10 6 -0.02 -0.03 -0.01 -0.01 0.01 -0.03 -0.02 0.02 0.05 11 1 0.05 -0.03 0.02 -0.02 0.01 0.26 0.12 -0.02 -0.35 12 1 0.06 0.08 -0.10 -0.15 -0.13 0.13 0.27 0.03 -0.20 13 1 0.07 0.11 -0.03 -0.04 -0.10 0.28 -0.04 0.05 -0.29 14 8 0.01 0.00 -0.02 -0.05 -0.02 0.03 0.02 0.02 -0.02 15 1 -0.19 -0.09 -0.13 0.54 0.22 0.33 -0.28 -0.14 -0.18 16 6 0.00 0.02 -0.01 -0.01 -0.05 0.01 -0.05 -0.07 0.02 17 1 0.00 0.01 0.01 0.06 0.17 -0.03 0.08 0.21 0.03 18 1 0.00 0.05 -0.00 0.03 0.11 0.02 0.20 0.07 0.01 19 1 -0.01 0.04 -0.01 -0.06 0.10 -0.04 -0.02 -0.02 -0.08 20 1 0.10 0.00 -0.01 0.08 -0.07 -0.10 0.12 -0.12 -0.16 21 1 0.09 0.00 0.02 0.07 -0.10 0.08 0.10 -0.17 0.13 22 1 0.08 -0.06 -0.01 0.18 -0.10 -0.00 0.23 -0.13 -0.01 37 38 39 A A A Frequencies -- 1414.9459 1420.9293 1458.6598 Red. masses -- 1.4473 1.4227 1.1789 Frc consts -- 1.7073 1.6924 1.4779 IR Inten -- 31.5756 32.2125 6.1942 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.00 -0.16 0.03 -0.00 -0.01 -0.02 -0.00 2 6 0.00 0.00 0.00 0.07 0.03 0.01 0.04 0.02 0.01 3 7 -0.02 -0.02 0.01 -0.03 -0.03 0.00 -0.02 -0.04 -0.00 4 6 0.05 0.03 -0.09 0.00 0.02 -0.03 -0.01 0.01 0.00 5 6 -0.01 -0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.00 6 6 -0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 7 1 0.03 -0.01 -0.00 0.01 -0.04 -0.01 0.03 -0.03 0.00 8 1 -0.07 -0.05 0.01 -0.07 -0.05 -0.00 -0.03 0.01 0.01 9 1 0.05 0.12 -0.04 -0.05 -0.01 -0.02 -0.03 -0.01 -0.02 10 6 -0.07 -0.04 0.13 -0.01 -0.01 0.03 0.01 -0.01 0.01 11 1 0.18 -0.10 -0.40 0.02 -0.02 -0.09 -0.09 0.01 -0.08 12 1 0.40 0.15 -0.32 0.08 0.05 -0.07 0.04 0.09 -0.04 13 1 0.02 0.22 -0.43 0.01 0.05 -0.11 -0.02 -0.04 -0.03 14 8 -0.03 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 15 1 0.30 0.13 0.18 0.06 0.03 0.04 -0.03 -0.01 -0.02 16 6 0.01 0.01 -0.00 0.01 0.02 -0.01 0.02 -0.10 0.00 17 1 -0.03 -0.06 -0.01 -0.03 -0.07 -0.00 0.22 0.51 -0.11 18 1 -0.03 -0.01 -0.00 -0.05 -0.03 -0.01 -0.04 0.42 0.10 19 1 0.02 -0.02 0.00 0.01 -0.01 0.03 -0.31 0.52 -0.06 20 1 -0.14 0.02 0.06 0.52 0.00 -0.16 -0.04 0.11 0.12 21 1 -0.15 0.02 -0.07 0.54 -0.02 0.22 0.01 0.17 -0.09 22 1 -0.11 0.09 0.03 0.38 -0.35 -0.08 0.04 -0.05 -0.04 40 41 42 A A A Frequencies -- 1479.6276 1482.9832 1490.4348 Red. masses -- 1.0453 1.0601 1.0682 Frc consts -- 1.3483 1.3736 1.3980 IR Inten -- 9.2919 1.5214 10.5712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 0.00 0.02 -0.00 -0.01 -0.03 -0.00 2 6 0.01 0.01 -0.02 0.02 -0.01 -0.00 -0.02 -0.01 -0.00 3 7 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 4 6 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.02 -0.00 5 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.03 -0.03 0.01 6 6 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 7 1 0.00 -0.01 0.01 0.03 -0.02 0.00 -0.05 0.02 -0.00 8 1 0.00 -0.01 -0.00 -0.15 0.18 0.13 -0.25 0.27 0.20 9 1 -0.00 -0.01 0.00 -0.08 0.17 -0.20 -0.16 0.24 -0.32 10 6 -0.00 0.00 -0.00 0.01 -0.04 -0.00 -0.02 -0.01 -0.01 11 1 0.05 -0.01 0.05 -0.12 -0.01 -0.34 0.26 -0.06 -0.02 12 1 0.01 -0.07 0.01 -0.22 0.50 0.03 -0.15 0.00 0.10 13 1 0.00 0.02 -0.04 0.13 0.09 0.34 0.15 0.25 0.10 14 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 16 6 -0.01 -0.00 -0.00 0.01 -0.01 0.02 -0.01 0.01 -0.01 17 1 0.04 -0.02 0.08 -0.13 -0.03 -0.20 0.09 -0.05 0.21 18 1 0.12 0.01 -0.01 -0.08 0.19 0.05 0.14 -0.17 -0.05 19 1 -0.02 0.08 -0.07 0.10 -0.05 -0.15 -0.05 0.02 0.07 20 1 0.42 0.27 0.13 0.06 -0.13 -0.15 -0.05 0.24 0.25 21 1 -0.37 -0.25 -0.02 -0.05 -0.24 0.10 0.02 0.34 -0.16 22 1 -0.02 -0.13 0.68 -0.11 0.08 0.09 0.19 -0.15 -0.05 43 44 45 A A A Frequencies -- 1493.3132 1499.8303 1504.6089 Red. masses -- 1.0974 1.0622 1.0520 Frc consts -- 1.4418 1.4078 1.4032 IR Inten -- 1.5399 6.6913 10.6170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.01 -0.00 0.00 0.01 0.01 0.02 0.00 2 6 -0.04 -0.00 -0.00 0.01 0.01 0.00 0.02 