Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385259/Gau-310249.inp" -scrdir="/scratch/webmo-1704971/385259/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 310251. 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 24-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- C7H13O2N -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 O 5 B6 4 A5 3 D4 0 C 7 B7 5 A6 4 D5 0 C 8 B8 7 A7 5 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 5 D10 0 H 8 B13 7 A12 5 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 4 A14 5 D13 0 C 2 B16 3 A15 4 D14 0 H 17 B17 2 A16 3 D15 0 H 17 B18 2 A17 3 D16 0 H 17 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.4988 B2 1.59566 B3 1.33296 B4 1.47835 B5 1.20941 B6 1.35331 B7 1.44645 B8 1.51302 B9 1.09228 B10 1.08869 B11 1.08869 B12 1.08929 B13 1.08929 B14 1.08234 B15 1.08711 B16 1.4988 B17 1.13985 B18 1.06597 B19 1.08795 B20 1.08795 B21 1.06597 B22 1.13985 A1 108.04249 A2 124.37435 A3 120.73049 A4 126.07562 A5 110.50489 A6 115.99593 A7 107.71784 A8 109.63332 A9 111.32439 A10 111.32439 A11 108.14497 A12 108.14497 A13 122.40772 A14 118.51775 A15 108.04249 A16 110.17465 A17 113.20179 A18 109.35243 A19 109.35243 A20 113.20179 A21 110.17465 D1 120.27718 D2 -180. D3 0. D4 -180. D5 180. D6 180. D7 180. D8 -60.71641 D9 60.71641 D10 -58.34924 D11 58.34924 D12 0. D13 0. D14 -120.27718 D15 -66.07799 D16 54.03816 D17 177.56027 D18 -177.56027 D19 -54.03816 D20 66.07799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4988 estimate D2E/DX2 ! ! R2 R(1,21) 1.088 estimate D2E/DX2 ! ! R3 R(1,22) 1.066 estimate D2E/DX2 ! ! R4 R(1,23) 1.1399 estimate D2E/DX2 ! ! R5 R(2,3) 1.5957 estimate D2E/DX2 ! ! R6 R(2,17) 1.4988 estimate D2E/DX2 ! ! R7 R(3,4) 1.333 estimate D2E/DX2 ! ! R8 R(3,16) 1.0871 estimate D2E/DX2 ! ! R9 R(4,5) 1.4784 estimate D2E/DX2 ! ! R10 R(4,15) 1.0823 estimate D2E/DX2 ! ! R11 R(5,6) 1.2094 estimate D2E/DX2 ! ! R12 R(5,7) 1.3533 estimate D2E/DX2 ! ! R13 R(7,8) 1.4465 estimate D2E/DX2 ! ! R14 R(8,9) 1.513 estimate D2E/DX2 ! ! R15 R(8,13) 1.0893 estimate D2E/DX2 ! ! R16 R(8,14) 1.0893 estimate D2E/DX2 ! ! R17 R(9,10) 1.0923 estimate D2E/DX2 ! ! R18 R(9,11) 1.0887 estimate D2E/DX2 ! ! R19 R(9,12) 1.0887 estimate D2E/DX2 ! ! R20 R(17,18) 1.1399 estimate D2E/DX2 ! ! R21 R(17,19) 1.066 estimate D2E/DX2 ! ! R22 R(17,20) 1.088 estimate D2E/DX2 ! ! A1 A(2,1,21) 109.3524 estimate D2E/DX2 ! ! A2 A(2,1,22) 113.2018 estimate D2E/DX2 ! ! A3 A(2,1,23) 110.1747 estimate D2E/DX2 ! ! A4 A(21,1,22) 110.3871 estimate D2E/DX2 ! ! A5 A(21,1,23) 106.198 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.2778 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.0425 estimate D2E/DX2 ! ! A8 A(1,2,17) 110.3963 estimate D2E/DX2 ! ! A9 A(3,2,17) 108.0425 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.3743 estimate D2E/DX2 ! ! A11 A(2,3,16) 117.1079 estimate D2E/DX2 ! ! A12 A(4,3,16) 118.5177 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.7305 estimate D2E/DX2 ! ! A14 A(3,4,15) 122.4077 estimate D2E/DX2 ! ! A15 A(5,4,15) 116.8618 estimate D2E/DX2 ! ! A16 A(4,5,6) 126.0756 estimate D2E/DX2 ! ! A17 A(4,5,7) 110.5049 estimate D2E/DX2 ! ! A18 A(6,5,7) 123.4195 estimate D2E/DX2 ! ! A19 A(5,7,8) 115.9959 estimate D2E/DX2 ! ! A20 A(7,8,9) 107.7178 estimate D2E/DX2 ! ! A21 A(7,8,13) 108.145 estimate D2E/DX2 ! ! A22 A(7,8,14) 108.145 estimate D2E/DX2 ! ! A23 A(9,8,13) 112.3472 estimate D2E/DX2 ! ! A24 A(9,8,14) 112.3472 estimate D2E/DX2 ! ! A25 A(13,8,14) 107.9831 estimate D2E/DX2 ! ! A26 A(8,9,10) 109.6333 estimate D2E/DX2 ! ! A27 A(8,9,11) 111.3244 estimate D2E/DX2 ! ! A28 A(8,9,12) 111.3244 estimate D2E/DX2 ! ! A29 A(10,9,11) 107.8767 estimate D2E/DX2 ! ! A30 A(10,9,12) 107.8767 estimate D2E/DX2 ! ! A31 A(11,9,12) 108.6808 estimate D2E/DX2 ! ! A32 A(2,17,18) 110.1747 estimate D2E/DX2 ! ! A33 A(2,17,19) 113.2018 estimate D2E/DX2 ! ! A34 A(2,17,20) 109.3524 estimate D2E/DX2 ! ! A35 A(18,17,19) 107.2778 estimate D2E/DX2 ! ! A36 A(18,17,20) 106.198 estimate D2E/DX2 ! ! A37 A(19,17,20) 110.3871 estimate D2E/DX2 ! ! D1 D(21,1,2,3) -177.5603 estimate D2E/DX2 ! ! D2 D(21,1,2,17) 64.4933 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -54.0382 estimate D2E/DX2 ! ! D4 D(22,1,2,17) -171.9846 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 66.078 estimate D2E/DX2 ! ! D6 D(23,1,2,17) -51.8685 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 120.2772 estimate D2E/DX2 ! ! D8 D(1,2,3,16) -59.7228 estimate D2E/DX2 ! ! D9 D(17,2,3,4) -120.2772 estimate D2E/DX2 ! ! D10 D(17,2,3,16) 59.7228 estimate D2E/DX2 ! ! D11 D(1,2,17,18) 51.8685 estimate D2E/DX2 ! ! D12 D(1,2,17,19) 171.9846 estimate D2E/DX2 ! ! D13 D(1,2,17,20) -64.4933 estimate D2E/DX2 ! ! D14 D(3,2,17,18) -66.078 estimate D2E/DX2 ! ! D15 D(3,2,17,19) 54.0382 estimate D2E/DX2 ! ! D16 D(3,2,17,20) 177.5603 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(2,3,4,15) 0.0 estimate D2E/DX2 ! ! D19 D(16,3,4,5) 0.0 estimate D2E/DX2 ! ! D20 D(16,3,4,15) 180.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,7) 180.0 estimate D2E/DX2 ! ! D23 D(15,4,5,6) -180.0 estimate D2E/DX2 ! ! D24 D(15,4,5,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,7,8) 180.0 estimate D2E/DX2 ! ! D26 D(6,5,7,8) 0.0 estimate D2E/DX2 ! ! D27 D(5,7,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(5,7,8,13) -58.3492 estimate D2E/DX2 ! ! D29 D(5,7,8,14) 58.3492 estimate D2E/DX2 ! ! D30 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D31 D(7,8,9,11) -60.7164 estimate D2E/DX2 ! ! D32 D(7,8,9,12) 60.7164 estimate D2E/DX2 ! ! D33 D(13,8,9,10) 60.9997 estimate D2E/DX2 ! ! D34 D(13,8,9,11) -179.7167 estimate D2E/DX2 ! ! D35 D(13,8,9,12) -58.2839 estimate D2E/DX2 ! ! D36 D(14,8,9,10) -60.9997 estimate D2E/DX2 ! ! D37 D(14,8,9,11) 58.2839 estimate D2E/DX2 ! ! D38 D(14,8,9,12) 179.7167 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 107 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.498800 3 6 0 1.517193 0.000000 1.993010 4 6 0 2.060973 0.950114 2.753522 5 6 0 3.478458 0.868974 3.165432 6 8 0 4.254565 -0.012565 2.876966 7 8 0 3.812047 1.935407 3.928898 8 6 0 5.179378 1.975672 4.399014 9 6 0 5.345531 3.232506 5.224847 10 1 0 6.370672 3.294408 5.596785 11 1 0 5.150735 4.124500 4.631848 12 1 0 4.677542 3.232543 6.084520 13 1 0 5.365786 1.072012 4.977984 14 1 0 5.837163 1.960546 3.530887 15 1 0 1.499939 1.809116 3.098208 16 1 0 2.139305 -0.835692 1.682533 17 6 0 -0.658369 -1.241009 2.021150 18 1 0 -0.195502 -2.164309 1.538935 19 1 0 -0.563698 -1.354070 3.076869 20 1 0 -1.707327 -1.241438 1.732490 21 1 0 -1.025550 0.043696 -0.360523 22 1 0 0.575358 0.793022 -0.419960 23 1 0 0.433843 -0.978009 -0.393115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.498800 0.000000 3 C 2.504788 1.595656 0.000000 4 C 3.568222 2.593193 1.332963 0.000000 5 C 4.782756 3.953790 2.444638 1.478350 0.000000 6 O 5.135992 4.472228 2.876586 2.398716 1.209408 7 O 5.806354 4.917609 3.572089 2.327783 1.353307 8 C 7.076762 6.256235 4.806635 3.672038 2.374791 9 C 8.143882 7.273734 5.962385 4.701604 3.648757 10 H 9.097394 8.260270 6.884517 5.670393 4.489889 11 H 8.061984 7.304626 6.097343 4.811597 3.942757 12 H 8.327672 7.304626 6.097343 4.811597 3.942757 13 H 7.397377 6.484257 4.987078 3.985584 2.624609 14 H 7.098125 6.484257 4.987078 3.985584 2.624609 15 H 3.888652 2.842679 2.120062 1.082336 2.191558 16 H 2.847090 2.304076 1.087107 2.083808 2.626444 17 C 2.461423 1.498800 2.504788 3.568222 4.782756 18 H 2.662851 2.173492 2.797095 4.033179 5.034311 19 H 3.408575 2.154428 2.708941 3.507523 4.613979 20 H 2.730871 2.123851 3.465049 4.477219 5.779233 21 H 1.087951 2.123851 3.465049 4.477219 5.779233 22 H 1.065968 2.154428 2.708941 3.507523 4.613979 23 H 1.139851 2.173492 2.797095 4.033179 5.034311 6 7 8 9 10 6 O 0.000000 7 O 2.257649 0.000000 8 C 2.669269 1.446452 0.000000 9 C 4.151293 2.390297 1.513022 0.000000 10 H 4.776127 3.342946 2.143105 1.092284 0.000000 11 H 4.582362 2.660517 2.161595 1.088690 1.763066 12 H 4.582362 2.660517 2.161595 1.088690 1.763066 13 H 2.612546 2.064010 1.089291 2.174646 2.516297 14 H 2.612546 2.064010 1.089291 2.174646 2.516297 15 H 3.309900 2.460049 3.906163 4.619221 5.672126 16 H 2.564865 3.939951 4.952281 6.275197 7.091090 17 C 5.135992 5.806354 7.076762 8.143882 9.097394 18 H 5.120882 6.211284 7.362665 8.568232 9.454014 19 H 5.005523 5.540196 6.768913 7.782639 8.720310 20 H 6.193877 6.736471 8.055238 9.052929 10.037965 21 H 6.193877 6.736471 8.055238 9.052929 10.037965 22 H 5.005523 5.540196 6.768913 7.782639 8.720310 23 H 5.120882 6.211284 7.362665 8.568232 9.454014 11 12 13 14 15 11 H 0.000000 12 H 1.769111 0.000000 13 H 3.079568 2.523093 0.000000 14 H 2.523093 3.079568 1.762322 0.000000 15 H 4.587087 4.587087 4.361382 4.361382 0.000000 16 H 6.509276 6.509276 4.990943 4.990943 3.067236 17 C 8.327672 8.061984 7.098125 7.397377 3.888652 18 H 8.814618 8.575251 7.295804 7.574652 4.592817 19 H 8.067679 7.586408 6.682731 7.222454 3.776878 20 H 9.177831 8.928786 8.118757 8.390844 4.632238 21 H 8.928786 9.177831 8.390844 8.118757 4.632238 22 H 7.586408 8.067679 7.222454 6.682731 3.776878 23 H 8.575251 8.814618 7.574652 7.295804 4.592817 16 17 18 19 20 16 H 0.000000 17 C 2.847090 0.000000 18 H 2.690198 1.139851 0.000000 19 H 3.085306 1.065968 1.776879 0.000000 20 H 3.868295 1.087951 1.781789 1.768595 0.000000 21 H 3.868295 2.730871 3.028565 3.739347 2.548940 22 H 3.085306 3.408575 3.630055 4.258552 3.739347 23 H 2.690198 2.662851 2.352914 3.630055 3.028565 21 22 23 21 H 0.000000 22 H 1.768595 0.000000 23 H 1.781789 1.776879 0.000000 Stoichiometry C7H13NO2 Framework group CS[SG(C5H3NO2),X(C2H10)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315794 3.597883 1.230711 2 7 0 -0.686715 2.827059 0.000000 3 6 0 0.145532 1.465633 0.000000 4 6 0 -0.400625 0.249695 -0.000000 5 6 0 0.449045 -0.960090 0.000000 6 8 0 1.658270 -0.981073 0.000000 7 8 0 -0.315794 -2.076541 -0.000000 8 6 0 0.398461 -3.334342 -0.000000 9 6 0 -0.627448 -4.446434 -0.000000 10 1 0 -0.120131 -5.413756 -0.000000 11 1 0 -1.260497 -4.401073 0.884555 12 1 0 -1.260497 -4.401073 -0.884555 13 1 0 1.038300 -3.361112 -0.881161 14 1 0 1.038300 -3.361112 0.881161 15 1 0 -1.471842 0.094954 -0.000000 16 1 0 1.229536 1.547706 0.000000 17 6 0 -0.315794 3.597883 -1.230711 18 1 0 0.775074 3.923960 -1.176457 19 1 0 -0.434192 3.036768 -2.129276 20 1 0 -0.904001 4.512069 -1.274470 21 1 0 -0.904001 4.512069 1.274470 22 1 0 -0.434192 3.036768 2.129276 23 1 0 0.775074 3.923960 1.176457 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8898267 0.4367507 0.4291365 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 242 symmetry adapted cartesian basis functions of A' symmetry. There are 126 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 514.7727106508 Hartrees. NAtoms= 23 NActive= 23 NUniq= 17 SFac= 1.83D+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= 348 RedAO= T EigKep= 9.89D-06 NBF= 224 124 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 224 124 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.886597601 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17025 -19.11003 -14.33603 -10.30366 -10.23044 Alpha occ. eigenvalues -- -10.22592 -10.19832 -10.19831 -10.18918 -10.17142 Alpha occ. eigenvalues -- -1.10850 -1.02196 -0.90553 -0.80321 -0.77229 Alpha occ. eigenvalues -- -0.70935 -0.67617 -0.63340 -0.59289 -0.55679 Alpha occ. eigenvalues -- -0.52304 -0.49985 -0.48437 -0.47309 -0.45020 Alpha occ. eigenvalues -- -0.44749 -0.43106 -0.41595 -0.40741 -0.40008 Alpha occ. eigenvalues -- -0.39867 -0.37993 -0.37249 -0.36842 -0.35798 Alpha occ. eigenvalues -- -0.31020 -0.28814 -0.28543 -0.24075 Alpha virt. eigenvalues -- -0.05576 0.00287 0.00793 0.02627 0.02716 Alpha virt. eigenvalues -- 0.02791 0.03668 0.03990 0.04502 0.05324 Alpha virt. eigenvalues -- 0.05596 0.06471 0.06656 0.06776 0.07753 Alpha virt. eigenvalues -- 0.07951 0.08207 0.08747 0.09893 0.10882 Alpha virt. eigenvalues -- 0.11122 0.12147 0.12780 0.13010 0.13495 Alpha virt. eigenvalues -- 0.14575 0.14864 0.15230 0.16604 0.16945 Alpha virt. eigenvalues -- 0.17282 0.18505 0.19078 0.19520 0.20172 Alpha virt. eigenvalues -- 0.20646 0.21082 0.21167 0.21727 0.22339 Alpha virt. eigenvalues -- 0.22662 0.23360 0.23755 0.24247 0.24393 Alpha virt. eigenvalues -- 0.25385 0.26050 0.26633 0.26707 0.27771 Alpha virt. eigenvalues -- 0.28653 0.29159 0.30372 0.30655 0.30684 Alpha virt. eigenvalues -- 0.31627 0.33509 0.35034 0.36625 0.37333 Alpha virt. eigenvalues -- 0.38225 0.39453 0.41334 0.41620 0.43388 Alpha virt. eigenvalues -- 0.44516 0.47082 0.47649 0.47831 0.48615 Alpha virt. eigenvalues -- 0.49073 0.50916 0.51695 0.52831 0.54496 Alpha virt. eigenvalues -- 0.54501 0.55693 0.56420 0.57556 0.58225 Alpha virt. eigenvalues -- 0.59576 0.59630 0.60790 0.61176 0.61573 Alpha virt. eigenvalues -- 0.62394 0.63998 0.64177 0.65183 0.65339 Alpha virt. eigenvalues -- 0.66354 0.68132 0.69284 0.70045 0.70170 Alpha virt. eigenvalues -- 0.70186 0.71241 0.71489 0.72657 0.74693 Alpha virt. eigenvalues -- 0.75955 0.78647 0.79026 0.79418 0.81038 Alpha virt. eigenvalues -- 0.82558 0.83609 0.85376 0.88656 0.89221 Alpha virt. eigenvalues -- 0.90625 0.91733 0.91919 0.93780 0.95866 Alpha virt. eigenvalues -- 0.96177 0.98349 1.00163 1.01161 1.01342 Alpha virt. eigenvalues -- 1.06303 1.07439 1.07898 1.11204 1.11447 Alpha virt. eigenvalues -- 1.12363 1.14130 1.14382 1.16434 1.17138 Alpha virt. eigenvalues -- 1.17724 1.17746 1.19229 1.21387 1.21855 Alpha virt. eigenvalues -- 1.23276 1.24881 1.27323 1.28211 1.30140 Alpha virt. eigenvalues -- 1.31230 1.32979 1.38650 1.40102 1.45198 Alpha virt. eigenvalues -- 1.45774 1.46617 1.46703 1.47747 1.51049 Alpha virt. eigenvalues -- 1.52652 1.52953 1.55394 1.58719 1.58796 Alpha virt. eigenvalues -- 1.63307 1.65558 1.70963 1.72089 1.72123 Alpha virt. eigenvalues -- 1.74446 1.74995 1.77381 1.79514 1.80730 Alpha virt. eigenvalues -- 1.80999 1.82635 1.85274 1.86841 1.87658 Alpha virt. eigenvalues -- 1.90107 1.92526 1.93182 1.96472 1.97494 Alpha virt. eigenvalues -- 2.00993 2.07048 2.11708 2.13416 2.13508 Alpha virt. eigenvalues -- 2.17146 2.17608 2.18516 2.20300 2.22653 Alpha virt. eigenvalues -- 2.23684 2.26473 2.29047 2.30656 2.31199 Alpha virt. eigenvalues -- 2.31652 2.33053 2.34384 2.36793 2.37320 Alpha virt. eigenvalues -- 2.38703 2.38935 2.43046 2.45139 2.46666 Alpha virt. eigenvalues -- 2.49843 2.50291 2.54827 2.62078 2.65624 Alpha virt. eigenvalues -- 2.66111 2.66368 2.68621 2.69724 2.70746 Alpha virt. eigenvalues -- 2.73403 2.73817 2.76307 2.77794 2.80236 Alpha virt. eigenvalues -- 2.81853 2.84638 2.85821 2.89202 2.92870 Alpha virt. eigenvalues -- 2.95392 2.97068 3.13306 3.15772 3.17054 Alpha virt. eigenvalues -- 3.17603 3.17828 3.17958 3.23427 3.24241 Alpha virt. eigenvalues -- 3.26106 3.26916 3.30379 3.33033 3.33401 Alpha virt. eigenvalues -- 3.34580 3.34645 3.36874 3.37074 3.39542 Alpha virt. eigenvalues -- 3.40929 3.41090 3.42075 3.42477 3.45528 Alpha virt. eigenvalues -- 3.46144 3.47436 3.50506 3.54628 3.56002 Alpha virt. eigenvalues -- 3.58654 3.59748 3.61593 3.62465 3.67159 Alpha virt. eigenvalues -- 3.67874 3.72549 3.75685 3.77976 3.78541 Alpha virt. eigenvalues -- 3.85422 3.89013 4.00641 4.07404 4.10359 Alpha virt. eigenvalues -- 4.12714 4.13656 4.20879 4.22957 4.23255 Alpha virt. eigenvalues -- 4.25117 4.26591 4.27352 4.40085 4.50324 Alpha virt. eigenvalues -- 4.60974 4.84695 4.90803 5.00526 5.06921 Alpha virt. eigenvalues -- 5.17478 5.24936 5.27575 5.30480 5.32165 Alpha virt. eigenvalues -- 5.42754 5.51723 5.82576 6.11349 6.77578 Alpha virt. eigenvalues -- 6.89783 6.94456 7.00472 7.04988 7.11999 Alpha virt. eigenvalues -- 7.22948 7.27298 7.45400 7.51172 23.78028 Alpha virt. eigenvalues -- 23.92245 23.94735 24.01087 24.01242 24.08421 Alpha virt. eigenvalues -- 24.20360 35.51380 50.00441 50.03617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.019582 0.288201 -0.233829 0.016241 0.003027 0.001254 2 N 0.288201 6.599390 0.257088 -0.037686 0.017629 0.002236 3 C -0.233829 0.257088 6.354270 -0.110359 0.117595 -0.050324 4 C 0.016241 -0.037686 -0.110359 5.840296 -0.122905 0.089025 5 C 0.003027 0.017629 0.117595 -0.122905 5.138354 0.319050 6 O 0.001254 0.002236 -0.050324 0.089025 0.319050 8.206942 7 O -0.000218 -0.001300 0.040949 -0.120623 0.182955 -0.067840 8 C 0.000329 0.002033 -0.046368 -0.043262 -0.165662 -0.051884 9 C -0.000126 -0.000414 0.013179 -0.028081 0.077896 0.012195 10 H -0.000001 -0.000000 0.000080 0.000754 0.005677 0.000427 11 H 0.000002 -0.000002 -0.000646 0.000316 -0.005508 -0.000171 12 H -0.000003 -0.000002 -0.000646 0.000316 -0.005508 -0.000171 13 H 0.000012 -0.000024 -0.002714 0.004353 -0.014647 0.000030 14 H -0.000050 -0.000024 -0.002714 0.004353 -0.014647 0.000030 15 H 0.002080 0.001665 -0.078336 0.446178 -0.046782 0.002229 16 H 0.013038 -0.050357 0.318189 0.016792 -0.019568 0.008598 17 C -0.095249 0.288201 -0.233829 0.016241 0.003027 0.001254 18 H -0.001351 -0.042346 -0.068224 0.031162 -0.008552 0.000052 19 H 0.007229 -0.035142 0.015506 -0.004631 -0.001119 0.000101 20 H -0.000980 -0.043665 0.029779 -0.008451 0.001269 0.000004 21 H 0.397107 -0.043665 0.029779 -0.008451 0.001269 0.000004 22 H 0.405677 -0.035142 0.015506 -0.004631 -0.001119 0.000101 23 H 0.424610 -0.042346 -0.068224 0.031162 -0.008552 0.000052 7 8 9 10 11 12 1 C -0.000218 0.000329 -0.000126 -0.000001 0.000002 -0.000003 2 N -0.001300 0.002033 -0.000414 -0.000000 -0.000002 -0.000002 3 C 0.040949 -0.046368 0.013179 0.000080 -0.000646 -0.000646 4 C -0.120623 -0.043262 -0.028081 0.000754 0.000316 0.000316 5 C 0.182955 -0.165662 0.077896 0.005677 -0.005508 -0.005508 6 O -0.067840 -0.051884 0.012195 0.000427 -0.000171 -0.000171 7 O 8.367418 0.116966 -0.035841 0.011097 -0.001529 -0.001529 8 C 0.116966 5.227124 0.026068 -0.056865 -0.028558 -0.028558 9 C -0.035841 0.026068 5.253675 0.416753 0.414363 0.414363 10 H 0.011097 -0.056865 0.416753 0.556072 -0.027526 -0.027526 11 H -0.001529 -0.028558 0.414363 -0.027526 0.556945 -0.031500 12 H -0.001529 -0.028558 0.414363 -0.027526 -0.031500 0.556945 13 H -0.037395 0.438292 -0.035304 -0.003268 0.006791 -0.007308 14 H -0.037395 0.438292 -0.035304 -0.003268 -0.007308 0.006791 15 H 0.008293 0.006765 -0.002725 -0.000002 0.000004 0.000004 16 H -0.000465 -0.000667 -0.000402 -0.000000 0.000000 0.000000 17 C -0.000218 0.000329 -0.000126 -0.000001 -0.000003 0.000002 18 H -0.000012 -0.000115 -0.000009 -0.000000 -0.000000 -0.000000 19 H 0.000026 0.000025 0.000002 -0.000000 -0.000000 -0.000000 20 H 0.000002 0.000006 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000002 0.000006 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000026 0.000025 0.000002 -0.000000 -0.000000 -0.000000 23 H -0.000012 -0.000115 -0.000009 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000012 -0.000050 0.002080 0.013038 -0.095249 -0.001351 2 N -0.000024 -0.000024 0.001665 -0.050357 0.288201 -0.042346 3 C -0.002714 -0.002714 -0.078336 0.318189 -0.233829 -0.068224 4 C 0.004353 0.004353 0.446178 0.016792 0.016241 0.031162 5 C -0.014647 -0.014647 -0.046782 -0.019568 0.003027 -0.008552 6 O 0.000030 0.000030 0.002229 0.008598 0.001254 0.000052 7 O -0.037395 -0.037395 0.008293 -0.000465 -0.000218 -0.000012 8 C 0.438292 0.438292 0.006765 -0.000667 0.000329 -0.000115 9 C -0.035304 -0.035304 -0.002725 -0.000402 -0.000126 -0.000009 10 H -0.003268 -0.003268 -0.000002 -0.000000 -0.000001 -0.000000 11 H 0.006791 -0.007308 0.000004 0.000000 -0.000003 -0.000000 12 H -0.007308 0.006791 0.000004 0.000000 0.000002 -0.000000 13 H 0.565338 -0.042475 0.000030 0.000009 -0.000050 -0.000000 14 H -0.042475 0.565338 0.000030 0.000009 0.000012 -0.000000 15 H 0.000030 0.000030 0.539557 0.007459 0.002080 0.000097 16 H 0.000009 0.000009 0.007459 0.541317 0.013038 0.009140 17 C -0.000050 0.000012 0.002080 0.013038 5.019582 0.424610 18 H -0.000000 -0.000000 0.000097 0.009140 0.424610 0.608791 19 H -0.000000 -0.000000 0.000091 -0.000787 0.405677 -0.037025 20 H 0.000000 -0.000000 -0.000052 -0.000870 0.397107 -0.041554 21 H -0.000000 0.000000 -0.000052 -0.000870 -0.000980 -0.002874 22 H -0.000000 -0.000000 0.000091 -0.000787 0.007229 -0.000246 23 H -0.000000 -0.000000 0.000097 0.009140 -0.001351 0.018976 19 20 21 22 23 1 C 0.007229 -0.000980 0.397107 0.405677 0.424610 2 N -0.035142 -0.043665 -0.043665 -0.035142 -0.042346 3 C 0.015506 0.029779 0.029779 0.015506 -0.068224 4 C -0.004631 -0.008451 -0.008451 -0.004631 0.031162 5 C -0.001119 0.001269 0.001269 -0.001119 -0.008552 6 O 0.000101 0.000004 0.000004 0.000101 0.000052 7 O 0.000026 0.000002 0.000002 0.000026 -0.000012 8 C 0.000025 0.000006 0.000006 0.000025 -0.000115 9 C 0.000002 -0.000000 -0.000000 0.000002 -0.000009 10 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000091 -0.000052 -0.000052 0.000091 0.000097 16 H -0.000787 -0.000870 -0.000870 -0.000787 0.009140 17 C 0.405677 0.397107 -0.000980 0.007229 -0.001351 18 H -0.037025 -0.041554 -0.002874 -0.000246 0.018976 19 H 0.544944 -0.021417 0.000073 -0.000338 -0.000246 20 H -0.021417 0.567696 0.003824 0.000073 -0.002874 21 H 0.000073 0.003824 0.567696 -0.021417 -0.041554 22 H -0.000338 0.000073 -0.021417 0.544944 -0.037025 23 H -0.000246 -0.002874 -0.041554 -0.037025 0.608791 Mulliken charges: 1 1 C -0.246582 2 N -0.124328 3 C -0.295705 4 C -0.008107 5 C 0.546821 6 O -0.473193 7 O -0.423357 8 C 0.165793 9 C -0.490152 10 H 0.127595 11 H 0.124330 12 H 0.124330 13 H 0.128328 14 H 0.128328 15 H 0.111203 16 H 0.138042 17 C -0.246582 18 H 0.109482 19 H 0.127033 20 H 0.120103 21 H 0.120103 22 H 0.127033 23 H 0.109482 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110036 2 N -0.124328 3 C -0.157663 4 C 0.103096 5 C 0.546821 6 O -0.473193 7 O -0.423357 8 C 0.422449 9 C -0.113896 17 C 0.110036 Electronic spatial extent (au): = 2709.9680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8675 Y= 0.0266 Z= 0.0000 Tot= 0.8679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1590 YY= -47.2253 ZZ= -60.0631 XY= 1.8519 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3432 YY= 11.5905 ZZ= -1.2473 XY= 1.8519 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3780 YYY= -23.8526 ZZZ= 0.0000 XYY= 4.2715 XXY= -3.5348 XXZ= 0.0000 XZZ= -0.3220 YZZ= -0.2518 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.2320 YYYY= -2889.9136 ZZZZ= -232.4891 XXXY= 79.9922 XXXZ= -0.0000 YYYX= 8.5943 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -588.3674 XXZZ= -85.4001 YYZZ= -547.7808 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.2950 N-N= 5.147727106508D+02 E-N=-2.149082970467D+03 KE= 4.775822275851D+02 Symmetry A' KE= 4.208742853152D+02 Symmetry A" KE= 5.670794226989D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002423243 -0.041877653 0.015332266 2 7 0.053189073 -0.002651363 0.015697825 3 6 -0.049281616 0.002429790 -0.014561060 4 6 -0.012199276 -0.001414763 -0.004842469 5 6 0.002614467 -0.000318325 0.000656180 6 8 0.000069889 -0.000244278 -0.000127224 7 8 -0.002233476 -0.000788539 -0.001211703 8 6 -0.001801312 0.000749251 -0.000126710 9 6 0.002554502 -0.001090173 0.000162724 10 1 0.000391493 -0.000413286 -0.000126237 11 1 -0.000948325 0.001140253 -0.001161398 12 1 -0.001630334 -0.000145319 0.000932327 13 1 0.001102118 -0.000750232 0.000868812 14 1 0.001528405 0.000053310 -0.000439864 15 1 -0.001648867 -0.000446338 -0.000811158 16 1 -0.002983070 -0.003351996 -0.003029868 17 6 0.020106369 -0.008545397 -0.038953798 18 1 -0.008016454 0.014209482 0.009353520 19 1 0.001558453 0.005230310 0.015513146 20 1 -0.002421540 0.003261101 0.000990207 21 1 -0.002519651 0.003076163 0.001291402 22 1 0.006739143 0.014995783 -0.000391241 23 1 -0.006593232 0.016892219 0.004984321 ------------------------------------------------------------------- Cartesian Forces: Max 0.053189073 RMS 0.012767391 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068673521 RMS 0.008809918 Search for a saddle point. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00385 0.00385 0.00594 0.01052 Eigenvalues --- 0.01077 0.01454 0.01621 0.02067 0.02309 Eigenvalues --- 0.02976 0.03282 0.05363 0.05601 0.05610 Eigenvalues --- 0.05832 0.06734 0.06734 0.07306 0.07306 Eigenvalues --- 0.11338 0.13606 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.17163 Eigenvalues --- 0.21935 0.22000 0.22000 0.24107 0.25000 Eigenvalues --- 0.25000 0.25000 0.29633 0.29633 0.31049 Eigenvalues --- 0.32503 0.32503 0.34550 0.34759 0.34895 Eigenvalues --- 0.34895 0.34964 0.34964 0.35050 0.35050 Eigenvalues --- 0.35149 0.35714 0.37744 0.37744 0.38714 Eigenvalues --- 0.54324 0.58811 1.00235 Eigenvectors required to have negative eigenvalues: D7 D9 D8 D10 D15 1 -0.50000 -0.50000 -0.50000 -0.50000 -0.00000 D16 D12 D14 D13 D11 1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 RFO step: Lambda0=2.300010000D-03 Lambda=-2.73793112D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.12713308 RMS(Int)= 0.00584361 Iteration 2 RMS(Cart)= 0.01239489 RMS(Int)= 0.00032825 Iteration 3 RMS(Cart)= 0.00002630 RMS(Int)= 0.00032781 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032781 ClnCor: largest displacement from symmetrization is 7.21D-01 for atom 22. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83232 -0.02122 0.00000 -0.05684 -0.05684 2.77548 R2 2.05593 0.00207 0.00000 0.00517 0.00517 2.06110 R3 2.01439 0.01495 0.00000 0.03486 0.03486 2.04925 R4 2.15401 -0.01872 0.00000 -0.05460 -0.05460 2.09940 R5 3.01535 -0.06867 0.00000 -0.24153 -0.24153 2.77383 R6 2.83232 -0.02122 0.00000 -0.05684 -0.05684 2.77548 R7 2.51894 -0.01114 0.00000 -0.01709 -0.01709 2.50184 R8 2.05433 0.00174 0.00000 0.00432 0.00432 2.05866 R9 2.79368 0.00152 0.00000 0.00382 0.00382 2.79750 R10 2.04532 0.00024 0.00000 0.00059 0.00059 2.04591 R11 2.28545 0.00025 0.00000 0.00023 0.00023 2.28568 R12 2.55738 -0.00186 0.00000 -0.00307 -0.00307 2.55431 R13 2.73340 0.00115 0.00000 0.00263 0.00263 2.73602 R14 2.85920 -0.00049 0.00000 -0.00136 -0.00136 2.85784 R15 2.05846 0.00127 0.00000 0.00319 0.00319 2.06165 R16 2.05846 0.00127 0.00000 0.00319 0.00319 2.06165 R17 2.06412 0.00030 0.00000 0.00076 0.00076 2.06488 R18 2.05733 0.00174 0.00000 0.00435 0.00435 2.06168 R19 2.05733 0.00174 0.00000 0.00435 0.00435 2.06168 R20 2.15401 -0.01872 0.00000 -0.05460 -0.05460 2.09940 R21 2.01439 0.01495 0.00000 0.03486 0.03486 2.04925 R22 2.05593 0.00207 0.00000 0.00517 0.00517 2.06110 A1 1.90856 -0.00228 0.00000 -0.01456 -0.01540 1.89316 A2 1.97574 -0.00941 0.00000 -0.05334 -0.05380 1.92195 A3 1.92291 0.00583 0.00000 0.03813 0.03829 1.96120 A4 1.92662 0.00204 0.00000 -0.00555 -0.00700 1.91961 A5 1.85350 0.00177 0.00000 0.02143 0.02125 1.87475 A6 1.87235 0.00291 0.00000 0.01974 0.02021 1.89256 A7 1.88570 -0.00020 0.00000 -0.00525 -0.00531 1.88038 A8 1.92678 -0.00077 0.00000 -0.00745 -0.00750 1.91928 A9 1.88570 -0.00020 0.00000 -0.00525 -0.00531 1.88038 A10 2.17074 -0.01088 0.00000 -0.04152 -0.04152 2.12922 A11 2.04392 0.00017 0.00000 -0.00578 -0.00578 2.03814 A12 2.06852 0.01071 0.00000 0.04731 0.04731 2.11583 A13 2.10714 -0.00162 0.00000 -0.00617 -0.00617 2.10098 A14 2.13642 -0.00111 0.00000 -0.00658 -0.00658 2.12984 A15 2.03962 0.00273 0.00000 0.01275 0.01275 2.05237 A16 2.20043 0.00032 0.00000 0.00107 0.00107 2.20151 A17 1.92867 -0.00092 0.00000 -0.00315 -0.00315 1.92553 A18 2.15408 0.00061 0.00000 0.00207 0.00207 2.15615 A19 2.02451 -0.00006 0.00000 -0.00021 -0.00021 2.02431 A20 1.88003 -0.00051 0.00000 -0.00111 -0.00111 1.87893 A21 1.88749 0.00074 0.00000 0.00537 0.00536 1.89285 A22 1.88749 0.00074 0.00000 0.00537 0.00536 1.89285 A23 1.96083 -0.00039 0.00000 -0.00340 -0.00341 1.95742 A24 1.96083 -0.00039 0.00000 -0.00340 -0.00341 1.95742 A25 1.88466 -0.00009 0.00000 -0.00207 -0.00210 1.88256 A26 1.91346 -0.00036 0.00000 -0.00083 -0.00083 1.91263 A27 1.94298 -0.00051 0.00000 -0.00308 -0.00309 1.93989 A28 1.94298 -0.00051 0.00000 -0.00308 -0.00309 1.93989 A29 1.88280 0.00064 0.00000 0.00418 0.00418 1.88699 A30 1.88280 0.00064 0.00000 0.00418 0.00418 1.88699 A31 1.89684 0.00018 0.00000 -0.00091 -0.00092 1.89592 A32 1.92291 0.00583 0.00000 0.03813 0.03829 1.96120 A33 1.97574 -0.00941 0.00000 -0.05334 -0.05380 1.92195 A34 1.90856 -0.00228 0.00000 -0.01456 -0.01540 1.89316 A35 1.87235 0.00291 0.00000 0.01974 0.02021 1.89256 A36 1.85350 0.00177 0.00000 0.02143 0.02125 1.87475 A37 1.92662 0.00204 0.00000 -0.00555 -0.00700 1.91961 D1 -3.09901 0.00253 0.00000 0.01417 0.01366 -3.08535 D2 1.12562 0.00333 0.00000 0.02784 0.02731 1.15293 D3 -0.94314 -0.00316 0.00000 -0.04151 -0.04072 -0.98387 D4 -3.00170 -0.00235 0.00000 -0.02784 -0.02707 -3.02877 D5 1.15328 -0.00164 0.00000 -0.02515 -0.02540 1.12788 D6 -0.90528 -0.00083 0.00000 -0.01147 -0.01174 -0.91702 D7 2.09923 0.00057 0.00000 0.16370 0.16370 2.26293 D8 -1.04236 0.00057 0.00000 0.16370 0.16370 -0.87866 D9 -2.09923 -0.00057 0.00000 0.14897 0.14898 -1.95025 D10 1.04236 -0.00057 0.00000 0.14897 0.14898 1.19134 D11 0.90528 0.00083 0.00000 0.01147 0.01174 0.91702 D12 3.00170 0.00235 0.00000 0.02784 0.02707 3.02877 D13 -1.12562 -0.00333 0.00000 -0.02784 -0.02731 -1.15293 D14 -1.15328 0.00164 0.00000 0.02515 0.02540 -1.12788 D15 0.94314 0.00316 0.00000 0.04151 0.04072 0.98387 D16 3.09901 -0.00253 0.00000 -0.01417 -0.01366 3.08535 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.01839 -0.00034 0.00000 -0.00163 -0.00164 -1.02003 D29 1.01839 0.00034 0.00000 0.00163 0.00164 1.02003 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -1.05970 0.00024 0.00000 0.00273 0.00272 -1.05698 D32 1.05970 -0.00024 0.00000 -0.00273 -0.00272 1.05698 D33 1.06465 -0.00035 0.00000 -0.00388 -0.00388 1.06077 D34 -3.13665 -0.00011 0.00000 -0.00116 -0.00115 -3.13780 D35 -1.01725 -0.00059 0.00000 -0.00661 -0.00660 -1.02384 D36 -1.06465 0.00035 0.00000 0.00388 0.00388 -1.06077 D37 1.01725 0.00059 0.00000 0.00661 0.00660 1.02384 D38 3.13665 0.00011 0.00000 0.00116 0.00115 3.13780 Item Value Threshold Converged? Maximum Force 0.068674 0.000450 NO RMS Force 0.008810 0.000300 NO Maximum Displacement 0.505881 0.001800 NO RMS Displacement 0.132704 0.001200 NO Predicted change in Energy=-1.487216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060215 -0.087410 0.017180 2 7 0 0.105205 0.036277 1.479993 3 6 0 1.515083 0.011926 1.887698 4 6 0 2.027972 0.927954 2.694293 5 6 0 3.455304 0.868870 3.082540 6 8 0 4.256451 0.034124 2.729940 7 8 0 3.760799 1.896356 3.905941 8 6 0 5.133382 1.956707 4.362690 9 6 0 5.264654 3.165173 5.262378 10 1 0 6.292199 3.241084 5.626182 11 1 0 5.026445 4.084010 4.724551 12 1 0 4.603719 3.086000 6.126762 13 1 0 5.364480 1.027511 4.885592 14 1 0 5.785164 2.020703 3.490152 15 1 0 1.433073 1.739959 3.092886 16 1 0 2.125845 -0.799764 1.494113 17 6 0 -0.560279 -1.116137 2.101456 18 1 0 -0.166082 -2.084781 1.726540 19 1 0 -0.430100 -1.086369 3.177618 20 1 0 -1.621622 -1.077544 1.853132 21 1 0 -0.979410 -0.012812 -0.304093 22 1 0 0.647468 0.700149 -0.441996 23 1 0 0.448075 -1.066560 -0.336449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468722 0.000000 3 C 2.371781 1.467846 0.000000 4 C 3.474186 2.442672 1.323918 0.000000 5 C 4.673064 3.805855 2.434432 1.480373 0.000000 6 O 4.998223 4.335345 2.867920 2.401316 1.209531 7 O 5.722946 4.765342 3.559160 2.325636 1.351681 8 C 6.985620 6.105781 4.795816 3.672254 2.374472 9 C 8.073263 7.121540 5.949010 4.698544 3.646704 10 H 9.020942 8.108055 6.872013 5.668348 4.488372 11 H 8.013958 7.150517 6.079414 4.803486 3.937234 12 H 8.248694 7.150517 6.079414 4.803486 3.937234 13 H 7.285582 6.343550 4.983637 3.992992 2.630801 14 H 7.020022 6.343550 4.983637 3.992992 2.630801 15 H 3.831968 2.695772 2.108388 1.082651 2.201890 16 H 2.637349 2.186813 1.089395 2.105949 2.659868 17 C 2.405722 1.468722 2.371781 3.350941 4.585596 18 H 2.638677 2.152503 2.692298 3.850583 4.865925 19 H 3.350626 2.104475 2.579512 3.214532 4.350674 20 H 2.679489 2.088483 3.320701 4.248424 5.574509 21 H 1.090689 2.088483 3.320701 4.349679 5.649189 22 H 1.084415 2.104475 2.579512 3.434239 4.509408 23 H 1.110956 2.152503 2.692298 3.957216 4.947606 6 7 8 9 10 6 O 0.000000 7 O 2.257555 0.000000 8 C 2.670432 1.447842 0.000000 9 C 4.151287 2.389853 1.512303 0.000000 10 H 4.776723 3.342979 2.142170 1.092687 0.000000 11 H 4.579623 2.656655 2.160508 1.090992 1.767936 12 H 4.579623 2.656655 2.160508 1.090992 1.767936 13 H 2.619424 2.070362 1.090981 2.172908 2.511780 14 H 2.619424 2.070362 1.090981 2.172908 2.511780 15 H 3.318594 2.470593 3.918120 4.628060 5.681731 16 H 2.600407 3.969767 4.987198 6.306557 7.124671 17 C 4.991891 5.568033 6.853709 7.889923 8.852430 18 H 5.005534 6.001636 7.167094 8.340087 9.234795 19 H 4.839388 5.195261 6.451127 7.406218 8.361317 20 H 6.046184 6.482944 7.818864 8.777494 9.773178 21 H 6.051595 6.621094 7.938771 8.948381 9.931379 22 H 4.850724 5.479808 6.692336 7.741746 8.668455 23 H 5.011783 6.144174 7.292061 8.511983 9.394814 11 12 13 14 15 11 H 0.000000 12 H 1.772264 0.000000 13 H 3.079348 2.521237 0.000000 14 H 2.521237 3.079348 1.763706 0.000000 15 H 4.590123 4.590123 4.379193 4.379193 0.000000 16 H 6.534559 6.534559 5.032874 5.032874 3.079967 17 C 8.070542 7.779969 6.888353 7.213383 3.621280 18 H 8.602580 8.297586 7.088941 7.441952 4.364955 19 H 7.674615 7.172549 6.400221 6.955651 3.386255 20 H 8.892889 8.622870 7.901436 8.193866 4.336643 21 H 8.839768 9.062553 8.261963 8.018163 4.520148 22 H 7.570942 8.030740 7.123241 6.603148 3.767462 23 H 8.550062 8.734199 7.471672 7.256623 4.539505 16 17 18 19 20 16 H 0.000000 17 C 2.772043 0.000000 18 H 2.637844 1.110956 0.000000 19 H 3.073953 1.084415 1.781055 0.000000 20 H 3.774860 1.090689 1.774583 1.781590 0.000000 21 H 3.673615 2.679489 3.012977 3.684640 2.489921 22 H 2.860744 3.350626 3.622188 4.177847 3.684640 23 H 2.497409 2.638677 2.381153 3.622188 3.012977 21 22 23 21 H 0.000000 22 H 1.781590 0.000000 23 H 1.774583 1.781055 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C5H3N1O2),X(C2H10)] New FWG=C01 [X(C7H13N1O2)] 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 -3.588485 0.380021 1.073118 2 7 0 -2.755286 -0.489580 0.232453 3 6 0 -1.497030 0.217926 -0.033627 4 6 0 -0.317609 -0.351844 0.158949 5 6 0 0.929358 0.395213 -0.121196 6 8 0 1.003793 1.531405 -0.529232 7 8 0 2.007864 -0.375108 0.144271 8 6 0 3.298428 0.238507 -0.088470 9 6 0 4.360318 -0.778407 0.265560 10 1 0 5.350440 -0.346524 0.100940 11 1 0 4.288886 -1.073520 1.313448 12 1 0 4.272374 -1.671545 -0.354788 13 1 0 3.352570 0.542528 -1.134834 14 1 0 3.369002 1.137666 0.525347 15 1 0 -0.222941 -1.367384 0.522061 16 1 0 -1.577080 1.240900 -0.399547 17 6 0 -3.417764 -0.724735 -1.057109 18 1 0 -3.716444 0.221029 -1.557654 19 1 0 -2.757306 -1.270717 -1.721681 20 1 0 -4.326574 -1.300798 -0.878736 21 1 0 -4.503271 -0.157377 1.326049 22 1 0 -3.053786 0.647832 1.977734 23 1 0 -3.885422 1.314501 0.550818 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9484360 0.4571658 0.4459405 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.3992923548 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.36D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.706539 0.145981 -0.135334 -0.679101 Ang= 90.09 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) = -479.903044026 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0042 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 -0.004054361 -0.007774173 0.001391850 2 7 0.028601159 -0.007050837 0.004297800 3 6 -0.024790149 0.003135860 -0.006784753 4 6 0.005102296 0.001698978 0.003271012 5 6 -0.001046334 0.000318766 0.000898179 6 8 0.000352174 -0.000086985 -0.000166850 7 8 0.001118165 0.000096318 0.000294906 8 6 -0.001135978 0.000195329 -0.000283848 9 6 0.001141647 0.000044059 0.000364866 10 1 -0.000048647 -0.000086723 -0.000073669 11 1 -0.000388038 0.000158166 -0.000104559 12 1 -0.000426847 0.000072699 0.000029533 13 1 0.000268945 -0.000163397 0.000027536 14 1 0.000298749 -0.000099243 -0.000025530 15 1 -0.000784527 -0.000629235 -0.001289928 16 1 0.001959356 -0.000414745 -0.000219638 17 6 -0.001661304 -0.003913223 -0.007166476 18 1 -0.000690799 0.003961182 0.002192034 19 1 -0.001537017 0.001109147 0.003076592 20 1 -0.001504594 -0.000115585 0.001911990 21 1 -0.000178736 0.001832999 -0.001770201 22 1 -0.000166652 0.003524118 -0.001496660 23 1 -0.000428512 0.004186526 0.001625813 ------------------------------------------------------------------- Cartesian Forces: Max 0.028601159 RMS 0.005163564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018851800 RMS 0.002359941 Search for a saddle point. