Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514814/Gau-18796.inp" -scrdir="/scratch/webmo-13362/514814/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18797. 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 2 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 O 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 H 11 B11 10 A10 1 D9 0 H 11 B12 10 A11 1 D10 0 H 11 B13 10 A12 1 D11 0 C 10 B14 1 A13 2 D12 0 H 15 B15 10 A14 1 D13 0 H 15 B16 10 A15 1 D14 0 H 15 B17 10 A16 1 D15 0 C 10 B18 1 A17 2 D16 0 H 19 B19 10 A18 1 D17 0 H 19 B20 10 A19 1 D18 0 H 19 B21 10 A20 1 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.54 B2 1.54 B3 1.292 B4 1.07 B5 1.07 B6 1.5 B7 1.09 B8 1.09 B9 1.54 B10 1.54 B11 1.09 B12 1.09 B13 1.09 B14 1.54 B15 1.09 B16 1.09 B17 1.09 B18 1.54 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.09 A1 109.47122 A2 120. A3 120. A4 120. A5 120. A6 109.47122 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 0. D4 0. D5 120. D6 -120. D7 0. D8 180. D9 -180. D10 -60. D11 60. D12 -60. D13 -180. D14 -60. D15 60. D16 60. D17 180. D18 -60. D19 60. D20 -120. D21 120. 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(1,10) 1.54 estimate D2E/DX2 ! ! R3 R(1,23) 1.09 estimate D2E/DX2 ! ! R4 R(1,24) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.09 estimate D2E/DX2 ! ! R7 R(2,9) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.292 estimate D2E/DX2 ! ! R9 R(3,7) 1.5 estimate D2E/DX2 ! ! R10 R(4,5) 1.07 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(10,11) 1.54 estimate D2E/DX2 ! ! R13 R(10,15) 1.54 estimate D2E/DX2 ! ! R14 R(10,19) 1.54 estimate D2E/DX2 ! ! R15 R(11,12) 1.09 estimate D2E/DX2 ! ! R16 R(11,13) 1.09 estimate D2E/DX2 ! ! R17 R(11,14) 1.09 estimate D2E/DX2 ! ! R18 R(15,16) 1.09 estimate D2E/DX2 ! ! R19 R(15,17) 1.09 estimate D2E/DX2 ! ! R20 R(15,18) 1.09 estimate D2E/DX2 ! ! R21 R(19,20) 1.09 estimate D2E/DX2 ! ! R22 R(19,21) 1.09 estimate D2E/DX2 ! ! R23 R(19,22) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A4 A(10,1,23) 109.4712 estimate D2E/DX2 ! ! A5 A(10,1,24) 109.4712 estimate D2E/DX2 ! ! A6 A(23,1,24) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,9) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,6) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,15) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,19) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,15) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,19) 109.4712 estimate D2E/DX2 ! ! A24 A(15,10,19) 109.4712 estimate D2E/DX2 ! ! A25 A(10,11,12) 109.4712 estimate D2E/DX2 ! ! A26 A(10,11,13) 109.4712 estimate D2E/DX2 ! ! A27 A(10,11,14) 109.4712 estimate D2E/DX2 ! ! A28 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A29 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A30 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A31 A(10,15,16) 109.4712 estimate D2E/DX2 ! ! A32 A(10,15,17) 109.4712 estimate D2E/DX2 ! ! A33 A(10,15,18) 109.4712 estimate D2E/DX2 ! ! A34 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A36 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! A37 A(10,19,20) 109.4712 estimate D2E/DX2 ! ! A38 A(10,19,21) 109.4712 estimate D2E/DX2 ! ! A39 A(10,19,22) 109.4712 estimate D2E/DX2 ! ! A40 A(20,19,21) 109.4712 estimate D2E/DX2 ! ! A41 A(20,19,22) 109.4712 estimate D2E/DX2 ! ! A42 A(21,19,22) 109.4712 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(10,1,2,8) 120.0 estimate D2E/DX2 ! ! D3 D(10,1,2,9) -120.0 estimate D2E/DX2 ! ! D4 D(23,1,2,3) -120.0 estimate D2E/DX2 ! ! D5 D(23,1,2,8) 0.0 estimate D2E/DX2 ! ! D6 D(23,1,2,9) 120.0 estimate D2E/DX2 ! ! D7 D(24,1,2,3) 120.0 estimate D2E/DX2 ! ! D8 D(24,1,2,8) -120.0 estimate D2E/DX2 ! ! D9 D(24,1,2,9) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,10,15) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,10,19) 60.0 estimate D2E/DX2 ! ! D13 D(23,1,10,11) -60.0 estimate D2E/DX2 ! ! D14 D(23,1,10,15) 60.0 estimate D2E/DX2 ! ! D15 D(23,1,10,19) 180.0 estimate D2E/DX2 ! ! D16 D(24,1,10,11) 60.0 estimate D2E/DX2 ! ! D17 D(24,1,10,15) -180.0 estimate D2E/DX2 ! ! D18 D(24,1,10,19) -60.0 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 0.0 estimate D2E/DX2 ! ! D21 D(8,2,3,4) 60.0 estimate D2E/DX2 ! ! D22 D(8,2,3,7) -120.0 estimate D2E/DX2 ! ! D23 D(9,2,3,4) -60.0 estimate D2E/DX2 ! ! D24 D(9,2,3,7) 120.0 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D26 D(2,3,4,6) 0.0 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 0.0 estimate D2E/DX2 ! ! D28 D(7,3,4,6) 180.0 estimate D2E/DX2 ! ! D29 D(1,10,11,12) 180.0 estimate D2E/DX2 ! ! D30 D(1,10,11,13) -60.0 estimate D2E/DX2 ! ! D31 D(1,10,11,14) 60.0 estimate D2E/DX2 ! ! D32 D(15,10,11,12) 60.0 estimate D2E/DX2 ! ! D33 D(15,10,11,13) 180.0 estimate D2E/DX2 ! ! D34 D(15,10,11,14) -60.0 estimate D2E/DX2 ! ! D35 D(19,10,11,12) -60.0 estimate D2E/DX2 ! ! D36 D(19,10,11,13) 60.0 estimate D2E/DX2 ! ! D37 D(19,10,11,14) 180.0 estimate D2E/DX2 ! ! D38 D(1,10,15,16) -180.0 estimate D2E/DX2 ! ! D39 D(1,10,15,17) -60.0 estimate D2E/DX2 ! ! D40 D(1,10,15,18) 60.0 estimate D2E/DX2 ! ! D41 D(11,10,15,16) -60.0 estimate D2E/DX2 ! ! D42 D(11,10,15,17) 60.0 estimate D2E/DX2 ! ! D43 D(11,10,15,18) 180.0 estimate D2E/DX2 ! ! D44 D(19,10,15,16) 60.0 estimate D2E/DX2 ! ! D45 D(19,10,15,17) 180.0 estimate D2E/DX2 ! ! D46 D(19,10,15,18) -60.0 estimate D2E/DX2 ! ! D47 D(1,10,19,20) 180.0 estimate D2E/DX2 ! ! D48 D(1,10,19,21) -60.0 estimate D2E/DX2 ! ! D49 D(1,10,19,22) 60.0 estimate D2E/DX2 ! ! D50 D(11,10,19,20) 60.0 estimate D2E/DX2 ! ! D51 D(11,10,19,21) -180.0 estimate D2E/DX2 ! ! D52 D(11,10,19,22) -60.0 estimate D2E/DX2 ! ! D53 D(15,10,19,20) -60.0 estimate D2E/DX2 ! ! D54 D(15,10,19,21) 60.0 estimate D2E/DX2 ! ! D55 D(15,10,19,22) 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 7 0 1.688012 0.000000 3.323580 5 1 0 2.696818 0.000000 3.680247 6 1 0 0.874727 0.000000 4.018898 7 8 0 2.592045 0.000000 1.078588 8 1 0 -0.513831 0.889981 1.903333 9 1 0 -0.513831 -0.889981 1.903333 10 6 0 1.451926 -0.000000 -0.513333 11 6 0 1.451926 -0.000000 -2.053333 12 1 0 2.479588 -0.000000 -2.416667 13 1 0 0.938095 -0.889981 -2.416667 14 1 0 0.938095 0.889981 -2.416667 15 6 0 2.177889 1.257405 0.000000 16 1 0 3.205551 1.257405 -0.363333 17 1 0 1.664058 2.147386 -0.363333 18 1 0 2.177889 1.257405 1.090000 19 6 0 2.177889 -1.257405 0.000000 20 1 0 3.205551 -1.257405 -0.363333 21 1 0 2.177889 -1.257405 1.090000 22 1 0 1.664058 -2.147386 -0.363333 23 1 0 -0.513831 0.889981 -0.363333 24 1 0 -0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- 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 N 3.727676 2.455717 1.292000 0.000000 5 H 4.562570 3.442889 2.048561 1.070000 0.000000 6 H 4.112990 2.628704 2.048561 1.070000 1.853294 7 O 2.807499 2.632793 1.500000 2.420179 2.603767 8 H 2.163046 1.090000 2.163046 2.767179 3.775944 9 H 2.163046 1.090000 2.163046 2.767179 3.775944 10 C 1.540000 2.514809 2.566667 3.844170 4.374457 11 C 2.514809 3.875582 4.106667 5.382094 5.867171 12 H 3.462461 4.669429 4.586610 5.794569 6.100782 13 H 2.740870 4.162607 4.586610 5.857037 6.407615 14 H 2.740870 4.162607 4.586610 5.857037 6.407615 15 C 2.514809 2.948875 2.514809 3.587092 3.923592 16 H 3.462461 3.934374 3.239837 4.180589 4.265022 17 H 2.740870 3.317082 3.239837 4.266752 4.693442 18 H 2.740870 2.554754 1.742441 2.609584 2.925702 19 C 2.514809 2.948875 2.514809 3.587092 3.923592 20 H 3.462461 3.934374 3.239837 4.180589 4.265023 21 H 2.740870 2.554754 1.742441 2.609584 2.925702 22 H 2.740870 3.317082 3.239837 4.266752 4.693442 23 H 1.090000 2.163046 3.239837 4.385603 5.239358 24 H 1.090000 2.163046 3.239837 4.385603 5.239358 6 7 8 9 10 6 H 0.000000 7 O 3.405085 0.000000 8 H 2.682494 3.334477 0.000000 9 H 2.682494 3.334477 1.779963 0.000000 10 C 4.568838 1.958083 3.239837 3.239837 0.000000 11 C 6.099603 3.332988 4.506826 4.506826 1.540000 12 H 6.632652 3.497064 5.330574 5.330574 2.163046 13 H 6.497121 3.967925 4.892725 4.557465 2.163046 14 H 6.497121 3.967925 4.557465 4.892725 2.163046 15 C 4.408043 1.707614 3.317082 3.934374 1.540000 16 H 5.120328 2.009128 4.371107 4.856217 2.163046 17 H 4.943507 2.748011 3.385564 4.371107 2.163046 18 H 3.443507 1.323904 2.835819 3.538097 2.163046 19 C 4.408043 1.707614 3.934374 3.317082 1.540000 20 H 5.120328 2.009128 4.856217 4.371107 2.163046 21 H 3.443507 