Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514813/Gau-9969.inp" -scrdir="/scratch/webmo-13362/514813/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9970. 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 3-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C7H15ON 4,4-dimethylamide ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 O 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 17 B19 1 A18 2 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 21 B23 1 A22 2 D21 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.52 B5 1.07 B6 1.07 B7 1.275 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.54 B13 1.09 B14 1.09 B15 1.09 B16 1.54 B17 1.09 B18 1.09 B19 1.09 B20 1.54 B21 1.09 B22 1.09 B23 1.09 A1 109.47122 A2 109.47122 A3 120. A4 120. A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 A21 109.47122 A22 109.47122 D1 180. D2 -180. D3 -180. D4 0. D5 0. D6 -60. D7 60. D8 120. D9 -120. D10 180. D11 180. D12 -60. D13 60. D14 60. D15 180. D16 -60. D17 60. D18 -60. D19 -180. D20 -60. D21 60. 18 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.54 estimate D2E/DX2 ! ! R3 R(1,17) 1.54 estimate D2E/DX2 ! ! R4 R(1,21) 1.54 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,11) 1.09 estimate D2E/DX2 ! ! R7 R(2,12) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,9) 1.09 estimate D2E/DX2 ! ! R10 R(3,10) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.52 estimate D2E/DX2 ! ! R12 R(4,8) 1.275 estimate D2E/DX2 ! ! R13 R(5,6) 1.07 estimate D2E/DX2 ! ! R14 R(5,7) 1.07 estimate D2E/DX2 ! ! R15 R(13,14) 1.09 estimate D2E/DX2 ! ! R16 R(13,15) 1.09 estimate D2E/DX2 ! ! R17 R(13,16) 1.09 estimate D2E/DX2 ! ! R18 R(17,18) 1.09 estimate D2E/DX2 ! ! R19 R(17,19) 1.09 estimate D2E/DX2 ! ! R20 R(17,20) 1.09 estimate D2E/DX2 ! ! R21 R(21,22) 1.09 estimate D2E/DX2 ! ! R22 R(21,23) 1.09 estimate D2E/DX2 ! ! R23 R(21,24) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,21) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,21) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(11,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A18 A(9,3,10) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A20 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A21 A(5,4,8) 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A23 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A24 A(6,5,7) 120.0 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A26 A(1,13,15) 109.4712 estimate D2E/DX2 ! ! A27 A(1,13,16) 109.4712 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A31 A(1,17,18) 109.4712 estimate D2E/DX2 ! ! A32 A(1,17,19) 109.4712 estimate D2E/DX2 ! ! A33 A(1,17,20) 109.4712 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A35 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A36 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! A37 A(1,21,22) 109.4712 estimate D2E/DX2 ! ! A38 A(1,21,23) 109.4712 estimate D2E/DX2 ! ! A39 A(1,21,24) 109.4712 estimate D2E/DX2 ! ! A40 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! A41 A(22,21,24) 109.4712 estimate D2E/DX2 ! ! A42 A(23,21,24) 109.4712 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -60.0 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(17,1,2,11) 180.0 estimate D2E/DX2 ! ! D6 D(17,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(21,1,2,11) 60.0 estimate D2E/DX2 ! ! D9 D(21,1,2,12) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,13,14) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,13,15) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,13,16) 60.0 estimate D2E/DX2 ! ! D13 D(17,1,13,14) -60.0 estimate D2E/DX2 ! ! D14 D(17,1,13,15) 60.0 estimate D2E/DX2 ! ! D15 D(17,1,13,16) 180.0 estimate D2E/DX2 ! ! D16 D(21,1,13,14) 60.0 estimate D2E/DX2 ! ! D17 D(21,1,13,15) 180.0 estimate D2E/DX2 ! ! D18 D(21,1,13,16) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,17,18) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,17,19) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,17,20) 60.0 estimate D2E/DX2 ! ! D22 D(13,1,17,18) 60.0 estimate D2E/DX2 ! ! D23 D(13,1,17,19) 180.0 estimate D2E/DX2 ! ! D24 D(13,1,17,20) -60.0 estimate D2E/DX2 ! ! D25 D(21,1,17,18) -60.0 estimate D2E/DX2 ! ! D26 D(21,1,17,19) 60.0 estimate D2E/DX2 ! ! D27 D(21,1,17,20) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,21,22) 180.0 estimate D2E/DX2 ! ! D29 D(2,1,21,23) -60.0 estimate D2E/DX2 ! ! D30 D(2,1,21,24) 60.0 estimate D2E/DX2 ! ! D31 D(13,1,21,22) -60.0 estimate D2E/DX2 ! ! D32 D(13,1,21,23) 60.0 estimate D2E/DX2 ! ! D33 D(13,1,21,24) 180.0 estimate D2E/DX2 ! ! D34 D(17,1,21,22) 60.0 estimate D2E/DX2 ! ! D35 D(17,1,21,23) 180.0 estimate D2E/DX2 ! ! D36 D(17,1,21,24) -60.0 estimate D2E/DX2 ! ! D37 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D38 D(1,2,3,9) -60.0 estimate D2E/DX2 ! ! D39 D(1,2,3,10) 60.0 estimate D2E/DX2 ! ! D40 D(11,2,3,4) 60.0 estimate D2E/DX2 ! ! D41 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D42 D(11,2,3,10) -60.0 estimate D2E/DX2 ! ! D43 D(12,2,3,4) -60.0 estimate D2E/DX2 ! ! D44 D(12,2,3,9) 60.0 estimate D2E/DX2 ! ! D45 D(12,2,3,10) 180.0 estimate D2E/DX2 ! ! D46 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D47 D(2,3,4,8) 0.0 estimate D2E/DX2 ! ! D48 D(9,3,4,5) 60.0 estimate D2E/DX2 ! ! D49 D(9,3,4,8) -120.0 estimate D2E/DX2 ! ! D50 D(10,3,4,5) -60.0 estimate D2E/DX2 ! ! D51 D(10,3,4,8) 120.0 estimate D2E/DX2 ! ! D52 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D53 D(3,4,5,7) 0.0 estimate D2E/DX2 ! ! D54 D(8,4,5,6) 0.0 estimate D2E/DX2 ! ! D55 D(8,4,5,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 130 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 7 0 2.768285 0.000000 4.353333 6 1 0 2.768285 0.000000 5.423333 7 1 0 3.694932 0.000000 3.818333 8 8 0 0.347744 0.000000 4.230833 9 1 0 1.965757 -0.889981 1.690000 10 1 0 1.965757 0.889981 1.690000 11 1 0 -0.513831 0.889981 1.903333 12 1 0 -0.513831 -0.889981 1.903333 13 6 0 -1.451926 0.000000 -0.513333 14 1 0 -1.451926 0.000000 -1.603333 15 1 0 -1.965757 -0.889981 -0.150000 16 1 0 -1.965757 0.889981 -0.150000 17 6 0 0.725963 -1.257405 -0.513333 18 1 0 0.725963 -1.257405 -1.603333 19 1 0 1.753625 -1.257405 -0.150000 20 1 0 0.212132 -2.147386 -0.150000 21 6 0 0.725963 1.257405 -0.513333 22 1 0 0.725963 1.257405 -1.603333 23 1 0 0.212132 2.147386 -0.150000 24 1 0 1.753625 1.257405 -0.150000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 N 5.158964 3.946928 2.650057 1.520000 0.000000 6 H 6.089002 4.769033 3.617969 2.254263 1.070000 7 H 5.313397 4.340890 2.854172 2.254263 1.070000 8 O 4.245100 2.713210 2.441460 1.275000 2.423639 9 H 2.740870 2.163046 1.090000 2.163046 2.920524 10 H 2.740870 2.163046 1.090000 2.163046 2.920524 11 H 2.163046 1.090000 2.163046 2.740870 4.191282 12 H 2.163046 1.090000 2.163046 2.740870 4.191282 13 C 1.540000 2.514809 3.875582 5.029619 6.441632 14 H 2.163046 3.462461 4.669429 5.952957 7.300141 15 H 2.163046 2.740870 4.162607 5.146374 6.594181 16 H 2.163046 2.740870 4.162607 5.146374 6.594181 17 C 1.540000 2.514809 2.948875 4.355778 5.425550 18 H 2.163046 3.462461 3.934374 5.395687 6.421372 19 H 2.163046 2.740870 2.554754 3.960383 4.784413 20 H 2.163046 2.740870 3.317082 4.490089 5.605818 21 C 1.540000 2.514809 2.948875 4.355778 5.425550 22 H 2.163046 3.462461 3.934374 5.395687 6.421372 23 H 2.163046 2.740870 3.317082 4.490089 5.605818 24 H 2.163046 2.740870 2.554754 3.960383 4.784413 6 7 8 9 10 6 H 0.000000 7 H 1.853294 0.000000 8 O 2.698347 3.372510 0.000000 9 H 3.920956 2.883039 3.140998 0.000000 10 H 3.920956 2.883039 3.140998 1.779963 0.000000 11 H 4.894359 4.708819 2.636595 3.059760 2.488748 12 H 4.894359 4.708819 2.636595 2.488748 3.059760 13 C 7.283831 6.727071 5.074044 4.162607 4.162607 14 H 8.196598 7.475601 6.105433 4.828941 4.828941 15 H 7.366496 6.970160 5.033493 4.340783 4.691553 16 H 7.366496 6.970160 5.033493 4.691553 4.340783 17 C 6.402824 5.399924 4.922523 2.554754 3.317082 18 H 7.424701 6.307956 5.980102 3.538097 4.122426 19 H 5.802814 4.593192 4.769619 1.888280 2.835819 20 H 6.496709 5.699897 4.880713 2.835819 3.960606 21 C 6.402824 5.399924 4.922523 3.317082 2.554754 22 H 7.424701 6.307956 5.980102 4.122426 3.538097 23 H 6.496709 5.699897 4.880713 3.960606 2.835819 24 H 5.802814 4.593192 4.769619 2.835819 1.888280 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 C 2.740870 2.740870 0.000000 14 H 3.737486 3.737486 1.090000 0.000000 15 H 3.080996 2.514809 1.090000 1.779963 0.000000 16 H 2.514809 3.080996 1.090000 1.779963 1.779963 17 C 3.462461 2.740870 2.514809 2.740870 2.740870 18 H 4.294772 3.737486 2.740870 2.514809 3.080996 19 H 3.737486 3.080996 3.462461 3.737486 3.737486 20 H 3.737486 2.514809 2.740870 3.080996 2.514809 21 C 2.740870 3.462461 2.514809 2.740870 3.462461 22 H 3.737486 4.294772 2.740870 2.514809 3.737486 23 H 2.514809 3.737486 2.740870 3.080995 3.737486 24 H 3.080996 3.737486 3.462461 3.737486 4.294772 16 17 18 19 20 16 H 0.000000 17 C 3.462461 0.000000 18 H 3.737486 1.090000 0.000000 19 H 4.294772 1.090000 1.779963 0.000000 20 H 3.737486 1.090000 1.779963 1.779963 0.000000 21 C 2.740870 2.514809 2.740870 2.740870 3.462461 22 H 3.080996 2.740870 2.514809 3.080996 3.737486 23 H 2.514809 3.462461 3.737486 3.737486 4.294772 24 H 3.737486 2.740870 3.080996 2.514809 3.737486 21 22 23 24 21 C 0.000000 22 H 1.090000 0.000000 23 H 1.090000 1.779963 0.000000 24 H 1.090000 1.779963 1.779963 0.000000 Stoichiometry C7H15NO Framework group CS[SG(C5H3NO),X(C2H12)] Deg. of freedom 38 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 0.318284 -1.627678 0.000000 2 6 0 -0.570836 -0.370273 0.000000 3 6 0 0.318284 0.887132 -0.000000 4 6 0 -0.570836 2.144536 0.000000 5 7 0 0.065180 3.525074 -0.000000 6 1 0 -0.552584 4.398725 -0.000000 7 1 0 1.130667 3.623248 -0.000000 8 8 0 -1.840458 2.027553 0.000000 9 1 0 0.947595 0.887132 0.889981 10 1 0 0.947595 0.887132 -0.889981 11 1 0 -1.200148 -0.370273 -0.889981 12 1 0 -1.200148 -0.370273 0.889981 13 6 0 -0.570836 -2.885083 0.000000 14 1 0 0.058476 -3.775064 0.000000 15 1 0 -1.200148 -2.885083 0.889981 16 1 0 -1.200148 -2.885083 -0.889981 17 6 0 1.207403 -1.627678 1.257405 18 1 0 1.836715 -2.517659 1.257405 19 1 0 1.836715 -0.737697 1.257405 20 1 0 0.578091 -1.627678 2.147386 21 6 0 1.207403 -1.627678 -1.257405 22 1 0 1.836715 -2.517659 -1.257405 23 1 0 0.578091 -1.627678 -2.147386 24 1 0 1.836715 -0.737697 -1.257405 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0887099 0.7597277 0.7097773 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 165 basis functions, 312 primitive gaussians, 165 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 471.3695359978 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+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= 165 RedAO= T EigKep= 2.56D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=141346150. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.745472511 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0108 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11886 -14.35864 -10.30321 -10.19855 -10.19011 Alpha occ. eigenvalues -- -10.17464 -10.16994 -10.16993 -10.16715 -0.99652 Alpha occ. eigenvalues -- -0.84924 -0.82873 -0.75329 -0.68590 -0.68343 Alpha occ. eigenvalues -- -0.64716 -0.54983 -0.52350 -0.50097 -0.47394 Alpha occ. eigenvalues -- -0.47383 -0.44029 -0.43662 -0.42947 -0.40047 Alpha occ. eigenvalues -- -0.38778 -0.38373 -0.36893 -0.36266 -0.36148 Alpha occ. eigenvalues -- -0.33948 -0.31428 -0.30991 -0.30938 -0.25094 Alpha occ. eigenvalues -- -0.24709 Alpha virt. eigenvalues -- 0.00741 0.05550 0.07534 0.11254 0.12850 Alpha virt. eigenvalues -- 0.12911 0.13560 0.14489 0.15104 0.16668 Alpha virt. eigenvalues -- 0.17562 0.17847 0.19298 0.21002 0.21666 Alpha virt. eigenvalues -- 0.22864 0.22900 0.23791 0.25032 0.25373 Alpha virt. eigenvalues -- 0.26432 0.26875 0.33213 0.36553 0.49588 Alpha virt. eigenvalues -- 0.51229 0.51347 0.53581 0.54910 0.56022 Alpha virt. eigenvalues -- 0.57738 0.61252 0.62582 0.63892 0.64218 Alpha virt. eigenvalues -- 0.64495 0.68223 0.69848 0.73003 0.74537 Alpha virt. eigenvalues -- 0.75404 0.75464 0.80852 0.80875 0.84544 Alpha virt. eigenvalues -- 0.85169 0.85216 0.86824 0.87559 0.89510 Alpha virt. eigenvalues -- 0.90085 0.90870 0.90938 0.91536 0.93591 Alpha virt. eigenvalues -- 0.93608 0.94363 0.94942 0.97443 0.98756 Alpha virt. eigenvalues -- 0.98799 0.99386 1.02456 1.05174 1.09749 Alpha virt. eigenvalues -- 1.13554 1.18014 1.27169 1.28279 1.35405 Alpha virt. eigenvalues -- 1.41312 1.41771 1.43899 1.50682 1.50793 Alpha virt. eigenvalues -- 1.59901 1.62623 1.67314 1.69424 1.72107 Alpha virt. eigenvalues -- 1.73209 1.73589 1.77358 1.79606 1.83762 Alpha virt. eigenvalues -- 1.85574 1.88126 1.89149 1.92370 1.95019 Alpha virt. eigenvalues -- 1.95567 1.98419 2.02275 2.07589 2.09455 Alpha virt. eigenvalues -- 2.11503 2.11819 2.15714 2.16980 2.19854 Alpha virt. eigenvalues -- 2.21086 2.25244 2.25341 2.27123 2.27632 Alpha virt. eigenvalues -- 2.29253 2.32762 2.40038 2.40426 2.46705 Alpha virt. eigenvalues -- 2.55062 2.56660 2.58553 2.67826 2.69313 Alpha virt. eigenvalues -- 2.71784 2.75459 2.84065 2.94762 2.96457 Alpha virt. eigenvalues -- 3.71946 3.96626 4.14209 4.25106 4.31905 Alpha virt. eigenvalues -- 4.31936 4.37776 4.51114 4.70904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.798121 0.362217 -0.037513 0.005193 -0.000009 0.000000 2 C 0.362217 5.037247 0.355444 -0.032323 0.003027 -0.000103 3 C -0.037513 0.355444 5.338281 0.293555 -0.093195 0.004316 4 C 0.005193 -0.032323 0.293555 4.406779 0.265599 -0.005618 5 N -0.000009 0.003027 -0.093195 0.265599 7.104601 0.285736 6 H 0.000000 -0.000103 0.004316 -0.005618 0.285736 0.388022 7 H -0.000009 -0.000124 0.005496 -0.014823 0.287384 -0.019277 8 O 0.001003 0.006568 -0.090381 0.543206 -0.069560 0.006104 9 H -0.006050 -0.034184 0.354422 -0.021743 0.002008 -0.000104 10 H -0.006050 -0.034184 0.354422 -0.021743 0.002008 -0.000104 11 H -0.036349 0.376650 -0.039621 -0.002007 0.000118 -0.000001 12 H -0.036349 0.376650 -0.039621 -0.002007 0.000118 -0.000001 13 C 0.391969 -0.055141 0.004429 -0.000093 0.000000 -0.000000 14 H -0.029936 0.005393 -0.000182 0.000001 -0.000000 0.000000 15 H -0.030045 -0.005090 0.000034 -0.000004 -0.000000 0.000000 16 H -0.030045 -0.005090 0.000034 -0.000004 -0.000000 0.000000 17 C 0.382136 -0.058489 -0.011442 0.000195 -0.000006 0.000000 18 H -0.029946 0.005524 0.000394 -0.000000 -0.000000 -0.000000 19 H -0.033889 -0.007232 -0.001857 0.000069 -0.000000 -0.000000 20 H -0.031558 -0.004297 -0.000462 -0.000056 0.000000 -0.000000 21 C 0.382136 -0.058489 -0.011442 0.000195 -0.000006 0.000000 22 H -0.029946 0.005524 0.000394 -0.000000 -0.000000 -0.000000 23 H -0.031558 -0.004297 -0.000462 -0.000056 0.000000 -0.000000 24 H -0.033889 -0.007232 -0.001857 0.000069 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.000009 0.001003 -0.006050 -0.006050 -0.036349 -0.036349 2 C -0.000124 0.006568 -0.034184 -0.034184 0.376650 0.376650 3 C 0.005496 -0.090381 0.354422 0.354422 -0.039621 -0.039621 4 C -0.014823 0.543206 -0.021743 -0.021743 -0.002007 -0.002007 5 N 0.287384 -0.069560 0.002008 0.002008 0.000118 0.000118 6 H -0.019277 0.006104 -0.000104 -0.000104 -0.000001 -0.000001 7 H 0.416266 0.002221 0.000377 0.000377 -0.000003 -0.000003 8 O 0.002221 8.082592 0.000880 0.000880 0.003953 0.003953 9 H 0.000377 0.000880 0.560437 -0.032407 0.005149 -0.004258 10 H 0.000377 0.000880 -0.032407 0.560437 -0.004258 0.005149 11 H -0.000003 0.003953 0.005149 -0.004258 0.572070 -0.028921 12 H -0.000003 0.003953 -0.004258 0.005149 -0.028921 0.572070 13 C -0.000000 -0.000004 0.000084 0.000084 -0.004714 -0.004714 14 H 0.000000 0.000000 0.000001 0.000001 -0.000047 -0.000047 15 H 0.000000 -0.000001 -0.000004 0.000001 -0.000281 0.004789 16 H 0.000000 -0.000001 0.000001 -0.000004 0.004789 -0.000281 17 C 0.000002 -0.000018 0.001679 -0.000609 0.006124 -0.006533 18 H -0.000000 0.000000 -0.000209 -0.000054 -0.000179 -0.000074 19 H -0.000003 0.000001 0.004763 0.000550 -0.000088 0.000037 20 H 0.000000 -0.000001 0.000664 0.000080 -0.000047 0.004890 21 C 0.000002 -0.000018 -0.000609 0.001679 -0.006533 0.006124 22 H -0.000000 0.000000 -0.000054 -0.000209 -0.000074 -0.000179 23 H 0.000000 -0.000001 0.000080 0.000664 0.004890 -0.000047 24 H -0.000003 0.000001 0.000550 0.004763 0.000037 -0.000088 13 14 15 16 17 18 1 C 0.391969 -0.029936 -0.030045 -0.030045 0.382136 -0.029946 2 C -0.055141 0.005393 -0.005090 -0.005090 -0.058489 0.005524 3 C 0.004429 -0.000182 0.000034 0.000034 -0.011442 0.000394 4 C -0.000093 0.000001 -0.000004 -0.000004 0.000195 -0.000000 5 N 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 -0.000000 6 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 7 H -0.000000 0.000000 0.000000 0.000000 0.000002 -0.000000 8 O -0.000004 0.000000 -0.000001 -0.000001 -0.000018 0.000000 9 H 0.000084 0.000001 -0.000004 0.000001 0.001679 -0.000209 10 H 0.000084 0.000001 0.000001 -0.000004 -0.000609 -0.000054 11 H -0.004714 -0.000047 -0.000281 0.004789 0.006124 -0.000179 12 H -0.004714 -0.000047 0.004789 -0.000281 -0.006533 -0.000074 13 C 5.136322 0.365586 0.367304 0.367304 -0.061776 -0.004845 14 H 0.365586 0.583273 -0.029346 -0.029346 -0.005203 0.004556 15 H 0.367304 -0.029346 0.575731 -0.028435 -0.005375 -0.000214 16 H 0.367304 -0.029346 -0.028435 0.575731 0.006181 -0.000066 17 C -0.061776 -0.005203 -0.005375 0.006181 5.167699 0.366043 18 H -0.004845 0.004556 -0.000214 -0.000066 0.366043 0.576763 19 H 0.006009 -0.000057 -0.000053 -0.000230 0.367184 -0.027363 20 H -0.005082 -0.000180 0.004584 -0.000053 0.368145 -0.028477 21 C -0.061776 -0.005203 0.006181 -0.005375 -0.066012 -0.005429 22 H -0.004845 0.004556 -0.000066 -0.000214 -0.005429 0.004579 23 H -0.005082 -0.000180 -0.000053 0.004584 0.006271 -0.000062 24 H 0.006009 -0.000057 -0.000230 -0.000053 -0.005176 -0.000143 19 20 21 22 23 24 1 C -0.033889 -0.031558 0.382136 -0.029946 -0.031558 -0.033889 2 C -0.007232 -0.004297 -0.058489 0.005524 -0.004297 -0.007232 3 C -0.001857 -0.000462 -0.011442 0.000394 -0.000462 -0.001857 4 C 0.000069 -0.000056 0.000195 -0.000000 -0.000056 0.000069 5 N -0.000000 0.000000 -0.000006 -0.000000 0.000000 -0.000000 6 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 H -0.000003 0.000000 0.000002 -0.000000 0.000000 -0.000003 8 O 0.000001 -0.000001 -0.000018 0.000000 -0.000001 0.000001 9 H 0.004763 0.000664 -0.000609 -0.000054 0.000080 0.000550 10 H 0.000550 0.000080 0.001679 -0.000209 0.000664 0.004763 11 H -0.000088 -0.000047 -0.006533 -0.000074 0.004890 0.000037 12 H 0.000037 0.004890 0.006124 -0.000179 -0.000047 -0.000088 13 C 0.006009 -0.005082 -0.061776 -0.004845 -0.005082 0.006009 14 H -0.000057 -0.000180 -0.005203 0.004556 -0.000180 -0.000057 15 H -0.000053 0.004584 0.006181 -0.000066 -0.000053 -0.000230 16 H -0.000230 -0.000053 -0.005375 -0.000214 0.004584 -0.000053 17 C 0.367184 0.368145 -0.066012 -0.005429 0.006271 -0.005176 18 H -0.027363 -0.028477 -0.005429 0.004579 -0.000062 -0.000143 19 H 0.587936 -0.031276 -0.005176 -0.000143 -0.000054 0.003957 20 H -0.031276 0.575245 0.006271 -0.000062 -0.000222 -0.000054 21 C -0.005176 0.006271 5.167699 0.366043 0.368145 0.367184 22 H -0.000143 -0.000062 0.366043 0.576763 -0.028477 -0.027363 23 H -0.000054 -0.000222 0.368145 -0.028477 0.575245 -0.031276 24 H 0.003957 -0.000054 0.367184 -0.027363 -0.031276 0.587936 Mulliken charges: 1 1 C 0.080369 2 C -0.227969 3 C -0.383186 4 C 0.585616 5 N -0.787822 6 H 0.341028 7 H 0.322118 8 O -0.491376 9 H 0.168525 10 H 0.168525 11 H 0.149343 12 H 0.149343 13 C -0.437028 14 H 0.136415 15 H 0.140573 16 H 0.140573 17 C -0.445591 18 H 0.139203 19 H 0.136915 20 H 0.141948 21 C -0.445591 22 H 0.139203 23 H 0.141948 24 H 0.136915 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080369 2 C 0.070718 3 C -0.046135 4 C 0.585616 5 N -0.124675 8 O -0.491376 13 C -0.019468 17 C -0.027525 21 C -0.027525 Electronic spatial extent (au): = 1730.2896 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2176 Y= 0.5651 Z= -0.0000 Tot= 3.2668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2464 YY= -49.3112 ZZ= -58.0964 XY= 6.9515 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6951 YY= 7.2401 ZZ= -1.5451 XY= 6.9515 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0943 YYY= 70.6205 ZZZ= 0.0000 XYY= 12.5620 XXY= -0.1284 XXZ= 0.0000 XZZ= -5.3663 YZZ= 2.0868 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -425.6436 YYYY= -1330.4726 ZZZZ= -250.3623 XXXY= 153.5313 XXXZ= 0.0000 YYYX= 115.6831 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -333.6895 XXZZ= -109.8136 YYZZ= -329.0392 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 44.4973 N-N= 4.713695359978D+02 E-N=-1.884982771713D+03 KE= 4.013909293892D+02 Symmetry A' KE= 3.472536977230D+02 Symmetry A" KE= 5.413723166617D+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 -0.001974558 0.000000000 -0.002698962 2 6 0.013963424 -0.000000000 -0.010018445 3 6 -0.006778645 0.000000000 0.028867105 4 6 -0.012715485 0.000000000 0.074718229 5 7 -0.030163489 0.000000000 -0.030889520 6 1 -0.002672893 0.000000000 -0.046801940 7 1 -0.038326298 0.000000000 0.024988774 8 8 0.075629371 -0.000000000 -0.032782047 9 1 0.006268182 0.000692083 0.002739602 10 1 0.006268182 -0.000692083 0.002739602 11 1 -0.003175968 -0.000015549 0.003952169 12 1 -0.003175968 0.000015549 0.003952169 13 6 0.011916485 -0.000000000 0.004598485 14 1 -0.003958584 0.000000000 -0.004131042 15 1 -0.005256734 -0.002080805 -0.000398706 16 1 -0.005256734 0.002080805 -0.000398706 17 6 -0.005906023 0.009356059 0.000698774 18 1 0.001924320 -0.003559907 -0.003887197 19 1 0.002992293 -0.005165043 -0.005609841 20 1 0.000694266 -0.005856272 -0.000420120 21 6 -0.005906023 -0.009356059 0.000698774 22 1 0.001924320 0.003559907 -0.003887197 23 1 0.000694266 0.005856272 -0.000420120 24 1 0.002992293 0.005165043 -0.005609841 ------------------------------------------------------------------- Cartesian Forces: Max 0.075629371 RMS 0.016996178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087981332 RMS 0.014206491 Search for a local minimum. Step number 1 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00234 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03840 Eigenvalues --- 0.04356 0.04739 0.04739 0.04739 0.04896 Eigenvalues --- 0.05410 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.07655 0.08669 0.11701 Eigenvalues --- 0.12376 0.14387 0.14387 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.21983 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.30367 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.37230 0.37230 Eigenvalues --- 0.74643 RFO step: Lambda=-6.18477438D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.11321386 RMS(Int)= 0.00285952 Iteration 2 RMS(Cart)= 0.00431472 RMS(Int)= 0.00027415 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00027413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027413 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.02147 0.00000 0.04638 0.04638 2.95656 R2 2.91018 0.00252 0.00000 0.00544 0.00544 2.91562 R3 2.91018 0.00720 0.00000 0.01556 0.01556 2.92574 R4 2.91018 0.00720 0.00000 0.01556 0.01556 2.92574 R5 2.91018 0.00551 0.00000 0.01190 0.01190 2.92208 R6 2.05980 0.00280 0.00000 0.00512 0.00512 2.06493 R7 2.05980 0.00280 0.00000 0.00512 0.00512 2.06493 R8 2.91018 -0.01076 0.00000 -0.02326 -0.02326 2.88692 R9 2.05980 0.00148 0.00000 0.00270 0.00270 2.06250 R10 2.05980 0.00148 0.00000 0.00270 0.00270 2.06250 R11 2.87238 -0.08798 0.00000 -0.18049 -0.18049 2.69190 R12 2.40940 -0.08189 0.00000 -0.07597 -0.07597 2.33344 R13 2.02201 -0.04680 0.00000 -0.08083 -0.08083 1.94118 R14 2.02201 -0.04569 0.00000 -0.07891 -0.07891 1.94310 R15 2.05980 0.00413 0.00000 0.00756 0.00756 2.06736 R16 2.05980 0.00404 0.00000 0.00740 0.00740 2.06720 R17 2.05980 0.00404 0.00000 0.00740 0.00740 2.06720 R18 2.05980 0.00389 0.00000 0.00711 0.00711 2.06691 R19 2.05980 0.00095 0.00000 0.00174 0.00174 2.06154 R20 2.05980 0.00431 0.00000 0.00789 0.00789 2.06769 R21 2.05980 0.00389 0.00000 0.00711 0.00711 2.06691 R22 2.05980 0.00431 0.00000 0.00789 0.00789 2.06769 R23 2.05980 0.00095 0.00000 0.00174 0.00174 2.06154 A1 1.91063 -0.00680 0.00000 -0.03134 -0.03095 1.87969 A2 1.91063 0.00572 0.00000 0.03160 0.03114 1.94177 A3 1.91063 0.00572 0.00000 0.03160 0.03114 1.94177 A4 1.91063 -0.00096 0.00000 -0.01427 -0.01410 1.89653 A5 1.91063 -0.00096 0.00000 -0.01427 -0.01410 1.89653 A6 1.91063 -0.00271 0.00000 -0.00331 -0.00428 1.90636 A7 1.91063 0.04238 0.00000 0.12114 0.12098 2.03161 A8 1.91063 -0.01094 0.00000 -0.02247 -0.02262 1.88801 A9 1.91063 -0.01094 0.00000 -0.02247 -0.02262 1.88801 A10 1.91063 -0.01250 0.00000 -0.03092 -0.03167 1.87896 A11 1.91063 -0.01250 0.00000 -0.03092 -0.03167 1.87896 A12 1.91063 0.00448 0.00000 -0.01436 -0.01585 1.89478 A13 1.91063 0.00683 0.00000 0.02099 0.02099 1.93162 A14 1.91063 0.00262 0.00000 0.01758 0.01768 1.92831 A15 1.91063 0.00262 0.00000 0.01758 0.01768 1.92831 A16 1.91063 -0.00516 0.00000 -0.02083 -0.02118 1.88945 A17 1.91063 -0.00516 0.00000 -0.02083 -0.02118 1.88945 A18 1.91063 -0.00174 0.00000 -0.01450 -0.01507 1.89556 A19 2.09440 -0.01988 0.00000 -0.04781 -0.04781 2.04659 A20 2.09440 0.02130 0.00000 0.05120 0.05120 2.14560 A21 2.09440 -0.00141 0.00000 -0.00339 -0.00339 2.09100 A22 2.09440 -0.00527 0.00000 -0.01783 -0.01783 2.07657 A23 2.09440 0.00514 0.00000 0.01738 0.01738 2.11178 A24 2.09440 0.00013 0.00000 0.00045 0.00045 2.09484 A25 1.91063 0.00411 0.00000 0.01402 0.01392 1.92455 A26 1.91063 0.00407 0.00000 0.01369 0.01359 1.92423 A27 1.91063 0.00407 0.00000 0.01369 0.01359 1.92423 A28 1.91063 -0.00404 0.00000 -0.01354 -0.01364 1.89700 A29 1.91063 -0.00404 0.00000 -0.01354 -0.01364 1.89700 A30 1.91063 -0.00417 0.00000 -0.01433 -0.01442 1.89621 A31 1.91063 0.00287 0.00000 0.00809 0.00801 1.91864 A32 1.91063 0.00966 0.00000 0.03368 0.03342 1.94405 A33 1.91063 0.00363 0.00000 0.01289 0.01269 1.92332 A34 1.91063 -0.00679 0.00000 -0.02416 -0.02430 1.88633 A35 1.91063 -0.00413 0.00000 -0.01598 -0.01600 1.89463 A36 1.91063 -0.00526 0.00000 -0.01452 -0.01489 1.89575 A37 1.91063 0.00287 0.00000 0.00809 0.00801 1.91864 A38 1.91063 0.00363 0.00000 0.01289 0.01269 1.92332 A39 1.91063 0.00966 0.00000 0.03368 0.03342 1.94405 A40 1.91063 -0.00413 0.00000 -0.01598 -0.01600 1.89463 A41 1.91063 -0.00679 0.00000 -0.02416 -0.02430 1.88633 A42 1.91063 -0.00526 0.00000 -0.01452 -0.01489 1.89575 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00395 0.00000 0.02255 0.02256 -1.02464 D3 1.04720 -0.00395 0.00000 -0.02255 -0.02256 1.02464 D4 1.04720 0.00184 0.00000 0.01732 0.01776 1.06495 D5 3.14159 0.00579 0.00000 0.03988 0.04031 -3.10128 D6 -1.04720 -0.00211 0.00000 -0.00523 -0.00480 -1.05200 D7 -1.04720 -0.00184 0.00000 -0.01732 -0.01776 -1.06495 D8 1.04720 0.00211 0.00000 0.00523 0.00480 1.05200 D9 3.14159 -0.00579 0.00000 -0.03988 -0.04031 3.10128 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00006 0.00000 0.00039 0.00039 -1.04680 D12 1.04720 -0.00006 0.00000 -0.00039 -0.00039 1.04680 D13 -1.04720 0.00225 0.00000 0.01077 0.01093 -1.03627 D14 1.04720 0.00231 0.00000 0.01116 0.01132 1.05852 D15 -3.14159 0.00219 0.00000 0.01037 0.01053 -3.13106 D16 1.04720 -0.00225 0.00000 -0.01077 -0.01093 