0.01 0.00 3 7 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 4 6 0.01 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 5 6 -0.03 0.04 -0.01 -0.01 0.03 -0.00 -0.01 0.02 -0.00 6 6 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 7 1 -0.07 0.05 -0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 8 1 0.21 -0.27 -0.19 0.12 -0.17 -0.11 0.08 -0.11 -0.07 9 1 0.13 -0.22 0.29 0.07 -0.14 0.17 0.05 -0.08 0.11 10 6 0.01 -0.03 0.01 -0.03 -0.01 -0.01 -0.01 -0.02 -0.00 11 1 -0.20 0.02 -0.29 0.47 -0.11 0.03 0.16 -0.05 -0.12 12 1 -0.11 0.41 -0.02 -0.18 -0.13 0.16 -0.15 0.14 0.07 13 1 0.04 -0.02 0.24 0.23 0.41 0.02 0.14 0.21 0.12 14 8 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 16 6 -0.01 0.02 -0.00 -0.01 -0.02 0.03 -0.01 0.00 -0.04 17 1 -0.02 -0.07 0.05 -0.11 -0.12 -0.08 0.30 0.17 0.37 18 1 0.04 -0.08 -0.02 0.22 0.29 0.05 0.07 -0.32 -0.08 19 1 0.04 -0.08 0.02 0.11 0.08 -0.40 -0.28 0.18 0.35 20 1 -0.00 0.25 0.24 -0.04 -0.05 -0.03 0.01 -0.20 -0.19 21 1 -0.02 0.29 -0.16 0.04 0.00 0.01 0.00 -0.24 0.12 22 1 0.17 -0.15 0.02 -0.02 0.03 -0.07 -0.14 0.12 -0.00 46 47 48 A A A Frequencies -- 1517.2367 1689.5513 2962.4684 Red. masses -- 1.0558 6.6556 1.0588 Frc consts -- 1.4320 11.1939 5.4746 IR Inten -- 10.1563 53.6377 88.3793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.07 -0.05 -0.00 0.00 -0.00 0.00 2 6 0.01 0.01 0.01 -0.25 0.48 0.04 -0.00 -0.00 -0.00 3 7 -0.03 -0.01 -0.00 0.04 -0.07 0.01 0.00 0.00 -0.00 4 6 0.02 0.01 -0.00 0.01 0.02 0.01 0.00 -0.00 -0.00 5 6 0.00 -0.01 0.00 -0.01 0.04 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.22 -0.39 -0.03 0.00 0.00 0.00 7 1 0.02 -0.01 -0.00 -0.42 -0.02 -0.06 0.00 0.00 -0.00 8 1 -0.04 0.04 0.03 -0.19 -0.02 0.04 0.00 -0.01 0.02 9 1 -0.01 0.05 -0.05 -0.21 -0.03 -0.10 0.01 -0.01 -0.01 10 6 0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.27 0.06 -0.02 -0.01 -0.00 -0.00 0.01 0.03 -0.00 12 1 0.08 0.09 -0.07 0.03 0.01 -0.02 -0.01 -0.00 -0.01 13 1 -0.12 -0.21 0.00 0.00 0.01 -0.03 0.01 -0.01 0.00 14 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.02 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 16 6 -0.04 0.00 0.00 -0.02 -0.00 -0.01 -0.01 0.02 -0.06 17 1 0.09 -0.26 0.39 0.00 0.06 -0.03 0.13 -0.06 -0.10 18 1 0.62 0.01 -0.05 -0.02 0.09 0.01 0.08 -0.16 0.95 19 1 0.01 0.22 -0.38 -0.01 -0.06 0.01 -0.14 -0.09 -0.08 20 1 -0.05 -0.08 -0.06 0.15 -0.15 -0.12 -0.00 0.02 -0.02 21 1 0.06 -0.02 0.03 0.12 -0.18 0.09 -0.00 0.00 0.00 22 1 -0.03 0.05 -0.09 -0.22 0.17 0.01 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 2983.3305 3019.7550 3041.3203 Red. masses -- 1.0727 1.0394 1.0356 Frc consts -- 5.6249 5.5846 5.6436 IR Inten -- 48.1090 27.0479 10.5732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.04 -0.03 -0.01 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 7 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 -0.02 0.04 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.01 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 8 1 0.23 -0.37 0.88 0.00 -0.00 0.00 0.01 -0.02 0.03 9 1 0.08 -0.07 -0.13 -0.00 0.00 0.00 -0.06 0.06 0.08 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.05 11 1 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.10 0.50 -0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.40 -0.15 -0.48 13 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.48 -0.29 -0.06 14 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 1 -0.00 0.00 0.00 0.03 -0.01 -0.01 -0.01 0.01 0.01 18 1 -0.00 0.00 -0.02 -0.00 0.00 -0.03 -0.00 0.01 -0.03 19 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 -0.00 0.00 -0.08 0.39 -0.44 0.00 -0.00 0.00 21 1 -0.00 0.00 -0.00 -0.18 0.30 0.63 -0.00 0.00 0.01 22 1 0.00 -0.00 -0.00 -0.20 -0.28 -0.06 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3053.5708 3062.9080 3074.1277 Red. masses -- 1.0886 1.0991 