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00437 0.00384 0.00385 0.00594 0.01052 Eigenvalues --- 0.01077 0.01454 0.01621 0.02067 0.02309 Eigenvalues --- 0.02977 0.03660 0.05363 0.05600 0.05611 Eigenvalues --- 0.05832 0.06726 0.06802 0.07258 0.07303 Eigenvalues --- 0.11340 0.13606 0.15891 0.15964 0.15987 Eigenvalues --- 0.15991 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16107 0.16421 0.17128 Eigenvalues --- 0.21720 0.21935 0.22027 0.22701 0.25000 Eigenvalues --- 0.25000 0.25015 0.29492 0.29633 0.31049 Eigenvalues --- 0.32501 0.32949 0.34550 0.34759 0.34895 Eigenvalues --- 0.34895 0.34964 0.34964 0.35044 0.35051 Eigenvalues --- 0.35145 0.35714 0.37679 0.37745 0.38715 Eigenvalues --- 0.54325 0.58868 1.00234 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D8 D11 1 0.53478 0.51840 0.41086 0.39447 0.13236 D6 D12 D4 D13 D2 1 -0.12894 0.12560 -0.12167 0.11658 -0.11100 RFO step: Lambda0=3.010573267D-03 Lambda=-3.58260960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13399978 RMS(Int)= 0.02960475 Iteration 2 RMS(Cart)= 0.09839200 RMS(Int)= 0.00245172 Iteration 3 RMS(Cart)= 0.00403424 RMS(Int)= 0.00005698 Iteration 4 RMS(Cart)= 0.00000372 RMS(Int)= 0.00005692 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77548 0.00025 0.00000 -0.00843 -0.00843 2.76705 R2 2.06110 0.00082 0.00000 0.00079 0.00079 2.06189 R3 2.04925 0.00310 0.00000 0.00493 0.00493 2.05418 R4 2.09940 -0.00436 0.00000 -0.00888 -0.00888 2.09052 R5 2.77383 -0.01885 0.00000 -0.04475 -0.04475 2.72908 R6 2.77548 0.00163 0.00000 -0.00834 -0.00834 2.76715 R7 2.50184 0.00457 0.00000 -0.00160 -0.00160 2.50024 R8 2.05866 0.00149 0.00000 0.00071 0.00071 2.05937 R9 2.79750 0.00036 0.00000 0.00057 0.00057 2.79807 R10 2.04591 -0.00052 0.00000 0.00005 0.00005 2.04596 R11 2.28568 0.00034 0.00000 0.00003 0.00003 2.28571 R12 2.55431 0.00049 0.00000 -0.00032 -0.00032 2.55399 R13 2.73602 -0.00029 0.00000 0.00033 0.00033 2.73636 R14 2.85784 0.00030 0.00000 -0.00019 -0.00019 2.85765 R15 2.06165 0.00021 0.00000 0.00047 0.00047 2.06212 R16 2.06165 0.00019 0.00000 0.00047 0.00047 2.06212 R17 2.06488 -0.00008 0.00000 0.00010 0.00010 2.06498 R18 2.06168 0.00027 0.00000 0.00064 0.00064 2.06231 R19 2.06168 0.00028 0.00000 0.00064 0.00064 2.06231 R20 2.09940 -0.00444 0.00000 -0.00889 -0.00889 2.09051 R21 2.04925 0.00290 0.00000 0.00492 0.00492 2.05417 R22 2.06110 0.00102 0.00000 0.00080 0.00080 2.06190 A1 1.89316 0.00206 0.00000 -0.00597 -0.00609 1.88708 A2 1.92195 -0.00059 0.00000 -0.01602 -0.01609 1.90586 A3 1.96120 -0.00021 0.00000 0.01354 0.01355 1.97474 A4 1.91961 -0.00226 0.00000 -0.00982 -0.01002 1.90960 A5 1.87475 0.00050 0.00000 0.01046 0.01043 1.88518 A6 1.89256 0.00044 0.00000 0.00798 0.00802 1.90059 A7 1.88038 0.00213 0.00000 -0.01110 -0.01129 1.86909 A8 1.91928 -0.00090 0.00000 -0.01052 -0.01070 1.90858 A9 1.88038 0.00241 0.00000 -0.01110 -0.01129 1.86909 A10 2.12922 0.00151 0.00000 -0.00792 -0.00792 2.12130 A11 2.03814 0.00058 0.00000 -0.00251 -0.00251 2.03563 A12 2.11583 -0.00209 0.00000 0.01042 0.01042 2.12625 A13 2.10098 0.00180 0.00000 -0.00109 -0.00109 2.09989 A14 2.12984 -0.00241 0.00000 -0.00182 -0.00182 2.12802 A15 2.05237 0.00061 0.00000 0.00291 0.00291 2.05528 A16 2.20151 -0.00034 0.00000 0.00017 0.00017 2.20167 A17 1.92553 0.00095 0.00000 -0.00050 -0.00050 1.92503 A18 2.15615 -0.00061 0.00000 0.00033 0.00033 2.15648 A19 2.02431 0.00029 0.00000 -0.00002 -0.00002 2.02429 A20 1.87893 0.00010 0.00000 0.00032 0.00032 1.87924 A21 1.89285 0.00005 0.00000 0.00222 0.00222 1.89507 A22 1.89285 0.00007 0.00000 0.00221 0.00221 1.89506 A23 1.95742 -0.00004 0.00000 -0.00137 -0.00137 1.95605 A24 1.95742 -0.00006 0.00000 -0.00137 -0.00137 1.95605 A25 1.88256 -0.00011 0.00000 -0.00172 -0.00172 1.88084 A26 1.91263 -0.00002 0.00000 0.00032 0.00032 1.91295 A27 1.93989 -0.00011 0.00000 -0.00102 -0.00102 1.93887 A28 1.93989 -0.00010 0.00000 -0.00102 -0.00102 1.93887 A29 1.88699 0.00018 0.00000 0.00152 0.00152 1.88851 A30 1.88699 0.00017 0.00000 0.00152 0.00152 1.88851 A31 1.89592 -0.00010 0.00000 -0.00118 -0.00119 1.89473 A32 1.96120 -0.00002 0.00000 0.01356 0.01357 1.97476 A33 1.92195 -0.00057 0.00000 -0.01604 -0.01611 1.90584 A34 1.89316 0.00188 0.00000 -0.00597 -0.00609 1.88708 A35 1.89256 0.00034 0.00000 0.00798 0.00802 1.90058 A36 1.87475 0.00042 0.00000 0.01050 0.01047 1.88522 A37 1.91961 -0.00212 0.00000 -0.00985 -0.01005 1.90957 D1 -3.08535 0.00259 0.00000 -0.01814 -0.01818 -3.10354 D2 1.15293 -0.00102 0.00000 0.00722 0.00712 1.16005 D3 -0.98387 0.00074 0.00000 -0.04351 -0.04338 -1.02724 D4 -3.02877 -0.00287 0.00000 -0.01814 -0.01807 -3.04684 D5 1.12788 0.00075 0.00000 -0.03541 -0.03541 1.09247 D6 -0.91702 -0.00286 0.00000 -0.01005 -0.01011 -0.92713 D7 2.26293 -0.00041 0.00000 -0.33124 -0.33127 1.93166 D8 -0.87866 -0.00062 0.00000 -0.32819 -0.32824 -1.20690 D9 -1.95025 0.00097 0.00000 -0.35560 -0.35556 -2.30581 D10 1.19134 0.00076 0.00000 -0.35256 -0.35253 0.83881 D11 0.91702 0.00276 0.00000 0.00729 0.00735 0.92437 D12 3.02877 0.00279 0.00000 0.01537 0.01530 3.04407 D13 -1.15293 0.00102 0.00000 -0.01004 -0.00994 -1.16287 D14 -1.12788 -0.00067 0.00000 0.03265 0.03265 -1.09523 D15 0.98387 -0.00064 0.00000 0.04073 0.04060 1.02447 D16 3.08535 -0.00241 0.00000 0.01532 0.01536 3.10072 D17 3.14159 -0.00050 0.00000 0.00338 0.00339 -3.13821 D18 -0.00000 -0.00052 0.00000 0.00357 0.00358 0.00358 D19 -0.00000 -0.00028 0.00000 0.00021 0.00020 0.00020 D20 3.14159 -0.00030 0.00000 0.00040 0.00039 -3.14120 D21 -0.00000 0.00011 0.00000 -0.00192 -0.00192 -0.00192 D22 3.14159 -0.00014 0.00000 0.00244 0.00244 -3.13916 D23 3.14159 0.00013 0.00000 -0.00210 -0.00210 3.13949 D24 0.00000 -0.00012 0.00000 0.00225 0.00225 0.00225 D25 3.14159 0.00017 0.00000 -0.00248 -0.00248 3.13912 D26 0.00000 -0.00007 0.00000 0.00174 0.00174 0.00174 D27 3.14159 -0.00000 0.00000 -0.00007 -0.00007 3.14153 D28 -1.02003 0.00004 0.00000 -0.00024 -0.00025 -1.02027 D29 1.02003 -0.00003 0.00000 0.00012 0.00012 1.02015 D30 3.14159 -0.00001 0.00000 0.00001 0.00001 -3.14158 D31 -1.05698 0.00013 0.00000 0.00146 0.00146 -1.05551 D32 1.05698 -0.00014 0.00000 -0.00144 -0.00144 1.05554 D33 1.06077 -0.00010 0.00000 -0.00211 -0.00211 1.05866 D34 -3.13780 0.00003 0.00000 -0.00066 -0.00066 -3.13846 D35 -1.02384 -0.00024 0.00000 -0.00356 -0.00356 -1.02741 D36 -1.06077 0.00011 0.00000 0.00212 0.00212 -1.05865 D37 1.02384 0.00025 0.00000 0.00358 0.00357 1.02742 D38 3.13780 -0.00003 0.00000 0.00067 0.00067 3.13847 Item Value Threshold Converged? Maximum Force 0.018852 0.000450 NO RMS Force 0.002360 0.000300 NO Maximum Displacement 0.670071 0.001800 NO RMS Displacement 0.230226 0.001200 NO Predicted change in Energy= 1.991998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105935 0.116831 0.143601 2 7 0 0.075614 -0.021770 1.600974 3 6 0 1.446696 -0.089240 2.049517 4 6 0 1.997820 0.894748 2.741290 5 6 0 3.407513 0.798881 3.183975 6 8 0 4.158627 -0.126552 2.978045 7 8 0 3.758939 1.907233 3.872922 8 6 0 5.119053 1.941447 4.368577 9 6 0 5.307474 3.250209 5.102333 10 1 0 6.327096 3.309191 5.490892 11 1 0 5.146495 4.100135 4.436970 12 1 0 4.616866 3.331806 5.943403 13 1 0 5.273348 1.079979 5.020379 14 1 0 5.800280 1.844383 3.521649 15 1 0 1.446650 1.788985 3.003475 16 1 0 2.002925 -0.988794 1.786820 17 6 0 -0.555918 -1.294763 1.954331 18 1 0 -0.097834 -2.163523 1.445206 19 1 0 -0.488467 -1.440956 3.029359 20 1 0 -1.605499 -1.246100 1.660154 21 1 0 -0.922179 0.208713 -0.210024 22 1 0 0.659780 1.014672 -0.118621 23 1 0 0.566829 -0.750090 -0.366128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464262 0.000000 3 C 2.339364 1.444164 0.000000 4 C 3.306414 2.415617 1.323072 0.000000 5 C 4.539767 3.779010 2.433219 1.480673 0.000000 6 O 4.951527 4.310255 2.866727 2.401706 1.209548 7 O 5.518859 4.738110 3.557692 2.325351 1.351514 8 C 6.805218 6.078662 4.794573 3.672293 2.374470 9 C 7.839840 7.094909 5.947875 4.698567 3.646774 10 H 8.802700 8.081324 6.871004 5.668552 4.488595 11 H 7.727028 7.123679 6.077771 4.802498 3.936030 12 H 8.020116 7.122228 6.075844 4.801269 3.936075 13 H 7.170270 6.318435 4.983609 3.994701 2.633009 14 H 6.842602 6.320073 4.985956 3.996181 2.632951 15 H 3.573863 2.669379 2.106601 1.082677 2.204057 16 H 2.742471 2.164302 1.089770 2.111580 2.668463 17 C 2.389433 1.464310 2.339404 3.454684 4.648027 18 H 2.633574 2.154404 2.655827 3.927419 4.907812 19 H 3.332808 2.091067 2.555794 3.423465 4.496602 20 H 2.662051 2.080535 3.287221 4.328509 5.624434 21 H 1.091106 2.080487 3.287229 4.208004 5.532971 22 H 1.087025 2.091045 2.557084 3.159719 4.301598 23 H 1.106255 2.154352 2.654474 3.795955 4.803335 6 7 8 9 10 6 O 0.000000 7 O 2.257617 0.000000 8 C 2.670695 1.448018 0.000000 9 C 4.151501 2.390188 1.512204 0.000000 10 H 4.777132 3.343463 2.142355 1.092742 0.000000 11 H 4.579217 2.655613 2.159946 1.091328 1.769227 12 H 4.578599 2.655624 2.159946 1.091328 1.769227 13 H 2.620963 2.072303 1.091228 2.172045 2.510210 14 H 2.622044 2.072297 1.091228 2.172042 2.510202 15 H 3.320353 2.473176 3.920879 4.631020 5.684806 16 H 2.609508 3.977735 4.996202 6.315206 7.133813 17 C 4.963834 5.705415 6.964692 8.058912 9.004418 18 H 4.961482 6.110610 7.253467 8.479412 9.359375 19 H 4.829676 5.473794 6.684192 7.739327 8.664579 20 H 6.017920 6.604320 7.919318 8.936139 9.917222 21 H 6.007560 6.439587 7.775760 8.733866 9.729615 22 H 4.809746 5.131653 6.393666 7.338736 8.297585 23 H 4.947050 5.934684 7.098207 8.269231 9.163139 11 12 13 14 15 11 H 0.000000 12 H 1.772055 0.000000 13 H 3.078604 2.520648 0.000000 14 H 2.520648 3.078601 1.762998 0.000000 15 H 4.591859 4.590614 4.383401 4.384708 0.000000 16 H 6.542364 6.540448 5.042955 5.045436 3.083140 17 C 8.233221 8.004719 7.001457 7.260301 3.823675 18 H 8.699830 8.524131 7.221618 7.427158 4.520615 19 H 8.027318 7.572009 6.596801 7.112252 3.765351 20 H 9.048886 8.832965 8.001268 8.237827 4.509087 21 H 8.577093 8.848695 8.154801 7.860805 4.293622 22 H 7.099584 7.601038 6.906417 6.353324 3.311526 23 H 8.219962 8.536677 7.383423 7.016773 4.309897 16 17 18 19 20 16 H 0.000000 17 C 2.582510 0.000000 18 H 2.431024 1.106252 0.000000 19 H 2.820530 1.087018 1.784444 0.000000 20 H 3.619803 1.091113 1.777898 1.777766 0.000000 21 H 3.738669 2.660643 3.007796 3.661027 2.465963 22 H 3.073860 3.332948 3.622217 4.154318 3.661505 23 H 2.598949 2.634722 2.391757 3.622193 3.011786 21 22 23 21 H 0.000000 22 H 1.777785 0.000000 23 H 1.777869 1.784456 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.377653 -0.760573 1.035274 2 7 0 -2.737477 -0.487545 -0.253018 3 6 0 -1.506545 0.214654 0.025071 4 6 0 -0.327052 -0.351284 -0.172488 5 6 0 0.918081 0.392350 0.125920 6 8 0 0.989662 1.522104 0.551991 7 8 0 1.998113 -0.371438 -0.151116 8 6 0 3.287461 0.240244 0.094204 9 6 0 4.351838 -0.768327 -0.275454 10 1 0 5.341043 -0.337723 -0.101853 11 1 0 4.262788 -1.672602 0.328991 12 1 0 4.280902 -1.045995 -1.328481 13 1 0 3.359810 1.150456 -0.503340 14 1 0 3.341799 0.527055 1.145662 15 1 0 -0.232773 -1.360539 -0.552891 16 1 0 -1.599517 1.230794 0.407710 17 6 0 -3.583135 0.418589 -1.032756 18 1 0 -3.859356 1.337392 -0.482033 19 1 0 -3.061696 0.698108 -1.944665 20 1 0 -4.502326 -0.110810 -1.288395 21 1 0 -4.291630 -1.326001 0.846995 22 1 0 -2.705613 -1.354303 1.649660 23 1 0 -3.651264 0.157730 1.588136 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9719827 0.4615990 0.4494131 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.0581027487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.27D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.916008 -0.401089 -0.007590 -0.000479 Ang= -47.30 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) = -479.903204974 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0040 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 -0.005869707 0.001605226 -0.004310258 2 7 0.020961571 -0.011782228 0.000154801 3 6 -0.015505533 0.004291529 -0.001361929 4 6 0.008947638 0.002266528 0.003604627 5 6 -0.001556991 0.001265817 -0.000238125 6 8 0.000415430 -0.000236085 -0.000022052 7 8 0.001890660 0.000209027 0.000695248 8 6 -0.000769339 0.000076400 -0.000162283 9 6 0.000627117 0.000226911 0.000343297 10 1 -0.000154204 -0.000027542 -0.000069907 11 1 -0.000188364 0.000089843 0.000020356 12 1 -0.000166753 0.000113385 -0.000048138 13 1 -0.000049470 -0.000138901 -0.000072274 14 1 -0.000036846 -0.000137614 -0.000115988 15 1 -0.000920410 -0.001255779 -0.000314276 16 1 0.002813609 -0.000374687 0.001269574 17 6 -0.007075406 0.000053158 -0.001550889 18 1 0.000360178 0.002309573 0.001298629 19 1 -0.001850790 -0.001188709 0.001778125 20 1 -0.001253115 -0.001768655 0.001509618 21 1 -0.000155991 0.000979981 -0.002267663 22 1 -0.000478578 0.001558098 -0.002047961 23 1 0.000015293 0.001864726 0.001907468 ------------------------------------------------------------------- Cartesian Forces: Max 0.020961571 RMS 0.004009744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007119942 RMS 0.002044791 Search for a saddle point. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00186 0.00245 0.00385 0.00594 0.01052 Eigenvalues --- 0.01077 0.01455 0.01624 0.02067 0.02310 Eigenvalues --- 0.02993 0.03539 0.05363 0.05600 0.05613 Eigenvalues --- 0.05832 0.06721 0.06911 0.07216 0.07300 Eigenvalues --- 0.11341 0.13606 0.15722 0.15933 0.15975 Eigenvalues --- 0.15983 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16102 0.16720 0.17056 Eigenvalues --- 0.21003 0.21934 0.22015 0.23244 0.25000 Eigenvalues --- 0.25000 0.25056 0.29386 0.29633 0.31050 Eigenvalues --- 0.32505 0.33810 0.34551 0.34759 0.34894 Eigenvalues --- 0.34895 0.34964 0.34964 0.35046 0.35051 Eigenvalues --- 0.35156 0.35718 0.37623 0.37744 0.38719 Eigenvalues --- 0.54329 0.59060 1.00234 Eigenvectors required to have negative eigenvalues: D9 D7 D10 D8 D18 1 0.51756 0.51212 0.48025 0.47481 -0.06269 D17 R5 D1 D3 D20 1 -0.05887 -0.03343 0.02517 0.02510 -0.02343 RFO step: Lambda0=8.607540144D-06 Lambda=-5.01273540D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06833991 RMS(Int)= 0.00344819 Iteration 2 RMS(Cart)= 0.00528408 RMS(Int)= 0.00100888 Iteration 3 RMS(Cart)= 0.00002055 RMS(Int)= 0.00100878 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76705 0.00712 0.00000 0.01868 0.01868 2.78573 R2 2.06189 0.00096 0.00000 0.00371 0.00371 2.06560 R3 2.05418 0.00154 0.00000 0.00818 0.00818 2.06236 R4 2.09052 -0.00233 0.00000 -0.01580 -0.01580 2.07471 R5 2.72908 -0.00362 0.00000 -0.05930 -0.05930 2.66978 R6 2.76715 0.00549 0.00000 0.01513 0.01513 2.78227 R7 2.50024 0.00706 0.00000 0.01405 0.01405 2.51429 R8 2.05937 0.00144 0.00000 0.00560 0.00560 2.06497 R9 2.79807 0.00002 0.00000 0.00057 0.00057 2.79864 R10 2.04596 -0.00064 0.00000 -0.00221 -0.00221 2.04375 R11 2.28571 0.00044 0.00000 0.00055 0.00055 2.28626 R12 2.55399 0.00094 0.00000 0.00193 0.00193 2.55592 R13 2.73636 -0.00072 0.00000 -0.00197 -0.00197 2.73438 R14 2.85765 0.00048 0.00000 0.00176 0.00176 2.85941 R15 2.06212 0.00006 0.00000 0.00052 0.00052 2.06264 R16 2.06212 0.00008 0.00000 0.00056 0.00056 2.06268 R17 2.06498 -0.00017 0.00000 -0.00052 -0.00052 2.06447 R18 2.06231 0.00009 0.00000 0.00070 0.00070 2.06301 R19 2.06231 0.00008 0.00000 0.00068 0.00068 2.06299 R20 2.09051 -0.00226 0.00000 -0.01566 -0.01566 2.07486 R21 2.05417 0.00180 0.00000 0.00870 0.00870 2.06286 R22 2.06190 0.00072 0.00000 0.00321 0.00321 2.06512 A1 1.88708 0.00312 0.00000 0.01992 0.01987 1.90695 A2 1.90586 0.00216 0.00000 -0.00060 -0.00058 1.90528 A3 1.97474 -0.00217 0.00000 -0.00341 -0.00348 1.97127 A4 1.90960 -0.00254 0.00000 -0.03094 -0.03090 1.87870 A5 1.88518 -0.00018 0.00000 0.01273 0.01261 1.89779 A6 1.90059 -0.00049 0.00000 0.00106 0.00106 1.90165 A7 1.86909 0.00318 0.00000 0.07033 0.06533 1.93442 A8 1.90858 -0.00035 0.00000 0.03902 0.03297 1.94155 A9 1.86909 0.00337 0.00000 0.07202 0.06709 1.93619 A10 2.12130 0.00447 0.00000 0.01824 0.01824 2.13954 A11 2.03563 0.00057 0.00000 0.00688 0.00687 2.04250 A12 2.12625 -0.00504 0.00000 -0.02515 -0.02516 2.10109 A13 2.09989 0.00241 0.00000 0.01274 0.01274 2.11263 A14 2.12802 -0.00258 0.00000 -0.01898 -0.01898 2.10904 A15 2.05528 0.00017 0.00000 0.00624 0.00624 2.06152 A16 2.20167 -0.00046 0.00000 -0.00214 -0.00214 2.19953 A17 1.92503 0.00132 0.00000 0.00615 0.00615 1.93118 A18 2.15648 -0.00086 0.00000 -0.00400 -0.00400 2.15247 A19 2.02429 0.00033 0.00000 0.00163 0.00163 2.02591 A20 1.87924 0.00017 0.00000 0.00155 0.00155 1.88079 A21 1.89507 -0.00014 0.00000 0.00098 0.00098 1.89604 A22 1.89506 -0.00015 0.00000 0.00096 0.00095 1.89601 A23 1.95605 0.00009 0.00000 -0.00024 -0.00025 1.95580 A24 1.95605 0.00010 0.00000 -0.00020 -0.00020 1.95584 A25 1.88084 -0.00007 0.00000 -0.00292 -0.00292 1.87791 A26 1.91295 0.00001 0.00000 0.00128 0.00128 1.91423 A27 1.93887 0.00002 0.00000 -0.00121 -0.00121 1.93765 A28 1.93887 0.00001 0.00000 -0.00128 -0.00128 1.93759 A29 1.88851 0.00004 0.00000 0.00253 0.00253 1.89104 A30 1.88851 0.00005 0.00000 0.00255 0.00255 1.89106 A31 1.89473 -0.00013 0.00000 -0.00371 -0.00371 1.89102 A32 1.97476 -0.00243 0.00000 -0.00444 -0.00451 1.97025 A33 1.90584 0.00212 0.00000 -0.00108 -0.00106 1.90478 A34 1.88708 0.00343 0.00000 0.02155 0.02150 1.90858 A35 1.90058 -0.00037 0.00000 0.00136 0.00135 1.90193 A36 1.88522 -0.00010 0.00000 0.01358 0.01345 1.89867 A37 1.90957 -0.00275 0.00000 -0.03223 -0.03218 1.87738 D1 -3.10354 0.00250 0.00000 -0.03384 -0.03336 -3.13689 D2 1.16005 -0.00300 0.00000 -0.17632 -0.17667 0.98338 D3 -1.02724 0.00248 0.00000 -0.05980 -0.05940 -1.08664 D4 -3.04684 -0.00302 0.00000 -0.20227 -0.20271 3.03363 D5 1.09247 0.00195 0.00000 -0.06115 -0.06078 1.03169 D6 -0.92713 -0.00354 0.00000 -0.20363 -0.20409 -1.13122 D7 1.93166 -0.00167 0.00000 -0.02310 -0.02476 1.90691 D8 -1.20690 -0.00146 0.00000 -0.01514 -0.01671 -1.22361 D9 -2.30581 0.00122 0.00000 0.09393 0.09551 -2.21030 D10 0.83881 0.00143 0.00000 0.10190 0.10355 0.94236 D11 0.92437 0.00351 0.00000 0.19636 0.19687 1.12123 D12 3.04407 0.00293 0.00000 0.19435 0.19483 -3.04429 D13 -1.16287 0.00281 0.00000 0.16751 0.16790 -0.99497 D14 -1.09523 -0.00186 0.00000 0.05497 0.05456 -1.04067 D15 1.02447 -0.00245 0.00000 0.05296 0.05252 1.07699 D16 3.10072 -0.00257 0.00000 0.02612 0.02559 3.12631 D17 -3.13821 0.00053 0.00000 0.01295 0.01292 -3.12529 D18 0.00358 0.00057 0.00000 0.01421 0.01417 0.01775 D19 0.00020 0.00032 0.00000 0.00463 0.00467 0.00487 D20 -3.14120 0.00036 0.00000 0.00589 0.00592 -3.13528 D21 -0.00192 0.00003 0.00000 0.00217 0.00218 0.00026 D22 -3.13916 0.00002 0.00000 -0.00000 0.00000 -3.13916 D23 3.13949 -0.00000 0.00000 0.00096 0.00095 3.14045 D24 0.00225 -0.00002 0.00000 -0.00122 -0.00122 0.00103 D25 3.13912 -0.00004 0.00000 -0.00016 -0.00016 3.13895 D26 0.00174 -0.00005 0.00000 -0.00228 -0.00228 -0.00053 D27 3.14153 0.00000 0.00000 -0.00011 -0.00011 3.14142 D28 -1.02027 0.00012 0.00000 0.00108 0.00108 -1.01919 D29 1.02015 -0.00013 0.00000 -0.00134 -0.00134 1.01881 D30 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D31 -1.05551 0.00008 0.00000 0.00321 0.00320 -1.05231 D32 1.05554 -0.00007 0.00000 -0.00319 -0.00319 1.05235 D33 1.05866 0.00002 0.00000 -0.00206 -0.00206 1.05660 D34 -3.13846 0.00009 0.00000 0.00115 0.00115 -3.13731 D35 -1.02741 -0.00006 0.00000 -0.00525 -0.00525 -1.03265 D36 -1.05865 -0.00002 0.00000 0.00205 0.00205 -1.05659 D37 1.02742 0.00005 0.00000 0.00526 0.00526 1.03268 D38 3.13847 -0.00009 0.00000 -0.00113 -0.00113 3.13734 Item Value Threshold Converged? Maximum Force 0.007120 0.000450 NO RMS Force 0.002045 0.000300 NO Maximum Displacement 0.275340 0.001800 NO RMS Displacement 0.068157 0.001200 NO Predicted change in Energy=-3.176808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093652 0.106488 0.105657 2 7 0 0.144873 -0.076825 1.567463 3 6 0 1.481860 -0.118704 2.022080 4 6 0 2.028550 0.865013 2.731778 5 6 0 3.440317 0.794640 3.173652 6 8 0 4.210856 -0.111435 2.952278 7 8 0 3.774849 1.898993 3.879229 8 6 0 5.134038 1.950877 4.372834 9 6 0 5.302082 3.252191 5.126440 10 1 0 6.320971 3.323906 5.514006 11 1 0 5.121492 4.108652 4.474008 12 1 0 4.609353 3.309373 5.968249 13 1 0 5.306751 1.082362 5.010977 14 1 0 5.816372 1.877603 3.524027 15 1 0 1.452447 1.739074 3.003400 16 1 0 2.069126 -1.001199 1.756774 17 6 0 -0.589029 -1.284797 1.979653 18 1 0 -0.142249 -2.209350 1.590910 19 1 0 -0.613958 -1.333780 3.069888 20 1 0 -1.621853 -1.218438 1.628781 21 1 0 -0.950120 0.140033 -0.217163 22 1 0 0.550345 1.063723 -0.151597 23 1 0 0.607318 -0.692976 -0.444226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474145 0.000000 3 C 2.377080 1.412786 0.000000 4 C 3.348986 2.406435 1.330504 0.000000 5 C 4.591984 3.768188 2.448647 1.480976 0.000000 6 O 5.010201 4.295478 2.883183 2.400944 1.209839 7 O 5.568136 4.735488 3.574620 2.331377 1.352533 8 C 6.856827 6.072351 4.811197 3.676441 2.375629 9 C 7.888692 7.095454 5.966078 4.706276 3.649535 10 H 8.853335 8.079874 6.889275 5.675546 4.491393 11 H 7.770391 7.122706 6.093391 4.808621 3.936997 12 H 8.063499 7.124944 6.091402 4.807305 3.937042 13 H 7.224327 6.312407 5.000586 3.998573 2.634791 14 H 6.897220 6.309821 5.002908 4.000074 2.634618 15 H 3.592851 2.658788 2.101237 1.081506 2.207389 16 H 2.802794 2.143142 1.092733 2.105950 2.666973 17 C 2.431787 1.472314 2.377005 3.469740 4.688851 18 H 2.761291 2.151895 2.682244 3.932640 4.935971 19 H 3.370720 2.100725 2.639463 3.454253 4.580184 20 H 2.649205 2.104367 3.316192 4.345436 5.662567 21 H 1.093067 2.104977 3.315973 4.253742 5.585881 22 H 1.091352 2.102481 2.643998 3.246294 4.413799 23 H 1.097892 2.154157 2.679044 3.812379 4.829899 6 7 8 9 10 6 O 0.000000 7 O 2.256360 0.000000 8 C 2.668965 1.446974 0.000000 9 C 4.151112 2.391468 1.513135 0.000000 10 H 4.776673 3.344490 2.143896 1.092468 0.000000 11 H 4.577559 2.655146 2.160181 1.091698 1.770924 12 H 4.577860 2.655103 2.160128 1.091690 1.770928 13 H 2.619995 2.072309 1.091501 2.172904 2.511216 14 H 2.619323 2.072303 1.091523 2.172950 2.511260 15 H 3.322020 2.487207 3.933741 4.649355 5.702400 16 H 2.609198 3.978117 4.995218 6.316484 7.134529 17 C 5.036038 5.726110 6.996456 8.074139 9.026622 18 H 5.020368 6.120339 7.272262 8.483463 9.369142 19 H 4.978634 5.510670 6.747304 7.762736 8.704080 20 H 6.082565 6.626257 7.950877 8.953268 9.940640 21 H 6.061705 6.496129 7.833531 8.793728 9.790409 22 H 4.941091 5.229020 6.501366 7.431424 8.396881 23 H 4.985972 5.953471 7.119355 8.284773 9.180507 11 12 13 14 15 11 H 0.000000 12 H 1.770279 0.000000 13 H 3.079138 2.522363 0.000000 14 H 2.522478 3.079136 1.761574 0.000000 15 H 4.608630 4.606758 4.395144 4.397054 0.000000 16 H 6.543001 6.539901 5.041158 5.045051 3.073022 17 C 8.241428 8.002404 7.039360 7.308559 3.789390 18 H 8.714147 8.496771 7.226605 7.479659 4.486451 19 H 8.030380 7.565867 6.682841 7.201970 3.703632 20 H 9.052397 8.840813 8.046022 8.276752 4.481939 21 H 8.638373 8.900100 8.207914 7.924712 4.324499 22 H 7.180751 7.679258 7.019680 6.473303 3.350208 23 H 8.223285 8.553064 7.415910 7.034853 4.302933 16 17 18 19 20 16 H 0.000000 17 C 2.682517 0.000000 18 H 2.525336 1.097968 0.000000 19 H 3.005632 1.091619 1.782276 0.000000 20 H 3.699581 1.092813 1.781171 1.762369 0.000000 21 H 3.783475 2.643204 3.072683 3.617988 2.388342 22 H 3.195697 3.369859 3.772138 4.181099 3.618901 23 H 2.660128 2.767072 2.646322 3.775069 3.089121 21 22 23 21 H 0.000000 22 H 1.763207 0.000000 23 H 1.780751 1.781816 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.417851 -0.729774 1.072330 2 7 0 -2.730487 -0.431776 -0.197249 3 6 0 -1.511710 0.243062 0.037571 4 6 0 -0.326578 -0.330961 -0.152692 5 6 0 0.930250 0.401957 0.123903 6 8 0 1.016636 1.538199 0.530352 7 8 0 2.004359 -0.375318 -0.143454 8 6 0 3.299245 0.229130 0.083801 9 6 0 4.355292 -0.794691 -0.271350 10 1 0 5.348683 -0.369424 -0.110697 11 1 0 4.259288 -1.687703 0.349229 12 1 0 4.274538 -1.093440 -1.318257 13 1 0 3.377055 1.128217 -0.530172 14 1 0 3.361808 0.536967 1.129145 15 1 0 -0.254649 -1.347223 -0.515589 16 1 0 -1.575653 1.272340 0.398907 17 6 0 -3.594914 0.343137 -1.102778 18 1 0 -3.844332 1.337031 -0.708445 19 1 0 -3.092613 0.458903 -2.065028 20 1 0 -4.521774 -0.208394 -1.278798 21 1 0 -4.353019 -1.254913 0.861411 22 1 0 -2.792750 -1.394831 1.670657 23 1 0 -3.643533 0.170700 1.658488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9070326 0.4570157 0.4464660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.4898073474 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.32D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999842 0.017725 0.000212 0.001168 Ang= 2.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.904904755 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0041 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 -0.001910625 0.004510361 0.003842313 2 7 -0.010631897 -0.002445496 -0.005245974 3 6 0.002673811 0.000625578 0.001325857 4 6 0.003316764 -0.000891414 0.000056369 5 6 -0.000728366 -0.000057469 -0.000486682 6 8 -0.000041957 -0.000195393 -0.000079467 7 8 0.000009916 0.000270413 0.000215283 8 6 0.000086572 -0.000225630 -0.000087767 9 6 -0.000519134 0.000113133 -0.000112574 10 1 -0.000123735 -0.000011326 -0.000049116 11 1 0.000163247 -0.000045875 0.000077378 12 1 0.000184657 -0.000009874 0.000011346 13 1 -0.000225562 -0.000014915 -0.000037596 14 1 -0.000205121 0.000015183 -0.000108033 15 1 -0.000373720 0.000348272 0.000155491 16 1 0.002526175 -0.000569542 0.001586142 17 6 -0.000318786 0.005605109 0.001625904 18 1 0.000905077 -0.002262206 -0.000944572 19 1 0.000981910 -0.000956616 -0.000676097 20 1 0.001554228 0.000367384 -0.000825376 21 1 0.000838895 -0.001052867 0.001199270 22 1 0.000911307 -0.001264023 -0.000259950 23 1 0.000926343 -0.001852786 -0.001182150 ------------------------------------------------------------------- Cartesian Forces: Max 0.010631897 RMS 0.001997769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007195733 RMS 0.001171314 Search for a saddle point. Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00179 0.00382 0.00535 0.00594 0.01052 Eigenvalues --- 0.01077 0.01455 0.01627 0.02066 0.02310 Eigenvalues --- 0.02992 0.03770 0.05363 0.05600 0.05613 Eigenvalues --- 0.05832 0.06721 0.06911 0.07260 0.07297 Eigenvalues --- 0.11341 0.13606 0.15780 0.15925 0.15972 Eigenvalues --- 0.15974 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16077 0.16162 0.16715 0.17026 Eigenvalues --- 0.21298 0.21935 0.22017 0.23482 0.25000 Eigenvalues --- 0.25000 0.25056 0.29463 0.29634 0.31050 Eigenvalues --- 0.32505 0.34023 0.34551 0.34776 0.34894 Eigenvalues --- 0.34895 0.34964 0.34964 0.35050 0.35076 Eigenvalues --- 0.35171 0.35722 0.37625 0.37744 0.38722 Eigenvalues --- 0.54329 0.59059 1.00235 Eigenvectors required to have negative eigenvalues: D7 D9 D8 D10 D4 1 0.50368 0.49061 0.46606 0.45298 0.09641 D6 D2 D3 D5 D1 1 0.09451 0.09321 0.08345 0.08156 0.08026 RFO step: Lambda0=5.243837456D-04 Lambda=-6.47781677D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13508284 RMS(Int)= 0.00713409 Iteration 2 RMS(Cart)= 0.02048586 RMS(Int)= 0.00011503 Iteration 3 RMS(Cart)= 0.00023387 RMS(Int)= 0.00003221 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78573 -0.00356 0.00000 -0.01557 -0.01557 2.77016 R2 2.06560 -0.00119 0.00000 -0.00360 -0.00360 2.06199 R3 2.06236 -0.00067 0.00000 -0.00269 -0.00269 2.05967 R4 2.07471 0.00237 0.00000 0.00923 0.00923 2.08395 R5 2.66978 0.00720 0.00000 0.02029 0.02029 2.69007 R6 2.78227 -0.00404 0.00000 -0.01090 -0.01090 2.77137 R7 2.51429 -0.00013 0.00000 -0.00179 -0.00179 2.51250 R8 2.06497 0.00143 0.00000 0.00272 0.00272 2.06769 R9 2.79864 -0.00152 0.00000 -0.00329 -0.00329 2.79535 R10 2.04375 0.00052 0.00000 0.00136 0.00136 2.04511 R11 2.28626 0.00013 0.00000 0.00001 0.00001 2.28628 R12 2.55592 -0.00013 0.00000 -0.00049 -0.00049 2.55543 R13 2.73438 -0.00071 0.00000 -0.00099 -0.00099 2.73340 R14 2.85941 -0.00003 0.00000 -0.00031 -0.00031 2.85910 R15 2.06264 -0.00005 0.00000 -0.00020 -0.00020 2.06244 R16 2.06268 -0.00004 0.00000 -0.00027 -0.00027 2.06241 R17 2.06447 -0.00013 0.00000 -0.00021 -0.00021 2.06425 R18 2.06301 -0.00011 0.00000 -0.00042 -0.00042 2.06259 R19 2.06299 -0.00011 0.00000 -0.00039 -0.00039 2.06260 R20 2.07486 0.00261 0.00000 0.00953 0.00953 2.08439 R21 2.06286 -0.00065 0.00000 -0.00345 -0.00345 2.05941 R22 2.06512 -0.00118 0.00000 -0.00278 -0.00278 2.06234 A1 1.90695 -0.00144 0.00000 -0.00686 -0.00689 1.90006 A2 1.90528 0.00090 0.00000 0.00694 0.00694 1.91221 A3 1.97127 -0.00022 0.00000 -0.00396 -0.00399 1.96728 A4 1.87870 0.00118 0.00000 0.01447 0.01446 1.89316 A5 1.89779 0.00017 0.00000 -0.00493 -0.00499 1.89280 A6 1.90165 -0.00053 0.00000 -0.00471 -0.00471 1.89694 A7 1.93442 0.00048 0.00000 -0.00406 -0.00413 1.93029 A8 1.94155 -0.00016 0.00000 -0.00387 -0.00393 1.93762 A9 1.93619 -0.00051 0.00000 -0.00857 -0.00862 1.92757 A10 2.13954 0.00092 0.00000 0.00120 0.00112 2.14065 A11 2.04250 0.00217 0.00000 0.01201 0.01193 2.05444 A12 2.10109 -0.00308 0.00000 -0.01298 -0.01306 2.08803 A13 2.11263 0.00007 0.00000 -0.00070 -0.00070 2.11192 A14 2.10904 -0.00013 0.00000 0.00141 0.00141 2.11045 A15 2.06152 0.00006 0.00000 -0.00070 -0.00070 2.06081 A16 2.19953 0.00016 0.00000 0.00071 0.00069 2.20022 A17 1.93118 -0.00070 0.00000 -0.00280 -0.00281 1.92836 A18 2.15247 0.00054 0.00000 0.00211 0.00209 2.15457 A19 2.02591 -0.00036 0.00000 -0.00122 -0.00122 2.02469 A20 1.88079 -0.00019 0.00000 -0.00128 -0.00128 1.87951 A21 1.89604 -0.00006 0.00000 -0.00167 -0.00167 1.89437 A22 1.89601 -0.00006 0.00000 -0.00149 -0.00149 1.89452 A23 1.95580 0.00013 0.00000 0.00121 0.00121 1.95701 A24 1.95584 0.00014 0.00000 0.00116 0.00116 1.95700 A25 1.87791 0.00002 0.00000 0.00188 0.00188 1.87979 A26 1.91423 -0.00007 0.00000 -0.00092 -0.00092 1.91331 A27 1.93765 0.00010 0.00000 0.00089 0.00089 1.93854 A28 1.93759 0.00010 0.00000 0.00098 0.00098 1.93857 A29 1.89104 -0.00007 0.00000 -0.00126 -0.00126 1.88978 A30 1.89106 -0.00006 0.00000 -0.00129 -0.00129 1.88976 A31 1.89102 0.00001 0.00000 0.00151 0.00151 1.89253 A32 1.97025 -0.00000 0.00000 -0.00126 -0.00129 1.96896 A33 1.90478 0.00089 0.00000 0.00742 0.00742 1.91220 A34 1.90858 -0.00141 0.00000 -0.00880 -0.00883 1.89975 A35 1.90193 -0.00064 0.00000 -0.00590 -0.00589 1.89604 A36 1.89867 0.00010 0.00000 -0.00654 -0.00659 1.89208 A37 1.87738 0.00113 0.00000 0.01600 0.01601 1.89339 D1 -3.13689 -0.00067 0.00000 0.04722 0.04724 -3.08966 D2 0.98338 -0.00024 0.00000 0.06402 0.06404 1.04742 D3 -1.08664 0.00045 0.00000 0.06470 0.06470 -1.02194 D4 3.03363 0.00088 0.00000 0.08150 0.08151 3.11514 D5 1.03169 0.00027 0.00000 0.06097 0.06095 1.09264 D6 -1.13122 0.00070 0.00000 0.07777 0.07775 -1.05347 D7 1.90691 -0.00044 0.00000 0.23811 0.23818 2.14509 D8 -1.22361 -0.00053 0.00000 0.21450 0.21440 -1.00921 D9 -2.21030 -0.00068 0.00000 0.22404 0.22414 -1.98617 D10 0.94236 -0.00076 0.00000 0.20043 0.20036 1.14272 D11 1.12123 -0.00032 0.00000 -0.05015 -0.05012 1.07112 D12 -3.04429 -0.00052 0.00000 -0.05326 -0.05324 -3.09753 D13 -0.99497 0.00055 0.00000 -0.03475 -0.03476 -1.02973 D14 -1.04067 -0.00045 0.00000 -0.03589 -0.03588 -1.07655 D15 1.07699 -0.00065 0.00000 -0.03900 -0.03901 1.03798 D16 3.12631 0.00042 0.00000 -0.02049 -0.02053 3.10578 D17 -3.12529 0.00000 0.00000 -0.02937 -0.02929 3.12861 D18 0.01775 0.00003 0.00000 -0.03050 -0.03042 -0.01267 D19 0.00487 0.00012 0.00000 -0.00483 -0.00492 -0.00004 D20 -3.13528 0.00014 0.00000 -0.00596 -0.00604 -3.14132 D21 0.00026 -0.00000 0.00000 0.00547 0.00547 0.00574 D22 -3.13916 0.00007 0.00000 -0.00528 -0.00528 3.13875 D23 3.14045 -0.00002 0.00000 0.00657 0.00657 -3.13616 D24 0.00103 0.00005 0.00000 -0.00418 -0.00418 -0.00315 D25 3.13895 -0.00004 0.00000 0.00794 0.00794 -3.13629 D26 -0.00053 0.00003 0.00000 -0.00247 -0.00247 -0.00301 D27 3.14142 0.00000 0.00000 0.00036 0.00036 -3.14141 D28 -1.01919 0.00002 0.00000 0.00009 0.00009 -1.01911 D29 1.01881 -0.00002 0.00000 0.00059 0.00059 1.01940 D30 -3.14158 0.00000 0.00000 -0.00007 -0.00007 3.14153 D31 -1.05231 -0.00007 0.00000 -0.00166 -0.00166 -1.05397 D32 1.05235 0.00007 0.00000 0.00151 0.00151 1.05386 D33 1.05660 0.00011 0.00000 0.00210 0.00210 1.05870 D34 -3.13731 0.00004 0.00000 0.00050 0.00050 -3.13681 D35 -1.03265 0.00018 0.00000 0.00368 0.00368 -1.02897 D36 -1.05659 -0.00011 0.00000 -0.00204 -0.00204 -1.05864 D37 1.03268 -0.00018 0.00000 -0.00364 -0.00364 1.02904 D38 3.13734 -0.00005 0.00000 -0.00046 -0.00046 3.13687 Item Value Threshold Converged? Maximum Force 0.007196 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.466197 0.001800 NO RMS Displacement 0.152332 0.001200 NO Predicted change in Energy=-4.854826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058913 -0.029554 0.033512 2 7 0 0.157263 -0.025315 1.496107 3 6 0 1.520286 -0.040452 1.906422 4 6 0 2.043352 0.896028 2.692002 5 6 0 3.461162 0.835673 3.109504 6 8 0 4.259702 -0.018052 2.797713 7 8 0 3.767500 1.890290 3.898546 8 6 0 5.133060 1.953141 4.371318 9 6 0 5.266402 3.193226 5.227761 10 1 0 6.289367 3.271875 5.602726 11 1 0 5.042564 4.093363 4.652460 12 1 0 4.590230 3.153607 6.083657 13 1 0 5.348683 1.041570 4.931393 14 1 0 5.798951 1.976937 3.506948 15 1 0 1.443348 1.724745 3.044756 16 1 0 2.146087 -0.869355 1.562177 17 6 0 -0.564608 -1.163034 2.075121 18 1 0 -0.161184 -2.136366 1.748770 19 1 0 -0.514011 -1.112045 3.162545 20 1 0 -1.612155 -1.105859 1.774440 21 1 0 -0.992854 0.035858 -0.249575 22 1 0 0.579703 0.838822 -0.369784 23 1 0 0.486282 -0.939677 -0.419421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465904 0.000000 3 C 2.375609 1.423523 0.000000 4 C 3.444164 2.415857 1.329560 0.000000 5 C 4.667509 3.776255 2.445814 1.479235 0.000000 6 O 5.028674 4.303979 2.880851 2.399776 1.209846 7 O 5.690159 4.740787 3.570196 2.327443 1.352275 8 C 6.963807 6.077802 4.806482 3.672041 2.374058 9 C 8.030223 7.098419 5.959980 4.700558 3.647459 10 H 8.985217 8.083222 6.883190 5.669710 4.488872 11 H 7.947950 7.126867 6.085688 4.802252 3.936253 12 H 8.201805 7.127577 6.088995 4.804849 3.936140 13 H 7.288225 6.315875 4.997785 3.995156 2.631427 14 H 7.002771 6.315152 4.993849 3.992121 2.631673 15 H 3.749909 2.667403 2.101820 1.082226 2.205950 16 H 2.719996 2.161525 1.094172 2.098484 2.651559 17 C 2.416965 1.466547 2.373906 3.379605 4.612115 18 H 2.725657 2.149834 2.691663 3.865887 4.879141 19 H 3.360189 2.099668 2.620022 3.285403 4.427010 20 H 2.642297 2.091862 3.311298 4.267575 5.593790 21 H 1.091161 2.091391 3.312102 4.314083 5.635724 22 H 1.089930 2.099223 2.615136 3.394123 4.517551 23 H 1.102776 2.147920 2.699503 3.933857 4.945209 6 7 8 9 10 6 O 0.000000 7 O 2.257403 0.000000 8 C 2.669193 1.446450 0.000000 9 C 4.151011 2.389804 1.512973 0.000000 10 H 4.776113 3.342577 2.143005 1.092356 0.000000 11 H 4.577848 2.654751 2.160504 1.091476 1.769848 12 H 4.578875 2.654725 2.160529 1.091483 1.769844 13 H 2.619403 2.070566 1.091394 2.173529 2.511938 14 H 2.617687 2.070665 1.091381 2.173514 2.511902 15 H 3.321178 2.481540 3.927583 4.640872 5.693919 16 H 2.592033 3.962732 4.977928 6.299003 7.116361 17 C 5.010698 5.604893 6.888141 7.932012 8.893221 18 H 5.013160 6.022463 7.185461 8.364606 9.258059 19 H 4.911034 5.280819 6.538035 7.497576 8.453354 20 H 6.058805 6.513787 7.848514 8.816014 9.810931 21 H 6.072744 6.580790 7.909201 8.896543 9.886960 22 H 4.930483 5.430126 6.667294 7.670781 8.613413 23 H 5.043614 6.117184 7.274072 8.474733 9.363718 11 12 13 14 15 11 H 0.000000 12 H 1.770895 0.000000 13 H 3.079765 2.522630 0.000000 14 H 2.522613 3.079770 1.762583 0.000000 15 H 4.598850 4.602112 4.390646 4.387311 0.000000 16 H 6.524416 6.527009 5.025920 5.022642 3.069404 17 C 8.106341 7.827778 6.927163 7.239091 3.648472 18 H 8.620901 8.327725 7.112455 7.452092 4.377475 19 H 7.758327 7.265119 6.491384 7.036613 3.448551 20 H 8.921894 8.670754 7.939211 8.211560 4.354552 21 H 8.770380 9.000057 8.250393 8.000492 4.431709 22 H 7.465393 7.942887 7.133496 6.600372 3.631780 23 H 8.474383 8.711337 7.496633 7.221320 4.473885 16 17 18 19 20 16 H 0.000000 17 C 2.774388 0.000000 18 H 2.638870 1.103011 0.000000 19 H 3.113872 1.089794 1.781146 0.000000 20 H 3.771654 1.091344 1.779866 1.769969 0.000000 21 H 3.735614 2.650462 3.066531 3.631739 2.404930 22 H 3.017267 3.360720 3.726785 4.180842 3.630940 23 H 2.585852 2.716063 2.559751 3.723006 3.040408 21 22 23 21 H 0.000000 22 H 1.769785 0.000000 23 H 1.779989 1.781643 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.554923 0.118658 1.178569 2 7 0 -2.735107 -0.470614 0.115773 3 6 0 -1.507559 0.237181 -0.020502 4 6 0 -0.322170 -0.354936 0.088945 5 6 0 0.931298 0.413115 -0.075527 6 8 0 1.015610 1.597323 -0.308491 7 8 0 2.004937 -0.393876 0.081676 8 6 0 3.298840 0.239417 -0.048604 9 6 0 4.354356 -0.824377 0.159518 10 1 0 5.347449 -0.378795 0.067518 11 1 0 4.270438 -1.271632 1.151607 12 1 0 4.264621 -1.617244 -0.585226 13 1 0 3.364044 0.695226 -1.038112 14 1 0 3.369903 1.039223 0.690566 15 1 0 -0.246797 -1.413544 0.300800 16 1 0 -1.559277 1.308791 -0.235418 17 6 0 -3.460115 -0.488770 -1.158901 18 1 0 -3.730492 0.520772 -1.511540 19 1 0 -2.847491 -0.971117 -1.920270 20 1 0 -4.377003 -1.067512 -1.034781 21 1 0 -4.462585 -0.475742 1.294634 22 1 0 -3.004597 0.095830 2.119084 23 1 0 -3.845206 1.160736 0.964265 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9219766 0.4565340 0.4470165 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.7172243026 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.953888 0.300110 0.005535 0.000391 Ang= 34.93 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) = -479.905094812 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0041 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 -0.000261186 0.000064803 0.000859849 2 7 0.000177464 -0.000531849 -0.000758132 3 6 -0.000665472 0.000132539 0.000524611 4 6 0.000753342 -0.000329379 0.000612772 5 6 -0.000098808 0.000609380 -0.000974378 6 8 -0.000015955 -0.000180251 0.000389145 7 8 0.000114625 -0.000190750 0.000235953 8 6 -0.000182003 0.000018325 -0.000000071 9 6 0.000108970 0.000004348 0.000047709 10 1 0.000004819 0.000020792 0.000012478 11 1 -0.000012073 -0.000009718 -0.000011206 12 1 -0.000010829 -0.000010449 -0.000012255 13 1 0.000068056 0.000013269 0.000023026 14 1 0.000035609 0.000005936 0.000012298 15 1 -0.000103209 0.000028776 -0.000044456 16 1 0.000763142 0.000153491 -0.000361130 17 6 -0.000542888 0.000713403 0.000140402 18 1 0.000005897 0.000029110 -0.000009972 19 1 -0.000084925 -0.000267877 0.000162082 20 1 -0.000138189 -0.000185318 0.000055634 21 1 -0.000068233 -0.000045283 -0.000313523 22 1 -0.000014346 0.000004283 -0.000317954 23 1 0.000166193 -0.000047582 -0.000272882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974378 RMS 0.000323261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856186 RMS 0.000215964 Search for a saddle point. Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00355 0.00389 0.00425 0.00594 0.01052 Eigenvalues --- 0.01077 0.01452 0.01626 0.02066 0.02310 Eigenvalues --- 0.02991 0.03728 0.05363 0.05600 0.05613 Eigenvalues --- 0.05832 0.06723 0.06915 0.07271 0.07299 Eigenvalues --- 0.11340 0.13606 0.15767 0.15940 0.15970 Eigenvalues --- 0.15980 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16071 0.16170 0.16696 0.17029 Eigenvalues --- 0.21372 0.21935 0.22017 0.23596 0.24998 Eigenvalues --- 0.25000 0.25054 0.29472 0.29632 0.31050 Eigenvalues --- 0.32503 0.34047 0.34551 0.34778 0.34894 Eigenvalues --- 0.34895 0.34963 0.34964 0.35050 0.35069 Eigenvalues --- 0.35169 0.35722 0.37619 0.37744 0.38722 Eigenvalues --- 0.54329 0.59052 1.00235 Eigenvectors required to have negative eigenvalues: D7 D8 D9 D10 D12 1 -0.49225 -0.49173 -0.48941 -0.48890 0.05905 D11 D15 D14 D13 D3 1 0.05642 0.05625 0.05362 0.04725 -0.04619 RFO step: Lambda0=9.432783400D-05 Lambda=-7.95551737D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04952675 RMS(Int)= 0.00078149 Iteration 2 RMS(Cart)= 0.00119274 RMS(Int)= 0.00002450 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77016 0.00006 0.00000 0.00083 0.00083 2.77099 R2 2.06199 0.00014 0.00000 0.00017 0.00017 2.06216 R3 2.05967 0.00011 0.00000 0.00034 0.00034 2.06001 R4 2.08395 0.00022 0.00000 0.00059 0.00059 2.08453 R5 2.69007 0.00086 0.00000 0.00757 0.00757 2.69764 R6 2.77137 0.00029 0.00000 -0.00087 -0.00087 2.77051 R7 2.51250 0.00042 0.00000 0.00067 0.00067 2.51317 R8 2.06769 0.00043 0.00000 0.00136 0.00136 2.06904 R9 2.79535 -0.00008 0.00000 -0.00070 -0.00070 2.79465 R10 2.04511 0.00006 0.00000 0.00027 0.00027 2.04538 R11 2.28628 0.00002 0.00000 0.00004 0.00004 2.28632 R12 2.55543 0.00009 0.00000 0.00015 0.00015 2.55558 R13 2.73340 0.00004 0.00000 -0.00025 -0.00025 2.73315 R14 2.85910 0.00003 0.00000 0.00010 0.00010 2.85920 R15 2.06244 0.00001 0.00000 0.00004 0.00004 2.06248 R16 2.06241 0.00001 0.00000 0.00006 0.00006 2.06247 R17 2.06425 0.00001 0.00000 -0.00004 -0.00004 2.06421 R18 2.06259 0.00000 0.00000 0.00002 0.00002 2.06261 R19 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06261 R20 2.08439 -0.00002 0.00000 0.00024 0.00024 2.08463 R21 2.05941 0.00015 0.00000 0.00068 0.00068 2.06009 R22 2.06234 0.00011 0.00000 -0.00019 -0.00019 2.06215 A1 1.90006 0.00034 0.00000 0.00045 0.00045 1.90051 A2 1.91221 0.00031 0.00000 0.00155 0.00155 1.91377 A3 1.96728 0.00013 0.00000 0.00058 0.00058 1.96786 A4 1.89316 -0.00027 0.00000 -0.00069 -0.00069 1.89247 A5 1.89280 -0.00022 0.00000 -0.00027 -0.00027 1.89253 A6 1.89694 -0.00031 0.00000 -0.00170 -0.00170 1.89524 A7 1.93029 -0.00013 0.00000 0.00267 0.00265 1.93294 A8 1.93762 -0.00015 0.00000 0.00142 0.00140 1.93903 A9 1.92757 0.00050 0.00000 0.00448 0.00447 1.93204 A10 2.14065 0.00042 0.00000 0.00208 0.00204 2.14270 A11 2.05444 0.00028 0.00000 0.00273 0.00269 2.05712 A12 2.08803 -0.00070 0.00000 -0.00463 -0.00467 2.08336 A13 2.11192 0.00017 0.00000 0.00059 0.00059 2.11251 A14 2.11045 -0.00018 0.00000 -0.00110 -0.00111 2.10934 A15 2.06081 0.00001 0.00000 0.00052 0.00052 2.06133 A16 2.20022 0.00005 0.00000 0.00028 0.00015 2.20037 A17 1.92836 0.00016 0.00000 0.00025 0.00012 1.92849 A18 2.15457 -0.00021 0.00000 -0.00030 -0.00043 2.15414 A19 2.02469 0.00014 0.00000 0.00022 0.00022 2.02491 A20 1.87951 0.00007 0.00000 0.00020 0.00020 1.87971 A21 1.89437 0.00003 0.00000 0.00048 0.00048 1.89485 A22 1.89452 -0.00001 0.00000 0.00010 0.00010 1.89462 A23 1.95701 -0.00006 0.00000 -0.00026 -0.00026 1.95675 A24 1.95700 -0.00003 0.00000 -0.00019 -0.00019 1.95682 A25 1.87979 0.00001 0.00000 -0.00029 -0.00029 1.87950 A26 1.91331 0.00004 0.00000 0.00019 0.00019 1.91350 A27 1.93854 -0.00003 0.00000 -0.00014 -0.00014 1.93840 A28 1.93857 -0.00003 0.00000 -0.00016 -0.00016 1.93841 A29 1.88978 -0.00000 0.00000 0.00013 0.00013 1.88991 A30 1.88976 -0.00000 0.00000 0.00017 0.00017 1.88993 A31 1.89253 0.00001 0.00000 -0.00018 -0.00018 1.89234 A32 1.96896 -0.00020 0.00000 -0.00132 -0.00132 1.96764 A33 1.91220 0.00039 0.00000 0.00185 0.00184 1.91404 A34 1.89975 0.00027 0.00000 0.00090 0.00090 1.90065 A35 1.89604 -0.00017 0.00000 -0.00091 -0.00091 1.89513 A36 1.89208 -0.00012 0.00000 0.00029 0.00029 1.89237 A37 1.89339 -0.00020 0.00000 -0.00083 -0.00083 1.89256 D1 -3.08966 0.00015 0.00000 -0.03058 -0.03058 -3.12024 D2 1.04742 -0.00029 0.00000 -0.03917 -0.03917 1.00825 D3 -1.02194 0.00021 0.00000 -0.03025 -0.03025 -1.05219 D4 3.11514 -0.00023 0.00000 -0.03883 -0.03883 3.07631 D5 1.09264 0.00012 0.00000 -0.03093 -0.03093 1.06171 D6 -1.05347 -0.00032 0.00000 -0.03951 -0.03951 -1.09298 D7 2.14509 0.00011 0.00000 -0.08638 -0.08641 2.05868 D8 -1.00921 0.00038 0.00000 -0.06945 -0.06944 -1.07866 D9 -1.98617 0.00018 0.00000 -0.07962 -0.07963 -2.06580 D10 1.14272 0.00044 0.00000 -0.06269 -0.06267 1.08006 D11 1.07112 0.00002 0.00000 0.02600 0.02600 1.09712 D12 -3.09753 -0.00005 0.00000 0.02527 0.02527 -3.07227 D13 -1.02973 0.00010 0.00000 0.02586 0.02587 -1.00386 D14 -1.07655 -0.00006 0.00000 0.01847 0.01847 -1.05808 D15 1.03798 -0.00013 0.00000 0.01774 0.01773 1.05572 D16 3.10578 0.00002 0.00000 0.01834 0.01833 3.12412 D17 3.12861 0.00020 0.00000 0.01706 0.01704 -3.13754 D18 -0.01267 0.00014 0.00000 0.01564 0.01562 0.00295 D19 -0.00004 -0.00008 0.00000 -0.00024 -0.00022 -0.00027 D20 -3.14132 -0.00014 0.00000 -0.00166 -0.00164 3.14023 D21 0.00574 -0.00030 0.00000 -0.01544 -0.01544 -0.00971 D22 3.13875 0.00021 0.00000 0.01375 0.01375 -3.13068 D23 -3.13616 -0.00023 0.00000 -0.01406 -0.01406 3.13296 D24 -0.00315 0.00027 0.00000 0.01512 0.01513 0.01198 D25 -3.13629 -0.00025 0.00000 -0.01530 -0.01529 3.13160 D26 -0.00301 0.00024 0.00000 0.01298 0.01298 0.00997 D27 -3.14141 0.00000 0.00000 0.00008 0.00008 -3.14133 D28 -1.01911 -0.00001 0.00000 0.00016 0.00016 -1.01895 D29 1.01940 0.00001 0.00000 0.00013 0.00013 1.01953 D30 3.14153 0.00001 0.00000 0.00023 0.00023 -3.14143 D31 -1.05397 0.00002 0.00000 0.00043 0.00043 -1.05354 D32 1.05386 0.00000 0.00000 -0.00000 -0.00000 1.05386 D33 1.05870 -0.00003 0.00000 -0.00034 -0.00034 1.05836 D34 -3.13681 -0.00002 0.00000 -0.00013 -0.00013 -3.13694 D35 -1.02897 -0.00004 0.00000 -0.00057 -0.00057 -1.02954 D36 -1.05864 0.00002 0.00000 0.00036 0.00036 -1.05828 D37 1.02904 0.00003 0.00000 0.00056 0.00056 1.02960 D38 3.13687 0.00001 0.00000 0.00013 0.00013 3.13700 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.152024 0.001800 NO RMS Displacement 0.049540 0.001200 NO Predicted change in Energy= 8.248568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064496 0.013166 0.056793 2 7 0 0.148660 -0.043582 1.519620 3 6 0 1.510413 -0.066671 1.947332 4 6 0 2.044564 0.890279 2.700727 5 6 0 3.462089 0.830285 3.117927 6 8 0 4.248069 -0.048453 2.846193 7 8 0 3.775415 1.898824 3.885330 8 6 0 5.136393 1.953372 4.371747 9 6 0 5.278683 3.211340 5.200310 10 1 0 6.298584 3.284367 5.584580 11 1 0 5.073843 4.100664 4.601572 12 1 0 4.592751 3.201551 6.049275 13 1 0 5.333171 1.052445 4.955526 14 1 0 5.812030 1.947257 3.514621 15 1 0 1.452924 1.736566 3.025193 16 1 0 2.131638 -0.911252 1.631824 17 6 0 -0.579380 -1.202356 2.045565 18 1 0 -0.156879 -2.162368 1.703833 19 1 0 -0.561393 -1.183186 3.135400 20 1 0 -1.618317 -1.146149 1.716527 21 1 0 -0.986194 0.051585 -0.235435 22 1 0 0.555810 0.916973 -0.303885 23 1 0 0.530672 -0.859230 -0.431478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466345 0.000000 3 C 2.381426 1.427530 0.000000 4 C 3.417657 2.421066 1.329915 0.000000 5 C 4.645629 3.781143 2.446193 1.478863 0.000000 6 O 5.028602 4.308709 2.881500 2.399545 1.209870 7 O 5.655468 4.745827 3.570608 2.327293 1.352352 8 C 6.935947 6.082757 4.806880 3.671769 2.374170 9 C 7.991985 7.103459 5.960459 4.700507 3.647705 10 H 8.951035 8.088306 6.883720 5.669652 4.489164 11 H 7.902924 7.136569 6.091773 4.805862 3.936284 12 H 8.159702 7.127314 6.083421 4.800834 3.936254 13 H 7.268880 6.315527 4.991506 3.990659 2.631933 14 H 6.980790 6.325917 5.001620 3.996677 2.631960 15 H 3.702599 2.671475 2.101607 1.082366 2.206058 16 H 2.758323 2.167404 1.094889 2.096581 2.647934 17 C 2.418116 1.466089 2.380476 3.419567 4.649200 18 H 2.737644 2.148614 2.689071 3.893430 4.904341 19 H 3.361668 2.100860 2.636378 3.358453 4.499197 20 H 2.632601 2.092041 3.317755 4.304925 5.628564 21 H 1.091249 2.092170 3.318359 4.302319 5.624824 22 H 1.090112 2.100859 2.635679 3.353326 4.490298 23 H 1.103087 2.148953 2.691984 3.894015 4.903666 6 7 8 9 10 6 O 0.000000 7 O 2.257233 0.000000 8 C 2.669033 1.446319 0.000000 9 C 4.150937 2.389913 1.513025 0.000000 10 H 4.776093 3.342688 2.143175 1.092334 0.000000 11 H 4.580221 2.654621 2.160461 1.091487 1.769925 12 H 4.576141 2.654768 2.160462 1.091485 1.769934 13 H 2.615093 2.070817 1.091416 2.173411 2.511813 14 H 2.622142 2.070645 1.091415 2.173456 2.511837 15 H 3.321321 2.481960 3.927869 4.641393 5.694433 16 H 2.588126 3.959397 4.974113 6.295534 7.112731 17 C 5.027600 5.653874 6.931075 7.984361 8.942130 18 H 5.017688 6.059302 7.216357 8.405202 9.295166 19 H 4.949968 5.372995 6.620522 7.594880 8.544986 20 H 6.074172 6.562614 7.891979 8.870911 9.862485 21 H 6.074863 6.562463 7.894872 8.875814 9.868711 22 H 4.948517 5.373957 6.627021 7.606958 8.559090 23 H 5.021905 6.063831 7.224567 8.416067 9.307586 11 12 13 14 15 11 H 0.000000 12 H 1.770790 0.000000 13 H 3.079638 2.522531 0.000000 14 H 2.522606 3.079669 1.762442 0.000000 15 H 4.602715 4.598888 4.387542 4.391552 0.000000 16 H 6.526505 6.518136 5.015268 5.026060 3.068073 17 C 8.161747 7.885114 6.964931 7.275184 3.705022 18 H 8.659267 8.379348 7.144871 7.469662 4.420310 19 H 7.862862 7.367617 6.561767 7.110837 3.548883 20 H 8.979840 8.732271 7.977977 8.246960 4.410802 21 H 8.747327 8.974659 8.239064 7.992018 4.406830 22 H 7.389995 7.866310 7.106542 6.578018 3.543911 23 H 8.400746 8.659710 7.465810 7.165250 4.420099 16 17 18 19 20 16 H 0.000000 17 C 2.757814 0.000000 18 H 2.609173 1.103136 0.000000 19 H 3.096305 1.090152 1.780958 0.000000 20 H 3.758259 1.091245 1.780073 1.769649 0.000000 21 H 3.759600 2.634546 3.057795 3.614920 2.375774 22 H 3.093964 3.361566 3.744488 4.181804 3.614604 23 H 2.612090 2.735999 2.594311 3.744352 3.051950 21 22 23 21 H 0.000000 22 H 1.769564 0.000000 23 H 1.780140 1.780957 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.515717 -0.163162 1.207796 2 7 0 -2.738329 -0.481328 0.005879 3 6 0 -1.505716 0.238672 -0.004480 4 6 0 -0.320135 -0.363640 0.012621 5 6 0 0.933684 0.420535 0.006136 6 8 0 1.019198 1.627009 -0.023732 7 8 0 2.006836 -0.402363 0.012593 8 6 0 3.301162 0.242791 -0.005766 9 6 0 4.355973 -0.841880 0.004609 10 1 0 5.349425 -0.387929 -0.008661 11 1 0 4.273973 -1.460228 0.900302 12 1 0 4.262946 -1.487890 -0.870238 13 1 0 3.364654 0.869120 -0.897320 14 1 0 3.375615 0.896727 0.864872 15 1 0 -0.246204 -1.443291 0.032725 16 1 0 -1.552107 1.332414 -0.023395 17 6 0 -3.509770 -0.205507 -1.209941 18 1 0 -3.767801 0.861541 -1.318294 19 1 0 -2.938442 -0.515378 -2.085152 20 1 0 -4.435305 -0.782825 -1.179873 21 1 0 -4.439035 -0.744676 1.195593 22 1 0 -2.946727 -0.438484 2.095937 23 1 0 -3.777846 0.906179 1.275613 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9177783 0.4554721 0.4464438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.4087233792 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.32D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994764 -0.102179 -0.001801 0.000460 Ang= -11.73 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) = -479.905024943 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0041 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 0.000522523 -0.000000533 0.000663113 2 7 0.001260322 -0.000035591 0.000701804 3 6 -0.001781581 0.000379139 -0.001005243 4 6 -0.000164102 0.000341231 -0.000907424 5 6 -0.000728765 -0.001505902 0.002499579 6 8 0.000288559 0.000606427 -0.000921780 7 8 0.000263976 0.000357417 -0.000715575 8 6 -0.000008218 0.000037357 -0.000024123 9 6 0.000019049 0.000027145 -0.000011997 10 1 0.000005980 0.000006174 0.000013620 11 1 0.000007036 -0.000003584 -0.000003290 12 1 0.000003769 -0.000013662 0.000000157 13 1 -0.000022468 -0.000006015 -0.000006337 14 1 0.000042294 0.000015314 0.000026299 15 1 0.000033222 0.000033731 -0.000004344 16 1 -0.000136864 -0.000097693 0.000027823 17 6 0.000570606 0.000264049 -0.000066082 18 1 -0.000238071 -0.000121709 0.000004997 19 1 0.000104016 -0.000164727 0.000027188 20 1 -0.000060879 -0.000071756 0.000092966 21 1 0.000008953 0.000028070 -0.000081683 22 1 0.000152677 -0.000073610 -0.000117300 23 1 -0.000142035 -0.000001273 -0.000192369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002499579 RMS 0.000535953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391412 RMS 0.000321098 Search for a saddle point. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00586 0.00366 0.00430 0.00594 0.01052 Eigenvalues --- 0.01077 0.01614 0.02062 0.02310 0.02533 Eigenvalues --- 0.03024 0.03754 0.05364 0.05600 0.05613 Eigenvalues --- 0.05832 0.06723 0.06913 0.07270 0.07299 Eigenvalues --- 0.11340 0.13606 0.15764 0.15942 0.15975 Eigenvalues --- 0.15990 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16006 0.16065 0.16173 0.16698 0.17032 Eigenvalues --- 0.21559 0.21935 0.22020 0.24104 0.24996 Eigenvalues --- 0.25000 0.25077 0.29472 0.29632 0.31050 Eigenvalues --- 0.32505 0.34062 0.34551 0.34780 0.34894 Eigenvalues --- 0.34895 0.34964 0.34964 0.35050 0.35073 Eigenvalues --- 0.35175 0.35722 0.37620 0.37745 0.38723 Eigenvalues --- 0.54329 0.59071 1.00235 Eigenvectors required to have negative eigenvalues: D7 D8 D9 D10 D2 1 0.46163 0.46119 0.44103 0.44059 0.12153 D4 D6 D1 D3 D21 1 0.12125 0.11925 0.10784 0.10756 -0.10652 RFO step: Lambda0=1.973952898D-05 Lambda=-1.44044809D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01903106 RMS(Int)= 0.00019846 Iteration 2 RMS(Cart)= 0.00034268 RMS(Int)= 0.00005837 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77099 -0.00030 0.00000 -0.00152 -0.00152 2.76947 R2 2.06216 0.00001 0.00000 -0.00002 -0.00002 2.06214 R3 2.06001 0.00005 0.00000 0.00012 0.00012 2.06013 R4 2.08453 0.00003 0.00000 0.00032 0.00032 2.08485 R5 2.69764 -0.00239 0.00000 -0.00742 -0.00742 2.69022 R6 2.77051 -0.00009 0.00000 -0.00004 -0.00004 2.77046 R7 2.51317 -0.00021 0.00000 -0.00001 -0.00001 2.51316 R8 2.06904 -0.00001 0.00000 0.00031 0.00031 2.06935 R9 2.79465 0.00014 0.00000 0.00018 0.00018 2.79483 R10 2.04538 0.00001 0.00000 0.00004 0.00004 2.04541 R11 2.28632 -0.00005 0.00000 -0.00002 -0.00002 2.28630 R12 2.55558 -0.00000 0.00000 0.00002 0.00002 2.55559 R13 2.73315 0.00004 0.00000 0.00009 0.00009 2.73324 R14 2.85920 0.00002 0.00000 0.00005 0.00005 2.85926 R15 2.06248 -0.00000 0.00000 -0.00000 -0.00000 2.06248 R16 2.06247 0.00001 0.00000 0.00000 0.00000 2.06248 R17 2.06421 0.00001 0.00000 0.00002 0.00002 2.06423 R18 2.06261 -0.00000 0.00000 -0.00002 -0.00002 2.06260 R19 2.06261 -0.00000 0.00000 -0.00001 -0.00001 2.06260 R20 2.08463 0.00001 0.00000 0.00012 0.00012 2.08474 R21 2.06009 0.00003 0.00000 -0.00003 -0.00003 2.06006 R22 2.06215 0.00003 0.00000 0.00012 0.00012 2.06227 A1 1.90051 0.00005 0.00000 0.00085 0.00085 1.90137 A2 1.91377 0.00008 0.00000 0.00081 0.00081 1.91457 A3 1.96786 0.00024 0.00000 0.00073 0.00073 1.96859 A4 1.89247 -0.00004 0.00000 -0.00004 -0.00004 1.89243 A5 1.89253 -0.00018 0.00000 -0.00113 -0.00113 1.89140 A6 1.89524 -0.00018 0.00000 -0.00127 -0.00127 1.89397 A7 1.93294 -0.00034 0.00000 -0.00125 -0.00125 1.93169 A8 1.93903 0.00035 0.00000 0.00082 0.00082 1.93985 A9 1.93204 -0.00010 0.00000 0.00030 0.00030 1.93234 A10 2.14270 -0.00016 0.00000 -0.00002 -0.00002 2.14267 A11 2.05712 -0.00005 0.00000 0.00061 0.00060 2.05773 A12 2.08336 0.00022 0.00000 -0.00057 -0.00057 2.08279 A13 2.11251 -0.00002 0.00000 0.00022 0.00022 2.11274 A14 2.10934 0.00005 0.00000 -0.00016 -0.00016 2.10918 A15 2.06133 -0.00003 0.00000 -0.00006 -0.00006 2.06127 A16 2.20037 -0.00000 0.00000 0.00029 -0.00004 2.20032 A17 1.92849 0.00007 0.00000 0.00054 0.00021 1.92869 A18 2.15414 -0.00004 0.00000 0.00005 -0.00028 2.15386 A19 2.02491 0.00010 0.00000 0.00033 0.00033 2.02523 A20 1.87971 0.00002 0.00000 0.00014 0.00014 1.87985 A21 1.89485 -0.00004 0.00000 -0.00018 -0.00018 1.89467 A22 1.89462 0.00004 0.00000 0.00026 0.00026 1.89488 A23 1.95675 0.00001 0.00000 -0.00002 -0.00002 1.95673 A24 1.95682 -0.00005 0.00000 -0.00019 -0.00019 1.95663 A25 1.87950 0.00001 0.00000 -0.00000 -0.00000 1.87950 A26 1.91350 0.00002 0.00000 0.00011 0.00011 1.91361 A27 1.93840 -0.00000 0.00000 -0.00002 -0.00002 1.93838 A28 1.93841 -0.00002 0.00000 -0.00008 -0.00008 1.93833 A29 1.88991 -0.00000 0.00000 -0.00003 -0.00003 1.88988 A30 1.88993 -0.00000 0.00000 -0.00007 -0.00007 1.88986 A31 1.89234 0.00001 0.00000 0.00009 0.00009 1.89244 A32 1.96764 0.00028 0.00000 0.00077 0.00077 1.96842 A33 1.91404 0.00005 0.00000 0.00090 0.00090 1.91494 A34 1.90065 0.00010 0.00000 0.00062 0.00062 1.90126 A35 1.89513 -0.00018 0.00000 -0.00121 -0.00121 1.89392 A36 1.89237 -0.00021 0.00000 -0.00142 -0.00142 1.89095 A37 1.89256 -0.00006 0.00000 0.00030 0.00030 1.89286 D1 -3.12024 0.00002 0.00000 -0.00221 -0.00221 -3.12245 D2 1.00825 0.00014 0.00000 -0.00229 -0.00229 1.00597 D3 -1.05219 0.00006 0.00000 -0.00128 -0.00128 -1.05346 D4 3.07631 0.00018 0.00000 -0.00136 -0.00135 3.07495 D5 1.06171 0.00005 0.00000 -0.00184 -0.00184 1.05987 D6 -1.09298 0.00017 0.00000 -0.00192 -0.00192 -1.09490 D7 2.05868 -0.00001 0.00000 0.03881 0.03881 2.09749 D8 -1.07866 -0.00019 0.00000 0.03514 0.03514 -1.04352 D9 -2.06580 0.00012 0.00000 0.03919 0.03919 -2.02660 D10 1.08006 -0.00005 0.00000 0.03552 0.03552 1.11558 D11 1.09712 -0.00025 0.00000 -0.00982 -0.00982 1.08730 D12 -3.07227 -0.00025 0.00000 -0.01021 -0.01021 -3.08247 D13 -1.00386 -0.00024 0.00000 -0.00895 -0.00895 -1.01281 D14 -1.05808 0.00001 0.00000 -0.00901 -0.00901 -1.06709 D15 1.05572 0.00000 0.00000 -0.00940 -0.00940 1.04632 D16 3.12412 0.00002 0.00000 -0.00814 -0.00814 3.11598 D17 -3.13754 -0.00023 0.00000 -0.00698 -0.00698 3.13866 D18 0.00295 -0.00015 0.00000 -0.00606 -0.00606 -0.00310 D19 -0.00027 -0.00005 0.00000 -0.00326 -0.00326 -0.00353 D20 3.14023 0.00002 0.00000 -0.00233 -0.00233 3.13789 D21 -0.00971 0.00075 0.00000 0.02319 0.02319 0.01349 D22 -3.13068 -0.00069 0.00000 -0.02366 -0.02366 3.12884 D23 3.13296 0.00068 0.00000 0.02229 0.02229 -3.12794 D24 0.01198 -0.00076 0.00000 -0.02456 -0.02456 -0.01258 D25 3.13160 0.00070 0.00000 0.02309 0.02309 -3.12850 D26 0.00997 -0.00070 0.00000 -0.02229 -0.02228 -0.01231 D27 -3.14133 -0.00001 0.00000 0.00008 0.00008 -3.14125 D28 -1.01895 -0.00000 0.00000 0.00003 0.00003 -1.01892 D29 1.01953 0.00001 0.00000 0.00007 0.00007 1.01959 D30 -3.14143 -0.00002 0.00000 -0.00022 -0.00022 3.14154 D31 -1.05354 -0.00002 0.00000 -0.00020 -0.00020 -1.05374 D32 1.05386 -0.00002 0.00000 -0.00015 -0.00015 1.05371 D33 1.05836 -0.00000 0.00000 -0.00007 -0.00007 1.05829 D34 -3.13694 0.00000 0.00000 -0.00005 -0.00005 -3.13699 D35 -1.02954 0.00000 0.00000 -0.00000 -0.00000 -1.02955 D36 -1.05828 0.00001 0.00000 0.00008 0.00008 -1.05819 D37 1.02960 0.00002 0.00000 0.00010 0.00010 1.02971 D38 3.13700 0.00002 0.00000 0.00015 0.00015 3.13716 Item Value Threshold Converged? Maximum Force 0.002391 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.053915 0.001800 NO RMS Displacement 0.019047 0.001200 NO Predicted change in Energy=-6.255718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070209 0.001537 0.047865 2 7 0 0.153496 -0.037113 1.510528 3 6 0 1.511758 -0.060192 1.936250 4 6 0 2.038771 0.882114 2.712764 5 6 0 3.454556 0.818451 3.135640 6 8 0 4.251227 -0.039429 2.830498 7 8 0 3.768222 1.886809 3.903172 8 6 0 5.135412 1.953376 4.370438 9 6 0 5.276760 3.209187 5.202477 10 1 0 6.301194 3.290987 5.572697 11 1 0 5.054513 4.098923 4.610616 12 1 0 4.603068 3.188719 6.060991 13 1 0 5.349556 1.052017 4.947400 14 1 0 5.799008 1.957905 3.503947 15 1 0 1.442093 1.718552 3.053216 16 1 0 2.138994 -0.893770 1.603293 17 6 0 -0.579188 -1.185831 2.051795 18 1 0 -0.167228 -2.152334 1.715333 19 1 0 -0.552772 -1.158740 3.141273 20 1 0 -1.620194 -1.125466 1.729898 21 1 0 -0.980003 0.038236 -0.246256 22 1 0 0.564007 0.899227 -0.324695 23 1 0 0.534586 -0.877741 -0.430040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465541 0.000000 3 C 2.376526 1.423604 0.000000 4 C 3.428168 2.417563 1.329908 0.000000 5 C 4.653547 3.777562 2.446428 1.478960 0.000000 6 O 5.022513 4.305081 2.881804 2.399596 1.209857 7 O 5.665063 4.742622 3.570885 2.327549 1.352361 8 C 6.939063 6.079524 4.807347 3.672148 2.374460 9 C 7.997950 7.100478 5.960898 4.700906 3.647994 10 H 8.953737 8.085274 6.884245 5.670109 4.489547 11 H 7.902566 7.123013 6.082892 4.800459 3.936612 12 H 8.176957 7.135223 6.093038 4.806941 3.936361 13 H 7.278767 6.324345 5.003271 3.997970 2.632120 14 H 6.970726 6.310755 4.991082 3.990323 2.632577 15 H 3.723216 2.668844 2.101522 1.082387 2.206124 16 H 2.738759 2.164409 1.095051 2.096361 2.647733 17 C 2.418118 1.466066 2.377493 3.401027 4.632813 18 H 2.734225 2.149178 2.691627 3.881903 4.894911 19 H 3.362071 2.101474 2.630812 3.326379 4.468556 20 H 2.637581 2.092514 3.314592 4.287707 5.613200 21 H 1.091238 2.092077 3.313895 4.310560 5.631276 22 H 1.090176 2.100784 2.632601 3.376592 4.509514 23 H 1.103254 2.148880 2.687486 3.903444 4.910943 6 7 8 9 10 6 O 0.000000 7 O 2.257059 0.000000 8 C 2.669170 1.446367 0.000000 9 C 4.151085 2.390097 1.513053 0.000000 10 H 4.776368 3.342899 2.143286 1.092345 0.000000 11 H 4.576030 2.654896 2.160464 1.091478 1.769908 12 H 4.580483 2.654831 2.160424 1.091479 1.769893 13 H 2.622757 2.070727 1.091416 2.173417 2.511891 14 H 2.615054 2.070876 1.091415 2.173350 2.511776 15 H 3.321345 2.482259 3.928208 4.641765 5.694839 16 H 2.587945 3.959222 4.974118 6.295550 7.112824 17 C 5.025289 5.636372 6.920071 7.970891 8.931870 18 H 5.023017 6.048891 7.212796 8.398993 9.292442 19 H 4.942453 5.341053 6.599359 7.570389 8.525769 20 H 6.071605 6.544612 7.879717 8.855281 9.849901 21 H 6.069449 6.571196 7.898096 8.882044 9.872002 22 H 4.942864 5.396032 6.637262 7.622046 8.568258 23 H 5.014707 6.072550 7.226853 8.421190 9.309398 11 12 13 14 15 11 H 0.000000 12 H 1.770837 0.000000 13 H 3.079628 2.522464 0.000000 14 H 2.522488 3.079553 1.762440 0.000000 15 H 4.597960 4.604331 4.393230 4.386702 0.000000 16 H 6.516995 6.527592 5.027609 5.014004 3.067926 17 C 8.137247 7.878206 6.967245 7.257631 3.677481 18 H 8.644505 8.376594 7.151856 7.462519 4.400410 19 H 7.825831 7.349003 6.556449 7.084499 3.502292 20 H 8.952346 8.723507 7.979422 8.227940 4.383744 21 H 8.746072 8.993198 8.250160 7.981488 4.424538 22 H 7.399999 7.895111 7.121784 6.571494 3.585054 23 H 8.402686 8.673069 7.471597 7.157603 4.438173 16 17 18 19 20 16 H 0.000000 17 C 2.770373 0.000000 18 H 2.629676 1.103198 0.000000 19 H 3.111462 1.090135 1.780219 0.000000 20 H 3.768449 1.091309 1.779264 1.769881 0.000000 21 H 3.744010 2.634394 3.050742 3.618098 2.381015 22 H 3.067989 3.361854 3.742785 4.182745 3.618213 23 H 2.590140 2.737684 2.592249 3.743739 3.061009 21 22 23 21 H 0.000000 22 H 1.769583 0.000000 23 H 1.779542 1.780331 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.522796 -0.049900 1.212714 2 7 0 -2.736165 -0.478256 0.052742 3 6 0 -1.507286 0.237388 -0.013279 4 6 0 -0.321471 -0.363332 0.027128 5 6 0 0.932247 0.417604 -0.048052 6 8 0 1.017530 1.621263 -0.135726 7 8 0 2.005767 -0.401362 0.027641 8 6 0 3.300057 0.242645 -0.017607 9 6 0 4.355171 -0.837479 0.079324 10 1 0 5.348561 -0.384257 0.047965 11 1 0 4.262077 -1.394025 1.013623 12 1 0 4.273515 -1.541133 -0.751056 13 1 0 3.374625 0.807446 -0.948536 14 1 0 3.363375 0.953933 0.807770 15 1 0 -0.247243 -1.439484 0.116288 16 1 0 -1.553501 1.327995 -0.100330 17 6 0 -3.496812 -0.318347 -1.190316 18 1 0 -3.762810 0.732318 -1.396216 19 1 0 -2.914237 -0.698771 -2.029530 20 1 0 -4.418505 -0.898250 -1.118561 21 1 0 -4.447312 -0.628602 1.246961 22 1 0 -2.962195 -0.241488 2.127867 23 1 0 -3.784235 1.021423 1.179772 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9187954 0.4559439 0.4468435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5821599759 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.31D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999179 0.040508 0.000476 -0.000097 Ang= 4.64 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) = -479.905038549 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0041 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 0.000141349 -0.000212136 0.000113842 2 7 -0.000394806 0.000078001 -0.000262446 3 6 0.000268828 0.000226305 0.000120188 4 6 -0.000407489 -0.000636662 0.001034516 5 6 0.000957140 0.001877563 -0.002904944 6 8 -0.000349646 -0.000760466 0.001129380 7 8 -0.000246997 -0.000505395 0.000857838 8 6 -0.000035628 -0.000022708 0.000015366 9 6 -0.000015997 -0.000020546 0.000023974 10 1 0.000006208 -0.000000797 -0.000007550 11 1 -0.000000371 -0.000001223 -0.000006336 12 1 -0.000001146 0.000008788 0.000006071 13 1 0.000039921 0.000013201 0.000016226 14 1 -0.000029176 -0.000012796 -0.000024032 15 1 0.000020758 -0.000008725 0.000043882 16 1 -0.000036405 0.000013055 -0.000100273 17 6 0.000165378 -0.000087307 0.000035585 18 1 -0.000085564 -0.000006822 -0.000033361 19 1 0.000080438 -0.000005131 -0.000009025 20 1 -0.000051173 0.000039229 0.000080803 21 1 -0.000010373 0.000095041 -0.000079770 22 1 0.000097213 -0.000026852 -0.000015049 23 1 -0.000112463 -0.000043617 -0.000034884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904944 RMS 0.000512475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905753 RMS 0.000224927 Search for a saddle point. Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00881 0.00269 0.00594 0.00640 0.01052 Eigenvalues --- 0.01077 0.01688 0.02068 0.02310 0.02979 Eigenvalues --- 0.03685 0.05353 0.05600 0.05612 0.05823 Eigenvalues --- 0.05876 0.06726 0.06907 0.07267 0.07302 Eigenvalues --- 0.11340 0.13611 0.15762 0.15939 0.15956 Eigenvalues --- 0.15985 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.16004 0.16068 0.16190 0.16711 0.17029 Eigenvalues --- 0.21738 0.21936 0.22025 0.24684 0.24994 Eigenvalues --- 0.25002 0.25173 0.29466 0.29632 0.31050 Eigenvalues --- 0.32505 0.34073 0.34551 0.34784 0.34894 Eigenvalues --- 0.34895 0.34964 0.34964 0.35050 0.35075 Eigenvalues --- 0.35179 0.35722 0.37619 0.37745 0.38724 Eigenvalues --- 0.54329 0.59081 1.00235 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D8 D15 1 -0.49700 -0.49100 -0.48428 -0.47828 0.06736 D14 D6 D2 D4 D16 1 0.06421 0.06337 0.06206 0.05748 0.05726 RFO step: Lambda0=2.424894660D-05 Lambda=-8.83250670D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01451811 RMS(Int)= 0.00009434 Iteration 2 RMS(Cart)= 0.00014396 RMS(Int)= 0.00001654 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76947 0.00001 0.00000 0.00154 0.00154 2.77101 R2 2.06214 0.00003 0.00000 0.00026 0.00026 2.06240 R3 2.06013 0.00003 0.00000 -0.00001 -0.00001 2.06012 R4 2.08485 0.00000 0.00000 -0.00068 -0.00068 2.08416 R5 2.69022 0.00022 0.00000 0.00031 0.00031 2.69053 R6 2.77046 0.00002 0.00000 0.00084 0.00084 2.77130 R7 2.51316 0.00003 0.00000 -0.00025 -0.00025 2.51291 R8 2.06935 -0.00000 0.00000 -0.00070 -0.00070 2.06865 R9 2.79483 0.00003 0.00000 0.00039 0.00039 2.79522 R10 2.04541 -0.00000 0.00000 -0.00013 -0.00013 2.04528 R11 2.28630 0.00002 0.00000 -0.00001 -0.00001 2.28629 R12 2.55559 0.00001 0.00000 -0.00002 -0.00002 2.55557 R13 2.73324 -0.00003 0.00000 0.00013 0.00013 2.73337 R14 2.85926 -0.00000 0.00000 -0.00003 -0.00003 2.85922 R15 2.06248 0.00001 0.00000 0.00000 0.00000 2.06248 R16 2.06248 0.00000 0.00000 0.00001 0.00001 2.06248 R17 2.06423 0.00000 0.00000 0.00003 0.00003 2.06427 R18 2.06260 0.00000 0.00000 0.00003 0.00003 2.06262 R19 2.06260 0.00001 0.00000 0.00002 0.00002 2.06262 R20 2.08474 -0.00002 0.00000 -0.00059 -0.00059 2.08415 R21 2.06006 -0.00001 0.00000 0.00005 0.00005 2.06011 R22 2.06227 0.00003 0.00000 0.00018 0.00018 2.06246 A1 1.90137 0.00010 0.00000 0.00002 0.00001 1.90138 A2 1.91457 -0.00003 0.00000 -0.00097 -0.00097 1.91361 A3 1.96859 0.00004 0.00000 0.00019 0.00019 1.96878 A4 1.89243 -0.00004 0.00000 -0.00048 -0.00048 1.89195 A5 1.89140 -0.00007 0.00000 0.00032 0.00032 1.89172 A6 1.89397 -0.00002 0.00000 0.00091 0.00091 1.89488 A7 1.93169 -0.00004 0.00000 -0.00125 -0.00125 1.93043 A8 1.93985 0.00002 0.00000 -0.00051 -0.00051 1.93934 A9 1.93234 -0.00001 0.00000 -0.00154 -0.00154 1.93080 A10 2.14267 0.00008 0.00000 -0.00076 -0.00076 2.14191 A11 2.05773 -0.00011 0.00000 -0.00208 -0.00208 2.05565 A12 2.08279 0.00004 0.00000 0.00284 0.00284 2.08562 A13 2.11274 -0.00005 0.00000 -0.00043 -0.00043 2.11231 A14 2.10918 0.00006 0.00000 0.00061 0.00061 2.10979 A15 2.06127 -0.00001 0.00000 -0.00019 -0.00019 2.06108 A16 2.20032 -0.00000 0.00000 0.00013 0.00004 2.20036 A17 1.92869 0.00003 0.00000 0.00025 0.00016 1.92885 A18 2.15386 0.00001 0.00000 0.00021 0.00012 2.15397 A19 2.02523 -0.00003 0.00000 -0.00004 -0.00004 2.02519 A20 1.87985 -0.00000 0.00000 0.00001 0.00001 1.87986 A21 1.89467 0.00004 0.00000 0.00014 0.00014 1.89481 A22 1.89488 -0.00004 0.00000 -0.00002 -0.00002 1.89485 A23 1.95673 -0.00003 0.00000 -0.00007 -0.00007 1.95666 A24 1.95663 0.00003 0.00000 0.00000 0.00000 1.95663 A25 1.87950 -0.00000 0.00000 -0.00005 -0.00005 1.87945 A26 1.91361 -0.00001 0.00000 -0.00002 -0.00002 1.91359 A27 1.93838 -0.00001 0.00000 -0.00003 -0.00003 1.93835 A28 1.93833 0.00002 0.00000 0.00001 0.00001 1.93833 A29 1.88988 0.00000 0.00000 0.00004 0.00004 1.88992 A30 1.88986 0.00000 0.00000 0.00005 0.00005 1.88991 A31 1.89244 -0.00000 0.00000 -0.00004 -0.00004 1.89239 A32 1.96842 0.00008 0.00000 0.00031 0.00031 1.96873 A33 1.91494 -0.00008 0.00000 -0.00121 -0.00121 1.91373 A34 1.90126 0.00002 0.00000 0.00019 0.00018 1.90145 A35 1.89392 0.00000 0.00000 0.00091 0.00091 1.89483 A36 1.89095 -0.00002 0.00000 0.00058 0.00058 1.89153 A37 1.89286 -0.00000 0.00000 -0.00080 -0.00080 1.89206 D1 -3.12245 0.00009 0.00000 0.01693 0.01693 -3.10552 D2 1.00597 0.00011 0.00000 0.02016 0.02016 1.02613 D3 -1.05346 0.00009 0.00000 0.01579 0.01579 -1.03767 D4 3.07495 0.00011 0.00000 0.01902 0.01902 3.09398 D5 1.05987 0.00008 0.00000 0.01640 0.01640 1.07627 D6 -1.09490 0.00010 0.00000 0.01963 0.01963 -1.07527 D7 2.09749 0.00017 0.00000 -0.02457 -0.02457 2.07292 D8 -1.04352 0.00015 0.00000 -0.02515 -0.02515 -1.06866 D9 -2.02660 0.00017 0.00000 -0.02719 -0.02719 -2.05379 D10 1.11558 0.00015 0.00000 -0.02776 -0.02776 1.08782 D11 1.08730 -0.00008 0.00000 -0.00871 -0.00871 1.07860 D12 -3.08247 -0.00009 0.00000 -0.00820 -0.00820 -3.09067 D13 -1.01281 -0.00012 0.00000 -0.00977 -0.00977 -1.02258 D14 -1.06709 -0.00005 0.00000 -0.00564 -0.00564 -1.07273 D15 1.04632 -0.00005 0.00000 -0.00513 -0.00513 1.04119 D16 3.11598 -0.00009 0.00000 -0.00670 -0.00670 3.10928 D17 3.13866 0.00007 0.00000 0.00217 0.00217 3.14083 D18 -0.00310 0.00003 0.00000 0.00235 0.00235 -0.00075 D19 -0.00353 0.00009 0.00000 0.00275 0.00275 -0.00078 D20 3.13789 0.00005 0.00000 0.00293 0.00293 3.14083 D21 0.01349 -0.00091 0.00000 -0.01218 -0.01218 0.00131 D22 3.12884 0.00086 0.00000 0.01276 0.01276 -3.14158 D23 -3.12794 -0.00087 0.00000 -0.01236 -0.01236 -3.14030 D24 -0.01258 0.00089 0.00000 0.01258 0.01258 -0.00000 D25 -3.12850 -0.00085 0.00000 -0.01236 -0.01236 -3.14085 D26 -0.01231 0.00085 0.00000 0.01179 0.01179 -0.00052 D27 -3.14125 0.00001 0.00000 -0.00013 -0.00013 -3.14138 D28 -1.01892 -0.00000 0.00000 -0.00012 -0.00012 -1.01904 D29 1.01959 -0.00000 0.00000 -0.00012 -0.00012 1.01947 D30 3.14154 0.00003 0.00000 0.00008 0.00008 -3.14157 D31 -1.05374 0.00002 0.00000 0.00009 0.00009 -1.05365 D32 1.05371 0.00002 0.00000 0.00002 0.00002 1.05372 D33 1.05829 -0.00001 0.00000 -0.00006 -0.00006 1.05823 D34 -3.13699 -0.00001 0.00000 -0.00005 -0.00005 -3.13704 D35 -1.02955 -0.00001 0.00000 -0.00012 -0.00012 -1.02966 D36 -1.05819 -0.00000 0.00000 0.00005 0.00005 -1.05814 D37 1.02971 -0.00001 0.00000 0.00007 0.00007 1.02978 D38 3.13716 -0.00001 0.00000 -0.00000 -0.00000 3.13715 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.050573 0.001800 NO RMS Displacement 0.014521 0.001200 NO Predicted change in Energy=-3.214781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069120 0.010771 0.054531 2 7 0 0.150604 -0.040659 1.517717 3 6 0 1.509043 -0.064170 1.943397 4 6 0 2.039988 0.887158 2.705874 5 6 0 3.456471 0.824555 3.127285 6 8 0 4.246608 -0.046236 2.842426 7 8 0 3.770914 1.894142 3.892768 8 6 0 5.134574 1.953390 4.371408 9 6 0 5.277577 3.211957 5.198956 10 1 0 6.299413 3.288375 5.577462 11 1 0 5.066469 4.100491 4.601214 12 1 0 4.596494 3.200061 6.051798 13 1 0 5.337676 1.053258 4.954248 14 1 0 5.805513 1.949389 3.510584 15 1 0 1.446852 1.730155 3.035955 16 1 0 2.129954 -0.906447 1.621894 17 6 0 -0.576748 -1.198887 2.046982 18 1 0 -0.164567 -2.159537 1.695393 19 1 0 -0.544520 -1.185355 3.136582 20 1 0 -1.619910 -1.136263 1.732250 21 1 0 -0.980323 0.064998 -0.240144 22 1 0 0.575415 0.904995 -0.309473 23 1 0 0.521423 -0.870714 -0.430006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466356 0.000000 3 C 2.376302 1.423767 0.000000 4 C 3.417893 2.417091 1.329774 0.000000 5 C 4.645235 3.777308 2.446201 1.479166 0.000000 6 O 5.022651 4.304896 2.881464 2.399801 1.209851 7 O 5.655301 4.742464 3.570867 2.327840 1.352351 8 C 6.933111 6.079452 4.807313 3.672508 2.374477 9 C 7.990039 7.100484 5.960999 4.701290 3.648004 10 H 8.947738 8.085285 6.884303 5.670499 4.489554 11 H 7.897571 7.129011 6.087994 4.803895 3.936536 12 H 8.163081 7.129242 6.088227 4.804212 3.936427 13 H 7.269917 6.317603 4.997229 3.994687 2.632306 14 H 6.971997 6.317420 4.997014 3.994380 2.632521 15 H 3.707198 2.668536 2.101702 1.082316 2.206133 16 H 2.746808 2.162930 1.094681 2.097648 2.649947 17 C 2.418735 1.466511 2.376728 3.410723 4.639852 18 H 2.730802 2.149546 2.693147 3.894032 4.905817 19 H 3.362486 2.101012 2.626379 3.340733 4.477472 20 H 2.642584 2.093106 3.314259 4.293836 5.617880 21 H 1.091377 2.092901 3.313831 4.298517 5.621534 22 H 1.090170 2.100798 2.624189 3.352255 4.485339 23 H 1.102892 2.149448 2.694244 3.902550 4.913529 6 7 8 9 10 6 O 0.000000 7 O 2.257115 0.000000 8 C 2.669227 1.446435 0.000000 9 C 4.151138 2.390145 1.513035 0.000000 10 H 4.776406 3.342961 2.143268 1.092362 0.000000 11 H 4.578302 2.654870 2.160437 1.091492 1.769956 12 H 4.578311 2.654886 2.160423 1.091492 1.769951 13 H 2.618990 2.070886 1.091417 2.173355 2.511788 14 H 2.618995 2.070919 1.091418 2.173336 2.511733 15 H 3.321393 2.482395 3.928430 4.642065 5.695143 16 H 2.590345 3.961429 4.976569 6.297948 7.115296 17 C 5.022559 5.645876 6.925244 7.978947 8.937639 18 H 5.023962 6.062077 7.222058 8.410994 9.302324 19 H 4.933460 5.355193 6.605196 7.581988 8.532969 20 H 6.069323 6.550738 7.882522 8.860044 9.852855 21 H 6.069219 6.557513 7.888244 8.868397 9.860489 22 H 4.931224 5.371076 6.617833 7.600999 8.549892 23 H 5.026488 6.073714 7.232586 8.424631 9.315195 11 12 13 14 15 11 H 0.000000 12 H 1.770831 0.000000 13 H 3.079580 2.522445 0.000000 14 H 2.522479 3.079557 1.762409 0.000000 15 H 4.601104 4.601758 4.390507 4.389905 0.000000 16 H 6.524484 6.524667 5.023397 5.023215 3.068854 17 C 8.151895 7.883637 6.964537 7.265468 3.694903 18 H 8.659993 8.388758 7.156596 7.471281 4.418538 19 H 7.846560 7.359373 6.550994 7.091503 3.532121 20 H 8.964497 8.723868 7.973912 8.235327 4.395568 21 H 8.734279 8.973184 8.238658 7.979126 4.404174 22 H 7.382114 7.867793 7.099851 6.560299 3.554178 23 H 8.407348 8.671286 7.475838 7.169577 4.431007 16 17 18 19 20 16 H 0.000000 17 C 2.755441 0.000000 18 H 2.615428 1.102886 0.000000 19 H 3.086240 1.090161 1.780568 0.000000 20 H 3.758520 1.091404 1.779458 1.769470 0.000000 21 H 3.752960 2.644092 3.059464 3.627063 2.396338 22 H 3.070520 3.362541 3.736098 4.183195 3.626957 23 H 2.607478 2.729313 2.578560 3.735745 3.054697 21 22 23 21 H 0.000000 22 H 1.769385 0.000000 23 H 1.779564 1.780615 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.514668 -0.137026 1.210993 2 7 0 -2.735985 -0.482214 0.017386 3 6 0 -1.507368 0.236901 -0.004630 4 6 0 -0.321742 -0.364995 0.012973 5 6 0 0.931996 0.419510 -0.011978 6 8 0 1.016874 1.625850 -0.047743 7 8 0 2.005801 -0.402196 0.012434 8 6 0 3.299940 0.243550 -0.007331 9 6 0 4.355475 -0.840007 0.024655 10 1 0 5.348719 -0.385556 0.010740 11 1 0 4.268614 -1.445608 0.928567 12 1 0 4.267995 -1.498431 -0.841475 13 1 0 3.368359 0.857212 -0.907291 14 1 0 3.369052 0.909849 0.854332 15 1 0 -0.247050 -1.444225 0.045996 16 1 0 -1.556498 1.329989 -0.037365 17 6 0 -3.504348 -0.229744 -1.205943 18 1 0 -3.775778 0.832154 -1.328652 19 1 0 -2.924098 -0.542266 -2.074326 20 1 0 -4.422917 -0.818346 -1.175246 21 1 0 -4.431375 -0.729208 1.219418 22 1 0 -2.940551 -0.378818 2.105642 23 1 0 -3.789680 0.930387 1.247999 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9191066 0.4559352 0.4469209 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5781643509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999504 -0.031495 -0.000365 -0.000048 Ang= -3.61 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) = -479.905070532 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0041 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 -0.000158279 0.000172278 0.000436126 2 7 -0.000433527 -0.000333040 -0.000363573 3 6 -0.000160426 0.000205010 0.000054550 4 6 0.000322093 -0.000115848 0.000152366 5 6 0.000005677 0.000091249 -0.000131974 6 8 -0.000020483 -0.000034002 0.000049913 7 8 0.000033339 -0.000013440 0.000049815 8 6 -0.000037584 -0.000017500 -0.000017960 9 6 -0.000017646 0.000014279 0.000006626 10 1 -0.000007703 -0.000001759 -0.000004198 11 1 0.000005965 -0.000003430 0.000001809 12 1 0.000007242 0.000000871 -0.000000092 13 1 -0.000004209 -0.000001081 0.000000387 14 1 -0.000009666 -0.000001889 -0.000008174 15 1 -0.000035385 0.000007439 -0.000005398 16 1 0.000308923 -0.000032874 0.000047956 17 6 0.000006663 0.000493692 -0.000024511 18 1 0.000027886 -0.000120878 -0.000063130 19 1 0.000057444 -0.000087103 -0.000018469 20 1 0.000006915 -0.000008212 0.000000494 21 1 0.000002116 -0.000024561 -0.000034128 22 1 0.000052903 -0.000069389 -0.000051852 23 1 0.000047743 -0.000119812 -0.000076585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493692 RMS 0.000139019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427881 RMS 0.000086762 Search for a saddle point. Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00647 0.00169 0.00325 0.00594 0.01052 Eigenvalues --- 0.01077 0.01682 0.02068 0.02310 0.02984 Eigenvalues --- 0.03745 0.05356 0.05600 0.05614 0.05830 Eigenvalues --- 0.06082 0.06727 0.06858 0.07233 0.07302 Eigenvalues --- 0.11341 0.13612 0.15737 0.15836 0.15947 Eigenvalues --- 0.15983 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16064 0.16236 0.16670 0.17028 Eigenvalues --- 0.21788 0.21937 0.22033 0.24860 0.24999 Eigenvalues --- 0.25002 0.25224 0.29407 0.29633 0.31050 Eigenvalues --- 0.32509 0.34067 0.34551 0.34786 0.34894 Eigenvalues --- 0.34895 0.34964 0.34964 0.35050 0.35083 Eigenvalues --- 0.35162 0.35721 0.37622 0.37745 0.38724 Eigenvalues --- 0.54329 0.59080 1.00235 Eigenvectors required to have negative eigenvalues: D8 D10 D7 D9 D12 1 0.48338 0.48203 0.47979 0.47844 -0.10624 D15 D11 D14 D13 D16 1 -0.10366 -0.10282 -0.10024 -0.09021 -0.08762 RFO step: Lambda0=1.816191358D-06 Lambda=-7.52769960D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00796929 RMS(Int)= 0.00003578 Iteration 2 RMS(Cart)= 0.00004101 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77101 -0.00027 0.00000 -0.00077 -0.00077 2.77024 R2 2.06240 0.00001 0.00000 0.00015 0.00015 2.06255 R3 2.06012 -0.00001 0.00000 -0.00013 -0.00013 2.05999 R4 2.08416 0.00015 0.00000 0.00047 0.00047 2.08464 R5 2.69053 0.00043 0.00000 0.00364 0.00364 2.69417 R6 2.77130 -0.00031 0.00000 -0.00126 -0.00126 2.77005 R7 2.51291 0.00010 0.00000 -0.00001 -0.00001 2.51290 R8 2.06865 0.00019 0.00000 0.00044 0.00044 2.06909 R9 2.79522 -0.00006 0.00000 -0.00010 -0.00010 2.79511 R10 2.04528 0.00002 0.00000 0.00005 0.00005 2.04533 R11 2.28629 -0.00000 0.00000 -0.00002 -0.00002 2.28627 R12 2.55557 -0.00001 0.00000 -0.00007 -0.00007 2.55551 R13 2.73337 -0.00007 0.00000 -0.00017 -0.00017 2.73320 R14 2.85922 0.00001 0.00000 0.00001 0.00001 2.85923 R15 2.06248 0.00000 0.00000 -0.00000 -0.00000 2.06248 R16 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R17 2.06427 -0.00001 0.00000 -0.00002 -0.00002 2.06425 R18 2.06262 -0.00000 0.00000 -0.00001 -0.00001 2.06261 R19 2.06262 -0.00000 0.00000 -0.00001 -0.00001 2.06261 R20 2.08415 0.00014 0.00000 0.00044 0.00044 2.08459 R21 2.06011 -0.00002 0.00000 -0.00010 -0.00010 2.06001 R22 2.06246 -0.00001 0.00000 0.00006 0.00006 2.06251 A1 1.90138 0.00005 0.00000 0.00033 0.00033 1.90171 A2 1.91361 0.00008 0.00000 0.00003 0.00003 1.91364 A3 1.96878 -0.00002 0.00000 -0.00039 -0.00039 1.96839 A4 1.89195 -0.00000 0.00000 0.00027 0.00027 1.89223 A5 1.89172 -0.00004 0.00000 -0.00005 -0.00005 1.89166 A6 1.89488 -0.00006 0.00000 -0.00017 -0.00017 1.89471 A7 1.93043 0.00009 0.00000 0.00079 0.00079 1.93122 A8 1.93934 -0.00014 0.00000 -0.00148 -0.00148 1.93787 A9 1.93080 0.00007 0.00000 0.00029 0.00029 1.93109 A10 2.14191 0.00015 0.00000 0.00039 0.00039 2.14231 A11 2.05565 0.00018 0.00000 0.00109 0.00109 2.05674 A12 2.08562 -0.00034 0.00000 -0.00148 -0.00148 2.08414 A13 2.11231 0.00006 0.00000 0.00020 0.00020 2.11251 A14 2.10979 -0.00006 0.00000 -0.00019 -0.00019 2.10960 A15 2.06108 -0.00000 0.00000 -0.00000 -0.00000 2.06108 A16 2.20036 0.00001 0.00000 0.00008 0.00008 2.20044 A17 1.92885 -0.00003 0.00000 -0.00026 -0.00026 1.92859 A18 2.15397 0.00002 0.00000 0.00018 0.00018 2.15415 A19 2.02519 -0.00000 0.00000 -0.00003 -0.00003 2.02516 A20 1.87986 -0.00001 0.00000 -0.00012 -0.00012 1.87974 A21 1.89481 0.00000 0.00000 0.00001 0.00001 1.89482 A22 1.89485 -0.00000 0.00000 -0.00003 -0.00003 1.89482 A23 1.95666 0.00000 0.00000 0.00004 0.00004 1.95670 A24 1.95663 0.00001 0.00000 0.00007 0.00007 1.95670 A25 1.87945 -0.00000 0.00000 0.00004 0.00004 1.87948 A26 1.91359 -0.00000 0.00000 -0.00005 -0.00005 1.91354 A27 1.93835 0.00000 0.00000 0.00001 0.00001 1.93836 A28 1.93833 0.00001 0.00000 0.00003 0.00003 1.93836 A29 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A30 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A31 1.89239 0.00000 0.00000 0.00001 0.00001 1.89240 A32 1.96873 -0.00002 0.00000 -0.00038 -0.00038 1.96835 A33 1.91373 0.00007 0.00000 -0.00002 -0.00002 1.91370 A34 1.90145 0.00001 0.00000 0.00002 0.00002 1.90147 A35 1.89483 -0.00005 0.00000 0.00001 0.00001 1.89484 A36 1.89153 -0.00002 0.00000 0.00013 0.00013 1.89166 A37 1.89206 0.00001 0.00000 0.00027 0.00027 1.89233 D1 -3.10552 0.00002 0.00000 0.01453 0.01453 -3.09099 D2 1.02613 -0.00004 0.00000 0.01464 0.01464 1.04076 D3 -1.03767 0.00009 0.00000 0.01508 0.01508 -1.02259 D4 3.09398 0.00003 0.00000 0.01518 0.01518 3.10916 D5 1.07627 0.00005 0.00000 0.01462 0.01462 1.09089 D6 -1.07527 -0.00001 0.00000 0.01473 0.01473 -1.06054 D7 2.07292 0.00008 0.00000 -0.00791 -0.00791 2.06500 D8 -1.06866 0.00006 0.00000 -0.00897 -0.00897 -1.07763 D9 -2.05379 0.00001 0.00000 -0.00904 -0.00904 -2.06283 D10 1.08782 -0.00000 0.00000 -0.01010 -0.01010 1.07772 D11 1.07860 -0.00001 0.00000 -0.00610 -0.00610 1.07249 D12 -3.09067 -0.00004 0.00000 -0.00636 -0.00636 -3.09703 D13 -1.02258 0.00003 0.00000 -0.00604 -0.00604 -1.02861 D14 -1.07273 -0.00007 0.00000 -0.00628 -0.00628 -1.07902 D15 1.04119 -0.00010 0.00000 -0.00654 -0.00654 1.03465 D16 3.10928 -0.00004 0.00000 -0.00622 -0.00622 3.10306 D17 3.14083 -0.00001 0.00000 -0.00007 -0.00007 3.14076 D18 -0.00075 -0.00001 0.00000 0.00017 0.00017 -0.00058 D19 -0.00078 0.00001 0.00000 0.00101 0.00100 0.00023 D20 3.14083 0.00001 0.00000 0.00124 0.00124 -3.14112 D21 0.00131 -0.00004 0.00000 0.00044 0.00044 0.00175 D22 -3.14158 0.00004 0.00000 -0.00017 -0.00017 3.14143 D23 -3.14030 -0.00004 0.00000 0.00021 0.00021 -3.14009 D24 -0.00000 0.00004 0.00000 -0.00041 -0.00041 -0.00041 D25 -3.14085 -0.00004 0.00000 -0.00002 -0.00002 -3.14087 D26 -0.00052 0.00004 0.00000 -0.00062 -0.00062 -0.00113 D27 -3.14138 0.00000 0.00000 -0.00014 -0.00014 -3.14152 D28 -1.01904 -0.00000 0.00000 -0.00016 -0.00016 -1.01920 D29 1.01947 -0.00000 0.00000 -0.00013 -0.00013 1.01934 D30 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D31 -1.05365 -0.00000 0.00000 -0.00004 -0.00004 -1.05369 D32 1.05372 0.00000 0.00000 0.00000 0.00000 1.05373 D33 1.05823 0.00000 0.00000 0.00003 0.00003 1.05826 D34 -3.13704 0.00000 0.00000 0.00001 0.00001 -3.13703 D35 -1.02966 0.00001 0.00000 0.00005 0.00005 -1.02962 D36 -1.05814 -0.00001 0.00000 -0.00009 -0.00009 -1.05823 D37 1.02978 -0.00001 0.00000 -0.00011 -0.00011 1.02966 D38 3.13715 -0.00000 0.00000 -0.00008 -0.00008 3.13708 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.036474 0.001800 NO RMS Displacement 0.007969 0.001200 NO Predicted change in Energy=-2.861620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067896 0.015072 0.057426 2 7 0 0.149020 -0.042697 1.519987 3 6 0 1.508868 -0.066493 1.947589 4 6 0 2.040674 0.886349 2.707562 5 6 0 3.456644 0.823120 3.130406 6 8 0 4.246010 -0.049368 2.848662 7 8 0 3.771602 1.894861 3.892595 8 6 0 5.134769 1.954018 4.372384 9 6 0 5.278384 3.215323 5.195658 10 1 0 6.299903 3.291800 5.574978 11 1 0 5.069017 4.102004 4.594572 12 1 0 4.596386 3.207266 6.047808 13 1 0 5.336121 1.055675 4.958582 14 1 0 5.806547 1.946160 3.512242 15 1 0 1.448333 1.731093 3.034678 16 1 0 2.129877 -0.910740 1.630676 17 6 0 -0.577152 -1.204259 2.041669 18 1 0 -0.166839 -2.162205 1.679930 19 1 0 -0.540615 -1.200327 3.131158 20 1 0 -1.621438 -1.137978 1.731338 21 1 0 -0.980783 0.084299 -0.237114 22 1 0 0.586364 0.903443 -0.303549 23 1 0 0.508456 -0.870992 -0.430138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465948 0.000000 3 C 2.378186 1.425692 0.000000 4 C 3.416752 2.419052 1.329768 0.000000 5 C 4.645402 3.779347 2.446283 1.479110 0.000000 6 O 5.025116 4.307058 2.881696 2.399788 1.209840 7 O 5.653280 4.744102 3.570704 2.327556 1.352317 8 C 6.931924 6.081178 4.807208 3.672190 2.374351 9 C 7.987003 7.101805 5.960665 4.700799 3.647827 10 H 8.945291 8.086728 6.884046 5.670036 4.489369 11 H 7.893029 7.130076 6.087491 4.803343 3.936319 12 H 8.159780 7.130392 6.087862 4.803704 3.936293 13 H 7.270377 6.319523 4.997320 3.994463 2.632251 14 H 6.971152 6.319196 4.996894 3.994059 2.632311 15 H 3.703291 2.669988 2.101605 1.082343 2.206104 16 H 2.753908 2.165535 1.094915 2.096942 2.648730 17 C 2.416625 1.465846 2.377991 3.415708 4.644042 18 H 2.725464 2.148875 2.696598 3.901643 4.913824 19 H 3.360849 2.100375 2.624270 3.346147 4.480225 20 H 2.642982 2.092566 3.315669 4.296740 5.620517 21 H 1.091455 2.092842 3.315725 4.294601 5.619324 22 H 1.090099 2.100413 2.619048 3.343964 4.476271 23 H 1.103142 2.149013 2.702153 3.909104 4.923342 6 7 8 9 10 6 O 0.000000 7 O 2.257185 0.000000 8 C 2.669302 1.446347 0.000000 9 C 4.151192 2.389976 1.513042 0.000000 10 H 4.776471 3.342776 2.143229 1.092352 0.000000 11 H 4.578147 2.654719 2.160448 1.091486 1.769945 12 H 4.578533 2.654735 2.160447 1.091488 1.769939 13 H 2.619394 2.070816 1.091416 2.173388 2.511787 14 H 2.618730 2.070821 1.091418 2.173389 2.511777 15 H 3.321392 2.482020 3.927972 4.641343 5.694441 16 H 2.589107 3.960169 4.975256 6.296554 7.113928 17 C 5.024729 5.651738 6.930583 7.985465 8.943864 18 H 5.030233 6.071819 7.231849 8.421912 9.313233 19 H 4.931154 5.362386 6.610636 7.590841 8.540734 20 H 6.071279 6.553932 7.885550 8.863424 9.856173 21 H 6.071182 6.551168 7.883102 8.859769 9.852759 22 H 4.923138 5.360623 6.607272 7.589540 8.538492 23 H 5.039336 6.081454 7.242076 8.432068 9.323685 11 12 13 14 15 11 H 0.000000 12 H 1.770827 0.000000 13 H 3.079605 2.522492 0.000000 14 H 2.522509 3.079606 1.762431 0.000000 15 H 4.600417 4.600900 4.390045 4.389573 0.000000 16 H 6.523099 6.523243 5.022126 5.021959 3.068388 17 C 8.158000 7.891527 6.970113 7.269067 3.702020 18 H 8.668889 8.402255 7.168464 7.477791 4.427403 19 H 7.856478 7.370380 6.554772 7.094509 3.543789 20 H 8.967592 8.727795 7.977145 8.237626 4.399291 21 H 8.722799 8.964262 8.236632 7.974462 4.395129 22 H 7.369976 7.856692 7.090373 6.549643 3.545667 23 H 8.412913 8.677969 7.487102 7.179726 4.433866 16 17 18 19 20 16 H 0.000000 17 C 2.753738 0.000000 18 H 2.616007 1.103120 0.000000 19 H 3.076822 1.090109 1.780725 0.000000 20 H 3.759539 1.091436 1.779760 1.769622 0.000000 21 H 3.762306 2.648802 3.063388 3.631703 2.403997 22 H 3.068373 3.360986 3.728230 4.182480 3.630779 23 H 2.622506 2.720192 2.564302 3.727176 3.046262 21 22 23 21 H 0.000000 22 H 1.769565 0.000000 23 H 1.779796 1.780650 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.511947 -0.179431 1.208415 2 7 0 -2.737055 -0.482876 0.001574 3 6 0 -1.506603 0.237251 -0.000197 4 6 0 -0.320890 -0.364717 0.001345 5 6 0 0.932836 0.420094 -0.001640 6 8 0 1.017861 1.626941 -0.003876 7 8 0 2.006362 -0.402278 0.000868 8 6 0 3.300601 0.243372 -0.000717 9 6 0 4.355710 -0.841078 0.002425 10 1 0 5.349102 -0.386761 0.001333 11 1 0 4.268177 -1.470907 0.889553 12 1 0 4.268462 -1.475758 -0.881268 13 1 0 3.369668 0.881173 -0.883683 14 1 0 3.369410 0.886030 0.878742 15 1 0 -0.246242 -1.444478 0.004591 16 1 0 -1.554290 1.331120 -0.003947 17 6 0 -3.510361 -0.187646 -1.208195 18 1 0 -3.787338 0.877089 -1.288799 19 1 0 -2.931346 -0.463363 -2.089704 20 1 0 -4.425946 -0.781630 -1.197269 21 1 0 -4.421632 -0.782543 1.206724 22 1 0 -2.929149 -0.437711 2.092696 23 1 0 -3.799347 0.883503 1.275466 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9202982 0.4557285 0.4466814 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5215162857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999885 -0.015155 -0.000183 -0.000001 Ang= -1.74 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) = -479.905070048 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0041 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 0.000058398 0.000172916 0.000180765 2 7 0.000798201 -0.000133774 0.000054221 3 6 -0.000891990 -0.000102367 -0.000234990 4 6 -0.000005993 -0.000052487 0.000059936 5 6 0.000029866 0.000155578 -0.000249339 6 8 -0.000028885 -0.000048245 0.000097058 7 8 0.000010775 -0.000062907 0.000065615 8 6 -0.000014917 0.000006597 -0.000003069 9 6 0.000005740 0.000006174 0.000010266 10 1 -0.000001784 0.000004966 0.000001126 11 1 0.000005105 -0.000003352 -0.000001561 12 1 0.000004529 -0.000003332 -0.000000800 13 1 0.000001739 0.000000181 0.000003507 14 1 -0.000001637 0.000001224 -0.000002007 15 1 -0.000009241 0.000012420 0.000011583 16 1 0.000042865 0.000022828 0.000003653 17 6 0.000040677 0.000276806 0.000143560 18 1 -0.000037175 -0.000042951 -0.000003256 19 1 -0.000026132 -0.000111450 0.000024752 20 1 0.000005939 -0.000046297 -0.000000194 21 1 0.000011767 -0.000064584 -0.000017676 22 1 -0.000025421 -0.000007916 -0.000094476 23 1 0.000027575 0.000019971 -0.000048673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891990 RMS 0.000163256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886611 RMS 0.000098982 Search for a saddle point. Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00486 0.00113 0.00344 0.00594 0.01051 Eigenvalues --- 0.01077 0.01714 0.02069 0.02310 0.02984 Eigenvalues --- 0.03624 0.05357 0.05600 0.05614 0.05831 Eigenvalues --- 0.06285 0.06727 0.06822 0.07207 0.07302 Eigenvalues --- 0.11341 0.13613 0.15430 0.15793 0.15948 Eigenvalues --- 0.15983 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16065 0.16247 0.16619 0.16976 Eigenvalues --- 0.21730 0.21937 0.22025 0.24988 0.24999 Eigenvalues --- 0.25005 0.25602 0.29392 0.29633 0.31049 Eigenvalues --- 0.32510 0.33940 0.34551 0.34790 0.34894 Eigenvalues --- 0.34895 0.34963 0.34964 0.35051 0.35088 Eigenvalues --- 0.35157 0.35719 0.37623 0.37745 0.38727 Eigenvalues --- 0.54330 0.59079 1.00235 Eigenvectors required to have negative eigenvalues: D7 D9 D8 D10 D18 1 -0.50260 -0.50058 -0.49114 -0.48913 0.05288 D17 D20 D6 D4 D5 1 0.04339 0.04125 0.03709 0.03457 0.03192 RFO step: Lambda0=1.274355387D-07 Lambda=-1.04884942D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00884168 RMS(Int)= 0.00009095 Iteration 2 RMS(Cart)= 0.00009537 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77024 -0.00002 0.00000 -0.00019 -0.00019 2.77005 R2 2.06255 -0.00001 0.00000 0.00006 0.00006 2.06261 R3 2.05999 0.00001 0.00000 0.00003 0.00003 2.06002 R4 2.08464 0.00002 0.00000 0.00009 0.00009 2.08472 R5 2.69417 -0.00089 0.00000 -0.00515 -0.00515 2.68901 R6 2.77005 0.00001 0.00000 0.00005 0.00005 2.77010 R7 2.51290 0.00001 0.00000 -0.00004 -0.00004 2.51286 R8 2.06909 0.00001 0.00000 -0.00002 -0.00002 2.06907 R9 2.79511 -0.00002 0.00000 0.00008 0.00008 2.79519 R10 2.04533 0.00002 0.00000 0.00004 0.00004 2.04537 R11 2.28627 -0.00001 0.00000 -0.00002 -0.00002 2.28625 R12 2.55551 0.00001 0.00000 -0.00000 -0.00000 2.55551 R13 2.73320 0.00000 0.00000 0.00002 0.00002 2.73322 R14 2.85923 0.00001 0.00000 0.00005 0.00005 2.85928 R15 2.06248 0.00000 0.00000 0.00001 0.00001 2.06248 R16 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R17 2.06425 -0.00000 0.00000 0.00001 0.00001 2.06425 R18 2.06261 -0.00000 0.00000 -0.00001 -0.00001 2.06260 R19 2.06261 -0.00000 0.00000 -0.00001 -0.00001 2.06260 R20 2.08459 0.00002 0.00000 0.00008 0.00008 2.08468 R21 2.06001 0.00002 0.00000 0.00003 0.00003 2.06004 R22 2.06251 -0.00001 0.00000 0.00007 0.00007 2.06258 A1 1.90171 -0.00000 0.00000 0.00041 0.00040 1.90211 A2 1.91364 0.00014 0.00000 0.00125 0.00125 1.91489 A3 1.96839 0.00003 0.00000 0.00008 0.00008 1.96847 A4 1.89223 -0.00004 0.00000 0.00015 0.00015 1.89237 A5 1.89166 -0.00004 0.00000 -0.00102 -0.00102 1.89065 A6 1.89471 -0.00008 0.00000 -0.00088 -0.00088 1.89383 A7 1.93122 -0.00005 0.00000 -0.00059 -0.00059 1.93063 A8 1.93787 0.00015 0.00000 0.00094 0.00094 1.93881 A9 1.93109 -0.00005 0.00000 -0.00039 -0.00039 1.93070 A10 2.14231 -0.00005 0.00000 -0.00034 -0.00034 2.14197 A11 2.05674 0.00007 0.00000 0.00035 0.00035 2.05709 A12 2.08414 -0.00002 0.00000 -0.00001 -0.00001 2.08413 A13 2.11251 -0.00000 0.00000 -0.00005 -0.00005 2.11246 A14 2.10960 0.00000 0.00000 0.00014 0.00014 2.10974 A15 2.06108 -0.00000 0.00000 -0.00010 -0.00010 2.06098 A16 2.20044 -0.00001 0.00000 -0.00003 -0.00004 2.20040 A17 1.92859 0.00003 0.00000 0.00017 0.00016 1.92875 A18 2.15415 -0.00002 0.00000 -0.00013 -0.00013 2.15402 A19 2.02516 0.00002 0.00000 0.00017 0.00017 2.02532 A20 1.87974 0.00002 0.00000 0.00010 0.00010 1.87984 A21 1.89482 -0.00000 0.00000 0.00003 0.00003 1.89485 A22 1.89482 -0.00001 0.00000 -0.00005 -0.00005 1.89477 A23 1.95670 -0.00001 0.00000 -0.00007 -0.00007 1.95663 A24 1.95670 -0.00000 0.00000 -0.00003 -0.00003 1.95667 A25 1.87948 0.00000 0.00000 0.00002 0.00002 1.87950 A26 1.91354 0.00001 0.00000 0.00005 0.00005 1.91358 A27 1.93836 -0.00000 0.00000 -0.00003 -0.00003 1.93833 A28 1.93836 -0.00000 0.00000 0.00000 0.00000 1.93836 A29 1.88992 -0.00000 0.00000 -0.00006 -0.00006 1.88986 A30 1.88991 -0.00000 0.00000 -0.00005 -0.00005 1.88986 A31 1.89240 0.00000 0.00000 0.00009 0.00009 1.89250 A32 1.96835 0.00002 0.00000 0.00003 0.00003 1.96838 A33 1.91370 0.00015 0.00000 0.00135 0.00135 1.91506 A34 1.90147 0.00002 0.00000 0.00044 0.00044 1.90191 A35 1.89484 -0.00009 0.00000 -0.00083 -0.00083 1.89401 A36 1.89166 -0.00006 0.00000 -0.00119 -0.00119 1.89047 A37 1.89233 -0.00005 0.00000 0.00018 0.00018 1.89251 D1 -3.09099 -0.00006 0.00000 -0.00834 -0.00834 -3.09933 D2 1.04076 -0.00006 0.00000 -0.00809 -0.00809 1.03267 D3 -1.02259 -0.00002 0.00000 -0.00720 -0.00720 -1.02979 D4 3.10916 -0.00003 0.00000 -0.00695 -0.00695 3.10221 D5 1.09089 -0.00002 0.00000 -0.00739 -0.00739 1.08351 D6 -1.06054 -0.00002 0.00000 -0.00714 -0.00714 -1.06768 D7 2.06500 -0.00007 0.00000 0.00126 0.00126 2.06626 D8 -1.07763 -0.00004 0.00000 0.00410 0.00410 -1.07353 D9 -2.06283 0.00005 0.00000 0.00178 0.00178 -2.06106 D10 1.07772 0.00008 0.00000 0.00462 0.00462 1.08234 D11 1.07249 -0.00003 0.00000 -0.02515 -0.02515 1.04734 D12 -3.09703 -0.00002 0.00000 -0.02524 -0.02524 -3.12226 D13 -1.02861 0.00002 0.00000 -0.02397 -0.02397 -1.05258 D14 -1.07902 -0.00004 0.00000 -0.02479 -0.02479 -1.10381 D15 1.03465 -0.00003 0.00000 -0.02487 -0.02487 1.00978 D16 3.10306 0.00002 0.00000 -0.02360 -0.02360 3.07946 D17 3.14076 0.00003 0.00000 0.00171 0.00171 -3.14071 D18 -0.00058 0.00002 0.00000 0.00119 0.00119 0.00062 D19 0.00023 0.00000 0.00000 -0.00117 -0.00117 -0.00095 D20 -3.14112 -0.00001 0.00000 -0.00169 -0.00169 3.14038 D21 0.00175 -0.00007 0.00000 -0.00407 -0.00407 -0.00232 D22 3.14143 0.00006 0.00000 0.00186 0.00186 -3.13990 D23 -3.14009 -0.00007 0.00000 -0.00356 -0.00356 3.13953 D24 -0.00041 0.00007 0.00000 0.00236 0.00236 0.00195 D25 -3.14087 -0.00006 0.00000 -0.00283 -0.00283 3.13949 D26 -0.00113 0.00007 0.00000 0.00291 0.00291 0.00178 D27 -3.14152 0.00000 0.00000 0.00003 0.00003 -3.14150 D28 -1.01920 0.00000 0.00000 0.00002 0.00002 -1.01918 D29 1.01934 -0.00000 0.00000 0.00004 0.00004 1.01938 D30 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14154 D31 -1.05369 0.00000 0.00000 -0.00003 -0.00003 -1.05371 D32 1.05373 0.00000 0.00000 0.00007 0.00007 1.05380 D33 1.05826 -0.00000 0.00000 -0.00002 -0.00002 1.05824 D34 -3.13703 -0.00000 0.00000 -0.00009 -0.00009 -3.13712 D35 -1.02962 -0.00000 0.00000 0.00001 0.00001 -1.02961 D36 -1.05823 0.00000 0.00000 0.00002 0.00002 -1.05821 D37 1.02966 -0.00000 0.00000 -0.00005 -0.00005 1.02962 D38 3.13708 0.00000 0.00000 0.00005 0.00005 3.13713 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.043636 0.001800 NO RMS Displacement 0.008843 0.001200 NO Predicted change in Energy=-5.202046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070899 0.012657 0.056655 2 7 0 0.150773 -0.041839 1.519311 3 6 0 1.507900 -0.066199 1.946443 4 6 0 2.039880 0.887259 2.705486 5 6 0 3.456272 0.824839 3.127178 6 8 0 4.244672 -0.049474 2.848443 7 8 0 3.770998 1.895823 3.890526 8 6 0 5.133502 1.953807 4.372368 9 6 0 5.276842 3.214470 5.196718 10 1 0 6.297877 3.290028 5.577532 11 1 0 5.068981 4.101685 4.595906 12 1 0 4.593682 3.206288 6.047929 13 1 0 5.333458 1.054966 4.958284 14 1 0 5.806497 1.946099 3.513175 15 1 0 1.447657 1.732211 3.032349 16 1 0 2.129343 -0.909741 1.628538 17 6 0 -0.576592 -1.201173 2.044354 18 1 0 -0.183000 -2.159658 1.665726 19 1 0 -0.519436 -1.209224 3.132951 20 1 0 -1.625929 -1.122773 1.754429 21 1 0 -0.977821 0.073873 -0.239618 22 1 0 0.584134 0.903097 -0.306740 23 1 0 0.517454 -0.871595 -0.428844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465848 0.000000 3 C 2.375392 1.422965 0.000000 4 C 3.414398 2.416394 1.329748 0.000000 5 C 4.642036 3.776598 2.446270 1.479151 0.000000 6 O 5.021784 4.304260 2.881632 2.399794 1.209830 7 O 5.651160 4.741648 3.570798 2.327723 1.352316 8 C 6.929891 6.078662 4.807341 3.672400 2.374483 9 C 7.985844 7.099540 5.960873 4.701072 3.647987 10 H 8.944076 8.084391 6.884253 5.670317 4.489556 11 H 7.893400 7.129025 6.088695 4.804340 3.936459 12 H 8.157831 7.127282 6.087151 4.803304 3.936469 13 H 7.266835 6.315833 4.996308 3.993856 2.632439 14 H 6.970137 6.317801 4.998192 3.995111 2.632447 15 H 3.702308 2.668042 2.101690 1.082364 2.206094 16 H 2.749331 2.163313 1.094905 2.096909 2.648666 17 C 2.417349 1.465873 2.375471 3.412413 4.641252 18 H 2.715240 2.148953 2.705646 3.912288 4.928221 19 H 3.362303 2.101381 2.612356 3.335875 4.465837 20 H 2.655346 2.092933 3.312719 4.287527 5.613056 21 H 1.091485 2.093071 3.313200 4.294386 5.617869 22 H 1.090114 2.101230 2.621013 3.345587 4.477398 23 H 1.103187 2.149013 2.696597 3.903251 4.915265 6 7 8 9 10 6 O 0.000000 7 O 2.257097 0.000000 8 C 2.669364 1.446358 0.000000 9 C 4.151278 2.390091 1.513067 0.000000 10 H 4.776594 3.342890 2.143286 1.092355 0.000000 11 H 4.578781 2.654835 2.160442 1.091481 1.769904 12 H 4.578046 2.654904 2.160468 1.091483 1.769906 13 H 2.618525 2.070852 1.091419 2.173365 2.511787 14 H 2.619824 2.070792 1.091418 2.173388 2.511806 15 H 3.321372 2.482166 3.928130 4.641578 5.694680 16 H 2.588985 3.960153 4.975288 6.296649 7.114021 17 C 5.021708 5.648121 6.926667 7.981102 8.939382 18 H 5.045391 6.085291 7.246496 8.435582 9.327544 19 H 4.911485 5.350053 6.595198 7.577932 8.526137 20 H 6.067355 6.542297 7.874571 8.849253 9.842542 21 H 6.068424 6.552013 7.883707 8.862162 9.854881 22 H 4.925658 5.362709 6.610204 7.592892 8.542187 23 H 5.030770 6.074628 7.234807 8.425833 9.317132 11 12 13 14 15 11 H 0.000000 12 H 1.770880 0.000000 13 H 3.079572 2.522455 0.000000 14 H 2.522456 3.079606 1.762448 0.000000 15 H 4.601424 4.600445 4.389457 4.390493 0.000000 16 H 6.523890 6.522705 5.021318 5.022862 3.068435 17 C 8.154950 7.885813 6.964900 7.266814 3.698440 18 H 8.681801 8.415092 7.183735 7.492956 4.435465 19 H 7.847063 7.357841 6.535653 7.079411 3.540003 20 H 8.954930 8.709677 7.964942 8.231168 4.385310 21 H 8.727507 8.965875 8.234863 7.975943 4.397590 22 H 7.374331 7.858943 7.092223 6.553830 3.547199 23 H 8.408212 8.671410 7.478414 7.173067 4.430005 16 17 18 19 20 16 H 0.000000 17 C 2.753165 0.000000 18 H 2.628803 1.103163 0.000000 19 H 3.060879 1.090126 1.780242 0.000000 20 H 3.763416 1.091473 1.779058 1.769780 0.000000 21 H 3.756590 2.646367 3.041503 3.637400 2.414173 22 H 3.069096 3.361976 3.722847 4.184644 3.638261 23 H 2.613898 2.724384 2.556750 3.724986 3.069831 21 22 23 21 H 0.000000 22 H 1.769695 0.000000 23 H 1.779203 1.780136 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.511020 -0.164518 1.209229 2 7 0 -2.735396 -0.482672 0.006774 3 6 0 -1.507629 0.236587 -0.002392 4 6 0 -0.321862 -0.365169 0.006266 5 6 0 0.931768 0.419828 -0.002657 6 8 0 1.016547 1.626557 -0.020199 7 8 0 2.005567 -0.402139 0.006564 8 6 0 3.299707 0.243658 -0.003527 9 6 0 4.355122 -0.840461 0.008974 10 1 0 5.348415 -0.385977 0.001815 11 1 0 4.269094 -1.461267 0.902579 12 1 0 4.266742 -1.484024 -0.868153 13 1 0 3.367359 0.872514 -0.892999 14 1 0 3.369701 0.895165 0.869302 15 1 0 -0.246925 -1.444844 0.020309 16 1 0 -1.555435 1.330370 -0.015441 17 6 0 -3.506851 -0.202646 -1.207816 18 1 0 -3.805403 0.856198 -1.289572 19 1 0 -2.917611 -0.465092 -2.086618 20 1 0 -4.410702 -0.814482 -1.203029 21 1 0 -4.424853 -0.761383 1.210519 22 1 0 -2.932590 -0.418138 2.097735 23 1 0 -3.792344 0.900643 1.266758 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9203063 0.4560490 0.4470160 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.6384900762 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.29D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999987 0.005088 0.000061 -0.000076 Ang= 0.58 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) = -479.905064166 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0041 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 -0.000265588 0.000041079 0.000005052 2 7 -0.000483844 -0.000247313 -0.000186538 3 6 0.000641672 0.000148413 0.000019460 4 6 0.000337072 0.000120501 0.000008565 5 6 -0.000241059 -0.000288666 0.000478491 6 8 0.000092377 0.000086156 -0.000191674 7 8 0.000061553 0.000113005 -0.000102175 8 6 -0.000015625 -0.000002507 -0.000021803 9 6 0.000003283 0.000001654 -0.000008103 10 1 -0.000001187 -0.000004461 -0.000001600 11 1 -0.000003537 0.000002209 0.000003025 12 1 -0.000002475 0.000000949 -0.000002822 13 1 -0.000007742 -0.000005344 -0.000005314 14 1 0.000009432 0.000000653 0.000005294 15 1 -0.000014493 -0.000003842 -0.000016855 16 1 0.000138985 -0.000028692 0.000059611 17 6 -0.000279020 -0.000020222 -0.000165962 18 1 0.000126902 -0.000016320 0.000072366 19 1 -0.000071219 0.000120641 -0.000048299 20 1 -0.000022984 -0.000021330 -0.000028284 21 1 0.000006094 0.000006631 0.000024088 22 1 -0.000033219 0.000037796 0.000048965 23 1 0.000024623 -0.000040990 0.000054512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641672 RMS 0.000152376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015476 RMS 0.000126380 Search for a saddle point. Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00447 0.00161 0.00374 0.00594 0.01051 Eigenvalues --- 0.01077 0.01748 0.02070 0.02310 0.02984 Eigenvalues --- 0.03531 0.05357 0.05601 0.05615 0.05831 Eigenvalues --- 0.06404 0.06730 0.06824 0.07262 0.07305 Eigenvalues --- 0.11341 0.13613 0.15258 0.15820 0.15949 Eigenvalues --- 0.15984 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16066 0.16305 0.16554 0.17000 Eigenvalues --- 0.21592 0.21936 0.22018 0.24634 0.24997 Eigenvalues --- 0.25001 0.25117 0.29437 0.29635 0.31049 Eigenvalues --- 0.32503 0.34096 0.34551 0.34793 0.34894 Eigenvalues --- 0.34895 0.34964 0.34964 0.35051 0.35098 Eigenvalues --- 0.35134 0.35720 0.37634 0.37745 0.38727 Eigenvalues --- 0.54330 0.59072 1.00235 Eigenvectors required to have negative eigenvalues: D8 D10 D7 D9 D20 1 -0.50050 -0.49673 -0.49520 -0.49143 0.04745 D18 D16 D19 D14 D15 1 0.04206 -0.03979 0.03536 -0.03140 -0.03088 RFO step: Lambda0=1.715135679D-07 Lambda=-1.93185390D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01037205 RMS(Int)= 0.00013122 Iteration 2 RMS(Cart)= 0.00013690 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77005 -0.00012 0.00000 0.00007 0.00007 2.77012 R2 2.06261 -0.00001 0.00000 -0.00014 -0.00014 2.06247 R3 2.06002 -0.00000 0.00000 0.00008 0.00008 2.06010 R4 2.08472 0.00002 0.00000 -0.00004 -0.00004 2.08468 R5 2.68901 0.00102 0.00000 0.00048 0.00048 2.68950 R6 2.77010 0.00001 0.00000 -0.00019 -0.00019 2.76991 R7 2.51286 0.00019 0.00000 0.00012 0.00012 2.51298 R8 2.06907 0.00008 0.00000 0.00015 0.00015 2.06922 R9 2.79519 -0.00005 0.00000 -0.00017 -0.00017 2.79503 R10 2.04537 -0.00000 0.00000 0.00002 0.00002 2.04539 R11 2.28625 0.00004 0.00000 0.00001 0.00001 2.28626 R12 2.55551 0.00002 0.00000 0.00002 0.00002 2.55553 R13 2.73322 -0.00003 0.00000 -0.00006 -0.00006 2.73316 R14 2.85928 -0.00000 0.00000 0.00001 0.00001 2.85929 R15 2.06248 0.00000 0.00000 0.00000 0.00000 2.06248 R16 2.06248 0.00000 0.00000 0.00001 0.00001 2.06249 R17 2.06425 -0.00000 0.00000 -0.00002 -0.00002 2.06423 R18 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R19 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06261 R20 2.08468 0.00003 0.00000 0.00000 0.00000 2.08468 R21 2.06004 -0.00005 0.00000 0.00012 0.00012 2.06016 R22 2.06258 0.00003 0.00000 -0.00017 -0.00017 2.06242 A1 1.90211 -0.00001 0.00000 -0.00040 -0.00040 1.90171 A2 1.91489 -0.00005 0.00000 -0.00016 -0.00016 1.91473 A3 1.96847 -0.00008 0.00000 0.00012 0.00012 1.96859 A4 1.89237 0.00001 0.00000 -0.00015 -0.00015 1.89222 A5 1.89065 0.00005 0.00000 0.00046 0.00046 1.89111 A6 1.89383 0.00008 0.00000 0.00013 0.00013 1.89396 A7 1.93063 0.00011 0.00000 0.00066 0.00066 1.93129 A8 1.93881 -0.00021 0.00000 0.00050 0.00050 1.93931 A9 1.93070 0.00018 0.00000 0.00045 0.00044 1.93115 A10 2.14197 0.00016 0.00000 0.00028 0.00028 2.14225 A11 2.05709 0.00005 0.00000 0.00024 0.00024 2.05733 A12 2.08413 -0.00021 0.00000 -0.00052 -0.00052 2.08360 A13 2.11246 0.00004 0.00000 0.00012 0.00012 2.11258 A14 2.10974 -0.00004 0.00000 -0.00028 -0.00028 2.10947 A15 2.06098 0.00000 0.00000 0.00016 0.00016 2.06114 A16 2.20040 0.00001 0.00000 -0.00000 -0.00000 2.20040 A17 1.92875 -0.00001 0.00000 -0.00003 -0.00003 1.92872 A18 2.15402 -0.00000 0.00000 0.00004 0.00004 2.15407 A19 2.02532 -0.00003 0.00000 -0.00005 -0.00005 2.02527 A20 1.87984 -0.00001 0.00000 -0.00003 -0.00003 1.87981 A21 1.89485 -0.00001 0.00000 -0.00005 -0.00005 1.89480 A22 1.89477 0.00001 0.00000 0.00002 0.00002 1.89479 A23 1.95663 0.00001 0.00000 0.00005 0.00005 1.95668 A24 1.95667 -0.00001 0.00000 0.00002 0.00002 1.95669 A25 1.87950 -0.00000 0.00000 -0.00001 -0.00001 1.87949 A26 1.91358 -0.00001 0.00000 -0.00001 -0.00001 1.91358 A27 1.93833 0.00001 0.00000 0.00002 0.00002 1.93835 A28 1.93836 -0.00000 0.00000 -0.00001 -0.00001 1.93835 A29 1.88986 0.00000 0.00000 0.00003 0.00003 1.88990 A30 1.88986 0.00000 0.00000 0.00003 0.00003 1.88989 A31 1.89250 -0.00000 0.00000 -0.00006 -0.00006 1.89243 A32 1.96838 -0.00003 0.00000 0.00009 0.00009 1.96847 A33 1.91506 -0.00011 0.00000 -0.00014 -0.00014 1.91492 A34 1.90191 0.00005 0.00000 -0.00029 -0.00029 1.90161 A35 1.89401 0.00005 0.00000 0.00010 0.00010 1.89411 A36 1.89047 0.00005 0.00000 0.00046 0.00046 1.89093 A37 1.89251 -0.00001 0.00000 -0.00023 -0.00023 1.89228 D1 -3.09933 0.00007 0.00000 0.00037 0.00037 -3.09895 D2 1.03267 -0.00008 0.00000 -0.00102 -0.00102 1.03165 D3 -1.02979 0.00005 0.00000 -0.00015 -0.00015 -1.02994 D4 3.10221 -0.00010 0.00000 -0.00154 -0.00154 3.10067 D5 1.08351 0.00006 0.00000 -0.00002 -0.00002 1.08349 D6 -1.06768 -0.00009 0.00000 -0.00141 -0.00141 -1.06909 D7 2.06626 0.00008 0.00000 -0.00569 -0.00569 2.06056 D8 -1.07353 0.00002 0.00000 -0.00716 -0.00716 -1.08069 D9 -2.06106 0.00000 0.00000 -0.00427 -0.00427 -2.06533 D10 1.08234 -0.00006 0.00000 -0.00574 -0.00574 1.07660 D11 1.04734 0.00019 0.00000 0.03076 0.03076 1.07810 D12 -3.12226 0.00015 0.00000 0.03086 0.03086 -3.09141 D13 -1.05258 0.00011 0.00000 0.03032 0.03032 -1.02226 D14 -1.10381 0.00007 0.00000 0.02925 0.02925 -1.07456 D15 1.00978 0.00004 0.00000 0.02934 0.02934 1.03912 D16 3.07946 -0.00000 0.00000 0.02881 0.02881 3.10827 D17 -3.14071 -0.00006 0.00000 -0.00038 -0.00038 -3.14109 D18 0.00062 -0.00005 0.00000 -0.00002 -0.00002 0.00060 D19 -0.00095 -0.00000 0.00000 0.00110 0.00110 0.00016 D20 3.14038 0.00001 0.00000 0.00147 0.00147 -3.14134 D21 -0.00232 0.00015 0.00000 0.00233 0.00233 0.00001 D22 -3.13990 -0.00013 0.00000 -0.00031 -0.00031 -3.14021 D23 3.13953 0.00013 0.00000 0.00198 0.00198 3.14151 D24 0.00195 -0.00015 0.00000 -0.00067 -0.00067 0.00128 D25 3.13949 0.00014 0.00000 0.00126 0.00126 3.14075 D26 0.00178 -0.00013 0.00000 -0.00130 -0.00130 0.00048 D27 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D28 -1.01918 0.00000 0.00000 0.00001 0.00001 -1.01917 D29 1.01938 0.00000 0.00000 -0.00003 -0.00003 1.01935 D30 -3.14154 -0.00001 0.00000 -0.00003 -0.00003 -3.14156 D31 -1.05371 -0.00000 0.00000 0.00002 0.00002 -1.05369 D32 1.05380 -0.00001 0.00000 -0.00005 -0.00005 1.05375 D33 1.05824 0.00000 0.00000 0.00003 0.00003 1.05826 D34 -3.13712 0.00000 0.00000 0.00008 0.00008 -3.13705 D35 -1.02961 0.00000 0.00000 0.00000 0.00000 -1.02961 D36 -1.05821 0.00000 0.00000 -0.00001 -0.00001 -1.05822 D37 1.02962 0.00000 0.00000 0.00004 0.00004 1.02966 D38 3.13713 0.00000 0.00000 -0.00003 -0.00003 3.13710 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.051474 0.001800 NO RMS Displacement 0.010372 0.001200 NO Predicted change in Energy=-9.626790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069463 0.017555 0.058893 2 7 0 0.150087 -0.043303 1.521294 3 6 0 1.507405 -0.067734 1.948665 4 6 0 2.040011 0.886157 2.706833 5 6 0 3.456150 0.823192 3.128988 6 8 0 4.244613 -0.050861 2.849588 7 8 0 3.771488 1.895030 3.890908 8 6 0 5.134317 1.953399 4.371681 9 6 0 5.278360 3.214983 5.194503 10 1 0 6.299657 3.290858 5.574517 11 1 0 5.070130 4.101547 4.592855 12 1 0 4.595764 3.207840 6.046178 13 1 0 5.334549 1.055170 4.958442 14 1 0 5.806705 1.944626 3.512018 15 1 0 1.448071 1.731676 3.032775 16 1 0 2.128442 -0.912497 1.632949 17 6 0 -0.576798 -1.204621 2.042317 18 1 0 -0.164059 -2.162898 1.684098 19 1 0 -0.545287 -1.199666 3.132042 20 1 0 -1.619737 -1.140647 1.727191 21 1 0 -0.979508 0.079016 -0.236173 22 1 0 0.581242 0.910455 -0.300629 23 1 0 0.516977 -0.863853 -0.430832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465886 0.000000 3 C 2.376172 1.423220 0.000000 4 C 3.413080 2.416859 1.329810 0.000000 5 C 4.641571 3.776975 2.446327 1.479064 0.000000 6 O 5.022403 4.304597 2.881710 2.399719 1.209838 7 O 5.649269 4.742019 3.570828 2.327632 1.352329 8 C 6.928231 6.078986 4.807335 3.672255 2.374426 9 C 7.983147 7.099864 5.960855 4.700940 3.647940 10 H 8.941585 8.084705 6.884229 5.670166 4.489490 11 H 7.889390 7.128891 6.088321 4.803898 3.936426 12 H 8.155545 7.128012 6.087443 4.803469 3.936403 13 H 7.266591 6.316586 4.996668 3.994031 2.632318 14 H 6.968043 6.317607 4.997763 3.994579 2.632382 15 H 3.699019 2.668311 2.101592 1.082374 2.206123 16 H 2.753551 2.163759 1.094984 2.096713 2.648313 17 C 2.417714 1.465772 2.375960 3.414765 4.643010 18 H 2.729506 2.148925 2.693233 3.898801 4.910230 19 H 3.362111 2.101245 2.625871 3.348914 4.483688 20 H 2.641600 2.092567 3.313490 4.296672 5.620172 21 H 1.091413 2.092758 3.313577 4.293047 5.617220 22 H 1.090157 2.101178 2.621823 3.342666 4.476045 23 H 1.103168 2.149118 2.697547 3.902192 4.914995 6 7 8 9 10 6 O 0.000000 7 O 2.257141 0.000000 8 C 2.669345 1.446324 0.000000 9 C 4.151265 2.390042 1.513070 0.000000 10 H 4.776561 3.342830 2.143275 1.092344 0.000000 11 H 4.578532 2.654792 2.160458 1.091484 1.769919 12 H 4.578279 2.654825 2.160464 1.091485 1.769918 13 H 2.618879 2.070785 1.091420 2.173402 2.511829 14 H 2.619335 2.070778 1.091421 2.173410 2.511820 15 H 3.321392 2.482206 3.928135 4.641593 5.694681 16 H 2.588592 3.959822 4.974867 6.296249 7.113592 17 C 5.022833 5.650904 6.929348 7.984488 8.942673 18 H 5.025481 6.068387 7.227711 8.418104 9.309052 19 H 4.933829 5.365405 6.613353 7.593269 8.543053 20 H 6.069432 6.554565 7.885665 8.864396 9.856823 21 H 6.068791 6.550013 7.881909 8.859314 9.852222 22 H 4.926284 5.358734 6.606716 7.587505 8.537208 23 H 5.031637 6.072949 7.233316 8.423305 9.314785 11 12 13 14 15 11 H 0.000000 12 H 1.770843 0.000000 13 H 3.079609 2.522492 0.000000 14 H 2.522510 3.079619 1.762443 0.000000 15 H 4.601028 4.600830 4.389825 4.390070 0.000000 16 H 6.523436 6.522381 5.020930 5.022318 3.068236 17 C 8.157724 7.890255 6.968102 7.268210 3.701748 18 H 8.666077 8.398125 7.163238 7.474160 4.425563 19 H 7.859374 7.372158 6.556865 7.097799 3.546280 20 H 8.969223 8.729001 7.976508 8.237509 4.400709 21 H 8.723439 8.963322 8.234331 7.973840 4.394365 22 H 7.367453 7.853428 7.090323 6.550667 3.540815 23 H 8.403798 8.669882 7.479031 7.170414 4.427220 16 17 18 19 20 16 H 0.000000 17 C 2.751589 0.000000 18 H 2.611835 1.103163 0.000000 19 H 3.078729 1.090192 1.780363 0.000000 20 H 3.756299 1.091384 1.779284 1.769614 0.000000 21 H 3.759796 2.646019 3.062446 3.628836 2.398388 22 H 3.075013 3.362142 3.733646 4.183886 3.628137 23 H 2.618850 2.725607 2.573763 3.732994 3.049463 21 22 23 21 H 0.000000 22 H 1.769572 0.000000 23 H 1.779427 1.780239 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.508560 -0.188653 1.208489 2 7 0 -2.735695 -0.482013 -0.002066 3 6 0 -1.507488 0.237055 -0.000096 4 6 0 -0.321680 -0.364820 -0.000591 5 6 0 0.931988 0.419998 0.002146 6 8 0 1.016933 1.626847 0.004991 7 8 0 2.005652 -0.402214 -0.000683 8 6 0 3.299843 0.243481 0.000478 9 6 0 4.355094 -0.840868 -0.003208 10 1 0 5.348445 -0.386480 -0.002407 11 1 0 4.268227 -1.475678 0.880425 12 1 0 4.267317 -1.470555 -0.890411 13 1 0 3.368256 0.886249 -0.878934 14 1 0 3.369191 0.881181 0.883501 15 1 0 -0.247066 -1.444616 -0.003103 16 1 0 -1.554697 1.331018 0.002226 17 6 0 -3.509999 -0.179104 -1.209206 18 1 0 -3.783460 0.886934 -1.285052 19 1 0 -2.934422 -0.452818 -2.093689 20 1 0 -4.427997 -0.769268 -1.198910 21 1 0 -4.422042 -0.785854 1.199414 22 1 0 -2.927996 -0.460680 2.090186 23 1 0 -3.789764 0.875055 1.288676 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9194409 0.4559949 0.4469646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.6154362585 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.29D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999965 -0.008325 -0.000126 0.000073 Ang= -0.95 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) = -479.905071399 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0041 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 -0.000078304 -0.000016214 0.000006546 2 7 -0.000493775 -0.000091837 -0.000225244 3 6 0.000457324 0.000111080 0.000182593 4 6 0.000154847 0.000060754 0.000017001 5 6 -0.000095017 -0.000080313 0.000151585 6 8 0.000042258 0.000021802 -0.000058002 7 8 0.000023681 0.000038049 -0.000031254 8 6 -0.000008905 -0.000002404 -0.000009879 9 6 -0.000003311 -0.000002435 -0.000004482 10 1 0.000003722 -0.000000252 0.000001245 11 1 0.000001371 -0.000000503 -0.000000467 12 1 0.000000885 -0.000002020 -0.000000966 13 1 0.000002279 0.000000583 0.000000951 14 1 0.000005895 0.000002113 0.000004363 15 1 0.000008102 0.000002638 -0.000000111 16 1 0.000048595 -0.000025218 0.000023976 17 6 -0.000094792 0.000027806 -0.000058105 18 1 -0.000006802 -0.000026948 -0.000033296 19 1 0.000053505 0.000017077 -0.000034613 20 1 -0.000027359 0.000001833 0.000034649 21 1 -0.000003020 -0.000005077 -0.000009784 22 1 -0.000003266 -0.000008317 0.000049269 23 1 0.000012087 -0.000022197 -0.000005975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493775 RMS 0.000098382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691377 RMS 0.000078492 Search for a saddle point. Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00560 -0.00075 0.00425 0.00594 0.01051 Eigenvalues --- 0.01077 0.01775 0.02070 0.02310 0.02986 Eigenvalues --- 0.03411 0.05358 0.05600 0.05615 0.05832 Eigenvalues --- 0.06543 0.06718 0.06828 0.07217 0.07303 Eigenvalues --- 0.11341 0.13614 0.15085 0.15787 0.15948 Eigenvalues --- 0.15985 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16023 0.16062 0.16332 0.16626 0.17006 Eigenvalues --- 0.21744 0.21937 0.22012 0.24996 0.24997 Eigenvalues --- 0.25010 0.27129 0.29371 0.29635 0.31049 Eigenvalues --- 0.32498 0.34158 0.34551 0.34799 0.34894 Eigenvalues --- 0.34895 0.34964 0.34964 0.35051 0.35114 Eigenvalues --- 0.35142 0.35721 0.37635 0.37745 0.38728 Eigenvalues --- 0.54331 0.59118 1.00236 Eigenvectors required to have negative eigenvalues: D8 D10 D7 D9 D6 1 -0.47011 -0.44324 -0.43238 -0.40552 -0.20491 D2 D4 D5 D1 D3 1 -0.20394 -0.20193 -0.17017 -0.16920 -0.16720 RFO step: Lambda0=1.150283466D-06 Lambda=-7.52003391D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13785052 RMS(Int)= 0.01681959 Iteration 2 RMS(Cart)= 0.02292510 RMS(Int)= 0.00062279 Iteration 3 RMS(Cart)= 0.00066319 RMS(Int)= 0.00003810 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00003809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77012 -0.00004 0.00000 -0.00580 -0.00580 2.76432 R2 2.06247 0.00001 0.00000 -0.00138 -0.00138 2.06109 R3 2.06010 -0.00002 0.00000 0.00045 0.00045 2.06055 R4 2.08468 0.00003 0.00000 0.00074 0.00074 2.08543 R5 2.68950 0.00069 0.00000 0.03521 0.03521 2.72471 R6 2.76991 -0.00001 0.00000 0.00230 0.00230 2.77221 R7 2.51298 0.00012 0.00000 0.00058 0.00058 2.51355 R8 2.06922 0.00004 0.00000 0.00068 0.00068 2.06990 R9 2.79503 -0.00001 0.00000 0.00003 0.00003 2.79505 R10 2.04539 -0.00000 0.00000 -0.00038 -0.00038 2.04501 R11 2.28626 0.00003 0.00000 0.00040 0.00040 2.28666 R12 2.55553 0.00001 0.00000 0.00032 0.00032 2.55585 R13 2.73316 -0.00000 0.00000 -0.00004 -0.00004 2.73312 R14 2.85929 -0.00001 0.00000 -0.00054 -0.00054 2.85875 R15 2.06248 0.00000 0.00000 -0.00005 -0.00005 2.06243 R16 2.06249 -0.00000 0.00000 -0.00002 -0.00002 2.06246 R17 2.06423 0.00000 0.00000 0.00008 0.00008 2.06431 R18 2.06260 -0.00000 0.00000 0.00004 0.00004 2.06265 R19 2.06261 -0.00000 0.00000 0.00010 0.00010 2.06271 R20 2.08468 0.00003 0.00000 -0.00006 -0.00006 2.08461 R21 2.06016 -0.00003 0.00000 -0.00172 -0.00172 2.05844 R22 2.06242 0.00002 0.00000 -0.00009 -0.00009 2.06233 A1 1.90171 0.00003 0.00000 0.00071 0.00071 1.90242 A2 1.91473 -0.00007 0.00000 -0.00890 -0.00891 1.90582 A3 1.96859 0.00000 0.00000 0.00117 0.00117 1.96976 A4 1.89222 0.00002 0.00000 0.00235 0.00234 1.89456 A5 1.89111 -0.00000 0.00000 0.00199 0.00198 1.89309 A6 1.89396 0.00003 0.00000 0.00289 0.00289 1.89685 A7 1.93129 0.00006 0.00000 0.00335 0.00329 1.93459 A8 1.93931 -0.00011 0.00000 -0.00027 -0.00034 1.93897 A9 1.93115 0.00007 0.00000 0.01324 0.01322 1.94437 A10 2.14225 0.00013 0.00000 0.00571 0.00551 2.14776 A11 2.05733 -0.00002 0.00000 -0.00347 -0.00367 2.05366 A12 2.08360 -0.00010 0.00000 -0.00223 -0.00243 2.08117 A13 2.11258 0.00001 0.00000 -0.00009 -0.00010 2.11248 A14 2.10947 0.00000 0.00000 -0.00032 -0.00033 2.10914 A15 2.06114 -0.00001 0.00000 0.00041 0.00041 2.06155 A16 2.20040 0.00001 0.00000 0.00008 0.00004 2.20044 A17 1.92872 0.00001 0.00000 -0.00040 -0.00044 1.92828 A18 2.15407 -0.00002 0.00000 0.00034 0.00029 2.15436 A19 2.02527 -0.00001 0.00000 -0.00153 -0.00153 2.02374 A20 1.87981 -0.00000 0.00000 -0.00052 -0.00052 1.87929 A21 1.89480 0.00000 0.00000 0.00028 0.00028 1.89508 A22 1.89479 0.00001 0.00000 0.00023 0.00023 1.89502 A23 1.95668 -0.00000 0.00000 0.00020 0.00020 1.95688 A24 1.95669 -0.00001 0.00000 0.00019 0.00019 1.95688 A25 1.87949 0.00000 0.00000 -0.00036 -0.00036 1.87913 A26 1.91358 0.00000 0.00000 -0.00055 -0.00055 1.91303 A27 1.93835 0.00000 0.00000 0.00021 0.00021 1.93856 A28 1.93835 -0.00000 0.00000 0.00035 0.00035 1.93871 A29 1.88990 -0.00000 0.00000 0.00025 0.00025 1.89014 A30 1.88989 0.00000 0.00000 0.00013 0.00013 1.89002 A31 1.89243 0.00000 0.00000 -0.00039 -0.00039 1.89204 A32 1.96847 0.00001 0.00000 0.00582 0.00581 1.97428 A33 1.91492 -0.00007 0.00000 -0.01421 -0.01422 1.90070 A34 1.90161 0.00004 0.00000 -0.00134 -0.00136 1.90025 A35 1.89411 0.00002 0.00000 0.00159 0.00159 1.89571 A36 1.89093 -0.00001 0.00000 0.00550 0.00548 1.89641 A37 1.89228 0.00001 0.00000 0.00286 0.00283 1.89510 D1 -3.09895 0.00003 0.00000 -0.24300 -0.24301 2.94122 D2 1.03165 -0.00003 0.00000 -0.26218 -0.26217 0.76948 D3 -1.02994 0.00003 0.00000 -0.24494 -0.24495 -1.27488 D4 3.10067 -0.00003 0.00000 -0.26412 -0.26411 2.83656 D5 1.08349 0.00002 0.00000 -0.24675 -0.24676 0.83673 D6 -1.06909 -0.00004 0.00000 -0.26593 -0.26592 -1.33501 D7 2.06056 0.00002 0.00000 0.19647 0.19644 2.25700 D8 -1.08069 0.00001 0.00000 0.15908 0.15906 -0.92163 D9 -2.06533 -0.00003 0.00000 0.20780 0.20782 -1.85751 D10 1.07660 -0.00004 0.00000 0.17040 0.17044 1.24704 D11 1.07810 0.00001 0.00000 -0.06063 -0.06061 1.01749 D12 -3.09141 -0.00001 0.00000 -0.06474 -0.06475 3.12703 D13 -1.02226 -0.00002 0.00000 -0.07039 -0.07037 -1.09263 D14 -1.07456 -0.00004 0.00000 -0.07415 -0.07415 -1.14871 D15 1.03912 -0.00006 0.00000 -0.07826 -0.07828 0.96083 D16 3.10827 -0.00007 0.00000 -0.08390 -0.08390 3.02436 D17 -3.14109 -0.00002 0.00000 -0.04436 -0.04437 3.09772 D18 0.00060 -0.00001 0.00000 -0.03871 -0.03872 -0.03812 D19 0.00016 -0.00000 0.00000 -0.00643 -0.00643 -0.00627 D20 -3.14134 0.00000 0.00000 -0.00078 -0.00078 3.14107 D21 0.00001 0.00005 0.00000 0.00148 0.00148 0.00149 D22 -3.14021 -0.00005 0.00000 -0.01497 -0.01497 3.12800 D23 3.14151 0.00004 0.00000 -0.00402 -0.00402 3.13749 D24 0.00128 -0.00005 0.00000 -0.02047 -0.02047 -0.01919 D25 3.14075 0.00005 0.00000 0.00971 0.00971 -3.13273 D26 0.00048 -0.00004 0.00000 -0.00622 -0.00622 -0.00574 D27 -3.14150 -0.00000 0.00000 0.00131 0.00131 -3.14019 D28 -1.01917 -0.00000 0.00000 0.00140 0.00140 -1.01777 D29 1.01935 0.00000 0.00000 0.00126 0.00126 1.02061 D30 -3.14156 -0.00000 0.00000 0.00016 0.00016 -3.14140 D31 -1.05369 -0.00000 0.00000 0.00025 0.00025 -1.05344 D32 1.05375 -0.00000 0.00000 0.00013 0.00013 1.05388 D33 1.05826 -0.00000 0.00000 0.00003 0.00003 1.05830 D34 -3.13705 -0.00000 0.00000 0.00012 0.00012 -3.13693 D35 -1.02961 -0.00000 0.00000 -0.00000 0.00000 -1.02961 D36 -1.05822 0.00000 0.00000 0.00022 0.00022 -1.05800 D37 1.02966 0.00000 0.00000 0.00031 0.00031 1.02996 D38 3.13710 0.00000 0.00000 0.00019 0.00019 3.13728 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.747599 0.001800 NO RMS Displacement 0.147054 0.001200 NO Predicted change in Energy=-2.539694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041353 -0.106364 -0.007406 2 7 0 0.163451 -0.010246 1.447135 3 6 0 1.548964 -0.000374 1.846136 4 6 0 2.061332 0.912885 2.666285 5 6 0 3.476969 0.848809 3.090007 6 8 0 4.282901 0.009572 2.757787 7 8 0 3.774354 1.886141 3.905331 8 6 0 5.138371 1.945210 4.382581 9 6 0 5.261923 3.163675 5.270608 10 1 0 6.283706 3.239043 5.649540 11 1 0 5.033123 4.076775 4.718084 12 1 0 4.584156 3.098075 6.123710 13 1 0 5.359202 1.021137 4.919665 14 1 0 5.806356 1.995214 3.520915 15 1 0 1.451206 1.721677 3.046685 16 1 0 2.190454 -0.807583 1.476436 17 6 0 -0.577340 -1.088135 2.111542 18 1 0 -0.244143 -2.094555 1.806597 19 1 0 -0.450384 -0.991453 3.189071 20 1 0 -1.637904 -0.985146 1.875710 21 1 0 -0.997808 -0.316596 -0.263404 22 1 0 0.322643 0.847497 -0.454602 23 1 0 0.675158 -0.899832 -0.439312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462817 0.000000 3 C 2.391598 1.441855 0.000000 4 C 3.502543 2.437304 1.330116 0.000000 5 C 4.723323 3.796894 2.446534 1.479079 0.000000 6 O 5.064629 4.322970 2.881947 2.399941 1.210048 7 O 5.763236 4.762104 3.570936 2.327425 1.352497 8 C 7.032818 6.098400 4.806526 3.671449 2.373415 9 C 8.112024 7.119490 5.960225 4.700249 3.646874 10 H 9.064202 8.104049 6.883131 5.669151 4.488007 11 H 8.046531 7.149584 6.083633 4.801210 3.935989 12 H 8.276235 7.146653 6.091832 4.805568 3.935532 13 H 7.336675 6.333881 5.000798 3.995671 2.630617 14 H 7.078202 6.337571 4.991257 3.990869 2.631724 15 H 3.828432 2.686341 2.101508 1.082175 2.206239 16 H 2.704096 2.178382 1.095342 2.095810 2.646198 17 C 2.415904 1.466988 2.403088 3.357739 4.598539 18 H 2.706477 2.153994 2.757243 3.885739 4.914998 19 H 3.353006 2.091388 2.604440 3.195078 4.338257 20 H 2.671757 2.092603 3.335683 4.232243 5.567749 21 H 1.090682 2.090052 3.322078 4.410560 5.712019 22 H 1.090394 2.092288 2.741559 3.573129 4.744895 23 H 1.103560 2.147531 2.606882 3.853849 4.833631 6 7 8 9 10 6 O 0.000000 7 O 2.257651 0.000000 8 C 2.668047 1.446305 0.000000 9 C 4.149833 2.389338 1.512784 0.000000 10 H 4.774405 3.342074 2.142658 1.092388 0.000000 11 H 4.576869 2.654042 2.160372 1.091505 1.770131 12 H 4.578105 2.654387 2.160506 1.091538 1.770080 13 H 2.618282 2.070953 1.091392 2.173268 2.511281 14 H 2.616496 2.070919 1.091409 2.173277 2.511179 15 H 3.321636 2.482205 3.928075 4.641849 5.694762 16 H 2.586104 3.957830 4.971293 6.292897 7.109479 17 C 5.024394 5.567876 6.857708 7.883818 8.849625 18 H 5.081952 6.033154 7.206028 8.364515 9.264356 19 H 4.857164 5.161588 6.425157 7.363989 8.324601 20 H 6.068234 6.454161 7.796749 8.737601 9.738454 21 H 6.092608 6.708497 8.022072 9.051067 10.031248 22 H 5.167709 5.657041 6.913361 7.908173 8.860831 23 H 4.905535 6.020182 7.159971 8.375780 9.255281 11 12 13 14 15 11 H 0.000000 12 H 1.770653 0.000000 13 H 3.079592 2.522715 0.000000 14 H 2.522697 3.079711 1.762179 0.000000 15 H 4.601107 4.601949 4.389903 4.389425 0.000000 16 H 6.515059 6.525422 5.024042 5.011019 3.067462 17 C 8.059010 7.762917 6.897617 7.228067 3.589503 18 H 8.626215 8.301406 7.127145 7.501575 4.356105 19 H 7.621920 7.119195 6.387234 6.940972 3.316232 20 H 8.843344 8.569261 7.889888 8.185735 4.270910 21 H 8.971569 9.144043 8.310554 8.121711 4.594444 22 H 7.705423 8.154741 7.367485 6.869724 3.781119 23 H 8.387920 8.621879 7.372179 7.098865 4.430207 16 17 18 19 20 16 H 0.000000 17 C 2.853551 0.000000 18 H 2.773547 1.103129 0.000000 19 H 3.152928 1.089282 1.780619 0.000000 20 H 3.853217 1.091339 1.782733 1.770639 0.000000 21 H 3.665123 2.532279 2.830911 3.560153 2.330771 22 H 3.155459 3.337924 3.753657 4.153994 3.554248 23 H 2.444325 2.847993 2.704918 3.800053 3.273662 21 22 23 21 H 0.000000 22 H 1.770666 0.000000 23 H 1.780427 1.782599 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.631208 0.372455 1.063654 2 7 0 -2.751097 -0.427115 0.211642 3 6 0 -1.501086 0.254087 -0.017230 4 6 0 -0.316458 -0.321166 0.169715 5 6 0 0.938319 0.401669 -0.131481 6 8 0 1.025525 1.531641 -0.555478 7 8 0 2.010317 -0.372993 0.151305 8 6 0 3.304805 0.225288 -0.089860 9 6 0 4.358580 -0.793756 0.283801 10 1 0 5.352177 -0.372975 0.113448 11 1 0 4.279980 -1.071626 1.336414 12 1 0 4.261525 -1.698173 -0.319578 13 1 0 3.364935 0.512074 -1.141180 14 1 0 3.383655 1.135728 0.506843 15 1 0 -0.244400 -1.334701 0.542081 16 1 0 -1.543426 1.281426 -0.394793 17 6 0 -3.411251 -0.773397 -1.051822 18 1 0 -3.734184 0.110065 -1.628105 19 1 0 -2.721308 -1.353996 -1.662901 20 1 0 -4.286557 -1.388397 -0.835874 21 1 0 -4.630356 -0.064746 1.051517 22 1 0 -3.255646 0.351165 2.087109 23 1 0 -3.705656 1.423694 0.736245 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9203265 0.4550461 0.4437188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.8407727372 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.60D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.978973 0.203938 0.004671 -0.000486 Ang= 23.54 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) = -479.904224943 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0042 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 0.001571042 0.001332370 -0.000299313 2 7 0.009682031 -0.000062697 0.002119537 3 6 -0.010426626 -0.002727541 -0.001136494 4 6 -0.001658406 -0.000523887 0.000461777 5 6 0.000378403 0.001179291 -0.001967011 6 8 -0.000412706 -0.000181839 0.000635785 7 8 -0.000036435 -0.000640984 0.000216420 8 6 -0.000041327 0.000053323 0.000062242 9 6 0.000100819 0.000099315 0.000121376 10 1 -0.000031071 0.000061228 0.000022604 11 1 0.000036723 -0.000021888 -0.000016782 12 1 0.000033950 -0.000035385 -0.000014296 13 1 -0.000010281 -0.000012828 0.000034531 14 1 -0.000035348 0.000031289 -0.000021478 15 1 0.000082627 0.000270543 0.000144168 16 1 -0.000526950 0.001355231 -0.001410836 17 6 0.002515891 0.000609838 0.002400840 18 1 -0.000066460 0.000297592 0.000229320 19 1 -0.000885045 -0.001039529 0.000696381 20 1 0.000140625 -0.000217379 -0.000096365 21 1 0.000091669 0.000822383 -0.000591541 22 1 0.000803561 -0.000494409 -0.001723023 23 1 -0.001306688 -0.000154038 0.000132159 ------------------------------------------------------------------- Cartesian Forces: Max 0.010426626 RMS 0.001924916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012856795 RMS 0.001504670 Search for a saddle point. Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00769 0.00349 0.00426 0.00594 0.01051 Eigenvalues --- 0.01077 0.01793 0.02072 0.02310 0.02989 Eigenvalues --- 0.03408 0.05358 0.05600 0.05615 0.05832 Eigenvalues --- 0.06552 0.06716 0.06830 0.07217 0.07302 Eigenvalues --- 0.11341 0.13614 0.15082 0.15788 0.15936 Eigenvalues --- 0.15981 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16023 0.16059 0.16330 0.16646 0.16999 Eigenvalues --- 0.21758 0.21937 0.22012 0.24995 0.24996 Eigenvalues --- 0.25013 0.27523 0.29372 0.29635 0.31049 Eigenvalues --- 0.32500 0.34163 0.34551 0.34799 0.34894 Eigenvalues --- 0.34895 0.34964 0.34964 0.35051 0.35114 Eigenvalues --- 0.35149 0.35721 0.37636 0.37745 0.38729 Eigenvalues --- 0.54331 0.59121 1.00236 Eigenvectors required to have negative eigenvalues: D8 D10 D7 D9 D20 1 -0.51818 -0.50495 -0.48729 -0.47405 0.05552 R5 D19 D6 D4 D2 1 0.04660 0.04196 -0.03103 -0.02881 -0.02849 RFO step: Lambda0=7.490909687D-04 Lambda=-1.89819975D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11927338 RMS(Int)= 0.00554418 Iteration 2 RMS(Cart)= 0.00766182 RMS(Int)= 0.00004301 Iteration 3 RMS(Cart)= 0.00003892 RMS(Int)= 0.00003244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76432 0.00227 0.00000 0.00518 0.00518 2.76950 R2 2.06109 -0.00011 0.00000 0.00096 0.00096 2.06205 R3 2.06055 0.00048 0.00000 0.00001 0.00001 2.06055 R4 2.08543 -0.00069 0.00000 -0.00092 -0.00092 2.08451 R5 2.72471 -0.01286 0.00000 -0.03377 -0.03377 2.69094 R6 2.77221 0.00086 0.00000 -0.00224 -0.00224 2.76996 R7 2.51355 -0.00062 0.00000 0.00017 0.00017 2.51373 R8 2.06990 -0.00083 0.00000 -0.00040 -0.00040 2.06950 R9 2.79505 -0.00030 0.00000 -0.00052 -0.00052 2.79453 R10 2.04501 0.00021 0.00000 0.00048 0.00048 2.04549 R11 2.28666 -0.00032 0.00000 -0.00028 -0.00028 2.28638 R12 2.55585 -0.00011 0.00000 -0.00022 -0.00022 2.55563 R13 2.73312 0.00012 0.00000 -0.00016 -0.00016 2.73297 R14 2.85875 0.00016 0.00000 0.00054 0.00054 2.85928 R15 2.06243 0.00003 0.00000 0.00008 0.00008 2.06251 R16 2.06246 -0.00000 0.00000 0.00004 0.00004 2.06250 R17 2.06431 -0.00002 0.00000 -0.00007 -0.00007 2.06425 R18 2.06265 -0.00002 0.00000 -0.00004 -0.00004 2.06261 R19 2.06271 -0.00003 0.00000 -0.00010 -0.00010 2.06261 R20 2.08461 -0.00036 0.00000 0.00026 0.00026 2.08488 R21 2.05844 0.00049 0.00000 0.00150 0.00150 2.05994 R22 2.06233 -0.00014 0.00000 0.00006 0.00006 2.06239 A1 1.90242 0.00043 0.00000 0.00086 0.00085 1.90327 A2 1.90582 0.00230 0.00000 0.00992 0.00991 1.91573 A3 1.96976 -0.00023 0.00000 -0.00121 -0.00121 1.96855 A4 1.89456 -0.00099 0.00000 -0.00239 -0.00241 1.89216 A5 1.89309 -0.00058 0.00000 -0.00358 -0.00358 1.88951 A6 1.89685 -0.00099 0.00000 -0.00378 -0.00379 1.89306 A7 1.93459 -0.00069 0.00000 -0.00082 -0.00082 1.93377 A8 1.93897 0.00261 0.00000 0.00373 0.00372 1.94269 A9 1.94437 -0.00176 0.00000 -0.01001 -0.01001 1.93435 A10 2.14776 -0.00157 0.00000 -0.00352 -0.00370 2.14406 A11 2.05366 0.00020 0.00000 0.00355 0.00337 2.05704 A12 2.08117 0.00140 0.00000 0.00109 0.00091 2.08209 A13 2.11248 -0.00041 0.00000 -0.00015 -0.00016 2.11232 A14 2.10914 0.00044 0.00000 0.00084 0.00084 2.10998 A15 2.06155 -0.00003 0.00000 -0.00066 -0.00067 2.06088 A16 2.20044 -0.00008 0.00000 -0.00002 -0.00005 2.20040 A17 1.92828 0.00012 0.00000 0.00054 0.00051 1.92879 A18 2.15436 -0.00003 0.00000 -0.00034 -0.00037 2.15399 A19 2.02374 0.00037 0.00000 0.00144 0.00144 2.02518 A20 1.87929 0.00018 0.00000 0.00052 0.00052 1.87981 A21 1.89508 -0.00005 0.00000 -0.00018 -0.00018 1.89490 A22 1.89502 -0.00008 0.00000 -0.00004 -0.00004 1.89498 A23 1.95688 -0.00005 0.00000 -0.00026 -0.00026 1.95662 A24 1.95688 -0.00004 0.00000 -0.00032 -0.00032 1.95655 A25 1.87913 0.00004 0.00000 0.00027 0.00027 1.87940 A26 1.91303 0.00011 0.00000 0.00052 0.00052 1.91355 A27 1.93856 -0.00004 0.00000 -0.00022 -0.00022 1.93834 A28 1.93871 -0.00004 0.00000 -0.00036 -0.00036 1.93835 A29 1.89014 -0.00004 0.00000 -0.00024 -0.00024 1.88990 A30 1.89002 -0.00003 0.00000 -0.00011 -0.00011 1.88991 A31 1.89204 0.00004 0.00000 0.00041 0.00041 1.89245 A32 1.97428 -0.00036 0.00000 -0.00391 -0.00391 1.97037 A33 1.90070 0.00220 0.00000 0.01264 0.01262 1.91332 A34 1.90025 -0.00022 0.00000 0.00184 0.00182 1.90207 A35 1.89571 -0.00080 0.00000 -0.00275 -0.00275 1.89296 A36 1.89641 -0.00015 0.00000 -0.00477 -0.00477 1.89164 A37 1.89510 -0.00070 0.00000 -0.00316 -0.00319 1.89191 D1 2.94122 0.00018 0.00000 0.15464 0.15463 3.09585 D2 0.76948 0.00106 0.00000 0.16549 0.16548 0.93497 D3 -1.27488 0.00057 0.00000 0.15800 0.15801 -1.11688 D4 2.83656 0.00145 0.00000 0.16885 0.16886 3.00543 D5 0.83673 0.00077 0.00000 0.15935 0.15935 0.99608 D6 -1.33501 0.00165 0.00000 0.17020 0.17021 -1.16480 D7 2.25700 -0.00055 0.00000 -0.17576 -0.17578 2.08122 D8 -0.92163 0.00052 0.00000 -0.14034 -0.14034 -1.06197 D9 -1.85751 0.00105 0.00000 -0.17880 -0.17880 -2.03632 D10 1.24704 0.00212 0.00000 -0.14338 -0.14336 1.10368 D11 1.01749 -0.00027 0.00000 0.03390 0.03390 1.05139 D12 3.12703 0.00003 0.00000 0.03673 0.03671 -3.11944 D13 -1.09263 0.00031 0.00000 0.04121 0.04122 -1.05141 D14 -1.14871 -0.00000 0.00000 0.03955 0.03955 -1.10916 D15 0.96083 0.00029 0.00000 0.04237 0.04236 1.00320 D16 3.02436 0.00058 0.00000 0.04686 0.04687 3.07123 D17 3.09772 0.00096 0.00000 0.04094 0.04093 3.13865 D18 -0.03812 0.00064 0.00000 0.03497 0.03496 -0.00316 D19 -0.00627 -0.00011 0.00000 0.00494 0.00495 -0.00132 D20 3.14107 -0.00042 0.00000 -0.00103 -0.00102 3.14006 D21 0.00149 -0.00060 0.00000 -0.00390 -0.00390 -0.00241 D22 3.12800 0.00033 0.00000 0.00950 0.00950 3.13750 D23 3.13749 -0.00030 0.00000 0.00191 0.00191 3.13940 D24 -0.01919 0.00063 0.00000 0.01531 0.01531 -0.00388 D25 -3.13273 -0.00047 0.00000 -0.00778 -0.00778 -3.14051 D26 -0.00574 0.00043 0.00000 0.00520 0.00520 -0.00054 D27 -3.14019 -0.00000 0.00000 -0.00116 -0.00116 -3.14135 D28 -1.01777 0.00001 0.00000 -0.00126 -0.00126 -1.01903 D29 1.02061 -0.00001 0.00000 -0.00106 -0.00106 1.01956 D30 -3.14140 0.00001 0.00000 -0.00018 -0.00018 -3.14158 D31 -1.05344 0.00001 0.00000 -0.00028 -0.00028 -1.05373 D32 1.05388 0.00001 0.00000 -0.00015 -0.00015 1.05373 D33 1.05830 -0.00001 0.00000 -0.00015 -0.00015 1.05815 D34 -3.13693 -0.00001 0.00000 -0.00025 -0.00025 -3.13718 D35 -1.02961 -0.00001 0.00000 -0.00012 -0.00012 -1.02972 D36 -1.05800 0.00000 0.00000 -0.00008 -0.00008 -1.05808 D37 1.02996 -0.00000 0.00000 -0.00018 -0.00018 1.02978 D38 3.13728 0.00000 0.00000 -0.00005 -0.00005 3.13723 Item Value Threshold Converged? Maximum Force 0.012857 0.000450 NO RMS Force 0.001505 0.000300 NO Maximum Displacement 0.546351 0.001800 NO RMS Displacement 0.120095 0.001200 NO Predicted change in Energy=-7.199647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070217 0.003963 0.047368 2 7 0 0.154124 -0.040173 1.509855 3 6 0 1.512068 -0.061830 1.937941 4 6 0 2.042167 0.887415 2.704347 5 6 0 3.457311 0.822713 3.128657 6 8 0 4.246552 -0.049760 2.846266 7 8 0 3.772125 1.892751 3.893410 8 6 0 5.134812 1.950337 4.374379 9 6 0 5.278303 3.209708 5.200677 10 1 0 6.299558 3.284910 5.580958 11 1 0 5.069779 4.097840 4.601443 12 1 0 4.595648 3.199952 6.052281 13 1 0 5.335480 1.050605 4.958711 14 1 0 5.807417 1.944264 3.514853 15 1 0 1.449057 1.730242 3.035276 16 1 0 2.136494 -0.902298 1.616979 17 6 0 -0.581413 -1.186684 2.051213 18 1 0 -0.197846 -2.154255 1.685309 19 1 0 -0.519920 -1.180332 3.139532 20 1 0 -1.631191 -1.102161 1.765017 21 1 0 -0.979126 -0.027480 -0.250269 22 1 0 0.504368 0.934722 -0.318922 23 1 0 0.592059 -0.839025 -0.436182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465557 0.000000 3 C 2.378556 1.423987 0.000000 4 C 3.424706 2.419077 1.330206 0.000000 5 C 4.651570 3.778377 2.446261 1.478804 0.000000 6 O 5.027773 4.305119 2.881424 2.399532 1.209899 7 O 5.662481 4.744203 3.571009 2.327516 1.352382 8 C 6.939850 6.080697 4.807215 3.671956 2.374314 9 C 7.997347 7.102189 5.960950 4.700775 3.647879 10 H 8.954883 8.086805 6.884207 5.669944 4.489384 11 H 7.905381 7.130549 6.087232 4.803357 3.936446 12 H 8.170243 7.131563 6.088964 4.803828 3.936326 13 H 7.275970 6.319086 4.998103 3.994333 2.632213 14 H 6.978803 6.318047 4.996107 3.993865 2.632493 15 H 3.716024 2.671728 2.102293 1.082428 2.205769 16 H 2.748543 2.164376 1.095131 2.096268 2.646770 17 C 2.420259 1.465800 2.379241 3.407585 4.637871 18 H 2.722612 2.150351 2.714014 3.912525 4.930088 19 H 3.363375 2.100035 2.612249 3.321032 4.453165 20 H 2.658687 2.092911 3.315459 4.281858 5.608699 21 H 1.091190 2.093431 3.315945 4.323771 5.641094 22 H 1.090398 2.101788 2.664958 3.392228 4.540729 23 H 1.103073 2.148723 2.662125 3.866048 4.866120 6 7 8 9 10 6 O 0.000000 7 O 2.257198 0.000000 8 C 2.669180 1.446223 0.000000 9 C 4.151131 2.389956 1.513067 0.000000 10 H 4.776338 3.342730 2.143258 1.092352 0.000000 11 H 4.578311 2.654737 2.160452 1.091486 1.769932 12 H 4.578322 2.654748 2.160461 1.091486 1.769936 13 H 2.618967 2.070785 1.091434 2.173370 2.511724 14 H 2.619053 2.070838 1.091430 2.173318 2.511638 15 H 3.321162 2.481824 3.927649 4.641218 5.694283 16 H 2.586564 3.958501 4.972996 6.294636 7.111747 17 C 5.023341 5.641799 6.921937 7.973935 8.933197 18 H 5.052662 6.083966 7.246793 8.433155 9.326139 19 H 4.907490 5.332338 6.580420 7.559110 8.509068 20 H 6.068321 6.534170 7.867992 8.839518 9.833849 21 H 6.074269 6.590277 7.917030 8.907727 9.897191 22 H 4.999156 5.416622 6.670798 7.644081 8.597453 23 H 4.975211 6.026674 7.180435 8.374204 9.262201 11 12 13 14 15 11 H 0.000000 12 H 1.770857 0.000000 13 H 3.079590 2.522487 0.000000 14 H 2.522434 3.079558 1.762406 0.000000 15 H 4.600872 4.600370 4.389281 4.389886 0.000000 16 H 6.520166 6.522868 5.021405 5.018019 3.068290 17 C 8.146522 7.877378 6.961941 7.263760 3.687769 18 H 8.679884 8.409255 7.183591 7.497217 4.429900 19 H 7.825664 7.337577 6.524737 7.066764 3.515562 20 H 8.943619 8.698410 7.960438 8.226513 4.373099 21 H 8.783315 9.012023 8.256511 8.007564 4.447523 22 H 7.420126 7.903295 7.155870 6.621127 3.574344 23 H 8.354656 8.627991 7.428029 7.110368 4.403022 16 17 18 19 20 16 H 0.000000 17 C 2.767029 0.000000 18 H 2.649756 1.103269 0.000000 19 H 3.074411 1.090073 1.779613 0.000000 20 H 3.775885 1.091369 1.779812 1.769272 0.000000 21 H 3.736176 2.607441 2.979938 3.609804 2.375186 22 H 3.128288 3.361074 3.748576 4.181330 3.612798 23 H 2.569971 2.772190 2.618111 3.760149 3.139643 21 22 23 21 H 0.000000 22 H 1.769548 0.000000 23 H 1.778143 1.779781 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.521956 -0.102915 1.211214 2 7 0 -2.737401 -0.477160 0.031269 3 6 0 -1.506835 0.238449 -0.005458 4 6 0 -0.321007 -0.363643 0.021861 5 6 0 0.932664 0.419462 -0.021909 6 8 0 1.017956 1.624637 -0.086195 7 8 0 2.006195 -0.401834 0.022144 8 6 0 3.300373 0.242723 -0.012670 9 6 0 4.355489 -0.840219 0.045109 10 1 0 5.348890 -0.386582 0.020597 11 1 0 4.268279 -1.424180 0.963110 12 1 0 4.267900 -1.518914 -0.805211 13 1 0 3.369253 0.834928 -0.926878 14 1 0 3.369735 0.929193 0.833005 15 1 0 -0.246428 -1.442089 0.077033 16 1 0 -1.551787 1.331296 -0.059993 17 6 0 -3.499266 -0.267629 -1.203328 18 1 0 -3.801810 0.783463 -1.347816 19 1 0 -2.899686 -0.575106 -2.060194 20 1 0 -4.399468 -0.883953 -1.173858 21 1 0 -4.476327 -0.631372 1.186608 22 1 0 -2.989214 -0.396006 2.116339 23 1 0 -3.727508 0.979652 1.261877 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9165024 0.4557311 0.4467304 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5060403652 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.984693 -0.174247 -0.004074 0.000630 Ang= -20.08 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) = -479.904968191 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0041 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 0.000430346 -0.000110328 0.000041635 2 7 -0.000633680 0.000452782 0.000089946 3 6 0.000063593 0.000199180 0.000019761 4 6 -0.000416100 -0.000210290 -0.000120701 5 6 0.000207567 0.000030870 -0.000113425 6 8 -0.000047511 0.000024325 0.000074694 7 8 -0.000047160 -0.000061066 0.000011832 8 6 0.000051113 0.000012165 0.000030622 9 6 0.000001397 -0.000001752 -0.000000127 10 1 -0.000002003 0.000001997 0.000000830 11 1 0.000001308 -0.000001295 0.000001981 12 1 0.000002724 0.000002629 0.000001273 13 1 -0.000006504 0.000002144 -0.000003290 14 1 -0.000015792 -0.000004257 -0.000008192 15 1 0.000005421 -0.000015540 -0.000050513 16 1 -0.000014762 0.000106500 -0.000187366 17 6 0.000418507 -0.000403654 0.000013879 18 1 0.000054448 0.000017118 0.000052578 19 1 -0.000059540 0.000026033 0.000022951 20 1 0.000028205 -0.000012067 -0.000092892 21 1 -0.000036792 0.000364803 0.000180296 22 1 0.000322608 -0.000130341 0.000041742 23 1 -0.000307392 -0.000289956 -0.000007515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633680 RMS 0.000172022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480006 RMS 0.000128259 Search for a saddle point. Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00428 0.00314 0.00419 0.00594 0.01051 Eigenvalues --- 0.01077 0.01798 0.02074 0.02310 0.02992 Eigenvalues --- 0.03425 0.05358 0.05600 0.05615 0.05832 Eigenvalues --- 0.06568 0.06717 0.06814 0.07216 0.07303 Eigenvalues --- 0.11341 0.13614 0.15067 0.15787 0.15949 Eigenvalues --- 0.15984 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16025 0.16065 0.16353 0.16657 0.17015 Eigenvalues --- 0.21767 0.21937 0.22012 0.24996 0.24998 Eigenvalues --- 0.25013 0.27591 0.29364 0.29635 0.31049 Eigenvalues --- 0.32503 0.34125 0.34551 0.34798 0.34894 Eigenvalues --- 0.34895 0.34964 0.34964 0.35051 0.35111 Eigenvalues --- 0.35150 0.35721 0.37635 0.37745 0.38728 Eigenvalues --- 0.54331 0.59139 1.00237 Eigenvectors required to have negative eigenvalues: D10 D8 D9 D7 D20 1 -0.50493 -0.50444 -0.48595 -0.48546 0.05121 D5 D1 D6 D2 D3 1 0.04733 0.04648 0.04568 0.04483 0.04210 RFO step: Lambda0=3.892758643D-06 Lambda=-2.66483346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03765589 RMS(Int)= 0.00180517 Iteration 2 RMS(Cart)= 0.00187059 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76950 -0.00028 0.00000 -0.00202 -0.00202 2.76748 R2 2.06205 -0.00002 0.00000 0.00054 0.00054 2.06260 R3 2.06055 0.00000 0.00000 -0.00087 -0.00087 2.05968 R4 2.08451 0.00008 0.00000 0.00133 0.00133 2.08583 R5 2.69094 -0.00031 0.00000 0.00399 0.00399 2.69494 R6 2.76996 0.00007 0.00000 -0.00040 -0.00040 2.76956 R7 2.51373 -0.00036 0.00000 -0.00082 -0.00082 2.51290 R8 2.06950 -0.00004 0.00000 0.00020 0.00020 2.06970 R9 2.79453 0.00014 0.00000 0.00104 0.00104 2.79558 R10 2.04549 -0.00003 0.00000 -0.00019 -0.00019 2.04531 R11 2.28638 -0.00007 0.00000 -0.00013 -0.00013 2.28625 R12 2.55563 -0.00002 0.00000 -0.00011 -0.00011 2.55552 R13 2.73297 0.00004 0.00000 0.00034 0.00034 2.73331 R14 2.85928 0.00000 0.00000 -0.00003 -0.00003 2.85925 R15 2.06251 -0.00000 0.00000 -0.00004 -0.00004 2.06247 R16 2.06250 -0.00000 0.00000 -0.00004 -0.00004 2.06246 R17 2.06425 -0.00000 0.00000 0.00005 0.00005 2.06429 R18 2.06261 -0.00000 0.00000 -0.00004 -0.00004 2.06257 R19 2.06261 -0.00000 0.00000 -0.00003 -0.00003 2.06258 R20 2.08488 -0.00001 0.00000 0.00051 0.00051 2.08539 R21 2.05994 0.00002 0.00000 -0.00020 -0.00020 2.05974 R22 2.06239 -0.00000 0.00000 0.00035 0.00035 2.06274 A1 1.90327 -0.00025 0.00000 -0.00230 -0.00230 1.90097 A2 1.91573 -0.00005 0.00000 -0.00274 -0.00274 1.91299 A3 1.96855 0.00005 0.00000 0.00120 0.00120 1.96975 A4 1.89216 0.00010 0.00000 0.00106 0.00106 1.89321 A5 1.88951 0.00008 0.00000 0.00140 0.00140 1.89091 A6 1.89306 0.00007 0.00000 0.00147 0.00147 1.89453 A7 1.93377 -0.00019 0.00000 -0.00425 -0.00429 1.92947 A8 1.94269 0.00002 0.00000 -0.00666 -0.00670 1.93599 A9 1.93435 -0.00003 0.00000 -0.00315 -0.00320 1.93115 A10 2.14406 -0.00020 0.00000 -0.00093 -0.00093 2.14313 A11 2.05704 0.00004 0.00000 0.00058 0.00058 2.05761 A12 2.08209 0.00017 0.00000 0.00034 0.00034 2.08242 A13 2.11232 0.00002 0.00000 0.00061 0.00061 2.11293 A14 2.10998 -0.00003 0.00000 -0.00048 -0.00048 2.10950 A15 2.06088 0.00002 0.00000 -0.00013 -0.00013 2.06076 A16 2.20040 0.00002 0.00000 0.00024 0.00024 2.20063 A17 1.92879 -0.00001 0.00000 0.00014 0.00014 1.92893 A18 2.15399 -0.00002 0.00000 -0.00037 -0.00037 2.15362 A19 2.02518 0.00001 0.00000 0.00020 0.00020 2.02538 A20 1.87981 0.00002 0.00000 0.00013 0.00013 1.87993 A21 1.89490 -0.00001 0.00000 -0.00006 -0.00006 1.89485 A22 1.89498 -0.00002 0.00000 -0.00015 -0.00015 1.89484 A23 1.95662 -0.00000 0.00000 -0.00007 -0.00007 1.95655 A24 1.95655 0.00001 0.00000 0.00001 0.00001 1.95656 A25 1.87940 0.00000 0.00000 0.00013 0.00013 1.87954 A26 1.91355 0.00000 0.00000 0.00009 0.00009 1.91364 A27 1.93834 0.00000 0.00000 -0.00002 -0.00002 1.93832 A28 1.93835 0.00000 0.00000 -0.00000 -0.00000 1.93835 A29 1.88990 -0.00000 0.00000 -0.00011 -0.00011 1.88979 A30 1.88991 -0.00000 0.00000 -0.00012 -0.00012 1.88979 A31 1.89245 -0.00000 0.00000 0.00017 0.00017 1.89262 A32 1.97037 -0.00002 0.00000 -0.00148 -0.00148 1.96888 A33 1.91332 0.00004 0.00000 0.00076 0.00076 1.91408 A34 1.90207 -0.00006 0.00000 0.00077 0.00077 1.90284 A35 1.89296 0.00000 0.00000 0.00061 0.00061 1.89357 A36 1.89164 0.00002 0.00000 -0.00193 -0.00193 1.88971 A37 1.89191 0.00002 0.00000 0.00135 0.00135 1.89326 D1 3.09585 0.00030 0.00000 0.10528 0.10528 -3.08205 D2 0.93497 0.00045 0.00000 0.11721 0.11720 1.05216 D3 -1.11688 0.00024 0.00000 0.10358 0.10359 -1.01329 D4 3.00543 0.00039 0.00000 0.11551 0.11550 3.12093 D5 0.99608 0.00033 0.00000 0.10433 0.10434 1.10042 D6 -1.16480 0.00048 0.00000 0.11626 0.11625 -1.04855 D7 2.08122 0.00014 0.00000 0.00879 0.00878 2.09000 D8 -1.06197 0.00020 0.00000 0.00348 0.00348 -1.05850 D9 -2.03632 0.00001 0.00000 -0.00509 -0.00509 -2.04141 D10 1.10368 0.00008 0.00000 -0.01040 -0.01040 1.09328 D11 1.05139 -0.00006 0.00000 0.01710 0.01710 1.06850 D12 -3.11944 -0.00005 0.00000 0.01741 0.01742 -3.10202 D13 -1.05141 -0.00003 0.00000 0.01996 0.01996 -1.03144 D14 -1.10916 0.00018 0.00000 0.02966 0.02965 -1.07950 D15 1.00320 0.00019 0.00000 0.02997 0.02997 1.03316 D16 3.07123 0.00021 0.00000 0.03252 0.03251 3.10374 D17 3.13865 0.00002 0.00000 -0.00415 -0.00415 3.13450 D18 -0.00316 0.00001 0.00000 -0.00313 -0.00313 -0.00629 D19 -0.00132 -0.00004 0.00000 0.00122 0.00122 -0.00009 D20 3.14006 -0.00005 0.00000 0.00224 0.00224 -3.14088 D21 -0.00241 -0.00004 0.00000 0.00340 0.00340 0.00099 D22 3.13750 0.00005 0.00000 0.00421 0.00421 -3.14147 D23 3.13940 -0.00003 0.00000 0.00240 0.00240 -3.14139 D24 -0.00388 0.00005 0.00000 0.00321 0.00321 -0.00066 D25 -3.14051 -0.00004 0.00000 0.00019 0.00019 -3.14031 D26 -0.00054 0.00004 0.00000 0.00098 0.00098 0.00044 D27 -3.14135 0.00000 0.00000 -0.00039 -0.00039 3.14145 D28 -1.01903 0.00000 0.00000 -0.00043 -0.00043 -1.01946 D29 1.01956 -0.00001 0.00000 -0.00038 -0.00038 1.01917 D30 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14156 D31 -1.05373 0.00000 0.00000 -0.00014 -0.00014 -1.05386 D32 1.05373 0.00000 0.00000 0.00006 0.00006 1.05379 D33 1.05815 0.00000 0.00000 -0.00000 -0.00000 1.05815 D34 -3.13718 0.00000 0.00000 -0.00010 -0.00010 -3.13728 D35 -1.02972 0.00000 0.00000 0.00009 0.00009 -1.02963 D36 -1.05808 -0.00000 0.00000 -0.00013 -0.00013 -1.05821 D37 1.02978 -0.00000 0.00000 -0.00023 -0.00023 1.02955 D38 3.13723 -0.00000 0.00000 -0.00004 -0.00004 3.13720 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.196063 0.001800 NO RMS Displacement 0.037663 0.001200 NO Predicted change in Energy=-1.415030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063658 0.000717 0.051443 2 7 0 0.149372 -0.036946 1.512934 3 6 0 1.511703 -0.056347 1.934172 4 6 0 2.041920 0.891658 2.701276 5 6 0 3.458422 0.828651 3.123234 6 8 0 4.249792 -0.039965 2.835263 7 8 0 3.771347 1.894931 3.893888 8 6 0 5.134799 1.953949 4.373056 9 6 0 5.275991 3.209013 5.206247 10 1 0 6.297651 3.285116 5.585334 11 1 0 5.063999 4.099893 4.612371 12 1 0 4.594850 3.192391 6.058933 13 1 0 5.339055 1.051567 4.951993 14 1 0 5.805892 1.954764 3.512355 15 1 0 1.447766 1.732256 3.035660 16 1 0 2.136041 -0.896143 1.610929 17 6 0 -0.574134 -1.192795 2.050060 18 1 0 -0.166177 -2.155105 1.696039 19 1 0 -0.531204 -1.178764 3.139091 20 1 0 -1.620177 -1.131292 1.744284 21 1 0 -0.985568 0.076273 -0.239661 22 1 0 0.590100 0.878439 -0.323294 23 1 0 0.492945 -0.896835 -0.426507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464487 0.000000 3 C 2.375870 1.426100 0.000000 4 C 3.424750 2.419958 1.329771 0.000000 5 C 4.652504 3.780494 2.446795 1.479357 0.000000 6 O 5.027427 4.308364 2.882597 2.400119 1.209830 7 O 5.665632 4.745502 3.571269 2.328046 1.352325 8 C 6.943193 6.082634 4.807939 3.672766 2.374572 9 C 8.002099 7.103452 5.961452 4.701513 3.648099 10 H 8.959570 8.088378 6.884886 5.670774 4.489697 11 H 7.912567 7.132566 6.088176 4.803958 3.936551 12 H 8.173642 7.131409 6.088822 4.804652 3.936631 13 H 7.276640 6.320190 4.998334 3.995297 2.632648 14 H 6.983514 6.321456 4.997529 3.994437 2.632520 15 H 3.717464 2.671066 2.101539 1.082330 2.206108 16 H 2.744289 2.166720 1.095236 2.096174 2.647767 17 C 2.413653 1.465590 2.378163 3.407751 4.636751 18 H 2.721229 2.149348 2.697549 3.894735 4.906873 19 H 3.358364 2.100314 2.623951 3.331561 4.466216 20 H 2.642434 2.093423 3.316660 4.291750 5.615607 21 H 1.091478 2.091052 3.313532 4.298796 5.623538 22 H 1.089938 2.098548 2.611384 3.354993 4.484228 23 H 1.103776 2.149159 2.705012 3.921869 4.936802 6 7 8 9 10 6 O 0.000000 7 O 2.256861 0.000000 8 C 2.669034 1.446405 0.000000 9 C 4.150965 2.390199 1.513052 0.000000 10 H 4.776273 3.343025 2.143326 1.092377 0.000000 11 H 4.578152 2.655000 2.160408 1.091466 1.769863 12 H 4.578127 2.654992 2.160431 1.091468 1.769866 13 H 2.618871 2.070884 1.091412 2.173291 2.511726 14 H 2.618940 2.070875 1.091409 2.173294 2.511753 15 H 3.321488 2.482347 3.928357 4.641935 5.695050 16 H 2.588431 3.959321 4.974427 6.295864 7.113214 17 C 5.021536 5.640653 6.920277 7.972540 8.931477 18 H 5.027169 6.061140 7.221571 8.409073 9.300736 19 H 4.924134 5.341279 6.590914 7.566322 8.517252 20 H 6.069412 6.545789 7.877744 8.853280 9.846335 21 H 6.072698 6.559114 7.890609 8.870123 9.862683 22 H 4.920700 5.379425 6.623195 7.613473 8.560380 23 H 5.048491 6.099810 7.260137 8.453604 9.344814 11 12 13 14 15 11 H 0.000000 12 H 1.770933 0.000000 13 H 3.079495 2.522356 0.000000 14 H 2.522305 3.079514 1.762458 0.000000 15 H 4.600963 4.601773 4.390650 4.389763 0.000000 16 H 6.522420 6.522775 5.021512 5.021045 3.067909 17 C 8.146566 7.875235 6.958749 7.262932 3.689907 18 H 8.659372 8.384386 7.154828 7.473663 4.417123 19 H 7.832054 7.342268 6.536126 7.079344 3.521514 20 H 8.959321 8.714183 7.967759 8.233852 4.390881 21 H 8.736646 8.973491 8.240469 7.983125 4.403535 22 H 7.399616 7.881955 7.100085 6.563168 3.570318 23 H 8.441096 8.695305 7.497287 7.202337 4.450888 16 17 18 19 20 16 H 0.000000 17 C 2.761501 0.000000 18 H 2.625345 1.103539 0.000000 19 H 3.086965 1.089968 1.780137 0.000000 20 H 3.765933 1.091552 1.778942 1.770199 0.000000 21 H 3.756955 2.650025 3.065515 3.632841 2.407692 22 H 3.046357 3.358312 3.721834 4.180612 3.633073 23 H 2.617424 2.712865 2.553994 3.720465 3.038517 21 22 23 21 H 0.000000 22 H 1.770083 0.000000 23 H 1.779845 1.780924 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.525904 -0.089179 1.205252 2 7 0 -2.737916 -0.483209 0.035407 3 6 0 -1.506961 0.235772 -0.004306 4 6 0 -0.320877 -0.364489 0.030126 5 6 0 0.932901 0.418964 -0.022201 6 8 0 1.017923 1.623493 -0.096829 7 8 0 2.006872 -0.401422 0.026151 8 6 0 3.300958 0.243292 -0.015955 9 6 0 4.356622 -0.838705 0.048717 10 1 0 5.349848 -0.384944 0.018900 11 1 0 4.271253 -1.415239 0.971549 12 1 0 4.267948 -1.524157 -0.796029 13 1 0 3.368106 0.828130 -0.934996 14 1 0 3.371362 0.936459 0.824126 15 1 0 -0.245673 -1.442153 0.096613 16 1 0 -1.553459 1.327898 -0.072432 17 6 0 -3.497268 -0.276450 -1.200954 18 1 0 -3.773830 0.779728 -1.361579 19 1 0 -2.908164 -0.613153 -2.053959 20 1 0 -4.413899 -0.867621 -1.158632 21 1 0 -4.431600 -0.697141 1.242951 22 1 0 -2.949807 -0.271126 2.112431 23 1 0 -3.821853 0.973981 1.184565 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9253417 0.4556362 0.4465322 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5328663989 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999986 0.005380 0.000029 -0.000166 Ang= 0.62 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) = -479.905063279 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0041 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 -0.000135400 0.000086138 -0.000642812 2 7 0.001456437 -0.000332470 0.000265571 3 6 -0.000768237 -0.000541495 0.000312503 4 6 -0.000063183 0.000089024 0.000104330 5 6 0.000049362 0.000095660 -0.000170327 6 8 -0.000074127 -0.000083909 -0.000031160 7 8 -0.000075231 0.000046565 0.000010530 8 6 -0.000016708 -0.000030396 0.000008879 9 6 0.000004607 0.000000847 -0.000002630 10 1 -0.000010839 -0.000016437 -0.000013692 11 1 -0.000014298 0.000011921 0.000004988 12 1 -0.000012017 0.000012615 0.000002093 13 1 -0.000003649 -0.000010629 -0.000009368 14 1 -0.000008045 -0.000012608 -0.000012281 15 1 -0.000019245 0.000027577 0.000044036 16 1 -0.000156162 0.000205188 -0.000196394 17 6 -0.000029689 -0.000261872 0.000449268 18 1 0.000016460 0.000232807 -0.000004060 19 1 -0.000133229 -0.000040901 0.000109480 20 1 0.000063138 0.000158757 0.000038078 21 1 0.000032908 -0.000007625 -0.000185074 22 1 -0.000110806 0.000101563 -0.000283066 23 1 0.000007952 0.000269679 0.000201108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456437 RMS 0.000257006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098004 RMS 0.000193118 Search for a saddle point. Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00400 0.00391 0.00430 0.00594 0.01050 Eigenvalues --- 0.01077 0.01837 0.02077 0.02311 0.03006 Eigenvalues --- 0.03477 0.05358 0.05600 0.05616 0.05832 Eigenvalues --- 0.06620 0.06722 0.06860 0.07245 0.07303 Eigenvalues --- 0.11342 0.13614 0.14878 0.15790 0.15967 Eigenvalues --- 0.15985 0.15999 0.16000 0.16001 0.16004 Eigenvalues --- 0.16026 0.16093 0.16375 0.16687 0.17068 Eigenvalues --- 0.21667 0.21938 0.22012 0.24985 0.25003 Eigenvalues --- 0.25007 0.26300 0.29367 0.29636 0.31049 Eigenvalues --- 0.32539 0.34165 0.34551 0.34800 0.34894 Eigenvalues --- 0.34895 0.34964 0.34964 0.35051 0.35114 Eigenvalues --- 0.35123 0.35720 0.37641 0.37745 0.38728 Eigenvalues --- 0.54332 0.59099 1.00237 Eigenvectors required to have negative eigenvalues: D8 D7 D10 D9 D20 1 -0.50339 -0.49886 -0.49723 -0.49270 0.04700 D18 D19 D17 D11 D22 1 0.04242 0.03618 0.03160 0.01289 0.01288 RFO step: Lambda0=7.392957621D-06 Lambda=-2.94071423D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01789281 RMS(Int)= 0.00011838 Iteration 2 RMS(Cart)= 0.00018294 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76748 0.00093 0.00000 0.00240 0.00240 2.76988 R2 2.06260 0.00002 0.00000 -0.00005 -0.00005 2.06255 R3 2.05968 0.00013 0.00000 0.00044 0.00044 2.06013 R4 2.08583 -0.00030 0.00000 -0.00105 -0.00105 2.08478 R5 2.69494 -0.00110 0.00000 -0.00442 -0.00442 2.69052 R6 2.76956 0.00019 0.00000 -0.00004 -0.00004 2.76953 R7 2.51290 -0.00004 0.00000 0.00011 0.00011 2.51302 R8 2.06970 -0.00019 0.00000 -0.00032 -0.00032 2.06937 R9 2.79558 -0.00022 0.00000 -0.00065 -0.00065 2.79493 R10 2.04531 0.00005 0.00000 0.00012 0.00012 2.04543 R11 2.28625 0.00002 0.00000 0.00003 0.00003 2.28628 R12 2.55552 -0.00004 0.00000 -0.00003 -0.00003 2.55549 R13 2.73331 -0.00007 0.00000 -0.00026 -0.00026 2.73305 R14 2.85925 -0.00000 0.00000 0.00003 0.00003 2.85928 R15 2.06247 0.00000 0.00000 0.00002 0.00002 2.06249 R16 2.06246 0.00000 0.00000 0.00003 0.00003 2.06249 R17 2.06429 -0.00002 0.00000 -0.00006 -0.00006 2.06423 R18 2.06257 0.00001 0.00000 0.00003 0.00003 2.06261 R19 2.06258 0.00001 0.00000 0.00003 0.00003 2.06261 R20 2.08539 -0.00020 0.00000 -0.00057 -0.00057 2.08482 R21 2.05974 0.00010 0.00000 0.00037 0.00037 2.06011 R22 2.06274 -0.00006 0.00000 -0.00024 -0.00024 2.06250 A1 1.90097 0.00025 0.00000 0.00115 0.00115 1.90212 A2 1.91299 0.00037 0.00000 0.00201 0.00201 1.91500 A3 1.96975 -0.00024 0.00000 -0.00122 -0.00122 1.96852 A4 1.89321 -0.00026 0.00000 -0.00114 -0.00114 1.89208 A5 1.89091 -0.00003 0.00000 -0.00020 -0.00020 1.89071 A6 1.89453 -0.00010 0.00000 -0.00066 -0.00066 1.89387 A7 1.92947 0.00010 0.00000 0.00211 0.00210 1.93158 A8 1.93599 0.00037 0.00000 0.00321 0.00321 1.93920 A9 1.93115 -0.00027 0.00000 -0.00005 -0.00006 1.93109 A10 2.14313 -0.00021 0.00000 -0.00055 -0.00056 2.14257 A11 2.05761 -0.00004 0.00000 -0.00015 -0.00016 2.05746 A12 2.08242 0.00025 0.00000 0.00074 0.00073 2.08316 A13 2.11293 -0.00014 0.00000 -0.00049 -0.00049 2.11244 A14 2.10950 0.00009 0.00000 0.00023 0.00023 2.10972 A15 2.06076 0.00006 0.00000 0.00026 0.00026 2.06102 A16 2.20063 -0.00008 0.00000 -0.00025 -0.00025 2.20038 A17 1.92893 -0.00009 0.00000 -0.00033 -0.00033 1.92860 A18 2.15362 0.00017 0.00000 0.00059 0.00059 2.15421 A19 2.02538 -0.00007 0.00000 -0.00022 -0.00022 2.02516 A20 1.87993 -0.00003 0.00000 -0.00016 -0.00016 1.87977 A21 1.89485 0.00000 0.00000 -0.00003 -0.00003 1.89482 A22 1.89484 -0.00000 0.00000 -0.00002 -0.00002 1.89482 A23 1.95655 0.00002 0.00000 0.00014 0.00014 1.95669 A24 1.95656 0.00002 0.00000 0.00012 0.00012 1.95668 A25 1.87954 -0.00001 0.00000 -0.00005 -0.00005 1.87949 A26 1.91364 -0.00003 0.00000 -0.00013 -0.00013 1.91350 A27 1.93832 0.00001 0.00000 0.00006 0.00006 1.93837 A28 1.93835 0.00001 0.00000 0.00003 0.00003 1.93838 A29 1.88979 0.00001 0.00000 0.00011 0.00011 1.88990 A30 1.88979 0.00001 0.00000 0.00010 0.00010 1.88989 A31 1.89262 -0.00002 0.00000 -0.00016 -0.00016 1.89246 A32 1.96888 -0.00016 0.00000 -0.00015 -0.00015 1.96874 A33 1.91408 0.00022 0.00000 0.00070 0.00070 1.91478 A34 1.90284 -0.00021 0.00000 -0.00124 -0.00124 1.90161 A35 1.89357 0.00004 0.00000 0.00049 0.00049 1.89405 A36 1.88971 0.00016 0.00000 0.00126 0.00126 1.89097 A37 1.89326 -0.00006 0.00000 -0.00111 -0.00111 1.89216 D1 -3.08205 -0.00011 0.00000 -0.01836 -0.01835 -3.10041 D2 1.05216 -0.00010 0.00000 -0.02201 -0.02201 1.03015 D3 -1.01329 -0.00006 0.00000 -0.01787 -0.01787 -1.03116 D4 3.12093 -0.00005 0.00000 -0.02153 -0.02153 3.09940 D5 1.10042 -0.00009 0.00000 -0.01811 -0.01811 1.08231 D6 -1.04855 -0.00008 0.00000 -0.02177 -0.02177 -1.07032 D7 2.09000 -0.00018 0.00000 -0.02866 -0.02865 2.06135 D8 -1.05850 0.00000 0.00000 -0.02047 -0.02047 -1.07896 D9 -2.04141 0.00018 0.00000 -0.02312 -0.02312 -2.06453 D10 1.09328 0.00036 0.00000 -0.01493 -0.01494 1.07834 D11 1.06850 0.00005 0.00000 0.00126 0.00126 1.06976 D12 -3.10202 0.00015 0.00000 0.00228 0.00228 -3.09974 D13 -1.03144 0.00009 0.00000 0.00062 0.00062 -1.03083 D14 -1.07950 -0.00015 0.00000 -0.00364 -0.00364 -1.08314 D15 1.03316 -0.00005 0.00000 -0.00262 -0.00262 1.03054 D16 3.10374 -0.00011 0.00000 -0.00429 -0.00429 3.09946 D17 3.13450 0.00018 0.00000 0.00806 0.00806 -3.14063 D18 -0.00629 0.00013 0.00000 0.00710 0.00710 0.00081 D19 -0.00009 -0.00000 0.00000 -0.00024 -0.00024 -0.00034 D20 -3.14088 -0.00005 0.00000 -0.00120 -0.00120 3.14110 D21 0.00099 -0.00005 0.00000 -0.00110 -0.00110 -0.00012 D22 -3.14147 0.00001 0.00000 -0.00026 -0.00026 3.14145 D23 -3.14139 -0.00001 0.00000 -0.00017 -0.00017 -3.14156 D24 -0.00066 0.00005 0.00000 0.00067 0.00067 0.00000 D25 -3.14031 -0.00006 0.00000 -0.00152 -0.00152 3.14135 D26 0.00044 0.00001 0.00000 -0.00071 -0.00071 -0.00027 D27 3.14145 -0.00000 0.00000 -0.00010 -0.00010 3.14135 D28 -1.01946 0.00001 0.00000 -0.00005 -0.00005 -1.01951 D29 1.01917 -0.00001 0.00000 -0.00014 -0.00014 1.01904 D30 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D31 -1.05386 0.00000 0.00000 0.00009 0.00009 -1.05377 D32 1.05379 0.00000 0.00000 -0.00005 -0.00005 1.05374 D33 1.05815 0.00001 0.00000 0.00007 0.00007 1.05821 D34 -3.13728 0.00001 0.00000 0.00015 0.00015 -3.13713 D35 -1.02963 0.00000 0.00000 0.00001 0.00001 -1.02962 D36 -1.05821 -0.00001 0.00000 -0.00005 -0.00005 -1.05826 D37 1.02955 -0.00001 0.00000 0.00003 0.00003 1.02958 D38 3.13720 -0.00001 0.00000 -0.00011 -0.00011 3.13709 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.062191 0.001800 NO RMS Displacement 0.017910 0.001200 NO Predicted change in Energy=-1.104145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070085 0.017209 0.058300 2 7 0 0.149935 -0.043185 1.520635 3 6 0 1.507423 -0.067690 1.949267 4 6 0 2.039708 0.885734 2.708284 5 6 0 3.455692 0.822425 3.130735 6 8 0 4.244157 -0.051524 2.850978 7 8 0 3.771225 1.894706 3.891913 8 6 0 5.134145 1.953192 4.372240 9 6 0 5.278641 3.215492 5.193878 10 1 0 6.300056 3.291416 5.573569 11 1 0 5.070518 4.101572 4.591479 12 1 0 4.596260 3.209286 6.045733 13 1 0 5.334349 1.055448 4.959758 14 1 0 5.806319 1.943512 3.512418 15 1 0 1.447858 1.731209 3.034576 16 1 0 2.129190 -0.911813 1.632991 17 6 0 -0.577376 -1.204086 2.041430 18 1 0 -0.170022 -2.162460 1.677126 19 1 0 -0.539213 -1.203369 3.130925 20 1 0 -1.622074 -1.135469 1.733032 21 1 0 -0.978712 0.077237 -0.237825 22 1 0 0.581043 0.910509 -0.301444 23 1 0 0.518836 -0.863925 -0.430898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465758 0.000000 3 C 2.376743 1.423762 0.000000 4 C 3.414113 2.417570 1.329832 0.000000 5 C 4.642259 3.777531 2.446207 1.479015 0.000000 6 O 5.022614 4.304943 2.881503 2.399669 1.209846 7 O 5.649781 4.742586 3.570669 2.327478 1.352309 8 C 6.928406 6.079434 4.807065 3.672023 2.374272 9 C 7.983247 7.100375 5.960610 4.700706 3.647803 10 H 8.941541 8.085161 6.883930 5.669897 4.489294 11 H 7.888983 7.128901 6.087666 4.803524 3.936272 12 H 8.156284 7.129158 6.087735 4.803480 3.936396 13 H 7.267373 6.317651 4.996985 3.994070 2.632295 14 H 6.967493 6.317345 4.996888 3.994107 2.632103 15 H 3.700577 2.669288 2.101780 1.082396 2.206022 16 H 2.753661 2.164391 1.095066 2.096530 2.647721 17 C 2.417348 1.465571 2.376189 3.414846 4.643164 18 H 2.725657 2.148996 2.697395 3.903547 4.916129 19 H 3.361857 2.100949 2.621984 3.345716 4.479187 20 H 2.645146 2.092417 3.313707 4.294767 5.618775 21 H 1.091453 2.092971 3.314400 4.294658 5.618403 22 H 1.090173 2.101275 2.623119 3.344665 4.477859 23 H 1.103218 2.148996 2.697495 3.902413 4.914686 6 7 8 9 10 6 O 0.000000 7 O 2.257215 0.000000 8 C 2.669307 1.446265 0.000000 9 C 4.151233 2.389956 1.513067 0.000000 10 H 4.776450 3.342716 2.143218 1.092346 0.000000 11 H 4.578256 2.654772 2.160475 1.091484 1.769921 12 H 4.578572 2.654759 2.160480 1.091485 1.769917 13 H 2.619325 2.070749 1.091423 2.173409 2.511754 14 H 2.618783 2.070750 1.091424 2.173404 2.511765 15 H 3.321315 2.481893 3.927764 4.641183 5.694257 16 H 2.587793 3.959237 4.974082 6.295523 7.112764 17 C 5.023042 5.651295 6.929830 7.985207 8.943412 18 H 5.031794 6.074480 7.234391 8.424835 9.316058 19 H 4.928058 5.362560 6.609972 7.591412 8.540797 20 H 6.069382 6.552129 7.883637 8.861613 9.854297 21 H 6.069238 6.551324 7.882825 8.860390 9.853107 22 H 4.927644 5.360051 6.607666 7.588079 8.537658 23 H 5.030777 6.072461 7.232382 8.422321 9.313592 11 12 13 14 15 11 H 0.000000 12 H 1.770861 0.000000 13 H 3.079628 2.522525 0.000000 14 H 2.522499 3.079628 1.762444 0.000000 15 H 4.600678 4.600458 4.389509 4.389714 0.000000 16 H 6.522123 6.522437 5.021010 5.020598 3.068260 17 C 8.157908 7.891692 6.969263 7.267926 3.701873 18 H 8.671494 8.405821 7.171381 7.479569 4.429544 19 H 7.857780 7.371616 6.553291 7.093249 3.545347 20 H 8.965941 8.726051 7.975192 8.235737 4.397310 21 H 8.724141 8.965108 8.235685 7.973955 4.396871 22 H 7.367426 7.854489 7.091909 6.551042 3.543155 23 H 8.402276 8.669671 7.478792 7.168607 4.428015 16 17 18 19 20 16 H 0.000000 17 C 2.752771 0.000000 18 H 2.617717 1.103239 0.000000 19 H 3.073953 1.090164 1.780362 0.000000 20 H 3.759256 1.091426 1.779407 1.769549 0.000000 21 H 3.759951 2.645347 3.055692 3.630646 2.401842 22 H 3.075655 3.361920 3.731216 4.183852 3.630267 23 H 2.618238 2.725766 2.569919 3.731123 3.056113 21 22 23 21 H 0.000000 22 H 1.769527 0.000000 23 H 1.779245 1.780237 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.508680 -0.189637 1.208665 2 7 0 -2.736099 -0.482027 -0.002150 3 6 0 -1.507177 0.236893 -0.000039 4 6 0 -0.321363 -0.365014 -0.002293 5 6 0 0.932172 0.419921 0.001254 6 8 0 1.016951 1.626783 0.006195 7 8 0 2.005817 -0.402282 -0.001762 8 6 0 3.299883 0.243527 0.000920 9 6 0 4.355208 -0.840745 -0.002762 10 1 0 5.348494 -0.386214 -0.000877 11 1 0 4.267760 -1.476203 0.880348 12 1 0 4.268190 -1.469780 -0.890502 13 1 0 3.368941 0.886982 -0.877944 14 1 0 3.368497 0.880555 0.884489 15 1 0 -0.246495 -1.444808 -0.006641 16 1 0 -1.553877 1.330951 0.004836 17 6 0 -3.510541 -0.177908 -1.208654 18 1 0 -3.791190 0.886684 -1.279492 19 1 0 -2.931751 -0.443080 -2.093607 20 1 0 -4.424498 -0.774447 -1.202987 21 1 0 -4.423153 -0.785380 1.198830 22 1 0 -2.928767 -0.463658 2.090193 23 1 0 -3.788606 0.874342 1.290396 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9199937 0.4559498 0.4469187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.6035378165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.29D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999347 -0.036124 -0.000607 0.000031 Ang= -4.14 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) = -479.905072757 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0041 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 -0.000041753 -0.000017199 -0.000074886 2 7 -0.000134048 -0.000024979 -0.000070083 3 6 0.000295687 0.000099710 -0.000039753 4 6 0.000023494 0.000019540 0.000031371 5 6 -0.000060849 -0.000008594 -0.000007444 6 8 0.000029594 0.000011684 0.000019581 7 8 0.000021324 -0.000016563 0.000006814 8 6 0.000013849 0.000020200 0.000002557 9 6 0.000014926 -0.000006648 0.000003733 10 1 0.000002875 0.000006214 0.000004289 11 1 -0.000000211 -0.000003134 -0.000000878 12 1 0.000000090 -0.000001998 -0.000002683 13 1 0.000003658 0.000001931 0.000002713 14 1 0.000004140 0.000001879 0.000005731 15 1 0.000002489 -0.000013950 -0.000009971 16 1 -0.000024189 -0.000004402 0.000038487 17 6 -0.000170069 -0.000059267 -0.000017213 18 1 0.000011531 0.000014890 -0.000003724 19 1 0.000015711 0.000021901 -0.000023606 20 1 -0.000016519 -0.000027275 0.000008238 21 1 0.000000229 0.000005419 0.000045044 22 1 -0.000000909 -0.000009338 0.000067551 23 1 0.000008950 -0.000010021 0.000014131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295687 RMS 0.000051643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324707 RMS 0.000044603 Search for a saddle point. Step number 15 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00479 0.00275 0.00397 0.00594 0.01045 Eigenvalues --- 0.01075 0.01904 0.02086 0.02313 0.03017 Eigenvalues --- 0.03467 0.05358 0.05600 0.05618 0.05832 Eigenvalues --- 0.06680 0.06731 0.06884 0.07263 0.07302 Eigenvalues --- 0.11342 0.13615 0.14748 0.15790 0.15972 Eigenvalues --- 0.15986 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16030 0.16104 0.16408 0.16701 0.17139 Eigenvalues --- 0.21679 0.21938 0.22007 0.24992 0.25004 Eigenvalues --- 0.25025 0.26568 0.29359 0.29638 0.31048 Eigenvalues --- 0.32552 0.34268 0.34551 0.34807 0.34895 Eigenvalues --- 0.34895 0.34964 0.34965 0.35051 0.35114 Eigenvalues --- 0.35126 0.35721 0.37646 0.37745 0.38732 Eigenvalues --- 0.54332 0.59095 1.00238 Eigenvectors required to have negative eigenvalues: D8 D10 D7 D9 D20 1 -0.51268 -0.49989 -0.49282 -0.48003 0.05304 D19 D11 D12 D13 D18 1 0.04100 0.04043 0.03580 0.03448 0.03290 RFO step: Lambda0=1.140610876D-07 Lambda=-1.04401796D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241566 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76988 -0.00005 0.00000 -0.00015 -0.00015 2.76973 R2 2.06255 -0.00001 0.00000 -0.00007 -0.00007 2.06248 R3 2.06013 -0.00003 0.00000 -0.00008 -0.00008 2.06005 R4 2.08478 0.00001 0.00000 0.00003 0.00003 2.08481 R5 2.69052 0.00032 0.00000 0.00128 0.00128 2.69180 R6 2.76953 0.00011 0.00000 0.00031 0.00031 2.76984 R7 2.51302 0.00006 0.00000 0.00007 0.00007 2.51308 R8 2.06937 -0.00002 0.00000 -0.00007 -0.00007 2.06930 R9 2.79493 0.00004 0.00000 0.00008 0.00008 2.79501 R10 2.04543 -0.00002 0.00000 -0.00003 -0.00003 2.04540 R11 2.28628 0.00001 0.00000 0.00001 0.00001 2.28628 R12 2.55549 0.00003 0.00000 0.00005 0.00005 2.55554 R13 2.73305 0.00004 0.00000 0.00011 0.00011 2.73315 R14 2.85928 0.00000 0.00000 -0.00001 -0.00001 2.85927 R15 2.06249 0.00000 0.00000 -0.00000 -0.00000 2.06249 R16 2.06249 -0.00000 0.00000 -0.00001 -0.00001 2.06249 R17 2.06423 0.00000 0.00000 0.00001 0.00001 2.06424 R18 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R19 2.06261 -0.00000 0.00000 -0.00001 -0.00001 2.06260 R20 2.08482 -0.00001 0.00000 -0.00001 -0.00001 2.08480 R21 2.06011 -0.00002 0.00000 -0.00007 -0.00007 2.06004 R22 2.06250 0.00001 0.00000 0.00000 0.00000 2.06250 A1 1.90212 -0.00005 0.00000 -0.00033 -0.00033 1.90179 A2 1.91500 -0.00008 0.00000 -0.00053 -0.00053 1.91447 A3 1.96852 0.00000 0.00000 0.00007 0.00007 1.96860 A4 1.89208 0.00005 0.00000 0.00022 0.00022 1.89230 A5 1.89071 0.00004 0.00000 0.00034 0.00034 1.89105 A6 1.89387 0.00004 0.00000 0.00025 0.00025 1.89413 A7 1.93158 -0.00000 0.00000 0.00012 0.00012 1.93170 A8 1.93920 -0.00008 0.00000 -0.00020 -0.00020 1.93900 A9 1.93109 0.00010 0.00000 0.00069 0.00069 1.93178 A10 2.14257 0.00003 0.00000 0.00007 0.00007 2.14264 A11 2.05746 -0.00002 0.00000 -0.00011 -0.00011 2.05735 A12 2.08316 -0.00001 0.00000 0.00004 0.00004 2.08319 A13 2.11244 0.00003 0.00000 0.00011 0.00011 2.11255 A14 2.10972 -0.00002 0.00000 -0.00011 -0.00011 2.10961 A15 2.06102 -0.00001 0.00000 0.00000 0.00000 2.06103 A16 2.20038 0.00002 0.00000 0.00007 0.00007 2.20045 A17 1.92860 0.00004 0.00000 0.00014 0.00014 1.92874 A18 2.15421 -0.00006 0.00000 -0.00021 -0.00021 2.15400 A19 2.02516 0.00003 0.00000 0.00010 0.00010 2.02526 A20 1.87977 0.00001 0.00000 0.00006 0.00006 1.87983 A21 1.89482 -0.00000 0.00000 0.00001 0.00001 1.89483 A22 1.89482 0.00000 0.00000 0.00003 0.00003 1.89485 A23 1.95669 -0.00001 0.00000 -0.00005 -0.00005 1.95664 A24 1.95668 -0.00001 0.00000 -0.00004 -0.00004 1.95665 A25 1.87949 0.00000 0.00000 -0.00001 -0.00001 1.87947 A26 1.91350 0.00001 0.00000 