1.03627 D17 3.14159 -0.00219 0.00000 -0.01037 -0.01053 3.13106 D18 -1.04720 -0.00231 0.00000 -0.01116 -0.01132 -1.05852 D19 3.14159 -0.00555 0.00000 -0.03648 -0.03650 3.10509 D20 -1.04720 -0.00619 0.00000 -0.04049 -0.04054 -1.08774 D21 1.04720 -0.00448 0.00000 -0.02975 -0.02965 1.01755 D22 1.04720 -0.00014 0.00000 -0.00870 -0.00864 1.03856 D23 3.14159 -0.00078 0.00000 -0.01272 -0.01268 3.12891 D24 -1.04720 0.00093 0.00000 -0.00197 -0.00179 -1.04898 D25 -1.04720 0.00329 0.00000 0.01954 0.01941 -1.02779 D26 1.04720 0.00266 0.00000 0.01553 0.01537 1.06257 D27 3.14159 0.00436 0.00000 0.02627 0.02627 -3.11533 D28 3.14159 0.00555 0.00000 0.03648 0.03650 -3.10509 D29 -1.04720 0.00448 0.00000 0.02975 0.02965 -1.01755 D30 1.04720 0.00619 0.00000 0.04049 0.04054 1.08774 D31 -1.04720 0.00014 0.00000 0.00870 0.00864 -1.03856 D32 1.04720 -0.00093 0.00000 0.00197 0.00179 1.04898 D33 3.14159 0.00078 0.00000 0.01272 0.01268 -3.12891 D34 1.04720 -0.00329 0.00000 -0.01954 -0.01941 1.02779 D35 -3.14159 -0.00436 0.00000 -0.02627 -0.02627 3.11533 D36 -1.04720 -0.00266 0.00000 -0.01553 -0.01537 -1.06257 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -1.04720 -0.00053 0.00000 -0.00188 -0.00183 -1.04903 D39 1.04720 0.00053 0.00000 0.00188 0.00183 1.04903 D40 1.04720 -0.00491 0.00000 -0.02773 -0.02734 1.01986 D41 3.14159 -0.00544 0.00000 -0.02961 -0.02917 3.11242 D42 -1.04720 -0.00437 0.00000 -0.02584 -0.02551 -1.07271 D43 -1.04720 0.00491 0.00000 0.02773 0.02734 -1.01986 D44 1.04720 0.00437 0.00000 0.02584 0.02551 1.07271 D45 3.14159 0.00544 0.00000 0.02961 0.02917 -3.11242 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.04720 -0.00423 0.00000 -0.02163 -0.02131 1.02589 D49 -2.09440 -0.00423 0.00000 -0.02163 -0.02131 -2.11571 D50 -1.04720 0.00423 0.00000 0.02163 0.02131 -1.02589 D51 2.09440 0.00423 0.00000 0.02163 0.02131 2.11571 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.087981 0.000450 NO RMS Force 0.014206 0.000300 NO Maximum Displacement 0.419518 0.001800 NO RMS Displacement 0.113049 0.001200 NO Predicted change in Energy=-3.246744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038409 0.000000 -0.032056 2 6 0 0.105011 0.000000 1.531072 3 6 0 1.518030 -0.000000 2.159095 4 6 0 1.430373 -0.000000 3.684270 5 7 0 2.657123 -0.000000 4.408326 6 1 0 2.628952 -0.000000 5.435166 7 1 0 3.561156 -0.000000 3.918415 8 8 0 0.357193 0.000000 4.295021 9 1 0 2.074018 -0.886374 1.848554 10 1 0 2.074018 0.886374 1.848554 11 1 0 -0.419234 0.887167 1.894556 12 1 0 -0.419234 -0.887167 1.894556 13 6 0 -1.450082 0.000000 -0.438099 14 1 0 -1.545625 0.000000 -1.527918 15 1 0 -1.950498 -0.888599 -0.042343 16 1 0 -1.950498 0.888599 -0.042343 17 6 0 0.713040 -1.262213 -0.622577 18 1 0 0.621598 -1.258489 -1.712504 19 1 0 1.774111 -1.300266 -0.371999 20 1 0 0.230169 -2.164665 -0.235749 21 6 0 0.713040 1.262213 -0.622577 22 1 0 0.621598 1.258489 -1.712504 23 1 0 0.230169 2.164665 -0.235749 24 1 0 1.774111 1.300266 -0.371999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564545 0.000000 3 C 2.643940 1.546298 0.000000 4 C 3.968456 2.528409 1.527692 0.000000 5 N 5.155061 3.846020 2.521225 1.424490 0.000000 6 H 6.049911 4.648895 3.459304 2.121844 1.027226 7 H 5.293011 4.200517 2.696214 2.143608 1.028244 8 O 4.338804 2.775431 2.430993 1.234801 2.302720 9 H 2.909649 2.182531 1.091429 2.137707 2.770939 10 H 2.909649 2.182531 1.091429 2.137707 2.770939 11 H 2.169869 1.092712 2.147100 2.722350 4.070636 12 H 2.169869 1.092712 2.147100 2.722350 4.070636 13 C 1.542880 2.509173 3.943997 5.029011 6.352714 14 H 2.178707 3.475919 4.793751 6.001955 7.273382 15 H 2.178409 2.736852 4.203168 5.109554 6.467475 16 H 2.178409 2.736852 4.203168 5.109554 6.467475 17 C 1.548233 2.569258 3.158939 4.544963 5.539191 18 H 2.178947 3.517306 4.168533 5.600276 6.572041 19 H 2.195203 2.845745 2.857045 4.273426 5.032088 20 H 2.182667 2.796979 3.475578 4.636035 5.669508 21 C 1.548233 2.569258 3.158939 4.544963 5.539191 22 H 2.178947 3.517306 4.168533 5.600276 6.572041 23 H 2.182667 2.796979 3.475578 4.636035 5.669508 24 H 2.195203 2.845745 2.857045 4.273426 5.032088 6 7 8 9 10 6 H 0.000000 7 H 1.780319 0.000000 8 O 2.541813 3.226021 0.000000 9 H 3.735960 2.698438 3.117427 0.000000 10 H 3.735960 2.698438 3.117427 1.772748 0.000000 11 H 4.755462 4.552645 2.674348 3.060044 2.493676 12 H 4.755462 4.552645 2.674348 2.493676 3.060044 13 C 7.150787 6.640160 5.066426 4.293451 4.293451 14 H 8.118597 7.466040 6.125956 5.028721 5.028721 15 H 7.194724 6.845110 4.992772 4.446597 4.787771 16 H 7.194724 6.845110 4.992772 4.787771 4.446597 17 C 6.477665 5.506865 5.089459 2.846051 3.546150 18 H 7.530103 6.475496 6.143620 3.863823 4.403532 19 H 6.012039 4.826166 5.047715 2.278620 3.130846 20 H 6.526807 5.747898 5.022927 3.062373 4.129520 21 C 6.477665 5.506865 5.089459 3.546150 2.846051 22 H 7.530103 6.475496 6.143620 4.403532 3.863823 23 H 6.526807 5.747898 5.022927 4.129520 3.062373 24 H 6.012039 4.826166 5.047715 3.130846 2.278620 11 12 13 14 15 11 H 0.000000 12 H 1.774334 0.000000 13 C 2.700184 2.700184 0.000000 14 H 3.710680 3.710680 1.093999 0.000000 15 H 3.041330 2.469078 1.093914 1.777769 0.000000 16 H 2.469078 3.041330 1.093914 1.777769 1.777199 17 C 3.498262 2.785438 2.511237 2.741239 2.751489 18 H 4.324124 3.772544 2.738569 2.512911 3.089002 19 H 3.838345 3.180988 3.477137 3.747997 3.761762 20 H 3.778042 2.567474 2.747720 3.083653 2.533980 21 C 2.785438 3.498262 2.511237 2.741239 3.472334 22 H 3.772544 4.324124 2.738569 2.512911 3.743675 23 H 2.567474 3.778042 2.747720 3.083653 3.757011 24 H 3.180988 3.838345 3.477137 3.747997 4.332726 16 17 18 19 20 16 H 0.000000 17 C 3.472334 0.000000 18 H 3.743675 1.093762 0.000000 19 H 4.332726 1.090921 1.768328 0.000000 20 H 3.757011 1.094175 1.776282 1.774685 0.000000 21 C 2.751489 2.524427 2.747770 2.784773 3.482283 22 H 3.089002 2.747770 2.516978 3.110059 3.748600 23 H 2.533980 3.482283 3.748600 3.795796 4.329330 24 H 3.761762 2.784773 3.110059 2.600532 3.795796 21 22 23 24 21 C 0.000000 22 H 1.093762 0.000000 23 H 1.094175 1.776282 0.000000 24 H 1.090921 1.768328 1.774685 0.000000 Stoichiometry C7H15NO Framework group CS[SG(C5H3NO),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605635 -0.509901 -0.000000 2 6 0 0.042502 -0.576367 -0.000000 3 6 0 -0.703321 0.778175 0.000000 4 6 0 -2.215531 0.561234 0.000000 5 7 0 -3.041211 1.722020 0.000000 6 1 0 -4.061943 1.606695 0.000000 7 1 0 -2.629893 2.664413 0.000000 8 8 0 -2.732880 -0.559964 -0.000000 9 1 0 -0.441148 1.358540 0.886374 10 1 0 -0.441148 1.358540 -0.886374 11 1 0 -0.275120 -1.129603 -0.887167 12 1 0 -0.275120 -1.129603 0.887167 13 6 0 2.136694 -1.958505 -0.000000 14 1 0 3.230690 -1.961095 -0.000000 15 1 0 1.784892 -2.490740 0.888599 16 1 0 1.784892 -2.490740 -0.888599 17 6 0 2.136694 0.212469 1.262213 18 1 0 3.230449 0.213974 1.258489 19 1 0 1.796858 1.248409 1.300266 20 1 0 1.792297 -0.301526 2.164665 21 6 0 2.136694 0.212469 -1.262213 22 1 0 3.230449 0.213974 -1.258489 23 1 0 1.792297 -0.301526 -2.164665 24 1 0 1.796858 1.248409 -1.300266 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0989008 0.7369960 0.6916128 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 165 basis functions, 312 primitive gaussians, 165 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 469.7574888298 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+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= 165 RedAO= T EigKep= 2.68D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514813/Gau-9970.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.866289 -0.000000 -0.000000 -0.499542 Ang= -59.94 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=141346150. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.774911913 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0103 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 0.004568192 -0.000000000 0.001979263 2 6 0.009538296 -0.000000000 -0.009359059 3 6 -0.009383291 0.000000000 0.003571539 4 6 0.005523567 -0.000000000 0.037940687 5 7 -0.015807482 0.000000000 -0.022930909 6 1 -0.000560816 0.000000000 -0.016207534 7 1 -0.013219044 0.000000000 0.010377764 8 8 0.019596266 -0.000000000 -0.011338814 9 1 0.004673102 -0.001096492 -0.001744854 10 1 0.004673102 0.001096492 -0.001744854 11 1 -0.003541022 -0.001053505 0.002516816 12 1 -0.003541022 0.001053505 0.002516816 13 6 0.006602849 -0.000000000 0.002743187 14 1 -0.001926930 0.000000000 -0.001454088 15 1 -0.002641104 -0.000610733 -0.000260105 16 1 -0.002641104 0.000610733 -0.000260105 17 6 -0.005189595 0.006763899 0.004226338 18 1 0.000366707 -0.001612893 -0.001696139 19 1 0.003328670 -0.001344193 -0.000296815 20 1 0.000537439 -0.002601632 -0.000406259 21 6 -0.005189595 -0.006763899 0.004226338 22 1 0.000366707 0.001612893 -0.001696139 23 1 0.000537439 0.002601632 -0.000406259 24 1 0.003328670 0.001344193 -0.000296815 ------------------------------------------------------------------- Cartesian Forces: Max 0.037940687 RMS 0.007457766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040100047 RMS 0.005162602 Search for a local minimum. Step number 2 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.94D-02 DEPred=-3.25D-02 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0068D+00 Trust test= 9.07D-01 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00234 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00238 0.03178 Eigenvalues --- 0.04187 0.04498 0.04858 0.04906 0.05109 Eigenvalues --- 0.05246 0.05453 0.05472 0.05572 0.05576 Eigenvalues --- 0.05602 0.05609 0.08809 0.09066 0.12535 Eigenvalues --- 0.12553 0.14197 0.14654 0.15735 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16147 0.21847 Eigenvalues --- 0.22568 0.24450 0.25624 0.26662 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28540 0.33190 Eigenvalues --- 0.34686 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35027 0.37225 0.39007 Eigenvalues --- 0.74401 RFO step: Lambda=-8.65035646D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.40103. Iteration 1 RMS(Cart)= 0.06937355 RMS(Int)= 0.00150965 Iteration 2 RMS(Cart)= 0.00260182 RMS(Int)= 0.00015340 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00015331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015331 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95656 -0.00648 0.01860 -0.04957 -0.03097 2.92559 R2 2.91562 0.00038 0.00218 -0.00038 0.00181 2.91743 R3 2.92574 -0.00210 0.00624 -0.01625 -0.01001 2.91572 R4 2.92574 -0.00210 0.00624 -0.01625 -0.01001 2.91572 R5 2.92208 -0.00496 0.00477 -0.02842 -0.02365 2.89843 R6 2.06493 0.00168 0.00206 0.00460 0.00665 2.07158 R7 2.06493 0.00168 0.00206 0.00460 0.00665 2.07158 R8 2.88692 -0.00190 -0.00933 0.00035 -0.00898 2.87794 R9 2.06250 0.00377 0.00108 0.01372 0.01480 2.07731 R10 2.06250 0.00377 0.00108 0.01372 0.01480 2.07731 R11 2.69190 -0.04010 -0.07238 -0.10770 -0.18008 2.51181 R12 2.33344 -0.02264 -0.03046 -0.01524 -0.04570 2.28773 R13 1.94118 -0.01619 -0.03242 -0.02840 -0.06081 1.88036 R14 1.94310 -0.01657 -0.03164 -0.03054 -0.06218 1.88092 R15 2.06736 0.00162 0.00303 0.00341 0.00644 2.07379 R16 2.06720 0.00161 0.00297 0.00344 0.00641 2.07360 R17 2.06720 0.00161 0.00297 0.00344 0.00641 2.07360 R18 2.06691 0.00165 0.00285 0.00372 0.00657 2.07349 R19 2.06154 0.00322 0.00070 0.01194 0.01263 2.07418 R20 2.06769 0.00176 0.00316 0.00385 0.00702 2.07471 R21 2.06691 0.00165 0.00285 0.00372 0.00657 2.07349 R22 2.06769 0.00176 0.00316 0.00385 0.00702 2.07471 R23 2.06154 0.00322 0.00070 0.01194 0.01263 2.07418 A1 1.87969 -0.00033 -0.01241 0.01241 0.00028 1.87996 A2 1.94177 -0.00019 0.01249 -0.02617 -0.01391 1.92786 A3 1.94177 -0.00019 0.01249 -0.02617 -0.01391 1.92786 A4 1.89653 0.00019 -0.00566 0.01876 0.01310 1.90963 A5 1.89653 0.00019 -0.00566 0.01876 0.01310 1.90963 A6 1.90636 0.00033 -0.00171 0.00464 0.00223 1.90859 A7 2.03161 -0.00334 0.04852 -0.06637 -0.01785 2.01376 A8 1.88801 0.00152 -0.00907 0.02190 0.01281 1.90082 A9 1.88801 0.00152 -0.00907 0.02190 0.01281 1.90082 A10 1.87896 0.00144 -0.01270 0.02514 0.01219 1.89115 A11 1.87896 0.00144 -0.01270 0.02514 0.01219 1.89115 A12 1.89478 -0.00270 -0.00636 -0.02762 -0.03458 1.86020 A13 1.93162 0.00236 0.00842 0.01459 0.02272 1.95434 A14 1.92831 0.00060 0.00709 0.00208 0.00909 1.93740 A15 1.92831 0.00060 0.00709 0.00208 0.00909 1.93740 A16 1.88945 -0.00091 -0.00850 0.00770 -0.00122 1.88823 A17 1.88945 -0.00091 -0.00850 0.00770 -0.00122 1.88823 A18 1.89556 -0.00188 -0.00604 -0.03485 -0.04110 1.85446 A19 2.04659 -0.01237 -0.01917 -0.04705 -0.06622 1.98037 A20 2.14560 0.00599 0.02053 0.01117 0.03170 2.17730 A21 2.09100 0.00637 -0.00136 0.03588 0.03451 2.12552 A22 2.07657 -0.00313 -0.00715 -0.01766 -0.02481 2.05175 A23 2.11178 0.00431 0.00697 0.02766 0.03463 2.14640 A24 2.09484 -0.00118 0.00018 -0.00999 -0.00981 2.08503 A25 1.92455 0.00161 0.00558 0.00663 0.01206 1.93661 A26 1.92423 0.00230 0.00545 0.01292 0.01818 1.94241 A27 1.92423 0.00230 0.00545 0.01292 0.01818 1.94241 A28 1.89700 -0.00203 -0.00547 -0.01075 -0.01636 1.88064 A29 1.89700 -0.00203 -0.00547 -0.01075 -0.01636 1.88064 A30 1.89621 -0.00232 -0.00578 -0.01189 -0.01789 1.87832 A31 1.91864 0.00156 0.00321 0.00963 0.01272 1.93136 A32 1.94405 0.00148 0.01340 -0.00358 0.00965 1.95370 A33 1.92332 0.00221 0.00509 0.01248 0.01738 1.94070 A34 1.88633 -0.00165 -0.00975 -0.00232 -0.01217 1.87416 A35 1.89463 -0.00196 -0.00642 -0.00805 -0.01459 1.88004 A36 1.89575 -0.00184 -0.00597 -0.00881 -0.01500 1.88074 A37 1.91864 0.00156 0.00321 0.00963 0.01272 1.93136 A38 1.92332 0.00221 0.00509 0.01248 0.01738 1.94070 A39 1.94405 0.00148 0.01340 -0.00358 0.00965 1.95370 A40 1.89463 -0.00196 -0.00642 -0.00805 -0.01459 1.88004 A41 1.88633 -0.00165 -0.00975 -0.00232 -0.01217 1.87416 A42 1.89575 -0.00184 -0.00597 -0.00881 -0.01500 1.88074 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02464 0.00078 0.00905 0.00451 0.01355 -1.01109 D3 1.02464 -0.00078 -0.00905 -0.00451 -0.01355 1.01109 D4 1.06495 0.00008 0.00712 -0.01540 -0.00806 1.05690 D5 -3.10128 0.00085 0.01617 -0.01089 0.00549 -3.09579 D6 -1.05200 -0.00070 -0.00192 -0.01992 -0.02161 -1.07361 D7 -1.06495 -0.00008 -0.00712 0.01540 0.00806 -1.05690 D8 1.05200 0.00070 0.00192 0.01992 0.02161 1.07361 D9 3.10128 -0.00085 -0.01617 0.01089 -0.00549 3.09579 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04680 -0.00003 0.00016 -0.00086 -0.00072 -1.04752 D12 1.04680 0.00003 -0.00016 0.00086 0.00072 1.04752 D13 -1.03627 -0.00030 0.00438 -0.01349 -0.00907 -1.04534 D14 1.05852 -0.00033 0.00454 -0.01435 -0.00979 1.04874 D15 -3.13106 -0.00028 0.00422 -0.01263 -0.00835 -3.13941 D16 1.03627 0.00030 -0.00438 0.01349 0.00907 1.04534 D17 3.13106 0.00028 -0.00422 0.01263 0.00835 3.13941 D18 -1.05852 0.00033 -0.00454 0.01435 0.00979 -1.04874 D19 3.10509 -0.00023 -0.01464 0.02066 0.00602 3.11111 D20 -1.08774 -0.00031 -0.01626 0.02181 0.00551 -1.08224 D21 1.01755 -0.00017 -0.01189 0.01674 0.00487 1.02242 D22 1.03856 0.00016 -0.00347 0.00928 0.00588 1.04444 D23 3.12891 0.00008 -0.00509 0.01042 0.00537 3.13428 D24 -1.04898 0.00022 -0.00072 0.00536 0.00473 -1.04425 D25 -1.02779 -0.00037 0.00778 -0.02682 -0.01908 -1.04687 D26 1.06257 -0.00045 0.00616 -0.02568 -0.01960 1.04297 D27 -3.11533 -0.00031 0.01053 -0.03074 -0.02024 -3.13556 D28 -3.10509 0.00023 0.01464 -0.02066 -0.00602 -3.11111 D29 -1.01755 0.00017 0.01189 -0.01674 -0.00487 -1.02242 D30 1.08774 0.00031 0.01626 -0.02181 -0.00551 1.08224 D31 -1.03856 -0.00016 0.00347 -0.00928 -0.00588 -1.04444 D32 1.04898 -0.00022 0.00072 -0.00536 -0.00473 1.04425 D33 -3.12891 -0.00008 0.00509 -0.01042 -0.00537 -3.13428 D34 1.02779 0.00037 -0.00778 0.02682 0.01908 1.04687 D35 3.11533 0.00031 -0.01053 0.03074 0.02024 3.13556 D36 -1.06257 0.00045 -0.00616 0.02568 0.01960 -1.04297 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -1.04903 0.00079 -0.00073 0.02042 0.01980 -1.02923 D39 1.04903 -0.00079 0.00073 -0.02042 -0.01980 1.02923 D40 1.01986 -0.00083 -0.01096 -0.00314 -0.01394 1.00592 D41 3.11242 -0.00005 -0.01170 0.01729 0.00586 3.11828 D42 -1.07271 -0.00162 -0.01023 -0.02356 -0.03374 -1.10645 D43 -1.01986 0.00083 0.01096 0.00314 0.01394 -1.00592 D44 1.07271 0.00162 0.01023 0.02356 0.03374 1.10645 D45 -3.11242 0.00005 0.01170 -0.01729 -0.00586 -3.11828 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.02589 -0.00161 -0.00855 -0.01646 -0.02485 1.00103 D49 -2.11571 -0.00161 -0.00855 -0.01646 -0.02485 -2.14056 D50 -1.02589 0.00161 0.00855 0.01646 0.02485 -1.00103 D51 2.11571 0.00161 0.00855 0.01646 0.02485 2.14056 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.040100 0.000450 NO RMS Force 0.005163 0.000300 NO Maximum Displacement 0.343448 0.001800 NO RMS Displacement 0.068686 0.001200 NO Predicted change in Energy=-6.961155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039579 0.000000 -0.008825 2 6 0 0.075540 0.000000 1.538914 3 6 0 1.476183 -0.000000 2.163962 4 6 0 1.421067 -0.000000 3.685906 5 7 0 2.620371 -0.000000 4.258991 6 1 0 2.655378 -0.000000 5.253421 7 1 0 3.469224 -0.000000 3.739231 8 8 0 0.402049 0.000000 4.339506 9 1 0 2.051586 -0.879367 1.841462 10 1 0 2.051586 0.879367 1.841462 11 1 0 -0.466680 0.878829 1.906861 12 1 0 -0.466680 -0.878829 1.906861 13 6 0 -1.441573 0.000000 -0.444273 14 1 0 -1.529139 0.000000 -1.538179 15 1 0 -1.967954 -0.885593 -0.066488 16 1 0 -1.967954 0.885593 -0.066488 17 6 0 0.737492 -1.258890 -0.564483 18 1 0 0.686738 -1.277760 -1.660387 19 1 0 1.798146 -1.296997 -0.284658 20 1 0 0.259807 -2.174573 -0.192052 21 6 0 0.737492 1.258890 -0.564483 22 1 0 0.686738 1.277760 -1.660387 23 1 0 0.259807 2.174573 -0.192052 24 1 0 1.798146 1.296997 -0.284658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548157 0.000000 3 C 2.604772 1.533782 0.000000 4 C 3.944559 2.533775 1.522942 0.000000 5 N 4.987458 3.724913 2.387113 1.329194 0.000000 6 H 5.876532 4.522513 3.306849 1.995151 0.995046 7 H 5.080392 4.044562 2.540410 2.048851 0.995340 8 O 4.363412 2.819561 2.426264 1.210616 2.219783 9 H 2.871414 2.183936 1.099263 2.138414 2.634625 10 H 2.871414 2.183936 1.099263 2.138414 2.634625 11 H 2.167600 1.096233 2.147826 2.738782 3.979288 12 H 2.167600 1.096233 2.147826 2.738782 3.979288 13 C 1.543835 2.496931 3.913591 5.025245 6.214506 14 H 2.190845 3.470374 4.768418 5.999565 7.129208 15 H 2.194947 2.745444 4.197770 5.133245 6.367635 16 H 2.194947 2.745444 4.197770 5.133245 6.367635 17 C 1.542934 2.539147 3.094331 4.485297 5.328784 18 H 2.186125 3.498823 4.108716 5.545698 6.356937 19 H 2.202463 2.824002 2.789553 4.194016 4.796145 20 H 2.193362 2.785492 3.429161 4.595199 5.487515 21 C 1.542934 2.539147 3.094331 4.485297 5.328784 22 H 2.186125 3.498823 4.108716 5.545698 6.356937 23 H 2.193362 2.785492 3.429161 4.595199 5.487515 24 H 2.202463 2.824002 2.789553 4.194016 4.796145 6 7 8 9 10 6 H 0.000000 7 H 1.719045 0.000000 8 O 2.431611 3.125363 0.000000 9 H 3.574816 2.526759 3.120013 0.000000 10 H 3.574816 2.526759 3.120013 1.758733 0.000000 11 H 4.660369 4.429589 2.728514 3.072001 2.519114 12 H 4.660369 4.429589 2.728514 2.519114 3.072001 13 C 7.017744 6.451173 5.126742 4.266149 4.266149 14 H 7.977218 7.268748 6.186814 5.001685 5.001685 15 H 7.103584 6.695572 5.080746 4.449384 4.786654 16 H 7.103584 6.695572 5.080746 4.786654 4.449384 17 C 6.253886 5.250630 5.074095 2.767571 3.476716 18 H 7.301298 6.207316 6.141046 3.779481 4.333469 19 H 5.752162 4.546030 5.001418 2.181521 3.053060 20 H 6.334091 5.521242 5.028322 3.003866 4.083160 21 C 6.253886 5.250630 5.074095 3.476716 2.767571 22 H 7.301298 6.207316 6.141046 4.333469 3.779481 23 H 6.334091 5.521242 5.028322 4.083160 3.003866 24 H 5.752162 4.546030 5.001418 3.053060 2.181521 11 12 13 14 15 11 H 0.000000 12 H 1.757657 0.000000 13 C 2.692692 2.692692 0.000000 14 H 3.710722 3.710722 1.097404 0.000000 15 H 3.043209 2.479512 1.097303 1.772768 0.000000 16 H 2.479512 3.043209 1.097303 1.772768 1.771186 17 C 3.482444 2.775251 2.519441 2.769568 2.776111 18 H 4.325102 3.770250 2.764292 2.560804 3.121170 19 H 3.829675 3.179160 3.493344 3.784751 3.794781 20 H 3.775775 2.571415 2.772557 3.121081 2.576850 21 C 2.775251 3.482444 2.519441 2.769568 3.488015 22 H 3.770250 4.325102 2.764292 2.560804 3.777301 23 H 2.571415 3.775775 2.772557 3.121081 3.787255 24 H 3.179160 3.829675 3.493344 3.784751 4.358304 16 17 18 19 20 16 H 0.000000 17 C 3.488015 0.000000 18 H 3.777301 1.097241 0.000000 19 H 4.358304 1.097606 1.768680 0.000000 20 H 3.787255 1.097890 1.772724 1.773472 0.000000 21 C 2.776111 2.517781 2.763725 2.781339 3.486482 22 H 3.121170 2.763725 2.555519 3.123656 3.775828 23 H 2.576850 3.486482 3.775828 3.798270 4.349145 24 H 3.794781 2.781339 3.123656 2.593994 3.798270 21 22 23 24 21 C 0.000000 22 H 1.097241 0.000000 23 H 1.097890 1.772724 0.000000 24 H 1.097606 1.768680 1.773472 0.000000 Stoichiometry C7H15NO Framework group CS[SG(C5H3NO),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.568489 -0.557545 0.000000 2 6 0 0.021119 -0.606890 0.000000 3 6 0 -0.680130 0.757198 -0.000000 4 6 0 -2.196727 0.618333 -0.000000 5 7 0 -2.835002 1.784250 -0.000000 6 1 0 -3.829850 1.764429 -0.000000 7 1 0 -2.362788 2.660443 -0.000000 8 8 0 -2.793206 -0.435139 -0.000000 9 1 0 -0.389813 1.349490 0.879367 10 1 0 -0.389813 1.349490 -0.879367 11 1 0 -0.316403 -1.168554 -0.878829 12 1 0 -0.316403 -1.168554 0.878829 13 6 0 2.084862 -2.012462 0.000000 14 1 0 3.181929 -2.039642 0.000000 15 1 0 1.736644 -2.558854 0.885593 16 1 0 1.736644 -2.558854 -0.885593 17 6 0 2.084862 0.169916 1.258890 18 1 0 3.181898 0.179603 1.277760 19 1 0 1.747039 1.213546 1.296997 20 1 0 1.739309 -0.327559 2.174573 21 6 0 2.084862 0.169916 -1.258890 22 1 0 3.181898 0.179603 -1.277760 23 1 0 1.739309 -0.327559 -2.174573 24 1 0 1.747039 1.213546 -1.296997 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1129519 0.7600974 0.7124588 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 165 basis functions, 312 primitive gaussians, 165 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 475.0841207990 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+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= 165 RedAO= T EigKep= 2.58D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514813/Gau-9970.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.000000 0.000000 0.016477 Ang= 1.89 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=141346150. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.776847779 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0092 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 0.000787232 -0.000000000 0.001186803 2 6 0.003659244 -0.000000000 -0.001786802 3 6 -0.005768951 0.000000000 -0.004716086 4 6 -0.009447565 0.000000000 -0.022488981 5 7 0.023560727 -0.000000000 0.011108542 6 1 0.002910757 -0.000000000 0.014602893 7 1 0.011101930 -0.000000000 -0.005353455 8 8 -0.023161870 0.000000000 0.009823309 9 1 -0.000295961 0.000868152 0.000493031 10 1 -0.000295961 -0.000868152 0.000493031 11 1 -0.000827178 -0.000647235 0.001025759 12 1 -0.000827178 0.000647235 0.001025759 13 6 0.001621359 -0.000000000 -0.001555959 14 1 -0.000209916 0.000000000 0.000082909 15 1 0.000579941 0.000122833 0.000042792 16 1 0.000579941 -0.000122833 0.000042792 17 6 -0.001052458 0.000162888 -0.001069015 18 1 -0.000016931 -0.000357919 0.000164470 19 1 -0.001082759 0.000154726 -0.001063659 20 1 0.000168873 0.000383911 -0.000044965 21 6 -0.001052458 -0.000162888 -0.001069015 22 1 -0.000016931 0.000357919 0.000164470 23 1 0.000168873 -0.000383911 -0.000044965 24 1 -0.001082759 -0.000154726 -0.001063659 ------------------------------------------------------------------- Cartesian Forces: Max 0.023560727 RMS 0.005745062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042680588 RMS 0.005070028 Search for a local minimum. Step number 3 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.94D-03 DEPred=-6.96D-03 R= 2.78D-01 Trust test= 2.78D-01 RLast= 2.71D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00234 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03193 Eigenvalues --- 0.03951 0.04612 0.04732 0.04911 0.04941 Eigenvalues --- 0.05197 0.05322 0.05351 0.05388 0.05419 Eigenvalues --- 0.05453 0.05459 0.08719 0.09276 0.12492 Eigenvalues --- 0.12735 0.14208 0.14649 0.15488 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.16106 0.21813 Eigenvalues --- 0.23505 0.25098 0.25717 0.28392 0.28519 Eigenvalues --- 0.28519 0.28519 0.28534 0.32326 0.34560 Eigenvalues --- 0.34801 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34975 0.36291 0.37196 0.45059 Eigenvalues --- 0.80214 RFO step: Lambda=-1.47594698D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.40788. Iteration 1 RMS(Cart)= 0.04583205 RMS(Int)= 0.00113067 Iteration 2 RMS(Cart)= 0.00121108 RMS(Int)= 0.00004162 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00004161 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004161 ClnCor: largest displacement from symmetrization is 8.11D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92559 0.00424 0.01263 -0.00511 0.00752 2.93311 R2 2.91743 -0.00207 -0.00074 -0.00358 -0.00432 2.91311 R3 2.91572 -0.00045 0.00408 -0.00542 -0.00133 2.91439 R4 2.91572 -0.00045 0.00408 -0.00542 -0.00133 2.91439 R5 2.89843 0.00034 0.00965 -0.00953 0.00012 2.89854 R6 2.07158 0.00023 -0.00271 0.00305 0.00034 2.07192 R7 2.07158 0.00023 -0.00271 0.00305 0.00034 2.07192 R8 2.87794 0.00751 0.00366 0.01197 0.01563 2.89357 R9 2.07731 -0.00099 -0.00604 0.00439 -0.00165 2.07566 R10 2.07731 -0.00099 -0.00604 0.00439 -0.00165 2.07566 R11 2.51181 0.04268 0.07345 0.00951 0.08296 2.59477 R12 2.28773 0.02480 0.01864 0.00429 0.02294 2.31067 R13 1.88036 0.01470 0.02480 -0.00009 0.02472 1.90508 R14 1.88092 0.01226 0.02536 -0.00453 0.02083 1.90175 R15 2.07379 -0.00007 -0.00263 0.00241 -0.00022 2.07358 R16 2.07360 -0.00036 -0.00261 0.00190 -0.00071 2.07289 R17 2.07360 -0.00036 -0.00261 0.00190 -0.00071 2.07289 R18 2.07349 -0.00016 -0.00268 0.00232 -0.00036 2.07312 R19 2.07418 -0.00132 -0.00515 0.00296 -0.00220 2.07198 R20 2.07471 -0.00041 -0.00286 0.00206 -0.00080 2.07391 R21 2.07349 -0.00016 -0.00268 0.00232 -0.00036 2.07312 R22 2.07471 -0.00041 -0.00286 0.00206 -0.00080 2.07391 R23 2.07418 -0.00132 -0.00515 0.00296 -0.00220 2.07198 A1 1.87996 -0.00042 -0.00011 -0.00591 -0.00601 1.87396 A2 1.92786 0.00104 0.00567 0.00423 0.00983 1.93769 A3 1.92786 0.00104 0.00567 0.00423 0.00983 1.93769 A4 1.90963 -0.00083 -0.00534 -0.00387 -0.00916 1.90047 A5 1.90963 -0.00083 -0.00534 -0.00387 -0.00916 1.90047 A6 1.90859 -0.00004 -0.00091 0.00486 0.00392 1.91251 A7 2.01376 0.00677 0.00728 0.01671 0.02380 2.03756 A8 1.90082 -0.00159 -0.00523 0.00666 0.00131 1.90213 A9 1.90082 -0.00159 -0.00523 0.00666 0.00131 1.90213 A10 1.89115 -0.00213 -0.00497 0.00316 -0.00199 1.88916 A11 1.89115 -0.00213 -0.00497 0.00316 -0.00199 1.88916 A12 1.86020 0.00024 0.01410 -0.04143 -0.02735 1.83285 A13 1.95434 0.00124 -0.00927 0.01725 0.00806 1.96239 A14 1.93740 -0.00011 -0.00371 0.00664 0.00296 1.94036 A15 1.93740 -0.00011 -0.00371 0.00664 0.00296 1.94036 A16 1.88823 -0.00057 0.00050 -0.00056 0.00002 1.88825 A17 1.88823 -0.00057 0.00050 -0.00056 0.00002 1.88825 A18 1.85446 0.00005 0.01677 -0.03223 -0.01547 1.83899 A19 1.98037 0.00540 0.02701 -0.01563 0.01138 1.99175 A20 2.17730 -0.00754 -0.01293 -0.00446 -0.01739 