1.0746 Frc consts -- 5.9804 6.0753 5.9835 IR Inten -- 30.2266 12.8509 27.0787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.02 -0.09 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 7 -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 0.04 -0.04 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.05 -0.07 0.12 -0.00 0.00 -0.01 -0.00 0.00 -0.00 9 1 -0.50 0.50 0.68 0.01 -0.01 -0.02 0.00 -0.00 -0.01 10 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.02 -0.09 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 1 0.05 0.02 0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.04 0.02 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 14 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.04 0.06 17 1 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.64 -0.28 -0.36 18 1 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.02 0.04 -0.21 19 1 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.47 -0.27 -0.19 20 1 0.00 -0.02 0.02 0.12 -0.52 0.54 -0.00 0.00 -0.00 21 1 -0.00 0.01 0.01 -0.17 0.28 0.55 0.01 -0.02 -0.03 22 1 0.00 0.00 0.00 0.03 0.04 -0.01 0.02 0.03 0.01 55 56 57 A A A Frequencies -- 3108.3901 3110.5787 3113.8631 Red. masses -- 1.1024 1.1018 1.0989 Frc consts -- 6.2759 6.2811 6.2777 IR Inten -- 16.4879 14.5484 14.7695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 -0.04 -0.07 -0.01 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 10 6 -0.09 0.02 -0.03 0.00 0.02 0.01 -0.00 -0.02 -0.00 11 1 -0.01 0.04 -0.01 -0.04 -0.22 0.01 0.03 0.14 -0.00 12 1 0.40 0.16 0.50 -0.07 -0.02 -0.08 0.03 0.01 0.04 13 1 0.63 -0.38 -0.09 0.08 -0.04 -0.01 -0.06 0.03 0.01 14 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.08 -0.01 -0.00 0.03 0.00 0.00 17 1 -0.00 0.00 0.00 0.41 -0.19 -0.25 -0.19 0.09 0.11 18 1 0.00 -0.00 0.00 -0.02 -0.01 0.04 0.01 0.00 -0.02 19 1 0.01 0.01 0.00 0.57 0.34 0.25 -0.22 -0.13 -0.10 20 1 -0.00 0.00 -0.00 -0.02 0.05 -0.06 -0.04 0.15 -0.18 21 1 -0.00 0.00 0.00 -0.03 0.03 0.08 -0.06 0.08 0.19 22 1 0.01 0.01 0.00 0.23 0.30 0.06 0.51 0.67 0.14 58 59 60 A A A Frequencies -- 3116.8463 3216.6664 3792.9198 Red. masses -- 1.1020 1.0944 1.0654 Frc consts -- 6.3073 6.6719 9.0302 IR Inten -- 17.0102 6.5971 17.3920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.05 -0.07 -0.01 -0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.57 0.81 0.11 0.00 0.00 0.00 8 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 9 1 -0.02 0.02 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 10 6 -0.01 -0.08 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.17 0.79 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 12 1 0.22 0.06 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.30 0.16 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.06 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.41 -0.16 0.90 16 6 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 0.15 -0.06 -0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 1 0.20 0.12 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.03 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 127.09971 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 741.555476 1209.733342 1556.850043 X 0.999469 -0.026452 -0.019018 Y 0.026160 0.999538 -0.015461 Z 0.019419 0.014955 0.999700 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11680 0.07160 0.05563 Rotational constants (GHZ): 2.43372 1.49185 1.15923 Zero-point vibrational energy 504719.8 (Joules/Mol) 120.63092 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.94 269.56 276.42 323.48 339.62 (Kelvin) 391.42 425.45 437.22 474.68 526.49 540.88 696.46 750.46 807.33 845.51 959.42 996.21 1031.36 1252.00 1306.34 1343.88 1375.09 1424.35 1483.53 1520.19 1537.43 1618.94 1636.76 1650.54 1695.81 1753.08 1776.56 1817.99 1894.95 1969.72 1987.68 2035.79 2044.40 2098.69 2128.85 2133.68 