1.323904 3.538097 2.835818 2.163046 22 H 4.943507 2.748011 4.371107 3.385564 2.163046 23 H 4.682319 3.538032 2.266667 2.882021 2.163046 24 H 4.682319 3.538032 2.882021 2.266667 2.163046 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090000 1.779963 0.000000 14 H 1.090000 1.779963 1.779963 0.000000 15 C 2.514809 2.740870 3.462461 2.740870 0.000000 16 H 2.740870 2.514809 3.737486 3.080995 1.090000 17 H 2.740870 3.080996 3.737486 2.514809 1.090000 18 H 3.462461 3.737486 4.294772 3.737486 1.090000 19 C 2.514809 2.740870 2.740870 3.462461 2.514809 20 H 2.740870 2.514809 3.080996 3.737486 2.740870 21 H 3.462461 3.737486 3.737486 4.294772 2.740870 22 H 2.740870 3.080996 2.514809 3.737486 3.462461 23 H 2.740870 3.737486 3.080996 2.514809 2.740870 24 H 2.740870 3.737486 2.514809 3.080996 3.462461 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 19 C 2.740870 3.462461 2.740870 0.000000 20 H 2.514809 3.737486 3.080996 1.090000 0.000000 21 H 3.080996 3.737486 2.514809 1.090000 1.779963 22 H 3.737486 4.294772 3.737486 1.090000 1.779963 23 H 3.737486 2.514809 3.080996 3.462461 4.294772 24 H 4.294772 3.737486 3.737486 2.740870 3.737486 21 22 23 24 21 H 0.000000 22 H 1.779963 0.000000 23 H 3.737486 3.737486 0.000000 24 H 3.080996 2.514809 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 -1.455400 -0.587633 0.000000 2 6 0 -1.455400 0.952367 -0.000000 3 6 0 -0.003474 1.465700 -0.000000 4 7 0 0.232613 2.735947 -0.000000 5 1 0 1.241418 3.092614 -0.000000 6 1 0 -0.580673 3.431265 -0.000000 7 8 0 1.136646 0.490955 0.000000 8 1 0 -1.969231 1.315700 -0.889981 9 1 0 -1.969231 1.315700 0.889981 10 6 0 -0.003474 -1.100966 0.000000 11 6 0 -0.003474 -2.640966 0.000000 12 1 0 1.024188 -3.004300 0.000000 13 1 0 -0.517305 -3.004300 0.889981 14 1 0 -0.517305 -3.004300 -0.889981 15 6 0 0.722489 -0.587633 -1.257405 16 1 0 1.750151 -0.950966 -1.257405 17 1 0 0.208658 -0.950966 -2.147386 18 1 0 0.722489 0.502367 -1.257405 19 6 0 0.722489 -0.587633 1.257405 20 1 0 1.750151 -0.950966 1.257405 21 1 0 0.722489 0.502367 1.257405 22 1 0 0.208658 -0.950966 2.147386 23 1 0 -1.969231 -0.950966 -0.889981 24 1 0 -1.969231 -0.950966 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9799532 1.3566350 1.1882615 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 531.4901157397 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= 2.25D-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. EnCoef did 4 forward-backward iterations EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.270116943 A.U. after 19 cycles NFock= 19 Conv=0.79D-08 -V/T= 2.0050 ********************************************************************** 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 -- -19.13484 -14.40306 -10.28322 -10.21071 -10.17164 Alpha occ. eigenvalues -- -10.15066 -10.13571 -10.11342 -10.11342 -1.04929 Alpha occ. eigenvalues -- -0.95317 -0.79990 -0.74863 -0.69737 -0.65315 Alpha occ. eigenvalues -- -0.63816 -0.60449 -0.55080 -0.52818 -0.50242 Alpha occ. eigenvalues -- -0.48463 -0.47392 -0.43512 -0.39860 -0.39316 Alpha occ. eigenvalues -- -0.38689 -0.37225 -0.37138 -0.35314 -0.33227 Alpha occ. eigenvalues -- -0.33123 -0.28471 -0.28424 -0.27707 -0.18446 Alpha occ. eigenvalues -- -0.10518 Alpha virt. eigenvalues -- -0.04436 0.03173 0.05612 0.09247 0.13041 Alpha virt. eigenvalues -- 0.13373 0.13592 0.16589 0.17124 0.18874 Alpha virt. eigenvalues -- 0.19633 0.20353 0.21227 0.23598 0.24211 Alpha virt. eigenvalues -- 0.25171 0.25626 0.26645 0.27793 0.28066 Alpha virt. eigenvalues -- 0.29752 0.30829 0.33784 0.36969 0.49683 Alpha virt. eigenvalues -- 0.51034 0.51602 0.54160 0.58142 0.59078 Alpha virt. eigenvalues -- 0.62350 0.63033 0.64739 0.65453 0.65756 Alpha virt. eigenvalues -- 0.65994 0.66513 0.71980 0.74270 0.75834 Alpha virt. eigenvalues -- 0.77015 0.78291 0.80591 0.83333 0.83542 Alpha virt. eigenvalues -- 0.84464 0.84890 0.85711 0.89531 0.90851 Alpha virt. eigenvalues -- 0.91649 0.92557 0.93051 0.93782 0.95465 Alpha virt. eigenvalues -- 0.96773 0.97893 0.98353 0.99013 1.01443 Alpha virt. eigenvalues -- 1.03204 1.05759 1.08740 1.16949 1.24049 Alpha virt. eigenvalues -- 1.30688 1.33016 1.36517 1.40342 1.42152 Alpha virt. eigenvalues -- 1.43510 1.47351 1.55615 1.59223 1.59436 Alpha virt. eigenvalues -- 1.62242 1.62490 1.67591 1.72943 1.78023 Alpha virt. eigenvalues -- 1.78117 1.81393 1.81744 1.87292 1.89821 Alpha virt. eigenvalues -- 1.91765 1.94326 1.97085 1.99959 2.00837 Alpha virt. eigenvalues -- 2.06463 2.07737 2.09984 2.12223 2.14977 Alpha virt. eigenvalues -- 2.17213 2.19452 2.22290 2.23733 2.24417 Alpha virt. eigenvalues -- 2.28964 2.29600 2.31616 2.34581 2.40813 Alpha virt. eigenvalues -- 2.43132 2.43656 2.48617 2.52056 2.59086 Alpha virt. eigenvalues -- 2.64091 2.66548 2.73867 2.74658 2.77557 Alpha virt. eigenvalues -- 2.84984 2.87454 2.88605 2.96471 3.06361 Alpha virt. eigenvalues -- 3.82016 4.18991 4.27127 4.35056 4.41477 Alpha virt. eigenvalues -- 4.43468 4.48467 4.71126 4.83647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069999 0.306161 -0.033171 0.005302 -0.000206 0.000103 2 C 0.306161 5.190256 0.351884 -0.078238 0.006089 0.001156 3 C -0.033171 0.351884 4.918734 0.234669 -0.005744 -0.027527 4 N 0.005302 -0.078238 0.234669 7.053947 0.277078 0.292036 5 H -0.000206 0.006089 -0.005744 0.277078 0.367628 -0.015916 6 H 0.000103 0.001156 -0.027527 0.292036 -0.015916 0.392041 7 O 0.013891 -0.061009 0.409591 -0.053415 0.003221 0.001898 8 H -0.022608 0.360165 -0.036051 -0.000461 -0.000061 0.002020 9 H -0.022608 0.360165 -0.036051 -0.000461 -0.000061 0.002020 10 C 0.390417 -0.038041 0.007140 -0.001266 0.000267 0.000182 11 C -0.041363 0.006818 -0.000146 -0.000015 -0.000003 -0.000002 12 H 0.006057 -0.000285 0.000098 0.000001 -0.000000 -0.000000 13 H -0.006373 -0.000037 0.000005 -0.000000 0.000000 0.000000 14 H -0.006373 -0.000037 0.000005 -0.000000 0.000000 0.000000 15 C -0.062522 -0.000353 -0.118348 0.004419 0.000355 -0.000012 16 H 0.005662 -0.000149 0.004302 -0.000009 -0.000037 0.000007 17 H -0.004771 0.000647 0.008856 -0.000208 -0.000023 -0.000028 18 H -0.009702 0.003686 -0.033973 -0.007502 0.002385 0.001010 19 C -0.062522 -0.000353 -0.118348 0.004419 0.000355 -0.000012 20 H 0.005662 -0.000149 0.004302 -0.000009 -0.000037 0.000007 21 H -0.009702 0.003686 -0.033973 -0.007502 0.002385 0.001010 22 H -0.004771 0.000647 0.008856 -0.000208 -0.000023 -0.000028 23 H 0.366601 -0.035175 0.001052 -0.000151 0.000006 0.000003 24 H 0.366601 -0.035175 0.001052 -0.000151 0.000006 0.000003 7 8 9 10 11 12 1 C 0.013891 -0.022608 -0.022608 0.390417 -0.041363 0.006057 2 C -0.061009 0.360165 0.360165 -0.038041 0.006818 -0.000285 3 C 0.409591 -0.036051 -0.036051 0.007140 -0.000146 0.000098 4 N -0.053415 -0.000461 -0.000461 -0.001266 -0.000015 0.000001 5 H 0.003221 -0.000061 -0.000061 0.000267 -0.000003 -0.000000 6 H 0.001898 0.002020 0.002020 0.000182 -0.000002 -0.000000 7 O 9.617150 -0.000283 -0.000283 -0.257744 0.014732 0.000720 8 H -0.000283 0.561127 -0.035614 0.001640 -0.000133 0.000004 9 H -0.000283 -0.035614 0.561127 0.001640 -0.000133 0.000004 10 C -0.257744 0.001640 0.001640 4.911261 0.338873 -0.031480 11 C 0.014732 -0.000133 -0.000133 0.338873 5.173753 0.369762 12 H 0.000720 0.000004 0.000004 -0.031480 0.369762 0.590411 13 H -0.000223 -0.000002 0.000002 -0.025064 0.359997 -0.030539 14 H -0.000223 0.000002 -0.000002 -0.025064 0.359997 -0.030539 15 C -0.386883 0.005986 -0.001294 0.442039 -0.060311 -0.005572 16 H -0.020534 0.000023 -0.000001 -0.022979 -0.006205 0.004645 17 H 0.034264 -0.001851 0.000104 -0.059757 0.001562 0.000282 18 H -0.217535 0.001099 0.000344 -0.005225 0.001942 -0.000253 19 C -0.386883 -0.001294 0.005986 0.442039 -0.060311 -0.005572 20 H -0.020534 -0.000001 0.000023 -0.022979 -0.006205 0.004645 21 H -0.217535 0.000344 0.001099 -0.005225 0.001942 -0.000253 22 H 0.034264 0.000104 -0.001851 -0.059757 0.001562 0.000282 23 H -0.000221 -0.011497 0.004368 -0.030073 -0.006459 -0.000105 24 H -0.000221 0.004368 -0.011497 -0.030073 -0.006459 -0.000105 13 14 15 16 17 18 1 C -0.006373 -0.006373 -0.062522 0.005662 -0.004771 -0.009702 2 C -0.000037 -0.000037 -0.000353 -0.000149 0.000647 0.003686 3 C 0.000005 0.000005 -0.118348 0.004302 0.008856 -0.033973 4 N -0.000000 -0.000000 0.004419 -0.000009 -0.000208 -0.007502 5 H 0.000000 0.000000 0.000355 -0.000037 -0.000023 0.002385 6 H 0.000000 