2.15991 A21 2.12552 0.00215 -0.01408 0.02009 0.00601 2.13153 A22 2.05175 0.00223 0.01012 -0.00380 0.00632 2.05808 A23 2.14640 0.00004 -0.01412 0.01680 0.00267 2.14908 A24 2.08503 -0.00227 0.00400 -0.01300 -0.00900 2.07603 A25 1.93661 0.00056 -0.00492 0.00812 0.00324 1.93986 A26 1.94241 -0.00063 -0.00742 0.00624 -0.00111 1.94130 A27 1.94241 -0.00063 -0.00742 0.00624 -0.00111 1.94130 A28 1.88064 0.00010 0.00667 -0.00729 -0.00058 1.88006 A29 1.88064 0.00010 0.00667 -0.00729 -0.00058 1.88006 A30 1.87832 0.00054 0.00730 -0.00729 0.00008 1.87840 A31 1.93136 0.00030 -0.00519 0.00637 0.00122 1.93258 A32 1.95370 0.00039 -0.00394 0.00655 0.00264 1.95634 A33 1.94070 -0.00020 -0.00709 0.00805 0.00100 1.94170 A34 1.87416 -0.00045 0.00496 -0.00842 -0.00344 1.87072 A35 1.88004 -0.00014 0.00595 -0.00836 -0.00236 1.87768 A36 1.88074 0.00007 0.00612 -0.00556 0.00058 1.88132 A37 1.93136 0.00030 -0.00519 0.00637 0.00122 1.93258 A38 1.94070 -0.00020 -0.00709 0.00805 0.00100 1.94170 A39 1.95370 0.00039 -0.00394 0.00655 0.00264 1.95634 A40 1.88004 -0.00014 0.00595 -0.00836 -0.00236 1.87768 A41 1.87416 -0.00045 0.00496 -0.00842 -0.00344 1.87072 A42 1.88074 0.00007 0.00612 -0.00556 0.00058 1.88132 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01109 0.00073 -0.00553 0.02101 0.01552 -0.99557 D3 1.01109 -0.00073 0.00553 -0.02101 -0.01552 0.99557 D4 1.05690 0.00066 0.00329 0.00585 0.00915 1.06604 D5 -3.09579 0.00139 -0.00224 0.02686 0.02467 -3.07112 D6 -1.07361 -0.00007 0.00881 -0.01516 -0.00637 -1.07998 D7 -1.05690 -0.00066 -0.00329 -0.00585 -0.00915 -1.06604 D8 1.07361 0.00007 -0.00881 0.01516 0.00637 1.07998 D9 3.09579 -0.00139 0.00224 -0.02686 -0.02467 3.07112 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04752 0.00009 0.00029 0.00040 0.00070 -1.04682 D12 1.04752 -0.00009 -0.00029 -0.00040 -0.00070 1.04682 D13 -1.04534 0.00053 0.00370 -0.00062 0.00309 -1.04225 D14 1.04874 0.00061 0.00399 -0.00022 0.00379 1.05252 D15 -3.13941 0.00044 0.00341 -0.00102 0.00238 -3.13702 D16 1.04534 -0.00053 -0.00370 0.00062 -0.00309 1.04225 D17 3.13941 -0.00044 -0.00341 0.00102 -0.00238 3.13702 D18 -1.04874 -0.00061 -0.00399 0.00022 -0.00379 -1.05252 D19 3.11111 -0.00099 -0.00245 -0.06795 -0.07042 3.04069 D20 -1.08224 -0.00109 -0.00225 -0.06993 -0.07218 -1.15442 D21 1.02242 -0.00088 -0.00198 -0.06693 -0.06892 0.95350 D22 1.04444 -0.00059 -0.00240 -0.06088 -0.06329 0.98115 D23 3.13428 -0.00070 -0.00219 -0.06286 -0.06505 3.06923 D24 -1.04425 -0.00048 -0.00193 -0.05986 -0.06178 -1.10604 D25 -1.04687 0.00095 0.00778 -0.05676 -0.04897 -1.09584 D26 1.04297 0.00084 0.00799 -0.05874 -0.05073 0.99224 D27 -3.13556 0.00106 0.00825 -0.05574 -0.04746 3.10016 D28 -3.11111 0.00099 0.00245 0.06795 0.07042 -3.04069 D29 -1.02242 0.00088 0.00198 0.06693 0.06892 -0.95350 D30 1.08224 0.00109 0.00225 0.06993 0.07218 1.15442 D31 -1.04444 0.00059 0.00240 0.06088 0.06329 -0.98115 D32 1.04425 0.00048 0.00193 0.05986 0.06178 1.10604 D33 -3.13428 0.00070 0.00219 0.06286 0.06505 -3.06923 D34 1.04687 -0.00095 -0.00778 0.05676 0.04897 1.09584 D35 3.13556 -0.00106 -0.00825 0.05574 0.04746 -3.10016 D36 -1.04297 -0.00084 -0.00799 0.05874 0.05073 -0.99224 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -1.02923 0.00004 -0.00808 0.01586 0.00776 -1.02147 D39 1.02923 -0.00004 0.00808 -0.01586 -0.00776 1.02147 D40 1.00592 -0.00097 0.00569 -0.02272 -0.01703 0.98888 D41 3.11828 -0.00093 -0.00239 -0.00686 -0.00928 3.10900 D42 -1.10645 -0.00101 0.01376 -0.03858 -0.02479 -1.13124 D43 -1.00592 0.00097 -0.00569 0.02272 0.01703 -0.98888 D44 1.10645 0.00101 -0.01376 0.03858 0.02479 1.13124 D45 -3.11828 0.00093 0.00239 0.00686 0.00928 -3.10900 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 1.00103 -0.00026 0.01014 -0.01916 -0.00903 0.99200 D49 -2.14056 -0.00026 0.01014 -0.01916 -0.00903 -2.14959 D50 -1.00103 0.00026 -0.01014 0.01916 0.00903 -0.99200 D51 2.14056 0.00026 -0.01014 0.01916 0.00903 2.14959 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.042681 0.000450 NO RMS Force 0.005070 0.000300 NO Maximum Displacement 0.201463 0.001800 NO RMS Displacement 0.045809 0.001200 NO Predicted change in Energy=-3.151218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049054 0.000000 -0.024301 2 6 0 0.092547 0.000000 1.527225 3 6 0 1.481114 -0.000000 2.178804 4 6 0 1.408951 -0.000000 3.708315 5 7 0 2.634338 -0.000000 4.327841 6 1 0 2.653677 -0.000000 5.335780 7 1 0 3.505463 -0.000000 3.823945 8 8 0 0.361424 0.000000 4.339036 9 1 0 2.067453 -0.873546 1.863228 10 1 0 2.067453 0.873546 1.863228 11 1 0 -0.461269 0.869927 1.899560 12 1 0 -0.461269 -0.869927 1.899560 13 6 0 -1.434516 0.000000 -0.443106 14 1 0 -1.537425 0.000000 -1.535559 15 1 0 -1.955739 -0.885313 -0.058669 16 1 0 -1.955739 0.885313 -0.058669 17 6 0 0.729451 -1.260061 -0.596818 18 1 0 0.606611 -1.306778 -1.685967 19 1 0 1.806328 -1.276639 -0.391268 20 1 0 0.293325 -2.174310 -0.174473 21 6 0 0.729451 1.260061 -0.596818 22 1 0 0.606611 1.306778 -1.685967 23 1 0 0.293325 2.174310 -0.174473 24 1 0 1.806328 1.276639 -0.391268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552136 0.000000 3 C 2.627635 1.533843 0.000000 4 C 3.972624 2.547562 1.531212 0.000000 5 N 5.062098 3.782083 2.438911 1.373093 0.000000 6 H 5.959407 4.589605 3.367699 2.048898 1.008125 7 H 5.172597 4.113748 2.608539 2.099698 1.006365 8 O 4.374504 2.824638 2.433169 1.222753 2.272942 9 H 2.898238 2.185461 1.098392 2.145006 2.675585 10 H 2.898238 2.185461 1.098392 2.145006 2.675585 11 H 2.172198 1.096411 2.146532 2.743372 4.029405 12 H 2.172198 1.096411 2.146532 2.743372 4.029405 13 C 1.541550 2.492815 3.921136 5.031858 6.270367 14 H 2.191076 3.469503 4.786237 6.014926 7.196045 15 H 2.191838 2.737574 4.195477 5.127873 6.410465 16 H 2.191838 2.737574 4.195477 5.127873 6.410465 17 C 1.542229 2.550482 3.139558 4.536919 5.428500 18 H 2.186246 3.506641 4.172395 5.608002 6.479601 19 H 2.202836 2.871841 2.888051 4.312110 4.958366 20 H 2.193136 2.768342 3.417072 4.587842 5.520761 21 C 1.542229 2.550482 3.139558 4.536919 5.428500 22 H 2.186246 3.506641 4.172395 5.608002 6.479601 23 H 2.193136 2.768342 3.417072 4.587842 5.520761 24 H 2.202836 2.871841 2.888051 4.312110 4.958366 6 7 8 9 10 6 H 0.000000 7 H 1.735277 0.000000 8 O 2.499584 3.185954 0.000000 9 H 3.628410 2.583673 3.131014 0.000000 10 H 3.628410 2.583673 3.131014 1.747093 0.000000 11 H 4.718820 4.493884 2.717469 3.071719 2.528986 12 H 4.718820 4.493884 2.717469 2.528986 3.071719 13 C 7.078760 6.527719 5.108257 4.283229 4.283229 14 H 8.048641 7.359008 6.173856 5.030903 5.030903 15 H 7.150565 6.758935 5.049043 4.458688 4.793052 16 H 7.150565 6.758935 5.049043 4.793052 4.458688 17 C 6.362870 5.370022 5.107431 2.826918 3.520562 18 H 7.429877 6.361614 6.169963 3.862452 4.414143 19 H 5.928480 4.720686 5.108163 2.305086 3.126377 20 H 6.376659 5.570710 5.010393 2.998624 4.072983 21 C 6.362870 5.370022 5.107431 3.520562 2.826918 22 H 7.429877 6.361614 6.169963 4.414143 3.862452 23 H 6.376659 5.570710 5.010393 4.072983 2.998624 24 H 5.928480 4.720686 5.108163 3.126377 2.305086 11 12 13 14 15 11 H 0.000000 12 H 1.739854 0.000000 13 C 2.681803 2.681803 0.000000 14 H 3.703367 3.703367 1.097289 0.000000 15 H 3.024727 2.463400 1.096925 1.771996 0.000000 16 H 2.463400 3.024727 1.096925 1.771996 1.770627 17 C 3.490926 2.793192 2.508811 2.758209 2.764107 18 H 4.328327 3.766591 2.723705 2.515388 3.064533 19 H 3.872678 3.248893 3.483614 3.757645 3.796960 20 H 3.760108 2.563678 2.790201 3.151480 2.594843 21 C 2.793192 3.490926 2.508811 2.758209 3.478862 22 H 3.766591 4.328327 2.723705 2.515388 3.744195 23 H 2.563678 3.760108 2.790201 3.151480 3.799078 24 H 3.248893 3.872678 3.483614 3.757645 4.351759 16 17 18 19 20 16 H 0.000000 17 C 3.478862 0.000000 18 H 3.744195 1.097050 0.000000 19 H 4.351759 1.096444 1.765354 0.000000 20 H 3.799078 1.097467 1.770698 1.772567 0.000000 21 C 2.764107 2.520122 2.791056 2.763469 3.487619 22 H 3.064533 2.791056 2.613555 3.128835 3.807983 23 H 2.594843 3.487619 3.807983 3.774285 4.348621 24 H 3.796960 2.763469 3.128835 2.553278 3.774285 21 22 23 24 21 C 0.000000 22 H 1.097050 0.000000 23 H 1.097467 1.770698 0.000000 24 H 1.096444 1.765354 1.772567 0.000000 Stoichiometry C7H15NO Framework group CS[SG(C5H3NO),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593701 -0.519933 -0.000000 2 6 0 0.042992 -0.586481 0.000000 3 6 0 -0.705334 0.752429 0.000000 4 6 0 -2.225887 0.572076 0.000000 5 7 0 -2.930680 1.750488 0.000000 6 1 0 -3.937456 1.698361 0.000000 7 1 0 -2.489773 2.655126 0.000000 8 8 0 -2.780803 -0.517507 0.000000 9 1 0 -0.432096 1.359655 0.873546 10 1 0 -0.432096 1.359655 -0.873546 11 1 0 -0.289167 -1.165286 -0.869927 12 1 0 -0.289167 -1.165286 0.869927 13 6 0 2.116570 -1.970100 -0.000000 14 1 0 3.213568 -1.995346 -0.000000 15 1 0 1.770030 -2.517252 0.885313 16 1 0 1.770030 -2.517252 -0.885313 17 6 0 2.116570 0.199319 1.260061 18 1 0 3.211685 0.153958 1.306778 19 1 0 1.835236 1.258926 1.276639 20 1 0 1.726188 -0.265636 2.174310 21 6 0 2.116570 0.199319 -1.260061 22 1 0 3.211685 0.153958 -1.306778 23 1 0 1.726188 -0.265636 -2.174310 24 1 0 1.835236 1.258926 -1.276639 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0926391 0.7467584 0.6998104 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 165 basis functions, 312 primitive gaussians, 165 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.0019580185 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+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= 165 RedAO= T EigKep= 2.69D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514813/Gau-9970.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999951 0.000000 -0.000000 -0.009916 Ang= -1.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=141346150. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.779540763 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0098 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 0.000663177 -0.000000000 0.001589589 2 6 0.000682903 -0.000000000 0.000757393 3 6 -0.000552924 0.000000000 -0.001761906 4 6 0.001701155 -0.000000000 -0.000603156 5 7 -0.005119332 0.000000000 0.000113633 6 1 0.000681559 -0.000000000 0.001684220 7 1 0.001207440 -0.000000000 -0.001134161 8 8 0.001944221 -0.000000000 -0.000472944 9 1 -0.000485567 -0.000703888 0.000356960 10 1 -0.000485567 0.000703888 0.000356960 11 1 0.000188599 0.000753695 -0.000139656 12 1 0.000188599 -0.000753695 -0.000139656 13 6 -0.000375825 0.000000000 -0.000669961 14 1 0.000203597 -0.000000000 0.000117915 15 1 0.000169310 -0.000021488 0.000081864 16 1 0.000169310 0.000021488 0.000081864 17 6 -0.000216988 -0.000003493 -0.000293979 18 1 0.000037362 0.000124342 0.000021426 19 1 -0.000078143 0.000125366 0.000170779 20 1 -0.000132556 0.000263214 -0.000007704 21 6 -0.000216988 0.000003493 -0.000293979 22 1 0.000037362 -0.000124342 0.000021426 23 1 -0.000132556 -0.000263214 -0.000007704 24 1 -0.000078143 -0.000125366 0.000170779 ------------------------------------------------------------------- Cartesian Forces: Max 0.005119332 RMS 0.000843291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002585929 RMS 0.000519988 Search for a local minimum. Step number 4 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.69D-03 DEPred=-3.15D-03 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 8.4853D-01 8.7129D-01 Trust test= 8.55D-01 RLast= 2.90D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00234 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00251 0.03021 Eigenvalues --- 0.03866 0.04380 0.04722 0.04968 0.04984 Eigenvalues --- 0.05207 0.05297 0.05361 0.05399 0.05402 Eigenvalues --- 0.05443 0.05459 0.09004 0.09342 0.12689 Eigenvalues --- 0.12806 0.14195 0.14680 0.15332 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16042 0.16126 0.21795 Eigenvalues --- 0.23898 0.25043 0.25737 0.28274 0.28519 Eigenvalues --- 0.28519 0.28519 0.28556 0.33075 0.34520 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35029 0.37195 0.39471 0.47256 Eigenvalues --- 0.83763 RFO step: Lambda=-1.50143033D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06052. Iteration 1 RMS(Cart)= 0.01223529 RMS(Int)= 0.00014697 Iteration 2 RMS(Cart)= 0.00015434 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000315 ClnCor: largest displacement from symmetrization is 5.95D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93311 -0.00098 -0.00046 -0.00106 -0.00151 2.93160 R2 2.91311 -0.00006 0.00026 -0.00043 -0.00017 2.91294 R3 2.91439 -0.00055 0.00008 -0.00129 -0.00121 2.91318 R4 2.91439 -0.00055 0.00008 -0.00129 -0.00121 2.91318 R5 2.89854 -0.00163 -0.00001 -0.00419 -0.00420 2.89434 R6 2.07192 0.00046 -0.00002 0.00106 0.00104 2.07296 R7 2.07192 0.00046 -0.00002 0.00106 0.00104 2.07296 R8 2.89357 -0.00043 -0.00095 -0.00035 -0.00130 2.89227 R9 2.07566 0.00020 0.00010 0.00005 0.00015 2.07581 R10 2.07566 0.00020 0.00010 0.00005 0.00015 2.07581 R11 2.59477 -0.00259 -0.00502 0.00031 -0.00471 2.59006 R12 2.31067 -0.00191 -0.00139 -0.00065 -0.00204 2.30863 R13 1.90508 0.00170 -0.00150 0.00606 0.00456 1.90964 R14 1.90175 0.00161 -0.00126 0.00565 0.00439 1.90615 R15 2.07358 -0.00014 0.00001 -0.00042 -0.00040 2.07317 R16 2.07289 -0.00004 0.00004 -0.00020 -0.00015 2.07273 R17 2.07289 -0.00004 0.00004 -0.00020 -0.00015 2.07273 R18 2.07312 -0.00003 0.00002 -0.00017 -0.00015 2.07297 R19 2.07198 -0.00005 0.00013 -0.00055 -0.00042 2.07156 R20 2.07391 -0.00017 0.00005 -0.00055 -0.00050 2.07341 R21 2.07312 -0.00003 0.00002 -0.00017 -0.00015 2.07297 R22 2.07391 -0.00017 0.00005 -0.00055 -0.00050 2.07341 R23 2.07198 -0.00005 0.00013 -0.00055 -0.00042 2.07156 A1 1.87396 0.00033 0.00036 0.00256 0.00292 1.87688 A2 1.93769 -0.00004 -0.00059 0.00247 0.00188 1.93957 A3 1.93769 -0.00004 -0.00059 0.00247 0.00188 1.93957 A4 1.90047 -0.00017 0.00055 -0.00344 -0.00290 1.89757 A5 1.90047 -0.00017 0.00055 -0.00344 -0.00290 1.89757 A6 1.91251 0.00008 -0.00024 -0.00080 -0.00104 1.91147 A7 2.03756 -0.00079 -0.00144 -0.00121 -0.00265 2.03491 A8 1.90213 0.00015 -0.00008 -0.00099 -0.00107 1.90106 A9 1.90213 0.00015 -0.00008 -0.00099 -0.00107 1.90106 A10 1.88916 0.00018 0.00012 -0.00115 -0.00103 1.88814 A11 1.88916 0.00018 0.00012 -0.00115 -0.00103 1.88814 A12 1.83285 0.00023 0.00166 0.00639 0.00805 1.84090 A13 1.96239 -0.00050 -0.00049 -0.00420 -0.00470 1.95770 A14 1.94036 -0.00000 -0.00018 -0.00046 -0.00065 1.93971 A15 1.94036 -0.00000 -0.00018 -0.00046 -0.00065 1.93971 A16 1.88825 0.00004 -0.00000 -0.00200 -0.00200 1.88624 A17 1.88825 0.00004 -0.00000 -0.00200 -0.00200 1.88624 A18 1.83899 0.00048 0.00094 0.00991 0.01084 1.84983 A19 1.99175 0.00179 -0.00069 0.00815 0.00746 1.99921 A20 2.15991 -0.00021 0.00105 -0.00203 -0.00098 2.15893 A21 2.13153 -0.00159 -0.00036 -0.00612 -0.00648 2.12505 A22 2.05808 0.00106 -0.00038 0.00671 0.00633 2.06441 A23 2.14908 -0.00089 -0.00016 -0.00550 -0.00566 2.14342 A24 2.07603 -0.00017 0.00054 -0.00122 -0.00067 2.07536 A25 1.93986 -0.00019 -0.00020 -0.00093 -0.00113 1.93873 A26 1.94130 -0.00018 0.00007 -0.00146 -0.00139 1.93991 A27 1.94130 -0.00018 0.00007 -0.00146 -0.00139 1.93991 A28 1.88006 0.00020 0.00003 0.00142 0.00145 1.88151 A29 1.88006 0.00020 0.00003 0.00142 0.00145 1.88151 A30 1.87840 0.00018 -0.00000 0.00125 0.00124 1.87964 A31 1.93258 -0.00002 -0.00007 -0.00018 -0.00025 1.93233 A32 1.95634 -0.00021 -0.00016 -0.00085 -0.00101 1.95534 A33 1.94170 -0.00026 -0.00006 -0.00181 -0.00187 1.93983 A34 1.87072 0.00014 0.00021 0.00077 0.00098 1.87170 A35 1.87768 0.00016 0.00014 0.00100 0.00115 1.87883 A36 1.88132 0.00022 -0.00004 0.00125 0.00122 1.88254 A37 1.93258 -0.00002 -0.00007 -0.00018 -0.00025 1.93233 A38 1.94170 -0.00026 -0.00006 -0.00181 -0.00187 1.93983 A39 1.95634 -0.00021 -0.00016 -0.00085 -0.00101 1.95534 A40 1.87768 0.00016 0.00014 0.00100 0.00115 1.87883 A41 1.87072 0.00014 0.00021 0.00077 0.00098 1.87170 A42 1.88132 0.00022 -0.00004 0.00125 0.00122 1.88254 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.99557 -0.00022 -0.00094 -0.00325 -0.00419 -0.99976 D3 0.99557 0.00022 0.00094 0.00325 0.00419 0.99976 D4 1.06604 0.00002 -0.00055 0.00120 0.00065 1.06669 D5 -3.07112 -0.00019 -0.00149 -0.00205 -0.00354 -3.07466 D6 -1.07998 0.00024 0.00039 0.00446 0.00484 -1.07514 D7 -1.06604 -0.00002 0.00055 -0.00120 -0.00065 -1.06669 D8 1.07998 -0.00024 -0.00039 -0.00446 -0.00484 1.07514 D9 3.07112 0.00019 0.00149 0.00205 0.00354 3.07466 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04682 0.00001 -0.00004 0.00019 0.00015 -1.04667 D12 1.04682 -0.00001 0.00004 -0.00019 -0.00015 1.04667 D13 -1.04225 0.00005 -0.00019 0.00250 0.00231 -1.03994 D14 1.05252 0.00005 -0.00023 0.00269 0.00246 1.05498 D15 -3.13702 0.00004 -0.00014 0.00231 0.00217 -3.13486 D16 1.04225 -0.00005 0.00019 -0.00250 -0.00231 1.03994 D17 3.13702 -0.00004 0.00014 -0.00231 -0.00217 3.13486 D18 -1.05252 -0.00005 0.00023 -0.00269 -0.00246 -1.05498 D19 3.04069 0.00016 0.00426 0.02364 0.02790 3.06859 D20 -1.15442 0.00019 0.00437 0.02393 0.02830 -1.12612 D21 0.95350 0.00014 0.00417 0.02368 0.02785 0.98135 D22 0.98115 -0.00012 0.00383 0.02117 0.02500 1.00615 D23 3.06923 -0.00009 0.00394 0.02146 0.02540 3.09463 D24 -1.10604 -0.00014 0.00374 0.02121 0.02495 -1.08109 D25 -1.09584 0.00013 0.00296 0.02787 0.03083 -1.06500 D26 0.99224 0.00016 0.00307 0.02816 0.03123 1.02348 D27 3.10016 0.00012 0.00287 0.02791 0.03078 3.13094 D28 -3.04069 -0.00016 -0.00426 -0.02364 -0.02790 -3.06859 D29 -0.95350 -0.00014 -0.00417 -0.02368 -0.02785 -0.98135 D30 1.15442 -0.00019 -0.00437 -0.02393 -0.02830 1.12612 D31 -0.98115 0.00012 -0.00383 -0.02117 -0.02500 -1.00615 D32 1.10604 0.00014 -0.00374 -0.02121 -0.02495 1.08109 D33 -3.06923 0.00009 -0.00394 -0.02146 -0.02540 -3.09463 D34 1.09584 -0.00013 -0.00296 -0.02787 -0.03083 1.06500 D35 -3.10016 -0.00012 -0.00287 -0.02791 -0.03078 -3.13094 D36 -0.99224 -0.00016 -0.00307 -0.02816 -0.03123 -1.02348 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.02147 -0.00030 -0.00047 -0.00588 -0.00635 -1.02782 D39 1.02147 0.00030 0.00047 0.00588 0.00635 1.02782 D40 0.98888 0.00022 0.00103 0.00315 0.00418 0.99306 D41 3.10900 -0.00008 0.00056 -0.00273 -0.00217 3.10683 D42 -1.13124 0.00052 0.00150 0.00903 0.01053 -1.12071 D43 -0.98888 -0.00022 -0.00103 -0.00315 -0.00418 -0.99306 D44 1.13124 -0.00052 -0.00150 -0.00903 -0.01053 1.12071 D45 -3.10900 0.00008 -0.00056 0.00273 0.00217 -3.10683 D46 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D47 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.99200 0.00030 0.00055 0.00477 0.00532 0.99732 D49 -2.14959 0.00030 0.00055 0.00477 0.00532 -2.14427 D50 -0.99200 -0.00030 -0.00055 -0.00477 -0.00532 -0.99732 D51 2.14959 -0.00030 -0.00055 -0.00477 -0.00532 2.14427 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002586 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.042883 0.001800 NO RMS Displacement 0.012236 0.001200 NO Predicted change in Energy=-7.376127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048730 0.000000 -0.020724 2 6 0 0.095840 0.000000 1.529895 3 6 0 1.485629 -0.000000 2.173593 4 6 0 1.413955 -0.000000 3.702439 5 7 0 2.632654 -0.000000 4.329588 6 1 0 2.651194 -0.000000 5.339956 7 1 0 3.506552 -0.000000 3.825845 8 8 0 0.366922 0.000000 4.331891 9 1 0 2.067542 -0.877207 1.859709 10 1 0 2.067542 0.877207 1.859709 11 1 0 -0.453967 0.873045 1.902501 12 1 0 -0.453967 -0.873045 1.902501 13 6 0 -1.434512 0.000000 -0.440358 14 1 0 -1.535541 0.000000 -1.532773 15 1 0 -1.954659 -0.885650 -0.055473 16 1 0 -1.954659 0.885650 -0.055473 17 6 0 0.726099 -1.259077 -0.597264 18 1 0 0.624005 -1.289136 -1.689060 19 1 0 1.798109 -1.289813 -0.370219 20 1 0 0.270632 -2.172758 -0.195286 21 6 0 0.726099 1.259077 -0.597264 22 1 0 0.624005 1.289136 -1.689060 23 1 0 0.270632 2.172758 -0.195286 24 1 0 1.798109 1.289813 -0.370219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551334 0.000000 3 C 2.622920 1.531620 0.000000 4 C 3.965575 2.541137 1.530525 0.000000 5 N 5.059830 3.778056 2.442126 1.370599 0.000000 6 H 5.959002 4.587635 3.374077 2.052369 1.010537 7 H 5.172294 4.111489 2.610376 2.096232 1.008690 8 O 4.364230 2.815078 2.430998 1.221674 2.265734 9 H 2.895017 2.183090 1.098472 2.142971 2.681259 10 H 2.895017 2.183090 1.098472 2.142971 2.681259 11 H 2.171107 1.096964 2.144231 2.736991 4.022460 12 H 2.171107 1.096964 2.144231 2.736991 4.022460 13 C 1.541460 2.494769 3.919179 5.027578 6.268511 14 H 2.190024 3.470063 4.781696 6.008908 7.193130 15 H 2.190696 2.739035 4.193887 5.123851 6.407541 16 H 2.190696 2.739035 4.193887 5.123851 6.407541 17 C 1.541591 2.550942 3.136847 4.532756 5.430847 18 H 2.185442 3.507491 4.162254 5.599478 6.474617 19 H 2.201384 2.858631 2.869188 4.289258 4.944519 20 H 2.191025 2.779870 3.436377 4.606553 5.547478 21 C 1.541591 2.550942 3.136847 4.532756 5.430847 22 H 2.185442 3.507491 4.162254 5.599478 6.474617 23 H 2.191025 2.779870 3.436377 4.606553 5.547478 24 H 2.201384 2.858631 2.869188 4.289258 4.944519 6 7 8 9 10 6 H 0.000000 7 H 1.739014 0.000000 8 O 2.496817 3.180151 0.000000 9 H 3.636242 2.589581 3.126226 0.000000 10 H 3.636242 2.589581 3.126226 1.754415 0.000000 11 H 4.713844 4.488559 2.708874 3.069727 2.521876 12 H 4.713844 4.488559 2.708874 2.521876 3.069727 13 C 7.078490 6.527985 5.100933 4.280676 4.280676 14 H 8.047555 7.357817 6.165520 5.025996 5.025996 15 H 7.149050 6.758241 5.042130 4.454896 4.791001 16 H 7.149050 6.758241 5.042130 4.791001 4.454896 17 C 6.367248 5.374019 5.100083 2.825246 3.521349 18 H 7.428218 6.354929 6.162776 3.853212 4.401205 19 H 5.915865 4.710556 5.081510 2.283728 3.121082 20 H 6.405221 5.600138 5.022497 3.021646 4.093187 21 C 6.367248 5.374019 5.100083 3.521349 2.825246 22 H 7.428218 6.354929 6.162776 4.401205 3.853212 23 H 6.405221 5.600138 5.022497 4.093187 3.021646 24 H 5.915865 4.710556 5.081510 3.121082 2.283728 11 12 13 14 15 11 H 0.000000 12 H 1.746089 0.000000 13 C 2.685640 2.685640 0.000000 14 H 3.705822 3.705822 1.097076 0.000000 15 H 3.029644 2.466961 1.096843 1.772696 0.000000 16 H 2.466961 3.029644 1.096843 1.772696 1.771300 17 C 3.491035 2.791129 2.505620 2.752356 2.760335 18 H 4.328551 3.772858 2.731047 2.519907 3.079109 19 H 3.862001 3.226576 3.481146 3.758773 3.787569 20 H 3.768643 2.571966 2.772806 3.126022 2.574513 21 C 2.791129 3.491035 2.505620 2.752356 3.475608 22 H 3.772858 4.328551 2.731047 2.519907 3.748040 23 H 2.571966 3.768643 2.772806 3.126022 3.784882 24 H 3.226576 3.862001 3.481146 3.758773 4.349135 16 17 18 19 20 16 H 0.000000 17 C 3.475608 0.000000 18 H 3.748040 1.096970 0.000000 19 H 4.349135 1.096221 1.765747 0.000000 20 H 3.784882 1.097202 1.771164 1.772958 0.000000 21 C 2.760335 2.518153 2.774135 2.774454 3.485187 22 H 3.079109 2.774135 2.578272 3.125514 3.786944 23 H 2.574513 3.485187 3.786944 3.788560 4.345517 24 H 3.787569 2.774454 3.125514 2.579626 3.788560 21 22 23 24 21 C 0.000000 22 H 1.096970 0.000000 23 H 1.097202 1.771164 0.000000 24 H 1.096221 1.765747 1.772958 0.000000 Stoichiometry C7H15NO Framework group CS[SG(C5H3NO),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590280 -0.518844 0.000000 2 6 0 0.040322 -0.584170 -0.000000 3 6 0 -0.702349 0.755345 0.000000 4 6 0 -2.221988 0.573125 -0.000000 5 7 0 -2.935761 1.743198 -0.000000 6 1 0 -3.944817 1.688508 -0.000000 7 1 0 -2.496637 2.651287 0.000000 8 8 0 -2.773949 -0.516750 -0.000000 9 1 0 -0.431438 1.358465 0.877207 10 1 0 -0.431438 1.358465 -0.877207 11 1 0 -0.291483 -1.159521 -0.873045 12 1 0 -0.291483 -1.159521 0.873045 13 6 0 2.116244 -1.967796 -0.000000 14 1 0 3.213107 -1.989436 0.000000 15 1 0 1.770044 -2.514454 0.885650 16 1 0 1.770044 -2.514454 -0.885650 17 6 0 2.116244 0.198505 1.259077 18 1 0 3.212566 0.175758 1.289136 19 1 0 1.812148 1.251254 1.289813 20 1 0 1.748311 -0.284881 2.172758 21 6 0 2.116244 0.198505 -1.259077 22 1 0 3.212566 0.175758 -1.289136 23 1 0 1.748311 -0.284881 -2.172758 24 1 0 1.812148 1.251254 -1.289813 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1032935 0.7475673 0.7009255 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 165 basis functions, 312 primitive gaussians, 165 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.3554414254 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+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= 165 RedAO= T EigKep= 2.66D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514813/Gau-9970.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000457 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=141346150. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.779606355 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0098 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 0.000213625 -0.000000000 0.000329633 2 6 0.000032146 -0.000000000 -0.000181013 3 6 0.000046679 -0.000000000 -0.000479013 4 6 0.001016314 -0.000000000 0.000465525 5 7 -0.000120006 0.000000000 -0.000077289 6 1 0.000122805 -0.000000000 -0.000637077 7 1 -0.000186197 0.000000000 0.000257354 8 8 -0.000883203 0.000000000 0.000174289 9 1 0.000026669 0.000007878 0.000042796 10 1 0.000026669 -0.000007878 0.000042796 11 1 -0.000088193 -0.000052419 -0.000034894 12 1 -0.000088193 0.000052419 -0.000034894 13 6 -0.000217668 0.000000000 -0.000160087 14 1 0.000029153 -0.000000000 0.000042400 15 1 -0.000031622 0.000002203 0.000001354 16 1 -0.000031622 -0.000002203 0.000001354 17 6 -0.000030630 0.000040210 0.000060442 18 1 -0.000054648 0.000010685 0.000048335 19 1 0.000093530 -0.000030231 -0.000045436 20 1 0.000058070 -0.000009139 0.000060042 21 6 -0.000030630 -0.000040210 0.000060442 22 1 -0.000054648 -0.000010685 0.000048335 23 1 0.000058070 0.000009139 0.000060042 24 1 0.000093530 0.000030231 -0.000045436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016314 RMS 0.000210463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847649 RMS 0.000139774 Search for a local minimum. Step number 5 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.56D-05 DEPred=-7.38D-05 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.4270D+00 3.7222D-01 Trust test= 8.89D-01 RLast= 1.