2144.40 2148.54 2157.92 2164.80 2182.97 2430.89 4262.33 4292.35 4344.75 4375.78 4393.41 4406.84 4422.98 4472.28 4475.43 4480.15 4484.45 4628.07 5457.17 Zero-point correction= 0.192238 (Hartree/Particle) Thermal correction to Energy= 0.202087 Thermal correction to Enthalpy= 0.203031 Thermal correction to Gibbs Free Energy= 0.158412 Sum of electronic and zero-point Energies= -404.464871 Sum of electronic and thermal Energies= -404.455022 Sum of electronic and thermal Enthalpies= -404.454078 Sum of electronic and thermal Free Energies= -404.498697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.811 38.191 93.909 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.433 Rotational 0.889 2.981 28.725 Vibrational 125.034 32.229 24.751 Vibration 1 0.598 1.967 4.091 Vibration 2 0.632 1.857 2.254 Vibration 3 0.634 1.851 2.207 Vibration 4 0.649 1.803 1.920 Vibration 5 0.655 1.786 1.832 Vibration 6 0.675 1.725 1.583 Vibration 7 0.690 1.682 1.441 Vibration 8 0.695 1.666 1.395 Vibration 9 0.713 1.616 1.260 Vibration 10 0.739 1.542 1.097 Vibration 11 0.747 1.521 1.055 Vibration 12 0.840 1.285 0.699 Vibration 13 0.877 1.202 0.606 Vibration 14 0.917 1.115 0.522 Vibration 15 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.136701D-72 -72.864227 -167.776084 Total V=0 0.362122D+16 15.558855 35.825588 Vib (Bot) 0.573741D-86 -86.241284 -198.577895 Vib (Bot) 1 0.285411D+01 0.455471 1.048761 Vib (Bot) 2 0.106927D+01 0.029086 0.066973 Vib (Bot) 3 0.104092D+01 0.017417 0.040105 Vib (Bot) 4 0.877999D+00 -0.056506 -0.130110 Vib (Bot) 5 0.832175D+00 -0.079786 -0.183713 Vib (Bot) 6 0.709634D+00 -0.148965 -0.343005 Vib (Bot) 7 0.644689D+00 -0.190650 -0.438987 Vib (Bot) 8 0.624439D+00 -0.204510 -0.470901 Vib (Bot) 9 0.566361D+00 -0.246907 -0.568524 Vib (Bot) 10 0.498898D+00 -0.301988 -0.695354 Vib (Bot) 11 0.482314D+00 -0.316670 -0.729159 Vib (Bot) 12 0.344301D+00 -0.463062 -1.066239 Vib (Bot) 13 0.309010D+00 -0.510027 -1.174381 Vib (Bot) 14 0.276681D+00 -0.558020 -1.284889 Vib (Bot) 15 0.257310D+00 -0.589543 -1.357473 Vib (V=0) 0.151984D+03 2.181799 5.023777 Vib (V=0) 1 0.339758D+01 0.531169 1.223063 Vib (V=0) 2 0.168039D+01 0.225411 0.519029 Vib (V=0) 3 0.165478D+01 0.218740 0.503667 Vib (V=0) 4 0.151039D+01 0.179088 0.412366 Vib (V=0) 5 0.147083D+01 0.167563 0.385828 Vib (V=0) 6 0.136809D+01 0.136115 0.313416 Vib (V=0) 7 0.131586D+01 0.119209 0.274489 Vib (V=0) 8 0.129995D+01 0.113928 0.262328 Vib (V=0) 9 0.125549D+01 0.098813 0.227526 Vib (V=0) 10 0.120633D+01 0.081465 0.187581 Vib (V=0) 11 0.119471D+01 0.077264 0.177907 Vib (V=0) 12 0.110708D+01 0.044178 0.101724 Vib (V=0) 13 0.108778D+01 0.036542 0.084140 Vib (V=0) 14 0.107145D+01 0.029971 0.069011 Vib (V=0) 15 0.106232D+01 0.026257 0.060459 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.563210D+08 7.750671 17.846579 Rotational 0.423044D+06 5.626386 12.955232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002236 -0.000001931 -0.000001673 2 6 0.000006111 0.000007803 -0.000005378 3 7 0.000018936 -0.000012235 0.000000135 4 6 0.000003827 0.000009188 -0.000012390 5 6 -0.000002923 -0.000003082 -0.000011938 6 6 0.000000544 0.000005348 0.000001002 7 1 -0.000000573 -0.000007659 0.000002020 8 1 -0.000001872 0.000006340 0.000003717 9 1 -0.000000880 0.000003602 0.000008286 10 6 -0.000006732 -0.000006560 0.000002110 11 1 -0.000001996 0.000003467 0.000000846 12 1 -0.000000035 0.000001664 -0.000000178 13 1 0.000002155 -0.000000373 0.000001644 14 8 0.000003946 -0.000009802 0.000012088 15 1 0.000002148 0.000000134 -0.000003068 16 6 -0.000036820 0.000005747 0.000007608 17 1 0.000007930 -0.000002192 -0.000001556 18 1 0.000003501 -0.000005702 -0.000001056 19 1 0.000007073 -0.000000336 -0.000003093 20 1 -0.000003872 0.000001883 -0.000001625 21 1 0.000002348 0.000004095 0.000002405 22 1 -0.000000580 0.000000600 