0.000000 -0.000012 0.000007 -0.000028 0.001010 7 O -0.000223 -0.000223 -0.386883 -0.020534 0.034264 -0.217535 8 H -0.000002 0.000002 0.005986 0.000023 -0.001851 0.001099 9 H 0.000002 -0.000002 -0.001294 -0.000001 0.000104 0.000344 10 C -0.025064 -0.025064 0.442039 -0.022979 -0.059757 -0.005225 11 C 0.359997 0.359997 -0.060311 -0.006205 0.001562 0.001942 12 H -0.030539 -0.030539 -0.005572 0.004645 0.000282 -0.000253 13 H 0.601010 -0.031058 0.006072 -0.000009 -0.000089 -0.000219 14 H -0.031058 0.601010 -0.005524 0.000097 0.002310 0.000149 15 C 0.006072 -0.005524 5.586118 0.373561 0.255318 0.440731 16 H -0.000009 0.000097 0.373561 0.592129 -0.031430 -0.024124 17 H -0.000089 0.002310 0.255318 -0.031430 0.788413 -0.056025 18 H -0.000219 0.000149 0.440731 -0.024124 -0.056025 0.682661 19 C -0.005524 0.006072 -0.131427 -0.002833 0.007150 0.016227 20 H 0.000097 -0.000009 -0.002833 0.006248 -0.000330 -0.000418 21 H 0.000149 -0.000219 0.016227 -0.000418 -0.001623 0.026923 22 H 0.002310 -0.000089 0.007150 -0.000330 -0.000179 -0.001623 23 H -0.000109 0.005056 -0.008235 0.000001 0.006128 0.001261 24 H 0.005056 -0.000109 0.007252 -0.000194 -0.000391 -0.000104 19 20 21 22 23 24 1 C -0.062522 0.005662 -0.009702 -0.004771 0.366601 0.366601 2 C -0.000353 -0.000149 0.003686 0.000647 -0.035175 -0.035175 3 C -0.118348 0.004302 -0.033973 0.008856 0.001052 0.001052 4 N 0.004419 -0.000009 -0.007502 -0.000208 -0.000151 -0.000151 5 H 0.000355 -0.000037 0.002385 -0.000023 0.000006 0.000006 6 H -0.000012 0.000007 0.001010 -0.000028 0.000003 0.000003 7 O -0.386883 -0.020534 -0.217535 0.034264 -0.000221 -0.000221 8 H -0.001294 -0.000001 0.000344 0.000104 -0.011497 0.004368 9 H 0.005986 0.000023 0.001099 -0.001851 0.004368 -0.011497 10 C 0.442039 -0.022979 -0.005225 -0.059757 -0.030073 -0.030073 11 C -0.060311 -0.006205 0.001942 0.001562 -0.006459 -0.006459 12 H -0.005572 0.004645 -0.000253 0.000282 -0.000105 -0.000105 13 H -0.005524 0.000097 0.000149 0.002310 -0.000109 0.005056 14 H 0.006072 -0.000009 -0.000219 -0.000089 0.005056 -0.000109 15 C -0.131427 -0.002833 0.016227 0.007150 -0.008235 0.007252 16 H -0.002833 0.006248 -0.000418 -0.000330 0.000001 -0.000194 17 H 0.007150 -0.000330 -0.001623 -0.000179 0.006128 -0.000391 18 H 0.016227 -0.000418 0.026923 -0.001623 0.001261 -0.000104 19 C 5.586118 0.373561 0.440731 0.255318 0.007252 -0.008235 20 H 0.373561 0.592129 -0.024124 -0.031430 -0.000194 0.000001 21 H 0.440731 -0.024124 0.682661 -0.056025 -0.000104 0.001261 22 H 0.255318 -0.031430 -0.056025 0.788413 -0.000391 0.006128 23 H 0.007252 -0.000194 -0.000104 -0.000391 0.598414 -0.035097 24 H -0.008235 0.000001 0.001261 0.006128 -0.035097 0.598414 Mulliken charges: 1 1 C -0.249761 2 C -0.342360 3 C 0.492786 4 N -0.722274 5 H 0.362338 6 H 0.350027 7 O -0.506206 8 H 0.172974 9 H 0.172974 10 C 0.079227 11 C -0.443195 12 H 0.127792 13 H 0.124549 14 H 0.124549 15 C -0.361914 16 H 0.122578 17 H 0.051671 18 H 0.178285 19 C -0.361914 20 H 0.122578 21 H 0.178285 22 H 0.051671 23 H 0.137669 24 H 0.137669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025577 2 C 0.003588 3 C 0.492786 4 N -0.009909 7 O -0.506206 10 C 0.079227 11 C -0.066305 15 C -0.009379 19 C -0.009379 Electronic spatial extent (au): = 1171.6545 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8402 Y= 5.4994 Z= 0.0000 Tot= 5.7991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5703 YY= -45.8717 ZZ= -63.7600 XY= -0.6084 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5030 YY= 9.1957 ZZ= -8.6927 XY= -0.6084 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7723 YYY= 76.5936 ZZZ= 0.0000 XYY= 3.6822 XXY= 11.1673 XXZ= 0.0000 XZZ= -4.5309 YZZ= 6.2794 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.2131 YYYY= -773.0621 ZZZZ= -289.9983 XXXY= 7.7452 XXXZ= -0.0000 YYYX= 14.8396 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -188.7841 XXZZ= -105.4045 YYZZ= -209.6796 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 4.2283 N-N= 5.314901157397D+02 E-N=-2.006485851911D+03 KE= 4.032524298097D+02 Symmetry A' KE= 3.483594064533D+02 Symmetry A" KE= 5.489302335641D+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 0.009030556 0.000000000 -0.000056239 2 6 0.028942253 0.000000000 -0.007143902 3 6 0.064442320 -0.000000001 -0.093136027 4 7 0.023808907 0.000000002 0.102619725 5 1 -0.042212721 -0.000000001 -0.012467085 6 1 0.035490456 0.000000000 -0.024578395 7 8 0.009891049 0.000000006 0.418351160 8 1 -0.001239934 0.001786167 0.007671666 9 1 -0.001239934 -0.001786167 0.007671666 10 6 -0.029463227 -0.000000001 -0.064680865 11 6 -0.010537107 -0.000000000 0.007994181 12 1 0.002493136 -0.000000000 -0.003661218 13 1 -0.001058949 -0.001990694 -0.006822636 14 1 -0.001058949 0.001990693 -0.006822636 15 6 -0.036332560 0.091237892 -0.091771028 16 1 0.002870598 0.009423971 -0.003844972 17 1 -0.004244865 0.020198080 -0.024697331 18 1 -0.002315933 0.107069409 -0.038680708 19 6 -0.036332558 -0.091237896 -0.091771025 20 1 0.002870598 -0.009423971 -0.003844972 21 1 -0.002315931 -0.107069410 -0.038680705 22 1 -0.004244864 -0.020198080 -0.024697331 23 1 -0.003621170 0.001147777 -0.003475662 24 1 -0.003621170 -0.001147777 -0.003475662 ------------------------------------------------------------------- Cartesian Forces: Max 0.418351160 RMS 0.061655442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.322441290 RMS 0.209349859 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 --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01390 0.03120 0.03120 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 0.32377 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 --- 0.69465 RFO step: Lambda=-2.18796268D+00 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.23374700 RMS(Int)= 0.01191531 Iteration 2 RMS(Cart)= 0.06207485 RMS(Int)= 0.00091728 Iteration 3 RMS(Cart)= 0.00152766 RMS(Int)= 0.00047428 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00047428 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047428 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.39899 0.00000 0.05292 0.05292 2.96310 R2 2.91018 0.01783 0.00000 0.00237 0.00237 2.91254 R3 2.05980 0.00380 0.00000 0.00049 0.00049 2.06029 R4 2.05980 0.00380 0.00000 0.00049 0.00049 2.06029 R5 2.91018 0.21646 0.00000 0.02871 0.02871 2.93889 R6 2.05980 0.00460 0.00000 0.00060 0.00060 2.06040 R7 2.05980 0.00460 0.00000 0.00060 0.00060 2.06040 R8 2.44153 0.06759 0.00000 0.00769 0.00769 2.44922 R9 2.83459 -0.26434 0.00000 -0.03452 -0.03452 2.80007 R10 2.02201 -0.04395 0.00000 -0.00563 -0.00563 2.01638 R11 2.02201 -0.04295 0.00000 -0.00550 -0.00550 2.01650 R12 2.91018 0.00931 0.00000 0.00124 0.00124 2.91141 R13 2.91018 0.11424 0.00000 0.01515 0.01515 2.92533 R14 2.91018 0.11424 0.00000 0.01515 0.01515 2.92533 R15 2.05980 0.00357 0.00000 0.00046 0.00046 2.06026 R16 2.05980 0.00440 0.00000 0.00057 0.00057 2.06037 R17 2.05980 0.00440 0.00000 0.00057 0.00057 2.06037 R18 2.05980 0.00399 0.00000 0.00052 0.00052 2.06032 R19 2.05980 0.02673 0.00000 0.00346 0.00346 2.06326 R20 2.05980 -0.03868 0.00000 -0.00500 -0.00500 2.05480 R21 2.05980 0.00399 0.00000 0.00052 0.00052 2.06032 R22 2.05980 -0.03868 0.00000 -0.00500 -0.00500 2.05480 R23 2.05980 0.02673 0.00000 0.00346 0.00346 2.06326 A1 1.91063 1.06445 0.00000 0.14540 0.14632 2.05695 A2 1.91063 -0.30702 0.00000 -0.04163 -0.04141 1.86922 A3 1.91063 -0.30702 0.00000 -0.04163 -0.04141 1.86922 A4 1.91063 -0.30785 0.00000 -0.04175 -0.04154 1.86909 A5 1.91063 -0.30785 0.00000 -0.04175 -0.04154 1.86909 A6 1.91063 0.16530 0.00000 0.02136 0.01907 1.92970 A7 1.91063 1.32244 0.00000 0.18063 0.18173 2.09237 A8 1.91063 -0.35084 0.00000 -0.04748 -0.04715 1.86348 A9 1.91063 -0.35084 0.00000 -0.04748 -0.04715 1.86348 A10 1.91063 -0.39661 0.00000 -0.05382 -0.05380 1.85684 A11 1.91063 -0.39661 0.00000 -0.05382 -0.05380 1.85684 A12 1.91063 0.17245 0.00000 0.02196 0.01869 1.92932 A13 2.09440 -0.29590 0.00000 -0.03981 -0.03981 2.05458 A14 2.09440 0.60773 0.00000 0.08177 0.08177 2.17617 A15 2.09440 -0.31183 0.00000 -0.04196 -0.04196 2.05244 A16 2.09440 0.00017 0.00000 0.00002 0.00002 2.09442 A17 2.09440 0.00435 0.00000 0.00061 0.00061 2.09500 A18 2.09440 -0.00451 0.00000 -0.00063 -0.00063 2.09376 A19 1.91063 0.03070 0.00000 0.00376 0.00369 1.91432 A20 1.91063 -0.01782 0.00000 -0.00224 -0.00236 1.90827 A21 1.91063 -0.01782 0.00000 -0.00224 -0.00236 1.90827 A22 1.91063 -0.10426 0.00000 -0.01493 -0.01482 1.89582 A23 1.91063 -0.10426 0.00000 -0.01493 -0.01482 1.89582 A24 1.91063 0.21346 0.00000 0.03058 0.03055 1.94118 A25 1.91063 0.00112 0.00000 0.00016 0.00016 1.91079 A26 1.91063 0.00664 0.00000 0.00093 0.00093 1.91156 A27 1.91063 0.00664 0.00000 0.00093 0.00093 1.91156 A28 1.91063 -0.00427 0.00000 -0.00060 -0.00060 1.91003 A29 1.91063 -0.00427 0.00000 -0.00060 -0.00060 1.91003 A30 1.91063 -0.00585 0.00000 -0.00081 -0.00081 1.90982 A31 1.91063 -0.00681 0.00000 -0.00094 -0.00097 1.90966 A32 1.91063 -0.03791 0.00000 -0.00538 -0.00538 1.90525 A33 1.91063 0.14317 0.00000 0.02008 0.02006 1.93070 A34 1.91063 -0.00755 0.00000 -0.00121 -0.00122 1.90941 A35 1.91063 -0.03419 0.00000 -0.00460 -0.00465 1.90598 A36 1.91063 -0.05670 0.00000 -0.00794 -0.00792 1.90271 A37 1.91063 -0.00681 0.00000 -0.00094 -0.00097 1.90966 A38 1.91063 0.14317 0.00000 0.02008 0.02006 1.93070 A39 1.91063 -0.03791 0.00000 -0.00538 -0.00538 1.90525 A40 1.91063 -0.03419 0.00000 -0.00460 -0.00465 1.90598 A41 1.91063 -0.00755 0.00000 -0.00121 -0.00122 1.90941 A42 1.91063 -0.05670 0.00000 -0.00794 -0.00792 1.90271 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 2.09440 0.10924 0.00000 0.01563 0.01513 2.10953 D3 -2.09440 -0.10924 0.00000 -0.01563 -0.01513 -2.10953 D4 -2.09440 -0.08679 0.00000 -0.01241 -0.01198 -2.10637 D5 0.00000 0.02245 0.00000 0.00321 0.00315 0.00315 D6 2.09440 -0.19603 0.00000 -0.02804 -0.02711 2.06729 D7 2.09440 0.08679 0.00000 0.01241 0.01198 2.10637 D8 -2.09440 0.19603 0.00000 0.02804 0.02711 -2.06729 D9 -0.00000 -0.02245 0.00000 -0.00321 -0.00315 -0.00315 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 -0.11981 0.00000 -0.01735 -0.01731 -1.06451 D12 1.04720 0.11981 0.00000 0.01735 0.01731 1.06451 D13 -1.04720 0.08730 0.00000 0.01249 0.01205 -1.03515 D14 1.04720 -0.03251 0.00000 -0.00487 -0.00526 1.04193 D15 3.14159 0.20710 0.00000 0.02984 0.02935 -3.11224 D16 1.04720 -0.08730 0.00000 -0.01249 -0.01205 1.03515 D17 -3.14159 -0.20710 0.00000 -0.02984 -0.02935 3.11224 D18 -1.04720 0.03251 0.00000 0.00487 0.00526 -1.04193 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 1.04720 -0.13727 0.00000 -0.01951 -0.01843 1.02877 D22 -2.09440 -0.13727 0.00000 -0.01951 -0.01843 -2.11282 D23 -1.04720 0.13727 0.00000 0.01951 0.01843 -1.02877 D24 2.09440 0.13727 0.00000 0.01951 0.01843 2.11282 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.04720 -0.00048 0.00000 -0.00007 -0.00007 -1.04727 D31 1.04720 0.00048 0.00000 0.00007 0.00007 1.04727 D32 1.04720 0.06687 0.00000 0.00959 0.00965 1.05685 D33 3.14159 0.06639 0.00000 0.00952 0.00958 -3.13201 D34 -1.04720 0.06735 0.00000 0.00966 0.00972 -1.03747 D35 -1.04720 -0.06687 0.00000 -0.00959 -0.00965 -1.05685 D36 1.04720 -0.06735 0.00000 -0.00966 -0.00972 1.03747 D37 3.14159 -0.06639 0.00000 -0.00952 -0.00958 3.13201 D38 3.14159 0.05684 0.00000 0.00851 0.00854 -3.13305 D39 -1.04720 0.02021 0.00000 0.00316 0.00319 -1.04401 D40 1.04720 0.01522 0.00000 0.00243 0.00243 1.04963 D41 -1.04720 0.01968 0.00000 0.00260 0.00267 -1.04453 D42 1.04720 -0.01695 0.00000 -0.00275 -0.00269 1.04451 D43 3.14159 -0.02194 0.00000 -0.00348 -0.00344 3.13815 D44 1.04720 -0.04114 0.00000 -0.00610 -0.00617 1.04103 D45 3.14159 -0.07778 0.00000 -0.01145 -0.01152 3.13007 D46 -1.04720 -0.08276 0.00000 -0.01218 -0.01227 -1.05947 D47 3.14159 -0.05684 0.00000 -0.00851 -0.00854 3.13305 D48 -1.04720 -0.01522 0.00000 -0.00243 -0.00243 -1.04963 D49 1.04720 -0.02021 0.00000 -0.00316 -0.00319 1.04401 D50 1.04720 -0.01968 0.00000 -0.00260 -0.00267 1.04453 D51 3.14159 0.02194 0.00000 0.00348 0.00344 -3.13815 D52 -1.04720 0.01695 0.00000 0.00275 0.00269 -1.04451 D53 -1.04720 0.04114 0.00000 0.00610 0.00617 -1.04103 D54 1.04720 0.08276 0.00000 0.01218 0.01227 1.05947 D55 3.14159 0.07778 0.00000 0.01145 0.01152 -3.13007 Item Value Threshold Converged? Maximum Force 1.322441 0.000450 NO RMS Force 0.209350 0.000300 NO Maximum Displacement 1.370140 0.001800 NO RMS Displacement 0.291558 0.001200 NO Predicted change in Energy=-7.067544D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134866 -0.000000 0.062929 2 6 0 0.114864 -0.000000 1.630806 3 6 0 1.453281 0.000000 2.422807 4 7 0 1.387803 0.000000 3.717222 5 1 0 2.283723 0.000000 4.296756 6 1 0 0.438198 0.000000 4.203974 7 8 0 2.799444 0.000000 1.803636 8 1 0 -0.424697 0.896083 1.938533 9 1 0 -0.424697 -0.896083 1.938533 10 6 0 1.506617 -0.000000 -0.639749 11 6 0 1.307088 -0.000000 -2.167427 12 1 0 2.279182 -0.000000 -2.661054 13 1 0 0.750482 -0.889971 -2.462212 14 1 0 0.750482 0.889971 -2.462212 15 6 0 2.285750 1.277455 -0.242985 16 1 0 3.252923 1.283049 -0.746215 17 1 0 1.713176 2.155681 -0.547892 18 1 0 2.441946 1.312198 0.832529 19 6 0 2.285750 -1.277455 -0.242985 20 1 0 3.252923 -1.283049 -0.746215 21 1 0 2.441946 -1.312198 0.832529 22 1 0 1.713176 -2.155681 -0.547892 23 1 0 -0.392810 0.896155 -0.264383 24 1 0 -0.392810 -0.896155 -0.264383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568004 0.000000 3 C 2.703191 1.555193 0.000000 4 N 3.863122 2.444076 1.296070 0.000000 5 H 4.747934 3.436748 2.049712 1.067020 0.000000 6 H 4.152140 2.593403 2.050110 1.067088 1.847855 7 O 3.182772 2.690137 1.481731 2.377928 2.545902 8 H 2.152664 1.090315 2.136419 2.692927 3.701313 9 H 2.152664 1.090315 2.136419 2.692927 3.701313 10 C 1.541252 2.663155 3.063020 4.358590 4.997296 11 C 2.519642 3.980951 4.592561 5.885203 6.537544 12 H 3.466723 4.806696 5.150509 6.440260 6.957811 13 H 2.747247 4.236609 5.014916 6.275638 6.987598 14 H 2.747247 4.236609 5.014916 6.275638 6.987598 15 C 2.520273 3.139383 3.071049 4.256928 4.716052 16 H 3.467450 4.140514 3.863628 5.004713 5.293120 17 H 2.740644 3.456630 3.679614 4.789993 5.333207 18 H 2.763470 2.788264 2.286549 3.339840 3.707798 19 C 2.520273 3.139383 3.071049 4.256928 4.716052 20 H 3.467450 4.140514 3.863628 5.004713 5.293120 21 H 2.763470 2.788264 2.286549 3.339840 3.707798 22 H 2.740644 3.456630 3.679614 4.789993 5.333207 23 H 1.090260 2.156981 3.381143 4.452735 5.363852 24 H 1.090260 2.156981 3.381143 4.452735 5.363852 6 7 8 9 10 6 H 0.000000 7 O 3.367062 0.000000 8 H 2.584527 3.349067 0.000000 9 H 2.584527 3.349067 1.792165 0.000000 10 C 4.960158 2.764331 3.343721 3.343721 0.000000 11 C 6.430375 4.242224 4.545432 4.545432 1.540654 12 H 7.107589 4.494899 5.410187 5.410187 2.163915 13 H 6.732578 4.815366 4.892605 4.554957 2.164523 14 H 6.732578 4.815366 4.554957 4.892605 2.164523 15 C 4.982046 2.466663 3.500142 4.102415 1.548018 16 H 5.837231 2.890259 4.569738 5.047908 2.169594 17 H 5.371477 3.369959 3.512749 4.479517 2.167502 18 H 4.135639 1.671142 3.100652 3.783833 2.182729 19 C 4.982046 2.466663 4.102415 3.500142 1.548018 20 H 5.837231 2.890259 5.047908 4.569738 2.169594 21 H 4.135639 1.671142 3.783833 3.100652 2.182729 22 H 5.371477 3.369959 4.479517 3.512749 2.167502 23 H 4.632481 3.907720 2.203146 2.840065 2.133498 24 H 4.632481 3.907720 2.840065 2.203146 2.133498 11 12 13 14 15 11 C 0.000000 12 H 1.090244 0.000000 13 H 1.090301 1.780031 0.000000 14 H 1.090301 1.780031 1.779941 0.000000 15 C 2.508614 2.734774 3.461177 2.726199 0.000000 16 H 2.729896 2.502198 3.732141 3.059635 1.090273 17 H 2.726676 3.071282 3.723895 2.488659 1.091829 18 H 3.465473 3.735435 4.308818 3.727552 1.087352 19 C 2.508614 2.734774 2.726199 3.461177 2.554909 20 H 2.729896 2.502198 3.059635 3.732141 2.782956 21 H 3.465473 3.735435 3.727552 4.308818 2.808457 22 H 2.726676 3.071282 2.488659 3.723895 3.493885 23 H 2.704501 3.699549 3.054147 2.477419 2.705648 24 H 2.704501 3.699549 2.477419 3.054147 3.449597 16 17 18 19 20 16 H 0.000000 17 H 1.780910 0.000000 18 H 1.775096 1.774298 0.000000 19 C 2.782956 3.493885 2.808457 0.000000 20 H 2.566098 3.772933 3.144109 1.090273 0.000000 21 H 3.144109 3.803006 2.624396 1.087352 1.775096 22 H 3.772933 4.311363 3.803006 1.091829 1.780910 23 H 3.697731 2.470215 3.067922 3.449597 4.274630 24 H 4.274630 3.718771 3.757110 2.705648 3.697731 21 22 23 24 21 H 0.000000 22 H 1.774298 0.000000 23 H 3.757110 3.718771 0.000000 24 H 3.067922 2.470215 1.792309 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 -1.152021 -0.922077 -0.000000 2 6 0 -1.553113 0.593761 0.000000 3 6 0 -0.447771 1.687765 0.000000 4 7 0 -0.826398 2.927297 0.000000 5 1 0 -0.098516 3.707502 0.000000 6 1 0 -1.865931 3.168229 0.000000 7 8 0 1.008626 1.414938 0.000000 8 1 0 -2.151356 0.760876 -0.896083 9 1 0 -2.151356 0.760876 0.896083 10 6 0 0.349524 -1.269668 -0.000000 11 6 0 0.527903 -2.799961 -0.000000 12 1 0 1.590922 -3.042085 -0.000000 13 1 0 0.059807 -3.221380 0.889971 14 1 0 0.059807 -3.221380 -0.889971 15 6 0 1.008626 -0.695166 -1.277455 16 1 0 2.069211 -0.947802 -1.283049 17 1 0 0.527507 -1.130290 -2.155681 18 1 0 0.898295 0.386017 -1.312198 19 6 0 1.008626 -0.695166 1.277455 20 1 0 2.069211 -0.947802 1.283049 21 1 0 0.898295 0.386017 1.312198 22 1 0 0.527507 -1.130290 2.155681 23 1 0 -1.584139 -1.368001 -0.896155 24 1 0 -1.584139 -1.368001 0.896155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9009448 1.0780082 0.9668426 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 497.4263935245 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-13362/514814/Gau-18797.