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00234 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00268 0.03050 Eigenvalues --- 0.03920 0.04245 0.04683 0.04946 0.04994 Eigenvalues --- 0.05236 0.05310 0.05395 0.05415 0.05420 Eigenvalues --- 0.05452 0.05484 0.08965 0.09255 0.12659 Eigenvalues --- 0.12762 0.14206 0.14635 0.15217 0.15653 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16089 0.16171 0.21799 Eigenvalues --- 0.24020 0.25031 0.26293 0.28115 0.28498 Eigenvalues --- 0.28519 0.28519 0.28984 0.33352 0.34481 Eigenvalues --- 0.34770 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34834 0.35505 0.37218 0.38521 0.48558 Eigenvalues --- 0.86437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.45648603D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56236 0.43764 Iteration 1 RMS(Cart)= 0.00561566 RMS(Int)= 0.00003193 Iteration 2 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 ClnCor: largest displacement from symmetrization is 5.69D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93160 -0.00046 0.00066 -0.00231 -0.00165 2.92995 R2 2.91294 0.00027 0.00007 0.00069 0.00076 2.91370 R3 2.91318 -0.00003 0.00053 -0.00076 -0.00023 2.91295 R4 2.91318 -0.00003 0.00053 -0.00076 -0.00023 2.91295 R5 2.89434 -0.00005 0.00184 -0.00236 -0.00052 2.89382 R6 2.07296 -0.00001 -0.00046 0.00052 0.00006 2.07302 R7 2.07296 -0.00001 -0.00046 0.00052 0.00006 2.07302 R8 2.89227 0.00019 0.00057 0.00001 0.00058 2.89286 R9 2.07581 -0.00000 -0.00007 0.00012 0.00005 2.07586 R10 2.07581 -0.00000 -0.00007 0.00012 0.00005 2.07586 R11 2.59006 -0.00037 0.00206 -0.00334 -0.00128 2.58878 R12 2.30863 0.00085 0.00089 0.00003 0.00092 2.30955 R13 1.90964 -0.00063 -0.00200 0.00086 -0.00113 1.90851 R14 1.90615 -0.00029 -0.00192 0.00152 -0.00040 1.90575 R15 2.07317 -0.00004 0.00018 -0.00029 -0.00012 2.07306 R16 2.07273 0.00001 0.00007 -0.00003 0.00003 2.07277 R17 2.07273 0.00001 0.00007 -0.00003 0.00003 2.07277 R18 2.07297 -0.00004 0.00007 -0.00017 -0.00010 2.07287 R19 2.07156 0.00008 0.00018 0.00004 0.00022 2.07178 R20 2.07341 0.00001 0.00022 -0.00022 -0.00000 2.07341 R21 2.07297 -0.00004 0.00007 -0.00017 -0.00010 2.07287 R22 2.07341 0.00001 0.00022 -0.00022 -0.00000 2.07341 R23 2.07156 0.00008 0.00018 0.00004 0.00022 2.07178 A1 1.87688 0.00004 -0.00128 0.00177 0.00049 1.87737 A2 1.93957 -0.00003 -0.00082 0.00054 -0.00028 1.93929 A3 1.93957 -0.00003 -0.00082 0.00054 -0.00028 1.93929 A4 1.89757 -0.00000 0.00127 -0.00125 0.00002 1.89759 A5 1.89757 -0.00000 0.00127 -0.00125 0.00002 1.89759 A6 1.91147 0.00003 0.00046 -0.00040 0.00006 1.91153 A7 2.03491 -0.00026 0.00116 -0.00241 -0.00125 2.03366 A8 1.90106 0.00004 0.00047 -0.00051 -0.00004 1.90102 A9 1.90106 0.00004 0.00047 -0.00051 -0.00004 1.90102 A10 1.88814 0.00014 0.00045 0.00044 0.00089 1.88903 A11 1.88814 0.00014 0.00045 0.00044 0.00089 1.88903 A12 1.84090 -0.00008 -0.00352 0.00313 -0.00039 1.84051 A13 1.95770 -0.00005 0.00206 -0.00244 -0.00038 1.95732 A14 1.93971 0.00005 0.00028 0.00008 0.00037 1.94007 A15 1.93971 0.00005 0.00028 0.00008 0.00037 1.94007 A16 1.88624 -0.00002 0.00088 -0.00124 -0.00036 1.88589 A17 1.88624 -0.00002 0.00088 -0.00124 -0.00036 1.88589 A18 1.84983 -0.00002 -0.00475 0.00511 0.00037 1.85020 A19 1.99921 -0.00032 -0.00327 0.00249 -0.00078 1.99843 A20 2.15893 -0.00019 0.00043 -0.00121 -0.00078 2.15815 A21 2.12505 0.00051 0.00284 -0.00128 0.00156 2.12660 A22 2.06441 0.00009 -0.00277 0.00356 0.00079 2.06520 A23 2.14342 0.00008 0.00248 -0.00224 0.00024 2.14366 A24 2.07536 -0.00017 0.00029 -0.00132 -0.00103 2.07433 A25 1.93873 -0.00005 0.00049 -0.00080 -0.00031 1.93842 A26 1.93991 0.00004 0.00061 -0.00042 0.00019 1.94009 A27 1.93991 0.00004 0.00061 -0.00042 0.00019 1.94009 A28 1.88151 0.00000 -0.00063 0.00066 0.00002 1.88153 A29 1.88151 0.00000 -0.00063 0.00066 0.00002 1.88153 A30 1.87964 -0.00003 -0.00054 0.00043 -0.00011 1.87953 A31 1.93233 -0.00007 0.00011 -0.00044 -0.00033 1.93200 A32 1.95534 0.00009 0.00044 -0.00003 0.00041 1.95575 A33 1.93983 0.00001 0.00082 -0.00083 -0.00001 1.93982 A34 1.87170 -0.00001 -0.00043 0.00042 -0.00001 1.87169 A35 1.87883 0.00003 -0.00050 0.00063 0.00013 1.87896 A36 1.88254 -0.00005 -0.00053 0.00034 -0.00019 1.88235 A37 1.93233 -0.00007 0.00011 -0.00044 -0.00033 1.93200 A38 1.93983 0.00001 0.00082 -0.00083 -0.00001 1.93982 A39 1.95534 0.00009 0.00044 -0.00003 0.00041 1.95575 A40 1.87883 0.00003 -0.00050 0.00063 0.00013 1.87896 A41 1.87170 -0.00001 -0.00043 0.00042 -0.00001 1.87169 A42 1.88254 -0.00005 -0.00053 0.00034 -0.00019 1.88235 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99976 0.00003 0.00183 -0.00158 0.00025 -0.99951 D3 0.99976 -0.00003 -0.00183 0.00158 -0.00025 0.99951 D4 1.06669 -0.00001 -0.00028 0.00012 -0.00016 1.06653 D5 -3.07466 0.00002 0.00155 -0.00146 0.00009 -3.07457 D6 -1.07514 -0.00003 -0.00212 0.00171 -0.00041 -1.07555 D7 -1.06669 0.00001 0.00028 -0.00012 0.00016 -1.06653 D8 1.07514 0.00003 0.00212 -0.00171 0.00041 1.07555 D9 3.07466 -0.00002 -0.00155 0.00146 -0.00009 3.07457 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04667 -0.00000 -0.00006 0.00001 -0.00005 -1.04673 D12 1.04667 0.00000 0.00006 -0.00001 0.00005 1.04673 D13 -1.03994 -0.00002 -0.00101 0.00097 -0.00004 -1.03998 D14 1.05498 -0.00002 -0.00108 0.00098 -0.00010 1.05488 D15 -3.13486 -0.00001 -0.00095 0.00096 0.00001 -3.13485 D16 1.03994 0.00002 0.00101 -0.00097 0.00004 1.03998 D17 3.13486 0.00001 0.00095 -0.00096 -0.00001 3.13485 D18 -1.05498 0.00002 0.00108 -0.00098 0.00010 -1.05488 D19 3.06859 -0.00002 -0.01221 -0.00089 -0.01310 3.05549 D20 -1.12612 -0.00001 -0.01239 -0.00068 -0.01306 -1.13918 D21 0.98135 -0.00001 -0.01219 -0.00084 -0.01303 0.96832 D22 1.00615 -0.00004 -0.01094 -0.00260 -0.01354 0.99261 D23 3.09463 -0.00004 -0.01112 -0.00239 -0.01350 3.08112 D24 -1.08109 -0.00004 -0.01092 -0.00255 -0.01347 -1.09456 D25 -1.06500 -0.00006 -0.01349 -0.00011 -0.01360 -1.07861 D26 1.02348 -0.00006 -0.01367 0.00010 -0.01357 1.00991 D27 3.13094 -0.00005 -0.01347 -0.00007 -0.01354 3.11741 D28 -3.06859 0.00002 0.01221 0.00089 0.01310 -3.05549 D29 -0.98135 0.00001 0.01219 0.00084 0.01303 -0.96832 D30 1.12612 0.00001 0.01239 0.00068 0.01306 1.13918 D31 -1.00615 0.00004 0.01094 0.00260 0.01354 -0.99261 D32 1.08109 0.00004 0.01092 0.00255 0.01347 1.09456 D33 -3.09463 0.00004 0.01112 0.00239 0.01350 -3.08112 D34 1.06500 0.00006 0.01349 0.00011 0.01360 1.07861 D35 -3.13094 0.00005 0.01347 0.00007 0.01354 -3.11741 D36 -1.02348 0.00006 0.01367 -0.00010 0.01357 -1.00991 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -1.02782 -0.00002 0.00278 -0.00324 -0.00046 -1.02828 D39 1.02782 0.00002 -0.00278 0.00324 0.00046 1.02828 D40 0.99306 0.00003 -0.00183 0.00205 0.00022 0.99328 D41 3.10683 0.00001 0.00095 -0.00119 -0.00024 3.10659 D42 -1.12071 0.00005 -0.00461 0.00529 0.00069 -1.12003 D43 -0.99306 -0.00003 0.00183 -0.00205 -0.00022 -0.99328 D44 1.12071 -0.00005 0.00461 -0.00529 -0.00069 1.12003 D45 -3.10683 -0.00001 -0.00095 0.00119 0.00024 -3.10659 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.99732 -0.00002 -0.00233 0.00236 0.00003 0.99735 D49 -2.14427 -0.00002 -0.00233 0.00236 0.00003 -2.14424 D50 -0.99732 0.00002 0.00233 -0.00236 -0.00003 -0.99735 D51 2.14427 0.00002 0.00233 -0.00236 -0.00003 2.14424 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D54 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.021921 0.001800 NO RMS Displacement 0.005616 0.001200 NO Predicted change in Energy=-7.306213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049172 0.000000 -0.019980 2 6 0 0.094790 0.000000 1.529812 3 6 0 1.484522 -0.000000 2.172972 4 6 0 1.412717 -0.000000 3.702120 5 7 0 2.631254 -0.000000 4.328105 6 1 0 2.651287 -0.000000 5.337843 7 1 0 3.504734 -0.000000 3.824063 8 8 0 0.364727 0.000000 4.330929 9 1 0 2.066493 -0.877351 1.859498 10 1 0 2.066493 0.877351 1.859498 11 1 0 -0.455613 0.872941 1.901877 12 1 0 -0.455613 -0.872941 1.901877 13 6 0 -1.433856 0.000000 -0.441850 14 1 0 -1.532975 0.000000 -1.534377 15 1 0 -1.954725 -0.885628 -0.057840 16 1 0 -1.954725 0.885628 -0.057840 17 6 0 0.727321 -1.259001 -0.595437 18 1 0 0.614725 -1.295834 -1.685939 19 1 0 1.801747 -1.283385 -0.378709 20 1 0 0.280341 -2.172519 -0.183686 21 6 0 0.727321 1.259001 -0.595437 22 1 0 0.614725 1.295834 -1.685939 23 1 0 0.280341 2.172519 -0.183686 24 1 0 1.801747 1.283385 -0.378709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550463 0.000000 3 C 2.620929 1.531343 0.000000 4 C 3.963998 2.540837 1.530833 0.000000 5 N 5.056973 3.776783 2.441227 1.369923 0.000000 6 H 5.956280 4.586587 3.373092 2.051743 1.009938 7 H 5.168904 4.109903 2.609091 2.095568 1.008477 8 O 4.362336 2.814093 2.431197 1.222163 2.266528 9 H 2.893400 2.183129 1.098499 2.142994 2.680059 10 H 2.893400 2.183129 1.098499 2.142994 2.680059 11 H 2.170338 1.096997 2.144678 2.737436 4.022108 12 H 2.170338 1.096997 2.144678 2.737436 4.022108 13 C 1.541865 2.494836 3.918447 5.027471 6.267183 14 H 2.190112 3.469708 4.780139 6.008161 7.190931 15 H 2.191204 2.739615 4.193958 5.124578 6.407187 16 H 2.191204 2.739615 4.193958 5.124578 6.407187 17 C 1.541467 2.549875 3.134091 4.530325 5.426905 18 H 2.185053 3.505791 4.162562 5.598853 6.474125 19 H 2.201654 2.864128 2.873810 4.295531 4.948662 20 H 2.190908 2.773147 3.423993 4.593648 5.531987 21 C 1.541467 2.549875 3.134091 4.530325 5.426905 22 H 2.185053 3.505791 4.162562 5.598853 6.474125 23 H 2.190908 2.773147 3.423993 4.593648 5.531987 24 H 2.201654 2.864128 2.873810 4.295531 4.948662 6 7 8 9 10 6 H 0.000000 7 H 1.737787 0.000000 8 O 2.498447 3.180653 0.000000 9 H 3.634641 2.588010 3.126296 0.000000 10 H 3.634641 2.588010 3.126296 1.754702 0.000000 11 H 4.713886 4.487891 2.708371 3.070234 2.522467 12 H 4.713886 4.487891 2.708371 2.522467 3.070234 13 C 7.077658 6.525923 5.100423 4.279999 4.279999 14 H 8.045835 7.354684 6.164664 5.024371 5.024371 15 H 7.149342 6.757159 5.042369 4.454936 4.791083 16 H 7.149342 6.757159 5.042369 4.791083 4.454936 17 C 6.363218 5.369458 5.097611 2.822365 3.519103 18 H 7.426997 6.355427 6.159901 3.853943 4.404598 19 H 5.920116 4.712805 5.088496 2.290093 3.122249 20 H 6.389719 5.583779 5.010859 3.007058 4.082480 21 C 6.363218 5.369458 5.097611 3.519103 2.822365 22 H 7.426997 6.355427 6.159901 4.404598 3.853943 23 H 6.389719 5.583779 5.010859 4.082480 3.007058 24 H 5.920116 4.712805 5.088496 3.122249 2.290093 11 12 13 14 15 11 H 0.000000 12 H 1.745882 0.000000 13 C 2.685524 2.685524 0.000000 14 H 3.705479 3.705479 1.097014 0.000000 15 H 3.029916 2.467385 1.096861 1.772673 0.000000 16 H 2.467385 3.029916 1.096861 1.772673 1.771255 17 C 3.490141 2.790153 2.505865 2.752386 2.760759 18 H 4.326850 3.767876 2.724633 2.512921 3.069373 19 H 3.866069 3.234998 3.481406 3.755398 3.791075 20 H 3.763778 2.565172 2.779381 3.135653 2.582140 21 C 2.790153 3.490141 2.505865 2.752386 3.475890 22 H 3.767876 4.326850 2.724633 2.512921 3.743201 23 H 2.565172 3.763778 2.779381 3.135653 3.789937 24 H 3.234998 3.866069 3.481406 3.755398 4.349558 16 17 18 19 20 16 H 0.000000 17 C 3.475890 0.000000 18 H 3.743201 1.096918 0.000000 19 H 4.349558 1.096337 1.765793 0.000000 20 H 3.789937 1.097199 1.771201 1.772927 0.000000 21 C 2.760759 2.518001 2.780117 2.768589 3.484918 22 H 3.069373 2.780117 2.591668 3.125738 3.794476 23 H 2.582140 3.484918 3.794476 3.781002 4.345038 24 H 3.791075 2.768589 3.125738 2.566769 3.781002 21 22 23 24 21 C 0.000000 22 H 1.096918 0.000000 23 H 1.097199 1.771201 0.000000 24 H 1.096337 1.765793 1.772927 0.000000 Stoichiometry C7H15NO Framework group CS[SG(C5H3NO),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588593 -0.520602 0.000000 2 6 0 0.039466 -0.584960 0.000000 3 6 0 -0.700591 0.755684 -0.000000 4 6 0 -2.220802 0.575661 -0.000000 5 7 0 -2.931591 1.746758 -0.000000 6 1 0 -3.940210 1.695163 -0.000000 7 1 0 -2.490736 2.653771 -0.000000 8 8 0 -2.773739 -0.514267 0.000000 9 1 0 -0.429160 1.358412 0.877351 10 1 0 -0.429160 1.358412 -0.877351 11 1 0 -0.292646 -1.160354 -0.872941 12 1 0 -0.292646 -1.160354 0.872941 13 6 0 2.114530 -1.969994 0.000000 14 1 0 3.211335 -1.991417 0.000000 15 1 0 1.768410 -2.516775 0.885628 16 1 0 1.768410 -2.516775 -0.885628 17 6 0 2.114530 0.196634 1.259001 18 1 0 3.210270 0.161624 1.295834 19 1 0 1.822184 1.252993 1.283385 20 1 0 1.735500 -0.278410 2.172519 21 6 0 2.114530 0.196634 -1.259001 22 1 0 3.210270 0.161624 -1.295834 23 1 0 1.735500 -0.278410 -2.172519 24 1 0 1.822184 1.252993 -1.283385 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1027352 0.7482328 0.7014722 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 165 basis functions, 312 primitive gaussians, 165 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.4375695450 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+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= 165 RedAO= T EigKep= 2.66D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514813/Gau-9970.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000635 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=141346150. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.779613227 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0098 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 0.000052226 -0.000000000 0.000084980 2 6 -0.000060667 0.000000000 -0.000076818 3 6 0.000029058 -0.000000000 -0.000104558 4 6 0.000076284 -0.000000000 0.000168477 5 7 0.000054306 -0.000000000 -0.000016791 6 1 0.000069513 -0.000000000 -0.000067814 7 1 -0.000070628 0.000000000 0.000079738 8 8 -0.000100329 0.000000000 -0.000000859 9 1 -0.000004193 0.000032573 -0.000014741 10 1 -0.000004193 -0.000032573 -0.000014741 11 1 0.000000492 -0.000039637 0.000011727 12 1 0.000000492 0.000039637 0.000011727 13 6 -0.000087089 0.000000000 -0.000046385 14 1 0.000018143 -0.000000000 0.000019643 15 1 -0.000007342 0.000002614 0.000012990 16 1 -0.000007342 -0.000002614 0.000012990 17 6 -0.000000878 -0.000035920 -0.000029303 18 1 0.000017944 -0.000008295 0.000001673 19 1 0.000007396 -0.000008712 0.000009952 20 1 -0.000003827 -0.000022781 -0.000012104 21 6 -0.000000878 0.000035920 -0.000029303 22 1 0.000017944 0.000008295 0.000001673 23 1 -0.000003827 0.000022781 -0.000012104 24 1 0.000007396 0.000008712 0.000009952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168477 RMS 0.000041401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163923 RMS 0.000032269 Search for a local minimum. Step number 6 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.87D-06 DEPred=-7.31D-06 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 1.4270D+00 1.7087D-01 Trust test= 9.41D-01 RLast= 5.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00234 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00322 0.03055 Eigenvalues --- 0.03923 0.04224 0.04716 0.04944 0.05017 Eigenvalues --- 0.05256 0.05308 0.05408 0.05416 0.05423 Eigenvalues --- 0.05453 0.05521 0.08983 0.09223 0.12652 Eigenvalues --- 0.12759 0.14209 0.14399 0.14882 0.15436 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16018 0.16093 0.16216 0.21848 Eigenvalues --- 0.24057 0.25012 0.26187 0.27710 0.28414 Eigenvalues --- 0.28519 0.28574 0.28678 0.32860 0.34487 Eigenvalues --- 0.34768 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34841 0.35226 0.37331 0.38701 0.47842 Eigenvalues --- 0.86127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.39757134D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82183 0.16591 0.01226 Iteration 1 RMS(Cart)= 0.00104886 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.12D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92995 -0.00002 0.00031 -0.00039 -0.00008 2.92987 R2 2.91370 0.00008 -0.00013 0.00042 0.00028 2.91398 R3 2.91295 0.00008 0.00006 0.00020 0.00026 2.91321 R4 2.91295 0.00008 0.00006 0.00020 0.00026 2.91321 R5 2.89382 0.00005 0.00014 -0.00002 0.00012 2.89394 R6 2.07302 -0.00003 -0.00002 -0.00003 -0.00005 2.07297 R7 2.07302 -0.00003 -0.00002 -0.00003 -0.00005 2.07297 R8 2.89286 0.00016 -0.00009 0.00064 0.00055 2.89341 R9 2.07586 -0.00002 -0.00001 -0.00005 -0.00006 2.07580 R10 2.07586 -0.00002 -0.00001 -0.00005 -0.00006 2.07580 R11 2.58878 0.00004 0.00029 -0.00028 0.00001 2.58879 R12 2.30955 0.00009 -0.00014 0.00024 0.00010 2.30965 R13 1.90851 -0.00007 0.00015 -0.00037 -0.00022 1.90828 R14 1.90575 -0.00010 0.00002 -0.00030 -0.00028 1.90546 R15 2.07306 -0.00002 0.00003 -0.00008 -0.00005 2.07300 R16 2.07277 0.00001 -0.00000 0.00003 0.00002 2.07279 R17 2.07277 0.00001 -0.00000 0.00003 0.00002 2.07279 R18 2.07287 -0.00000 0.00002 -0.00002 -0.00001 2.07287 R19 2.07178 0.00001 -0.00003 0.00006 0.00003 2.07181 R20 2.07341 0.00002 0.00001 0.00004 0.00005 2.07345 R21 2.07287 -0.00000 0.00002 -0.00002 -0.00001 2.07287 R22 2.07341 0.00002 0.00001 0.00004 0.00005 2.07345 R23 2.07178 0.00001 -0.00003 0.00006 0.00003 2.07181 A1 1.87737 0.00001 -0.00012 0.00015 0.00003 1.87740 A2 1.93929 -0.00001 0.00003 -0.00000 0.00002 1.93931 A3 1.93929 -0.00001 0.00003 -0.00000 0.00002 1.93931 A4 1.89759 -0.00000 0.00003 -0.00011 -0.00007 1.89751 A5 1.89759 -0.00000 0.00003 -0.00011 -0.00007 1.89751 A6 1.91153 0.00001 0.00000 0.00006 0.00007 1.91160 A7 2.03366 -0.00009 0.00026 -0.00041 -0.00016 2.03351 A8 1.90102 0.00004 0.00002 0.00014 0.00016 1.90118 A9 1.90102 0.00004 0.00002 0.00014 0.00016 1.90118 A10 1.88903 0.00002 -0.00015 0.00020 0.00006 1.88909 A11 1.88903 0.00002 -0.00015 0.00020 0.00006 1.88909 A12 1.84051 -0.00003 -0.00003 -0.00027 -0.00030 1.84021 A13 1.95732 0.00008 0.00013 0.00027 0.00040 1.95771 A14 1.94007 -0.00003 -0.00006 -0.00002 -0.00008 1.93999 A15 1.94007 -0.00003 -0.00006 -0.00002 -0.00008 1.93999 A16 1.88589 -0.00001 0.00009 -0.00010 -0.00001 1.88587 A17 1.88589 -0.00001 0.00009 -0.00010 -0.00001 1.88587 A18 1.85020 -0.00000 -0.00020 -0.00004 -0.00024 1.84996 A19 1.99843 -0.00005 0.00005 -0.00023 -0.00019 1.99825 A20 2.15815 -0.00004 0.00015 -0.00031 -0.00016 2.15799 A21 2.12660 0.00008 -0.00020 0.00054 0.00035 2.12695 A22 2.06520 0.00007 -0.00022 0.00068 0.00046 2.06566 A23 2.14366 -0.00000 0.00003 -0.00003 -0.00000 2.14365 A24 2.07433 -0.00007 0.00019 -0.00065 -0.00046 2.07388 A25 1.93842 -0.00002 0.00007 -0.00017 -0.00010 1.93832 A26 1.94009 0.00000 -0.00002 0.00005 0.00003 1.94013 A27 1.94009 0.00000 -0.00002 0.00005 0.00003 1.94013 A28 1.88153 0.00001 -0.00002 0.00010 0.00008 1.88161 A29 1.88153 0.00001 -0.00002 0.00010 0.00008 1.88161 A30 1.87953 -0.00001 0.00001 -0.00011 -0.00011 1.87942 A31 1.93200 0.00002 0.00006 0.00005 0.00011 1.93211 A32 1.95575 -0.00000 -0.00006 0.00009 0.00003 1.95578 A33 1.93982 0.00002 0.00002 0.00011 0.00013 1.93995 A34 1.87169 -0.00001 -0.00001 -0.00010 -0.00011 1.87158 A35 1.87896 -0.00002 -0.00004 -0.00006 -0.00009 1.87886 A36 1.88235 -0.00001 0.00002 -0.00011 -0.00009 1.88226 A37 1.93200 0.00002 0.00006 0.00005 0.00011 1.93211 A38 1.93982 0.00002 0.00002 0.00011 0.00013 1.93995 A39 1.95575 -0.00000 -0.00006 0.00009 0.00003 1.95578 A40 1.87896 -0.00002 -0.00004 -0.00006 -0.00009 1.87886 A41 1.87169 -0.00001 -0.00001 -0.00010 -0.00011 1.87158 A42 1.88235 -0.00001 0.00002 -0.00011 -0.00009 1.88226 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.99951 -0.00000 0.00001 0.00008 0.00009 -0.99942 D3 0.99951 0.00000 -0.00001 -0.00008 -0.00009 0.99942 D4 1.06653 0.00000 0.00002 0.00004 0.00006 1.06659 D5 -3.07457 -0.00000 0.00003 0.00012 0.00015 -3.07442 D6 -1.07555 0.00000 0.00001 -0.00005 -0.00003 -1.07558 D7 -1.06653 -0.00000 -0.00002 -0.00004 -0.00006 -1.06659 D8 1.07555 -0.00000 -0.00001 0.00005 0.00003 1.07558 D9 3.07457 0.00000 -0.00003 -0.00012 -0.00015 3.07442 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04673 0.00000 0.00001 0.00004 0.00005 -1.04668 D12 1.04673 -0.00000 -0.00001 -0.00004 -0.00005 1.04668 D13 -1.03998 -0.00000 -0.00002 0.00002 0.00000 -1.03998 D14 1.05488 -0.00000 -0.00001 0.00006 0.00005 1.05493 D15 -3.13485 -0.00001 -0.00003 -0.00002 -0.00005 -3.13489 D16 1.03998 0.00000 0.00002 -0.00002 -0.00000 1.03998 D17 3.13485 0.00001 0.00003 0.00002 0.00005 3.13489 D18 -1.05488 0.00000 0.00001 -0.00006 -0.00005 -1.05493 D19 3.05549 0.00001 0.00199 0.00007 0.00207 3.05756 D20 -1.13918 0.00001 0.00198 0.00004 0.00202 -1.13716 D21 0.96832 0.00001 0.00198 0.00004 0.00202 0.97034 D22 0.99261 0.00001 0.00211 -0.00004 0.00206 0.99467 D23 3.08112 0.00001 0.00209 -0.00008 0.00202 3.08314 D24 -1.09456 0.00000 0.00209 -0.00008 0.00202 -1.09254 D25 -1.07861 0.00001 0.00205 0.00011 0.00216 -1.07645 D26 1.00991 0.00000 0.00203 0.00008 0.00211 1.01202 D27 3.11741 0.00000 0.00203 0.00008 0.00211 3.11952 D28 -3.05549 -0.00001 -0.00199 -0.00007 -0.00207 -3.05756 D29 -0.96832 -0.00001 -0.00198 -0.00004 -0.00202 -0.97034 D30 1.13918 -0.00001 -0.00198 -0.00004 -0.00202 1.13716 D31 -0.99261 -0.00001 -0.00211 0.00004 -0.00206 -0.99467 D32 1.09456 -0.00000 -0.00209 0.00008 -0.00202 1.09254 D33 -3.08112 -0.00001 -0.00209 0.00008 -0.00202 -3.08314 D34 1.07861 -0.00001 -0.00205 -0.00011 -0.00216 1.07645 D35 -3.11741 -0.00000 -0.00203 -0.00008 -0.00211 -3.11952 D36 -1.00991 -0.00000 -0.00203 -0.00008 -0.00211 -1.01202 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -1.02828 0.00002 0.00016 0.00004 0.00020 -1.02808 D39 1.02828 -0.00002 -0.00016 -0.00004 -0.00020 1.02808 D40 0.99328 -0.00000 -0.00009 -0.00005 -0.00014 0.99314 D41 3.10659 0.00001 0.00007 -0.00001 0.00006 3.10665 D42 -1.12003 -0.00002 -0.00025 -0.00009 -0.00035 -1.12037 D43 -0.99328 0.00000 0.00009 0.00005 0.00014 -0.99314 D44 1.12003 0.00002 0.00025 0.00009 0.00035 1.12037 D45 -3.10659 -0.00001 -0.00007 0.00001 -0.00006 -3.10665 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 0.99735 -0.00001 -0.00007 -0.00007 -0.00015 0.99721 D49 -2.14424 -0.00001 -0.00007 -0.00007 -0.00015 -2.14439 D50 -0.99735 0.00001 0.00007 0.00007 0.00015 -0.99721 D51 2.14424 0.00001 0.00007 0.00007 0.00015 2.14439 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003845 0.001800 NO RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-3.698557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049045 0.000000 -0.019877 2 6 0 0.094406 0.000000 1.529880 3 6 0 1.484192 -0.000000 2.173075 4 6 0 1.412970 -0.000000 3.702543 5 7 0 2.631871 -0.000000 4.327827 6 1 0 2.652950 -0.000000 5.337428 7 1 0 3.504929 -0.000000 3.823353 8 8 0 0.365081 0.000000 4.331618 9 1 0 2.066154 -0.877248 1.859404 10 1 0 2.066154 0.877248 1.859404 11 1 0 -0.456089 0.872820 1.902012 12 1 0 -0.456089 -0.872820 1.902012 13 6 0 -1.434045 0.000000 -0.442076 14 1 0 -1.532837 0.000000 -1.534605 15 1 0 -1.955035 -0.885602 -0.058136 16 1 0 -1.955035 0.885602 -0.058136 17 6 0 0.727268 -1.259142 -0.595303 18 1 0 0.616714 -1.294979 -1.686044 19 1 0 1.801299 -1.284630 -0.376674 20 1 0 0.278883 -2.172768 -0.185257 21 6 0 0.727268 1.259142 -0.595303 22 1 0 0.616714 1.294979 -1.686044 23 1 0 0.278883 2.172768 -0.185257 24 1 0 1.801299 1.284630 -0.376674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550421 0.000000 3 C 2.620818 1.531406 0.000000 4 C 3.964430 2.541471 1.531125 0.000000 5 N 5.057027 3.777199 2.441336 1.369927 0.000000 6 H 5.956596 4.587327 3.373296 2.051926 1.009821 7 H 5.168515 4.109949 2.608983 2.095444 1.008327 8 O 4.362956 2.814783 2.431403 1.222214 2.266794 9 H 2.893094 2.183103 1.098468 2.143216 2.680058 10 H 2.893094 2.183103 1.098468 2.143216 2.680058 11 H 2.170399 1.096970 2.144757 2.738085 4.022672 12 H 2.170399 1.096970 2.144757 2.738085 4.022672 13 C 1.542014 2.494950 3.918562 5.028256 6.267667 14 H 2.190149 3.469725 4.780101 6.008786 7.191169 15 H 2.191368 2.739762 4.194148 5.125471 6.407860 16 H 2.191368 2.739762 4.194148 5.125471 6.407860 17 C 1.541603 2.549971 3.134053 4.530685 5.426800 18 H 2.185253 3.505986 4.162005 5.598916 6.473366 19 H 2.201811 2.863338 2.872639 4.294309 4.946964 20 H 2.191140 2.774283 3.425700 4.595875 5.534022 21 C 1.541603 2.549971 3.134053 4.530685 5.426800 22 H 2.185253 3.505986 4.162005 5.598916 6.473366 23 H 2.191140 2.774283 3.425700 4.595875 5.534022 24 H 2.201811 2.863338 2.872639 4.294309 4.946964 6 7 8 9 10 6 H 0.000000 7 H 1.737323 0.000000 8 O 2.499200 3.180720 0.000000 9 H 3.634631 2.587804 3.126509 0.000000 10 H 3.634631 2.587804 3.126509 1.754496 0.000000 11 H 4.714872 4.488098 2.709081 3.070222 2.522607 12 H 4.714872 4.488098 2.709081 2.522607 3.070222 13 C 7.078573 6.525898 5.101471 4.279926 4.279926 14 H 8.046469 7.354373 6.165604 5.024102 5.024102 15 H 7.150519 6.757326 5.043528 4.454997 4.791092 16 H 7.150519 6.757326 5.043528 4.791092 4.454997 17 C 6.363252 5.368925 5.098153 2.822064 3.518858 18 H 7.426465 6.353913 6.160564 3.852996 4.403368 19 H 5.918323 4.710929 5.087339 2.288265 3.121524 20 H 6.391961 5.585450 5.013034 3.008879 4.083819 21 C 6.363252 5.368925 5.098153 3.518858 2.822064 22 H 7.426465 6.353913 6.160564 4.403368 3.852996 23 H 6.391961 5.585450 5.013034 4.083819 3.008879 24 H 5.918323 4.710929 5.087339 3.121524 2.288265 11 12 13 14 15 11 H 0.000000 12 H 1.745641 0.000000 13 C 2.685696 2.685696 0.000000 14 H 3.705610 3.705610 1.096987 0.000000 15 H 3.030028 2.467627 1.096874 1.772711 0.000000 16 H 2.467627 3.030028 1.096874 1.772711 1.771204 17 C 3.490298 2.790369 2.506031 2.752418 2.760947 18 H 4.327171 3.768722 2.725810 2.514055 3.071085 19 H 3.865592 3.233852 3.481667 3.756001 3.790876 20 H 3.764636 2.566465 2.778668 3.134325 2.581346 21 C 2.790369 3.490298 2.506031 2.752418 3.476093 22 H 3.768722 4.327171 2.725810 2.514055 3.744184 23 H 2.566465 3.764636 2.778668 3.134325 3.789482 24 H 3.233852 3.865592 3.481667 3.756001 4.349876 16 17 18 19 20 16 H 0.000000 17 C 3.476093 0.000000 18 H 3.744184 1.096915 0.000000 19 H 4.349876 1.096353 1.765729 0.000000 20 H 3.789482 1.097223 1.771158 1.772902 0.000000 21 C 2.760947 2.518283 2.779473 2.769858 3.485282 22 H 3.071085 2.779473 2.589958 3.126031 3.793647 23 H 2.581346 3.485282 3.793647 3.782590 4.345536 24 H 3.790876 2.769858 3.126031 2.569260 3.782590 21 22 23 24 21 C 0.000000 22 H 1.096915 0.000000 23 H 1.097223 1.771158 0.000000 24 H 1.096353 1.765729 1.772902 0.000000 Stoichiometry C7H15NO Framework group CS[SG(C5H3NO),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588507 -0.521025 0.000000 2 6 0 0.039423 -0.585372 0.000000 3 6 0 -0.700445 0.755449 -0.000000 4 6 0 -2.221047 0.576244 -0.000000 5 7 0 -2.930963 1.747875 -0.000000 6 1 0 -3.939527 1.697505 -0.000000 7 1 0 -2.489493 2.654422 -0.000000 8 8 0 -2.774443 -0.513508 -0.000000 9 1 0 -0.428714 1.358136 0.877248 10 1 0 -0.428714 1.358136 -0.877248 11 1 0 -0.292848 -1.160806 -0.872820 12 1 0 -0.292848 -1.160806 0.872820 13 6 0 2.114530 -1.970545 0.000000 14 1 0 3.211311 -1.991829 0.000000 15 1 0 1.768395 -2.517382 0.885602 16 1 0 1.768395 -2.517382 -0.885602 17 6 0 2.114530 0.196193 1.259142 18 1 0 3.210358 0.163050 1.294979 19 1 0 1.820496 1.252074 1.284630 20 1 0 1.737220 -0.280067 2.172768 21 6 0 2.114530 0.196193 -1.259142 22 1 0 3.210358 0.163050 -1.294979 23 1 0 1.737220 -0.280067 -2.172768 24 1 0 1.820496 1.252074 -1.284630 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1022062 0.7481232 0.7013718 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 165 basis functions, 312 primitive gaussians, 165 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.4095708868 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+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= 165 RedAO= T EigKep= 2.66D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514813/Gau-9970.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000114 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=141346150. 