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036820 RMS 0.000007132 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016950 RMS 0.000003626 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00192 0.00303 0.00320 0.00396 0.00446 Eigenvalues --- 0.00837 0.00905 0.01567 0.01891 0.04281 Eigenvalues --- 0.04404 0.04541 0.04641 0.05339 0.05690 Eigenvalues --- 0.05745 0.05885 0.06190 0.06334 0.06737 Eigenvalues --- 0.07514 0.08897 0.10109 0.10862 0.12210 Eigenvalues --- 0.12303 0.12623 0.13319 0.14211 0.14433 Eigenvalues --- 0.15043 0.15632 0.16406 0.17130 0.17752 Eigenvalues --- 0.18553 0.21446 0.21771 0.24040 0.24944 Eigenvalues --- 0.27178 0.29114 0.30923 0.31570 0.31978 Eigenvalues --- 0.32671 0.33143 0.33404 0.33574 0.33695 Eigenvalues --- 0.33779 0.33847 0.34533 0.34582 0.35626 Eigenvalues --- 0.35995 0.36604 0.37549 0.51875 0.52188 Angle between quadratic step and forces= 71.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041352 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82266 0.00000 0.00000 0.00000 0.00000 2.82267 R2 2.06676 0.00000 0.00000 0.00001 0.00001 2.06677 R3 2.06832 -0.00000 0.00000 -0.00001 -0.00001 2.06830 R4 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R5 2.65781 0.00000 0.00000 0.00004 0.00004 2.65786 R6 2.53185 0.00000 0.00000 -0.00001 -0.00001 2.53184 R7 2.79792 0.00000 0.00000 -0.00001 -0.00001 2.79790 R8 2.74500 -0.00002 0.00000 -0.00005 -0.00005 2.74495 R9 2.93876 0.00000 0.00000 0.00005 0.00005 2.93881 R10 2.88340 -0.00000 0.00000 -0.00002 -0.00002 2.88338 R11 2.68561 0.00001 0.00000 0.00007 0.00007 2.68568 R12 2.84021 -0.00000 0.00000 -0.00003 -0.00003 2.84018 R13 2.07560 -0.00000 0.00000 -0.00003 -0.00003 2.07557 R14 2.06449 0.00001 0.00000 0.00003 0.00003 2.06452 R15 2.04020 0.00000 0.00000 0.00001 0.00001 2.04021 R16 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 R17 2.06311 0.00000 0.00000 0.00001 0.00001 2.06312 R18 2.06140 0.00000 0.00000 0.00000 0.00000 2.06140 R19 1.82501 0.00000 0.00000 0.00000 0.00000 1.82501 R20 2.06053 0.00000 0.00000 0.00002 0.00002 2.06054 R21 2.07747 -0.00001 0.00000 -0.00002 -0.00002 2.07745 R22 2.05978 0.00000 0.00000 0.00002 0.00002 2.05979 A1 1.95452 0.00000 0.00000 -0.00001 -0.00001 1.95452 A2 1.93951 -0.00000 0.00000 0.00001 0.00001 1.93952 A3 1.91870 -0.00000 0.00000 -0.00001 -0.00001 1.91870 A4 1.87215 -0.00000 0.00000 -0.00000 -0.00000 1.87215 A5 1.88694 -0.00000 0.00000 -0.00003 -0.00003 1.88691 A6 1.88980 0.00000 0.00000 0.00004 0.00004 1.88983 A7 2.09932 0.00001 0.00000 0.00001 0.00001 2.09933 A8 2.22719 -0.00000 0.00000 -0.00002 -0.00002 2.22717 A9 1.95484 -0.00000 0.00000 0.00001 0.00001 1.95485 A10 1.89194 -0.00000 0.00000 0.00001 0.00001 1.89195 A11 2.11761 -0.00001 0.00000 -0.00013 -0.00013 2.11748 A12 2.07422 0.00001 0.00000 0.00000 0.00000 2.07422 A13 1.79080 0.00000 0.00000 0.00005 0.00005 1.79085 A14 1.97989 0.00001 0.00000 0.00009 0.00009 1.97998 A15 1.92478 -0.00000 0.00000 -0.00004 -0.00004 1.92474 A16 1.94625 -0.00001 0.00000 -0.00009 -0.00009 1.94616 A17 1.98547 0.00000 0.00000 -0.00003 -0.00003 1.98544 A18 1.84089 0.00000 0.00000 0.00001 0.00001 1.84090 A19 1.80396 0.00000 0.00000 0.00003 0.00003 1.80399 A20 1.90670 -0.00000 0.00000 0.00003 0.00003 1.90673 A21 1.94029 -0.00000 0.00000 -0.00006 -0.00006 1.94024 A22 1.95058 0.00000 0.00000 0.00009 0.00009 1.95067 A23 2.00082 0.00000 0.00000 -0.00002 -0.00002 2.00079 A24 1.86128 -0.00000 0.00000 -0.00006 -0.00006 1.86121 A25 1.91008 0.00000 0.00000 0.00004 0.00004 1.91011 A26 2.18120 0.00000 0.00000 -0.00000 -0.00000 2.18119 A27 2.18388 -0.00000 0.00000 -0.00005 -0.00005 2.18383 A28 1.94337 0.00000 0.00000 0.00007 0.00007 1.94344 A29 1.92392 0.00000 0.00000 0.00001 0.00001 1.92393 A30 1.90559 -0.00000 0.00000 -0.00003 -0.00003 1.90555 A31 1.90694 -0.00000 0.00000 -0.00003 -0.00003 1.90691 A32 1.88568 -0.00000 0.00000 -0.00002 -0.00002 1.88566 A33 1.89740 0.00000 0.00000 -0.00000 -0.00000 1.89740 A34 1.87297 -0.00000 0.00000 -0.00005 -0.00005 1.87292 A35 1.91856 0.00000 0.00000 0.00003 0.00003 1.91860 A36 1.98607 0.00000 0.00000 0.00004 0.00004 1.98612 A37 1.89681 0.00001 0.00000 0.00006 0.00006 1.89687 A38 1.88858 -0.00000 0.00000 -0.00001 -0.00001 1.88857 A39 1.87686 -0.00001 0.00000 -0.00011 -0.00011 1.87674 A40 1.89387 -0.00000 0.00000 -0.00002 -0.00002 1.89385 D1 -1.10248 -0.00000 0.00000 -0.00084 -0.00084 -1.10331 D2 2.10980 -0.00000 0.00000 -0.00085 -0.00085 2.10895 D3 0.99094 -0.00000 0.00000 -0.00083 -0.00083 0.99011 D4 -2.07997 -0.00000 0.00000 -0.00085 -0.00085 -2.08081 D5 3.08276 -0.00000 0.00000 -0.00079 -0.00079 3.08197 D6 0.01185 -0.00000 0.00000 -0.00080 -0.00080 0.01105 D7 2.97874 -0.00000 0.00000 0.00007 0.00007 2.97882 D8 0.48447 -0.00000 0.00000 0.00023 0.00023 0.48470 D9 -0.22323 -0.00000 0.00000 0.00008 0.00008 -0.22315 D10 -2.71751 -0.00000 0.00000 0.00024 0.00024 -2.71727 D11 3.06514 0.00000 0.00000 0.00017 0.00017 3.06531 D12 0.05388 0.00000 0.00000 0.00027 0.00027 0.05415 D13 -0.01062 0.00000 0.00000 0.00016 0.00016 -0.01046 D14 -3.02188 0.00000 0.00000 0.00025 0.00025 -3.02163 D15 0.34266 0.00000 0.00000 -0.00028 -0.00028 0.34238 D16 -1.75926 0.00001 0.00000 -0.00025 -0.00025 -1.75951 D17 2.46355 0.00000 0.00000 -0.00031 -0.00031 2.46324 D18 2.85558 -0.00001 0.00000 -0.00049 -0.00049 2.85508 D19 0.75366 0.00000 0.00000 -0.00047 -0.00047 0.75320 D20 -1.30672 -0.00000 0.00000 -0.00052 -0.00052 -1.30724 D21 -1.00817 -0.00000 0.00000 -0.00028 -0.00028 -1.00844 D22 1.11307 -0.00000 0.00000 -0.00023 -0.00023 1.11283 D23 -3.05793 -0.00000 0.00000 -0.00019 -0.00019 -3.05812 D24 2.84531 -0.00000 0.00000 -0.00010 -0.00010 2.84521 D25 -1.31664 0.00000 0.00000 -0.00005 -0.00005 -1.31670 D26 0.79555 0.00000 0.00000 -0.00001 -0.00001 0.79553 D27 -0.33292 0.00000 0.00000 0.00035 0.00035 -0.33257 D28 1.74595 0.00000 0.00000 0.00048 0.00048 1.74643 D29 -2.48784 -0.00000 0.00000 0.00039 0.00039 -2.48745 D30 1.79207 0.00000 0.00000 0.00045 0.00045 1.79252 D31 -2.41224 0.00000 0.00000 0.00058 0.00058 -2.41166 D32 -0.36285 0.00000 0.00000 0.00049 0.00049 -0.36236 D33 -2.41182 0.00000 0.00000 0.00038 0.00038 -2.41145 D34 -0.33295 0.00000 0.00000 0.00051 0.00051 -0.33244 D35 1.71644 -0.00000 0.00000 0.00042 0.00042 1.71686 D36 -1.09381 -0.00000 0.00000 0.00021 0.00021 -1.09361 D37 1.02558 -0.00000 0.00000 0.00022 0.00022 1.02580 D38 3.10874 -0.00000 0.00000 0.00021 0.00021 3.10895 D39 -3.10528 0.00000 0.00000 0.00014 0.00014 -3.10515 D40 -0.98589 0.00000 0.00000 0.00016 0.00016 -0.98574 D41 1.09727 0.00000 0.00000 0.00014 0.00014 1.09742 D42 1.01456 0.00000 0.00000 0.00023 0.00023 1.01479 D43 3.13395 0.00000 0.00000 0.00024 0.00024 3.13419 D44 -1.06607 0.00000 0.00000 0.00023 0.00023 -1.06584 D45 -0.90232 0.00000 0.00000 0.00077 0.00077 -0.90155 D46 1.09848 0.00000 0.00000 0.00079 0.00079 1.09927 D47 -3.04633 -0.00000 0.00000 0.00067 0.00067 -3.04566 D48 0.22320 -0.00000 0.00000 -0.00033 -0.00033 0.22287 D49 -3.04898 -0.00000 0.00000 -0.00042 -0.00042 -3.04939 D50 -1.82511 -0.00000 0.00000 -0.00042 -0.00042 -1.82554 D51 1.18590 -0.00000 0.00000 -0.00051 -0.00051 1.18539 D52 2.33768 -0.00000 0.00000 -0.00039 -0.00039 2.33729 D53 -0.93450 -0.00000 0.00000 -0.00048 -0.00048 -0.93498 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001900 0.001800 NO RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-1.991932D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4937 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4065 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3398 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4806 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4526 