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.990954 -0.000000 0.000000 -0.134205 Ang= -15.43 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) = -405.658664987 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0099 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 0.013091040 0.000000000 0.004393372 2 6 0.025437371 0.000000000 -0.006137424 3 6 0.128637410 0.000000000 -0.100512520 4 7 -0.010097617 0.000000001 0.072574978 5 1 -0.034121494 -0.000000001 -0.023538630 6 1 0.036989586 0.000000000 -0.013218381 7 8 -0.131244649 0.000000000 0.129209364 8 1 -0.004422175 -0.000842163 0.007866876 9 1 -0.004422175 0.000842163 0.007866876 10 6 0.012962942 0.000000000 0.007784402 11 6 -0.003977949 0.000000000 0.013624640 12 1 0.001516836 -0.000000000 -0.003542861 13 1 -0.001956518 -0.002700004 -0.005742607 14 1 -0.001956518 0.002700004 -0.005742608 15 6 -0.012372900 0.008068695 -0.013139022 16 1 0.004282342 0.002892686 -0.001179684 17 1 -0.000743410 0.006204778 -0.007956933 18 1 0.002777488 0.011487491 -0.017183436 19 6 -0.012372900 -0.008068695 -0.013139021 20 1 0.004282342 -0.002892686 -0.001179684 21 1 0.002777488 -0.011487491 -0.017183436 22 1 -0.000743410 -0.006204779 -0.007956933 23 1 -0.007161566 -0.000690727 -0.002983664 24 1 -0.007161566 0.000690727 -0.002983664 ------------------------------------------------------------------- Cartesian Forces: Max 0.131244649 RMS 0.031799634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.250426545 RMS 0.043733520 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= -3.89D-01 DEPred=-7.07D-01 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3871D-01 Trust test= 5.50D-01 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01288 0.03120 0.03120 0.03123 Eigenvalues --- 0.03376 0.04593 0.04770 0.04857 0.04876 Eigenvalues --- 0.05323 0.05600 0.05606 0.05710 0.05715 Eigenvalues --- 0.05740 0.05747 0.08967 0.10220 0.12663 Eigenvalues --- 0.13411 0.14292 0.14568 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16053 0.22215 Eigenvalues --- 0.24617 0.25000 0.28180 0.28510 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.32078 0.34798 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 0.34813 0.37196 0.37230 0.69370 Eigenvalues --- 5.89929 RFO step: Lambda=-1.22829480D-01 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.58647. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.26384841 RMS(Int)= 0.02750294 Iteration 2 RMS(Cart)= 0.02529663 RMS(Int)= 0.00710950 Iteration 3 RMS(Cart)= 0.00677884 RMS(Int)= 0.00085072 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00085072 ClnCor: largest displacement from symmetrization is 1.35D-07 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96310 0.07402 0.03104 -0.01870 0.01234 2.97544 R2 2.91254 0.02815 0.00139 0.09232 0.09371 3.00625 R3 2.06029 0.00379 0.00029 0.00984 0.01013 2.07042 R4 2.06029 0.00379 0.00029 0.00984 0.01013 2.07042 R5 2.93889 0.02439 0.01684 -0.06925 -0.05242 2.88647 R6 2.06040 0.00372 0.00035 0.00907 0.00941 2.06981 R7 2.06040 0.00372 0.00035 0.00907 0.00941 2.06981 R8 2.44922 0.03614 0.00451 0.04020 0.04472 2.49393 R9 2.80007 -0.17323 -0.02025 -0.41230 -0.43254 2.36752 R10 2.01638 -0.04143 -0.00330 -0.10053 -0.10383 1.91255 R11 2.01650 -0.03895 -0.00323 -0.09347 -0.09670 1.91980 R12 2.91141 0.00222 0.00072 0.00140 0.00212 2.91354 R13 2.92533 0.01048 0.00889 -0.04551 -0.03663 2.88870 R14 2.92533 0.01048 0.00889 -0.04551 -0.03663 2.88870 R15 2.06026 0.00296 0.00027 0.00727 0.00754 2.06780 R16 2.06037 0.00476 0.00033 0.01257 0.01291 2.07328 R17 2.06037 0.00476 0.00033 0.01257 0.01291 2.07328 R18 2.06032 0.00436 0.00030 0.01155 0.01185 2.07217 R19 2.06326 0.00760 0.00203 0.00722 0.00925 2.07251 R20 2.05480 -0.01623 -0.00293 -0.02743 -0.03037 2.02443 R21 2.06032 0.00436 0.00030 0.01155 0.01185 2.07217 R22 2.05480 -0.01623 -0.00293 -0.02743 -0.03037 2.02443 R23 2.06326 0.00760 0.00203 0.00722 0.00925 2.07251 A1 2.05695 0.22593 0.08581 0.07876 0.16511 2.22206 A2 1.86922 -0.06440 -0.02429 -0.02284 -0.04794 1.82128 A3 1.86922 -0.06440 -0.02429 -0.02284 -0.04794 1.82128 A4 1.86909 -0.06284 -0.02436 -0.01030 -0.03450 1.83459 A5 1.86909 -0.06284 -0.02436 -0.01030 -0.03450 1.83459 A6 1.92970 0.02689 0.01118 -0.01590 -0.00880 1.92090 A7 2.09237 0.25043 0.10658 -0.04091 0.06619 2.15856 A8 1.86348 -0.06238 -0.02765 0.02863 0.00144 1.86493 A9 1.86348 -0.06238 -0.02765 0.02863 0.00144 1.86493 A10 1.85684 -0.07636 -0.03155 -0.00128 -0.03343 1.82341 A11 1.85684 -0.07636 -0.03155 -0.00128 -0.03343 1.82341 A12 1.92932 0.02298 0.01096 -0.01487 -0.00650 1.92283 A13 2.05458 -0.05868 -0.02335 -0.00268 -0.02602 2.02856 A14 2.17617 0.11690 0.04796 -0.00933 0.03862 2.21479 A15 2.05244 -0.05823 -0.02461 0.01201 -0.01260 2.03984 A16 2.09442 -0.00509 0.00001 -0.02772 -0.02771 2.06671 A17 2.09500 0.00770 0.00036 0.03716 0.03751 2.13252 A18 2.09376 -0.00261 -0.00037 -0.00944 -0.00981 2.08396 A19 1.91432 -0.00687 0.00216 -0.07680 -0.07391 1.84041 A20 1.90827 0.00579 -0.00139 0.06718 0.06585 1.97412 A21 1.90827 0.00579 -0.00139 0.06718 0.06585 1.97412 A22 1.89582 -0.01632 -0.00869 0.00574 -0.00241 1.89340 A23 1.89582 -0.01632 -0.00869 0.00574 -0.00241 1.89340 A24 1.94118 0.02734 0.01792 -0.07131 -0.05591 1.88527 A25 1.91079 0.00137 0.00009 0.00549 0.00552 1.91631 A26 1.91156 0.00535 0.00054 0.02243 0.02277 1.93433 A27 1.91156 0.00535 0.00054 0.02243 0.02277 1.93433 A28 1.91003 -0.00372 -0.00035 -0.01646 -0.01687 1.89316 A29 1.91003 -0.00372 -0.00035 -0.01646 -0.01687 1.89316 A30 1.90982 -0.00463 -0.00048 -0.01751 -0.01832 1.89150 A31 1.90966 0.00033 -0.00057 0.00489 0.00414 1.91380 A32 1.90525 -0.00399 -0.00316 0.02188 0.01876 1.92401 A33 1.93070 0.02010 0.01177 -0.03893 -0.02724 1.90345 A34 1.90941 -0.00343 -0.00072 -0.01064 -0.01142 1.89799 A35 1.90598 -0.00786 -0.00273 -0.01486 -0.01789 1.88809 A36 1.90271 -0.00535 -0.00465 0.03788 0.03337 1.93608 A37 1.90966 0.00033 -0.00057 0.00489 0.00414 1.91380 A38 1.93070 0.02010 0.01177 -0.03893 -0.02724 1.90345 A39 1.90525 -0.00399 -0.00316 0.02188 0.01876 1.92401 A40 1.90598 -0.00786 -0.00273 -0.01486 -0.01789 1.88809 A41 1.90941 -0.00343 -0.00072 -0.01064 -0.01142 1.89799 A42 1.90271 -0.00535 -0.00465 0.03788 0.03337 1.93608 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 2.10953 0.01813 0.00887 -0.00581 0.00304 2.11257 D3 -2.10953 -0.01813 -0.00887 0.00581 -0.00304 -2.11257 D4 -2.10637 -0.01768 -0.00702 -0.02112 -0.02707 -2.13344 D5 0.00315 0.00044 0.00185 -0.02694 -0.02403 -0.02088 D6 2.06729 -0.03581 -0.01590 -0.01531 -0.03011 2.03717 D7 2.10637 0.01768 0.00702 0.02112 0.02707 2.13344 D8 -2.06729 0.03581 0.01590 0.01531 0.03011 -2.03717 D9 -0.00315 -0.00044 -0.00185 0.02694 0.02403 0.02088 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D11 -1.06451 -0.02053 -0.01015 0.00150 -0.01071 -1.07522 D12 1.06451 0.02053 0.01015 -0.00150 0.01071 1.07522 D13 -1.03515 0.01686 0.00706 0.01461 0.02142 -1.01373 D14 1.04193 -0.00368 -0.00309 0.01611 0.01070 1.05264 D15 -3.11224 0.03739 0.01722 0.01312 0.03213 -3.08011 D16 1.03515 -0.01686 -0.00706 -0.01461 -0.02142 1.01373 D17 3.11224 -0.03739 -0.01722 -0.01312 -0.03213 3.08011 D18 -1.04193 0.00368 0.00309 -0.01611 -0.01070 -1.05264 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D21 1.02877 -0.02407 -0.01081 -0.00918 -0.01868 1.01009 D22 -2.11282 -0.02407 -0.01081 -0.00918 -0.01868 -2.13150 D23 -1.02877 0.02407 0.01081 0.00918 0.01868 -1.01009 D24 2.11282 0.02407 0.01081 0.00918 0.01868 