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) = -405.779613613 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0098 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 0.000006420 -0.000000000 0.000012418 2 6 -0.000024993 0.000000000 -0.000002323 3 6 0.000029643 -0.000000000 -0.000008641 4 6 -0.000034202 0.000000000 0.000034493 5 7 -0.000047514 0.000000000 -0.000026662 6 1 0.000020599 -0.000000000 0.000040159 7 1 0.000031834 -0.000000000 -0.000018114 8 8 0.000022322 -0.000000000 -0.000026075 9 1 -0.000002558 0.000006427 -0.000002444 10 1 -0.000002558 -0.000006427 -0.000002444 11 1 0.000004520 -0.000004867 0.000002616 12 1 0.000004520 0.000004867 0.000002616 13 6 -0.000026517 0.000000000 -0.000016325 14 1 0.000006180 -0.000000000 0.000005207 15 1 0.000007703 0.000001832 0.000004032 16 1 0.000007703 -0.000001832 0.000004032 17 6 0.000004323 -0.000004729 -0.000009476 18 1 -0.000002298 0.000004113 0.000001987 19 1 -0.000002136 0.000002493 0.000002612 20 1 -0.000001439 0.000004657 0.000003603 21 6 0.000004323 0.000004729 -0.000009476 22 1 -0.000002298 -0.000004113 0.000001987 23 1 -0.000001439 -0.000004657 0.000003603 24 1 -0.000002136 -0.000002493 0.000002612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047514 RMS 0.000013687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041212 RMS 0.000007794 Search for a local minimum. Step number 7 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.87D-07 DEPred=-3.70D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.90D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00234 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00325 0.03055 Eigenvalues --- 0.03920 0.04172 0.04731 0.04944 0.04993 Eigenvalues --- 0.05257 0.05307 0.05404 0.05416 0.05425 Eigenvalues --- 0.05452 0.05538 0.08967 0.09205 0.12651 Eigenvalues --- 0.12762 0.13616 0.14210 0.14709 0.15374 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16096 0.16172 0.22132 Eigenvalues --- 0.23954 0.24922 0.25237 0.27734 0.28208 Eigenvalues --- 0.28510 0.28519 0.28743 0.32755 0.34416 Eigenvalues --- 0.34763 0.34800 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34817 Eigenvalues --- 0.34826 0.35294 0.37355 0.40152 0.49053 Eigenvalues --- 0.87581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.16031684D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08840 -0.06919 -0.01578 -0.00343 Iteration 1 RMS(Cart)= 0.00008657 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.42D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92987 -0.00000 -0.00004 0.00003 -0.00002 2.92985 R2 2.91398 0.00000 0.00004 -0.00000 0.00004 2.91402 R3 2.91321 -0.00000 0.00001 -0.00002 -0.00000 2.91321 R4 2.91321 -0.00000 0.00001 -0.00002 -0.00000 2.91321 R5 2.89394 0.00001 -0.00001 0.00005 0.00004 2.89397 R6 2.07297 -0.00001 0.00000 -0.00002 -0.00002 2.07295 R7 2.07297 -0.00001 0.00000 -0.00002 -0.00002 2.07295 R8 2.89341 0.00001 0.00006 -0.00001 0.00005 2.89346 R9 2.07580 -0.00001 -0.00000 -0.00002 -0.00002 2.07578 R10 2.07580 -0.00001 -0.00000 -0.00002 -0.00002 2.07578 R11 2.58879 0.00000 -0.00004 0.00002 -0.00002 2.58877 R12 2.30965 -0.00003 0.00002 -0.00006 -0.00004 2.30961 R13 1.90828 0.00004 -0.00003 0.00012 0.00009 1.90838 R14 1.90546 0.00004 -0.00002 0.00010 0.00008 1.90554 R15 2.07300 -0.00001 -0.00001 -0.00001 -0.00002 2.07299 R16 2.07279 -0.00000 0.00000 -0.00001 -0.00001 2.07278 R17 2.07279 -0.00000 0.00000 -0.00001 -0.00001 2.07278 R18 2.07287 -0.00000 -0.00000 -0.00000 -0.00001 2.07286 R19 2.07181 -0.00000 0.00001 -0.00001 -0.00000 2.07181 R20 2.07345 -0.00000 0.00000 -0.00001 -0.00000 2.07345 R21 2.07287 -0.00000 -0.00000 -0.00000 -0.00001 2.07286 R22 2.07345 -0.00000 0.00000 -0.00001 -0.00000 2.07345 R23 2.07181 -0.00000 0.00001 -0.00001 -0.00000 2.07181 A1 1.87740 0.00000 0.00002 0.00002 0.00004 1.87744 A2 1.93931 -0.00000 0.00000 0.00001 0.00001 1.93933 A3 1.93931 -0.00000 0.00000 0.00001 0.00001 1.93933 A4 1.89751 -0.00000 -0.00002 0.00000 -0.00001 1.89750 A5 1.89751 -0.00000 -0.00002 0.00000 -0.00001 1.89750 A6 1.91160 -0.00000 0.00000 -0.00004 -0.00004 1.91156 A7 2.03351 -0.00002 -0.00005 -0.00002 -0.00007 2.03344 A8 1.90118 0.00001 0.00001 0.00004 0.00005 1.90124 A9 1.90118 0.00001 0.00001 0.00004 0.00005 1.90124 A10 1.88909 0.00000 0.00002 -0.00003 -0.00001 1.88908 A11 1.88909 0.00000 0.00002 -0.00003 -0.00001 1.88908 A12 1.84021 -0.00000 -0.00001 -0.00001 -0.00002 1.84019 A13 1.95771 -0.00001 0.00001 -0.00005 -0.00004 1.95767 A14 1.93999 0.00000 -0.00000 0.00000 -0.00000 1.93999 A15 1.93999 0.00000 -0.00000 0.00000 -0.00000 1.93999 A16 1.88587 0.00001 -0.00002 0.00005 0.00003 1.88590 A17 1.88587 0.00001 -0.00002 0.00005 0.00003 1.88590 A18 1.84996 -0.00000 0.00002 -0.00004 -0.00002 1.84995 A19 1.99825 -0.00002 -0.00001 -0.00008 -0.00009 1.99816 A20 2.15799 -0.00000 -0.00003 0.00001 -0.00002 2.15797 A21 2.12695 0.00002 0.00004 0.00007 0.00011 2.12706 A22 2.06566 0.00002 0.00008 0.00010 0.00018 2.06583 A23 2.14365 -0.00001 -0.00002 -0.00006 -0.00007 2.14358 A24 2.07388 -0.00001 -0.00006 -0.00004 -0.00010 2.07377 A25 1.93832 -0.00001 -0.00002 -0.00002 -0.00003 1.93828 A26 1.94013 -0.00001 0.00000 -0.00005 -0.00005 1.94007 A27 1.94013 -0.00001 0.00000 -0.00005 -0.00005 1.94007 A28 1.88161 0.00001 0.00001 0.00005 0.00006 1.88167 A29 1.88161 0.00001 0.00001 0.00005 0.00006 1.88167 A30 1.87942 0.00001 -0.00001 0.00003 0.00003 1.87945 A31 1.93211 -0.00000 0.00000 -0.00002 -0.00002 1.93210 A32 1.95578 -0.00000 0.00001 -0.00002 -0.00002 1.95576 A33 1.93995 -0.00001 0.00000 -0.00004 -0.00004 1.93991 A34 1.87158 0.00000 -0.00001 0.00003 0.00003 1.87160 A35 1.87886 0.00001 -0.00000 0.00004 0.00004 1.87890 A36 1.88226 0.00000 -0.00001 0.00001 0.00001 1.88227 A37 1.93211 -0.00000 0.00000 -0.00002 -0.00002 1.93210 A38 1.93995 -0.00001 0.00000 -0.00004 -0.00004 1.93991 A39 1.95578 -0.00000 0.00001 -0.00002 -0.00002 1.95576 A40 1.87886 0.00001 -0.00000 0.00004 0.00004 1.87890 A41 1.87158 0.00000 -0.00001 0.00003 0.00003 1.87160 A42 1.88226 0.00000 -0.00001 0.00001 0.00001 1.88227 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99942 -0.00000 -0.00000 -0.00002 -0.00002 -0.99944 D3 0.99942 0.00000 0.00000 0.00002 0.00002 0.99944 D4 1.06659 -0.00000 0.00000 -0.00002 -0.00001 1.06657 D5 -3.07442 -0.00000 0.00000 -0.00004 -0.00003 -3.07446 D6 -1.07558 0.00000 0.00001 -0.00000 0.00000 -1.07558 D7 -1.06659 0.00000 -0.00000 0.00002 0.00001 -1.06657 D8 1.07558 -0.00000 -0.00001 0.00000 -0.00000 1.07558 D9 3.07442 0.00000 -0.00000 0.00004 0.00003 3.07446 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04668 0.00000 0.00000 0.00002 0.00002 -1.04666 D12 1.04668 -0.00000 -0.00000 -0.00002 -0.00002 1.04666 D13 -1.03998 0.00000 0.00001 0.00002 0.00003 -1.03995 D14 1.05493 0.00000 0.00001 0.00004 0.00005 1.05498 D15 -3.13489 0.00000 0.00000 0.00001 0.00001 -3.13488 D16 1.03998 -0.00000 -0.00001 -0.00002 -0.00003 1.03995 D17 3.13489 -0.00000 -0.00000 -0.00001 -0.00001 3.13488 D18 -1.05493 -0.00000 -0.00001 -0.00004 -0.00005 -1.05498 D19 3.05756 0.00000 0.00003 0.00001 0.00004 3.05759 D20 -1.13716 0.00000 0.00002 0.00002 0.00005 -1.13711 D21 0.97034 0.00000 0.00002 -0.00000 0.00002 0.97036 D22 0.99467 -0.00000 0.00001 -0.00002 -0.00001 0.99466 D23 3.08314 -0.00000 0.00001 -0.00000 0.00000 3.08314 D24 -1.09254 -0.00000 0.00001 -0.00003 -0.00003 -1.09257 D25 -1.07645 0.00000 0.00003 0.00000 0.00004 -1.07641 D26 1.01202 0.00000 0.00003 0.00002 0.00005 1.01207 D27 3.11952 -0.00000 0.00003 -0.00001 0.00002 3.11954 D28 -3.05756 -0.00000 -0.00003 -0.00001 -0.00004 -3.05759 D29 -0.97034 -0.00000 -0.00002 0.00000 -0.00002 -0.97036 D30 1.13716 -0.00000 -0.00002 -0.00002 -0.00005 1.13711 D31 -0.99467 0.00000 -0.00001 0.00002 0.00001 -0.99466 D32 1.09254 0.00000 -0.00001 0.00003 0.00003 1.09257 D33 -3.08314 0.00000 -0.00001 0.00000 -0.00000 -3.08314 D34 1.07645 -0.00000 -0.00003 -0.00000 -0.00004 1.07641 D35 -3.11952 0.00000 -0.00003 0.00001 -0.00002 -3.11954 D36 -1.01202 -0.00000 -0.00003 -0.00002 -0.00005 -1.01207 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.02808 0.00000 -0.00001 0.00002 0.00001 -1.02807 D39 1.02808 -0.00000 0.00001 -0.00002 -0.00001 1.02807 D40 0.99314 -0.00000 0.00001 -0.00002 -0.00001 0.99312 D41 3.10665 0.00000 -0.00001 0.00000 -0.00000 3.10664 D42 -1.12037 -0.00000 0.00002 -0.00004 -0.00003 -1.12040 D43 -0.99314 0.00000 -0.00001 0.00002 0.00001 -0.99312 D44 1.12037 0.00000 -0.00002 0.00004 0.00003 1.12040 D45 -3.10665 -0.00000 0.00001 -0.00000 0.00000 -3.10664 D46 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D47 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D48 0.99721 0.00000 0.00001 0.00000 0.00001 0.99721 D49 -2.14439 0.00000 0.00001 0.00000 0.00001 -2.14438 D50 -0.99721 -0.00000 -0.00001 -0.00000 -0.00001 -0.99721 D51 2.14439 -0.00000 -0.00001 -0.00000 -0.00001 2.14438 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.346132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5504 -DE/DX = 0.0 ! ! R2 R(1,13) 1.542 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5416 -DE/DX = 0.0 ! ! R4 R(1,21) 1.5416 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R6 R(2,11) 1.097 -DE/DX = 0.0 ! ! R7 R(2,12) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5311 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0985 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3699 -DE/DX = 0.0 ! ! R12 R(4,8) 1.2222 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0098 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0083 -DE/DX = 0.0 ! ! R15 R(13,14) 1.097 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0969 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0969 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0969 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0964 -DE/DX = 0.0 ! ! R20 R(17,20) 1.0972 -DE/DX = 0.0 ! ! R21 R(21,22) 1.0969 -DE/DX = 0.0 ! ! R22 R(21,23) 1.0972 -DE/DX = 0.0 ! ! R23 R(21,24) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,13) 107.5669 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.1145 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.1145 -DE/DX = 0.0 ! ! A4 A(13,1,17) 108.7196 -DE/DX = 0.0 ! ! A5 A(13,1,21) 108.7196 -DE/DX = 0.0 ! ! A6 A(17,1,21) 109.5264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5113 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.9298 -DE/DX = 0.0 ! ! A9 A(1,2,12) 108.9298 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.2367 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.2367 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.4362 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1686 -DE/DX = 0.0 ! ! A14 A(2,3,9) 111.1535 -DE/DX = 0.0 ! ! A15 A(2,3,10) 111.1535 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0525 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.0525 -DE/DX = 0.0 ! ! A18 A(9,3,10) 105.9951 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.4912 -DE/DX = 0.0 ! ! A20 A(3,4,8) 123.6436 -DE/DX = 0.0 ! ! A21 A(5,4,8) 121.8652 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.3534 -DE/DX = 0.0 ! ! A23 A(4,5,7) 122.8223 -DE/DX = 0.0 ! ! A24 A(6,5,7) 118.8243 -DE/DX = 0.0 ! ! A25 A(1,13,14) 111.0573 -DE/DX = 0.0 ! ! A26 A(1,13,15) 111.161 -DE/DX = 0.0 ! ! A27 A(1,13,16) 111.161 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.8083 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8083 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6829 -DE/DX = 0.0 ! ! A31 A(1,17,18) 110.702 -DE/DX = 0.0 ! ! A32 A(1,17,19) 112.0579 -DE/DX = 0.0 ! ! A33 A(1,17,20) 111.1509 -DE/DX = 0.0 ! ! A34 A(18,17,19) 107.2335 -DE/DX = 0.0 ! ! A35 A(18,17,20) 107.6509 -DE/DX = 0.0 ! ! A36 A(19,17,20) 107.8456 -DE/DX = 0.0 ! ! A37 A(1,21,22) 110.702 -DE/DX = 0.0 ! ! A38 A(1,21,23) 111.1509 -DE/DX = 0.0 ! ! A39 A(1,21,24) 112.0579 -DE/DX = 0.0 ! ! A40 A(22,21,23) 107.6509 -DE/DX = 0.0 ! ! A41 A(22,21,24) 107.2335 -DE/DX = 0.0 ! ! A42 A(23,21,24) 107.8456 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -57.2625 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 57.2625 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 61.111 -DE/DX = 0.0 ! ! D5 D(17,1,2,11) -176.1515 -DE/DX = 0.0 ! ! D6 D(17,1,2,12) -61.6265 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -61.111 -DE/DX = 0.0 ! ! D8 D(21,1,2,11) 61.6265 -DE/DX = 0.0 ! ! D9 D(21,1,2,12) 176.1515 -DE/DX = 0.0 ! ! D10 D(2,1,13,14) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,13,15) -59.9703 -DE/DX = 0.0 ! ! D12 D(2,1,13,16) 59.9703 -DE/DX = 0.0 ! ! D13 D(17,1,13,14) -59.5865 -DE/DX = 0.0 ! ! D14 D(17,1,13,15) 60.4432 -DE/DX = 0.0 ! ! D15 D(17,1,13,16) -179.6162 -DE/DX = 0.0 ! ! D16 D(21,1,13,14) 59.5865 -DE/DX = 0.0 ! ! D17 D(21,1,13,15) 179.6162 -DE/DX = 0.0 ! ! D18 D(21,1,13,16) -60.4432 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) 175.185 -DE/DX = 0.0 ! ! D20 D(2,1,17,19) -65.1545 -DE/DX = 0.0 ! ! D21 D(2,1,17,20) 55.5964 -DE/DX = 0.0 ! ! D22 D(13,1,17,18) 56.9905 -DE/DX = 0.0 ! ! D23 D(13,1,17,19) 176.651 -DE/DX = 0.0 ! ! D24 D(13,1,17,20) -62.5981 -DE/DX = 0.0 ! ! D25 D(21,1,17,18) -61.6761 -DE/DX = 0.0 ! ! D26 D(21,1,17,19) 57.9843 -DE/DX = 0.0 ! ! D27 D(21,1,17,20) 178.7352 -DE/DX = 0.0 ! ! D28 D(2,1,21,22) -175.185 -DE/DX = 0.0 ! ! D29 D(2,1,21,23) -55.5964 -DE/DX = 0.0 ! ! D30 D(2,1,21,24) 65.1545 -DE/DX = 0.0 ! ! D31 D(13,1,21,22) -56.9905 -DE/DX = 0.0 ! ! D32 D(13,1,21,23) 62.5981 -DE/DX = 0.0 ! ! D33 D(13,1,21,24) -176.651 -DE/DX = 0.0 ! ! D34 D(17,1,21,22) 61.6761 -DE/DX = 0.0 ! ! D35 D(17,1,21,23) -178.7352 -DE/DX = 0.0 ! ! D36 D(17,1,21,24) -57.9843 -DE/DX = 0.0 ! ! D37 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D38 D(1,2,3,9) -58.9048 -DE/DX = 0.0 ! ! D39 D(1,2,3,10) 58.9048 -DE/DX = 0.0 ! ! D40 D(11,2,3,4) 56.9026 -DE/DX = 0.0 ! ! D41 D(11,2,3,9) 177.9978 -DE/DX = 0.0 ! ! D42 D(11,2,3,10) -64.1926 -DE/DX = 0.0 ! ! D43 D(12,2,3,4) -56.9026 -DE/DX = 0.0 ! ! D44 D(12,2,3,9) 64.1926 -DE/DX = 0.0 ! ! D45 D(12,2,3,10) -177.9978 -DE/DX = 0.0 ! ! D46 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D47 D(2,3,4,8) 0.0 -DE/DX = 0.0 ! ! D48 D(9,3,4,5) 57.1357 -DE/DX = 0.0 ! ! D49 D(9,3,4,8) -122.8643 -DE/DX = 0.0 ! ! D50 D(10,3,4,5) -57.1357 -DE/DX = 0.0 ! ! D51 D(10,3,4,8) 122.8643 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D53 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D54 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D55 D(8,4,5,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049045 0.000000 -0.019877 2 6 0 0.094406 0.000000 1.529880 3 6 0 1.484192 -0.000000 2.173075 4 6 0 1.412970 -0.000000 3.702543 5 7 0 2.631871 -0.000000 4.327827 6 1 0 2.652950 -0.000000 5.337428 7 1 0 3.504929 -0.000000 3.823353 8 8 0 0.365081 0.000000 4.331618 9 1 0 2.066154 -0.877248 1.859404 10 1 0 2.066154 0.877248 1.859404 11 1 0 -0.456089 0.872820 1.902012 12 1 0 -0.456089 -0.872820 1.902012 13 6 0 -1.434045 0.000000 -0.442076 14 1 0 -1.532837 0.000000 -1.534605 15 1 0 -1.955035 -0.885602 -0.058136 16 1 0 -1.955035 0.885602 -0.058136 17 6 0 0.727268 -1.259142 -0.595303 18 1 0 0.616714 -1.294979 -1.686044 19 1 0 1.801299 -1.284630 -0.376674 20 1 0 0.278883 -2.172768 -0.185257 21 6 0 0.727268 1.259142 -0.595303 22 1 0 0.616714 1.294979 -1.686044 23 1 0 0.278883 2.172768 -0.185257 24 1 0 1.801299 1.284630 -0.376674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550421 0.000000 3 C 2.620818 1.531406 0.000000 4 C 3.964430 2.541471 1.531125 0.000000 5 N 5.057027 3.777199 2.441336 1.369927 0.000000 6 H 5.956596 4.587327 3.373296 2.051926 1.009821 7 H 5.168515 4.109949 2.608983 2.095444 1.008327 8 O 4.362956 2.814783 2.431403 1.222214 2.266794 9 H 2.893094 2.183103 1.098468 2.143216 2.680058 10 H 2.893094 2.183103 1.098468 2.143216 2.680058 11 H 2.170399 1.096970 2.144757 2.738085 4.022672 12 H 2.170399 1.096970 2.144757 2.738085 4.022672 13 C 1.542014 2.494950 3.918562 5.028256 6.267667 14 H 2.190149 3.469725 4.780101 6.008786 7.191169 15 H 2.191368 2.739762 4.194148 5.125471 6.407860 16 H 2.191368 2.739762 4.194148 5.125471 6.407860 17 C 1.541603 2.549971 3.134053 4.530685 5.426800 18 H 2.185253 3.505986 4.162005 5.598916 6.473366 19 H 2.201811 2.863338 2.872639 4.294309 4.946964 20 H 2.191140 2.774283 3.425700 4.595875 5.534022 21 C 1.541603 2.549971 3.134053 4.530685 5.426800 22 H 2.185253 3.505986 4.162005 5.598916 6.473366 23 H 2.191140 2.774283 3.425700 4.595875 5.534022 24 H 2.201811 2.863338 2.872639 4.294309 4.946964 6 7 8 9 10 6 H 0.000000 7 H 1.737323 0.000000 8 O 2.499200 3.180720 0.000000 9 H 3.634631 2.587804 3.126509 0.000000 10 H 3.634631 2.587804 3.126509 1.754496 0.000000 11 H 4.714872 4.488098 2.709081 3.070222 2.522607 12 H 4.714872 4.488098 2.709081 2.522607 3.070222 13 C 7.078573 6.525898 5.101471 4.279926 4.279926 14 H 8.046469 7.354373 6.165604 5.024102 5.024102 15 H 7.150519 6.757326 5.043528 4.454997 4.791092 16 H 7.150519 6.757326 5.043528 4.791092 4.454997 17 C 6.363252 5.368925 5.098153 2.822064 3.518858 18 H 7.426465 6.353913 6.160564 3.852996 4.403368 19 H 5.918323 4.710929 5.087339 2.288265 3.121524 20 H 6.391961 5.585450 5.013034 3.008879 4.083819 21 C 6.363252 5.368925 5.098153 3.518858 2.822064 22 H 7.426465 6.353913 6.160564 4.403368 3.852996 23 H 6.391961 5.585450 5.013034 4.083819 3.008879 24 H 5.918323 4.710929 5.087339 3.121524 2.288265 11 12 13 14 15 11 H 0.000000 12 H 1.745641 0.000000 13 C 2.685696 2.685696 0.000000 14 H 3.705610 3.705610 1.096987 0.000000 15 H 3.030028 2.467627 1.096874 1.772711 0.000000 16 H 2.467627 3.030028 1.096874 1.772711 1.771204 17 C 3.490298 2.790369 2.506031 2.752418 2.760947 18 H 4.327171 3.768722 2.725810 2.514055 3.071085 19 H 3.865592 3.233852 3.481667 3.756001 3.790876 20 H 3.764636 2.566465 2.778668 3.134325 2.581346 21 C 2.790369 3.490298 2.506031 2.752418 3.476093 22 H 3.768722 4.327171 2.725810 2.514055 3.744184 23 H 2.566465 3.764636 2.778668 3.134325 3.789482 24 H 3.233852 3.865592 3.481667 3.756001 4.349876 16 17 18 19 20 16 H 0.000000 17 C 3.476093 0.000000 18 H 3.744184 1.096915 0.000000 19 H 4.349876 1.096353 1.765729 0.000000 20 H 3.789482 1.097223 1.771158 1.772902 0.000000 21 C 2.760947 2.518283 2.779473 2.769858 3.485282 22 H 3.071085 2.779473 2.589958 3.126031 3.793647 23 H 2.581346 3.485282 3.793647 3.782590 4.345536 24 H 3.790876 2.769858 3.126031 2.569260 3.782590 21 22 23 24 21 C 0.000000 22 H 1.096915 0.000000 23 H 1.097223 1.771158 0.000000 24 H 1.096353 1.765729 1.772902 0.000000 Stoichiometry C7H15NO Framework group CS[SG(C5H3NO),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588507 -0.521025 -0.000000 2 6 0 0.039423 -0.585372 -0.000000 3 6 0 -0.700445 0.755449 0.000000 4 6 0 -2.221047 0.576244 0.000000 5 7 0 -2.930963 1.747875 0.000000 6 1 0 -3.939527 1.697505 0.000000 7 1 0 -2.489493 2.654422 0.000000 8 8 0 -2.774443 -0.513508 -0.000000 9 1 0 -0.428714 1.358136 0.877248 10 1 0 -0.428714 1.358136 -0.877248 11 1 0 -0.292848 -1.160806 -0.872820 12 1 0 -0.292848 -1.160806 0.872820 13 6 0 2.114530 -1.970545 -0.000000 14 1 0 3.211311 -1.991829 -0.000000 15 1 0 1.768395 -2.517382 0.885602 16 1 0 1.768395 -2.517382 -0.885602 17 6 0 2.114530 0.196193 1.259142 18 1 0 3.210358 0.163050 1.294979 19 1 0 1.820496 1.252074 1.284630 20 1 0 1.737220 -0.280067 2.172768 21 6 0 2.114530 0.196193 -1.259142 22 1 0 3.210358 0.163050 -1.294979 23 1 0 1.737220 -0.280067 -2.172768 24 1 0 1.820496 1.252074 -1.284630 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1022062 0.7481232 0.7013718 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.10566 -14.35262 -10.28374 -10.19381 -10.19109 Alpha occ. eigenvalues -- -10.17356 -10.17060 -10.17059 -10.16733 -1.02403 Alpha occ. eigenvalues -- -0.89771 -0.82044 -0.75262 -0.68095 -0.67919 Alpha occ. eigenvalues -- -0.64862 -0.57482 -0.53443 -0.52407 -0.47305 Alpha occ. eigenvalues -- -0.46689 -0.43402 -0.43332 -0.43028 -0.39806 Alpha occ. eigenvalues -- -0.39102 -0.38463 -0.36625 -0.36028 -0.35559 Alpha occ. eigenvalues -- -0.34037 -0.31388 -0.31223 -0.31069 -0.26173 Alpha occ. eigenvalues -- -0.24363 Alpha virt. eigenvalues -- 0.03524 0.07194 0.07841 0.11773 0.13336 Alpha virt. eigenvalues -- 0.13405 0.13863 0.14495 0.15201 0.16610 Alpha virt. eigenvalues -- 0.17609 0.18734 0.19692 0.20399 0.22540 Alpha virt. eigenvalues -- 0.22846 0.24122 0.24430 0.24734 0.25472 Alpha virt. eigenvalues -- 0.26085 0.30285 0.35317 0.37967 0.50365 Alpha virt. eigenvalues -- 0.50758 0.51338 0.52261 0.54476 0.56241 Alpha virt. eigenvalues -- 0.57402 0.62161 0.62813 0.64944 0.65676 Alpha virt. eigenvalues -- 0.67756 0.69207 0.70853 0.72806 0.73409 Alpha virt. eigenvalues -- 0.75017 0.75329 0.80204 0.82848 0.85448 Alpha virt. eigenvalues -- 0.85525 0.87625 0.87679 0.88574 0.89704 Alpha virt. eigenvalues -- 0.89813 0.91013 0.91376 0.91741 0.92975 Alpha virt. eigenvalues -- 0.93793 0.94326 0.95193 0.96848 0.98484 Alpha virt. eigenvalues -- 0.98971 1.01035 1.03072 1.03095 1.06697 Alpha virt. eigenvalues -- 1.13226 1.16621 1.32428 1.33486 1.35678 Alpha virt. eigenvalues -- 1.39310 1.40602 1.44130 1.48429 1.51518 Alpha virt. eigenvalues -- 1.60310 1.61589 1.65366 1.69548 1.71778 Alpha virt. eigenvalues -- 1.72870 1.76252 1.78837 1.83427 1.85316 Alpha virt. eigenvalues -- 1.85702 1.88201 1.88671 1.91505 1.93072 Alpha virt. eigenvalues -- 1.98298 1.98949 2.04115 2.09001 2.09942 Alpha virt. eigenvalues -- 2.10480 2.10957 2.15079 2.19666 2.25051 Alpha virt. eigenvalues -- 2.25090 2.26616 2.26962 2.27509 2.28007 Alpha virt. eigenvalues -- 2.29486 2.33585 2.44353 2.45896 2.50443 Alpha virt. eigenvalues -- 2.58896 2.63301 2.64268 2.71551 2.73655 Alpha virt. eigenvalues -- 2.74045 2.74629 2.88814 2.99921 3.09767 Alpha virt. eigenvalues -- 3.80542 4.03666 4.14079 4.26848 4.31045 Alpha virt. eigenvalues -- 4.31876 4.42535 4.52797 4.69786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.746278 0.370634 -0.030455 0.004117 -0.000032 0.000001 2 C 0.370634 5.026069 0.351279 -0.025538 0.004098 -0.000182 3 C -0.030455 0.351279 5.381789 0.296046 -0.133894 0.008527 4 C 0.004117 -0.025538 0.296046 4.295382 0.282260 -0.001435 5 N -0.000032 0.004098 -0.133894 0.282260 7.107516 0.283767 6 H 0.000001 -0.000182 0.008527 -0.001435 0.283767 0.383891 7 H -0.000016 -0.000128 0.004652 -0.016007 0.298518 -0.021252 8 O 0.000596 0.008162 -0.099909 0.618601 -0.092782 0.007785 9 H -0.004458 -0.031040 0.349852 -0.024915 0.001973 -0.000219 10 H -0.004458 -0.031040 0.349852 -0.024915 0.001973 -0.000219 11 H -0.035283 0.374051 -0.043295 -0.002054 0.000252 -0.000004 12 H -0.035283 0.374051 -0.043295 -0.002054 0.000252 -0.000004 13 C 0.388702 -0.056450 0.004263 -0.000081 0.000001 -0.000000 14 H -0.028312 0.005204 -0.000153 0.000001 -0.000000 0.000000 15 H -0.028747 -0.005173 0.000017 -0.000004 -0.000000 -0.000000 16 H -0.028747 -0.005173 0.000017 -0.000004 -0.000000 -0.000000 17 C 0.381011 -0.054835 -0.006277 0.000014 -0.000005 0.000000 18 H -0.028602 0.005019 0.000147 0.000002 -0.000000 0.000000 19 H -0.028856 -0.005432 0.001156 0.000006 0.000004 -0.000000 20 H -0.029498 -0.004291 -0.000275 -0.000041 0.000000 -0.000000 21 C 0.381011 -0.054835 -0.006277 0.000014 -0.000005 0.000000 22 H -0.028602 0.005019 0.000147 0.000002 -0.000000 0.000000 23 H -0.029498 -0.004291 -0.000275 -0.000041 0.000000 -0.000000 24 H -0.028856 -0.005432 0.001156 0.000006 0.000004 -0.000000 7 8 9 10 11 12 1 C -0.000016 0.000596 -0.004458 -0.004458 -0.035283 -0.035283 2 C -0.000128 0.008162 -0.031040 -0.031040 0.374051 0.374051 3 C 0.004652 -0.099909 0.349852 0.349852 -0.043295 -0.043295 4 C -0.016007 0.618601 -0.024915 -0.024915 -0.002054 -0.002054 5 N 0.298518 -0.092782 0.001973 0.001973 0.000252 0.000252 6 H -0.021252 0.007785 -0.000219 -0.000219 -0.000004 -0.000004 7 H 0.397416 0.003582 0.000943 0.000943 -0.000004 -0.000004 8 O 0.003582 8.047492 0.000982 0.000982 0.004392 0.004392 9 H 0.000943 0.000982 0.578645 -0.036075 0.005403 -0.004436 10 H 0.000943 0.000982 -0.036075 0.578645 -0.004436 0.005403 11 H -0.000004 0.004392 0.005403 -0.004436 0.585266 -0.033106 12 H -0.000004 0.004392 -0.004436 0.005403 -0.033106 0.585266 13 C -0.000000 -0.000000 0.000069 0.000069 -0.004931 -0.004931 14 H 0.000000 0.000000 0.000002 0.000002 -0.000024 -0.000024 15 H 0.000000 -0.000001 -0.000003 0.000001 -0.000267 0.004926 16 H 0.000000 -0.000001 0.000001 -0.000003 0.004926 -0.000267 17 C 0.000001 -0.000006 0.003473 -0.000394 0.005857 -0.006424 18 H -0.000000 0.000000 -0.000143 -0.000022 -0.000164 -0.000059 19 H -0.000002 0.000001 0.002874 0.000311 -0.000071 -0.000039 20 H 0.000000 -0.000001 0.000345 0.000056 -0.000036 0.004476 21 C 0.000001 -0.000006 -0.000394 0.003473 -0.006424 0.005857 22 H -0.000000 0.000000 -0.000022 -0.000143 -0.000059 -0.000164 23 H 0.000000 -0.000001 0.000056 0.000345 0.004476 -0.000036 24 H -0.000002 0.000001 0.000311 0.002874 -0.000039 -0.000071 13 14 15 16 17 18 1 C 0.388702 -0.028312 -0.028747 -0.028747 0.381011 -0.028602 2 C -0.056450 0.005204 -0.005173 -0.005173 -0.054835 0.005019 3 C 0.004263 -0.000153 0.000017 0.000017 -0.006277 0.000147 4 C -0.000081 0.000001 -0.000004 -0.000004 0.000014 0.000002 5 N 0.000001 -0.000000 -0.000000 -0.000000 -0.000005 -0.000000 6 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 0.000000 0.000000 0.000000 0.000001 -0.000000 8 O -0.000000 0.000000 -0.000001 -0.000001 -0.000006 0.000000 9 H 0.000069 0.000002 -0.000003 0.000001 0.003473 -0.000143 10 H 0.000069 0.000002 0.000001 -0.000003 -0.000394 -0.000022 11 H -0.004931 -0.000024 -0.000267 0.004926 0.005857 -0.000164 12 H -0.004931 -0.000024 0.004926 -0.000267 -0.006424 -0.000059 13 C 5.150596 0.363646 0.366621 0.366621 -0.061800 -0.005816 14 H 0.363646 0.586983 -0.030560 -0.030560 -0.005033 0.004517 15 H 0.366621 -0.030560 0.578505 -0.030180 -0.004945 -0.000144 16 H 0.366621 -0.030560 -0.030180 0.578505 0.005865 -0.000024 17 C -0.061800 -0.005033 -0.004945 0.005865 5.159377 0.366944 18 H -0.005816 0.004517 -0.000144 -0.000024 0.366944 0.581860 19 H 0.005693 -0.000051 -0.000051 -0.000197 0.365107 -0.031268 20 H -0.004468 -0.000136 0.003913 -0.000066 0.366581 -0.030331 21 C -0.061800 -0.005033 0.005865 -0.004945 -0.064737 -0.004334 22 H -0.005816 0.004517 -0.000024 -0.000144 -0.004334 0.003832 23 H -0.004468 -0.000136 -0.000066 0.003913 0.005811 -0.000073 24 H 0.005693 -0.000051 -0.000197 -0.000051 -0.005003 -0.000180 19 20 21 22 23 24 1 C -0.028856 -0.029498 0.381011 -0.028602 -0.029498 -0.028856 2 C -0.005432 -0.004291 -0.054835 0.005019 -0.004291 -0.005432 3 C 0.001156 -0.000275 -0.006277 0.000147 -0.000275 0.001156 4 C 0.000006 -0.000041 0.000014 0.000002 -0.000041 0.000006 5 N 0.000004 0.000000 -0.000005 -0.000000 0.000000 0.000004 6 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 H -0.000002 0.000000 0.000001 -0.000000 0.000000 -0.000002 8 O 0.000001 -0.000001 -0.000006 0.000000 -0.000001 0.000001 9 H 0.002874 0.000345 -0.000394 -0.000022 0.000056 0.000311 10 H 0.000311 0.000056 0.003473 -0.000143 0.000345 0.002874 11 H -0.000071 -0.000036 -0.006424 -0.000059 0.004476 -0.000039 12 H -0.000039 0.004476 0.005857 -0.000164 -0.000036 -0.000071 13 C 0.005693 -0.004468 -0.061800 -0.005816 -0.004468 0.005693 14 H -0.000051 -0.000136 -0.005033 0.004517 -0.000136 -0.000051 15 H -0.000051 0.003913 0.005865 -0.000024 -0.000066 -0.000197 16 H -0.000197 -0.000066 -0.004945 -0.000144 0.003913 -0.000051 17 C 0.365107 0.366581 -0.064737 -0.004334 0.005811 -0.005003 18 H -0.031268 -0.030331 -0.004334 0.003832 -0.000073 -0.000180 19 H 0.589010 -0.031660 -0.005003 -0.000180 -0.000033 0.004013 20 H -0.031660 0.579950 0.005811 -0.000073 -0.000193 -0.000033 21 C -0.005003 0.005811 5.159377 0.366944 0.366581 0.365107 22 H -0.000180 -0.000073 0.366944 0.581860 -0.030331 -0.031268 23 H -0.000033 -0.000193 0.366581 -0.030331 0.579950 -0.031660 24 H 0.004013 -0.000033 0.365107 -0.031268 -0.031660 0.589010 Mulliken charges: 1 1 C 0.097352 2 C -0.239744 3 C -0.384793 4 C 0.600638 5 N -0.753900 6 H 0.339345 7 H 0.331357 8 O -0.504260 9 H 0.156778 10 H 0.156778 11 H 0.145577 12 H 0.145577 13 C -0.441411 14 H 0.135204 15 H 0.140516 16 H 0.140516 17 C -0.446246 18 H 0.138841 19 H 0.134669 20 H 0.139971 21 C -0.446246 22 H 0.138841 23 H 0.139971 24 H 0.134669 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097352 2 C 0.051410 3 C -0.071237 4 C 0.600638 5 N -0.083198 8 O -0.504260 13 C -0.025174 17 C -0.032765 21 C -0.032765 Electronic spatial extent (au): = 1747.8661 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8304 Y= 3.3895 Z= -0.0000 Tot= 3.4897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3855 YY= -52.2316 ZZ= -57.7631 XY= -10.1963 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2588 YY= 3.8951 ZZ= -1.6364 XY= -10.1963 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.4599 YYY= 22.9605 ZZZ= -0.0000 XYY= -21.5821 XXY= 33.4251 XXZ= 0.0000 XZZ= -5.9808 YZZ= -2.0288 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1426.8177 YYYY= -440.6975 ZZZZ= -251.7951 XXXY= 80.7799 XXXZ= 0.0000 YYYX= 158.7313 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -301.2301 XXZZ= -312.6575 YYZZ= -123.9689 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 69.9985 N-N= 4.724095708868D+02 E-N=-1.887409581504D+03 KE= 4.018576014147D+02 Symmetry A' KE= 3.477293204515D+02 Symmetry A" KE= 5.412828096326D+01 B after Tr= -0.019516 -0.000000 -0.020727 Rot= 0.999996 -0.000000 -0.002979 -0.000000 Ang= -0.34 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 N,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 O,4,B7,3,A6,2,D5,0 H,3,B8,2,A7,1,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,3,D8,0 H,2,B11,1,A10,3,D9,0 C,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 H,13,B14,1,A13,2,D12,0 H,13,B15,1,A14,2,D13,0 C,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,17,B18,1,A17,2,D16,0 H,17,B19,1,A18,2,D17,0 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 H,21,B22,1,A21,2,D20,0 H,21,B23,1,A22,2,D21,0 Variables: B1=1.55042066 B2=1.53140627 B3=1.53112535 B4=1.36992722 B5=1.00982092 B6=1.00832686 B7=1.222214 B8=1.09846845 B9=1.09846845 B10=1.09696989 B11=1.09696989 B12=1.54201426 B13=1.0969869 B14=1.09687367 B15=1.09687367 B16=1.54160271 B17=1.09691493 B18=1.09635347 B19=1.09722337 B20=1.54160271 B21=1.09691493 B22=1.09722337 B23=1.09635347 A1=116.51134134 A2=112.16861948 A3=114.49120308 A4=118.35341592 A5=122.82226456 A6=123.64364682 A7=111.15345004 A8=111.15345004 A9=108.92977042 A10=108.92977042 A11=107.56690629 A12=111.05728166 A13=111.16099909 A14=111.16099909 A15=111.11451376 A16=110.70202564 A17=112.05789343 A18=111.15086497 A19=111.11451376 A20=110.70202564 A21=111.15086497 A22=112.05789343 D1=180. D2=180. D3=180. D4=0. D5=0. D6=-58.90481147 D7=58.90481147 D8=122.73746862 D9=-122.73746862 D10=180. D11=180. D12=-59.97033544 D13=59.97033544 D14=61.11100152 D15=175.18504687 D16=-65.15448696 D17=55.59640953 D18=-61.11100152 D19=-175.18504687 D20=-55.59640953 D21=65.15448696 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C7H15N1O1\BESSELMAN\03-Sep-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H15ON 4,4-dimet hylamide\\0,1\C,0.0490449418,0.0000000005,-0.0198771636\C,0.0944062594 ,0.0000000005,1.529879774\C,1.4841922586,-0.0000000002,2.1730749577\C, 1.4129698168,-0.0000000001,3.7025429045\N,2.6318712068,-0.0000000007,4 .3278268234\H,2.652949826,-0.0000000007,5.3374277274\H,3.5049285243,-0 .0000000011,3.8233528668\O,0.3650807297,0.0000000003,4.3316180322\H,2. 