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5551 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5258 -DE/DX = 0.0 ! ! R11 R(4,14) 1.4212 -DE/DX = 0.0 ! ! R12 R(5,6) 1.503 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0925 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0796 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0918 -DE/DX = 0.0 ! ! R18 R(10,13) 1.0908 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9658 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0904 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0993 -DE/DX = 0.0 ! ! R22 R(16,19) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.9855 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.1264 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.9331 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.2663 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.1118 -DE/DX = 0.0 ! ! A6 A(21,1,22) 108.2795 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2826 -DE/DX = 0.0 ! ! A8 A(1,2,6) 127.6073 -DE/DX = 0.0 ! ! A9 A(3,2,6) 112.0046 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.4008 -DE/DX = 0.0 ! ! A11 A(2,3,16) 121.3226 -DE/DX = 0.0 ! ! A12 A(4,3,16) 118.844 -DE/DX = 0.0 ! ! A13 A(3,4,5) 102.608 -DE/DX = 0.0 ! ! A14 A(3,4,10) 113.4447 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.2795 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.5068 -DE/DX = 0.0 ! ! A17 A(5,4,14) 113.7572 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.4759 -DE/DX = 0.0 ! ! A19 A(4,5,6) 103.3608 -DE/DX = 0.0 ! ! A20 A(4,5,8) 109.2478 -DE/DX = 0.0 ! ! A21 A(4,5,9) 111.1673 -DE/DX = 0.0 ! ! A22 A(6,5,8) 111.7649 -DE/DX = 0.0 ! ! A23 A(6,5,9) 114.637 -DE/DX = 0.0 ! ! A24 A(8,5,9) 106.6397 -DE/DX = 0.0 ! ! A25 A(2,6,5) 109.4414 -DE/DX = 0.0 ! ! A26 A(2,6,7) 124.9732 -DE/DX = 0.0 ! ! A27 A(5,6,7) 125.1243 -DE/DX = 0.0 ! ! A28 A(4,10,11) 111.351 -DE/DX = 0.0 ! ! A29 A(4,10,12) 110.2333 -DE/DX = 0.0 ! ! A30 A(4,10,13) 109.1802 -DE/DX = 0.0 ! ! A31 A(11,10,12) 109.2581 -DE/DX = 0.0 ! ! A32 A(11,10,13) 108.0404 -DE/DX = 0.0 ! ! A33 A(12,10,13) 108.7127 -DE/DX = 0.0 ! ! A34 A(4,14,15) 107.3104 -DE/DX = 0.0 ! ! A35 A(3,16,17) 109.9274 -DE/DX = 0.0 ! ! A36 A(3,16,18) 113.796 -DE/DX = 0.0 ! ! A37 A(3,16,19) 108.6826 -DE/DX = 0.0 ! ! A38 A(17,16,18) 108.2069 -DE/DX = 0.0 ! ! A39 A(17,16,19) 107.5295 -DE/DX = 0.0 ! ! A40 A(18,16,19) 108.5094 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -63.2153 -DE/DX = 0.0 ! ! D2 D(20,1,2,6) 120.834 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 56.7289 -DE/DX = 0.0 ! ! D4 D(21,1,2,6) -119.2218 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 176.584 -DE/DX = 0.0 ! ! D6 D(22,1,2,6) 0.6333 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 170.6736 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) 27.7711 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -12.7855 -DE/DX = 0.0 ! ! D10 D(6,2,3,16) -155.688 -DE/DX = 0.0 ! ! D11 D(1,2,6,5) 175.6294 -DE/DX = 0.0 ! ! D12 D(1,2,6,7) 3.1025 -DE/DX = 0.0 ! ! D13 D(3,2,6,5) -0.5995 -DE/DX = 0.0 ! ! D14 D(3,2,6,7) -173.1265 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 19.6167 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -100.8126 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) 141.1333 -DE/DX = 0.0 ! ! D18 D(16,3,4,5) 163.5843 -DE/DX = 0.0 ! ! D19 D(16,3,4,10) 43.155 -DE/DX = 0.0 ! ! D20 D(16,3,4,14) -74.8991 -DE/DX = 0.0 ! ! D21 D(2,3,16,17) -57.7795 -DE/DX = 0.0 ! ! D22 D(2,3,16,18) 63.7606 -DE/DX = 0.0 ! ! D23 D(2,3,16,19) -175.2175 -DE/DX = 0.0 ! ! D24 D(4,3,16,17) 163.0187 -DE/DX = 0.0 ! ! D25 D(4,3,16,18) -75.4412 -DE/DX = 0.0 ! ! D26 D(4,3,16,19) 45.5807 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -19.0549 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) 100.0631 