0.00008 0.00008 1.91358 A27 1.93837 -0.00001 0.00000 -0.00003 -0.00003 1.93834 A28 1.93838 -0.00000 0.00000 -0.00003 -0.00003 1.93835 A29 1.88990 -0.00000 0.00000 -0.00001 -0.00001 1.88989 A30 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88989 A31 1.89246 0.00000 0.00000 -0.00001 -0.00001 1.89245 A32 1.96874 -0.00003 0.00000 -0.00017 -0.00017 1.96857 A33 1.91478 -0.00004 0.00000 -0.00030 -0.00030 1.91449 A34 1.90161 0.00006 0.00000 0.00025 0.00025 1.90185 A35 1.89405 0.00002 0.00000 0.00005 0.00005 1.89411 A36 1.89097 -0.00001 0.00000 0.00003 0.00003 1.89101 A37 1.89216 0.00000 0.00000 0.00015 0.00015 1.89230 D1 -3.10041 0.00005 0.00000 -0.00023 -0.00023 -3.10064 D2 1.03015 -0.00003 0.00000 -0.00106 -0.00106 1.02909 D3 -1.03116 0.00003 0.00000 -0.00048 -0.00048 -1.03164 D4 3.09940 -0.00004 0.00000 -0.00130 -0.00130 3.09810 D5 1.08231 0.00003 0.00000 -0.00048 -0.00048 1.08183 D6 -1.07032 -0.00004 0.00000 -0.00131 -0.00131 -1.07163 D7 2.06135 0.00003 0.00000 0.00336 0.00336 2.06471 D8 -1.07896 -0.00001 0.00000 0.00169 0.00169 -1.07727 D9 -2.06453 -0.00000 0.00000 0.00367 0.00367 -2.06086 D10 1.07834 -0.00004 0.00000 0.00200 0.00200 1.08035 D11 1.06976 0.00002 0.00000 0.00211 0.00211 1.07187 D12 -3.09974 -0.00000 0.00000 0.00185 0.00185 -3.09789 D13 -1.03083 0.00001 0.00000 0.00200 0.00200 -1.02882 D14 -1.08314 0.00001 0.00000 0.00160 0.00160 -1.08154 D15 1.03054 -0.00002 0.00000 0.00135 0.00135 1.03189 D16 3.09946 -0.00001 0.00000 0.00150 0.00150 3.10096 D17 -3.14063 -0.00003 0.00000 -0.00137 -0.00137 3.14119 D18 0.00081 -0.00003 0.00000 -0.00118 -0.00118 -0.00036 D19 -0.00034 0.00001 0.00000 0.00033 0.00033 -0.00001 D20 3.14110 0.00001 0.00000 0.00052 0.00052 -3.14156 D21 -0.00012 0.00000 0.00000 0.00027 0.00027 0.00016 D22 3.14145 0.00000 0.00000 0.00017 0.00017 -3.14157 D23 -3.14156 -0.00000 0.00000 0.00008 0.00008 -3.14147 D24 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 D25 3.14135 0.00001 0.00000 0.00033 0.00033 -3.14150 D26 -0.00027 0.00001 0.00000 0.00023 0.00023 -0.00004 D27 3.14135 0.00000 0.00000 0.00016 0.00016 3.14151 D28 -1.01951 -0.00000 0.00000 0.00014 0.00014 -1.01937 D29 1.01904 0.00000 0.00000 0.00015 0.00015 1.01919 D30 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D31 -1.05377 0.00000 0.00000 0.00003 0.00003 -1.05375 D32 1.05374 -0.00000 0.00000 -0.00003 -0.00003 1.05371 D33 1.05821 -0.00000 0.00000 -0.00002 -0.00002 1.05819 D34 -3.13713 -0.00000 0.00000 0.00000 0.00000 -3.13713 D35 -1.02962 -0.00000 0.00000 -0.00005 -0.00005 -1.02967 D36 -1.05826 0.00000 0.00000 0.00006 0.00006 -1.05820 D37 1.02958 0.00001 0.00000 0.00009 0.00009 1.02966 D38 3.13709 0.00000 0.00000 0.00003 0.00003 3.13712 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008636 0.001800 NO RMS Displacement 0.002415 0.001200 NO Predicted change in Energy=-4.649791D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068850 0.014966 0.056989 2 7 0 0.150117 -0.042885 1.519270 3 6 0 1.508617 -0.066527 1.946998 4 6 0 2.040543 0.886347 2.707019 5 6 0 3.456500 0.823153 3.129717 6 8 0 4.245469 -0.050084 2.849149 7 8 0 3.771614 1.894698 3.892149 8 6 0 5.134583 1.953396 4.372478 9 6 0 5.278445 3.214683 5.195775 10 1 0 6.299841 3.290758 5.575504 11 1 0 5.069726 4.101420 4.594555 12 1 0 4.596122 3.206941 6.047661 13 1 0 5.335387 1.055020 4.958822 14 1 0 5.806731 1.945250 3.512624 15 1 0 1.448282 1.731205 3.034102 16 1 0 2.130524 -0.910326 1.630265 17 6 0 -0.577663 -1.202539 2.042639 18 1 0 -0.169883 -2.161771 1.681102 19 1 0 -0.539952 -1.198799 3.132108 20 1 0 -1.622197 -1.134938 1.733466 21 1 0 -0.980314 0.074122 -0.237880 22 1 0 0.579061 0.908059 -0.304199 23 1 0 0.517639 -0.866721 -0.431212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465679 0.000000 3 C 2.377331 1.424441 0.000000 4 C 3.416070 2.418250 1.329867 0.000000 5 C 4.644459 3.778325 2.446346 1.479055 0.000000 6 O 5.024394 4.305873 2.881754 2.399751 1.209849 7 O 5.652636 4.743420 3.570878 2.327641 1.352334 8 C 6.931277 6.080366 4.807357 3.672252 2.374419 9 C 7.986563 7.101281 5.960914 4.700964 3.647944 10 H 8.944834 8.086119 6.884275 5.670187 4.489491 11 H 7.892868 7.129881 6.087925 4.803690 3.936404 12 H 8.159231 7.129844 6.087999 4.803752 3.936443 13 H 7.269531 6.318461 4.997312 3.994379 2.632414 14 H 6.970702 6.318500 4.997222 3.994302 2.632357 15 H 3.702905 2.669709 2.101732 1.082377 2.206047 16 H 2.753518 2.164899 1.095027 2.096552 2.647928 17 C 2.417252 1.465734 2.377442 3.414652 4.643236 18 H 2.726339 2.149015 2.697797 3.902501 4.915172 19 H 3.361581 2.100852 2.623578 3.344770 4.478831 20 H 2.644333 2.092739 3.314980 4.295237 5.619325 21 H 1.091418 2.092639 3.314853 4.296245 5.620239 22 H 1.090131 2.100792 2.623315 3.347213 4.480921 23 H 1.103234 2.148990 2.697820 3.903970 4.916584 6 7 8 9 10 6 O 0.000000 7 O 2.257115 0.000000 8 C 2.669268 1.446322 0.000000 9 C 4.151193 2.390050 1.513063 0.000000 10 H 4.776472 3.342843 2.143276 1.092351 0.000000 11 H 4.578300 2.654824 2.160447 1.091482 1.769920 12 H 4.578390 2.654813 2.160453 1.091482 1.769919 13 H 2.619141 2.070806 1.091422 2.173369 2.511771 14 H 2.618988 2.070821 1.091420 2.173372 2.511777 15 H 3.321363 2.482105 3.928032 4.641518 5.694607 16 H 2.588182 3.959477 4.974436 6.295869 7.113172 17 C 5.024063 5.650643 6.929490 7.984241 8.942645 18 H 5.031788 6.072814 7.232944 8.422794 9.314170 19 H 4.929489 5.360689 6.608722 7.588892 8.538681 20 H 6.070516 6.552237 7.883925 8.861470 9.854275 21 H 6.070749 6.553813 7.885369 8.863397 9.856107 22 H 4.929928 5.364251 6.611870 7.593053 8.542570 23 H 5.032333 6.074968 7.234962 8.425326 9.316605 11 12 13 14 15 11 H 0.000000 12 H 1.770851 0.000000 13 H 3.079581 2.522469 0.000000 14 H 2.522463 3.079587 1.762431 0.000000 15 H 4.600846 4.600895 4.389916 4.389861 0.000000 16 H 6.522539 6.522611 5.021257 5.021165 3.068208 17 C 8.157037 7.889979 6.968849 7.268419 3.700582 18 H 8.670021 8.402662 7.169323 7.479440 4.427678 19 H 7.854907 7.368192 6.552571 7.092970 3.542260 20 H 8.965886 8.725348 7.975388 8.236622 4.397076 21 H 8.727803 8.967677 8.237473 7.976929 4.398849 22 H 7.373020 7.859248 7.095325 6.555337 3.546459 23 H 8.406084 8.672056 7.480391 7.171856 4.429867 16 17 18 19 20 16 H 0.000000 17 C 2.754944 0.000000 18 H 2.619269 1.103231 0.000000 19 H 3.077367 1.090128 1.780361 0.000000 20 H 3.760853 1.091426 1.779422 1.769614 0.000000 21 H 3.759843 2.644383 3.055897 3.629197 2.400009 22 H 3.075015 3.361589 3.731781 4.183210 3.629249 23 H 2.617821 2.726243 2.571325 3.731759 3.055597 21 22 23 21 H 0.000000 22 H 1.769604 0.000000 23 H 1.779446 1.780379 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.511571 -0.175805 1.208898 2 7 0 -2.736633 -0.481775 0.003051 3 6 0 -1.507015 0.237294 -0.000567 4 6 0 -0.321217 -0.364720 0.002462 5 6 0 0.932498 0.419997 -0.001997 6 8 0 1.017590 1.626833 -0.008365 7 8 0 2.006120 -0.402271 0.002211 8 6 0 3.300338 0.243357 -0.001394 9 6 0 4.355557 -0.841004 0.004325 10 1 0 5.348927 -0.386647 0.001760 11 1 0 4.268320 -1.468461 0.893156 12 1 0 4.268117 -1.478008 -0.877669 13 1 0 3.369198 0.878838 -0.886054 14 1 0 3.369396 0.888332 0.876351 15 1 0 -0.246558 -1.444504 0.008232 16 1 0 -1.553665 1.331312 -0.006446 17 6 0 -3.509335 -0.192047 -1.208298 18 1 0 -3.788574 0.871909 -1.292798 19 1 0 -2.929446 -0.468916 -2.088895 20 1 0 -4.424011 -0.787394 -1.196493 21 1 0 -4.426074 -0.771497 1.203462 22 1 0 -2.933235 -0.440611 2.094218 23 1 0 -3.791178 0.889139 1.278468 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9199309 0.4558102 0.4467786 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5556614992 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005045 0.000082 0.000021 Ang= 0.58 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) = -479.905073047 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0041 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 0.000026679 0.000001114 -0.000003393 2 7 0.000117774 0.000000719 0.000032422 3 6 -0.000123065 -0.000021974 -0.000012283 4 6 -0.000033113 -0.000002946 -0.000002611 5 6 0.000017654 0.000007181 -0.000013631 6 8 -0.000006778 -0.000007472 0.000001280 7 8 -0.000005952 0.000004752 0.000003802 8 6 0.000003478 -0.000005212 0.000002021 9 6 -0.000003522 0.000000800 -0.000001007 10 1 -0.000000516 -0.000001754 -0.000001401 11 1 0.000000234 0.000001034 0.000000195 12 1 0.000000184 0.000000197 0.000000486 13 1 -0.000001126 -0.000000809 -0.000001263 14 1 -0.000002711 -0.000000888 -0.000002212 15 1 0.000000965 0.000000273 0.000000727 16 1 -0.000013904 0.000014020 -0.000015649 17 6 0.000034262 -0.000004548 0.000023476 18 1 -0.000011255 0.000005177 -0.000002159 19 1 0.000002285 -0.000007878 0.000003630 20 1 0.000003705 0.000011044 0.000003647 21 1 0.000000611 0.000005692 -0.000003723 22 1 0.000004387 -0.000001866 -0.000010849 23 1 -0.000010278 0.000003343 -0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123065 RMS 0.000022974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174199 RMS 0.000019700 Search for a saddle point. Step number 16 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00984 0.00359 0.00488 0.00594 0.01041 Eigenvalues --- 0.01074 0.01933 0.02096 0.02313 0.03026 Eigenvalues --- 0.03372 0.05359 0.05600 0.05620 0.05832 Eigenvalues --- 0.06694 0.06732 0.06945 0.07285 0.07303 Eigenvalues --- 0.11343 0.13615 0.14613 0.15801 0.15985 Eigenvalues --- 0.15990 0.15999 0.16000 0.16004 0.16009 Eigenvalues --- 0.16034 0.16148 0.16436 0.16718 0.17268 Eigenvalues --- 0.21698 0.21941 0.22004 0.24996 0.25006 Eigenvalues --- 0.25043 0.28194 0.29433 0.29643 0.31049 Eigenvalues --- 0.32639 0.34341 0.34551 0.34813 0.34895 Eigenvalues --- 0.34895 0.34964 0.34966 0.35054 0.35114 Eigenvalues --- 0.35167 0.35722 0.37655 0.37745 0.38736 Eigenvalues --- 0.54333 0.59137 1.00237 Eigenvectors required to have negative eigenvalues: D9 D7 D10 D8 D18 1 -0.52094 -0.49809 -0.49368 -0.47083 0.05770 R5 D17 D20 D12 D6 1 0.05678 0.04965 0.03005 -0.02732 0.02367 RFO step: Lambda0=6.289058458D-08 Lambda=-2.27266067D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107392 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76973 0.00002 0.00000 -0.00000 -0.00000 2.76973 R2 2.06248 0.00000 0.00000 0.00002 0.00002 2.06250 R3 2.06005 0.00000 0.00000 0.00001 0.00001 2.06006 R4 2.08481 -0.00001 0.00000 -0.00002 -0.00002 2.08479 R5 2.69180 -0.00017 0.00000 -0.00045 -0.00045 2.69135 R6 2.76984 -0.00001 0.00000 -0.00004 -0.00004 2.76980 R7 2.51308 -0.00002 0.00000 -0.00001 -0.00001 2.51307 R8 2.06930 -0.00001 0.00000 -0.00001 -0.00001 2.06929 R9 2.79501 -0.00000 0.00000 -0.00000 -0.00000 2.79501 R10 2.04540 -0.00000 0.00000 0.00000 0.00000 2.04540 R11 2.28628 0.00000 0.00000 -0.00000 -0.00000 2.28628 R12 2.55554 -0.00000 0.00000 -0.00000 -0.00000 2.55554 R13 2.73315 -0.00001 0.00000 -0.00001 -0.00001 2.73314 R14 2.85927 0.00000 0.00000 0.00001 0.00001 2.85928 R15 2.06249 -0.00000 0.00000 0.00000 0.00000 2.06249 R16 2.06249 -0.00000 0.00000 0.00000 0.00000 2.06249 R17 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R18 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.08480 -0.00001 0.00000 -0.00001 -0.00001 2.08479 R21 2.06004 0.00000 0.00000 0.00001 0.00001 2.06005 R22 2.06250 -0.00000 0.00000 0.00001 0.00001 2.06251 A1 1.90179 0.00000 0.00000 0.00000 0.00000 1.90179 A2 1.91447 0.00001 0.00000 0.00009 0.00009 1.91455 A3 1.96860 0.00000 0.00000 -0.00001 -0.00001 1.96859 A4 1.89230 -0.00001 0.00000 -0.00005 -0.00005 1.89225 A5 1.89105 -0.00001 0.00000 -0.00003 -0.00003 1.89101 A6 1.89413 -0.00001 0.00000 0.00000 0.00000 1.89413 A7 1.93170 -0.00001 0.00000 -0.00001 -0.00001 1.93169 A8 1.93900 0.00003 0.00000 0.00003 0.00003 1.93903 A9 1.93178 -0.00002 0.00000 -0.00005 -0.00005 1.93173 A10 2.14264 -0.00003 0.00000 -0.00007 -0.00007 2.14257 A11 2.05735 0.00000 0.00000 0.00005 0.00005 2.05739 A12 2.08319 0.00003 0.00000 0.00003 0.00003 2.08322 A13 2.11255 -0.00001 0.00000 -0.00001 -0.00001 2.11253 A14 2.10961 0.00000 0.00000 0.00002 0.00002 2.10963 A15 2.06103 0.00000 0.00000 -0.00000 -0.00000 2.06102 A16 2.20045 -0.00000 0.00000 -0.00000 -0.00000 2.20045 A17 1.92874 -0.00001 0.00000 -0.00001 -0.00001 1.92872 A18 2.15400 0.00001 0.00000 0.00002 0.00002 2.15402 A19 2.02526 -0.00001 0.00000 0.00000 0.00000 2.02526 A20 1.87983 -0.00001 0.00000 -0.00001 -0.00001 1.87982 A21 1.89483 0.00000 0.00000 -0.00000 -0.00000 1.89483 A22 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89484 A23 1.95664 0.00000 0.00000 0.00000 0.00000 1.95665 A24 1.95665 0.00000 0.00000 0.00001 0.00001 1.95665 A25 1.87947 -0.00000 0.00000 0.00000 0.00000 1.87947 A26 1.91358 -0.00000 0.00000 -0.00001 -0.00001 1.91357 A27 1.93834 0.00000 0.00000 0.00000 0.00000 1.93834 A28 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A29 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A30 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A31 1.89245 -0.00000 0.00000 -0.00000 -0.00000 1.89245 A32 1.96857 0.00001 0.00000 -0.00000 -0.00000 1.96857 A33 1.91449 0.00001 0.00000 0.00007 0.00007 1.91455 A34 1.90185 -0.00002 0.00000 -0.00000 -0.00000 1.90185 A35 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89410 A36 1.89101 0.00000 0.00000 -0.00000 -0.00000 1.89101 A37 1.89230 0.00000 0.00000 -0.00006 -0.00006 1.89224 D1 -3.10064 -0.00000 0.00000 0.00091 0.00091 -3.09973 D2 1.02909 0.00001 0.00000 0.00096 0.00096 1.03006 D3 -1.03164 0.00000 0.00000 0.00091 0.00091 -1.03073 D4 3.09810 0.00001 0.00000 0.00096 0.00096 3.09905 D5 1.08183 0.00000 0.00000 0.00096 0.00096 1.08279 D6 -1.07163 0.00001 0.00000 0.00101 0.00101 -1.07062 D7 2.06471 -0.00001 0.00000 -0.00123 -0.00123 2.06348 D8 -1.07727 0.00000 0.00000 -0.00108 -0.00108 -1.07835 D9 -2.06086 0.00001 0.00000 -0.00124 -0.00124 -2.06209 D10 1.08035 0.00002 0.00000 -0.00109 -0.00109 1.07926 D11 1.07187 -0.00001 0.00000 -0.00167 -0.00167 1.07020 D12 -3.09789 -0.00001 0.00000 -0.00163 -0.00163 -3.09952 D13 -1.02882 -0.00001 0.00000 -0.00167 -0.00167 -1.03049 D14 -1.08154 -0.00001 0.00000 -0.00164 -0.00164 -1.08318 D15 1.03189 -0.00000 0.00000 -0.00160 -0.00160 1.03029 D16 3.10096 -0.00001 0.00000 -0.00164 -0.00164 3.09932 D17 3.14119 0.00001 0.00000 0.00019 0.00019 3.14138 D18 -0.00036 0.00001 0.00000 0.00019 0.00019 -0.00017 D19 -0.00001 -0.00000 0.00000 0.00004 0.00004 0.00003 D20 -3.14156 -0.00000 0.00000 0.00004 0.00004 -3.14152 D21 0.00016 -0.00001 0.00000 -0.00016 -0.00016 -0.00000 D22 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D23 -3.14147 -0.00000 0.00000 -0.00016 -0.00016 3.14155 D24 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 D25 -3.14150 -0.00001 0.00000 -0.00009 -0.00009 3.14159 D26 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00001 D27 3.14151 0.00000 0.00000 -0.00005 -0.00005 3.14147 D28 -1.01937 0.00000 0.00000 -0.00004 -0.00004 -1.01941 D29 1.01919 -0.00000 0.00000 -0.00005 -0.00005 1.01914 D30 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D31 -1.05375 0.00000 0.00000 -0.00001 -0.00001 -1.05375 D32 1.05371 0.00000 0.00000 -0.00000 -0.00000 1.05370 D33 1.05819 0.00000 0.00000 -0.00000 -0.00000 1.05819 D34 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D35 -1.02967 0.00000 0.00000 0.00000 0.00000 -1.02967 D36 -1.05820 -0.00000 0.00000 -0.00001 -0.00001 -1.05821 D37 1.02966 -0.00000 0.00000 -0.00001 -0.00001 1.02965 D38 3.13712 -0.00000 0.00000 -0.00001 -0.00001 3.13711 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004451 0.001800 NO RMS Displacement 0.001074 0.001200 YES Predicted change in Energy=-8.218754D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069208 0.015704 0.057429 2 7 0 0.150179 -0.043121 1.519687 3 6 0 1.508369 -0.066983 1.947590 4 6 0 2.040387 0.886144 2.707219 5 6 0 3.456305 0.822903 3.130040 6 8 0 4.245103 -0.050670 2.850037 7 8 0 3.771531 1.894745 3.892005 8 6 0 5.134436 1.953391 4.372501 9 6 0 5.278447 3.215078 5.195164 10 1 0 6.299802 3.291121 5.575007 11 1 0 5.070016 4.101550 4.593451 12 1 0 4.595994 3.207930 6.046951 13 1 0 5.334954 1.055273 4.959341 14 1 0 5.806705 1.944648 3.512747 15 1 0 1.448249 1.731249 3.033889 16 1 0 2.130131 -0.911049 1.631301 17 6 0 -0.577579 -1.203167 2.042159 18 1 0 -0.170690 -2.162060 1.678747 19 1 0 -0.538709 -1.201095 3.131598 20 1 0 -1.622433 -1.134588 1.734262 21 1 0 -0.979864 0.075952 -0.237586 22 1 0 0.580228 0.908561 -0.303212 23 1 0 0.517271 -0.866091 -0.431226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465679 0.000000 3 C 2.377127 1.424201 0.000000 4 C 3.415348 2.417986 1.329862 0.000000 5 C 4.643806 3.778055 2.446332 1.479054 0.000000 6 O 5.024059 4.305612 2.881734 2.399748 1.209849 7 O 5.651723 4.743144 3.570859 2.327628 1.352333 8 C 6.930442 6.080085 4.807335 3.672236 2.374413 9 C 7.985518 7.100995 5.960885 4.700940 3.647937 10 H 8.943843 8.085831 6.884247 5.670162 4.489481 11 H 7.891623 7.129595 6.087904 4.803681 3.936389 12 H 8.158215 7.129567 6.087959 4.803709 3.936447 13 H 7.268943 6.318195 4.997285 3.994349 2.632425 14 H 6.969858 6.318212 4.997206 3.994303 2.632329 15 H 3.701913 2.669491 2.101736 1.082378 2.206043 16 H 2.753788 2.164709 1.095023 2.096559 2.647932 17 C 2.417258 1.465714 2.377190 3.414861 4.643346 18 H 2.725597 2.148990 2.698307 3.903609 4.916436 19 H 3.361648 2.100887 2.622710 3.344907 4.478471 20 H 2.645108 2.092725 3.314696 4.294911 5.619035 21 H 1.091428 2.092650 3.314623 4.295371 5.619469 22 H 1.090136 2.100857 2.622831 3.345933 4.479551 23 H 1.103225 2.148976 2.698077 3.903851 4.916629 6 7 8 9 10 6 O 0.000000 7 O 2.257123 0.000000 8 C 2.669283 1.446315 0.000000 9 C 4.151208 2.390042 1.513066 0.000000 10 H 4.776486 3.342830 2.143273 1.092350 0.000000 11 H 4.578308 2.654821 2.160452 1.091482 1.769921 12 H 4.578412 2.654804 2.160457 1.091483 1.769920 13 H 2.619169 2.070799 1.091423 2.173376 2.511771 14 H 2.618984 2.070811 1.091420 2.173379 2.511783 15 H 3.321360 2.482083 3.928003 4.641474 5.694564 16 H 2.588180 3.959477 4.974439 6.295867 7.113172 17 C 5.023861 5.650995 6.929753 7.984696 8.943043 18 H 5.032804 6.074313 7.234474 8.424482 9.315862 19 H 4.928247 5.361027 6.608722 7.589479 8.539057 20 H 6.070240 6.551913 7.883604 8.861128 9.853935 21 H 6.070398 6.552655 7.884311 8.862017 9.854801 22 H 4.928937 5.362539 6.610203 7.591142 8.540702 23 H 5.032726 6.074764 7.234881 8.425023 9.316379 11 12 13 14 15 11 H 0.000000 12 H 1.770851 0.000000 13 H 3.079588 2.522477 0.000000 14 H 2.522470 3.079593 1.762433 0.000000 15 H 4.600844 4.600808 4.389850 4.389873 0.000000 16 H 6.522530 6.522610 5.021271 5.021159 3.068216 17 C 8.157478 7.890627 6.969114 7.268455 3.701122 18 H 8.671407 8.404717 7.171167 7.480498 4.428908 19 H 7.855753 7.369122 6.552233 7.092619 3.543471 20 H 8.965544 8.724998 7.975078 8.236310 4.396719 21 H 8.726134 8.966320 8.236750 7.975872 4.397532 22 H 7.370936 7.857357 7.093900 6.553708 3.544929 23 H 8.405494 8.671817 7.480637 7.171701 4.429438 16 17 18 19 20 16 H 0.000000 17 C 2.754239 0.000000 18 H 2.619362 1.103223 0.000000 19 H 3.075342 1.090133 1.780356 0.000000 20 H 3.760627 1.091433 1.779421 1.769584 0.000000 21 H 3.760183 2.644848 3.055453 3.629995 2.401352 22 H 3.074983 3.361648 3.731052 4.183370 3.630079 23 H 2.618656 2.725794 2.569983 3.731090 3.056103 21 22 23 21 H 0.000000 22 H 1.769585 0.000000 23 H 1.779425 1.780376 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.510664 -0.181455 1.208671 2 7 0 -2.736444 -0.481769 0.000941 3 6 0 -1.507088 0.237280 -0.000079 4 6 0 -0.321293 -0.364734 0.000812 5 6 0 0.932410 0.420013 -0.000572 6 8 0 1.017479 1.626866 -0.002554 7 8 0 2.006033 -0.402261 0.000668 8 6 0 3.300243 0.243373 -0.000495 9 6 0 4.355458 -0.841011 0.001356 10 1 0 5.348827 -0.386647 0.000511 11 1 0 4.268160 -1.471694 0.887895 12 1 0 4.268078 -1.474805 -0.882954 13 1 0 3.369166 0.882067 -0.882834 14 1 0 3.369233 0.885150 0.879597 15 1 0 -0.246612 -1.444531 0.002536 16 1 0 -1.553770 1.331306 -0.001894 17 6 0 -3.509842 -0.186428 -1.208582 18 1 0 -3.790595 0.877579 -1.287119 19 1 0 -2.929851 -0.457617 -2.090885 20 1 0 -4.423684 -0.783120 -1.199853 21 1 0 -4.424692 -0.777874 1.201493 22 1 0 -2.931471 -0.449444 2.092477 23 1 0 -3.791121 0.882945 1.282858 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9198951 0.4558451 0.4468125 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5680033442 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.002041 -0.000028 -0.000008 Ang= -0.23 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) = -479.905073126 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0041 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 -0.000010206 0.000008857 -0.000017889 2 7 0.000014331 -0.000007073 0.000001801 3 6 0.000001522 -0.000010393 0.000021216 4 6 -0.000002135 0.000004093 0.000001291 5 6 0.000003042 -0.000001584 0.000000572 6 8 -0.000000393 -0.000002690 -0.000002936 7 8 -0.000002777 0.000007248 0.000000796 8 6 0.000003935 -0.000003303 0.000002078 9 6 -0.000002192 -0.000000784 -0.000001391 10 1 0.000000105 -0.000000956 -0.000000699 11 1 0.000000295 0.000000346 0.000000152 12 1 0.000000276 -0.000000111 0.000000114 13 1 -0.000000479 -0.000000338 -0.000000942 14 1 -0.000001497 -0.000000372 -0.000001158 15 1 -0.000000018 -0.000001246 -0.000001606 16 1 -0.000003717 0.000007415 -0.000007913 17 6 -0.000005384 -0.000005686 0.000011987 18 1 -0.000001082 0.000001693 0.000000536 19 1 0.000002132 0.000002602 -0.000002629 20 1 0.000004054 0.000004077 -0.000002855 21 1 0.000000713 0.000000339 -0.000002615 22 1 0.000001495 -0.000003431 0.000001249 23 1 -0.000002019 0.000001299 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021216 RMS 0.000005264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019546 RMS 0.000003474 Search for a saddle point. Step number 17 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01090 0.00362 0.00408 0.00593 0.01036 Eigenvalues --- 0.01072 0.01948 0.02120 0.02306 0.03016 Eigenvalues --- 0.03364 0.05359 0.05599 0.05623 0.05832 Eigenvalues --- 0.06693 0.06748 0.06966 0.07299 0.07304 Eigenvalues --- 0.11344 0.13616 0.14480 0.15800 0.15986 Eigenvalues --- 0.15991 0.15999 0.16000 0.16005 0.16012 Eigenvalues --- 0.16033 0.16227 0.16481 0.16724 0.17354 Eigenvalues --- 0.21697 0.21946 0.21994 0.24996 0.25007 Eigenvalues --- 0.25079 0.28612 0.29566 0.29677 0.31049 Eigenvalues --- 0.32773 0.34388 0.34551 0.34821 0.34895 Eigenvalues --- 0.34896 0.34964 0.34966 0.35057 0.35113 Eigenvalues --- 0.35176 0.35722 0.37657 0.37745 0.38742 Eigenvalues --- 0.54332 0.59139 1.00237 Eigenvectors required to have negative eigenvalues: D9 D7 D10 D8 D18 1 -0.54108 -0.51615 -0.46618 -0.44125 0.08539 D17 R5 D1 D5 D3 1 0.08136 0.05851 -0.04864 -0.03548 -0.03451 RFO step: Lambda0=3.034971865D-09 Lambda=-1.29376942D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031566 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76973 0.00002 0.00000 0.00004 0.00004 2.76977 R2 2.06250 -0.00000 0.00000 0.00000 0.00000 2.06250 R3 2.06006 -0.00000 0.00000 -0.00001 -0.00001 2.06005 R4 2.08479 -0.00000 0.00000 0.00000 0.00000 2.08479 R5 2.69135 -0.00000 0.00000 0.00004 0.00004 2.69139 R6 2.76980 0.00000 0.00000 -0.00002 -0.00002 2.76978 R7 2.51307 -0.00000 0.00000 0.00000 0.00000 2.51308 R8 2.06929 -0.00001 0.00000 -0.00001 -0.00001 2.06928 R9 2.79501 -0.00000 0.00000 -0.00001 -0.00001 2.79500 R10 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 R11 2.28628 0.00000 0.00000 0.00000 0.00000 2.28628 R12 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 R13 2.73314 -0.00000 0.00000 -0.00001 -0.00001 2.73313 R14 2.85928 -0.00000 0.00000 -0.00000 -0.00000 2.85928 R15 2.06249 -0.00000 0.00000 -0.00000 -0.00000 2.06249 R16 2.06249 -0.00000 0.00000 -0.00000 -0.00000 2.06249 R17 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R18 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.08479 -0.00000 0.00000 0.00000 0.00000 2.08479 R21 2.06005 -0.00000 0.00000 -0.00001 -0.00001 2.06005 R22 2.06251 -0.00000 0.00000 -0.00001 -0.00001 2.06250 A1 1.90179 0.00000 0.00000 0.00003 0.00003 1.90183 A2 1.91455 -0.00000 0.00000 -0.00002 -0.00002 1.91453 A3 1.96859 -0.00000 0.00000 -0.00001 -0.00001 1.96858 A4 1.89225 0.00000 0.00000 0.00002 0.00002 1.89226 A5 1.89101 -0.00000 0.00000 -0.00001 -0.00001 1.89101 A6 1.89413 -0.00000 0.00000 -0.00001 -0.00001 1.89412 A7 1.93169 0.00001 0.00000 0.00008 0.00008 1.93177 A8 1.93903 0.00000 0.00000 0.00002 0.00002 1.93905 A9 1.93173 -0.00000 0.00000 0.00002 0.00002 1.93175 A10 2.14257 -0.00001 0.00000 -0.00003 -0.00003 2.14254 A11 2.05739 0.00000 0.00000 0.00001 0.00001 2.05740 A12 2.08322 0.00001 0.00000 0.00002 0.00002 2.08324 A13 2.11253 0.00000 0.00000 0.00001 0.00001 2.11254 A14 2.10963 -0.00000 0.00000 -0.00001 -0.00001 2.10962 A15 2.06102 0.00000 0.00000 0.00000 0.00000 2.06103 A16 2.20045 -0.00000 0.00000 -0.00000 -0.00000 2.20044 A17 1.92872 -0.00000 0.00000 -0.00002 -0.00002 1.92871 A18 2.15402 0.00001 0.00000 0.00002 0.00002 2.15403 A19 2.02526 -0.00000 0.00000 -0.00002 -0.00002 2.02525 A20 1.87982 -0.00000 0.00000 -0.00002 -0.00002 1.87981 A21 1.89483 0.00000 0.00000 0.00000 0.00000 1.89483 A22 1.89484 -0.00000 0.00000 -0.00001 -0.00001 1.89483 A23 1.95665 0.00000 0.00000 0.00001 0.00001 1.95666 A24 1.95665 0.00000 0.00000 0.00001 0.00001 1.95666 A25 1.87947 -0.00000 0.00000 0.00001 0.00001 1.87948 A26 1.91357 -0.00000 0.00000 -0.00001 -0.00001 1.91357 A27 1.93834 0.00000 0.00000 0.00001 0.00001 1.93835 A28 1.93835 0.00000 0.00000 0.00000 0.00000 1.93835 A29 1.88989 0.00000 0.00000 -0.00000 -0.00000 1.88989 A30 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A31 1.89245 -0.00000 0.00000 0.00000 0.00000 1.89245 A32 1.96857 0.00000 0.00000 0.00002 0.00002 1.96858 A33 1.91455 -0.00000 0.00000 -0.00002 -0.00002 1.91453 A34 1.90185 -0.00001 0.00000 -0.00004 -0.00004 1.90181 A35 1.89410 0.00000 0.00000 0.00002 0.00002 1.89412 A36 1.89101 0.00000 0.00000 0.00001 0.00001 1.89101 A37 1.89224 0.00001 0.00000 0.00003 0.00003 1.89227 D1 -3.09973 0.00000 0.00000 0.00039 0.00039 -3.09933 D2 1.03006 -0.00000 0.00000 0.00030 0.00030 1.03035 D3 -1.03073 0.00000 0.00000 0.00042 0.00042 -1.03030 D4 3.09905 0.00000 0.00000 0.00033 0.00033 3.09938 D5 1.08279 0.00000 0.00000 0.00039 0.00039 1.08318 D6 -1.07062 -0.00000 0.00000 0.00029 0.00029 -1.07032 D7 2.06348 -0.00000 0.00000 -0.00048 -0.00048 2.06300 D8 -1.07835 0.00000 0.00000 -0.00018 -0.00018 -1.07853 D9 -2.06209 0.00000 0.00000 -0.00038 -0.00038 -2.06247 D10 1.07926 0.00001 0.00000 -0.00008 -0.00008 1.07918 D11 1.07020 0.00000 0.00000 0.00005 0.00005 1.07025 D12 -3.09952 0.00000 0.00000 0.00007 0.00007 -3.09945 D13 -1.03049 0.00000 0.00000 0.00006 0.00006 -1.03043 D14 -1.08318 -0.00000 0.00000 -0.00008 -0.00008 -1.08326 D15 1.03029 -0.00000 0.00000 -0.00007 -0.00007 1.03022 D16 3.09932 -0.00000 0.00000 -0.00007 -0.00007 3.09925 D17 3.14138 0.00000 0.00000 0.00023 0.00023 -3.14157 D18 -0.00017 0.00000 0.00000 0.00018 0.00018 0.00001 D19 0.00003 -0.00000 0.00000 -0.00007 -0.00007 -0.00004 D20 -3.14152 -0.00000 0.00000 -0.00012 -0.00012 3.14154 D21 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 D22 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14158 D23 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14157 D24 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 D25 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D26 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D27 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148 D28 -1.01941 0.00000 0.00000 0.00002 0.00002 -1.01940 D29 1.01914 0.00000 0.00000 0.00002 0.00002 1.01916 D30 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D31 -1.05375 0.00000 0.00000 0.00001 0.00001 -1.05374 D32 1.05370 0.00000 0.00000 0.00001 0.00001 1.05372 D33 1.05819 0.00000 0.00000 0.00001 0.00001 1.05821 D34 -3.13713 0.00000 0.00000 0.00001 0.00001 -3.13712 D35 -1.02967 0.00000 0.00000 0.00002 0.00002 -1.02966 D36 -1.05821 -0.00000 0.00000 -0.00001 -0.00001 -1.05822 D37 1.02965 -0.00000 0.00000 -0.00001 -0.00001 1.02964 D38 3.13711 -0.00000 0.00000 -0.00001 -0.00001 3.13710 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001400 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-4.951367D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4657 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,23) 1.1032 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4242 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4657 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3299 -DE/DX = 0.0 ! ! R8 R(3,16) 1.095 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4791 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.2098 -DE/DX = 0.0 ! ! R12 R(5,7) 1.3523 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4463 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5131 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0914 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0914 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0915 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1032 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0901 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,21) 108.9648 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.6957 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.7917 -DE/DX = 0.0 ! ! A4 A(21,1,22) 108.4177 -DE/DX = 0.0 ! ! A5 A(21,1,23) 108.3471 -DE/DX = 0.0 ! ! A6 A(22,1,23) 108.5255 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6775 -DE/DX = 0.0 ! ! A8 A(1,2,17) 111.0981 -DE/DX = 0.0 ! ! A9 A(3,2,17) 110.6799 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.7603 -DE/DX = 0.0 ! ! A11 A(2,3,16) 117.88 -DE/DX = 0.0 ! ! A12 A(4,3,16) 119.3597 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0393 -DE/DX = 0.0 ! ! A14 A(3,4,15) 120.8728 -DE/DX = 0.0 ! ! A15 A(5,4,15) 118.0879 -DE/DX = 0.0 ! ! A16 A(4,5,6) 126.0763 -DE/DX = 0.0 ! ! A17 A(4,5,7) 110.5076 -DE/DX = 0.0 ! ! A18 A(6,5,7) 123.4161 -DE/DX = 0.0 ! ! A19 A(5,7,8) 116.039 -DE/DX = 0.0 ! ! A20 A(7,8,9) 107.7059 -DE/DX = 0.0 ! ! A21 A(7,8,13) 108.5655 -DE/DX = 0.0 ! ! A22 A(7,8,14) 108.5666 -DE/DX = 0.0 ! ! A23 A(9,8,13) 112.1075 -DE/DX = 0.0 ! ! A24 A(9,8,14) 112.1079 -DE/DX = 0.0 ! ! A25 A(13,8,14) 107.6859 -DE/DX = 0.0 ! ! A26 A(8,9,10) 109.6397 -DE/DX = 0.0 ! ! A27 A(8,9,11) 111.059 -DE/DX = 0.0 ! ! A28 A(8,9,12) 111.0593 -DE/DX = 0.0 ! ! A29 A(10,9,11) 108.2828 -DE/DX = 0.0 ! ! A30 A(10,9,12) 108.2827 -DE/DX = 0.0 ! ! A31 A(11,9,12) 108.4294 -DE/DX = 0.0 ! ! A32 A(2,17,18) 112.7905 -DE/DX = 0.0 ! ! A33 A(2,17,19) 109.6958 -DE/DX = 0.0 ! ! A34 A(2,17,20) 108.9681 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.524 -DE/DX = 0.0 ! ! A36 A(18,17,20) 108.3466 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.4175 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -177.6013 -DE/DX = 0.0 ! ! D2 D(21,1,2,17) 59.0178 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -59.0564 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) 177.5627 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 62.0392 -DE/DX = 0.0 ! ! D6 D(23,1,2,17) -61.3417 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 118.2287 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -61.7851 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) -118.1493 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 61.8369 -DE/DX = 0.0 ! ! D11 D(1,2,17,18) 61.3178 -DE/DX = 0.0 ! ! D12 D(1,2,17,19) -177.5893 -DE/DX = 0.0 ! ! D13 D(1,2,17,20) -59.0426 -DE/DX = 0.0 ! ! D14 D(3,2,17,18) -62.0617 -DE/DX = 0.0 ! ! D15 D(3,2,17,19) 59.0312 -DE/DX = 0.0 ! ! D16 D(3,2,17,20) 177.5779 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -180.0122 -DE/DX = 0.0 ! ! D18 D(2,3,4,15) -0.0099 -DE/DX = 0.0 ! ! D19 D(16,3,4,5) 0.0018 -DE/DX = 0.0 ! ! D20 D(16,3,4,15) 180.004 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D22 D(3,4,5,7) 180.0009 -DE/DX = 0.0 ! ! D23 D(15,4,5,6) -180.0022 -DE/DX = 0.0 ! ! D24 D(15,4,5,7) -0.0013 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) -180.0001 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) 0.0008 -DE/DX = 0.0 ! ! D27 D(5,7,8,9) 179.9927 -DE/DX = 0.0 ! ! D28 D(5,7,8,13) -58.4081 -DE/DX = 0.0 ! ! D29 D(5,7,8,14) 58.3924 -DE/DX = 0.0 ! ! D30 D(7,8,9,10) 179.9987 -DE/DX = 0.0 ! ! D31 D(7,8,9,11) -60.3756 -DE/DX = 0.0 ! ! D32 D(7,8,9,12) 60.3728 -DE/DX = 0.0 ! ! D33 D(13,8,9,10) 60.63 -DE/DX = 0.0 ! ! D34 D(13,8,9,11) -179.7443 -DE/DX = 0.0 ! ! D35 D(13,8,9,12) -58.9958 -DE/DX = 0.0 ! ! D36 D(14,8,9,10) -60.6311 -DE/DX = 0.0 ! ! D37 D(14,8,9,11) 58.9947 -DE/DX = 0.0 ! ! D38 D(14,8,9,12) 179.7431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069208 0.015704 0.057429 2 7 0 0.150179 -0.043121 1.519687 3 6 0 1.508369 -0.066983 1.947590 4 6 0 2.040387 0.886144 2.707219 5 6 0 3.456305 0.822903 3.130040 6 8 0 4.245103 -0.050670 2.850037 7 8 0 3.771531 1.894745 3.892005 8 6 0 5.134436 1.953391 4.372501 9 6 0 5.278447 3.215078 5.195164 10 1 0 6.299802 3.291121 5.575007 11 1 0 5.070016 4.101550 4.593451 12 1 0 4.595994 3.207930 6.046951 13 1 0 5.334954 1.055273 4.959341 14 1 0 5.806705 1.944648 3.512747 15 1 0 1.448249 1.731249 3.033889 16 1 0 2.130131 -0.911049 1.631301 17 6 0 -0.577579 -1.203167 2.042159 18 1 0 -0.170690 -2.162060 1.678747 19 1 0 -0.538709 -1.201095 3.131598 20 1 0 -1.622433 -1.134588 1.734262 21 1 0 -0.979864 0.075952 -0.237586 22 1 0 0.580228 0.908561 -0.303212 23 1 0 0.517271 -0.866091 -0.431226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465679 0.000000 3 C 2.377127 1.424201 0.000000 4 C 3.415348 2.417986 1.329862 0.000000 5 C 4.643806 3.778055 2.446332 1.479054 0.000000 6 O 5.024059 4.305612 2.881734 2.399748 1.209849 7 O 5.651723 4.743144 3.570859 2.327628 1.352333 8 C 6.930442 6.080085 4.807335 3.672236 2.374413 9 C 7.985518 7.100995 5.960885 4.700940 3.647937 10 H 8.943843 8.085831 6.884247 5.670162 4.489481 11 H 7.891623 7.129595 6.087904 4.803681 3.936389 12 H 8.158215 7.129567 6.087959 4.803709 3.936447 13 H 7.268943 6.318195 4.997285 3.994349 2.632425 14 H 6.969858 6.318212 4.997206 3.994303 2.632329 15 H 3.701913 2.669491 2.101736 1.082378 2.206043 16 H 2.753788 2.164709 1.095023 2.096559 2.647932 17 C 2.417258 1.465714 2.377190 3.414861 4.643346 18 H 2.725597 2.148990 2.698307 3.903609 4.916436 19 H 3.361648 2.100887 2.622710 3.344907 4.478471 20 H 2.645108 2.092725 3.314696 4.294911 5.619035 21 H 1.091428 2.092650 3.314623 4.295371 5.619469 22 H 1.090136 2.100857 2.622831 3.345933 4.479551 23 H 1.103225 2.148976 2.698077 3.903851 4.916629 6 7 8 9 10 6 O 0.000000 7 O 2.257123 0.000000 8 C 2.669283 1.446315 0.000000 9 C 4.151208 2.390042 1.513066 0.000000 10 H 4.776486 3.342830 2.143273 1.092350 0.000000 11 H 4.578308 2.654821 2.160452 1.091482 1.769921 12 H 4.578412 2.654804 2.160457 1.091483 1.769920 13 H 2.619169 2.070799 1.091423 2.173376 2.511771 14 H 2.618984 2.070811 1.091420 2.173379 2.511783 15 H 3.321360 2.482083 3.928003 4.641474 5.694564 16 H 2.588180 3.959477 4.974439 6.295867 7.113172 17 C 5.023861 5.650995 6.929753 7.984696 8.943043 18 H 5.032804 6.074313 7.234474 8.424482 9.315862 19 H 4.928247 5.361027 6.608722 7.589479 8.539057 20 H 6.070240 6.551913 7.883604 8.861128 9.853935 21 H 6.070398 6.552655 7.884311 8.862017 9.854801 22 H 4.928937 5.362539 6.610203 7.591142 8.540702 23 H 5.032726 6.074764 7.234881 8.425023 9.316379 11 12 13 14 15 11 H 0.000000 12 H 1.770851 0.000000 13 H 3.079588 2.522477 0.000000 14 H 2.522470 3.079593 1.762433 0.000000 15 H 4.600844 4.600808 4.389850 4.389873 0.000000 16 H 6.522530 6.522610 5.021271 5.021159 3.068216 17 C 8.157478 7.890627 6.969114 7.268455 3.701122 18 H 8.671407 8.404717 7.171167 7.480498 4.428908 19 H 7.855753 7.369122 6.552233 7.092619 3.543471 20 H 8.965544 8.724998 7.975078 8.236310 4.396719 21 H 8.726134 8.966320 8.236750 7.975872 4.397532 22 H 7.370936 7.857357 7.093900 6.553708 3.544929 23 H 8.405494 8.671817 7.480637 7.171701 4.429438 16 17 18 19 20 16 H 0.000000 17 C 2.754239 0.000000 18 H 2.619362 1.103223 0.000000 19 H 3.075342 1.090133 1.780356 0.000000 20 H 3.760627 1.091433 1.779421 1.769584 0.000000 21 H 3.760183 2.644848 3.055453 3.629995 2.401352 22 H 3.074983 3.361648 3.731052 4.183370 3.630079 23 H 2.618656 2.725794 2.569983 3.731090 3.056103 21 22 23 21 H 0.000000 22 H 1.769585 0.000000 23 H 1.779425 1.780376 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.510664 -0.181455 1.208671 2 7 0 -2.736444 -0.481769 0.000941 3 6 0 -1.507088 0.237280 -0.000079 4 6 0 -0.321293 -0.364734 0.000812 5 6 0 0.932410 0.420013 -0.000572 6 8 0 1.017479 1.626866 -0.002554 7 8 0 2.006033 -0.402261 0.000668 8 6 0 3.300243 0.243373 -0.000495 9 6 0 4.355458 -0.841011 0.001356 10 1 0 5.348827 -0.386647 0.000511 11 1 0 4.268160 -1.471694 0.887895 12 1 0 4.268078 -1.474805 -0.882954 13 1 0 3.369166 0.882067 -0.882834 14 1 0 3.369233 0.885150 0.879597 15 1 0 -0.246612 -1.444531 0.002536 16 1 0 -1.553770 1.331306 -0.001894 17 6 0 -3.509842 -0.186428 -1.208582 18 1 0 -3.790595 0.877579 -1.287119 19 1 0 -2.929851 -0.457617 -2.090885 20 1 0 -4.423684 -0.783120 -1.199853 21 1 0 -4.424692 -0.777874 1.201493 22 1 0 -2.931471 -0.449444 2.092477 23 1 0 -3.791121 0.882945 1.282858 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9198951 0.4558451 0.4468125 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16759 -19.10658 -14.32330 -10.29976 -10.22869 Alpha occ. eigenvalues -- -10.21632 -10.19739 -10.19738 -10.18238 -10.17036 Alpha occ. eigenvalues -- -1.10560 -1.01861 -0.94389 -0.80009 -0.77100 Alpha occ. eigenvalues -- -0.71733 -0.68369 -0.63969 -0.58793 -0.55597 Alpha occ. eigenvalues -- -0.52635 -0.49703 -0.48920 -0.47432 -0.46494 Alpha occ. eigenvalues -- -0.45571 -0.42839 -0.41446 -0.40484 -0.40449 Alpha occ. eigenvalues -- -0.39872 -0.38103 -0.37909 -0.36935 -0.35797 Alpha occ. eigenvalues -- -0.30751 -0.28301 -0.28228 -0.23843 Alpha virt. eigenvalues -- -0.05202 0.00240 0.00848 0.02652 0.02728 Alpha virt. eigenvalues -- 0.02907 0.03703 0.04106 0.04936 0.05383 Alpha virt. eigenvalues -- 0.05565 0.06593 0.06700 0.07024 0.07940 Alpha virt. eigenvalues -- 0.08058 0.08630 0.08905 0.09915 0.10985 Alpha virt. eigenvalues -- 0.11938 0.12339 0.13070 0.13297 0.14186 Alpha virt. eigenvalues -- 0.14764 0.14955 0.15808 0.16369 0.17648 Alpha virt. eigenvalues -- 0.18815 0.18943 0.19182 0.20047 0.20664 Alpha virt. eigenvalues -- 0.20710 0.21439 0.21739 0.22293 0.22363 Alpha virt. eigenvalues -- 0.22883 0.23499 0.24441 0.24765 0.25220 Alpha virt. eigenvalues -- 0.25645 0.26540 0.26854 0.27093 0.28325 Alpha virt. eigenvalues -- 0.29005 0.29241 0.30723 0.30898 0.30975 Alpha virt. eigenvalues -- 0.32136 0.34300 0.35343 0.37397 0.37894 Alpha virt. eigenvalues -- 0.38794 0.39609 0.40916 0.41626 0.43719 Alpha virt. eigenvalues -- 0.45312 0.47317 0.47458 0.47972 0.48701 Alpha virt. eigenvalues -- 0.49284 0.50364 0.51750 0.53272 0.54773 Alpha virt. eigenvalues -- 0.55023 0.55916 0.57017 0.57520 0.58550 Alpha virt. eigenvalues -- 0.59598 0.59791 0.61001 0.61096 0.62125 Alpha virt. eigenvalues -- 0.62529 0.64559 0.64749 0.65665 0.65842 Alpha virt. eigenvalues -- 0.66774 0.68500 0.69267 0.70082 0.70488 Alpha virt. eigenvalues -- 0.71134 0.71177 0.72838 0.73987 0.75403 Alpha virt. eigenvalues -- 0.76160 0.79000 0.79300 0.80320 0.81329 Alpha virt. eigenvalues -- 0.83037 0.84181 0.86113 0.89646 0.89742 Alpha virt. eigenvalues -- 0.90694 0.92533 0.92631 0.94859 0.95756 Alpha virt. eigenvalues -- 0.98887 0.99182 1.01104 1.01958 1.03314 Alpha virt. eigenvalues -- 1.07998 1.08370 1.09404 1.11951 1.11961 Alpha virt. eigenvalues -- 1.13108 1.14146 1.15322 1.16766 1.17092 Alpha virt. eigenvalues -- 1.18189 1.18468 1.19997 1.22516 1.22639 Alpha virt. eigenvalues -- 1.25147 1.25736 1.27470 1.29152 1.30935 Alpha virt. eigenvalues -- 1.32447 1.32804 1.38817 1.41533 1.45110 Alpha virt. eigenvalues -- 1.46205 1.46356 1.48430 1.51695 1.53080 Alpha virt. eigenvalues -- 1.54467 1.55409 1.56623 1.59459 1.60651 Alpha virt. eigenvalues -- 1.64322 1.66026 1.71421 1.72524 1.73282 Alpha virt. eigenvalues -- 1.74804 1.75240 1.78269 1.79023 1.80465 Alpha virt. eigenvalues -- 1.82134 1.83242 1.87608 1.88124 1.88164 Alpha virt. eigenvalues -- 1.90157 1.93307 1.94206 1.96274 1.97007 Alpha virt. eigenvalues -- 2.01192 2.09323 2.11896 2.13526 2.17507 Alpha virt. eigenvalues -- 2.18669 2.18811 2.20439 2.21999 2.23381 Alpha virt. eigenvalues -- 2.23632 2.28177 2.29541 2.30724 2.31322 Alpha virt. eigenvalues -- 2.34009 2.34633 2.34803 2.36872 2.37005 Alpha virt. eigenvalues -- 2.38571 2.39306 2.43036 2.46396 2.46778 Alpha virt. eigenvalues -- 2.48976 2.51753 2.55551 2.62689 2.65514 Alpha virt. eigenvalues -- 2.66211 2.66480 2.68879 2.70159 2.71362 Alpha virt. eigenvalues -- 2.73982 2.75607 2.78408 2.79190 2.80970 Alpha virt. eigenvalues -- 2.84727 2.85239 2.87262 2.89922 2.92579 Alpha virt. eigenvalues -- 2.96976 2.99371 3.14347 3.14396 3.16822 Alpha virt. eigenvalues -- 3.18151 3.19381 3.20226 3.23793 3.23825 Alpha virt. eigenvalues -- 3.28558 3.28665 3.31702 3.34313 3.34795 Alpha virt. eigenvalues -- 3.36772 3.37816 3.38515 3.38892 3.41124 Alpha virt. eigenvalues -- 3.41971 3.42169 3.43626 3.44042 3.46012 Alpha virt. eigenvalues -- 3.49379 3.50182 3.52715 3.55441 3.59032 Alpha virt. eigenvalues -- 3.59561 3.61807 3.62245 3.62801 3.69641 Alpha virt. eigenvalues -- 3.72112 3.72697 3.75501 3.80036 3.81195 Alpha virt. eigenvalues -- 3.86449 3.89387 4.00696 4.08166 4.09578 