0661542318,-0.8772478295,1.8594040316\H,2.0661542326,0.8772478286,1.85 94040316\H,-0.4560889266,0.8728204794,1.9020120049\H,-0.4560889274,-0. 8728204779,1.9020120049\C,-1.4340450748,0.0000000012,-0.4420761445\H,- 1.5328374804,0.0000000013,-1.5346054684\H,-1.9550353103,-0.8856021575, -0.0581362521\H,-1.9550353095,0.8856021604,-0.0581362521\C,0.727267924 7,-1.2591416492,-0.5953029183\H,0.6167136201,-1.294979089,-1.686043854 1\H,1.8012990397,-1.2846297605,-0.3766743725\H,0.2788829299,-2.1727678 068,-0.1852574634\C,0.7272679258,1.2591416496,-0.5953029183\H,0.616713 6213,1.2949790895,-1.6860438541\H,0.2788829319,2.1727678077,-0.1852574 633\H,1.8012990408,1.2846297599,-0.3766743725\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-405.7796136\RMSD=5.870e-09\RMSF=1.369e-05\Dipole=1.30 70811,0.,-0.4201781\Quadrupole=3.9425342,-1.2165869,-2.7259473,0.,7.18 21312,0.\PG=CS [SG(C5H3N1O1),X(C2H12)]\\@ The archive entry for this job was punched. PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 14 minutes 35.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 17.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 18:33:21 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/514813/Gau-9970.chk" ------------------------- C7H15ON 4,4-dimethylamide ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0490449418,0.0000000005,-0.0198771636 C,0,0.0944062594,0.0000000005,1.529879774 C,0,1.4841922586,-0.0000000002,2.1730749577 C,0,1.4129698168,-0.0000000001,3.7025429045 N,0,2.6318712068,-0.0000000007,4.3278268234 H,0,2.652949826,-0.0000000007,5.3374277274 H,0,3.5049285243,-0.0000000011,3.8233528668 O,0,0.3650807297,0.0000000003,4.3316180322 H,0,2.0661542318,-0.8772478295,1.8594040316 H,0,2.0661542326,0.8772478286,1.8594040316 H,0,-0.4560889266,0.8728204794,1.9020120049 H,0,-0.4560889274,-0.8728204779,1.9020120049 C,0,-1.4340450748,0.0000000012,-0.4420761445 H,0,-1.5328374804,0.0000000013,-1.5346054684 H,0,-1.9550353103,-0.8856021575,-0.0581362521 H,0,-1.9550353095,0.8856021604,-0.0581362521 C,0,0.7272679247,-1.2591416492,-0.5953029183 H,0,0.6167136201,-1.294979089,-1.6860438541 H,0,1.8012990397,-1.2846297605,-0.3766743725 H,0,0.2788829299,-2.1727678068,-0.1852574634 C,0,0.7272679258,1.2591416496,-0.5953029183 H,0,0.6167136213,1.2949790895,-1.6860438541 H,0,0.2788829319,2.1727678077,-0.1852574633 H,0,1.8012990408,1.2846297599,-0.3766743725 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5504 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.542 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5416 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.5416 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5314 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.097 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5311 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0985 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0985 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3699 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.2222 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0098 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0083 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.097 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0969 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0969 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0969 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0964 calculate D2E/DX2 analytically ! ! R20 R(17,20) 1.0972 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.0969 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(21,24) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 107.5669 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.1145 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 111.1145 calculate D2E/DX2 analytically ! ! A4 A(13,1,17) 108.7196 calculate D2E/DX2 analytically ! ! A5 A(13,1,21) 108.7196 calculate D2E/DX2 analytically ! ! A6 A(17,1,21) 109.5264 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.5113 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 108.9298 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 108.9298 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 108.2367 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 108.2367 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 105.4362 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.1686 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 111.1535 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 111.1535 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.0525 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 108.0525 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 105.9951 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.4912 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 123.6436 calculate D2E/DX2 analytically ! ! A21 A(5,4,8) 121.8652 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.3534 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 122.8223 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 118.8243 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 111.0573 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 111.161 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 111.161 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 107.8083 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 107.8083 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 107.6829 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 110.702 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 112.0579 calculate D2E/DX2 analytically ! ! A33 A(1,17,20) 111.1509 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 107.2335 calculate D2E/DX2 analytically ! ! A35 A(18,17,20) 107.6509 calculate D2E/DX2 analytically ! ! A36 A(19,17,20) 107.8456 calculate D2E/DX2 analytically ! ! A37 A(1,21,22) 110.702 calculate D2E/DX2 analytically ! ! A38 A(1,21,23) 111.1509 calculate D2E/DX2 analytically ! ! A39 A(1,21,24) 112.0579 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 107.6509 calculate D2E/DX2 analytically ! ! A41 A(22,21,24) 107.2335 calculate D2E/DX2 analytically ! ! A42 A(23,21,24) 107.8456 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -57.2625 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 57.2625 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 61.111 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,11) -176.1515 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,12) -61.6265 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -61.111 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,11) 61.6265 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,12) 176.1515 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,15) -59.9703 calculate D2E/DX2 analytically ! ! D12 D(2,1,13,16) 59.9703 calculate D2E/DX2 analytically ! ! D13 D(17,1,13,14) -59.5865 calculate D2E/DX2 analytically ! ! D14 D(17,1,13,15) 60.4432 calculate D2E/DX2 analytically ! ! D15 D(17,1,13,16) -179.6162 calculate D2E/DX2 analytically ! ! D16 D(21,1,13,14) 59.5865 calculate D2E/DX2 analytically ! ! D17 D(21,1,13,15) 179.6162 calculate D2E/DX2 analytically ! ! D18 D(21,1,13,16) -60.4432 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,18) 175.185 calculate D2E/DX2 analytically ! ! D20 D(2,1,17,19) -65.1545 calculate D2E/DX2 analytically ! ! D21 D(2,1,17,20) 55.5964 calculate D2E/DX2 analytically ! ! D22 D(13,1,17,18) 56.9905 calculate D2E/DX2 analytically ! ! D23 D(13,1,17,19) 176.651 calculate D2E/DX2 analytically ! ! D24 D(13,1,17,20) -62.5981 calculate D2E/DX2 analytically ! ! D25 D(21,1,17,18) -61.6761 calculate D2E/DX2 analytically ! ! D26 D(21,1,17,19) 57.9843 calculate D2E/DX2 analytically ! ! D27 D(21,1,17,20) 178.7352 calculate D2E/DX2 analytically ! ! D28 D(2,1,21,22) -175.185 calculate D2E/DX2 analytically ! ! D29 D(2,1,21,23) -55.5964 calculate D2E/DX2 analytically ! ! D30 D(2,1,21,24) 65.1545 calculate D2E/DX2 analytically ! ! D31 D(13,1,21,22) -56.9905 calculate D2E/DX2 analytically ! ! D32 D(13,1,21,23) 62.5981 calculate D2E/DX2 analytically ! ! D33 D(13,1,21,24) -176.651 calculate D2E/DX2 analytically ! ! D34 D(17,1,21,22) 61.6761 calculate D2E/DX2 analytically ! ! D35 D(17,1,21,23) -178.7352 calculate D2E/DX2 analytically ! ! D36 D(17,1,21,24) -57.9843 calculate D2E/DX2 analytically ! ! D37 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D38 D(1,2,3,9) -58.9048 calculate D2E/DX2 analytically ! ! D39 D(1,2,3,10) 58.9048 calculate D2E/DX2 analytically ! ! D40 D(11,2,3,4) 56.9026 calculate D2E/DX2 analytically ! ! D41 D(11,2,3,9) 177.9978 calculate D2E/DX2 analytically ! ! D42 D(11,2,3,10) -64.1926 calculate D2E/DX2 analytically ! ! D43 D(12,2,3,4) -56.9026 calculate D2E/DX2 analytically ! ! D44 D(12,2,3,9) 64.1926 calculate D2E/DX2 analytically ! ! D45 D(12,2,3,10) -177.9978 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D47 D(2,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D48 D(9,3,4,5) 57.1357 calculate D2E/DX2 analytically ! ! D49 D(9,3,4,8) -122.8643 calculate D2E/DX2 analytically ! ! D50 D(10,3,4,5) -57.1357 calculate D2E/DX2 analytically ! ! D51 D(10,3,4,8) 122.8643 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D54 D(8,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D55 D(8,4,5,7) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049045 0.000000 -0.019877 2 6 0 0.094406 0.000000 1.529880 3 6 0 1.484192 -0.000000 2.173075 4 6 0 1.412970 -0.000000 3.702543 5 7 0 2.631871 -0.000000 4.327827 6 1 0 2.652950 -0.000000 5.337428 7 1 0 3.504929 -0.000000 3.823353 8 8 0 0.365081 0.000000 4.331618 9 1 0 2.066154 -0.877248 1.859404 10 1 0 2.066154 0.877248 1.859404 11 1 0 -0.456089 0.872820 1.902012 12 1 0 -0.456089 -0.872820 1.902012 13 6 0 -1.434045 0.000000 -0.442076 14 1 0 -1.532837 0.000000 -1.534605 15 1 0 -1.955035 -0.885602 -0.058136 16 1 0 -1.955035 0.885602 -0.058136 17 6 0 0.727268 -1.259142 -0.595303 18 1 0 0.616714 -1.294979 -1.686044 19 1 0 1.801299 -1.284630 -0.376674 20 1 0 0.278883 -2.172768 -0.185257 21 6 0 0.727268 1.259142 -0.595303 22 1 0 0.616714 1.294979 -1.686044 23 1 0 0.278883 2.172768 -0.185257 24 1 0 1.801299 1.284630 -0.376674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550421 0.000000 3 C 2.620818 1.531406 0.000000 4 C 3.964430 2.541471 1.531125 0.000000 5 N 5.057027 3.777199 2.441336 1.369927 0.000000 6 H 5.956596 4.587327 3.373296 2.051926 1.009821 7 H 5.168515 4.109949 2.608983 2.095444 1.008327 8 O 4.362956 2.814783 2.431403 1.222214 2.266794 9 H 2.893094 2.183103 1.098468 2.143216 2.680058 10 H 2.893094 2.183103 1.098468 2.143216 2.680058 11 H 2.170399 1.096970 2.144757 2.738085 4.022672 12 H 2.170399 1.096970 2.144757 2.738085 4.022672 13 C 1.542014 2.494950 3.918562 5.028256 6.267667 14 H 2.190149 3.469725 4.780101 6.008786 7.191169 15 H 2.191368 2.739762 4.194148 5.125471 6.407860 16 H 2.191368 2.739762 4.194148 5.125471 6.407860 17 C 1.541603 2.549971 3.134053 4.530685 5.426800 18 H 2.185253 3.505986 4.162005 5.598916 6.473366 19 H 2.201811 2.863338 2.872639 4.294309 4.946964 20 H 2.191140 2.774283 3.425700 4.595875 5.534022 21 C 1.541603 2.549971 3.134053 4.530685 5.426800 22 H 2.185253 3.505986 4.162005 5.598916 6.473366 23 H 2.191140 2.774283 3.425700 4.595875 5.534022 24 H 2.201811 2.863338 2.872639 4.294309 4.946964 6 7 8 9 10 6 H 0.000000 7 H 1.737323 0.000000 8 O 2.499200 3.180720 0.000000 9 H 3.634631 2.587804 3.126509 0.000000 10 H 3.634631 2.587804 3.126509 1.754496 0.000000 11 H 4.714872 4.488098 2.709081 3.070222 2.522607 12 H 4.714872 4.488098 2.709081 2.522607 3.070222 13 C 7.078573 6.525898 5.101471 4.279926 4.279926 14 H 8.046469 7.354373 6.165604 5.024102 5.024102 15 H 7.150519 6.757326 5.043528 4.454997 4.791092 16 H 7.150519 6.757326 5.043528 4.791092 4.454997 17 C 6.363252 5.368925 5.098153 2.822064 3.518858 18 H 7.426465 6.353913 6.160564 3.852996 4.403368 19 H 5.918323 4.710929 5.087339 2.288265 3.121524 20 H 6.391961 5.585450 5.013034 3.008879 4.083819 21 C 6.363252 5.368925 5.098153 3.518858 2.822064 22 H 7.426465 6.353913 6.160564 4.403368 3.852996 23 H 6.391961 5.585450 5.013034 4.083819 3.008879 24 H 5.918323 4.710929 5.087339 3.121524 2.288265 11 12 13 14 15 11 H 0.000000 12 H 1.745641 0.000000 13 C 2.685696 2.685696 0.000000 14 H 3.705610 3.705610 1.096987 0.000000 15 H 3.030028 2.467627 1.096874 1.772711 0.000000 16 H 2.467627 3.030028 1.096874 1.772711 1.771204 17 C 3.490298 2.790369 2.506031 2.752418 2.760947 18 H 4.327171 3.768722 2.725810 2.514055 3.071085 19 H 3.865592 3.233852 3.481667 3.756001 3.790876 20 H 3.764636 2.566465 2.778668 3.134325 2.581346 21 C 2.790369 3.490298 2.506031 2.752418 3.476093 22 H 3.768722 4.327171 2.725810 2.514055 3.744184 23 H 2.566465 3.764636 2.778668 3.134325 3.789482 24 H 3.233852 3.865592 3.481667 3.756001 4.349876 16 17 18 19 20 16 H 0.000000 17 C 3.476093 0.000000 18 H 3.744184 1.096915 0.000000 19 H 4.349876 1.096353 1.765729 0.000000 20 H 3.789482 1.097223 1.771158 1.772902 0.000000 21 C 2.760947 2.518283 2.779473 2.769858 3.485282 22 H 3.071085 2.779473 2.589958 3.126031 3.793647 23 H 2.581346 3.485282 3.793647 3.782590 4.345536 24 H 3.790876 2.769858 3.126031 2.569260 3.782590 21 22 23 24 21 C 0.000000 22 H 1.096915 0.000000 23 H 1.097223 1.771158 0.000000 24 H 1.096353 1.765729 1.772902 0.000000 Stoichiometry C7H15NO Framework group CS[SG(C5H3NO),X(C2H12)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588507 -0.521025 0.000000 2 6 0 0.039423 -0.585372 0.000000 3 6 0 -0.700445 0.755449 -0.000000 4 6 0 -2.221047 0.576244 -0.000000 5 7 0 -2.930963 1.747875 -0.000000 6 1 0 -3.939527 1.697505 -0.000000 7 1 0 -2.489493 2.654422 -0.000000 8 8 0 -2.774443 -0.513508 -0.000000 9 1 0 -0.428714 1.358136 0.877248 10 1 0 -0.428714 1.358136 -0.877248 11 1 0 -0.292848 -1.160806 -0.872820 12 1 0 -0.292848 -1.160806 0.872820 13 6 0 2.114530 -1.970545 0.000000 14 1 0 3.211311 -1.991829 0.000000 15 1 0 1.768395 -2.517382 0.885602 16 1 0 1.768395 -2.517382 -0.885602 17 6 0 2.114530 0.196193 1.259142 18 1 0 3.210358 0.163050 1.294979 19 1 0 1.820496 1.252074 1.284630 20 1 0 1.737220 -0.280067 2.172768 21 6 0 2.114530 0.196193 -1.259142 22 1 0 3.210358 0.163050 -1.294979 23 1 0 1.737220 -0.280067 -2.172768 24 1 0 1.820496 1.252074 -1.284630 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1022062 0.7481232 0.7013718 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 165 basis functions, 312 primitive gaussians, 165 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 472.4095708868 Hartrees. NAtoms= 24 NActive= 24 NUniq= 17 SFac= 1.99D+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= 165 RedAO= T EigKep= 2.66D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514813/Gau-9970.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=141346150. 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) = -405.779613613 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 165 NBasis= 165 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 165 NOA= 36 NOB= 36 NVA= 129 NVB= 129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=141356035. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 8.60D-15 1.85D-09 XBig12= 6.45D+01 3.95D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.60D-15 1.85D-09 XBig12= 9.46D+00 7.47D-01. 54 vectors produced by pass 2 Test12= 8.60D-15 1.85D-09 XBig12= 6.21D-02 3.94D-02. 54 vectors produced by pass 3 Test12= 8.60D-15 1.85D-09 XBig12= 3.30D-04 2.77D-03. 54 vectors produced by pass 4 Test12= 8.60D-15 1.85D-09 XBig12= 5.59D-07 9.62D-05. 36 vectors produced by pass 5 Test12= 8.60D-15 1.85D-09 XBig12= 3.78D-10 2.40D-06. 4 vectors produced by pass 6 Test12= 8.60D-15 1.85D-09 XBig12= 2.51D-13 8.63D-08. 2 vectors produced by pass 7 Test12= 8.60D-15 1.85D-09 XBig12= 2.10D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 312 with 54 vectors. Isotropic polarizability for W= 0.000000 82.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.10566 -14.35262 -10.28374 -10.19381 -10.19109 Alpha occ. eigenvalues -- -10.17356 -10.17060 -10.17059 -10.16733 -1.02403 Alpha occ. eigenvalues -- -0.89771 -0.82044 -0.75262 -0.68095 -0.67919 Alpha occ. eigenvalues -- -0.64862 -0.57482 -0.53443 -0.52407 -0.47305 Alpha occ. eigenvalues -- -0.46689 -0.43402 -0.43332 -0.43028 -0.39806 Alpha occ. eigenvalues -- -0.39102 -0.38463 -0.36625 -0.36028 -0.35559 Alpha occ. eigenvalues -- -0.34037 -0.31388 -0.31223 -0.31069 -0.26173 Alpha occ. eigenvalues -- -0.24363 Alpha virt. eigenvalues -- 0.03524 0.07194 0.07841 0.11773 0.13336 Alpha virt. eigenvalues -- 0.13405 0.13863 0.14495 0.15201 0.16610 Alpha virt. eigenvalues -- 0.17609 0.18734 0.19692 0.20399 0.22540 Alpha virt. eigenvalues -- 0.22846 0.24122 0.24430 0.24734 0.25472 Alpha virt. eigenvalues -- 0.26085 0.30285 0.35317 0.37967 0.50365 Alpha virt. eigenvalues -- 0.50758 0.51338 0.52261 0.54476 0.56241 Alpha virt. eigenvalues -- 0.57402 0.62161 0.62813 0.64944 0.65676 Alpha virt. eigenvalues -- 0.67756 0.69207 0.70853 0.72806 0.73409 Alpha virt. eigenvalues -- 0.75017 0.75329 0.80204 0.82848 0.85448 Alpha virt. eigenvalues -- 0.85525 0.87625 0.87679 0.88574 0.89704 Alpha virt. eigenvalues -- 0.89813 0.91013 0.91376 0.91741 0.92975 Alpha virt. eigenvalues -- 0.93793 0.94326 0.95193 0.96848 0.98484 Alpha virt. eigenvalues -- 0.98971 1.01035 1.03072 1.03095 1.06697 Alpha virt. eigenvalues -- 1.13226 1.16621 1.32428 1.33486 1.35678 Alpha virt. eigenvalues -- 1.39310 1.40602 1.44130 1.48429 1.51518 Alpha virt. eigenvalues -- 1.60310 1.61589 1.65366 1.69548 1.71779 Alpha virt. eigenvalues -- 1.72870 1.76252 1.78837 1.83427 1.85316 Alpha virt. eigenvalues -- 1.85702 1.88201 1.88671 1.91505 1.93072 Alpha virt. eigenvalues -- 1.98298 1.98949 2.04115 2.09001 2.09942 Alpha virt. eigenvalues -- 2.10480 2.10957 2.15079 2.19666 2.25051 Alpha virt. eigenvalues -- 2.25090 2.26616 2.26962 2.27509 2.28007 Alpha virt. eigenvalues -- 2.29486 2.33585 2.44353 2.45896 2.50443 Alpha virt. eigenvalues -- 2.58896 2.63301 2.64268 2.71551 2.73655 Alpha virt. eigenvalues -- 2.74045 2.74629 2.88814 2.99921 3.09767 Alpha virt. eigenvalues -- 3.80542 4.03666 4.14079 4.26848 4.31045 Alpha virt. eigenvalues -- 4.31876 4.42535 4.52797 4.69786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.746278 0.370634 -0.030455 0.004117 -0.000032 0.000001 2 C 0.370634 5.026068 0.351279 -0.025538 0.004098 -0.000182 3 C -0.030455 0.351279 5.381789 0.296046 -0.133894 0.008527 4 C 0.004117 -0.025538 0.296046 4.295382 0.282260 -0.001435 5 N -0.000032 0.004098 -0.133894 0.282260 7.107516 0.283767 6 H 0.000001 -0.000182 0.008527 -0.001435 0.283767 0.383891 7 H -0.000016 -0.000128 0.004652 -0.016007 0.298518 -0.021252 8 O 0.000596 0.008162 -0.099909 0.618601 -0.092782 0.007785 9 H -0.004458 -0.031040 0.349852 -0.024915 0.001973 -0.000219 10 H -0.004458 -0.031040 0.349852 -0.024915 0.001973 -0.000219 11 H -0.035283 0.374051 -0.043295 -0.002054 0.000252 -0.000004 12 H -0.035283 0.374051 -0.043295 -0.002054 0.000252 -0.000004 13 C 0.388702 -0.056450 0.004263 -0.000081 0.000001 -0.000000 14 H -0.028312 0.005204 -0.000153 0.000001 -0.000000 0.000000 15 H -0.028747 -0.005173 0.000017 -0.000004 -0.000000 -0.000000 16 H -0.028747 -0.005173 0.000017 -0.000004 -0.000000 -0.000000 17 C 0.381011 -0.054835 -0.006277 0.000014 -0.000005 0.000000 18 H -0.028602 0.005019 0.000147 0.000002 -0.000000 0.000000 19 H -0.028856 -0.005432 0.001156 0.000006 0.000004 -0.000000 20 H -0.029498 -0.004291 -0.000275 -0.000041 0.000000 -0.000000 21 C 0.381011 -0.054835 -0.006277 0.000014 -0.000005 0.000000 22 H -0.028602 0.005019 0.000147 0.000002 -0.000000 0.000000 23 H -0.029498 -0.004291 -0.000275 -0.000041 0.000000 -0.000000 24 H -0.028856 -0.005432 0.001156 0.000006 0.000004 -0.000000 7 8 9 10 11 12 1 C -0.000016 0.000596 -0.004458 -0.004458 -0.035283 -0.035283 2 C -0.000128 0.008162 -0.031040 -0.031040 0.374051 0.374051 3 C 0.004652 -0.099909 0.349852 0.349852 -0.043295 -0.043295 4 C -0.016007 0.618601 -0.024915 -0.024915 -0.002054 -0.002054 5 N 0.298518 -0.092782 0.001973 0.001973 0.000252 0.000252 6 H -0.021252 0.007785 -0.000219 -0.000219 -0.000004 -0.000004 7 H 0.397416 0.003582 0.000943 0.000943 -0.000004 -0.000004 8 O 0.003582 8.047491 0.000982 0.000982 0.004392 0.004392 9 H 0.000943 0.000982 0.578645 -0.036075 0.005403 -0.004436 10 H 0.000943 0.000982 -0.036075 0.578645 -0.004436 0.005403 11 H -0.000004 0.004392 0.005403 -0.004436 0.585266 -0.033106 12 H -0.000004 0.004392 -0.004436 0.005403 -0.033106 0.585266 13 C -0.000000 -0.000000 0.000069 0.000069 -0.004931 -0.004931 14 H 0.000000 0.000000 0.000002 0.000002 -0.000024 -0.000024 15 H 0.000000 -0.000001 -0.000003 0.000001 -0.000267 0.004926 16 H 0.000000 -0.000001 0.000001 -0.000003 0.004926 -0.000267 17 C 0.000001 -0.000006 0.003473 -0.000394 0.005857 -0.006424 18 H -0.000000 0.000000 -0.000143 -0.000022 -0.000164 -0.000059 19 H -0.000002 0.000001 0.002874 0.000311 -0.000071 -0.000039 20 H 0.000000 -0.000001 0.000345 0.000056 -0.000036 0.004476 21 C 0.000001 -0.000006 -0.000394 0.003473 -0.006424 0.005857 22 H -0.000000 0.000000 -0.000022 -0.000143 -0.000059 -0.000164 23 H 0.000000 -0.000001 0.000056 0.000345 0.004476 -0.000036 24 H -0.000002 0.000001 0.000311 0.002874 -0.000039 -0.000071 13 14 15 16 17 18 1 C 0.388702 -0.028312 -0.028747 -0.028747 0.381011 -0.028602 2 C -0.056450 0.005204 -0.005173 -0.005173 -0.054835 0.005019 3 C 0.004263 -0.000153 0.000017 0.000017 -0.006277 0.000147 4 C -0.000081 0.000001 -0.000004 -0.000004 0.000014 0.000002 5 N 0.000001 -0.000000 -0.000000 -0.000000 -0.000005 -0.000000 6 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 0.000000 0.000000 0.000000 0.000001 -0.000000 8 O -0.000000 0.000000 -0.000001 -0.000001 -0.000006 0.000000 9 H 0.000069 0.000002 -0.000003 0.000001 0.003473 -0.000143 10 H 0.000069 0.000002 0.000001 -0.000003 -0.000394 -0.000022 11 H -0.004931 -0.000024 -0.000267 0.004926 0.005857 -0.000164 12 H -0.004931 -0.000024 0.004926 -0.000267 -0.006424 -0.000059 13 C 5.150596 0.363645 0.366621 0.366621 -0.061800 -0.005816 14 H 0.363645 0.586983 -0.030560 -0.030560 -0.005033 0.004517 15 H 0.366621 -0.030560 0.578505 -0.030180 -0.004945 -0.000144 16 H 0.366621 -0.030560 -0.030180 0.578505 0.005865 -0.000024 17 C -0.061800 -0.005033 -0.004945 0.005865 5.159377 0.366944 18 H -0.005816 0.004517 -0.000144 -0.000024 0.366944 0.581860 19 H 0.005693 -0.000051 -0.000051 -0.000197 0.365107 -0.031268 20 H -0.004468 -0.000136 0.003913 -0.000066 0.366581 -0.030331 21 C -0.061800 -0.005033 0.005865 -0.004945 -0.064737 -0.004334 22 H -0.005816 0.004517 -0.000024 -0.000144 -0.004334 0.003832 23 H -0.004468 -0.000136 -0.000066 0.003913 0.005811 -0.000073 24 H 0.005693 -0.000051 -0.000197 -0.000051 -0.005003 -0.000180 19 20 21 22 23 24 1 C -0.028856 -0.029498 0.381011 -0.028602 -0.029498 -0.028856 2 C -0.005432 -0.004291 -0.054835 0.005019 -0.004291 -0.005432 3 C 0.001156 -0.000275 -0.006277 0.000147 -0.000275 0.001156 4 C 0.000006 -0.000041 0.000014 0.000002 -0.000041 0.000006 5 N 0.000004 0.000000 -0.000005 -0.000000 0.000000 0.000004 6 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 7 H -0.000002 0.000000 0.000001 -0.000000 0.000000 -0.000002 8 O 0.000001 -0.000001 -0.000006 0.000000 -0.000001 0.000001 9 H 0.002874 0.000345 -0.000394 -0.000022 0.000056 0.000311 10 H 0.000311 0.000056 0.003473 -0.000143 0.000345 0.002874 11 H -0.000071 -0.000036 -0.006424 -0.000059 0.004476 -0.000039 12 H -0.000039 0.004476 0.005857 -0.000164 -0.000036 -0.000071 13 C 0.005693 -0.004468 -0.061800 -0.005816 -0.004468 0.005693 14 H -0.000051 -0.000136 -0.005033 0.004517 -0.000136 -0.000051 15 H -0.000051 0.003913 0.005865 -0.000024 -0.000066 -0.000197 16 H -0.000197 -0.000066 -0.004945 -0.000144 0.003913 -0.000051 17 C 0.365107 0.366581 -0.064737 -0.004334 0.005811 -0.005003 18 H -0.031268 -0.030331 -0.004334 0.003832 -0.000073 -0.000180 19 H 0.589010 -0.031660 -0.005003 -0.000180 -0.000033 0.004013 20 H -0.031660 0.579950 0.005811 -0.000073 -0.000193 -0.000033 21 C -0.005003 0.005811 5.159377 0.366944 0.366581 0.365107 22 H -0.000180 -0.000073 0.366944 0.581860 -0.030331 -0.031268 23 H -0.000033 -0.000193 0.366581 -0.030331 