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -142.5203 -DE/DX = 0.0 ! ! D30 D(10,4,5,6) 102.7038 -DE/DX = 0.0 ! ! D31 D(10,4,5,8) -138.1781 -DE/DX = 0.0 ! ! D32 D(10,4,5,9) -20.7616 -DE/DX = 0.0 ! ! D33 D(14,4,5,6) -138.1657 -DE/DX = 0.0 ! ! D34 D(14,4,5,8) -19.0476 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) 98.3689 -DE/DX = 0.0 ! ! D36 D(3,4,10,11) -62.659 -DE/DX = 0.0 ! ! D37 D(3,4,10,12) 58.7742 -DE/DX = 0.0 ! ! D38 D(3,4,10,13) 178.13 -DE/DX = 0.0 ! ! D39 D(5,4,10,11) -177.9117 -DE/DX = 0.0 ! ! D40 D(5,4,10,12) -56.4786 -DE/DX = 0.0 ! ! D41 D(5,4,10,13) 62.8773 -DE/DX = 0.0 ! ! D42 D(14,4,10,11) 58.1429 -DE/DX = 0.0 ! ! D43 D(14,4,10,12) 179.5761 -DE/DX = 0.0 ! ! D44 D(14,4,10,13) -61.0681 -DE/DX = 0.0 ! ! D45 D(3,4,14,15) -51.6549 -DE/DX = 0.0 ! ! D46 D(5,4,14,15) 62.9836 -DE/DX = 0.0 ! ! D47 D(10,4,14,15) -174.5033 -DE/DX = 0.0 ! ! D48 D(4,5,6,2) 12.7698 -DE/DX = 0.0 ! ! D49 D(4,5,6,7) -174.7172 -DE/DX = 0.0 ! ! D50 D(8,5,6,2) -104.5955 -DE/DX = 0.0 ! ! D51 D(8,5,6,7) 67.9176 -DE/DX = 0.0 ! ! D52 D(9,5,6,2) 133.9166 -DE/DX = 0.0 ! ! D53 D(9,5,6,7) -53.5704 -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 0.632113D+00 0.160667D+01 0.535928D+01 x -0.741156D-01 -0.188383D+00 -0.628378D+00 y 0.438265D-01 0.111396D+00 0.371577D+00 z -0.626221D+00 -0.159170D+01 -0.530933D+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 0.965641D+02 0.143093D+02 0.159213D+02 aniso 0.238739D+02 0.353774D+01 0.393627D+01 xx 0.102027D+03 0.151189D+02 0.168220D+02 yx 0.492115D+01 0.729239D+00 0.811388D+00 yy 0.822840D+02 0.121932D+02 0.135668D+02 zx -0.306328D+01 -0.453932D+00 -0.505067D+00 zy -0.795560D+00 -0.117890D+00 -0.131170D+00 zz 0.105381D+03 0.156158D+02 0.173750D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.17856791 -0.18985795 0.03079487 6 -0.37959368 -0.33101759 -2.78115752 7 1.81377485 -0.45482266 -4.27707852 6 1.05501648 -1.00618072 -6.91310208 6 -1.77993596 -0.23246479 -6.93962352 6 -2.48183348 -0.21734914 -4.18754769 1 -4.36227958 0.08778182 -3.45730904 1 -1.96718962 1.65083362 -7.79182605 1 -2.89390451 -1.52217936 -8.10487733 6 1.40330429 -3.77135174 -7.65237812 1 3.38501198 -4.32691275 -7.56539834 1 0.30000922 -4.98809978 -6.40389885 1 0.74859765 -4.04255742 -9.58813945 8 2.57421128 0.39163002 -8.63085552 1 2.52085870 2.13860037 -8.10558804 6 4.13959184 -1.54791500 -3.31233185 1 4.73056905 -0.55048901 -1.60890621 1 3.99132189 -3.57051103 -2.86178032 1 5.62014830 -1.29890365 -4.72251612 1 0.70305696 -1.88001482 0.82930842 1 0.96279910 1.43270326 0.61604142 1 -2.05313229 0.00669207 0.85959217 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.632113D+00 0.160667D+01 0.535928D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.632113D+00 0.160667D+01 0.535928D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.965641D+02 0.143093D+02 0.159213D+02 aniso 0.238739D+02 0.353774D+01 0.393627D+01 xx 0.102827D+03 0.152374D+02 0.169539D+02 yx -0.465112D+01 -0.689226D+00 -0.766867D+00 yy 0.823236D+02 0.121991D+02 0.135733D+02 zx 0.370180D+01 0.548550D+00 0.610344D+00 zy 0.135043D+01 0.200113D+00 0.222656D+00 zz 0.104541D+03 0.154914D+02 0.172366D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C7H13N1O1\BESSELMAN\04- Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H13ON\\0,1\C,-0.0953419114,0.1009698544,0.001901237 8\C,-0.0262093156,0.0718840128,1.4937047615\N,1.2195395015,0.087095722 4,2.1463856554\C,0.9855416713,0.2798028563,3.5956146586\C,-0.504316644 3,-0.1357407018,3.7570292531\C,-1.0439684297,-0.0442643937,2.357263235 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YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 1 hours 9 minutes 18.4 seconds. Elapsed time: 0 days 1 hours 9 minutes 31.5 seconds. File lengths (MBytes): RWF= 189 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 4 09:58:43 2024.