Alpha virt. eigenvalues -- 4.17834 4.20044 4.20328 4.22692 4.23082 Alpha virt. eigenvalues -- 4.24697 4.25019 4.31882 4.41062 4.50194 Alpha virt. eigenvalues -- 4.75725 4.94125 5.00741 5.07306 5.09164 Alpha virt. eigenvalues -- 5.21869 5.23366 5.29297 5.31148 5.35965 Alpha virt. eigenvalues -- 5.42844 5.57053 5.83462 6.11775 6.77929 Alpha virt. eigenvalues -- 6.90254 6.94730 7.00754 7.05336 7.12322 Alpha virt. eigenvalues -- 7.23346 7.27770 7.45637 7.51512 23.81483 Alpha virt. eigenvalues -- 23.92235 23.96062 24.01199 24.04148 24.11732 Alpha virt. eigenvalues -- 24.24043 35.55005 50.00787 50.03987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987930 0.298080 -0.174185 -0.009896 0.013868 0.002088 2 N 0.298080 6.612305 0.204138 -0.038106 0.033048 0.004292 3 C -0.174185 0.204138 6.194139 -0.027874 0.040432 -0.063734 4 C -0.009896 -0.038106 -0.027874 5.938831 -0.177157 0.080131 5 C 0.013868 0.033048 0.040432 -0.177157 5.204482 0.341128 6 O 0.002088 0.004292 -0.063734 0.080131 0.341128 8.206954 7 O 0.000076 -0.000795 0.044752 -0.128493 0.173140 -0.068749 8 C 0.001040 0.003529 -0.052061 -0.066129 -0.164345 -0.051961 9 C -0.000099 -0.000543 0.017144 -0.028382 0.079184 0.011450 10 H -0.000001 -0.000000 0.000086 0.000841 0.005854 0.000428 11 H 0.000003 -0.000004 -0.000611 0.000313 -0.005116 -0.000183 12 H -0.000005 -0.000004 -0.000612 0.000313 -0.005122 -0.000183 13 H 0.000015 -0.000041 -0.002083 0.004992 -0.012993 -0.000137 14 H -0.000076 -0.000041 -0.002092 0.004998 -0.013012 -0.000136 15 H 0.000765 0.003262 -0.072340 0.435113 -0.038738 0.002336 16 H 0.003270 -0.072748 0.359447 0.017618 -0.021003 0.007768 17 C -0.104578 0.298110 -0.174303 -0.009845 0.013869 0.002086 18 H -0.000894 -0.044063 -0.060424 0.035709 -0.008813 0.000002 19 H 0.006879 -0.045066 0.015491 -0.004053 -0.001060 0.000115 20 H -0.001732 -0.049901 0.030958 -0.011434 0.001363 0.000002 21 H 0.401996 -0.049912 0.030968 -0.011437 0.001362 0.000002 22 H 0.411147 -0.045080 0.015562 -0.004109 -0.001051 0.000115 23 H 0.421177 -0.044044 -0.060496 0.035746 -0.008808 0.000002 7 8 9 10 11 12 1 C 0.000076 0.001040 -0.000099 -0.000001 0.000003 -0.000005 2 N -0.000795 0.003529 -0.000543 -0.000000 -0.000004 -0.000004 3 C 0.044752 -0.052061 0.017144 0.000086 -0.000611 -0.000612 4 C -0.128493 -0.066129 -0.028382 0.000841 0.000313 0.000313 5 C 0.173140 -0.164345 0.079184 0.005854 -0.005116 -0.005122 6 O -0.068749 -0.051961 0.011450 0.000428 -0.000183 -0.000183 7 O 8.374701 0.124797 -0.035331 0.011093 -0.001443 -0.001443 8 C 0.124797 5.246087 0.028644 -0.056507 -0.029820 -0.029826 9 C -0.035331 0.028644 5.250601 0.416066 0.414374 0.414387 10 H 0.011093 -0.056507 0.416066 0.556432 -0.027302 -0.027302 11 H -0.001443 -0.029820 0.414374 -0.027302 0.558283 -0.031941 12 H -0.001443 -0.029826 0.414387 -0.027302 -0.031941 0.558282 13 H -0.037135 0.436441 -0.036935 -0.003271 0.006898 -0.007460 14 H -0.037130 0.436456 -0.036924 -0.003271 -0.007460 0.006898 15 H 0.008486 0.007707 -0.002825 -0.000002 0.000006 0.000006 16 H -0.000692 -0.000678 -0.000501 -0.000000 0.000000 0.000000 17 C 0.000074 0.001041 -0.000098 -0.000001 -0.000005 0.000003 18 H -0.000029 -0.000122 -0.000013 0.000000 -0.000000 -0.000000 19 H 0.000035 0.000064 0.000009 -0.000000 -0.000000 -0.000000 20 H 0.000004 0.000004 -0.000001 -0.000000 0.000000 -0.000000 21 H 0.000004 0.000004 -0.000001 -0.000000 -0.000000 0.000000 22 H 0.000035 0.000064 0.000009 -0.000000 -0.000000 -0.000000 23 H -0.000029 -0.000122 -0.000013 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000015 -0.000076 0.000765 0.003270 -0.104578 -0.000894 2 N -0.000041 -0.000041 0.003262 -0.072748 0.298110 -0.044063 3 C -0.002083 -0.002092 -0.072340 0.359447 -0.174303 -0.060424 4 C 0.004992 0.004998 0.435113 0.017618 -0.009845 0.035709 5 C -0.012993 -0.013012 -0.038738 -0.021003 0.013869 -0.008813 6 O -0.000137 -0.000136 0.002336 0.007768 0.002086 0.000002 7 O -0.037135 -0.037130 0.008486 -0.000692 0.000074 -0.000029 8 C 0.436441 0.436456 0.007707 -0.000678 0.001041 -0.000122 9 C -0.036935 -0.036924 -0.002825 -0.000501 -0.000098 -0.000013 10 H -0.003271 -0.003271 -0.000002 -0.000000 -0.000001 0.000000 11 H 0.006898 -0.007460 0.000006 0.000000 -0.000005 -0.000000 12 H -0.007460 0.006898 0.000006 0.000000 0.000003 -0.000000 13 H 0.566561 -0.042944 0.000031 0.000010 -0.000076 0.000000 14 H -0.042944 0.566544 0.000031 0.000010 0.000015 -0.000000 15 H 0.000031 0.000031 0.544056 0.007258 0.000769 0.000139 16 H 0.000010 0.000010 0.007258 0.557121 0.003285 0.012804 17 C -0.000076 0.000015 0.000769 0.003285 4.987972 0.421165 18 H 0.000000 -0.000000 0.000139 0.012804 0.421165 0.601672 19 H -0.000000 -0.000000 0.000078 -0.001787 0.411138 -0.039029 20 H 0.000000 -0.000000 -0.000036 -0.000976 0.402004 -0.040410 21 H -0.000000 0.000000 -0.000035 -0.000975 -0.001726 -0.002698 22 H -0.000000 -0.000000 0.000078 -0.001790 0.006874 -0.000691 23 H -0.000000 0.000000 0.000139 0.012817 -0.000903 0.015767 19 20 21 22 23 1 C 0.006879 -0.001732 0.401996 0.411147 0.421177 2 N -0.045066 -0.049901 -0.049912 -0.045080 -0.044044 3 C 0.015491 0.030958 0.030968 0.015562 -0.060496 4 C -0.004053 -0.011434 -0.011437 -0.004109 0.035746 5 C -0.001060 0.001363 0.001362 -0.001051 -0.008808 6 O 0.000115 0.000002 0.000002 0.000115 0.000002 7 O 0.000035 0.000004 0.000004 0.000035 -0.000029 8 C 0.000064 0.000004 0.000004 0.000064 -0.000122 9 C 0.000009 -0.000001 -0.000001 0.000009 -0.000013 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000078 -0.000036 -0.000035 0.000078 0.000139 16 H -0.001787 -0.000976 -0.000975 -0.001790 0.012817 17 C 0.411138 0.402004 -0.001726 0.006874 -0.000903 18 H -0.039029 -0.040410 -0.002698 -0.000691 0.015767 19 H 0.554379 -0.021891 0.000406 -0.000427 -0.000691 20 H -0.021891 0.574385 0.005112 0.000405 -0.002697 21 H 0.000406 0.005112 0.574398 -0.021892 -0.040399 22 H -0.000427 0.000405 -0.021892 0.554388 -0.039037 23 H -0.000691 -0.002697 -0.040399 -0.039037 0.601669 Mulliken charges: 1 1 C -0.256871 2 N -0.066416 3 C -0.262301 4 C -0.037690 5 C 0.549491 6 O -0.473817 7 O -0.425926 8 C 0.165692 9 C -0.490203 10 H 0.126856 11 H 0.124009 12 H 0.124009 13 H 0.128126 14 H 0.128133 15 H 0.103718 16 H 0.119741 17 C -0.256872 18 H 0.109928 19 H 0.125410 20 H 0.114840 21 H 0.114822 22 H 0.125400 23 H 0.109921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.093273 2 N -0.066416 3 C -0.142559 4 C 0.066027 5 C 0.549491 6 O -0.473817 7 O -0.425926 8 C 0.421951 9 C -0.115330 17 C 0.093306 Electronic spatial extent (au): = 2611.4591 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4723 Y= -1.1437 Z= 0.0011 Tot= 1.2374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1235 YY= -68.4616 ZZ= -60.3956 XY= -2.1262 XZ= 0.0043 YZ= 0.0147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5367 YY= -9.8013 ZZ= -1.7354 XY= -2.1262 XZ= 0.0043 YZ= 0.0147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8989 YYY= -5.9304 ZZZ= 0.0028 XYY= 0.0166 XXY= 2.6464 XXZ= -0.0072 XZZ= 1.1066 YZZ= -0.4721 YYZ= 0.0053 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2775.5891 YYYY= -288.0793 ZZZZ= -233.5108 XXXY= 41.3898 XXXZ= -0.0701 YYYX= -11.8451 YYYZ= 0.0263 ZZZX= -0.0372 ZZZY= -0.0039 XXYY= -563.5523 XXZZ= -531.1838 YYZZ= -83.8114 XXYZ= 0.0549 YYXZ= 0.0480 ZZXY= 6.5853 N-N= 5.225680033442D+02 E-N=-2.164972859499D+03 KE= 4.779447920104D+02 B after Tr= -0.025682 0.054959 0.028958 Rot= 0.999999 -0.000227 -0.000961 0.001393 Ang= -0.20 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 O,5,B5,4,A4,3,D3,0 O,5,B6,4,A5,3,D4,0 C,7,B7,5,A6,4,D5,0 C,8,B8,7,A7,5,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,7,A11,5,D10,0 H,8,B13,7,A12,5,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,4,A14,5,D13,0 C,2,B16,3,A15,4,D14,0 H,17,B17,2,A16,3,D15,0 H,17,B18,2,A17,3,D16,0 H,17,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.46567911 B2=1.42420145 B3=1.32986156 B4=1.47905369 B5=1.2098486 B6=1.35233273 B7=1.44631459 B8=1.51306582 B9=1.09235026 B10=1.09148238 B11=1.0914827 B12=1.0914226 B13=1.09142041 B14=1.082378 B15=1.09502264 B16=1.46571384 B17=1.10322333 B18=1.09013348 B19=1.09143262 B20=1.09142838 B21=1.0901357 B22=1.10322549 A1=110.67746117 A2=122.76028045 A3=121.03932175 A4=126.07631972 A5=110.50762297 A6=116.0389529 A7=107.70593318 A8=109.63966558 A9=111.05898443 A10=111.05930412 A11=108.56550792 A12=108.56658695 A13=120.87278138 A14=119.35971024 A15=110.67990624 A16=112.79052132 A17=109.69584319 A18=108.9681077 A19=108.96479028 A20=109.69571383 A21=112.79174476 D1=118.22870519 D2=179.9878479 D3=-0.00008254 D4=-179.99912983 D5=179.99990706 D6=179.99270129 D7=179.99866913 D8=-60.37557612 D9=60.37284848 D10=-58.40808526 D11=58.39235127 D12=-0.00994187 D13=0.00182413 D14=-118.14929559 D15=-62.06171504 D16=59.03118235 D17=177.57788251 D18=-177.60129451 D19=-59.05639499 D20=62.03915322 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\24-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\ C7H13O2N\\0,1\C,0.0692082171,0.015704054,0.0574285884\N,0.1501791572,- 0.0431209018,1.5196866291\C,1.5083687072,-0.0669829731,1.9475902519\C, 2.0403872256,0.8861443451,2.7072193509\C,3.4563050285,0.8229029635,3.1 300397863\O,4.2451033369,-0.0506697465,2.850036955\O,3.7715314635,1.89 47447627,3.8920051737\C,5.1344364842,1.9533909291,4.3725012055\C,5.278 4472122,3.2150780266,5.1951644094\H,6.2998022488,3.2911212957,5.575007 0051\H,5.07001645,4.1015495123,4.5934512579\H,4.5959937965,3.207930324 3,6.0469512009\H,5.3349540186,1.0552734541,4.9593410608\H,5.8067047886 ,1.9446481238,3.5127469367\H,1.4482489012,1.7312487857,3.0338886355\H, 2.130131192,-0.9110486108,1.6313005309\C,-0.5775785805,-1.203167469,2. 0421593006\H,-0.1706895064,-2.1620597054,1.6787467504\H,-0.5387089702, -1.2010947692,3.1315976243\H,-1.6224333617,-1.134588363,1.7342623238\H ,-0.9798638683,0.0759519881,-0.237586423\H,0.5802277208,0.9085607269,- 0.3032123268\H,0.5172708728,-0.8660910726,-0.4312263938\\Version=ES64L -G16RevC.01\State=1-A\HF=-479.9050731\RMSD=6.690e-09\RMSF=5.264e-06\Di pole=-0.4103115,0.2606328,0.0268773\Quadrupole=0.720453,-1.9411286,1.2 206756,6.3439686,4.5549849,1.6685216\PG=C01 [X(C7H13N1O2)]\\@ The archive entry for this job was punched. MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 2 hours 14 minutes 33.6 seconds. Elapsed time: 0 days 0 hours 8 minutes 32.3 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sun May 24 12:40:55 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.chk" -------- C7H13O2N -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0692082171,0.015704054,0.0574285884 N,0,0.1501791572,-0.0431209018,1.5196866291 C,0,1.5083687072,-0.0669829731,1.9475902519 C,0,2.0403872256,0.8861443451,2.7072193509 C,0,3.4563050285,0.8229029635,3.1300397863 O,0,4.2451033369,-0.0506697465,2.850036955 O,0,3.7715314635,1.8947447627,3.8920051737 C,0,5.1344364842,1.9533909291,4.3725012055 C,0,5.2784472122,3.2150780266,5.1951644094 H,0,6.2998022488,3.2911212957,5.5750070051 H,0,5.07001645,4.1015495123,4.5934512579 H,0,4.5959937965,3.2079303243,6.0469512009 H,0,5.3349540186,1.0552734541,4.9593410608 H,0,5.8067047886,1.9446481238,3.5127469367 H,0,1.4482489012,1.7312487857,3.0338886355 H,0,2.130131192,-0.9110486108,1.6313005309 C,0,-0.5775785805,-1.203167469,2.0421593006 H,0,-0.1706895064,-2.1620597054,1.6787467504 H,0,-0.5387089702,-1.2010947692,3.1315976243 H,0,-1.6224333617,-1.134588363,1.7342623238 H,0,-0.9798638683,0.0759519881,-0.237586423 H,0,0.5802277208,0.9085607269,-0.3032123268 H,0,0.5172708728,-0.8660910726,-0.4312263938 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4657 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.0914 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.1032 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4242 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.4657 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3299 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.095 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4791 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.2098 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.3523 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4463 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.5131 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.0914 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0914 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0924 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.0915 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0915 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1032 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0901 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 108.9648 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.6957 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 112.7917 calculate D2E/DX2 analytically ! ! A4 A(21,1,22) 108.4177 calculate D2E/DX2 analytically ! ! A5 A(21,1,23) 108.3471 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 108.5255 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.6775 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 111.0981 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 110.6799 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.7603 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 117.88 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 119.3597 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.0393 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 120.8728 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 118.0879 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 126.0763 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 110.5076 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 123.4161 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 116.039 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 107.7059 calculate D2E/DX2 analytically ! ! A21 A(7,8,13) 108.5655 calculate D2E/DX2 analytically ! ! A22 A(7,8,14) 108.5666 calculate D2E/DX2 analytically ! ! A23 A(9,8,13) 112.1075 calculate D2E/DX2 analytically ! ! A24 A(9,8,14) 112.1079 calculate D2E/DX2 analytically ! ! A25 A(13,8,14) 107.6859 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 109.6397 calculate D2E/DX2 analytically ! ! A27 A(8,9,11) 111.059 calculate D2E/DX2 analytically ! ! A28 A(8,9,12) 111.0593 calculate D2E/DX2 analytically ! ! A29 A(10,9,11) 108.2828 calculate D2E/DX2 analytically ! ! A30 A(10,9,12) 108.2827 calculate D2E/DX2 analytically ! ! A31 A(11,9,12) 108.4294 calculate D2E/DX2 analytically ! ! A32 A(2,17,18) 112.7905 calculate D2E/DX2 analytically ! ! A33 A(2,17,19) 109.6958 calculate D2E/DX2 analytically ! ! A34 A(2,17,20) 108.9681 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 108.524 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 108.3466 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.4175 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) -177.6013 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,17) 59.0178 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) -59.0564 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,17) 177.5627 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 62.0392 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,17) -61.3417 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 118.2287 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) -61.7851 calculate D2E/DX2 analytically ! ! D9 D(17,2,3,4) -118.1493 calculate D2E/DX2 analytically ! ! D10 D(17,2,3,16) 61.8369 calculate D2E/DX2 analytically ! ! D11 D(1,2,17,18) 61.3178 calculate D2E/DX2 analytically ! ! D12 D(1,2,17,19) -177.5893 calculate D2E/DX2 analytically ! ! D13 D(1,2,17,20) -59.0426 calculate D2E/DX2 analytically ! ! D14 D(3,2,17,18) -62.0617 calculate D2E/DX2 analytically ! ! D15 D(3,2,17,19) 59.0312 calculate D2E/DX2 analytically ! ! D16 D(3,2,17,20) 177.5779 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 179.9878 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,15) -0.0099 calculate D2E/DX2 analytically ! ! D19 D(16,3,4,5) 0.0018 calculate D2E/DX2 analytically ! ! D20 D(16,3,4,15) -179.996 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,7) -179.9991 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,6) 179.9978 calculate D2E/DX2 analytically ! ! D24 D(15,4,5,7) -0.0013 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,8) 179.9999 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,8) 0.0008 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,9) 179.9927 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,13) -58.4081 calculate D2E/DX2 analytically ! ! D29 D(5,7,8,14) 58.3924 calculate D2E/DX2 analytically ! ! D30 D(7,8,9,10) 179.9987 calculate D2E/DX2 analytically ! ! D31 D(7,8,9,11) -60.3756 calculate D2E/DX2 analytically ! ! D32 D(7,8,9,12) 60.3728 calculate D2E/DX2 analytically ! ! D33 D(13,8,9,10) 60.63 calculate D2E/DX2 analytically ! ! D34 D(13,8,9,11) -179.7443 calculate D2E/DX2 analytically ! ! D35 D(13,8,9,12) -58.9958 calculate D2E/DX2 analytically ! ! D36 D(14,8,9,10) -60.6311 calculate D2E/DX2 analytically ! ! D37 D(14,8,9,11) 58.9947 calculate D2E/DX2 analytically ! ! D38 D(14,8,9,12) 179.7431 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069208 0.015704 0.057429 2 7 0 0.150179 -0.043121 1.519687 3 6 0 1.508369 -0.066983 1.947590 4 6 0 2.040387 0.886144 2.707219 5 6 0 3.456305 0.822903 3.130040 6 8 0 4.245103 -0.050670 2.850037 7 8 0 3.771531 1.894745 3.892005 8 6 0 5.134436 1.953391 4.372501 9 6 0 5.278447 3.215078 5.195164 10 1 0 6.299802 3.291121 5.575007 11 1 0 5.070016 4.101550 4.593451 12 1 0 4.595994 3.207930 6.046951 13 1 0 5.334954 1.055273 4.959341 14 1 0 5.806705 1.944648 3.512747 15 1 0 1.448249 1.731249 3.033889 16 1 0 2.130131 -0.911049 1.631301 17 6 0 -0.577579 -1.203167 2.042159 18 1 0 -0.170690 -2.162060 1.678747 19 1 0 -0.538709 -1.201095 3.131598 20 1 0 -1.622433 -1.134588 1.734262 21 1 0 -0.979864 0.075952 -0.237586 22 1 0 0.580228 0.908561 -0.303212 23 1 0 0.517271 -0.866091 -0.431226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465679 0.000000 3 C 2.377127 1.424201 0.000000 4 C 3.415348 2.417986 1.329862 0.000000 5 C 4.643806 3.778055 2.446332 1.479054 0.000000 6 O 5.024059 4.305612 2.881734 2.399748 1.209849 7 O 5.651723 4.743144 3.570859 2.327628 1.352333 8 C 6.930442 6.080085 4.807335 3.672236 2.374413 9 C 7.985518 7.100995 5.960885 4.700940 3.647937 10 H 8.943843 8.085831 6.884247 5.670162 4.489481 11 H 7.891623 7.129595 6.087904 4.803681 3.936389 12 H 8.158215 7.129567 6.087959 4.803709 3.936447 13 H 7.268943 6.318195 4.997285 3.994349 2.632425 14 H 6.969858 6.318212 4.997206 3.994303 2.632329 15 H 3.701913 2.669491 2.101736 1.082378 2.206043 16 H 2.753788 2.164709 1.095023 2.096559 2.647932 17 C 2.417258 1.465714 2.377190 3.414861 4.643346 18 H 2.725597 2.148990 2.698307 3.903609 4.916436 19 H 3.361648 2.100887 2.622710 3.344907 4.478471 20 H 2.645108 2.092725 3.314696 4.294911 5.619035 21 H 1.091428 2.092650 3.314623 4.295371 5.619469 22 H 1.090136 2.100857 2.622831 3.345933 4.479551 23 H 1.103225 2.148976 2.698077 3.903851 4.916629 6 7 8 9 10 6 O 0.000000 7 O 2.257123 0.000000 8 C 2.669283 1.446315 0.000000 9 C 4.151208 2.390042 1.513066 0.000000 10 H 4.776486 3.342830 2.143273 1.092350 0.000000 11 H 4.578308 2.654821 2.160452 1.091482 1.769921 12 H 4.578412 2.654804 2.160457 1.091483 1.769920 13 H 2.619169 2.070799 1.091423 2.173376 2.511771 14 H 2.618984 2.070811 1.091420 2.173379 2.511783 15 H 3.321360 2.482083 3.928003 4.641474 5.694564 16 H 2.588180 3.959477 4.974439 6.295867 7.113172 17 C 5.023861 5.650995 6.929753 7.984696 8.943043 18 H 5.032804 6.074313 7.234474 8.424482 9.315862 19 H 4.928247 5.361027 6.608722 7.589479 8.539057 20 H 6.070240 6.551913 7.883604 8.861128 9.853935 21 H 6.070398 6.552655 7.884311 8.862017 9.854801 22 H 4.928937 5.362539 6.610203 7.591142 8.540702 23 H 5.032726 6.074764 7.234881 8.425023 9.316379 11 12 13 14 15 11 H 0.000000 12 H 1.770851 0.000000 13 H 3.079588 2.522477 0.000000 14 H 2.522470 3.079593 1.762433 0.000000 15 H 4.600844 4.600808 4.389850 4.389873 0.000000 16 H 6.522530 6.522610 5.021271 5.021159 3.068216 17 C 8.157478 7.890627 6.969114 7.268455 3.701122 18 H 8.671407 8.404717 7.171167 7.480498 4.428908 19 H 7.855753 7.369122 6.552233 7.092619 3.543471 20 H 8.965544 8.724998 7.975078 8.236310 4.396719 21 H 8.726134 8.966320 8.236750 7.975872 4.397532 22 H 7.370936 7.857357 7.093900 6.553708 3.544929 23 H 8.405494 8.671817 7.480637 7.171701 4.429438 16 17 18 19 20 16 H 0.000000 17 C 2.754239 0.000000 18 H 2.619362 1.103223 0.000000 19 H 3.075342 1.090133 1.780356 0.000000 20 H 3.760627 1.091433 1.779421 1.769584 0.000000 21 H 3.760183 2.644848 3.055453 3.629995 2.401352 22 H 3.074983 3.361648 3.731052 4.183370 3.630079 23 H 2.618656 2.725794 2.569983 3.731090 3.056103 21 22 23 21 H 0.000000 22 H 1.769585 0.000000 23 H 1.779425 1.780376 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.510664 -0.181455 1.208671 2 7 0 -2.736444 -0.481769 0.000941 3 6 0 -1.507088 0.237280 -0.000079 4 6 0 -0.321293 -0.364734 0.000812 5 6 0 0.932410 0.420013 -0.000572 6 8 0 1.017479 1.626866 -0.002554 7 8 0 2.006033 -0.402261 0.000668 8 6 0 3.300243 0.243373 -0.000495 9 6 0 4.355458 -0.841011 0.001356 10 1 0 5.348827 -0.386647 0.000511 11 1 0 4.268160 -1.471694 0.887895 12 1 0 4.268078 -1.474805 -0.882954 13 1 0 3.369166 0.882067 -0.882834 14 1 0 3.369233 0.885150 0.879597 15 1 0 -0.246612 -1.444531 0.002536 16 1 0 -1.553770 1.331306 -0.001894 17 6 0 -3.509842 -0.186428 -1.208582 18 1 0 -3.790595 0.877579 -1.287119 19 1 0 -2.929851 -0.457617 -2.090885 20 1 0 -4.423684 -0.783120 -1.199853 21 1 0 -4.424692 -0.777874 1.201493 22 1 0 -2.931471 -0.449444 2.092477 23 1 0 -3.791121 0.882945 1.282858 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9198951 0.4558451 0.4468125 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5680033442 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 9.30D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385259/Gau-310251.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) = -479.905073126 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 348 NBasis= 348 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 348 NOA= 39 NOB= 39 NVA= 309 NVB= 309 **** Warning!!: The largest alpha MO coefficient is 0.10003725D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1868988247. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.67D-14 1.39D-09 XBig12= 1.08D+02 6.98D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.67D-14 1.39D-09 XBig12= 2.72D+01 1.63D+00. 69 vectors produced by pass 2 Test12= 1.67D-14 1.39D-09 XBig12= 5.07D-01 9.96D-02. 69 vectors produced by pass 3 Test12= 1.67D-14 1.39D-09 XBig12= 2.49D-03 5.37D-03. 69 vectors produced by pass 4 Test12= 1.67D-14 1.39D-09 XBig12= 6.22D-06 2.47D-04. 52 vectors produced by pass 5 Test12= 1.67D-14 1.39D-09 XBig12= 9.04D-09 8.49D-06. 15 vectors produced by pass 6 Test12= 1.67D-14 1.39D-09 XBig12= 9.13D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 1.67D-14 1.39D-09 XBig12= 9.66D-15 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 107.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16759 -19.10658 -14.32330 -10.29976 -10.22869 Alpha occ. eigenvalues -- -10.21632 -10.19739 -10.19738 -10.18238 -10.17036 Alpha occ. eigenvalues -- -1.10560 -1.01861 -0.94389 -0.80009 -0.77100 Alpha occ. eigenvalues -- -0.71733 -0.68369 -0.63969 -0.58793 -0.55597 Alpha occ. eigenvalues -- -0.52635 -0.49703 -0.48920 -0.47432 -0.46494 Alpha occ. eigenvalues -- -0.45571 -0.42839 -0.41446 -0.40484 -0.40449 Alpha occ. eigenvalues -- -0.39872 -0.38103 -0.37909 -0.36935 -0.35797 Alpha occ. eigenvalues -- -0.30751 -0.28301 -0.28228 -0.23843 Alpha virt. eigenvalues -- -0.05202 0.00240 0.00848 0.02652 0.02728 Alpha virt. eigenvalues -- 0.02907 0.03703 0.04106 0.04936 0.05383 Alpha virt. eigenvalues -- 0.05565 0.06593 0.06700 0.07024 0.07940 Alpha virt. eigenvalues -- 0.08058 0.08630 0.08905 0.09915 0.10985 Alpha virt. eigenvalues -- 0.11938 0.12339 0.13070 0.13297 0.14186 Alpha virt. eigenvalues -- 0.14764 0.14955 0.15808 0.16369 0.17648 Alpha virt. eigenvalues -- 0.18815 0.18943 0.19182 0.20047 0.20664 Alpha virt. eigenvalues -- 0.20710 0.21439 0.21739 0.22293 0.22363 Alpha virt. eigenvalues -- 0.22883 0.23499 0.24441 0.24765 0.25220 Alpha virt. eigenvalues -- 0.25645 0.26540 0.26854 0.27093 0.28325 Alpha virt. eigenvalues -- 0.29005 0.29241 0.30723 0.30898 0.30975 Alpha virt. eigenvalues -- 0.32136 0.34300 0.35343 0.37397 0.37894 Alpha virt. eigenvalues -- 0.38794 0.39609 0.40916 0.41626 0.43719 Alpha virt. eigenvalues -- 0.45312 0.47317 0.47458 0.47972 0.48701 Alpha virt. eigenvalues -- 0.49284 0.50364 0.51750 0.53272 0.54773 Alpha virt. eigenvalues -- 0.55023 0.55916 0.57017 0.57520 0.58550 Alpha virt. eigenvalues -- 0.59598 0.59791 0.61001 0.61096 0.62125 Alpha virt. eigenvalues -- 0.62529 0.64559 0.64749 0.65665 0.65842 Alpha virt. eigenvalues -- 0.66774 0.68500 0.69267 0.70082 0.70488 Alpha virt. eigenvalues -- 0.71134 0.71177 0.72838 0.73987 0.75403 Alpha virt. eigenvalues -- 0.76160 0.79000 0.79300 0.80320 0.81329 Alpha virt. eigenvalues -- 0.83037 0.84181 0.86113 0.89646 0.89742 Alpha virt. eigenvalues -- 0.90694 0.92533 0.92631 0.94859 0.95756 Alpha virt. eigenvalues -- 0.98887 0.99182 1.01104 1.01958 1.03314 Alpha virt. eigenvalues -- 1.07998 1.08370 1.09404 1.11951 1.11961 Alpha virt. eigenvalues -- 1.13108 1.14146 1.15322 1.16766 1.17092 Alpha virt. eigenvalues -- 1.18189 1.18468 1.19997 1.22516 1.22639 Alpha virt. eigenvalues -- 1.25147 1.25736 1.27470 1.29152 1.30935 Alpha virt. eigenvalues -- 1.32447 1.32804 1.38817 1.41533 1.45110 Alpha virt. eigenvalues -- 1.46205 1.46356 1.48430 1.51695 1.53080 Alpha virt. eigenvalues -- 1.54467 1.55409 1.56623 1.59459 1.60651 Alpha virt. eigenvalues -- 1.64322 1.66026 1.71421 1.72524 1.73282 Alpha virt. eigenvalues -- 1.74804 1.75240 1.78269 1.79023 1.80465 Alpha virt. eigenvalues -- 1.82134 1.83242 1.87608 1.88124 1.88164 Alpha virt. eigenvalues -- 1.90157 1.93307 1.94206 1.96274 1.97007 Alpha virt. eigenvalues -- 2.01192 2.09323 2.11896 2.13526 2.17507 Alpha virt. eigenvalues -- 2.18669 2.18811 2.20439 2.21999 2.23381 Alpha virt. eigenvalues -- 2.23632 2.28177 2.29541 2.30724 2.31322 Alpha virt. eigenvalues -- 2.34009 2.34633 2.34803 2.36872 2.37005 Alpha virt. eigenvalues -- 2.38571 2.39306 2.43036 2.46396 2.46778 Alpha virt. eigenvalues -- 2.48976 2.51753 2.55551 2.62689 2.65514 Alpha virt. eigenvalues -- 2.66211 2.66480 2.68879 2.70159 2.71362 Alpha virt. eigenvalues -- 2.73982 2.75607 2.78408 2.79190 2.80970 Alpha virt. eigenvalues -- 2.84727 2.85239 2.87262 2.89922 2.92579 Alpha virt. eigenvalues -- 2.96976 2.99371 3.14347 3.14396 3.16822 Alpha virt. eigenvalues -- 3.18151 3.19381 3.20226 3.23793 3.23825 Alpha virt. eigenvalues -- 3.28558 3.28665 3.31702 3.34313 3.34795 Alpha virt. eigenvalues -- 3.36772 3.37816 3.38515 3.38892 3.41124 Alpha virt. eigenvalues -- 3.41971 3.42169 3.43626 3.44042 3.46012 Alpha virt. eigenvalues -- 3.49379 3.50182 3.52715 3.55441 3.59032 Alpha virt. eigenvalues -- 3.59561 3.61807 3.62245 3.62801 3.69641 Alpha virt. eigenvalues -- 3.72112 3.72697 3.75501 3.80036 3.81195 Alpha virt. eigenvalues -- 3.86449 3.89387 4.00696 4.08166 4.09578 Alpha virt. eigenvalues -- 4.17834 4.20044 4.20328 4.22692 4.23082 Alpha virt. eigenvalues -- 4.24697 4.25019 4.31882 4.41062 4.50194 Alpha virt. eigenvalues -- 4.75725 4.94125 5.00741 5.07306 5.09164 Alpha virt. eigenvalues -- 5.21869 5.23366 5.29297 5.31148 5.35965 Alpha virt. eigenvalues -- 5.42844 5.57053 5.83462 6.11775 6.77929 Alpha virt. eigenvalues -- 6.90254 6.94730 7.00754 7.05336 7.12322 Alpha virt. eigenvalues -- 7.23346 7.27770 7.45637 7.51512 23.81483 Alpha virt. eigenvalues -- 23.92235 23.96062 24.01199 24.04148 24.11732 Alpha virt. eigenvalues -- 24.24043 35.55005 50.00787 50.03987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987930 0.298080 -0.174185 -0.009896 0.013868 0.002088 2 N 0.298080 6.612304 0.204138 -0.038106 0.033048 0.004292 3 C -0.174185 0.204138 6.194141 -0.027874 0.040432 -0.063734 4 C -0.009896 -0.038106 -0.027874 5.938830 -0.177157 0.080131 5 C 0.013868 0.033048 0.040432 -0.177157 5.204483 0.341128 6 O 0.002088 0.004292 -0.063734 0.080131 0.341128 8.206953 7 O 0.000076 -0.000795 0.044752 -0.128493 0.173140 -0.068749 8 C 0.001040 0.003529 -0.052061 -0.066129 -0.164345 -0.051961 9 C -0.000099 -0.000543 0.017144 -0.028382 0.079184 0.011450 10 H -0.000001 -0.000000 0.000086 0.000841 0.005854 0.000428 11 H 0.000003 -0.000004 -0.000611 0.000313 -0.005116 -0.000183 12 H -0.000005 -0.000004 -0.000612 0.000313 -0.005122 -0.000183 13 H 0.000015 -0.000041 -0.002083 0.004992 -0.012993 -0.000137 14 H -0.000076 -0.000041 -0.002092 0.004998 -0.013012 -0.000136 15 H 0.000765 0.003262 -0.072340 0.435113 -0.038738 0.002336 16 H 0.003270 -0.072748 0.359446 0.017618 -0.021003 0.007768 17 C -0.104578 0.298110 -0.174304 -0.009845 0.013869 0.002086 18 H -0.000894 -0.044063 -0.060424 0.035709 -0.008813 0.000002 19 H 0.006879 -0.045066 0.015491 -0.004054 -0.001060 0.000115 20 H -0.001732 -0.049901 0.030958 -0.011434 0.001363 0.000002 21 H 0.401996 -0.049912 0.030968 -0.011436 0.001362 0.000002 22 H 0.411147 -0.045080 0.015562 -0.004109 -0.001051 0.000115 23 H 0.421177 -0.044044 -0.060496 0.035746 -0.008808 0.000002 7 8 9 10 11 12 1 C 0.000076 0.001040 -0.000099 -0.000001 0.000003 -0.000005 2 N -0.000795 0.003529 -0.000543 -0.000000 -0.000004 -0.000004 3 C 0.044752 -0.052061 0.017144 0.000086 -0.000611 -0.000612 4 C -0.128493 -0.066129 -0.028382 0.000841 0.000313 0.000313 5 C 0.173140 -0.164345 0.079184 0.005854 -0.005116 -0.005122 6 O -0.068749 -0.051961 0.011450 0.000428 -0.000183 -0.000183 7 O 8.374701 0.124797 -0.035331 0.011093 -0.001443 -0.001443 8 C 0.124797 5.246088 0.028644 -0.056507 -0.029820 -0.029825 9 C -0.035331 0.028644 5.250601 0.416066 0.414374 0.414387 10 H 0.011093 -0.056507 0.416066 0.556432 -0.027302 -0.027302 11 H -0.001443 -0.029820 0.414374 -0.027302 0.558283 -0.031941 12 H -0.001443 -0.029825 0.414387 -0.027302 -0.031941 0.558282 13 H -0.037135 0.436441 -0.036935 -0.003271 0.006898 -0.007460 14 H -0.037130 0.436456 -0.036924 -0.003271 -0.007460 0.006898 15 H 0.008486 0.007707 -0.002825 -0.000002 0.000006 0.000006 16 H -0.000692 -0.000678 -0.000501 -0.000000 0.000000 0.000000 17 C 0.000074 0.001041 -0.000098 -0.000001 -0.000005 0.000003 18 H -0.000029 -0.000122 -0.000013 0.000000 -0.000000 -0.000000 19 H 0.000035 0.000064 0.000009 -0.000000 -0.000000 -0.000000 20 H 0.000004 0.000004 -0.000001 -0.000000 0.000000 -0.000000 21 H 0.000004 0.000004 -0.000001 -0.000000 -0.000000 0.000000 22 H 0.000035 0.000064 0.000009 -0.000000 -0.000000 -0.000000 23 H -0.000029 -0.000122 -0.000013 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000015 -0.000076 0.000765 0.003270 -0.104578 -0.000894 2 N -0.000041 -0.000041 0.003262 -0.072748 0.298110 -0.044063 3 C -0.002083 -0.002092 -0.072340 0.359446 -0.174304 -0.060424 4 C 0.004992 0.004998 0.435113 0.017618 -0.009845 0.035709 5 C -0.012993 -0.013012 -0.038738 -0.021003 0.013869 -0.008813 6 O -0.000137 -0.000136 0.002336 0.007768 0.002086 0.000002 7 O -0.037135 -0.037130 0.008486 -0.000692 0.000074 -0.000029 8 C 0.436441 0.436456 0.007707 -0.000678 0.001041 -0.000122 9 C -0.036935 -0.036924 -0.002825 -0.000501 -0.000098 -0.000013 10 H -0.003271 -0.003271 -0.000002 -0.000000 -0.000001 0.000000 11 H 0.006898 -0.007460 0.000006 0.000000 -0.000005 -0.000000 12 H -0.007460 0.006898 0.000006 0.000000 0.000003 -0.000000 13 H 0.566561 -0.042944 0.000031 0.000010 -0.000076 0.000000 14 H -0.042944 0.566544 0.000031 0.000010 0.000015 -0.000000 15 H 0.000031 0.000031 0.544056 0.007258 0.000769 0.000139 16 H 0.000010 0.000010 0.007258 0.557121 0.003285 0.012804 17 C -0.000076 0.000015 0.000769 0.003285 4.987972 0.421165 18 H 0.000000 -0.000000 0.000139 0.012804 0.421165 0.601672 19 H -0.000000 -0.000000 0.000078 -0.001787 0.411138 -0.039029 20 H 0.000000 -0.000000 -0.000036 -0.000976 0.402004 -0.040410 21 H -0.000000 0.000000 -0.000035 -0.000975 -0.001726 -0.002698 22 H -0.000000 -0.000000 0.000078 -0.001790 0.006874 -0.000691 23 H -0.000000 0.000000 0.000139 0.012817 -0.000903 0.015767 19 20 21 22 23 1 C 0.006879 -0.001732 0.401996 0.411147 0.421177 2 N -0.045066 -0.049901 -0.049912 -0.045080 -0.044044 3 C 0.015491 0.030958 0.030968 0.015562 -0.060496 4 C -0.004054 -0.011434 -0.011436 -0.004109 0.035746 5 C -0.001060 0.001363 0.001362 -0.001051 -0.008808 6 O 0.000115 0.000002 0.000002 0.000115 0.000002 7 O 0.000035 0.000004 0.000004 0.000035 -0.000029 8 C 0.000064 0.000004 0.000004 0.000064 -0.000122 9 C 0.000009 -0.000001 -0.000001 0.000009 -0.000013 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000078 -0.000036 -0.000035 0.000078 0.000139 16 H -0.001787 -0.000976 -0.000975 -0.001790 0.012817 17 C 0.411138 0.402004 -0.001726 0.006874 -0.000903 18 H -0.039029 -0.040410 -0.002698 -0.000691 0.015767 19 H 0.554379 -0.021891 0.000406 -0.000427 -0.000691 20 H -0.021891 0.574385 0.005112 0.000405 -0.002697 21 H 0.000406 0.005112 0.574398 -0.021892 -0.040399 22 H -0.000427 0.000405 -0.021892 0.554387 -0.039037 23 H -0.000691 -0.002697 -0.040399 -0.039037 0.601669 Mulliken charges: 1 1 C -0.256871 2 N -0.066416 3 C -0.262302 4 C -0.037689 5 C 0.549491 6 O -0.473816 7 O -0.425927 8 C 0.165691 9 C -0.490203 10 H 0.126856 11 H 0.124009 12 H 0.124009 13 H 0.128126 14 H 0.128133 15 H 0.103718 16 H 0.119742 17 C -0.256872 18 H 0.109928 19 H 0.125410 20 H 0.114840 21 H 0.114822 22 H 0.125400 23 H 0.109921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.093273 2 N -0.066416 3 C -0.142561 4 C 0.066028 5 C 0.549491 6 O -0.473816 7 O -0.425927 8 C 0.421951 9 C -0.115330 17 C 0.093306 APT charges: 1 1 C 0.321253 2 N -0.684833 3 C 0.419885 4 C -0.340543 5 C 1.349865 6 O -0.761808 7 O -0.980149 8 C 0.557421 9 C 0.042833 10 H -0.012898 11 H -0.004628 12 H -0.004628 13 H -0.042449 14 H -0.042432 15 H 0.057284 16 H 0.001586 17 C 0.321223 18 H -0.070338 19 H -0.001964 20 H -0.026195 21 H -0.026184 22 H -0.001977 23 H -0.070326 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.222766 2 N -0.684833 3 C 0.421471 4 C -0.283258 5 C 1.349865 6 O -0.761808 7 O -0.980149 8 C 0.472540 9 C 0.020679 17 C 0.222726 Electronic spatial extent (au): = 2611.4591 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4723 Y= -1.1437 Z= 0.0011 Tot= 1.2374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1235 YY= -68.4615 ZZ= -60.3956 XY= -2.1261 XZ= 0.0043 YZ= 0.0147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5367 YY= -9.8013 ZZ= -1.7354 XY= -2.1261 XZ= 0.0043 YZ= 0.0147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8989 YYY= -5.9304 ZZZ= 0.0028 XYY= 0.0166 XXY= 2.6463 XXZ= -0.0072 XZZ= 1.1066 YZZ= -0.4721 YYZ= 0.0053 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2775.5886 YYYY= -288.0793 ZZZZ= -233.5108 XXXY= 41.3899 XXXZ= -0.0701 YYYX= -11.8450 YYYZ= 0.0263 ZZZX= -0.0373 ZZZY= -0.0039 XXYY= -563.5522 XXZZ= -531.1838 YYZZ= -83.8114 XXYZ= 0.0549 YYXZ= 0.0480 ZZXY= 6.5853 N-N= 5.225680033442D+02 E-N=-2.164972859772D+03 KE= 4.779447908680D+02 Exact polarizability: 148.088 -4.061 92.817 0.006 -0.013 82.989 Approx polarizability: 171.214 -7.558 144.869 0.010 -0.042 117.563 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 --- -85.7372 -5.2232 -0.6011 -0.0006 -0.0001 0.0008 Low frequencies --- 5.0837 40.1831 74.1166 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.5264396 12.1388842 27.3375314 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 -- -85.7358 40.1809 74.1151 Red. masses -- 2.5641 2.9737 2.3885 Frc consts -- 0.0111 0.0028 0.0077 IR Inten -- 0.5032 0.6904 1.7690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.11 -0.03 0.05 -0.11 0.07 0.04 -0.00 0.04 2 7 -0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 0.01 3 6 0.00 0.00 0.18 0.00 0.00 0.03 -0.00 0.00 -0.01 4 6 -0.00 -0.00 -0.14 -0.00 -0.00 -0.17 0.00 -0.00 -0.12 5 6 -0.00 -0.00 -0.05 0.00 -0.00 -0.12 0.00 -0.00 -0.08 6 8 -0.00 0.00 0.07 0.00 -0.00 -0.07 0.00 -0.00 -0.14 7 8 -0.00 -0.00 -0.09 -0.00 -0.00 -0.12 0.00 0.00 0.08 8 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.24 9 6 -0.00 -0.00 -0.01 -0.00 0.00 0.26 -0.00 -0.00 -0.08 10 1 0.00 0.00 0.05 0.00 0.00 0.34 -0.00 -0.00 0.08 11 1 -0.03 -0.05 -0.05 -0.12 0.11 0.32 -0.01 -0.28 -0.28 12 1 0.03 0.05 -0.05 0.12 -0.11 0.32 0.01 0.28 -0.28 13 1 0.04 0.05 0.05 0.12 -0.10 -0.08 -0.01 0.26 0.43 14 1 -0.04 -0.05 0.05 -0.12 0.10 -0.08 0.01 -0.26 0.43 15 1 -0.00 -0.00 -0.43 -0.00 -0.00 -0.34 0.00 -0.00 -0.17 16 1 0.00 0.00 0.55 0.00 0.00 0.23 -0.00 0.00 0.07 17 6 0.13 -0.11 -0.03 -0.05 0.11 0.07 -0.04 0.00 0.04 18 1 0.12 -0.12 -0.14 -0.06 0.12 0.19 -0.04 -0.00 0.05 19 1 0.23 -0.17 0.06 -0.09 0.20 0.02 -0.06 0.01 0.02 20 1 0.14 -0.12 -0.08 -0.05 0.11 0.06 -0.03 -0.00 0.06 21 1 -0.14 0.12 -0.08 0.05 -0.11 0.06 0.03 0.00 0.06 22 1 -0.23 0.17 0.06 0.09 -0.20 0.03 0.06 -0.01 0.02 23 1 -0.12 0.12 -0.14 0.06 -0.12 0.19 0.04 0.00 0.05 4 5 6 A A A Frequencies -- 90.3705 97.6691 182.4763 Red. masses -- 3.6553 3.4658 2.0538 Frc consts -- 0.0176 0.0195 0.0403 IR Inten -- 1.8572 0.0389 1.9723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.15 -0.00 0.13 0.14 0.03 0.06 0.03 0.01 2 7 -0.05 0.02 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.03 3 6 0.03 -0.11 -0.00 -0.00 -0.00 -0.18 -0.00 0.00 -0.03 4 6 -0.00 -0.18 0.00 0.00 0.00 -0.07 -0.00 -0.00 -0.19 5 6 -0.02 -0.16 0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 6 8 -0.08 -0.15 0.00 0.00 0.00 0.22 0.00 0.00 0.06 7 8 0.04 -0.08 -0.00 -0.00 -0.00 -0.17 0.00 0.00 0.17 8 6 -0.03 0.07 0.00 0.00 -0.00 0.05 0.00 -0.00 -0.02 9 6 0.12 0.22 -0.00 -0.00 -0.00 0.05 0.00 0.00 -0.03 10 1 0.05 0.37 -0.00 -0.00 -0.00 0.25 0.00 -0.00 -0.49 11 1 0.22 0.21 -0.00 -0.13 -0.12 -0.05 0.29 0.26 0.18 12 1 0.22 0.21 -0.00 0.13 0.12 -0.05 -0.29 -0.26 0.18 13 1 -0.11 0.08 0.00 0.10 0.10 0.14 -0.10 -0.11 -0.11 14 1 -0.11 0.08 -0.00 -0.10 -0.10 0.14 0.10 0.11 -0.11 15 1 -0.02 -0.18 0.00 0.00 0.00 0.03 -0.00 -0.00 -0.37 16 1 0.12 -0.11 -0.00 -0.00 -0.00 -0.31 0.00 0.00 0.20 17 6 -0.01 0.15 0.00 -0.13 -0.14 0.03 -0.06 -0.03 0.01 18 1 0.17 0.20 0.01 -0.14 -0.15 -0.07 -0.09 -0.04 0.00 19 1 -0.06 0.06 -0.00 -0.23 -0.26 0.00 -0.11 -0.03 -0.02 20 1 -0.11 0.30 0.01 -0.13 -0.14 0.21 -0.05 -0.05 0.07 21 1 -0.11 0.30 -0.01 0.13 0.14 0.21 0.05 0.05 0.07 22 1 -0.06 0.06 0.00 0.23 0.26 0.00 0.11 0.04 -0.02 23 1 0.17 0.20 -0.01 0.14 0.15 -0.07 0.09 0.04 0.00 7 8 9 A A A Frequencies -- 197.7437 236.9341 254.3926 Red. masses -- 2.4596 1.0319 1.2832 Frc consts -- 0.0567 0.0341 0.0489 IR Inten -- 1.3818 0.1833 2.0398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.00 -0.02 -0.03 -0.00 0.02 0.04 -0.02 2 7 -0.02 0.09 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 3 6 -0.03 0.13 -0.00 -0.00 0.00 0.00 0.04 -0.03 0.00 4 6 -0.05 0.08 0.00 -0.00 0.00 -0.01 0.02 -0.06 0.00 5 6 0.03 -0.05 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 6 8 0.14 -0.06 0.00 0.00 -0.00 0.00 -0.08 -0.01 0.00 7 8 -0.01 -0.12 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.00 8 6 -0.03 -0.04 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 9 6 0.11 0.11 -0.00 0.00 0.00 -0.00 -0.03 -0.03 0.00 10 1 0.04 0.28 0.00 -0.00 0.00 -0.03 -0.01 -0.09 0.00 11 1 0.23 0.09 0.00 0.02 0.01 0.01 -0.08 -0.02 -0.00 12 1 0.23 0.10 -0.00 -0.02 -0.01 0.01 -0.08 -0.02 0.00 13 1 -0.09 -0.03 0.00 -0.00 0.00 0.00 0.03 0.02 -0.00 14 1 -0.09 -0.03 -0.00 0.00 -0.00 0.00 0.03 0.02 0.00 15 1 -0.15 0.07 0.00 -0.00 0.00 -0.02 0.03 -0.06 0.00 16 1 -0.02 0.13 -0.00 -0.00 0.00 0.00 0.08 -0.03 0.00 17 6 -0.07 -0.05 0.00 0.02 0.03 -0.00 0.02 0.04 0.02 18 1 -0.38 -0.13 0.06 0.37 0.11 -0.18 -0.30 -0.03 0.25 19 1 0.02 0.17 -0.00 -0.14 -0.33 0.01 0.15 0.41 -0.01 20 1 0.10 -0.32 -0.05 -0.19 0.35 0.18 0.19 -0.24 -0.18 21 1 0.10 -0.32 0.05 0.19 -0.34 0.18 0.19 -0.24 0.18 22 1 0.02 0.17 0.00 0.14 0.33 0.01 0.15 0.41 0.01 23 1 -0.38 -0.13 -0.06 -0.37 -0.11 -0.18 -0.30 -0.03 -0.25 10 11 12 A A A Frequencies -- 265.5558 279.3241 338.4772 Red. masses -- 1.3727 3.6792 3.8214 Frc consts -- 0.0570 0.1691 0.2579 IR Inten -- 0.8612 1.2242 12.7090 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 0.21 -0.03 0.07 0.03 0.07 -0.05 2 7 -0.00 -0.00 -0.01 0.11 0.09 -0.00 0.02 -0.25 0.00 3 6 -0.00 -0.00 0.00 0.05 0.11 -0.00 -0.04 -0.12 0.00 4 6 0.00 -0.00 -0.05 -0.03 0.01 -0.00 0.03 0.06 -0.00 5 6 0.00 0.00 0.03 -0.07 -0.06 0.00 0.01 0.06 -0.00 6 8 0.00 0.00 0.01 -0.05 -0.06 0.00 0.24 0.05 -0.00 7 8 0.00 0.00 0.12 -0.12 -0.08 0.00 -0.10 -0.06 0.00 8 6 0.00 -0.00 -0.10 -0.18 0.00 -0.00 -0.15 -0.01 0.00 9 6 0.00 -0.00 -0.01 -0.14 0.07 -0.00 -0.10 0.07 -0.00 10 1 0.00 0.00 0.55 -0.16 0.10 -0.00 -0.13 0.14 -0.00 11 1 -0.38 -0.24 -0.22 -0.12 0.06 -0.00 -0.06 0.07 0.00 12 1 0.38 0.24 -0.22 -0.12 0.06 0.00 -0.06 0.07 -0.00 13 1 -0.08 -0.14 -0.20 -0.23 0.01 0.00 -0.19 0.00 0.01 14 1 0.08 0.13 -0.21 -0.23 0.01 -0.00 -0.19 0.00 -0.01 15 1 0.00 -0.00 -0.13 -0.13 0.00 -0.00 0.16 0.07 -0.00 16 1 -0.00 0.00 0.11 0.09 0.11 -0.00 -0.22 -0.13 0.00 17 6 -0.02 -0.01 -0.00 0.21 -0.03 -0.07 0.03 0.07 0.05 18 1 -0.01 -0.01 -0.01 0.19 -0.04 -0.22 0.10 0.11 0.38 19 1 -0.04 -0.03 -0.01 0.32 -0.10 0.02 0.03 0.30 -0.02 20 1 -0.03 0.00 0.03 0.23 -0.06 -0.13 -0.00 0.12 -0.11 21 1 0.03 -0.00 0.03 0.23 -0.06 0.13 -0.00 0.12 0.11 22 1 0.04 0.03 -0.01 0.32 -0.10 -0.02 0.02 0.30 0.02 23 1 0.01 0.01 -0.01 0.19 -0.04 0.22 0.10 0.11 -0.38 13 14 15 A A A Frequencies -- 383.3870 424.1201 451.9660 Red. masses -- 3.1153 2.6448 2.7992 Frc consts -- 0.2698 0.2803 0.3369 IR Inten -- 2.8863 0.4902 0.5353 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.03 0.13 0.03 -0.08 -0.02 -0.01 -0.17 2 7 -0.01 -0.09 0.00 -0.00 -0.00 -0.13 0.20 -0.01 -0.00 3 6 -0.08 0.00 -0.00 -0.00 0.00 0.20 0.11 0.09 0.00 4 6 -0.05 0.07 -0.00 0.00 0.00 0.15 0.05 0.02 0.00 5 6 -0.07 0.08 -0.00 -0.00 0.00 0.08 -0.02 -0.00 0.00 6 8 -0.14 0.09 -0.00 0.00 0.00 -0.06 -0.11 0.01 -0.00 7 8 -0.09 -0.01 0.00 -0.00 -0.00 -0.06 -0.05 -0.03 0.00 8 6 0.02 -0.19 0.00 -0.00 -0.00 0.01 -0.06 -0.06 0.00 9 6 0.23 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 10 1 0.09 0.29 -0.00 -0.00 0.00 -0.02 -0.04 0.11 -0.00 11 1 0.46 -0.06 0.01 0.02 0.01 0.01 0.08 -0.00 0.00 12 1 0.46 -0.06 -0.01 -0.02 -0.01 0.01 0.08 -0.00 -0.00 13 1 0.05 -0.18 0.01 0.04 0.04 0.05 -0.07 -0.06 0.00 14 1 0.05 -0.18 -0.01 -0.04 -0.04 0.05 -0.07 -0.06 -0.00 15 1 -0.03 0.07 -0.00 0.00 -0.00 -0.21 -0.01 0.02 -0.00 16 1 -0.18 -0.00 -0.00 -0.00 0.00 0.68 0.11 0.09 0.00 17 6 0.07 0.02 -0.03 -0.13 -0.03 -0.08 -0.02 -0.01 0.17 18 1 0.12 0.04 0.06 -0.18 -0.04 -0.09 -0.02 -0.00 0.27 19 1 0.16 0.11 0.00 -0.27 -0.08 -0.15 -0.31 -0.04 -0.01 20 1 0.06 0.05 -0.19 -0.12 -0.05 0.11 -0.05 0.04 0.47 21 1 0.06 0.05 0.19 0.12 0.05 0.11 -0.05 0.04 -0.47 22 1 0.16 0.11 -0.00 0.27 0.08 -0.15 -0.31 -0.04 0.01 23 1 0.12 0.04 -0.06 0.18 0.04 -0.09 -0.02 -0.00 -0.27 16 17 18 A A A Frequencies -- 509.6378 745.6585 758.1610 Red. masses -- 3.5695 6.4717 5.2450 Frc consts -- 0.5462 2.1201 1.7763 IR Inten -- 8.0236 10.9788 11.7049 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.09 -0.02 -0.13 -0.04 0.01 0.05 2 7 0.04 -0.17 0.00 0.04 0.09 -0.00 -0.00 0.00 0.02 3 6 -0.14 0.18 -0.00 -0.08 -0.02 0.00 -0.00 -0.00 -0.19 4 6 -0.15 0.15 -0.00 -0.27 -0.27 0.00 -0.00 -0.00 -0.08 5 6 0.01 -0.13 0.00 -0.23 -0.02 -0.00 -0.00 0.00 0.53 6 8 -0.06 -0.13 0.00 0.24 -0.05 0.00 0.00 -0.00 -0.15 7 8 0.11 -0.01 0.00 -0.15 0.27 -0.00 -0.00 -0.00 -0.11 8 6 0.12 0.12 -0.00 0.06 0.06 -0.00 0.00 -0.00 -0.04 9 6 -0.01 -0.01 0.00 0.09 -0.07 0.00 0.00 -0.00 -0.00 10 1 0.10 -0.24 0.00 0.05 0.03 -0.00 0.00 0.00 0.05 11 1 -0.17 0.00 -0.01 0.19 -0.07 0.01 -0.07 0.10 0.06 12 1 -0.17 0.00 0.01 0.19 -0.07 -0.01 0.07 -0.10 0.06 13 1 0.10 0.10 -0.01 0.19 0.04 0.00 0.02 0.20 0.11 14 1 0.10 0.10 0.01 0.19 0.04 -0.00 -0.02 -0.20 0.11 15 1 -0.45 0.13 -0.00 -0.37 -0.27 0.00 -0.00 -0.00 -0.63 16 1 -0.41 0.16 0.00 0.12 -0.01 -0.00 0.00 0.00 0.14 17 6 0.05 0.01 0.04 0.09 -0.01 0.13 0.04 -0.01 0.05 18 1 0.18 0.05 0.21 0.04 -0.02 0.11 0.09 0.01 0.04 19 1 0.02 0.08 0.00 0.04 -0.03 0.11 0.10 0.01 0.09 20 1 -0.02 0.12 -0.04 0.10 -0.03 0.22 0.02 0.02 -0.05 21 1 -0.02 0.12 0.04 0.10 -0.03 -0.22 -0.02 -0.02 -0.05 22 1 0.02 0.08 -0.00 0.04 -0.03 -0.11 -0.10 -0.01 0.09 23 1 0.18 0.05 -0.21 0.04 -0.02 -0.11 -0.09 -0.01 0.04 19 20 21 A A A Frequencies -- 813.1937 864.0022 901.0851 Red. masses -- 1.1166 3.2129 3.2525 Frc consts -- 0.4351 1.4131 1.5560 IR Inten -- 0.1851 4.6642 11.3762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.07 0.01 0.13 0.07 -0.02 -0.15 2 7 0.00 0.00 -0.00 0.07 -0.11 0.00 -0.13 0.10 -0.00 3 6 -0.00 0.00 0.01 0.09 0.11 -0.00 -0.10 -0.08 -0.00 4 6 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 -0.01 0.05 0.00 5 6 -0.00 -0.00 -0.03 0.03 -0.07 0.00 0.11 -0.01 -0.00 6 8 0.00 0.00 0.01 0.03 -0.10 0.00 -0.03 -0.02 0.00 7 8 0.00 0.00 0.03 0.04 0.22 -0.00 0.16 0.06 -0.00 8 6 -0.00 -0.00 -0.07 -0.09 -0.10 0.00 -0.05 -0.13 0.00 9 6 -0.00 -0.00 -0.04 -0.10 -0.03 0.00 -0.15 0.03 -0.00 10 1 0.00 0.00 0.18 -0.34 0.53 -0.00 -0.37 0.51 -0.00 11 1 -0.26 0.35 0.18 0.28 -0.03 0.04 0.16 0.04 0.03 12 1 0.26 -0.34 0.19 0.28 -0.03 -0.04 0.16 0.04 -0.03 13 1 -0.17 0.42 0.23 0.13 -0.10 0.01 0.13 -0.13 0.00 14 1 0.17 -0.42 0.23 0.13 -0.10 -0.01 0.13 -0.13 -0.00 15 1 -0.00 0.00 0.06 -0.17 -0.03 0.00 0.02 0.05 -0.00 16 1 0.00 -0.00 -0.02 0.08 0.11 -0.00 -0.21 -0.08 0.00 17 6 -0.00 0.00 -0.00 -0.07 0.01 -0.13 0.07 -0.02 0.15 18 1 -0.01 -0.00 -0.00 -0.02 0.02 -0.01 0.05 -0.02 0.02 19 1 -0.01 -0.00 -0.01 -0.12 0.06 -0.18 0.19 -0.07 0.25 20 1 -0.00 -0.00 0.00 -0.09 0.05 -0.12 0.08 -0.04 0.05 21 1 0.00 0.00 0.00 -0.09 0.05 0.12 0.08 -0.04 -0.05 22 1 0.01 0.00 -0.01 -0.12 0.06 0.18 0.19 -0.07 -0.25 23 1 0.01 0.00 -0.00 -0.02 0.02 0.01 0.05 -0.02 -0.02 22 23 24 A A A Frequencies -- 919.1300 991.2671 995.4809 Red. masses -- 2.0158 4.2512 1.1791 Frc consts -- 1.0034 2.4612 0.6884 IR Inten -- 6.0211 9.1205 30.2539 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.01 0.01 -0.04 0.00 0.01 0.01 2 7 -0.00 0.00 0.02 -0.06 0.04 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.16 0.01 -0.09 -0.00 -0.00 -0.00 -0.12 4 6 -0.00 -0.00 -0.21 0.18 0.25 -0.00 -0.00 -0.00 -0.01 5 6 0.00 0.00 0.13 -0.03 -0.12 0.00 0.00 0.00 -0.01 6 8 -0.00 -0.00 -0.03 -0.01 -0.21 0.00 0.00 0.00 0.00 7 8 0.00 -0.00 -0.02 -0.12 0.15 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.11 0.11 -0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 0.13 -0.11 0.00 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.01 0.17 -0.19 0.00 -0.00 0.00 0.00 11 1 0.01 -0.01 -0.01 0.13 -0.14 -0.01 -0.00 0.00 0.00 12 1 -0.01 0.01 -0.01 0.13 -0.14 0.01 0.00 -0.00 0.00 13 1 0.01 -0.00 -0.00 -0.15 0.13 0.01 -0.00 -0.00 -0.00 14 1 -0.01 0.00 -0.00 -0.15 0.13 -0.01 0.01 0.00 -0.00 15 1 0.00 0.00 0.89 0.58 0.29 0.00 -0.00 0.00 0.57 16 1 -0.00 -0.00 -0.30 -0.18 -0.09 0.00 0.00 0.00 0.80 17 6 -0.02 0.01 -0.04 0.01 0.01 0.04 -0.00 -0.01 0.01 18 1 -0.06 -0.00 -0.04 -0.03 -0.01 -0.06 0.05 0.01 0.02 19 1 -0.06 -0.01 -0.05 0.07 -0.05 0.10 0.05 0.01 0.04 20 1 -0.00 -0.02 0.04 0.04 -0.04 0.01 -0.02 0.03 -0.06 21 1 0.00 0.02 0.04 0.04 -0.04 -0.01 0.02 -0.03 -0.06 22 1 0.06 0.01 -0.05 0.07 -0.05 -0.10 -0.05 -0.01 0.04 23 1 0.06 0.00 -0.04 -0.03 -0.01 0.06 -0.05 -0.01 0.02 25 26 27 A A A Frequencies -- 1039.3456 1050.9071 1058.9195 Red. masses -- 2.4078 1.7709 2.6671 Frc consts -- 1.5325 1.1523 1.7621 IR Inten -- 6.9072 21.6346 228.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.06 0.14 -0.02 -0.05 -0.04 -0.05 -0.07 2 7 0.10 0.03 0.00 -0.00 0.00 0.14 -0.11 -0.03 0.00 3 6 -0.07 -0.12 0.00 -0.00 -0.00 0.01 0.13 0.11 -0.00 4 6 0.00 0.09 -0.00 -0.00 0.00 0.01 0.07 0.00 -0.00 5 6 -0.09 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 6 8 0.00 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.00 7 8 -0.07 -0.05 0.00 0.00 0.00 0.00 -0.16 -0.03 0.00 8 6 0.20 -0.01 0.00 -0.00 0.00 -0.00 0.20 0.01 -0.00 9 6 -0.11 0.06 -0.00 0.00 -0.00 0.00 -0.07 0.05 -0.00 10 1 -0.21 0.29 -0.00 0.00 -0.00 -0.00 -0.13 0.18 -0.00 11 1 0.03 0.10 0.04 0.00 -0.00 -0.00 0.00 0.09 0.03 12 1 0.03 0.10 -0.04 -0.00 0.00 -0.00 0.00 0.09 -0.03 13 1 0.32 -0.07 -0.02 0.00 0.00 0.00 0.23 -0.05 -0.03 14 1 0.32 -0.07 0.02 -0.00 -0.00 0.00 0.23 -0.05 0.03 15 1 0.26 0.12 -0.00 0.00 -0.00 -0.09 0.12 0.01 0.00 16 1 -0.19 -0.12 -0.00 -0.00 -0.00 -0.05 0.30 0.12 0.00 17 6 0.02 0.04 -0.06 -0.14 0.02 -0.05 -0.04 -0.05 0.07 18 1 -0.17 -0.02 -0.08 0.07 0.05 -0.25 0.19 0.02 0.07 19 1 -0.17 -0.03 -0.17 0.30 -0.05 0.27 0.21 0.03 0.21 20 1 0.12 -0.10 0.27 -0.15 0.05 -0.45 -0.15 0.11 -0.34 21 1 0.12 -0.10 -0.27 0.16 -0.05 -0.45 -0.15 0.12 0.34 22 1 -0.17 -0.02 0.17 -0.30 0.05 0.26 0.21 0.03 -0.21 23 1 -0.17 -0.02 0.08 -0.07 -0.05 -0.25 0.19 0.02 -0.07 28 29 30 A A A Frequencies -- 1114.6649 1135.9738 1170.3172 Red. masses -- 1.2538 2.1861 1.7035 Frc consts -- 0.9178 1.6621 1.3747 IR Inten -- 5.2916 5.7162 216.7664 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.03 -0.00 -0.00 0.00 0.01 -0.07 0.02 2 7 -0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.08 -0.00 3 6 0.00 0.00 0.02 0.00 0.00 -0.00 -0.03 0.02 -0.00 4 6 0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.02 0.01 -0.00 5 6 0.00 0.00 0.00 0.01 0.01 -0.00 -0.15 0.02 -0.00 6 8 -0.00 0.00 -0.00 -0.01 0.05 -0.00 0.02 -0.02 0.00 7 8 -0.00 0.00 -0.00 0.01 -0.11 0.00 0.10 -0.02 0.00 8 6 0.00 -0.00 -0.00 -0.01 0.22 -0.00 -0.04 -0.01 -0.00 9 6 0.00 0.00 0.00 -0.05 -0.19 0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 -0.29 0.39 -0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 0.50 -0.15 0.08 -0.01 -0.01 -0.01 12 1 -0.00 0.00 -0.00 0.50 -0.15 -0.08 -0.01 -0.01 0.01 13 1 0.00 0.00 0.00 -0.02 0.21 -0.02 0.07 -0.00 0.01 14 1 -0.00 -0.00 0.00 -0.02 0.21 0.01 0.07 -0.00 -0.01 15 1 -0.00 -0.00 -0.02 -0.04 -0.02 0.00 0.62 0.06 -0.00 16 1 0.00 -0.00 -0.05 0.04 0.00 0.00 0.23 0.05 -0.00 17 6 -0.01 -0.09 -0.03 -0.00 -0.00 -0.00 0.01 -0.07 -0.02 18 1 0.26 0.01 0.44 0.01 0.00 0.02 0.19 0.01 0.31 19 1 -0.09 0.25 -0.18 -0.00 0.01 -0.01 -0.07 0.17 -0.15 20 1 -0.22 0.22 -0.18 -0.01 0.01 -0.01 -0.15 0.17 -0.09 21 1 0.22 -0.22 -0.18 -0.01 0.01 0.01 -0.15 0.17 0.09 22 1 0.09 -0.25 -0.18 -0.00 0.01 0.01 -0.07 0.17 0.15 23 1 -0.26 -0.01 0.44 0.01 0.00 -0.02 0.19 0.00 -0.31 31 32 33 A A A Frequencies -- 1178.0030 1194.5389 1198.0872 Red. masses -- 1.5506 2.0461 2.9362 Frc consts -- 1.2678 1.7202 2.4832 IR Inten -- 3.0184 238.6855 15.8601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.04 -0.08 0.04 -0.02 -0.06 -0.16 2 7 -0.00 0.00 0.00 -0.02 0.12 -0.00 -0.00 0.00 0.31 3 6 -0.00 -0.00 -0.00 -0.03 -0.08 0.00 -0.00 -0.00 -0.09 4 6 -0.00 0.00 0.00 0.01 0.02 -0.00 0.00 0.00 0.02 5 6 -0.00 0.00 0.01 0.18 -0.03 0.00 0.00 -0.00 0.01 6 8 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 7 8 0.00 -0.00 -0.05 -0.10 0.03 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.17 0.03 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.25 0.01 -0.01 0.00 0.00 -0.00 -0.00 11 1 -0.21 0.34 0.11 -0.00 0.01 0.00 0.00 -0.01 -0.00 12 1 0.21 -0.33 0.11 -0.00 0.01 -0.00 -0.00 0.01 -0.00 13 1 -0.30 -0.41 -0.14 -0.09 -0.00 -0.00 0.00 0.01 0.00 14 1 0.30 0.41 -0.14 -0.09 -0.00 0.00 -0.00 -0.01 0.00 15 1 0.00 -0.00 -0.01 -0.44 -0.02 0.00 -0.00 -0.00 -0.11 16 1 0.00 0.00 -0.00 -0.12 -0.07 -0.00 -0.00 -0.00 0.14 17 6 0.00 0.00 -0.00 0.04 -0.08 -0.04 0.02 0.06 -0.16 18 1 -0.00 -0.00 0.00 0.14 -0.01 0.36 -0.26 -0.02 0.05 19 1 -0.00 0.00 -0.00 -0.17 0.21 -0.26 -0.30 -0.01 -0.33 20 1 0.00 -0.00 0.00 -0.13 0.18 0.02 0.08 -0.03 0.36 21 1 -0.00 0.00 0.00 -0.13 0.18 -0.02 -0.09 0.04 0.36 22 1 0.00 -0.00 -0.00 -0.17 0.21 0.27 0.29 0.01 -0.33 23 1 0.00 0.00 0.00 0.14 -0.01 -0.36 0.26 0.02 0.04 34 35 36 A A A Frequencies -- 1296.1038 1297.4750 1323.8951 Red. masses -- 1.1003 2.1409 2.2102 Frc consts -- 1.0890 2.1234 2.2824 IR Inten -- 0.9263 68.5899 171.2090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 -0.02 -0.02 -0.05 0.01 -0.00 2 7 0.00 0.00 -0.00 0.19 0.09 -0.00 0.13 0.01 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.12 0.00 -0.13 0.04 -0.00 4 6 0.00 0.00 0.00 0.02 0.05 -0.00 -0.11 -0.08 0.00 5 6 -0.00 0.00 0.00 -0.07 0.01 -0.00 0.19 -0.03 0.00 6 8 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 7 8 0.00 -0.00 -0.03 0.03 -0.01 0.00 -0.06 0.03 -0.00 8 6 -0.00 -0.00 -0.02 -0.02 0.00 0.00 0.05 -0.01 0.00 9 6 0.00 0.00 0.08 0.00 0.00 -0.00 -0.01 -0.01 0.00 10 1 -0.00 -0.00 -0.11 0.01 -0.00 0.00 -0.03 0.03 -0.00 11 1 0.12 -0.20 -0.05 -0.01 -0.01 -0.01 0.01 0.03 0.02 12 1 -0.12 0.20 -0.05 -0.01 -0.01 0.01 0.01 0.03 -0.02 13 1 -0.66 0.07 -0.01 0.08 -0.00 -0.00 -0.27 0.02 0.01 14 1 0.66 -0.07 -0.01 0.08 -0.00 0.00 -0.27 0.02 -0.01 15 1 -0.00 -0.00 -0.00 -0.42 0.02 -0.00 0.80 -0.03 -0.00 16 1 -0.00 -0.00 -0.00 -0.30 -0.13 0.00 0.02 0.06 -0.00 17 6 -0.00 -0.00 0.00 -0.11 -0.02 0.02 -0.05 0.01 0.00 18 1 0.00 0.00 -0.00 0.25 0.06 -0.12 0.11 0.04 -0.08 19 1 0.00 0.00 0.00 0.22 0.08 0.21 0.11 0.02 0.11 20 1 -0.00 0.00 -0.00 -0.12 0.01 -0.33 -0.01 -0.04 -0.09 21 1 0.00 -0.00 -0.00 -0.12 0.01 0.33 -0.01 -0.04 0.09 22 1 -0.00 -0.00 0.00 0.22 0.08 -0.21 0.11 0.02 -0.11 23 1 -0.00 -0.00 -0.00 0.25 0.06 0.12 0.11 0.04 0.08 37 38 39 A A A Frequencies -- 1331.8001 1399.5934 1425.4767 Red. masses -- 1.3011 1.3276 1.3781 Frc consts -- 1.3597 1.5323 1.6498 IR Inten -- 2.2724 3.6747 5.3819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 7 0.02 -0.03 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 3 6 -0.03 -0.08 0.00 -0.03 0.01 -0.00 -0.02 0.01 -0.00 4 6 -0.07 0.11 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 5 6 0.03 -0.01 0.00 0.07 0.00 -0.00 0.05 0.00 -0.00 6 8 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 7 8 0.01 0.01 -0.00 -0.03 -0.02 0.00 -0.02 -0.02 0.00 8 6 -0.00 -0.00 0.00 -0.11 0.04 -0.00 -0.08 0.05 -0.00 9 6 0.00 -0.00 0.00 -0.03 0.07 -0.00 0.12 -0.08 0.00 10 1 -0.00 0.01 -0.00 0.18 -0.37 0.00 -0.15 0.49 -0.00 11 1 -0.01 0.00 0.00 0.21 -0.19 -0.15 -0.45 0.14 0.09 12 1 -0.01 0.00 -0.00 0.21 -0.19 0.15 -0.45 0.14 -0.09 13 1 -0.02 -0.00 0.00 0.52 -0.12 -0.07 0.34 -0.07 -0.05 14 1 -0.02 -0.00 -0.00 0.52 -0.12 0.07 0.34 -0.07 0.05 15 1 -0.20 0.10 -0.00 0.10 -0.01 0.00 0.06 -0.01 0.00 16 1 0.95 -0.03 0.00 0.03 0.02 -0.00 0.01 0.01 -0.00 17 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 0.03 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 19 1 0.03 -0.03 0.04 0.01 -0.00 0.01 0.01 0.00 0.01 20 1 0.03 -0.04 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 21 1 0.03 -0.04 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 22 1 0.03 -0.04 -0.04 0.01 -0.00 -0.01 0.01 0.00 -0.01 23 1 0.03 0.01 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 40 41 42 A A A Frequencies -- 1438.9543 1465.1145 1483.9434 Red. masses -- 1.1470 1.1898 1.0428 Frc consts -- 1.3993 1.5047 1.3530 IR Inten -- 0.1103 5.6008 10.2503 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.06 -0.04 0.00 0.07 -0.01 0.04 -0.01 2 7 0.00 -0.00 -0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.01 3 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 6 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.04 0.02 -0.00 -0.00 -0.00 -0.00 17 6 -0.04 0.01 -0.06 -0.04 0.00 -0.07 0.01 -0.04 -0.01 18 1 0.21 0.08 0.32 0.15 0.08 0.32 -0.20 -0.08 -0.21 19 1 0.33 -0.07 0.22 0.36 -0.06 0.22 0.27 0.32 0.06 20 1 0.09 -0.16 0.38 0.04 -0.10 0.41 -0.21 0.32 0.29 21 1 -0.09 0.16 0.38 0.04 -0.11 -0.41 0.21 -0.31 0.29 22 1 -0.33 0.07 0.22 0.36 -0.06 -0.22 -0.27 -0.32 0.06 23 1 -0.21 -0.08 0.32 0.15 0.07 -0.32 0.20 0.08 -0.21 43 44 45 A A A Frequencies -- 1487.3811 1493.3393 1496.0449 Red. masses -- 1.0386 1.0458 1.0462 Frc consts -- 1.3537 1.3741 1.3796 IR Inten -- 7.1325 1.9081 19.1662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.03 -0.01 -0.02 0.01 -0.03 0.00 2 7 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.71 0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.49 0.04 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.49 -0.04 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.01 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 14 1 0.01 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 17 6 -0.00 -0.00 -0.00 0.03 0.01 -0.02 0.01 -0.03 -0.00 18 1 0.00 0.00 -0.00 -0.38 -0.08 0.31 -0.25 -0.10 -0.23 19 1 0.00 0.00 -0.00 0.08 -0.36 0.14 0.25 0.29 0.06 20 1 0.00 -0.00 0.00 -0.13 0.23 -0.12 -0.23 0.34 0.23 21 1 -0.00 0.00 0.00 0.13 -0.24 -0.12 -0.23 0.34 -0.23 22 1 -0.00 -0.00 -0.00 -0.08 0.36 0.14 0.25 0.30 -0.06 23 1 -0.00 -0.00 -0.00 0.39 0.08 0.31 -0.25 -0.10 0.23 46 47 48 A A A Frequencies -- 1498.4597 1510.0886 1517.3048 Red. masses -- 1.0478 1.0574 1.0829 Frc consts -- 1.3862 1.4207 1.4689 IR Inten -- 2.7289 10.7747 6.9307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 -0.00 2 7 -0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 4 6 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 6 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 8 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 8 6 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.03 -0.07 0.00 9 6 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 10 1 0.10 -0.27 0.00 0.00 -0.00 0.00 0.06 -0.17 0.00 11 1 0.15 0.43 0.34 0.00 0.01 0.00 0.07 0.26 0.20 12 1 0.15 0.43 -0.34 0.00 0.01 -0.00 0.07 0.26 -0.20 13 1 -0.02 -0.29 -0.22 0.00 0.01 0.01 0.19 0.44 0.36 14 1 -0.02 -0.29 0.22 0.00 0.01 -0.01 0.19 0.44 -0.37 15 1 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 16 1 -0.00 -0.00 0.00 0.03 0.02 -0.00 0.01 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.37 0.07 -0.29 -0.01 -0.00 -0.00 19 1 0.00 -0.00 0.00 -0.06 0.39 -0.14 -0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 0.13 -0.22 0.19 -0.00 0.01 -0.01 21 1 0.00 -0.00 -0.00 0.13 -0.22 -0.19 -0.00 0.01 0.01 22 1 0.00 -0.00 -0.00 -0.06 0.39 0.14 -0.00 -0.00 -0.00 23 1 0.00 0.00 -0.00 0.36 0.07 0.29 -0.01 -0.00 0.00 49 50 51 A A A Frequencies -- 1707.1072 1758.9749 2928.6422 Red. masses -- 6.5847 10.1702 1.0596 Frc consts -- 11.3060 18.5395 5.3545 IR Inten -- 215.8745 207.6554 39.8364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.02 0.01 0.00 -0.00 0.02 -0.05 -0.01 2 7 -0.05 0.01 -0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 3 6 0.46 -0.12 0.00 -0.19 0.06 -0.00 -0.00 0.00 -0.00 4 6 -0.45 0.11 -0.00 0.15 -0.12 0.00 0.00 0.00 0.00 5 6 0.09 0.18 -0.00 0.08 0.69 -0.00 -0.00 -0.00 0.00 6 8 -0.02 -0.12 0.00 -0.04 -0.44 0.00 0.00 0.00 0.00 7 8 0.01 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.00 8 6 -0.01 0.00 -0.00 0.02 0.02 -0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 -0.00 -0.03 0.05 -0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.01 -0.00 0.02 -0.02 -0.01 0.00 0.00 -0.00 12 1 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.00 -0.00 -0.00 13 1 -0.01 0.01 0.00 -0.12 0.02 -0.03 0.00 0.00 -0.00 14 1 -0.01 0.01 -0.00 -0.12 0.02 0.03 -0.00 -0.00 -0.00 15 1 0.34 0.22 -0.00 -0.31 -0.18 0.00 -0.00 -0.00 -0.00 16 1 -0.49 -0.24 0.00 0.23 0.14 -0.00 0.00 -0.00 -0.00 17 6 -0.02 -0.00 -0.02 0.01 0.00 0.00 -0.02 0.05 -0.01 18 1 0.05 0.04 0.07 -0.01 -0.01 -0.02 0.17 -0.66 0.03 19 1 0.04 -0.01 0.01 -0.02 0.00 -0.01 -0.06 0.04 0.09 20 1 0.02 -0.06 0.06 0.01 0.00 -0.00 0.10 0.08 0.00 21 1 0.02 -0.06 -0.06 0.01 0.00 0.00 -0.10 -0.08 0.00 22 1 0.04 -0.01 -0.01 -0.02 0.00 0.01 0.06 -0.04 0.09 23 1 0.05 0.04 -0.07 -0.01 -0.01 0.02 -0.17 0.66 0.03 52 53 54 A A A Frequencies -- 2935.3861 3035.4563 3049.0301 Red. masses -- 1.0601 1.0349 1.0858 Frc consts -- 5.3816 5.6181 5.9471 IR Inten -- 133.5992 19.6238 16.3185 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 2 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.08 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 9 6 0.00 0.00 -0.00 -0.04 0.03 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 0.54 0.26 -0.00 0.02 0.01 -0.00 11 1 -0.00 0.00 -0.00 -0.05 -0.32 0.46 0.00 0.01 -0.01 12 1 -0.00 0.00 0.00 -0.05 -0.32 -0.46 0.00 0.01 0.01 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.09 0.14 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.10 -0.14 15 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.01 -0.03 0.00 0.00 0.00 -0.00 -0.06 0.96 -0.00 17 6 0.01 -0.05 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 18 1 -0.17 0.67 -0.04 -0.00 0.00 -0.00 -0.01 0.03 -0.01 19 1 0.06 -0.04 -0.08 -0.00 0.00 0.00 -0.02 0.01 0.04 20 1 -0.08 -0.07 -0.00 0.00 0.00 -0.00 0.04 0.02 -0.00 21 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.04 0.02 0.00 22 1 0.06 -0.04 0.08 -0.00 0.00 -0.00 -0.02 0.01 -0.04 23 1 -0.17 0.66 0.04 -0.00 0.00 0.00 -0.01 0.03 0.01 55 56 57 A A A Frequencies -- 3050.2149 3064.2240 3065.4608 Red. masses -- 1.0595 1.0724 1.0713 Frc consts -- 5.8079 5.9326 5.9312 IR Inten -- 23.2148 15.3554 34.1344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 0.04 -0.02 -0.02 -0.04 0.03 2 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 0.06 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.10 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.03 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 0.03 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.04 -0.38 0.56 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.04 -0.38 -0.56 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 0.01 -0.23 0.00 0.00 -0.00 0.00 0.01 -0.09 0.00 17 6 0.00 0.00 0.00 -0.02 -0.05 -0.02 -0.02 -0.04 -0.03 18 1 0.00 -0.01 0.00 -0.04 0.14 -0.01 -0.03 0.12 -0.01 19 1 0.01 -0.00 -0.01 -0.22 0.09 0.32 -0.22 0.09 0.32 20 1 -0.01 -0.01 0.00 0.48 0.31 -0.02 0.47 0.30 -0.01 21 1 -0.01 -0.01 -0.00 -0.47 -0.30 -0.02 0.48 0.31 0.01 22 1 0.01 -0.00 0.01 0.22 -0.09 0.31 -0.22 0.09 -0.33 23 1 0.00 -0.01 -0.00 0.04 -0.13 -0.01 -0.03 0.12 0.01 58 59 60 A A A Frequencies -- 3082.5157 3099.6442 3108.4186 Red. masses -- 1.1069 1.1006 1.1035 Frc consts -- 6.1967 6.2299 6.2820 IR Inten -- 1.7612 25.2126 12.1137 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 -0.05 -0.00 -0.04 2 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.08 -0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.05 -0.06 -0.07 0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 0.01 0.72 0.32 -0.00 -0.00 -0.00 0.00 11 1 0.04 0.22 -0.30 0.02 0.23 -0.35 0.00 0.01 -0.01 12 1 -0.04 -0.22 -0.30 0.02 0.23 0.35 -0.00 -0.01 -0.01 13 1 -0.03 -0.35 0.48 0.01 0.06 -0.08 0.00 0.00 -0.00 14 1 0.03 0.35 0.48 0.01 0.06 0.08 -0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.00 -0.04 18 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.31 0.15 0.46 20 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.33 -0.23 0.00 21 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.33 0.23 0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.31 -0.15 0.47 23 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01 61 62 63 A A A Frequencies -- 3110.1767 3110.7603 3195.4645 Red. masses -- 1.1037 1.1055 1.0915 Frc consts -- 6.2901 6.3028 6.5667 IR Inten -- 25.7775 36.7705 1.7535 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.09 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.00 -0.00 0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.00 -0.00 0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 -0.05 -0.35 0.48 0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 0.05 0.35 0.48 0.00 0.00 0.00 13 1 0.00 0.00 -0.00 -0.02 -0.22 0.30 0.00 0.00 -0.00 14 1 0.00 0.00 0.00 0.02 0.22 0.30 0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.99 -0.00 16 1 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 17 6 0.05 0.01 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 18 1 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.31 0.15 0.46 -0.00 0.00 0.01 0.00 -0.00 -0.00 20 1 -0.34 -0.23 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 1 -0.34 -0.23 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 1 -0.31 0.15 -0.46 0.00 -0.00 0.01 0.00 -0.00 0.00 23 1 0.01 0.02 0.01 -0.00 -0.00 -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 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 143.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 460.405479 3959.110483 4039.147057 X 0.999972 -0.007550 0.000010 Y 0.007550 0.999971 0.000590 Z -0.000014 -0.000590 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18813 0.02188 0.02144 Rotational constants (GHZ): 3.91990 0.45585 0.44681 1 imaginary frequencies ignored. Zero-point vibrational energy 512728.7 (Joules/Mol) 122.54509 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.81 106.64 130.02 140.52 262.54 (Kelvin) 284.51 340.90 366.01 382.08 401.89 486.99 551.61 610.21 650.28 733.26 1072.84 1090.82 1170.00 1243.11 1296.46 1322.42 1426.21 1432.27 1495.39 1512.02 1523.55 1603.75 1634.41 1683.83 1694.88 1718.68 1723.78 1864.80 1866.78 1904.79 1916.16 2013.70 2050.94 2070.33 2107.97 2135.06 2140.01 2148.58 2152.47 2155.95 2172.68 2183.06 2456.15 2530.77 4213.66 4223.37 4367.34 4386.87 4388.58 4408.73 4410.51 4435.05 4459.70 4472.32 4474.85 4475.69 4597.56 Zero-point correction= 0.195288 (Hartree/Particle) Thermal correction to Energy= 0.206588 Thermal correction to Enthalpy= 0.207532 Thermal correction to Gibbs Free Energy= 0.157455 Sum of electronic and zero-point Energies= -479.709785 Sum of electronic and thermal Energies= -479.698485 Sum of electronic and thermal Enthalpies= -479.697541 Sum of electronic and thermal Free Energies= -479.747618 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.636 39.906 105.396 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.786 Rotational 0.889 2.981 30.377 Vibrational 127.858 33.945 34.233 Vibration 1 0.594 1.981 5.250 Vibration 2 0.599 1.966 4.041 Vibration 3 0.602 1.956 3.652 Vibration 4 0.603 1.951 3.500 Vibration 5 0.630 1.864 2.303 Vibration 6 0.637 1.843 2.154 Vibration 7 0.656 1.784 1.826 Vibration 8 0.665 1.755 1.700 Vibration 9 0.671 1.736 1.625 Vibration 10 0.680 1.712 1.538 Vibration 11 0.719 1.599 1.219 Vibration 12 0.753 1.506 1.026 Vibration 13 0.786 1.418 0.878 Vibration 14 0.811 1.357 0.790 Vibration 15 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.376538D-72 -72.424192 -166.762864 Total V=0 0.252341D+18 17.401988 40.069557 Vib (Bot) 0.576183D-86 -86.239440 -198.573649 Vib (Bot) 1 0.514922D+01 0.711742 1.638846 Vib (Bot) 2 0.278114D+01 0.444222 1.022859 Vib (Bot) 3 0.227499D+01 0.356979 0.821974 Vib (Bot) 4 0.210219D+01 0.322672 0.742979 Vib (Bot) 5 0.109975D+01 0.041293 0.095080 Vib (Bot) 6 0.100922D+01 0.003984 0.009174 Vib (Bot) 7 0.828724D+00 -0.081590 -0.187868 Vib (Bot) 8 0.765597D+00 -0.116000 -0.267099 Vib (Bot) 9 0.729399D+00 -0.137035 -0.315534 Vib (Bot) 10 0.688555D+00 -0.162061 -0.373160 Vib (Bot) 11 0.549116D+00 -0.260336 -0.599446 Vib (Bot) 12 0.470480D+00 -0.327459 -0.754001 Vib (Bot) 13 0.412701D+00 -0.384364 -0.885032 Vib (Bot) 14 0.378819D+00 -0.421569 -0.970698 Vib (Bot) 15 0.319721D+00 -0.495229 -1.140307 Vib (V=0) 0.386135D+04 3.586739 8.258772 Vib (V=0) 1 0.567344D+01 0.753846 1.735796 Vib (V=0) 2 0.332572D+01 0.521886 1.201687 Vib (V=0) 3 0.282928D+01 0.451677 1.040024 Vib (V=0) 4 0.266083D+01 0.425017 0.978639 Vib (V=0) 5 0.170807D+01 0.232507 0.535367 Vib (V=0) 6 0.162628D+01 0.211197 0.486298 Vib (V=0) 7 0.146788D+01 0.166689 0.383816 Vib (V=0) 8 0.141441D+01 0.150574 0.346710 Vib (V=0) 9 0.138432D+01 0.141237 0.325209 Vib (V=0) 10 0.135095D+01 0.130638 0.300805 Vib (V=0) 11 0.124265D+01 0.094349 0.217246 Vib (V=0) 12 0.118655D+01 0.074286 0.171050 Vib (V=0) 13 0.114832D+01 0.060064 0.138302 Vib (V=0) 14 0.112730D+01 0.052039 0.119824 Vib (V=0) 15 0.109348D+01 0.038812 0.089367 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.672804D+08 7.827889 18.024380 Rotational 0.971314D+06 5.987359 13.786405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010260 0.000008892 -0.000017816 2 7 0.000014229 -0.000007105 0.000001777 3 6 0.000001461 -0.000010356 0.000021232 4 6 -0.000002078 0.000004190 0.000001338 5 6 0.000003110 -0.000001825 0.000000437 6 8 -0.000000485 -0.000002593 -0.000002902 7 8 -0.000002763 0.000007359 0.000000869 8 6 0.000003941 -0.000003318 0.000002108 9 6 -0.000002187 -0.000000785 -0.000001360 10 1 0.000000103 -0.000000958 -0.000000701 11 1 0.000000290 0.000000367 0.000000139 12 1 0.000000278 -0.000000112 0.000000112 13 1 -0.000000484 -0.000000329 -0.000000950 14 1 -0.000001492 -0.000000373 -0.000001179 15 1 -0.000000006 -0.000001275 -0.000001624 16 1 -0.000003657 0.000007328 -0.000007918 17 6 -0.000005387 -0.000005595 0.000011971 18 1 -0.000001060 0.000001643 0.000000517 19 1 0.000002130 0.000002599 -0.000002618 20 1 0.000004070 0.000004068 -0.000002851 21 1 0.000000724 0.000000337 -0.000002623 22 1 0.000001511 -0.000003404 0.000001230 23 1 -0.000001991 0.000001247 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021232 RMS 0.000005259 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019527 RMS 0.000003467 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00388 0.00234 0.00264 0.00392 0.00405 Eigenvalues --- 0.00438 0.02013 0.02166 0.02377 0.02838 Eigenvalues --- 0.03277 0.04341 0.04485 0.04657 0.06080 Eigenvalues --- 0.06134 0.06159 0.06183 0.06206 0.06972 Eigenvalues --- 0.09414 0.10148 0.11946 0.12191 0.12220 Eigenvalues --- 0.12421 0.13305 0.13408 0.13524 0.15062 Eigenvalues --- 0.16283 0.16460 0.16521 0.16667 0.17879 Eigenvalues --- 0.18110 0.19983 0.20531 0.23188 0.23856 Eigenvalues --- 0.25779 0.30050 0.30117 0.30284 0.32332 Eigenvalues --- 0.32756 0.32850 0.32987 0.33173 0.33476 Eigenvalues --- 0.33501 0.33508 0.33623 0.34337 0.34983 Eigenvalues --- 0.35072 0.35176 0.36092 0.36937 0.37424 Eigenvalues --- 0.43909 0.61430 0.83199 Eigenvectors required to have negative eigenvalues: D9 D7 D10 D8 D18 1 -0.50762 -0.50746 -0.48856 -0.48841 0.05134 D17 D20 D19 D22 D25 1 0.04276 0.03201 0.02343 0.01784 -0.01214 Angle between quadratic step and forces= 81.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043960 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76973 0.00002 0.00000 0.00005 0.00005 2.76978 R2 2.06250 -0.00000 0.00000 -0.00000 -0.00000 2.06250 R3 2.06006 -0.00000 0.00000 -0.00001 -0.00001 2.06005 R4 2.08479 -0.00000 0.00000 -0.00001 -0.00001 2.08479 R5 2.69135 -0.00000 0.00000 -0.00002 -0.00002 2.69133 R6 2.76980 0.00000 0.00000 -0.00002 -0.00002 2.76978 R7 2.51307 -0.00000 0.00000 0.00000 0.00000 2.51308 R8 2.06929 -0.00001 0.00000 -0.00002 -0.00002 2.06928 R9 2.79501 -0.00000 0.00000 -0.00001 -0.00001 2.79500 R10 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04539 R11 2.28628 0.00000 0.00000 0.00000 0.00000 2.28628 R12 2.55554 0.00000 0.00000 0.00001 0.00001 2.55555 R13 2.73314 -0.00000 0.00000 0.00000 0.00000 2.73314 R14 2.85928 -0.00000 0.00000 -0.00000 -0.00000 2.85928 R15 2.06249 -0.00000 0.00000 -0.00000 -0.00000 2.06249 R16 2.06249 -0.00000 0.00000 0.00000 0.00000 2.06249 R17 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R18 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.08479 -0.00000 0.00000 -0.00000 -0.00000 2.08479 R21 2.06005 -0.00000 0.00000 -0.00001 -0.00001 2.06005 R22 2.06251 -0.00000 0.00000 -0.00001 -0.00001 2.06250 A1 1.90179 0.00001 0.00000 0.00002 0.00002 1.90181 A2 1.91455 -0.00000 0.00000 -0.00002 -0.00002 1.91453 A3 1.96859 -0.00000 0.00000 -0.00000 -0.00000 1.96858 A4 1.89225 0.00000 0.00000 0.00003 0.00003 1.89227 A5 1.89101 -0.00000 0.00000 -0.00000 -0.00000 1.89101 A6 1.89413 -0.00000 0.00000 -0.00001 -0.00001 1.89412 A7 1.93169 0.00001 0.00000 0.00010 0.00010 1.93179 A8 1.93903 0.00000 0.00000 0.00007 0.00007 1.93909 A9 1.93173 -0.00000 0.00000 0.00006 0.00006 1.93179 A10 2.14257 -0.00001 0.00000 -0.00005 -0.00005 2.14252 A11 2.05739 0.00000 0.00000 0.00001 0.00001 2.05740 A12 2.08322 0.00001 0.00000 0.00005 0.00005 2.08327 A13 2.11253 0.00000 0.00000 0.00002 0.00002 2.11255 A14 2.10963 -0.00000 0.00000 -0.00003 -0.00003 2.10960 A15 2.06102 0.00000 0.00000 0.00001 0.00001 2.06103 A16 2.20045 -0.00000 0.00000 -0.00000 -0.00000 2.20044 A17 1.92872 -0.00000 0.00000 -0.00001 -0.00001 1.92871 A18 2.15402 0.00001 0.00000 0.00002 0.00002 2.15403 A19 2.02526 -0.00000 0.00000 -0.00002 -0.00002 2.02524 A20 1.87982 -0.00000 0.00000 -0.00002 -0.00002 1.87981 A21 1.89483 0.00000 0.00000 0.00000 0.00000 1.89483 A22 1.89484 -0.00000 0.00000 -0.00002 -0.00002 1.89483 A23 1.95665 0.00000 0.00000 0.00001 0.00001 1.95666 A24 1.95665 0.00000 0.00000 0.00001 0.00001 1.95666 A25 1.87947 -0.00000 0.00000 0.00001 0.00001 1.87948 A26 1.91357 -0.00000 0.00000 -0.00000 -0.00000 1.91357 A27 1.93834 0.00000 0.00000 0.00000 0.00000 1.93835 A28 1.93835 0.00000 0.00000 -0.00000 -0.00000 1.93835 A29 1.88989 0.00000 0.00000 -0.00000 -0.00000 1.88989 A30 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A31 1.89245 -0.00000 0.00000 -0.00000 -0.00000 1.89245 A32 1.96857 0.00000 0.00000 0.00002 0.00002 1.96858 A33 1.91455 -0.00000 0.00000 -0.00002 -0.00002 1.91453 A34 1.90185 -0.00001 0.00000 -0.00004 -0.00004 1.90181 A35 1.89410 0.00000 0.00000 0.00001 0.00001 1.89412 A36 1.89101 0.00000 0.00000 0.00000 0.00000 1.89101 A37 1.89224 0.00001 0.00000 0.00003 0.00003 1.89227 D1 -3.09973 0.00000 0.00000 0.00044 0.00044 -3.09929 D2 1.03006 -0.00000 0.00000 0.00024 0.00024 1.03030 D3 -1.03073 0.00000 0.00000 0.00046 0.00046 -1.03026 D4 3.09905 0.00000 0.00000 0.00027 0.00027 3.09932 D5 1.08279 0.00000 0.00000 0.00043 0.00043 1.08322 D6 -1.07062 -0.00000 0.00000 0.00024 0.00024 -1.07038 D7 2.06348 -0.00000 0.00000 -0.00082 -0.00082 2.06266 D8 -1.07835 0.00000 0.00000 -0.00058 -0.00058 -1.07894 D9 -2.06209 0.00000 0.00000 -0.00062 -0.00062 -2.06271 D10 1.07926 0.00001 0.00000 -0.00038 -0.00038 1.07887 D11 1.07020 0.00000 0.00000 0.00018 0.00018 1.07038 D12 -3.09952 0.00000 0.00000 0.00019 0.00019 -3.09932 D13 -1.03049 0.00000 0.00000 0.00019 0.00019 -1.03030 D14 -1.08318 -0.00000 0.00000 -0.00004 -0.00004 -1.08322 D15 1.03029 -0.00000 0.00000 -0.00003 -0.00003 1.03026 D16 3.09932 -0.00000 0.00000 -0.00003 -0.00003 3.09929 D17 3.14138 0.00000 0.00000 0.00020 0.00020 3.14158 D18 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D19 0.00003 -0.00000 0.00000 -0.00004 -0.00004 -0.00001 D20 -3.14152 -0.00000 0.00000 -0.00006 -0.00006 -3.14159 D21 -0.00000 -0.00000 0.00000 0.00003 0.00003 0.00003 D22 -3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14155 D23 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14157 D24 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00002 D25 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D26 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D27 3.14147 0.00000 0.00000 0.00013 0.00013 3.14159 D28 -1.01941 0.00000 0.00000 0.00013 0.00013 -1.01928 D29 1.01914 0.00000 0.00000 0.00014 0.00014 1.01928 D30 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D31 -1.05375 0.00000 0.00000 0.00002 0.00002 -1.05373 D32 1.05370 0.00000 0.00000 0.00002 0.00002 1.05373 D33 1.05819 0.00000 0.00000 0.00002 0.00002 1.05822 D34 -3.13713 0.00000 0.00000 0.00002 0.00002 -3.13711 D35 -1.02967 0.00000 0.00000 0.00002 0.00002 -1.02965 D36 -1.05821 -0.00000 0.00000 -0.00000 -0.00000 -1.05822 D37 1.02965 -0.00000 0.00000 -0.00000 -0.00000 1.02965 D38 3.13711 -0.00000 0.00000 -0.00000 -0.00000 3.13711 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001805 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-4.290980D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4657 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,23) 1.1032 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4242 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4657 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3299 -DE/DX = 0.0 ! ! R8 R(3,16) 1.095 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4791 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.2098 -DE/DX = 0.0 ! ! R12 R(5,7) 1.3523 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4463 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5131 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0914 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0914 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0923 -DE/DX = 0.0 ! ! R18 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0915 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1032 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0901 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,21) 108.9657 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.6945 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.7915 -DE/DX = 0.0 ! ! A4 A(21,1,22) 108.4192 -DE/DX = 0.0 ! ! A5 A(21,1,23) 108.3469 -DE/DX = 0.0 ! ! A6 A(22,1,23) 108.5249 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6834 -DE/DX = 0.0 ! ! A8 A(1,2,17) 111.1019 -DE/DX = 0.0 ! ! A9 A(3,2,17) 110.6832 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.7571 -DE/DX = 0.0 ! ! A11 A(2,3,16) 117.8804 -DE/DX = 0.0 ! ! A12 A(4,3,16) 119.3624 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0403 -DE/DX = 0.0 ! ! A14 A(3,4,15) 120.8711 -DE/DX = 0.0 ! ! A15 A(5,4,15) 118.0886 -DE/DX = 0.0 ! ! A16 A(4,5,6) 126.0762 -DE/DX = 0.0 ! ! A17 A(4,5,7) 110.5069 -DE/DX = 0.0 ! ! A18 A(6,5,7) 123.417 -DE/DX = 0.0 ! ! A19 A(5,7,8) 116.038 -DE/DX = 0.0 ! ! A20 A(7,8,9) 107.7049 -DE/DX = 0.0 ! ! A21 A(7,8,13) 108.5656 -DE/DX = 0.0 ! ! A22 A(7,8,14) 108.5657 -DE/DX = 0.0 ! ! A23 A(9,8,13) 112.1083 -DE/DX = 0.0 ! ! A24 A(9,8,14) 112.1084 -DE/DX = 0.0 ! ! A25 A(13,8,14) 107.6863 -DE/DX = 0.0 ! ! A26 A(8,9,10) 109.6395 -DE/DX = 0.0 ! ! A27 A(8,9,11) 111.0593 -DE/DX = 0.0 ! ! A28 A(8,9,12) 111.0593 -DE/DX = 0.0 ! ! A29 A(10,9,11) 108.2828 -DE/DX = 0.0 ! ! A30 A(10,9,12) 108.2827 -DE/DX = 0.0 ! ! A31 A(11,9,12) 108.4293 -DE/DX = 0.0 ! ! A32 A(2,17,18) 112.7915 -DE/DX = 0.0 ! ! A33 A(2,17,19) 109.6945 -DE/DX = 0.0 ! ! A34 A(2,17,20) 108.9658 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.5248 -DE/DX = 0.0 ! ! A36 A(18,17,20) 108.3469 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.4191 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -177.5763 -DE/DX = 0.0 ! ! D2 D(21,1,2,17) 59.0317 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -59.0298 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) 177.5782 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 62.064 -DE/DX = 0.0 ! ! D6 D(23,1,2,17) -61.328 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 118.1818 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -61.8185 -DE/DX = 0.0 ! ! D9 D(17,2,3,4) -118.1848 -DE/DX = 0.0 ! ! D10 D(17,2,3,16) 61.8149 -DE/DX = 0.0 ! ! D11 D(1,2,17,18) 61.3281 -DE/DX = 0.0 ! ! D12 D(1,2,17,19) -177.5782 -DE/DX = 0.0 ! ! D13 D(1,2,17,20) -59.0317 -DE/DX = 0.0 ! ! D14 D(3,2,17,18) -62.0641 -DE/DX = 0.0 ! ! D15 D(3,2,17,19) 59.0297 -DE/DX = 0.0 ! ! D16 D(3,2,17,20) 177.5762 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.9992 -DE/DX = 0.0 ! ! D18 D(2,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(16,3,4,5) -0.0004 -DE/DX = 0.0 ! ! D20 D(16,3,4,15) -179.9996 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0019 -DE/DX = 0.0 ! ! D22 D(3,4,5,7) -179.9978 -DE/DX = 0.0 ! ! D23 D(15,4,5,6) -179.9989 -DE/DX = 0.0 ! ! D24 D(15,4,5,7) 0.0014 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 179.9992 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) -0.0005 -DE/DX = 0.0 ! ! D27 D(5,7,8,9) 179.9999 -DE/DX = 0.0 ! ! D28 D(5,7,8,13) -58.4004 -DE/DX = 0.0 ! ! D29 D(5,7,8,14) 58.4002 -DE/DX = 0.0 ! ! D30 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D31 D(7,8,9,11) -60.3742 -DE/DX = 0.0 ! ! D32 D(7,8,9,12) 60.3743 -DE/DX = 0.0 ! ! D33 D(13,8,9,10) 60.6313 -DE/DX = 0.0 ! ! D34 D(13,8,9,11) -179.7429 -DE/DX = 0.0 ! ! D35 D(13,8,9,12) -58.9944 -DE/DX = 0.0 ! ! D36 D(14,8,9,10) -60.6313 -DE/DX = 0.0 ! ! D37 D(14,8,9,11) 58.9945 -DE/DX = 0.0 ! ! D38 D(14,8,9,12) 179.743 -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 0.486833D+00 0.123741D+01 0.412754D+01 x -0.410310D+00 -0.104290D+01 -0.347876D+01 y 0.260633D+00 0.662463D+00 0.220974D+01 z 0.268788D-01 0.683190D-01 0.227888D+00 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 0.107965D+03 0.159987D+02 0.178010D+02 aniso 0.611896D+02 0.906736D+01 0.100888D+02 xx 0.119823D+03 0.177559D+02 0.197561D+02 yx 0.174969D+02 0.259277D+01 0.288484D+01 yy 0.102698D+03 0.152183D+02 0.169326D+02 zx 0.227647D+02 0.337338D+01 0.375339D+01 zy 0.178264D+02 0.264160D+01 0.293918D+01 zz 0.101373D+03 0.150219D+02 0.167141D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.14689993 0.01943974 -0.08834775 7 2.47829809 -1.47545457 -0.12425808 6 3.97937701 -0.84371414 -2.26692805 6 6.28799392 0.12960005 -2.07074189 6 7.78481032 0.75892736 -4.34572509 8 7.12013470 0.47717408 -6.51503584 8 10.05918118 1.71810163 -3.68391030 6 11.71360702 2.41401292 -5.74513046 6 14.13231004 3.43473906 -4.61222447 1 15.42953639 3.98043556 -6.12236273 1 13.76155478 5.09524020 -3.44620272 1 15.06167006 2.01169535 -3.44364873 1 12.04637578 0.74613462 -6.91188284 1 10.75242637 3.81501477 -6.91439205 1 7.12545166 0.48386841 -0.23858159 1 3.17758654 -1.18311561 -4.14413653 6 1.92357668 -4.18884066 -0.08426351 1 0.82123816 -4.81225001 -1.74033105 1 3.68439494 -5.25675449 -0.03040781 1 0.84328629 -4.62724871 1.61712219 1 -0.92221023 -0.44687608 1.61267026 1 0.60960336 2.02619425 -0.03657478 1 -1.06718262 -0.33787270 -1.74506062 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.486833D+00 0.123741D+01 0.412754D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.486833D+00 0.123741D+01 0.412754D+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 0.107965D+03 0.159987D+02 0.178010D+02 aniso 0.611896D+02 0.906736D+01 0.100888D+02 xx 0.133867D+03 0.198370D+02 0.220717D+02 yx 0.214392D+02 0.317697D+01 0.353485D+01 yy 0.920230D+02 0.136364D+02 0.151725D+02 zx -0.153185D+02 -0.226997D+01 -0.252568D+01 zy -0.645140D+01 -0.955999D+00 -0.106369D+01 zz 0.980040D+02 0.145227D+02 0.161587D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\24-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C7H13O2N\\0,1\C,0.0692082171,0.015704054,0.0574285884\ N,0.1501791572,-0.0431209018,1.5196866291\C,1.5083687072,-0.0669829731 ,1.9475902519\C,2.0403872256,0.8861443451,2.7072193509\C,3.4563050285, 0.8229029635,3.1300397863\O,4.2451033369,-0.0506697465,2.850036955\O,3 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MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 1 hours 3 minutes 26.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 59.7 seconds. File lengths (MBytes): RWF= 235 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun May 24 12:44:55 2026.