0.579950 -0.031660 24 H 0.004013 -0.000033 0.365107 -0.031268 -0.031660 0.589010 Mulliken charges: 1 1 C 0.097351 2 C -0.239744 3 C -0.384793 4 C 0.600639 5 N -0.753900 6 H 0.339345 7 H 0.331357 8 O -0.504260 9 H 0.156778 10 H 0.156778 11 H 0.145577 12 H 0.145577 13 C -0.441411 14 H 0.135204 15 H 0.140516 16 H 0.140516 17 C -0.446246 18 H 0.138841 19 H 0.134669 20 H 0.139971 21 C -0.446246 22 H 0.138841 23 H 0.139971 24 H 0.134669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097351 2 C 0.051411 3 C -0.071238 4 C 0.600639 5 N -0.083198 8 O -0.504260 13 C -0.025174 17 C -0.032765 21 C -0.032765 APT charges: 1 1 C 0.142221 2 C 0.091063 3 C -0.027443 4 C 1.060240 5 N -0.727664 6 H 0.206380 7 H 0.211719 8 O -0.743876 9 H -0.020418 10 H -0.020418 11 H -0.028039 12 H -0.028039 13 C 0.055712 14 H -0.038066 15 H -0.025635 16 H -0.025635 17 C 0.045894 18 H -0.030210 19 H -0.029801 20 H -0.026933 21 C 0.045894 22 H -0.030210 23 H -0.026933 24 H -0.029801 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.142221 2 C 0.034986 3 C -0.068280 4 C 1.060240 5 N -0.309565 8 O -0.743876 13 C -0.033624 17 C -0.041051 21 C -0.041051 Electronic spatial extent (au): = 1747.8661 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8304 Y= 3.3895 Z= 0.0000 Tot= 3.4897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3855 YY= -52.2316 ZZ= -57.7631 XY= -10.1963 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2588 YY= 3.8951 ZZ= -1.6363 XY= -10.1963 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.4599 YYY= 22.9605 ZZZ= -0.0000 XYY= -21.5821 XXY= 33.4251 XXZ= 0.0000 XZZ= -5.9808 YZZ= -2.0288 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1426.8178 YYYY= -440.6975 ZZZZ= -251.7951 XXXY= 80.7799 XXXZ= 0.0000 YYYX= 158.7313 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -301.2301 XXZZ= -312.6575 YYZZ= -123.9689 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 69.9985 N-N= 4.724095708868D+02 E-N=-1.887409578378D+03 KE= 4.018576003288D+02 Symmetry A' KE= 3.477293196393D+02 Symmetry A" KE= 5.412828068949D+01 Exact polarizability: 92.837 -6.318 85.598 0.000 0.000 68.176 Approx polarizability: 114.371 2.553 128.766 0.000 0.000 97.735 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -163.4042 -25.3002 -2.9727 -0.0008 -0.0008 -0.0007 Low frequencies --- 4.1098 4.8236 61.0857 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1077887 5.1330047 599.2927875 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 -- -163.4040 -25.2948 61.0822 Red. masses -- 1.2682 4.1719 2.6206 Frc consts -- 0.0200 0.0016 0.0058 IR Inten -- 226.4525 8.7516 0.0222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.00 0.00 0.11 3 6 0.00 -0.00 0.01 0.00 -0.00 0.03 -0.00 0.00 0.28 4 6 -0.00 -0.00 0.02 0.00 -0.00 0.04 -0.00 0.00 -0.00 5 7 0.00 0.00 -0.14 0.00 0.00 -0.27 -0.00 -0.00 -0.13 6 1 0.00 0.00 0.54 0.00 0.00 -0.26 -0.00 -0.00 -0.33 7 1 0.00 -0.00 0.83 0.00 -0.00 -0.57 -0.00 0.00 -0.12 8 8 -0.00 0.00 0.01 -0.00 0.00 0.33 0.00 -0.00 -0.09 9 1 0.02 -0.01 0.01 -0.01 -0.09 0.09 -0.14 -0.20 0.46 10 1 -0.02 0.01 0.01 0.01 0.09 0.09 0.14 0.20 0.46 11 1 -0.00 0.01 -0.00 0.04 0.09 -0.16 -0.06 0.08 0.07 12 1 0.00 -0.01 -0.00 -0.04 -0.09 -0.16 0.06 -0.08 0.07 13 6 0.00 0.00 -0.00 0.00 0.00 -0.12 -0.00 -0.00 -0.03 14 1 0.00 0.00 -0.00 0.00 0.00 -0.08 -0.00 -0.00 -0.14 15 1 0.00 0.00 -0.00 -0.03 -0.07 -0.17 0.09 0.01 0.01 16 1 -0.00 -0.00 -0.00 0.03 0.07 -0.17 -0.09 -0.01 0.01 17 6 0.00 -0.00 -0.00 -0.05 -0.10 0.06 0.09 0.01 -0.05 18 1 0.00 -0.00 0.00 -0.05 -0.12 0.10 0.10 0.01 -0.12 19 1 0.00 0.00 -0.00 -0.04 -0.10 0.13 0.10 0.01 -0.04 20 1 -0.00 0.00 -0.00 -0.09 -0.17 0.01 0.16 0.03 -0.01 21 6 -0.00 0.00 -0.00 0.05 0.10 0.06 -0.09 -0.01 -0.05 22 1 -0.00 0.00 0.00 0.05 0.12 0.10 -0.10 -0.01 -0.12 23 1 0.00 -0.00 -0.00 0.09 0.17 0.01 -0.16 -0.03 -0.01 24 1 -0.00 -0.00 -0.00 0.04 0.10 0.13 -0.10 -0.01 -0.04 4 5 6 A" A' A" Frequencies -- 93.2500 131.3732 229.9139 Red. masses -- 1.9126 3.5549 1.0540 Frc consts -- 0.0098 0.0361 0.0328 IR Inten -- 0.3212 6.6731 0.0244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 2 6 0.00 0.00 0.17 -0.01 -0.18 0.00 -0.00 0.00 -0.03 3 6 -0.00 0.00 -0.10 -0.01 -0.18 0.00 0.00 0.00 0.02 4 6 -0.00 0.00 -0.04 -0.02 -0.01 -0.00 0.00 0.00 0.00 5 7 -0.00 -0.00 -0.05 0.17 0.10 -0.00 -0.00 -0.00 0.01 6 1 -0.00 -0.00 -0.03 0.16 0.27 -0.00 -0.00 -0.00 0.01 7 1 -0.00 0.00 -0.05 0.32 0.03 -0.00 -0.00 0.00 0.01 8 8 0.00 -0.00 -0.01 -0.18 0.07 -0.00 0.00 -0.00 0.00 9 1 0.04 0.21 -0.26 0.03 -0.19 -0.00 -0.02 -0.05 0.06 10 1 -0.04 -0.21 -0.26 0.03 -0.19 0.00 0.02 0.05 0.06 11 1 -0.06 -0.19 0.32 0.03 -0.19 -0.01 0.01 0.03 -0.06 12 1 0.06 0.19 0.32 0.03 -0.19 0.01 -0.01 -0.03 -0.06 13 6 -0.00 -0.00 -0.07 0.21 0.06 -0.00 0.00 -0.00 0.03 14 1 -0.00 -0.00 -0.08 0.21 0.23 0.00 0.00 0.00 0.42 15 1 0.00 -0.07 -0.12 0.30 0.00 0.00 -0.32 -0.09 -0.15 16 1 -0.00 0.07 -0.12 0.30 0.00 -0.00 0.32 0.09 -0.15 17 6 0.10 -0.06 0.04 -0.10 0.05 0.00 -0.01 0.02 -0.02 18 1 0.11 0.05 -0.12 -0.09 0.17 0.01 -0.00 0.29 -0.16 19 1 -0.00 -0.10 0.18 -0.21 0.02 -0.01 -0.27 -0.05 0.11 20 1 0.28 -0.19 0.04 -0.05 0.01 0.00 0.22 -0.15 -0.01 21 6 -0.10 0.06 0.04 -0.10 0.05 -0.00 0.01 -0.02 -0.02 22 1 -0.11 -0.05 -0.12 -0.09 0.17 -0.01 0.00 -0.29 -0.16 23 1 -0.28 0.19 0.04 -0.05 0.01 -0.00 -0.22 0.15 -0.01 24 1 0.00 0.10 0.18 -0.21 0.02 0.01 0.27 0.05 0.11 7 8 9 A' A' A" Frequencies -- 236.8432 269.7983 274.8605 Red. masses -- 4.0372 1.0988 1.0643 Frc consts -- 0.1334 0.0471 0.0474 IR Inten -- 2.4943 0.9408 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 2 6 -0.05 -0.03 0.00 0.01 -0.01 0.00 -0.00 0.00 0.05 3 6 0.11 0.04 0.00 -0.01 -0.03 0.00 -0.00 0.00 0.01 4 6 0.16 0.02 0.00 -0.01 -0.02 0.00 -0.00 0.00 0.01 5 7 0.09 -0.03 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 6 1 0.10 -0.08 -0.00 0.02 0.03 -0.00 -0.00 0.00 -0.03 7 1 0.05 -0.01 -0.00 0.05 -0.02 -0.00 -0.00 0.00 0.00 8 8 0.27 -0.03 -0.00 -0.04 -0.01 -0.00 0.00 0.00 -0.00 9 1 0.15 0.02 0.00 -0.01 -0.03 0.00 0.01 0.03 -0.01 10 1 0.15 0.02 -0.00 -0.01 -0.03 -0.00 -0.01 -0.03 -0.01 11 1 -0.10 0.00 -0.00 0.03 -0.02 -0.00 -0.04 -0.05 0.11 12 1 -0.10 0.00 0.00 0.03 -0.02 0.00 0.04 0.05 0.11 13 6 -0.02 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.04 14 1 -0.02 0.08 0.00 -0.02 -0.03 0.00 -0.00 -0.00 0.38 15 1 0.01 -0.00 -0.00 -0.03 0.01 -0.00 -0.34 -0.16 -0.28 16 1 0.01 -0.00 0.00 -0.03 0.01 0.00 0.34 0.16 -0.28 17 6 -0.23 0.02 0.03 0.02 0.03 -0.01 0.00 0.01 -0.01 18 1 -0.24 -0.05 0.22 0.00 -0.31 0.19 -0.01 -0.20 0.12 19 1 -0.16 0.04 -0.08 0.35 0.12 -0.23 0.20 0.07 -0.14 20 1 -0.42 0.10 -0.01 -0.29 0.29 0.00 -0.19 0.18 -0.00 21 6 -0.23 0.02 -0.03 0.02 0.03 0.01 -0.00 -0.01 -0.01 22 1 -0.24 -0.05 -0.22 0.00 -0.31 -0.19 0.01 0.20 0.12 23 1 -0.42 0.10 0.01 -0.29 0.29 -0.00 0.19 -0.18 -0.00 24 1 -0.16 0.04 0.08 0.35 0.12 0.23 -0.20 -0.07 -0.14 10 11 12 A' A" A' Frequencies -- 306.3094 332.5802 381.1515 Red. masses -- 2.5374 2.0430 2.4193 Frc consts -- 0.1403 0.1331 0.2071 IR Inten -- 1.1620 0.0176 1.2629 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.00 0.00 0.00 0.02 0.04 0.12 -0.00 2 6 -0.01 0.02 0.00 0.00 0.00 -0.13 0.06 0.09 0.00 3 6 -0.01 0.08 -0.00 -0.00 -0.00 -0.04 -0.02 0.01 0.00 4 6 -0.04 0.08 -0.00 -0.00 -0.00 -0.02 -0.01 -0.07 0.00 5 7 -0.17 0.02 -0.00 0.00 -0.00 0.00 0.10 -0.01 -0.00 6 1 -0.16 -0.15 0.00 0.00 0.00 0.05 0.10 0.15 -0.00 7 1 -0.31 0.08 -0.00 0.00 -0.00 -0.02 0.24 -0.08 -0.00 8 8 0.01 0.06 0.00 -0.00 -0.00 0.00 -0.06 -0.05 -0.00 9 1 0.00 0.07 -0.00 0.02 -0.07 0.00 -0.08 0.03 0.00 10 1 0.00 0.07 0.00 -0.02 0.07 0.00 -0.08 0.03 -0.00 11 1 -0.03 0.03 0.00 0.13 0.12 -0.26 0.09 0.07 0.00 12 1 -0.03 0.03 -0.00 -0.13 -0.12 -0.26 0.09 0.07 -0.00 13 6 0.23 0.02 0.00 -0.00 -0.00 0.14 -0.05 0.11 0.00 14 1 0.24 0.26 0.00 -0.00 -0.00 0.34 -0.05 0.03 0.00 15 1 0.36 -0.05 0.00 -0.15 0.08 0.13 -0.09 0.13 -0.00 16 1 0.36 -0.05 -0.00 0.15 -0.08 0.13 -0.09 0.13 0.00 17 6 -0.02 -0.11 0.05 0.15 -0.08 0.00 -0.02 -0.07 0.15 18 1 -0.02 -0.25 0.19 0.14 -0.27 -0.09 -0.02 -0.13 0.28 19 1 0.11 -0.07 0.06 0.33 -0.03 0.06 0.01 -0.07 0.37 20 1 -0.18 -0.09 -0.01 0.15 -0.05 0.02 -0.15 -0.28 -0.01 21 6 -0.02 -0.11 -0.05 -0.15 0.08 0.00 -0.02 -0.07 -0.15 22 1 -0.02 -0.25 -0.19 -0.14 0.27 -0.09 -0.02 -0.13 -0.28 23 1 -0.18 -0.09 0.01 -0.15 0.05 0.02 -0.15 -0.28 0.01 24 1 0.11 -0.07 -0.06 -0.33 0.03 0.06 0.01 -0.07 -0.37 13 14 15 A" A' A' Frequencies -- 412.7426 467.5681 496.3122 Red. masses -- 2.0816 2.3399 2.8243 Frc consts -- 0.2089 0.3014 0.4099 IR Inten -- 0.0948 3.8230 1.1530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.15 0.17 -0.02 0.00 0.05 -0.11 -0.00 2 6 -0.00 0.00 -0.07 0.16 -0.02 -0.00 0.03 0.20 0.00 3 6 -0.00 0.00 -0.04 0.06 -0.03 -0.00 -0.05 0.18 -0.00 4 6 -0.00 -0.00 -0.03 0.01 0.03 -0.00 -0.06 -0.08 -0.00 5 7 -0.00 0.00 0.01 -0.09 -0.02 0.00 0.10 -0.00 0.00 6 1 -0.00 0.00 0.10 -0.08 -0.22 0.00 0.08 0.27 0.00 7 1 0.00 -0.00 -0.03 -0.26 0.06 0.00 0.33 -0.12 -0.00 8 8 0.00 -0.00 0.01 -0.07 0.07 0.00 -0.06 -0.09 0.00 9 1 -0.02 -0.05 0.00 0.05 -0.02 -0.01 -0.19 0.23 0.01 10 1 0.02 0.05 0.00 0.05 -0.02 0.01 -0.19 0.23 -0.01 11 1 0.20 0.15 -0.25 0.18 -0.03 -0.00 -0.06 0.23 0.01 12 1 -0.20 -0.15 -0.25 0.18 -0.03 0.00 -0.06 0.23 -0.01 13 6 0.00 0.00 -0.12 -0.03 -0.13 0.00 0.10 -0.15 0.00 14 1 0.00 0.00 -0.26 -0.04 -0.40 -0.00 0.10 -0.06 -0.00 15 1 0.09 -0.24 -0.23 -0.18 -0.05 -0.01 0.15 -0.18 0.00 16 1 -0.09 0.24 -0.23 -0.18 -0.05 0.01 0.15 -0.18 -0.00 17 6 0.07 0.12 0.08 -0.05 0.06 0.06 -0.04 0.00 -0.05 18 1 0.07 0.15 -0.01 -0.05 0.24 0.29 -0.04 0.13 0.04 19 1 0.06 0.12 -0.04 -0.23 0.01 -0.03 -0.16 -0.03 -0.22 20 1 0.16 0.24 0.18 -0.17 0.03 0.00 -0.08 0.09 -0.01 21 6 -0.07 -0.12 0.08 -0.05 0.06 -0.06 -0.04 0.00 0.05 22 1 -0.07 -0.15 -0.01 -0.05 0.24 -0.29 -0.04 0.13 -0.04 23 1 -0.16 -0.24 0.18 -0.17 0.03 -0.00 -0.08 0.09 0.01 24 1 -0.06 -0.12 -0.04 -0.23 0.01 0.03 -0.16 -0.03 0.22 16 17 18 A" A' A" Frequencies -- 503.9355 606.2753 641.2520 Red. masses -- 1.3711 3.9532 1.4254 Frc consts -- 0.2051 0.8561 0.3453 IR Inten -- 4.4271 12.5487 7.2123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.09 0.01 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.03 -0.01 -0.08 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.01 -0.19 -0.09 0.00 0.00 0.00 0.06 4 6 0.00 0.00 -0.17 -0.17 0.06 0.00 0.00 -0.00 0.15 5 7 -0.00 0.00 0.03 -0.08 0.22 -0.00 -0.00 -0.00 -0.05 6 1 0.00 -0.00 0.74 -0.10 0.67 0.00 -0.00 -0.00 0.61 7 1 -0.00 0.00 -0.36 0.27 0.05 -0.00 0.00 -0.00 -0.56 8 8 0.00 0.00 0.03 0.23 -0.13 -0.00 -0.00 0.00 -0.08 9 1 -0.24 -0.19 0.19 -0.14 -0.09 -0.01 0.20 0.22 -0.16 10 1 0.24 0.19 0.19 -0.14 -0.09 0.01 -0.20 -0.22 -0.16 11 1 -0.03 -0.08 0.10 0.07 -0.13 -0.00 0.01 0.12 -0.08 12 1 0.03 0.08 0.10 0.07 -0.13 0.00 -0.01 -0.12 -0.08 13 6 -0.00 0.00 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 14 1 -0.00 0.00 0.01 0.02 -0.21 0.00 0.00 -0.00 0.01 15 1 -0.00 0.01 0.01 -0.05 -0.04 -0.00 -0.00 0.00 0.00 16 1 0.00 -0.01 0.01 -0.05 -0.04 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.01 -0.00 0.03 0.03 0.06 -0.00 -0.00 -0.00 18 1 -0.00 -0.02 0.01 0.03 0.08 0.17 -0.00 0.01 -0.00 19 1 0.00 -0.01 -0.00 -0.03 0.02 0.04 -0.01 -0.00 -0.00 20 1 -0.02 -0.01 -0.01 -0.04 0.02 0.03 -0.00 -0.00 -0.01 21 6 0.00 0.01 -0.00 0.03 0.03 -0.06 0.00 0.00 -0.00 22 1 0.00 0.02 0.01 0.03 0.08 -0.17 0.00 -0.01 -0.00 23 1 0.02 0.01 -0.01 -0.04 0.02 -0.03 0.00 0.00 -0.01 24 1 -0.00 0.01 -0.00 -0.03 0.02 -0.04 0.01 0.00 -0.00 19 20 21 A' A" A' Frequencies -- 754.9620 788.6878 859.1645 Red. masses -- 3.4394 1.4671 2.8537 Frc consts -- 1.1550 0.5377 1.2411 IR Inten -- 0.1495 5.9092 0.6530 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.02 -0.00 2 6 0.23 0.03 0.00 0.00 0.00 -0.11 0.02 -0.07 -0.00 3 6 0.03 -0.04 0.00 -0.00 -0.00 -0.07 0.30 0.11 -0.00 4 6 -0.05 0.00 -0.00 0.00 0.00 0.13 -0.12 -0.04 0.00 5 7 -0.06 0.07 0.00 0.00 0.00 -0.02 -0.11 0.05 0.00 6 1 -0.06 0.18 -0.00 0.00 -0.00 0.03 -0.14 0.51 -0.00 7 1 0.02 0.04 0.00 -0.00 0.00 -0.11 0.26 -0.13 -0.00 8 8 0.02 -0.03 0.00 0.00 -0.00 -0.04 -0.07 -0.10 -0.00 9 1 -0.01 -0.01 -0.01 0.11 -0.37 0.16 0.45 0.01 0.02 10 1 -0.01 -0.01 0.01 -0.11 0.37 0.16 0.45 0.01 -0.02 11 1 0.31 -0.02 0.00 -0.15 -0.44 0.24 -0.07 -0.00 -0.01 12 1 0.31 -0.02 -0.00 0.15 0.44 0.24 -0.07 -0.00 0.01 13 6 -0.06 0.18 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 14 1 -0.06 0.14 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 15 1 -0.09 0.21 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 16 1 -0.09 0.21 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 17 6 -0.07 -0.11 -0.20 0.01 0.02 0.04 -0.01 0.02 0.04 18 1 -0.07 -0.06 -0.11 0.01 -0.01 -0.02 -0.01 -0.03 -0.08 19 1 -0.14 -0.13 -0.24 0.05 0.04 0.06 0.07 0.04 0.07 20 1 -0.14 -0.13 -0.24 0.06 0.02 0.05 0.08 0.04 0.08 21 6 -0.07 -0.11 0.20 -0.01 -0.02 0.04 -0.01 0.02 -0.04 22 1 -0.07 -0.06 0.11 -0.01 0.01 -0.02 -0.01 -0.03 0.08 23 1 -0.14 -0.13 0.24 -0.06 -0.02 0.05 0.08 0.04 -0.08 24 1 -0.14 -0.13 0.24 -0.05 -0.04 0.06 0.07 0.04 -0.07 22 23 24 A' A" A' Frequencies -- 924.2532 939.3720 949.1704 Red. masses -- 2.1901 1.9034 1.6848 Frc consts -- 1.1023 0.9896 0.8943 IR Inten -- 4.3171 0.0048 0.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.10 -0.00 0.00 -0.00 0.16 -0.06 -0.11 -0.00 2 6 -0.16 -0.08 -0.00 -0.00 -0.00 0.03 0.09 0.04 0.00 3 6 0.01 0.07 0.00 0.00 0.00 -0.04 -0.01 -0.05 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.04 0.00 -0.00 0.00 5 7 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.00 6 1 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 7 1 0.07 -0.06 0.00 -0.00 0.00 -0.02 -0.06 0.05 0.00 8 8 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 9 1 0.04 0.04 0.01 -0.02 -0.11 0.05 -0.05 -0.02 -0.01 10 1 0.04 0.04 -0.01 0.02 0.11 0.05 -0.05 -0.02 0.01 11 1 -0.25 -0.02 -0.00 0.16 -0.04 0.00 0.11 0.02 0.01 12 1 -0.25 -0.02 0.00 -0.16 0.04 0.00 0.11 0.02 -0.01 13 6 -0.01 0.16 -0.00 -0.00 0.00 0.08 -0.11 0.04 -0.00 14 1 -0.02 -0.06 0.00 -0.00 0.00 -0.13 -0.10 0.61 0.00 15 1 -0.15 0.24 -0.01 0.10 -0.34 -0.09 0.21 -0.10 0.03 16 1 -0.15 0.24 0.01 -0.10 0.34 -0.09 0.21 -0.10 -0.03 17 6 0.06 -0.05 0.00 -0.09 -0.10 -0.07 0.02 -0.02 0.09 18 1 0.06 0.24 0.29 -0.08 -0.11 -0.36 0.03 0.15 0.04 19 1 -0.21 -0.12 -0.27 0.00 -0.07 -0.28 -0.08 -0.04 -0.22 20 1 -0.10 0.07 -0.01 0.12 0.12 0.13 0.09 0.23 0.25 21 6 0.06 -0.05 -0.00 0.09 0.10 -0.07 0.02 -0.02 -0.09 22 1 0.06 0.24 -0.29 0.08 0.11 -0.36 0.03 0.15 -0.04 23 1 -0.10 0.07 0.01 -0.12 -0.12 0.13 0.09 0.23 -0.25 24 1 -0.21 -0.12 0.27 -0.00 0.07 -0.28 -0.08 -0.04 0.22 25 26 27 A" A" A' Frequencies -- 970.5281 986.1392 1044.1751 Red. masses -- 1.2029 1.4591 1.6470 Frc consts -- 0.6676 0.8360 1.0580 IR Inten -- 0.0322 1.3905 0.4127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.00 -0.04 0.01 0.06 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.09 -0.09 0.09 -0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.10 0.06 -0.10 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.09 -0.01 -0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 0.00 6 1 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.01 0.01 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.00 9 1 -0.01 -0.00 0.00 0.10 0.24 -0.10 0.19 -0.17 0.00 10 1 0.01 0.00 0.00 -0.10 -0.24 -0.10 0.19 -0.17 -0.00 11 1 -0.01 -0.00 0.00 -0.35 -0.04 0.07 -0.06 0.08 -0.00 12 1 0.01 0.00 0.00 0.35 0.04 0.07 -0.06 0.08 0.00 13 6 0.00 -0.00 -0.08 -0.00 0.00 0.00 -0.06 -0.07 0.00 14 1 0.00 -0.00 0.17 -0.00 0.00 -0.02 -0.05 0.37 -0.00 15 1 -0.10 0.38 0.12 0.01 -0.03 -0.01 0.22 -0.19 0.03 16 1 0.10 -0.38 0.12 -0.01 0.03 -0.01 0.22 -0.19 -0.03 17 6 0.00 -0.06 0.04 -0.06 0.02 0.04 0.06 0.02 -0.06 18 1 0.01 0.15 -0.05 -0.05 -0.16 -0.33 0.04 0.10 0.28 19 1 -0.10 -0.08 -0.36 0.19 0.09 0.09 -0.11 -0.03 0.07 20 1 0.09 0.26 0.24 0.21 0.07 0.18 -0.20 -0.16 -0.26 21 6 -0.00 0.06 0.04 0.06 -0.02 0.04 0.06 0.02 0.06 22 1 -0.01 -0.15 -0.05 0.05 0.16 -0.33 0.04 0.10 -0.28 23 1 -0.09 -0.26 0.24 -0.21 -0.07 0.18 -0.20 -0.16 0.26 24 1 0.10 0.08 -0.36 -0.19 -0.09 0.09 -0.11 -0.03 -0.07 28 29 30 A' A" A' Frequencies -- 1078.0420 1089.0178 1108.1017 Red. masses -- 2.1074 1.5382 2.1356 Frc consts -- 1.4430 1.0748 1.5450 IR Inten -- 0.9346 0.0752 0.8425 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 2 6 -0.05 0.14 0.00 0.00 -0.00 0.11 -0.03 0.16 -0.00 3 6 0.07 -0.12 -0.00 -0.00 0.00 -0.09 0.00 -0.16 0.00 4 6 0.02 -0.06 0.00 -0.00 0.00 0.08 -0.02 0.05 -0.00 5 7 0.02 0.16 -0.00 -0.00 -0.00 -0.01 -0.06 -0.12 0.00 6 1 0.04 -0.32 0.00 -0.00 0.00 -0.01 -0.07 0.35 -0.00 7 1 -0.48 0.41 -0.00 0.00 -0.00 -0.02 0.44 -0.37 0.00 8 8 -0.02 -0.11 -0.00 0.00 0.00 -0.02 0.04 0.10 0.00 9 1 0.04 -0.12 0.00 -0.21 -0.12 0.07 0.16 -0.23 -0.01 10 1 0.04 -0.12 -0.00 0.21 0.12 0.07 0.16 -0.23 0.01 11 1 -0.18 0.19 0.01 0.17 0.17 -0.07 -0.04 0.16 0.01 12 1 -0.18 0.19 -0.01 -0.17 -0.17 -0.07 -0.04 0.16 -0.01 13 6 0.07 0.03 -0.00 -0.00 -0.00 -0.08 0.06 0.02 0.00 14 1 0.06 -0.30 0.00 -0.00 0.00 0.12 0.05 -0.24 -0.00 15 1 -0.15 0.12 -0.03 -0.07 0.28 0.07 -0.11 0.09 -0.02 16 1 -0.15 0.12 0.03 0.07 -0.28 0.07 -0.11 0.09 0.02 17 6 -0.02 -0.02 0.02 -0.07 0.05 0.01 -0.03 -0.03 0.03 18 1 -0.01 -0.00 -0.08 -0.07 -0.22 -0.26 -0.02 0.02 -0.11 19 1 0.02 -0.01 -0.08 0.20 0.12 0.23 0.01 -0.02 -0.13 20 1 0.07 0.08 0.11 0.13 -0.06 0.03 0.08 0.11 0.15 21 6 -0.02 -0.02 -0.02 0.07 -0.05 0.01 -0.03 -0.03 -0.03 22 1 -0.01 -0.00 0.08 0.07 0.22 -0.26 -0.02 0.02 0.11 23 1 0.07 0.08 -0.11 -0.13 0.06 0.03 0.08 0.11 -0.15 24 1 0.02 -0.01 0.08 -0.20 -0.12 0.23 0.01 -0.02 0.13 31 32 33 A" A' A' Frequencies -- 1180.0982 1228.9323 1278.3717 Red. masses -- 1.3184 1.8778 2.0505 Frc consts -- 1.0817 1.6709 1.9744 IR Inten -- 0.3609 18.9037 25.3606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.05 0.21 0.00 0.17 -0.10 -0.00 2 6 -0.00 0.00 0.00 -0.06 -0.01 -0.00 -0.03 0.03 0.00 3 6 0.00 -0.00 0.08 -0.03 0.07 0.00 -0.08 0.04 -0.00 4 6 0.00 -0.00 -0.09 -0.04 0.02 0.00 -0.13 0.08 -0.00 5 7 0.00 0.00 0.01 0.04 -0.00 0.00 0.08 -0.03 0.00 6 1 0.00 -0.00 0.02 0.05 -0.18 0.00 0.10 -0.36 0.00 7 1 -0.00 0.00 0.02 -0.07 0.05 -0.00 -0.04 0.02 -0.00 8 8 -0.00 -0.00 0.01 -0.01 -0.03 0.00 0.01 -0.03 0.00 9 1 0.47 -0.07 -0.03 0.29 -0.07 -0.00 0.46 -0.18 -0.02 10 1 -0.47 0.07 -0.03 0.29 -0.07 0.00 0.46 -0.18 0.02 11 1 0.36 -0.23 0.02 0.34 -0.17 -0.03 0.07 -0.03 0.00 12 1 -0.36 0.23 0.02 0.34 -0.17 0.03 0.07 -0.03 -0.00 13 6 0.00 -0.00 -0.06 0.03 -0.05 -0.00 -0.05 0.01 0.00 14 1 0.00 -0.00 0.10 0.03 -0.15 0.00 -0.04 0.21 -0.00 15 1 -0.04 0.20 0.05 0.02 -0.08 -0.02 0.07 0.02 0.05 16 1 0.04 -0.20 0.05 0.02 -0.08 0.02 0.07 0.02 -0.05 17 6 -0.02 0.01 -0.03 0.01 -0.09 0.01 -0.06 0.03 -0.00 18 1 -0.02 -0.06 -0.03 0.02 0.19 -0.02 -0.05 -0.13 -0.14 19 1 0.03 0.02 0.08 -0.10 -0.10 -0.29 0.16 0.08 0.10 20 1 -0.02 -0.08 -0.08 -0.03 0.18 0.13 0.14 -0.08 0.02 21 6 0.02 -0.01 -0.03 0.01 -0.09 -0.01 -0.06 0.03 0.00 22 1 0.02 0.06 -0.03 0.02 0.19 0.02 -0.05 -0.13 0.14 23 1 0.02 0.08 -0.08 -0.03 0.18 -0.13 0.14 -0.08 -0.02 24 1 -0.03 -0.02 0.08 -0.10 -0.10 0.29 0.16 0.08 -0.10 34 35 36 A" A' A" Frequencies -- 1285.4448 1288.8113 1359.6459 Red. masses -- 1.8544 2.5521 1.2006 Frc consts -- 1.8054 2.4977 1.3077 IR Inten -- 2.4266 31.4611 0.7148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 0.25 0.17 -0.00 -0.00 -0.00 -0.11 2 6 -0.00 0.00 -0.12 -0.07 -0.05 0.00 0.00 -0.00 -0.03 3 6 -0.00 0.00 0.03 0.05 -0.02 -0.00 -0.00 0.00 0.05 4 6 -0.00 0.00 0.04 0.09 -0.05 -0.00 -0.00 0.00 0.02 5 7 0.00 0.00 -0.00 -0.05 0.02 0.00 0.00 0.00 -0.00 6 1 0.00 -0.00 -0.01 -0.05 0.20 0.00 0.00 -0.00 -0.00 7 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 8 8 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 9 1 -0.43 0.28 -0.02 -0.24 0.09 0.02 -0.29 0.24 -0.02 10 1 0.43 -0.28 -0.02 -0.24 0.09 -0.02 0.29 -0.24 -0.02 11 1 -0.14 -0.17 0.06 -0.22 0.06 -0.01 0.46 -0.34 0.01 12 1 0.14 0.17 0.06 -0.22 0.06 0.01 -0.46 0.34 0.01 13 6 -0.00 -0.00 -0.07 -0.08 -0.05 0.00 -0.00 0.00 0.03 14 1 -0.00 0.00 0.17 -0.06 0.24 -0.00 0.00 -0.00 -0.12 15 1 -0.01 0.21 0.06 0.24 -0.11 0.08 -0.03 -0.06 -0.03 16 1 0.01 -0.21 0.06 0.24 -0.11 -0.08 0.03 0.06 -0.03 17 6 0.01 0.02 -0.05 -0.08 -0.04 0.02 -0.01 -0.00 0.02 18 1 -0.00 -0.12 0.01 -0.06 -0.05 -0.31 -0.00 0.04 -0.01 19 1 -0.09 -0.02 0.02 0.12 0.02 -0.19 0.05 0.02 0.00 20 1 -0.09 -0.13 -0.16 0.13 0.03 0.13 0.04 0.05 0.07 21 6 -0.01 -0.02 -0.05 -0.08 -0.04 -0.02 0.01 0.00 0.02 22 1 0.00 0.12 0.01 -0.06 -0.05 0.31 0.00 -0.04 -0.01 23 1 0.09 0.13 -0.16 0.13 0.03 -0.13 -0.04 -0.05 0.07 24 1 0.09 0.02 0.02 0.12 0.02 0.19 -0.05 -0.02 0.00 37 38 39 A' A' A" Frequencies -- 1369.1064 1423.7880 1428.0054 Red. masses -- 2.0545 1.6282 1.2418 Frc consts -- 2.2690 1.9447 1.4920 IR Inten -- 103.8343 34.3428 6.2955 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.00 0.02 -0.04 0.00 -0.00 -0.00 0.03 2 6 -0.13 0.07 -0.00 -0.10 0.04 0.00 0.00 -0.00 -0.01 3 6 -0.05 0.05 0.00 0.13 -0.04 -0.00 -0.00 0.00 -0.00 4 6 0.19 -0.11 -0.00 -0.11 0.05 -0.00 0.00 -0.00 0.00 5 7 -0.07 0.04 0.00 0.03 -0.02 0.00 -0.00 0.00 -0.00 6 1 -0.09 0.36 0.00 0.04 -0.16 0.00 -0.00 0.00 -0.00 7 1 -0.05 0.04 0.00 0.03 -0.03 0.00 -0.00 0.00 -0.00 8 8 -0.03 0.01 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 9 1 0.11 -0.09 0.04 -0.34 0.10 0.05 -0.03 0.01 -0.00 10 1 0.11 -0.09 -0.04 -0.34 0.10 -0.05 0.03 -0.01 -0.00 11 1 0.51 -0.23 -0.04 0.33 -0.12 -0.05 -0.04 0.00 0.00 12 1 0.51 -0.23 0.04 0.33 -0.12 0.05 0.04 -0.00 0.00 13 6 0.00 0.02 0.00 -0.03 0.08 -0.00 -0.00 0.00 -0.01 14 1 -0.00 0.00 -0.00 -0.03 -0.35 0.00 0.00 -0.00 0.05 15 1 -0.02 0.03 0.00 0.17 -0.26 -0.12 0.02 0.01 0.01 16 1 -0.02 0.03 -0.00 0.17 -0.26 0.12 -0.02 -0.01 0.01 17 6 -0.02 0.01 -0.01 0.00 0.02 0.02 -0.03 -0.04 -0.09 18 1 -0.02 -0.02 0.07 -0.00 -0.12 -0.05 -0.03 0.16 0.37 19 1 0.09 0.04 0.11 -0.05 0.00 -0.07 0.16 0.02 0.36 20 1 0.10 -0.01 0.03 0.01 -0.09 -0.04 0.22 0.27 0.20 21 6 -0.02 0.01 0.01 0.00 0.02 -0.02 0.03 0.04 -0.09 22 1 -0.02 -0.02 -0.07 -0.00 -0.12 0.05 0.03 -0.16 0.37 23 1 0.10 -0.01 -0.03 0.01 -0.09 0.04 -0.22 -0.27 0.20 24 1 0.09 0.04 -0.11 -0.05 0.00 0.07 -0.16 -0.02 0.36 40 41 42 A' A' A' Frequencies -- 1430.0128 1459.0066 1498.7439 Red. masses -- 1.3707 1.2346 1.0869 Frc consts -- 1.6515 1.5485 1.4385 IR Inten -- 24.0094 5.9348 1.7672 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 2 6 -0.05 0.01 -0.00 -0.03 0.02 -0.00 -0.01 0.04 0.00 3 6 0.08 -0.03 0.00 0.02 0.00 -0.00 -0.01 -0.07 -0.00 4 6 -0.07 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 0.02 -0.11 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 7 1 0.03 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 9 1 -0.23 0.08 0.02 -0.04 -0.01 0.02 0.15 0.46 -0.39 10 1 -0.23 0.08 -0.02 -0.04 -0.01 -0.02 0.15 0.46 0.39 11 1 0.16 -0.03 -0.05 0.09 -0.11 0.03 -0.04 -0.23 0.18 12 1 0.16 -0.03 0.05 0.09 -0.11 -0.03 -0.04 -0.23 -0.18 13 6 0.03 -0.09 0.00 0.03 -0.07 0.00 -0.01 -0.00 -0.00 14 1 0.02 0.37 -0.00 0.03 0.32 -0.00 -0.01 -0.06 0.00 15 1 -0.18 0.31 0.15 -0.18 0.26 0.11 0.06 0.04 0.05 16 1 -0.18 0.31 -0.15 -0.18 0.26 -0.11 0.06 0.04 -0.05 17 6 -0.02 -0.03 -0.05 0.03 0.04 0.06 0.00 -0.00 -0.00 18 1 -0.02 0.11 0.20 0.03 -0.16 -0.28 0.00 0.03 -0.06 19 1 0.12 0.01 0.20 -0.16 -0.02 -0.26 0.00 -0.00 0.06 20 1 0.14 0.17 0.13 -0.18 -0.21 -0.16 -0.07 0.05 -0.00 21 6 -0.02 -0.03 0.05 0.03 0.04 -0.06 0.00 -0.00 0.00 22 1 -0.02 0.11 -0.20 0.03 -0.16 0.28 0.00 0.03 0.06 23 1 0.14 0.17 -0.13 -0.18 -0.21 0.16 -0.07 0.05 0.00 24 1 0.12 0.01 -0.20 -0.16 -0.02 0.26 0.00 -0.00 -0.06 43 44 45 A' A" A" Frequencies -- 1512.0963 1512.9491 1518.2032 Red. masses -- 1.0841 1.0491 1.0447 Frc consts -- 1.4604 1.4149 1.4187 IR Inten -- 4.9758 0.0419 0.4350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.03 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.10 0.22 -0.21 -0.01 0.01 0.00 -0.02 0.01 -0.00 10 1 0.10 0.22 0.21 0.01 -0.01 0.00 0.02 -0.01 -0.00 11 1 0.16 0.37 -0.34 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 12 1 0.16 0.37 0.34 -0.01 0.01 -0.00 0.00 0.00 -0.00 13 6 0.02 0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.03 14 1 0.02 0.17 -0.00 0.00 0.00 0.38 -0.00 -0.00 0.33 15 1 -0.18 -0.11 -0.14 0.24 -0.07 0.03 0.21 -0.07 0.03 16 1 -0.18 -0.11 0.14 -0.24 0.07 0.03 -0.21 0.07 0.03 17 6 -0.00 0.01 0.01 0.01 -0.03 0.01 -0.03 0.00 0.01 18 1 -0.01 -0.07 0.06 0.03 0.29 -0.28 -0.02 0.18 0.17 19 1 -0.02 0.01 -0.11 0.14 0.01 0.19 0.31 0.10 -0.29 20 1 0.10 -0.09 -0.01 -0.35 0.15 -0.05 0.20 -0.32 -0.07 21 6 -0.00 0.01 -0.01 -0.01 0.03 0.01 0.03 -0.00 0.01 22 1 -0.01 -0.07 -0.06 -0.03 -0.29 -0.28 0.02 -0.18 0.17 23 1 0.10 -0.09 0.01 0.35 -0.15 -0.05 -0.20 0.32 -0.07 24 1 -0.02 0.01 0.11 -0.14 -0.01 0.19 -0.31 -0.10 -0.29 46 47 48 A' A" A' Frequencies -- 1519.4767 1538.5027 1539.3225 Red. masses -- 1.0522 1.0585 1.0563 Frc consts -- 1.4314 1.4762 1.4747 IR Inten -- 0.7323 3.6088 5.0337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.04 -0.01 0.04 -0.00 2 6 -0.01 -0.03 0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 3 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 7 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.03 0.00 -0.02 0.01 0.00 -0.00 0.03 0.01 -0.01 10 1 0.03 0.00 0.02 -0.01 -0.00 -0.00 0.03 0.01 0.01 11 1 0.09 0.21 -0.19 0.05 -0.02 -0.00 -0.08 -0.12 0.12 12 1 0.09 0.21 0.19 -0.05 0.02 -0.00 -0.08 -0.12 -0.12 13 6 -0.04 -0.01 0.00 -0.00 0.00 -0.03 0.00 -0.01 -0.00 14 1 -0.03 -0.26 -0.00 -0.00 -0.00 0.50 0.00 -0.03 0.00 15 1 0.29 0.24 0.28 0.33 -0.13 0.03 0.03 0.04 0.04 16 1 0.29 0.24 -0.28 -0.33 0.13 0.03 0.03 0.04 -0.04 17 6 0.02 0.01 -0.01 0.01 0.02 -0.00 -0.01 0.03 -0.02 18 1 0.01 -0.18 -0.07 -0.00 -0.32 0.07 -0.03 -0.34 0.31 19 1 -0.23 -0.07 0.13 -0.31 -0.08 0.02 -0.21 -0.04 -0.19 20 1 -0.08 0.17 0.05 0.12 0.10 0.09 0.38 -0.10 0.09 21 6 0.02 0.01 0.01 -0.01 -0.02 -0.00 -0.01 0.03 0.02 22 1 0.01 -0.18 0.07 0.00 0.32 0.07 -0.03 -0.34 -0.31 23 1 -0.08 0.17 -0.05 -0.12 -0.10 0.09 0.38 -0.10 -0.09 24 1 -0.23 -0.07 -0.13 0.31 0.08 0.02 -0.21 -0.04 0.19 49 50 51 A' A' A' Frequencies -- 1548.2618 1641.1201 1804.6325 Red. masses -- 1.0582 1.2474 9.0873 Frc consts -- 1.4945 1.9794 17.4367 IR Inten -- 12.4292 118.1682 254.7682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 2 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 3 6 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.04 0.00 4 6 -0.00 0.00 0.00 0.06 0.01 -0.00 0.29 0.63 0.00 5 7 0.00 0.00 0.00 -0.07 0.09 0.00 -0.00 -0.11 -0.00 6 1 0.00 -0.01 -0.00 -0.03 -0.65 -0.00 -0.02 0.48 0.00 7 1 0.01 -0.00 -0.00 0.69 -0.28 -0.00 -0.07 -0.07 0.00 8 8 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.19 -0.37 -0.00 9 1 -0.00 0.03 -0.02 -0.00 0.01 -0.00 -0.19 -0.04 0.06 10 1 -0.00 0.03 0.02 -0.00 0.01 0.00 -0.19 -0.04 -0.06 11 1 0.02 0.06 -0.05 0.01 -0.01 0.00 0.05 0.00 0.01 12 1 0.02 0.06 0.05 0.01 -0.01 -0.00 0.05 0.00 -0.01 13 6 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 1 -0.02 -0.23 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 15 1 0.21 0.19 0.21 -0.00 0.00 -0.00 0.00 0.00 0.00 16 1 0.21 0.19 -0.21 -0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.02 -0.00 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 18 1 -0.01 0.24 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.31 0.10 -0.24 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.10 -0.29 -0.10 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.01 