2.13150 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 -1.04727 -0.00045 -0.00004 -0.00305 -0.00316 -1.05043 D31 1.04727 0.00045 0.00004 0.00305 0.00316 1.05043 D32 1.05685 0.00683 0.00566 -0.03980 -0.03491 1.02194 D33 -3.13201 0.00638 0.00562 -0.04285 -0.03808 3.11310 D34 -1.03747 0.00728 0.00570 -0.03675 -0.03175 -1.06922 D35 -1.05685 -0.00683 -0.00566 0.03980 0.03491 -1.02194 D36 1.03747 -0.00728 -0.00570 0.03675 0.03175 1.06922 D37 3.13201 -0.00638 -0.00562 0.04285 0.03808 -3.11310 D38 -3.13305 0.01596 0.00501 0.04187 0.04625 -3.08680 D39 -1.04401 0.00957 0.00187 0.04505 0.04628 -0.99773 D40 1.04963 0.01285 0.00143 0.08163 0.08225 1.13188 D41 -1.04453 0.00131 0.00156 -0.00830 -0.00695 -1.05148 D42 1.04451 -0.00508 -0.00158 -0.00512 -0.00692 1.03759 D43 3.13815 -0.00180 -0.00202 0.03146 0.02905 -3.11599 D44 1.04103 -0.01261 -0.00362 -0.04085 -0.04343 0.99760 D45 3.13007 -0.01900 -0.00676 -0.03766 -0.04340 3.08668 D46 -1.05947 -0.01572 -0.00720 -0.00108 -0.00743 -1.06690 D47 3.13305 -0.01596 -0.00501 -0.04187 -0.04625 3.08680 D48 -1.04963 -0.01285 -0.00143 -0.08163 -0.08225 -1.13188 D49 1.04401 -0.00957 -0.00187 -0.04505 -0.04628 0.99773 D50 1.04453 -0.00131 -0.00156 0.00830 0.00695 1.05148 D51 -3.13815 0.00180 0.00202 -0.03146 -0.02905 3.11599 D52 -1.04451 0.00508 0.00158 0.00512 0.00692 -1.03759 D53 -1.04103 0.01261 0.00362 0.04085 0.04343 -0.99760 D54 1.05947 0.01572 0.00720 0.00108 0.00743 1.06690 D55 -3.13007 0.01900 0.00676 0.03766 0.04340 -3.08668 Item Value Threshold Converged? Maximum Force 0.250427 0.000450 NO RMS Force 0.043734 0.000300 NO Maximum Displacement 1.039927 0.001800 NO RMS Displacement 0.266693 0.001200 NO Predicted change in Energy=-4.053829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270937 -0.000000 0.166540 2 6 0 0.149921 -0.000000 1.736417 3 6 0 1.352190 0.000000 2.678579 4 7 0 1.081041 0.000000 3.970156 5 1 0 1.853259 0.000000 4.624354 6 1 0 0.128396 0.000000 4.323077 7 8 0 2.562240 0.000000 2.353941 8 1 0 -0.413424 0.898145 2.011468 9 1 0 -0.413424 -0.898145 2.011468 10 6 0 1.606539 -0.000000 -0.697713 11 6 0 1.143982 -0.000000 -2.168469 12 1 0 2.014937 -0.000000 -2.830876 13 1 0 0.540588 -0.889702 -2.387656 14 1 0 0.540588 0.889702 -2.387656 15 6 0 2.473465 1.236833 -0.462321 16 1 0 3.347261 1.206113 -1.124097 17 1 0 1.901137 2.147590 -0.676250 18 1 0 2.821265 1.232580 0.550924 19 6 0 2.473465 -1.236833 -0.462321 20 1 0 3.347261 -1.206113 -1.124097 21 1 0 2.821265 -1.232580 0.550924 22 1 0 1.901137 -2.147590 -0.676250 23 1 0 -0.272710 0.897804 -0.147748 24 1 0 -0.272710 -0.897805 -0.147748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574535 0.000000 3 C 2.734858 1.527455 0.000000 4 N 3.888928 2.420036 1.319733 0.000000 5 H 4.730312 3.352841 2.009257 1.012075 0.000000 6 H 4.158981 2.586750 2.049890 1.015916 1.750977 7 O 3.167774 2.490104 1.252840 2.192282 2.378535 8 H 2.163047 1.095297 2.090238 2.622317 3.573750 9 H 2.163047 1.095297 2.090238 2.622317 3.573750 10 C 1.590838 2.836676 3.385859 4.697356 5.327783 11 C 2.492884 4.029428 4.851517 6.138947 6.829752 12 H 3.467858 4.933402 5.549174 6.864853 7.456984 13 H 2.718124 4.237000 5.207399 6.442471 7.189087 14 H 2.718124 4.237000 5.207399 6.442471 7.189087 15 C 2.603142 3.429732 3.557001 4.807853 5.271496 16 H 3.547424 4.456482 4.460421 5.704549 6.060647 17 H 2.824887 3.674216 4.020990 5.183994 5.719339 18 H 2.858526 3.171864 2.864323 4.029737 4.364530 19 C 2.603142 3.429732 3.557001 4.807853 5.271496 20 H 3.547424 4.456482 4.460421 5.704549 6.060647 21 H 2.858526 3.171864 2.864323 4.029737 4.364530 22 H 2.824887 3.674216 4.020990 5.183994 5.719339 23 H 1.095620 2.129495 3.381490 4.426717 5.300826 24 H 1.095620 2.129495 3.381490 4.426717 5.300826 6 7 8 9 10 6 H 0.000000 7 O 3.130669 0.000000 8 H 2.538459 3.127063 0.000000 9 H 2.538459 3.127063 1.796290 0.000000 10 C 5.233856 3.197805 3.496653 3.496653 0.000000 11 C 6.570509 4.739583 4.550170 4.550170 1.541778 12 H 7.398520 5.213624 5.491075 5.491075 2.171905 13 H 6.781992 5.230812 4.843432 4.501389 2.187174 14 H 6.781992 5.230812 4.501389 4.843432 2.187174 15 C 5.470753 3.077168 3.816866 4.360262 1.528635 16 H 6.441080 3.764002 4.906054 5.329392 2.160237 17 H 5.722589 3.772434 3.760603 4.675203 2.167808 18 H 4.795825 2.199367 3.564862 4.139612 2.133988 19 C 5.470753 3.077168 4.360262 3.816866 1.528635 20 H 6.441080 3.764002 5.329392 4.906054 2.160237 21 H 4.795825 2.199367 4.139612 3.564862 2.133988 22 H 5.722589 3.772434 4.675203 3.760603 2.167808 23 H 4.577687 3.886057 2.163796 2.812019 2.154087 24 H 4.577687 3.886057 2.812019 2.163796 2.154087 11 12 13 14 15 11 C 0.000000 12 H 1.094233 0.000000 13 H 1.097131 1.778122 0.000000 14 H 1.097131 1.778122 1.779403 0.000000 15 C 2.491630 2.711099 3.459058 2.750169 0.000000 16 H 2.720268 2.478486 3.723767 3.094207 1.096545 17 H 2.722525 3.044258 3.742345 2.522357 1.096724 18 H 3.424562 3.688630 4.282618 3.735546 1.071283 19 C 2.491630 2.711099 2.750169 3.459058 2.473666 20 H 2.720268 2.478486 3.094207 3.723767 2.677583 21 H 3.424562 3.688630 3.735546 4.282618 2.691771 22 H 2.722525 3.044258 2.522357 3.742345 3.439134 23 H 2.626096 3.638483 2.978896 2.383004 2.784847 24 H 2.626096 3.638483 2.383004 2.978896 3.492436 16 17 18 19 20 16 H 0.000000 17 H 1.782757 0.000000 18 H 1.755867 1.786011 0.000000 19 C 2.677583 3.439134 2.691771 0.000000 20 H 2.412226 3.679560 3.004928 1.096545 0.000000 21 H 3.004928 3.711892 2.465160 1.071283 1.755867 22 H 3.679560 4.295179 3.711892 1.096724 1.782757 23 H 3.761981 2.562594 3.189498 3.492436 4.299293 24 H 4.299293 3.778803 3.820911 2.784847 3.761981 21 22 23 24 21 H 0.000000 22 H 1.786011 0.000000 23 H 3.820911 3.778803 0.000000 24 H 3.189498 2.562594 1.795609 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 0.252053 -1.294986 0.000000 2 6 0 -1.294680 -1.000406 0.000000 3 6 0 -1.888879 0.406736 0.000000 4 7 0 -3.206377 0.483504 0.000000 5 1 0 -3.635365 1.400164 0.000000 6 1 0 -3.796596 -0.343374 0.000000 7 8 0 -1.258506 1.489436 -0.000000 8 1 0 -1.707737 -1.471992 -0.898145 9 1 0 -1.707737 -1.471992 0.898145 10 6 0 1.436086 -0.232520 -0.000000 11 6 0 2.734242 -1.064309 -0.000000 12 1 0 3.601727 -0.397363 -0.000000 13 1 0 2.787658 -1.704054 0.889702 14 1 0 2.787658 -1.704054 -0.889702 15 6 0 1.436086 0.665795 -1.236833 16 1 0 2.303706 1.335648 -1.206113 17 1 0 1.492568 0.057407 -2.147590 18 1 0 0.549383 1.266950 -1.232580 19 6 0 1.436086 0.665795 1.236833 20 1 0 2.303706 1.335648 1.206113 21 1 0 0.549383 1.266950 1.232580 22 1 0 1.492568 0.057407 2.147590 23 1 0 0.412902 -1.901992 -0.897804 24 1 0 0.412902 -1.901992 0.897804 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0055696 0.9275393 0.8432752 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 485.8287990370 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= 2.79D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514814/Gau-18797.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.854721 0.000000 -0.000000 -0.519088 Ang= -62.54 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) = -405.755486513 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0095 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 0.016008818 0.000000000 0.000111000 2 6 0.012823234 0.000000000 -0.004393114 3 6 0.056017218 0.000000000 -0.041379436 4 7 -0.029278165 0.000000000 0.042138882 5 1 -0.001544777 -0.000000000 -0.001830044 6 1 0.005480231 0.000000000 0.001386420 7 8 -0.027134674 -0.000000000 -0.000943903 8 1 -0.006421300 -0.003973007 0.003259789 9 1 -0.006421300 0.003973007 0.003259789 10 6 -0.007130503 -0.000000000 0.003769022 11 6 -0.002986256 0.000000000 0.003823720 12 1 -0.000037733 -0.000000000 -0.001799224 13 1 -0.000155065 0.000307060 -0.002071664 14 1 -0.000155065 -0.000307060 -0.002071664 15 6 -0.006983224 0.001634011 -0.009196459 16 1 -0.000405941 0.002113627 -0.001358985 17 1 0.002205195 0.002983062 0.001040633 18 1 0.004721615 0.004591392 0.012685745 19 6 -0.006983224 -0.001634012 -0.009196459 20 1 -0.000405941 -0.002113628 -0.001358985 21 1 0.004721615 -0.004591392 0.012685745 22 1 0.002205195 -0.002983062 0.001040633 23 1 -0.004069975 -0.004423835 -0.004800720 24 1 -0.004069975 0.004423835 -0.004800721 ------------------------------------------------------------------- Cartesian Forces: Max 0.056017218 RMS 0.011652108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046011613 RMS 0.006211202 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 2 3 DE= -9.68D-02 DEPred=-4.05D-02 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-01 DXNew= 8.4853D-01 1.7624D+00 Trust test= 2.39D+00 RLast= 5.