0.24 -0.12 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.10 -0.29 0.10 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 0.31 0.10 0.24 -0.00 -0.00 0.00 -0.00 0.00 -0.00 52 53 54 A' A" A' Frequencies -- 3034.2415 3035.1886 3036.3053 Red. masses -- 1.0397 1.0352 1.0498 Frc consts -- 5.6395 5.6186 5.7025 IR Inten -- 13.2358 31.3159 21.2865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.02 -0.05 0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.08 0.16 0.26 -0.01 -0.03 -0.04 0.13 0.27 0.42 10 1 0.08 0.16 -0.26 0.01 0.03 -0.04 0.13 0.27 -0.42 11 1 -0.02 -0.03 -0.05 0.00 0.00 0.00 -0.06 -0.10 -0.16 12 1 -0.02 -0.03 0.05 -0.00 -0.00 0.00 -0.06 -0.10 0.16 13 6 -0.01 0.03 0.00 0.00 -0.00 0.00 0.01 -0.03 0.00 14 1 0.40 0.00 -0.00 -0.00 -0.00 0.00 -0.36 -0.00 -0.00 15 1 -0.13 -0.18 0.31 0.00 0.01 -0.01 0.12 0.17 -0.28 16 1 -0.13 -0.18 -0.31 -0.00 -0.01 -0.01 0.12 0.17 0.28 17 6 0.01 0.01 0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 18 1 -0.23 0.01 -0.00 0.40 -0.02 0.00 -0.03 0.00 0.00 19 1 0.07 -0.22 0.00 -0.11 0.37 -0.00 0.02 -0.06 -0.00 20 1 0.09 0.11 -0.20 -0.15 -0.19 0.35 0.01 0.01 -0.02 21 6 0.01 0.01 -0.02 0.01 0.01 -0.03 0.00 0.00 -0.00 22 1 -0.23 0.01 0.00 -0.40 0.02 0.00 -0.03 0.00 -0.00 23 1 0.09 0.11 0.20 0.15 0.19 0.35 0.01 0.01 0.02 24 1 0.07 -0.22 -0.00 0.11 -0.37 -0.00 0.02 -0.06 0.00 55 56 57 A' A' A" Frequencies -- 3044.2561 3054.4428 3066.8934 Red. masses -- 1.0424 1.0586 1.1003 Frc consts -- 5.6918 5.8187 6.0975 IR Inten -- 18.7683 17.5002 6.6257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.01 -0.01 -0.00 -0.03 -0.06 0.00 -0.00 -0.00 0.04 3 6 -0.01 -0.03 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.08 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.08 0.18 0.28 0.03 0.06 0.10 0.16 0.34 0.49 10 1 0.08 0.18 -0.28 0.03 0.06 -0.10 -0.16 -0.34 0.49 11 1 0.03 0.06 0.10 0.19 0.34 0.54 -0.10 -0.17 -0.25 12 1 0.03 0.06 -0.10 0.19 0.34 -0.54 0.10 0.17 -0.25 13 6 -0.01 0.02 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 14 1 0.21 0.00 -0.00 -0.14 0.00 0.00 0.00 0.00 -0.00 15 1 -0.07 -0.11 0.18 0.03 0.05 -0.08 -0.01 -0.01 0.01 16 1 -0.07 -0.11 -0.18 0.03 0.05 0.08 0.01 0.01 0.01 17 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.00 0.01 -0.01 18 1 0.32 -0.01 0.00 -0.09 0.00 -0.00 0.06 0.00 0.00 19 1 -0.08 0.26 0.00 0.03 -0.11 -0.00 0.01 -0.04 -0.00 20 1 -0.12 -0.16 0.29 0.03 0.04 -0.07 -0.03 -0.03 0.06 21 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 22 1 0.32 -0.01 -0.00 -0.09 0.00 0.00 -0.06 -0.00 0.00 23 1 -0.12 -0.16 -0.29 0.03 0.04 0.07 0.03 0.03 0.06 24 1 -0.08 0.26 -0.00 0.03 -0.11 0.00 -0.01 0.04 -0.00 58 59 60 A" A' A" Frequencies -- 3092.6014 3100.0718 3100.3917 Red. masses -- 1.1040 1.1025 1.1024 Frc consts -- 6.2209 6.2427 6.2434 IR Inten -- 15.9746 1.2172 3.1721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.01 3 6 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.01 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.07 0.16 0.23 0.00 0.00 0.00 -0.02 -0.04 -0.06 10 1 -0.07 -0.16 0.23 0.00 0.00 -0.00 0.02 0.04 -0.06 11 1 0.18 0.31 0.47 0.00 0.00 0.01 -0.03 -0.05 -0.08 12 1 -0.18 -0.31 0.47 0.00 0.00 -0.01 0.03 0.05 -0.08 13 6 -0.00 -0.00 0.02 -0.06 -0.02 -0.00 0.00 0.00 -0.03 14 1 0.00 -0.00 0.01 0.58 -0.01 -0.00 -0.00 0.00 -0.01 15 1 0.05 0.08 -0.13 0.09 0.14 -0.25 -0.09 -0.13 0.21 16 1 -0.05 -0.08 -0.13 0.09 0.14 0.25 0.09 0.13 0.21 17 6 -0.02 0.00 0.00 0.04 0.01 -0.02 -0.05 -0.00 0.02 18 1 0.17 -0.01 0.01 -0.37 0.02 -0.01 0.51 -0.02 0.01 19 1 0.02 -0.07 -0.00 0.00 0.03 -0.00 0.02 -0.13 0.00 20 1 0.02 0.03 -0.05 -0.11 -0.14 0.26 0.12 0.17 -0.31 21 6 0.02 -0.00 0.00 0.04 0.01 0.02 0.05 0.00 0.02 22 1 -0.17 0.01 0.01 -0.37 0.02 0.01 -0.51 0.02 0.01 23 1 -0.02 -0.03 -0.05 -0.11 -0.14 -0.26 -0.12 -0.17 -0.31 24 1 -0.02 0.07 -0.00 0.00 0.03 0.00 -0.02 0.13 0.00 61 62 63 A" A' A" Frequencies -- 3102.9559 3107.1763 3107.4620 Red. masses -- 1.1025 1.1012 1.1016 Frc consts -- 6.2543 6.2638 6.2671 IR Inten -- 0.3456 67.3533 68.2418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 3 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 4 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.07 0.10 0.01 0.02 0.04 0.01 0.02 0.03 10 1 -0.03 -0.07 0.10 0.01 0.02 -0.04 -0.01 -0.02 0.03 11 1 0.02 0.04 0.07 0.01 0.02 0.02 0.06 0.09 0.14 12 1 -0.02 -0.04 0.07 0.01 0.02 -0.02 -0.06 -0.09 0.14 13 6 -0.00 -0.00 -0.03 -0.04 -0.01 -0.00 0.00 0.00 -0.08 14 1 0.00 -0.00 -0.01 0.34 -0.00 -0.00 -0.00 0.00 -0.02 15 1 -0.07 -0.11 0.18 0.05 0.09 -0.15 -0.19 -0.30 0.48 16 1 0.07 0.11 0.18 0.05 0.09 0.15 0.19 0.30 0.48 17 6 0.02 -0.05 0.02 -0.01 -0.05 0.03 0.01 0.02 -0.02 18 1 -0.17 -0.01 0.00 0.07 -0.01 0.01 -0.11 0.01 -0.01 19 1 -0.15 0.52 0.01 -0.13 0.42 0.01 0.05 -0.16 -0.00 20 1 0.12 0.13 -0.26 0.16 0.19 -0.37 -0.09 -0.11 0.22 21 6 -0.02 0.05 0.02 -0.01 -0.05 -0.03 -0.01 -0.02 -0.02 22 1 0.17 0.01 0.00 0.07 -0.01 -0.01 0.11 -0.01 -0.01 23 1 -0.12 -0.13 -0.26 0.16 0.19 0.37 0.09 0.11 0.22 24 1 0.15 -0.52 0.01 -0.13 0.42 -0.01 -0.05 0.16 -0.00 64 65 66 A' A' A' Frequencies -- 3108.1100 3594.9530 3723.0036 Red. masses -- 1.1008 1.0447 1.1053 Frc consts -- 6.2653 7.9549 9.0267 IR Inten -- 103.1647 30.8135 28.2668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 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 7 -0.00 0.00 0.00 -0.03 0.04 -0.00 -0.07 -0.05 -0.00 6 1 -0.00 -0.00 -0.00 0.73 0.04 0.00 0.68 0.03 0.00 7 1 0.00 0.00 -0.00 -0.31 -0.61 0.00 0.32 0.66 0.00 8 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.01 -0.01 0.02 -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 6 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 0.44 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.06 0.10 -0.18 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.06 0.10 0.18 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.05 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 1 0.44 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.10 -0.38 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.01 0.03 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.05 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 22 1 0.44 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 0.01 0.03 0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.10 -0.38 0.00 -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 6 and mass 12.00000 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 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 129.11536 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 581.760557 2412.358174 2573.158972 X 0.954758 0.297384 0.000000 Y -0.297384 0.954758 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14888 0.03590 0.03366 Rotational constants (GHZ): 3.10221 0.74812 0.70137 2 imaginary frequencies ignored. Zero-point vibrational energy 565890.2 (Joules/Mol) 135.25100 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.88 134.17 189.02 330.79 340.76 (Kelvin) 388.18 395.46 440.71 478.51 548.39 593.84 672.73 714.08 725.05 872.29 922.62 1086.22 1134.75 1236.15 1329.79 1351.55 1365.64 1396.37 1418.83 1502.34 1551.06 1566.85 1594.31 1697.90 1768.16 1839.29 1849.47 1854.31 1956.23 1969.84 2048.51 2054.58 2057.47 2099.19 2156.36 2175.57 2176.80 2184.36 2186.19 2213.56 2214.74 2227.60 2361.21 2596.46 4365.60 4366.96 4368.57 4380.01 4394.66 4412.58 4449.56 4460.31 4460.77 4464.46 4470.53 4470.94 4471.88 5172.34 5356.57 Zero-point correction= 0.215536 (Hartree/Particle) Thermal correction to Energy= 0.225666 Thermal correction to Enthalpy= 0.226610 Thermal correction to Gibbs Free Energy= 0.180401 Sum of electronic and zero-point Energies= -405.564077 Sum of electronic and thermal Energies= -405.553948 Sum of electronic and thermal Enthalpies= -405.553004 Sum of electronic and thermal Free Energies= -405.599212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 141.607 38.266 97.254 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.480 Rotational 0.889 2.981 29.669 Vibrational 139.830 32.305 27.105 Vibration 1 0.597 1.973 4.422 Vibration 2 0.602 1.954 3.591 Vibration 3 0.612 1.922 2.926 Vibration 4 0.652 1.795 1.880 Vibration 5 0.656 1.784 1.826 Vibration 6 0.674 1.729 1.597 Vibration 7 0.677 1.720 1.565 Vibration 8 0.697 1.662 1.382 Vibration 9 0.715 1.610 1.248 Vibration 10 0.751 1.510 1.035 Vibration 11 0.777 1.443 0.917 Vibration 12 0.825 1.322 0.744 Vibration 13 0.852 1.258 0.667 Vibration 14 0.859 1.241 0.648 Vibration 15 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.104990D-82 -82.978853 -191.065871 Total V=0 0.144817D+17 16.160820 37.211663 Vib (Bot) 0.267642D-96 -96.572446 -222.366275 Vib (Bot) 1 0.338030D+01 0.528955 1.217965 Vib (Bot) 2 0.220361D+01 0.343134 0.790096 Vib (Bot) 3 0.155126D+01 0.190686 0.439071 Vib (Bot) 4 0.856693D+00 -0.067175 -0.154676 Vib (Bot) 5 0.829076D+00 -0.081406 -0.187443 Vib (Bot) 6 0.716391D+00 -0.144850 -0.333529 Vib (Bot) 7 0.701370D+00 -0.154053 -0.354719 Vib (Bot) 8 0.618642D+00 -0.208561 -0.480229 Vib (Bot) 9 0.560914D+00 -0.251104 -0.578188 Vib (Bot) 10 0.473984D+00 -0.324237 -0.746582 Vib (Bot) 11 0.427768D+00 -0.368791 -0.849173 Vib (Bot) 12 0.361485D+00 -0.441909 -1.017533 Vib (Bot) 13 0.332230D+00 -0.478561 -1.101927 Vib (Bot) 14 0.324998D+00 -0.488120 -1.123937 Vib (Bot) 15 0.244699D+00 -0.611368 -1.407727 Vib (V=0) 0.369171D+03 2.567227 5.911259 Vib (V=0) 1 0.391708D+01 0.592962 1.365347 Vib (V=0) 2 0.275962D+01 0.440849 1.015093 Vib (V=0) 3 0.212985D+01 0.328350 0.756053 Vib (V=0) 4 0.149193D+01 0.173748 0.400070 Vib (V=0) 5 0.146818D+01 0.166778 0.384022 Vib (V=0) 6 0.137362D+01 0.137867 0.317451 Vib (V=0) 7 0.136135D+01 0.133969 0.308475 Vib (V=0) 8 0.129544D+01 0.112416 0.258847 Vib (V=0) 9 0.125141D+01 0.097401 0.224275 Vib (V=0) 10 0.118896D+01 0.075166 0.173076 Vib (V=0) 11 0.115802D+01 0.063715 0.146709 Vib (V=0) 12 0.111699D+01 0.048048 0.110634 Vib (V=0) 13 0.110031D+01 0.041517 0.095596 Vib (V=0) 14 0.109634D+01 0.039946 0.091979 Vib (V=0) 15 0.105667D+01 0.023938 0.055119 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.576661D+08 7.760921 17.870180 Rotational 0.680255D+06 5.832672 13.430223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006419 -0.000000000 0.000012469 2 6 -0.000024992 0.000000000 -0.000002254 3 6 0.000029589 -0.000000000 -0.000008643 4 6 -0.000034377 0.000000000 0.000034555 5 7 -0.000047528 0.000000000 -0.000026624 6 1 0.000020609 -0.000000000 0.000040153 7 1 0.000031867 -0.000000000 -0.000018129 8 8 0.000022451 -0.000000000 -0.000026164 9 1 -0.000002537 0.000006413 -0.000002451 10 1 -0.000002537 -0.000006413 -0.000002451 11 1 0.000004534 -0.000004888 0.000002597 12 1 0.000004534 0.000004888 0.000002597 13 6 -0.000026543 0.000000000 -0.000016322 14 1 0.000006181 -0.000000000 0.000005197 15 1 0.000007712 0.000001840 0.000004027 16 1 0.000007712 -0.000001840 0.000004027 17 6 0.000004302 -0.000004759 -0.000009485 18 1 -0.000002297 0.000004115 0.000001977 19 1 -0.000002118 0.000002497 0.000002616 20 1 -0.000001435 0.000004668 0.000003600 21 6 0.000004302 0.000004759 -0.000009485 22 1 -0.000002297 -0.000004115 0.000001977 23 1 -0.000001435 -0.000004668 0.000003600 24 1 -0.000002118 -0.000002497 0.000002616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047528 RMS 0.000013702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041205 RMS 0.000007802 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00102 -0.00050 0.00120 0.00182 0.00333 Eigenvalues --- 0.00348 0.00435 0.01675 0.03452 0.03699 Eigenvalues --- 0.03904 0.04340 0.04436 0.04656 0.04701 Eigenvalues --- 0.04750 0.04772 0.04789 0.04812 0.04874 Eigenvalues --- 0.04913 0.04957 0.07622 0.08204 0.10288 Eigenvalues --- 0.10634 0.11290 0.12072 0.12268 0.12337 Eigenvalues --- 0.12771 0.12948 0.13552 0.14240 0.14600 Eigenvalues --- 0.15007 0.15541 0.17882 0.17984 0.20218 Eigenvalues --- 0.21763 0.22602 0.23510 0.27067 0.27068 Eigenvalues --- 0.27254 0.29536 0.31739 0.32811 0.33124 Eigenvalues --- 0.33342 0.33387 0.33458 0.33470 0.33613 Eigenvalues --- 0.33636 0.33938 0.33987 0.34369 0.34381 Eigenvalues --- 0.34449 0.34585 0.43686 0.47728 0.48183 Eigenvalues --- 0.84477 Eigenvalue 1 is -1.02D-03 should be greater than 0.000000 Eigenvector: D53 D55 D54 D52 D50 1 -0.59789 -0.53322 0.43045 0.36578 0.10790 D48 D46 D51 D49 D47 1 0.10790 0.10259 0.04192 0.04192 0.03662 Eigenvalue 2 is -5.01D-04 should be greater than 0.000000 Eigenvector: D51 D49 D47 D50 D48 1 0.41290 0.41290 0.39026 0.37215 0.37215 D46 D53 D55 D40 D43 1 0.34951 0.15006 0.11012 0.10840 0.10840 Angle between quadratic step and forces= 37.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009301 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.72D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92987 -0.00000 0.00000 -0.00003 -0.00003 2.92984 R2 2.91398 0.00000 0.00000 0.00004 0.00004 2.91402 R3 2.91321 -0.00000 0.00000 0.00000 0.00000 2.91321 R4 2.91321 -0.00000 0.00000 0.00000 0.00000 2.91321 R5 2.89394 0.00001 0.00000 0.00005 0.00005 2.89399 R6 2.07297 -0.00001 0.00000 -0.00002 -0.00002 2.07296 R7 2.07297 -0.00001 0.00000 -0.00002 -0.00002 2.07296 R8 2.89341 0.00001 0.00000 0.00006 0.00006 2.89347 R9 2.07580 -0.00001 0.00000 -0.00002 -0.00002 2.07578 R10 2.07580 -0.00001 0.00000 -0.00002 -0.00002 2.07578 R11 2.58879 0.00000 0.00000 -0.00000 -0.00000 2.58878 R12 2.30965 -0.00003 0.00000 -0.00005 -0.00005 2.30960 R13 1.90828 0.00004 0.00000 0.00009 0.00009 1.90837 R14 1.90546 0.00004 0.00000 0.00008 0.00008 1.90554 R15 2.07300 -0.00001 0.00000 -0.00002 -0.00002 2.07298 R16 2.07279 -0.00000 0.00000 -0.00001 -0.00001 2.07278 R17 2.07279 -0.00000 0.00000 -0.00001 -0.00001 2.07278 R18 2.07287 -0.00000 0.00000 -0.00001 -0.00001 2.07286 R19 2.07181 -0.00000 0.00000 -0.00001 -0.00001 2.07180 R20 2.07345 -0.00000 0.00000 -0.00001 -0.00001 2.07345 R21 2.07287 -0.00000 0.00000 -0.00001 -0.00001 2.07286 R22 2.07345 -0.00000 0.00000 -0.00001 -0.00001 2.07345 R23 2.07181 -0.00000 0.00000 -0.00001 -0.00001 2.07180 A1 1.87740 0.00000 0.00000 0.00004 0.00004 1.87743 A2 1.93931 -0.00000 0.00000 0.00001 0.00001 1.93932 A3 1.93931 -0.00000 0.00000 0.00001 0.00001 1.93932 A4 1.89751 -0.00000 0.00000 -0.00001 -0.00001 1.89751 A5 1.89751 -0.00000 0.00000 -0.00001 -0.00001 1.89751 A6 1.91160 -0.00000 0.00000 -0.00004 -0.00004 1.91156 A7 2.03351 -0.00002 0.00000 -0.00006 -0.00006 2.03344 A8 1.90118 0.00001 0.00000 0.00006 0.00006 1.90124 A9 1.90118 0.00001 0.00000 0.00006 0.00006 1.90124 A10 1.88909 0.00000 0.00000 -0.00002 -0.00002 1.88906 A11 1.88909 0.00000 0.00000 -0.00002 -0.00002 1.88906 A12 1.84021 -0.00000 0.00000 0.00000 0.00000 1.84021 A13 1.95771 -0.00001 0.00000 -0.00006 -0.00006 1.95765 A14 1.93999 0.00000 0.00000 -0.00001 -0.00001 1.93999 A15 1.93999 0.00000 0.00000 -0.00001 -0.00001 1.93999 A16 1.88587 0.00001 0.00000 0.00004 0.00004 1.88592 A17 1.88587 0.00001 0.00000 0.00004 0.00004 1.88592 A18 1.84996 -0.00000 0.00000 -0.00000 -0.00000 1.84996 A19 1.99825 -0.00002 0.00000 -0.00011 -0.00011 1.99814 A20 2.15799 -0.00000 0.00000 -0.00001 -0.00001 2.15797 A21 2.12695 0.00002 0.00000 0.00012 0.00012 2.12707 A22 2.06566 0.00002 0.00000 0.00024 0.00024 2.06590 A23 2.14365 -0.00001 0.00000 -0.00011 -0.00011 2.14354 A24 2.07388 -0.00001 0.00000 -0.00013 -0.00013 2.07375 A25 1.93832 -0.00001 0.00000 -0.00004 -0.00004 1.93828 A26 1.94013 -0.00001 0.00000 -0.00007 -0.00007 1.94006 A27 1.94013 -0.00001 0.00000 -0.00007 -0.00007 1.94006 A28 1.88161 0.00001 0.00000 0.00007 0.00007 1.88168 A29 1.88161 0.00001 0.00000 0.00007 0.00007 1.88168 A30 1.87942 0.00001 0.00000 0.00004 0.00004 1.87946 A31 1.93211 -0.00000 0.00000 -0.00003 -0.00003 1.93209 A32 1.95578 -0.00000 0.00000 -0.00003 -0.00003 1.95575 A33 1.93995 -0.00001 0.00000 -0.00004 -0.00004 1.93991 A34 1.87158 0.00000 0.00000 0.00004 0.00004 1.87161 A35 1.87886 0.00001 0.00000 0.00005 0.00005 1.87891 A36 1.88226 0.00000 0.00000 0.00001 0.00001 1.88227 A37 1.93211 -0.00000 0.00000 -0.00003 -0.00003 1.93209 A38 1.93995 -0.00001 0.00000 -0.00004 -0.00004 1.93991 A39 1.95578 -0.00000 0.00000 -0.00003 -0.00003 1.95575 A40 1.87886 0.00001 0.00000 0.00005 0.00005 1.87891 A41 1.87158 0.00000 0.00000 0.00004 0.00004 1.87161 A42 1.88226 0.00000 0.00000 0.00001 0.00001 1.88227 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99942 -0.00000 0.00000 -0.00003 -0.00003 -0.99945 D3 0.99942 0.00000 0.00000 0.00003 0.00003 0.99945 D4 1.06659 -0.00000 0.00000 -0.00002 -0.00002 1.06657 D5 -3.07442 -0.00000 0.00000 -0.00005 -0.00005 -3.07447 D6 -1.07558 0.00000 0.00000 0.00001 0.00001 -1.07557 D7 -1.06659 0.00000 0.00000 0.00002 0.00002 -1.06657 D8 1.07558 -0.00000 0.00000 -0.00001 -0.00001 1.07557 D9 3.07442 0.00000 0.00000 0.00005 0.00005 3.07447 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04668 0.00000 0.00000 0.00002 0.00002 -1.04666 D12 1.04668 -0.00000 0.00000 -0.00002 -0.00002 1.04666 D13 -1.03998 0.00000 0.00000 0.00003 0.00003 -1.03995 D14 1.05493 0.00000 0.00000 0.00005 0.00005 1.05498 D15 -3.13489 0.00000 0.00000 0.00001 0.00001 -3.13489 D16 1.03998 -0.00000 0.00000 -0.00003 -0.00003 1.03995 D17 3.13489 -0.00000 0.00000 -0.00001 -0.00001 3.13489 D18 -1.05493 -0.00000 0.00000 -0.00005 -0.00005 -1.05498 D19 3.05756 0.00000 0.00000 0.00002 0.00002 3.05758 D20 -1.13716 0.00000 0.00000 0.00003 0.00003 -1.13713 D21 0.97034 0.00000 0.00000 0.00000 0.00000 0.97034 D22 0.99467 -0.00000 0.00000 -0.00002 -0.00002 0.99465 D23 3.08314 -0.00000 0.00000 -0.00001 -0.00001 3.08313 D24 -1.09254 -0.00000 0.00000 -0.00004 -0.00004 -1.09259 D25 -1.07645 0.00000 0.00000 0.00001 0.00001 -1.07644 D26 1.01202 0.00000 0.00000 0.00002 0.00002 1.01204 D27 3.11952 -0.00000 0.00000 -0.00001 -0.00001 3.11951 D28 -3.05756 -0.00000 0.00000 -0.00002 -0.00002 -3.05758 D29 -0.97034 -0.00000 0.00000 -0.00000 -0.00000 -0.97034 D30 1.13716 -0.00000 0.00000 -0.00003 -0.00003 1.13713 D31 -0.99467 0.00000 0.00000 0.00002 0.00002 -0.99465 D32 1.09254 0.00000 0.00000 0.00004 0.00004 1.09259 D33 -3.08314 0.00000 0.00000 0.00001 0.00001 -3.08313 D34 1.07645 -0.00000 0.00000 -0.00001 -0.00001 1.07644 D35 -3.11952 0.00000 0.00000 0.00001 0.00001 -3.11951 D36 -1.01202 -0.00000 0.00000 -0.00002 -0.00002 -1.01204 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.02808 0.00000 0.00000 0.00001 0.00001 -1.02808 D39 1.02808 -0.00000 0.00000 -0.00001 -0.00001 1.02808 D40 0.99314 -0.00000 0.00000 -0.00001 -0.00001 0.99313 D41 3.10665 0.00000 0.00000 -0.00000 -0.00000 3.10664 D42 -1.12037 -0.00000 0.00000 -0.00002 -0.00002 -1.12039 D43 -0.99314 0.00000 0.00000 0.00001 0.00001 -0.99313 D44 1.12037 0.00000 0.00000 0.00002 0.00002 1.12039 D45 -3.10665 -0.00000 0.00000 0.00000 0.00000 -3.10664 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.99721 0.00000 0.00000 0.00002 0.00002 0.99723 D49 -2.14439 0.00000 0.00000 0.00002 0.00002 -2.14436 D50 -0.99721 -0.00000 0.00000 -0.00002 -0.00002 -0.99723 D51 2.14439 -0.00000 0.00000 -0.00002 -0.00002 2.14436 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.598832D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5504 -DE/DX = 0.0 ! ! R2 R(1,13) 1.542 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5416 -DE/DX = 0.0 ! ! R4 R(1,21) 1.5416 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R6 R(2,11) 1.097 -DE/DX = 0.0 ! ! R7 R(2,12) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5311 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0985 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3699 -DE/DX = 0.0 ! ! R12 R(4,8) 1.2222 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0098 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0083 -DE/DX = 0.0 ! ! R15 R(13,14) 1.097 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0969 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0969 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0969 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0964 -DE/DX = 0.0 ! ! R20 R(17,20) 1.0972 -DE/DX = 0.0 ! ! R21 R(21,22) 1.0969 -DE/DX = 0.0 ! ! R22 R(21,23) 1.0972 -DE/DX = 0.0 ! ! R23 R(21,24) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,13) 107.5669 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.1145 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.1145 -DE/DX = 0.0 ! ! A4 A(13,1,17) 108.7196 -DE/DX = 0.0 ! ! A5 A(13,1,21) 108.7196 -DE/DX = 0.0 ! ! A6 A(17,1,21) 109.5264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5113 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.9298 -DE/DX = 0.0 ! ! A9 A(1,2,12) 108.9298 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.2367 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.2367 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.4362 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1686 -DE/DX = 0.0 ! ! A14 A(2,3,9) 111.1535 -DE/DX = 0.0 ! ! A15 A(2,3,10) 111.1535 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0525 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.0525 -DE/DX = 0.0 ! ! A18 A(9,3,10) 105.9951 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.4912 -DE/DX = 0.0 ! ! A20 A(3,4,8) 123.6436 -DE/DX = 0.0 ! ! A21 A(5,4,8) 121.8652 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.3534 -DE/DX = 0.0 ! ! A23 A(4,5,7) 122.8223 -DE/DX = 0.0 ! ! A24 A(6,5,7) 118.8243 -DE/DX = 0.0 ! ! A25 A(1,13,14) 111.0573 -DE/DX = 0.0 ! ! A26 A(1,13,15) 111.161 -DE/DX = 0.0 ! ! A27 A(1,13,16) 111.161 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.8083 -DE/DX = 0.0 ! ! A29 A(14,13,16) 107.8083 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.6829 -DE/DX = 0.0 ! ! A31 A(1,17,18) 110.702 -DE/DX = 0.0 ! ! A32 A(1,17,19) 112.0579 -DE/DX = 0.0 ! ! A33 A(1,17,20) 111.1509 -DE/DX = 0.0 ! ! A34 A(18,17,19) 107.2335 -DE/DX = 0.0 ! ! A35 A(18,17,20) 107.6509 -DE/DX = 0.0 ! ! A36 A(19,17,20) 107.8456 -DE/DX = 0.0 ! ! A37 A(1,21,22) 110.702 -DE/DX = 0.0 ! ! A38 A(1,21,23) 111.1509 -DE/DX = 0.0 ! ! A39 A(1,21,24) 112.0579 -DE/DX = 0.0 ! ! A40 A(22,21,23) 107.6509 -DE/DX = 0.0 ! ! A41 A(22,21,24) 107.2335 -DE/DX = 0.0 ! ! A42 A(23,21,24) 107.8456 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -57.2625 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 57.2625 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 61.111 -DE/DX = 0.0 ! ! D5 D(17,1,2,11) -176.1515 -DE/DX = 0.0 ! ! D6 D(17,1,2,12) -61.6265 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -61.111 -DE/DX = 0.0 ! ! D8 D(21,1,2,11) 61.6265 -DE/DX = 0.0 ! ! D9 D(21,1,2,12) 176.1515 -DE/DX = 0.0 ! ! D10 D(2,1,13,14) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,13,15) -59.9703 -DE/DX = 0.0 ! ! D12 D(2,1,13,16) 59.9703 -DE/DX = 0.0 ! ! D13 D(17,1,13,14) -59.5865 -DE/DX = 0.0 ! ! D14 D(17,1,13,15) 60.4432 -DE/DX = 0.0 ! ! D15 D(17,1,13,16) -179.6162 -DE/DX = 0.0 ! ! D16 D(21,1,13,14) 59.5865 -DE/DX = 0.0 ! ! D17 D(21,1,13,15) 179.6162 -DE/DX = 0.0 ! ! D18 D(21,1,13,16) -60.4432 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) 175.185 -DE/DX = 0.0 ! ! D20 D(2,1,17,19) -65.1545 -DE/DX = 0.0 ! ! D21 D(2,1,17,20) 55.5964 -DE/DX = 0.0 ! ! D22 D(13,1,17,18) 56.9905 -DE/DX = 0.0 ! ! D23 D(13,1,17,19) 176.651 -DE/DX = 0.0 ! ! D24 D(13,1,17,20) -62.5981 -DE/DX = 0.0 ! ! D25 D(21,1,17,18) -61.6761 -DE/DX = 0.0 ! ! D26 D(21,1,17,19) 57.9843 -DE/DX = 0.0 ! ! D27 D(21,1,17,20) 178.7352 -DE/DX = 0.0 ! ! D28 D(2,1,21,22) -175.185 -DE/DX = 0.0 ! ! D29 D(2,1,21,23) -55.5964 -DE/DX = 0.0 ! ! D30 D(2,1,21,24) 65.1545 -DE/DX = 0.0 ! ! D31 D(13,1,21,22) -56.9905 -DE/DX = 0.0 ! ! D32 D(13,1,21,23) 62.5981 -DE/DX = 0.0 ! ! D33 D(13,1,21,24) -176.651 -DE/DX = 0.0 ! ! D34 D(17,1,21,22) 61.6761 -DE/DX = 0.0 ! ! D35 D(17,1,21,23) -178.7352 -DE/DX = 0.0 ! ! D36 D(17,1,21,24) -57.9843 -DE/DX = 0.0 ! ! D37 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D38 D(1,2,3,9) -58.9048 -DE/DX = 0.0 ! ! D39 D(1,2,3,10) 58.9048 -DE/DX = 0.0 ! ! D40 D(11,2,3,4) 56.9026 -DE/DX = 0.0 ! ! D41 D(11,2,3,9) 177.9978 -DE/DX = 0.0 ! ! D42 D(11,2,3,10) -64.1926 -DE/DX = 0.0 ! ! D43 D(12,2,3,4) -56.9026 -DE/DX = 0.0 ! ! D44 D(12,2,3,9) 64.1926 -DE/DX = 0.0 ! ! D45 D(12,2,3,10) -177.9978 -DE/DX = 0.0 ! ! D46 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D47 D(2,3,4,8) 0.0 -DE/DX = 0.0 ! ! D48 D(9,3,4,5) 57.1357 -DE/DX = 0.0 ! ! D49 D(9,3,4,8) -122.8643 -DE/DX = 0.0 ! ! D50 D(10,3,4,5) -57.1357 -DE/DX = 0.0 ! ! D51 D(10,3,4,8) 122.8643 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D53 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D54 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D55 D(8,4,5,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.137295D+01 0.348970D+01 0.116404D+02 x 0.130708D+01 0.332226D+01 0.110819D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.420177D+00 -0.106798D+01 -0.356241D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.822039D+02 0.121814D+02 0.135536D+02 aniso 0.245315D+02 0.363519D+01 0.404469D+01 xx 0.865259D+02 0.128218D+02 0.142662D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.681764D+02 0.101027D+02 0.112408D+02 zx 0.676553D+01 0.100255D+01 0.111549D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.919095D+02 0.136196D+02 0.151538D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00739601 -0.00000000 0.09973011 6 2.80693637 0.00000000 -0.71493175 6 4.76783370 0.00000000 1.41339186 6 7.47824129 0.00000000 0.40072307 7 9.30808773 0.00000000 2.23197439 1 11.13660609 0.00000000 1.68601452 1 8.90542549 0.00000000 4.09440481 8 8.00395766 0.00000000 -1.84829986 1 4.54008781 1.65775814 2.64177869 1 4.54008781 -1.65775814 2.64177869 1 3.15805555 -1.64939166 -1.92051796 1 3.15805555 1.64939166 -1.92051796 6 -1.62466934 -0.00000000 -2.32426111 1 -3.64732465 -0.00000000 -1.87015273 1 -1.23524396 1.67354553 -3.48359498 1 -1.23524395 -1.67354554 -3.48359498 6 -0.65038281 2.37943287 1.65267624 1 -2.67662296 2.44715581 2.08459004 1 0.36408540 2.42759842 3.45847851 1 -0.17200236 4.10593609 0.60886561 6 -0.65038281 -2.37943287 1.65267624 1 -2.67662296 -2.44715582 2.08459004 1 -0.17200235 -4.10593609 0.60886561 1 0.36408540 -2.42759842 3.45847851 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.137295D+01 0.348970D+01 0.116404D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.137295D+01 0.348970D+01 0.116404D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.822039D+02 0.121814D+02 0.135536D+02 aniso 0.245315D+02 0.363519D+01 0.404469D+01 xx 0.953476D+02 0.141291D+02 0.157207D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.681764D+02 0.101027D+02 0.112408D+02 zx 0.392968D+01 0.582319D+00 0.647917D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.830878D+02 0.123123D+02 0.136993D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C7H15N1O1\BESSELMAN\03-Sep-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H15ON 4,4-dimethylamide\\0,1\C,0.0490449418,0.0000000005,-0.0 198771636\C,0.0944062594,0.0000000005,1.529879774\C,1.4841922586,-0.00 00000002,2.1730749577\C,1.4129698168,-0.0000000001,3.7025429045\N,2.63 18712068,-0.0000000007,4.3278268234\H,2.652949826,-0.0000000007,5.3374 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was punched. GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 17 minutes 20.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 27.2 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 18:34:48 2020.