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.01243 0.02340 0.03012 0.03120 Eigenvalues --- 0.03120 0.04147 0.04563 0.05043 0.05153 Eigenvalues --- 0.05274 0.05475 0.05588 0.05595 0.05605 Eigenvalues --- 0.05774 0.05851 0.10558 0.10853 0.13640 Eigenvalues --- 0.13757 0.13872 0.15343 0.15900 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16381 0.22576 Eigenvalues --- 0.24468 0.24667 0.28204 0.28347 0.28519 Eigenvalues --- 0.28519 0.28519 0.28639 0.33164 0.34798 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.36349 0.37225 0.39799 0.68882 Eigenvalues --- 2.94849 RFO step: Lambda=-1.47406100D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.05735. Iteration 1 RMS(Cart)= 0.03606336 RMS(Int)= 0.00063965 Iteration 2 RMS(Cart)= 0.00098597 RMS(Int)= 0.00014505 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00014505 ClnCor: largest displacement from symmetrization is 3.19D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97544 0.00123 0.00071 -0.00295 -0.00224 2.97319 R2 3.00625 -0.01391 0.00537 -0.04812 -0.04274 2.96351 R3 2.07042 -0.00023 0.00058 -0.00055 0.00003 2.07045 R4 2.07042 -0.00023 0.00058 -0.00055 0.00003 2.07045 R5 2.88647 0.00241 -0.00301 0.00380 0.00079 2.88726 R6 2.06981 0.00086 0.00054 0.00260 0.00314 2.07295 R7 2.06981 0.00086 0.00054 0.00260 0.00314 2.07295 R8 2.49393 0.04601 0.00256 0.06885 0.07141 2.56535 R9 2.36752 -0.02596 -0.02481 -0.08308 -0.10789 2.25964 R10 1.91255 -0.00236 -0.00595 -0.00767 -0.01363 1.89892 R11 1.91980 -0.00466 -0.00555 -0.01383 -0.01937 1.90043 R12 2.91354 0.00302 0.00012 0.01049 0.01061 2.92415 R13 2.88870 0.00938 -0.00210 0.03044 0.02834 2.91704 R14 2.88870 0.00938 -0.00210 0.03044 0.02834 2.91704 R15 2.06780 0.00106 0.00043 0.00315 0.00358 2.07138 R16 2.07328 0.00025 0.00074 0.00088 0.00162 2.07490 R17 2.07328 0.00025 0.00074 0.00088 0.00162 2.07490 R18 2.07217 0.00044 0.00068 0.00141 0.00209 2.07426 R19 2.07251 0.00112 0.00053 0.00297 0.00350 2.07601 R20 2.02443 0.01351 -0.00174 0.03944 0.03769 2.06213 R21 2.07217 0.00044 0.00068 0.00141 0.00209 2.07426 R22 2.02443 0.01351 -0.00174 0.03944 0.03769 2.06213 R23 2.07251 0.00112 0.00053 0.00297 0.00350 2.07601 A1 2.22206 -0.00243 0.00947 -0.02278 -0.01325 2.20881 A2 1.82128 0.00295 -0.00275 0.03120 0.02840 1.84968 A3 1.82128 0.00295 -0.00275 0.03120 0.02840 1.84968 A4 1.83459 -0.00007 -0.00198 0.00409 0.00212 1.83671 A5 1.83459 -0.00007 -0.00198 0.00409 0.00212 1.83671 A6 1.92090 -0.00419 -0.00050 -0.06135 -0.06218 1.85872 A7 2.15856 0.00369 0.00380 0.00190 0.00538 2.16393 A8 1.86493 0.00065 0.00008 0.01601 0.01594 1.88086 A9 1.86493 0.00065 0.00008 0.01601 0.01594 1.88086 A10 1.82341 -0.00073 -0.00192 0.01345 0.01126 1.83467 A11 1.82341 -0.00073 -0.00192 0.01345 0.01126 1.83467 A12 1.92283 -0.00466 -0.00037 -0.07578 -0.07604 1.84679 A13 2.02856 -0.01610 -0.00149 -0.05863 -0.06012 1.96844 A14 2.21479 -0.00135 0.00221 -0.01691 -0.01470 2.20009 A15 2.03984 0.01745 -0.00072 0.07554 0.07482 2.11466 A16 2.06671 -0.00256 -0.00159 -0.01523 -0.01682 2.04989 A17 2.13252 0.00436 0.00215 0.02589 0.02804 2.16056 A18 2.08396 -0.00180 -0.00056 -0.01066 -0.01122 2.07274 A19 1.84041 0.00074 -0.00424 -0.01314 -0.01738 1.82303 A20 1.97412 -0.00210 0.00378 -0.02197 -0.01803 1.95609 A21 1.97412 -0.00210 0.00378 -0.02197 -0.01803 1.95609 A22 1.89340 -0.00081 -0.00014 0.00603 0.00531 1.89871 A23 1.89340 -0.00081 -0.00014 0.00603 0.00531 1.89871 A24 1.88527 0.00493 -0.00321 0.04513 0.04164 1.92691 A25 1.91631 0.00107 0.00032 0.00533 0.00561 1.92192 A26 1.93433 0.00226 0.00131 0.01381 0.01501 1.94934 A27 1.93433 0.00226 0.00131 0.01381 0.01501 1.94934 A28 1.89316 -0.00187 -0.00097 -0.01208 -0.01308 1.88008 A29 1.89316 -0.00187 -0.00097 -0.01208 -0.01308 1.88008 A30 1.89150 -0.00205 -0.00105 -0.01006 -0.01128 1.88022 A31 1.91380 0.00026 0.00024 0.00306 0.00317 1.91697 A32 1.92401 0.00363 0.00108 0.01791 0.01886 1.94288 A33 1.90345 0.00521 -0.00156 0.03167 0.02983 1.93329 A34 1.89799 -0.00297 -0.00066 -0.02420 -0.02483 1.87316 A35 1.88809 -0.00145 -0.00103 0.00199 0.00068 1.88877 A36 1.93608 -0.00479 0.00191 -0.03072 -0.02906 1.90702 A37 1.91380 0.00026 0.00024 0.00306 0.00317 1.91697 A38 1.90345 0.00521 -0.00156 0.03167 0.02983 1.93329 A39 1.92401 0.00363 0.00108 0.01791 0.01886 1.94288 A40 1.88809 -0.00145 -0.00103 0.00199 0.00068 1.88877 A41 1.89799 -0.00297 -0.00066 -0.02420 -0.02483 1.87316 A42 1.93608 -0.00479 0.00191 -0.03072 -0.02906 1.90702 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.11257 0.00238 0.00017 0.03589 0.03616 2.14872 D3 -2.11257 -0.00238 -0.00017 -0.03589 -0.03616 -2.14872 D4 -2.13344 -0.00113 -0.00155 -0.02137 -0.02285 -2.15629 D5 -0.02088 0.00125 -0.00138 0.01452 0.01331 -0.00757 D6 2.03717 -0.00350 -0.00173 -0.05725 -0.05900 1.97817 D7 2.13344 0.00113 0.00155 0.02137 0.02285 2.15629 D8 -2.03717 0.00350 0.00173 0.05725 0.05900 -1.97817 D9 0.02088 -0.00125 0.00138 -0.01452 -0.01331 0.00757 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.07522 -0.00166 -0.00061 -0.01298 -0.01372 -1.08893 D12 1.07522 0.00166 0.00061 0.01298 0.01372 1.08893 D13 -1.01373 0.00238 0.00123 0.03267 0.03387 -0.97987 D14 1.05264 0.00072 0.00061 0.01970 0.02015 1.07279 D15 -3.08011 0.00404 0.00184 0.04565 0.04758 -3.03253 D16 1.01373 -0.00238 -0.00123 -0.03267 -0.03387 0.97987 D17 3.08011 -0.00404 -0.00184 -0.04565 -0.04758 3.03253 D18 -1.05264 -0.00072 -0.00061 -0.01970 -0.02015 -1.07279 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 1.01009 -0.00289 -0.00107 -0.03659 -0.03767 0.97242 D22 -2.13150 -0.00289 -0.00107 -0.03659 -0.03767 -2.16917 D23 -1.01009 0.00289 0.00107 0.03659 0.03767 -0.97242 D24 2.13150 0.00289 0.00107 0.03659 0.03767 2.16917 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D30 -1.05043 -0.00021 -0.00018 -0.00284 -0.00306 -1.05349 D31 1.05043 0.00021 0.00018 0.00284 0.00306 1.05349 D32 1.02194 0.00249 -0.00200 0.03009 0.02799 1.04993 D33 3.11310 0.00228 -0.00218 0.02725 0.02493 3.13803 D34 -1.06922 0.00269 -0.00182 0.03293 0.03105 -1.03818 D35 -1.02194 -0.00249 0.00200 -0.03009 -0.02799 -1.04993 D36 1.06922 -0.00269 0.00182 -0.03293 -0.03105 1.03818 D37 -3.11310 -0.00228 0.00218 -0.02725 -0.02493 -3.13803 D38 -3.08680 0.00116 0.00265 0.02251 0.02517 -3.06163 D39 -0.99773 -0.00008 0.00265 0.00569 0.00820 -0.98952 D40 1.13188 -0.00032 0.00472 -0.00043 0.00420 1.13608 D41 -1.05148 0.00032 -0.00040 -0.00276 -0.00321 -1.05470 D42 1.03759 -0.00093 -0.00040 -0.01958 -0.02018 1.01741 D43 -3.11599 -0.00116 0.00167 -0.02570 -0.02418 -3.14017 D44 0.99760 0.00161 -0.00249 0.03223 0.03003 1.02763 D45 3.08668 0.00037 -0.00249 0.01542 0.01307 3.09974 D46 -1.06690 0.00014 -0.00043 0.00929 0.00907 -1.05784 D47 3.08680 -0.00116 -0.00265 -0.02251 -0.02517 3.06163 D48 -1.13188 0.00032 -0.00472 0.00043 -0.00420 -1.13608 D49 0.99773 0.00008 -0.00265 -0.00569 -0.00820 0.98952 D50 1.05148 -0.00032 0.00040 0.00276 0.00321 1.05470 D51 3.11599 0.00116 -0.00167 0.02570 0.02418 3.14017 D52 -1.03759 0.00093 0.00040 0.01958 0.02018 -1.01741 D53 -0.99760 -0.00161 0.00249 -0.03223 -0.03003 -1.02763 D54 1.06690 -0.00014 0.00043 -0.00929 -0.00907 1.05784 D55 -3.08668 -0.00037 0.00249 -0.01542 -0.01307 -3.09974 Item Value Threshold Converged? Maximum Force 0.046012 0.000450 NO RMS Force 0.006211 0.000300 NO Maximum Displacement 0.126608 0.001800 NO RMS Displacement 0.036153 0.001200 NO Predicted change in Energy=-8.429650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301382 -0.000000 0.157399 2 6 0 0.200470 -0.000000 1.727506 3 6 0 1.409982 0.000000 2.661034 4 7 0 1.061409 0.000000 3.973043 5 1 0 1.804298 0.000000 4.649702 6 1 0 0.110034 0.000000 4.298999 7 8 0 2.557772 0.000000 2.325780 8 1 0 -0.390501 0.874992 2.024921 9 1 0 -0.390501 -0.874992 2.024921 10 6 0 1.618421 -0.000000 -0.693908 11 6 0 1.129327 -0.000000 -2.161973 12 1 0 1.986643 -0.000000 -2.844984 13 1 0 0.522378 -0.886760 -2.387472 14 1 0 0.522378 0.886760 -2.387472 15 6 0 2.465513 1.267583 -0.452099 16 1 0 3.333919 1.268860 -1.123448 17 1 0 1.889042 2.179083 -0.661187 18 1 0 2.829224 1.299578 0.576236 19 6 0 2.465513 -1.267583 -0.452099 20 1 0 3.333919 -1.268860 -1.123448 21 1 0 2.829224 -1.299578 0.576236 22 1 0 1.889042 -2.179083 -0.661187 23 1 0 -0.260141 0.877862 -0.180927 24 1 0 -0.260140 -0.877863 -0.180927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573347 0.000000 3 C 2.738099 1.527873 0.000000 4 N 3.890602 2.404923 1.357524 0.000000 5 H 4.737040 3.333391 2.027384 1.004864 0.000000 6 H 4.146018 2.573083 2.091122 1.005665 1.730180 7 O 3.129404 2.432037 1.195749 2.225438 2.443018 8 H 2.175305 1.096956 2.100474 2.582409 3.531605 9 H 2.175305 1.096956 2.100474 2.582409 3.531605 10 C 1.568220 2.806035 3.361411 4.700074 5.346842 11 C 2.462717 3.998853 4.831166 6.135392 6.845035 12 H 3.443023 4.908979 5.536133 6.880520 7.496904 13 H 2.703988 4.221731 5.202077 6.444614 7.207738 14 H 2.703988 4.221731 5.202077 6.444614 7.207738 15 C 2.581030 3.389376 3.523140 4.812500 5.298335 16 H 3.528010 4.422267 4.431009 5.722633 6.105654 17 H 2.817649 3.647674 4.001881 5.187433 5.741178 18 H 2.873032 3.150346 2.837171 4.043807 4.396875 19 C 2.581030 3.389376 3.523140 4.812500 5.298335 20 H 3.528010 4.422267 4.431009 5.722633 6.105654 21 H 2.873032 3.150346 2.837171 4.043807 4.396875 22 H 2.817649 3.647674 4.001881 5.187433 5.741178 23 H 1.095634 2.150562 3.411260 4.446639 5.326117 24 H 1.095634 2.150562 3.411260 4.446639 5.326117 6 7 8 9 10 6 H 0.000000 7 O 3.144044 0.000000 8 H 2.487484 3.090055 0.000000 9 H 2.487484 3.090055 1.749984 0.000000 10 C 5.215779 3.162419 3.491906 3.491906 0.000000 11 C 6.540880 4.709606 4.539336 4.539336 1.547394 12 H 7.386349 5.202210 5.489299 5.489299 2.182364 13 H 6.757608 5.209983 4.838009 4.505852 2.203591 14 H 6.757608 5.209983 4.505852 4.838009 2.203591 15 C 5.452337 3.054815 3.800865 4.345466 1.543633 16 H 6.434778 3.756273 4.892715 5.327254 2.176567 17 H 5.702343 3.757336 3.756613 4.662495 2.196066 18 H 4.789767 2.196246 3.556065 4.146574 2.183624 19 C 5.452337 3.054815 4.345466 3.800865 1.543633 20 H 6.434778 3.756273 5.327254 4.892715 2.176567 21 H 4.789767 2.196246 4.146574 3.556065 2.183624 22 H 5.702343 3.757336 4.662495 3.756613 2.196066 23 H 4.580110 3.872319 2.209698 2.820506 2.136068 24 H 4.580110 3.872319 2.820506 2.209698 2.136068 11 12 13 14 15 11 C 0.000000 12 H 1.096127 0.000000 13 H 1.097989 1.771929 0.000000 14 H 1.097989 1.771929 1.773520 0.000000 15 C 2.513131 2.749905 3.487497 2.768839 0.000000 16 H 2.747502 2.527616 3.761545 3.106207 1.097652 17 H 2.752804 3.086567 3.774549 2.553023 1.098575 18 H 3.475103 3.755475 4.345708 3.778296 1.091230 19 C 2.513131 2.749905 2.768839 3.487497 2.535166 20 H 2.747502 2.527616 3.106207 3.761545 2.763762 21 H 3.475103 3.755475 3.778296 4.345708 2.789279 22 H 2.752804 3.086567 2.553023 3.774549 3.500792 23 H 2.574064 3.593867 2.931735 2.341208 2.766695 24 H 2.574064 3.593867 2.341208 2.931735 3.479319 16 17 18 19 20 16 H 0.000000 17 H 1.769141 0.000000 18 H 1.773297 1.785689 0.000000 19 C 2.763762 3.500792 2.789279 0.000000 20 H 2.537720 3.766917 3.120980 1.097652 0.000000 21 H 3.120980 3.810018 2.599156 1.091230 1.773297 22 H 3.766917 4.358165 3.810018 1.098575 1.769141 23 H 3.736106 2.557891 3.208631 3.479319 4.291157 24 H 4.291157 3.767565 3.854701 2.766695 3.736106 21 22 23 24 21 H 0.000000 22 H 1.785689 0.000000 23 H 3.854701 3.767565 0.000000 24 H 3.208631 2.557891 1.755725 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 0.247991 -1.276621 0.000000 2 6 0 -1.289507 -0.942675 -0.000000 3 6 0 -1.855176 0.476626 -0.000000 4 7 0 -3.212470 0.501579 -0.000000 5 1 0 -3.659220 1.401671 -0.000000 6 1 0 -3.787051 -0.323780 -0.000000 7 8 0 -1.217739 1.488304 -0.000000 8 1 0 -1.737716 -1.429307 -0.874992 9 1 0 -1.737716 -1.429307 0.874992 10 6 0 1.428115 -0.243849 0.000000 11 6 0 2.705538 -1.117130 0.000000 12 1 0 3.597641 -0.480225 0.000000 13 1 0 2.755772 -1.762663 0.886760 14 1 0 2.755772 -1.762663 -0.886760 15 6 0 1.428115 0.637080 -1.267583 16 1 0 2.312048 1.287850 -1.268860 17 1 0 1.470934 0.025359 -2.179083 18 1 0 0.539116 1.269092 -1.299578 19 6 0 1.428115 0.637080 1.267583 20 1 0 2.312048 1.287850 1.268860 21 1 0 0.539116 1.269092 1.299578 22 1 0 1.470934 0.025359 2.179083 23 1 0 0.419186 -1.909443 -0.877862 24 1 0 0.419186 -1.909443 0.877862 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0087185 0.9285397 0.8517881 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 486.4816958716 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= 2.89D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514814/Gau-18797.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000000 0.000000 0.007207 Ang= 0.83 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) = -405.761548144 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0094 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 0.005556358 0.000000000 0.002114079 2 6 -0.000425938 -0.000000000 -0.005931317 3 6 -0.036936816 -0.000000000 -0.002400825 4 7 -0.004482507 0.000000000 0.010850104 5 1 0.002922482 0.000000000 0.003934295 6 1 -0.002297361 -0.000000000 0.000481051 7 8 0.046864222 0.000000000 -0.008720589 8 1 -0.002041924 -0.000724528 0.000549159 9 1 -0.002041924 0.000724528 0.000549159 10 6 -0.004527594 0.000000000 0.004691243 11 6 0.002745879 0.000000000 0.000016808 12 1 -0.000024226 -0.000000000 -0.000849685 13 1 0.000501671 0.000139569 0.000278048 14 1 0.000501671 -0.000139569 0.000278048 15 6 -0.000522680 -0.001892796 -0.001422490 16 1 0.000119572 0.000501643 -0.000066950 17 1 -0.000459349 -0.000413033 0.000310504 18 1 -0.000050208 0.000883809 -0.001266986 19 6 -0.000522680 0.001892796 -0.001422490 20 1 0.000119572 -0.000501643 -0.000066950 21 1 -0.000050208 -0.000883809 -0.001266986 22 1 -0.000459349 0.000413033 0.000310504 23 1 -0.002244332 -0.000735575 -0.000473867 24 1 -0.002244332 0.000735575 -0.000473867 ------------------------------------------------------------------- Cartesian Forces: Max 0.046864222 RMS 0.007427001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047430796 RMS 0.004886588 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.06D-03 DEPred=-8.43D-03 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 1.4270D+00 9.0460D-01 Trust test= 7.19D-01 RLast= 3.02D-01 DXMaxT set to 9.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01313 0.02304 0.02842 0.03120 Eigenvalues --- 0.03120 0.04122 0.04404 0.04929 0.05242 Eigenvalues --- 0.05315 0.05356 0.05393 0.05435 0.05496 Eigenvalues --- 0.05609 0.05726 0.10613 0.11039 0.13647 Eigenvalues --- 0.13871 0.13957 0.15272 0.15613 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16060 0.16378 0.22438 Eigenvalues --- 0.23209 0.24723 0.28202 0.28455 0.28519 Eigenvalues --- 0.28519 0.28529 0.29487 0.34269 0.34808 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35029 0.37209 0.37892 0.58359 0.60625 Eigenvalues --- 2.96189 RFO step: Lambda=-4.72267658D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.18384. Iteration 1 RMS(Cart)= 0.02420365 RMS(Int)= 0.00040156 Iteration 2 RMS(Cart)= 0.00044511 RMS(Int)= 0.00002966 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002966 ClnCor: largest displacement from symmetrization is 8.54D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97319 -0.00079 0.00041 -0.01107 -0.01066 2.96254 R2 2.96351 -0.00195 0.00786 -0.01962 -0.01176 2.95174 R3 2.07045 0.00071 -0.00001 0.00189 0.00188 2.07233 R4 2.07045 0.00071 -0.00001 0.00189 0.00188 2.07233 R5 2.88726 0.00734 -0.00015 0.01423 0.01409 2.90135 R6 2.07295 0.00067 -0.00058 0.00303 0.00245 2.07540 R7 2.07295 0.00067 -0.00058 0.00303 0.00245 2.07540 R8 2.56535 0.01574 -0.01313 0.04714 0.03401 2.59935 R9 2.25964 0.04743 0.01983 0.06321 0.08304 2.34268 R10 1.89892 0.00481 0.00251 0.00236 0.00486 1.90378 R11 1.90043 0.00233 0.00356 -0.00508 -0.00152 1.89891 R12 2.92415 -0.00091 -0.00195 0.00164 -0.00031 2.92384 R13 2.91704 -0.00164 -0.00521 0.00312 -0.00209 2.91496 R14 2.91704 -0.00164 -0.00521 0.00312 -0.00209 2.91496 R15 2.07138 0.00051 -0.00066 0.00279 0.00213 2.07351 R16 2.07490 -0.00045 -0.00030 -0.00003 -0.00033 2.07457 R17 2.07490 -0.00045 -0.00030 -0.00003 -0.00033 2.07457 R18 2.07426 0.00014 -0.00038 0.00147 0.00108 2.07534 R19 2.07601 -0.00016 -0.00064 0.00088 0.00024 2.07624 R20 2.06213 -0.00119 -0.00693 0.01222 0.00529 2.06741 R21 2.07426 0.00014 -0.00038 0.00147 0.00108 2.07534 R22 2.06213 -0.00119 -0.00693 0.01222 0.00529 2.06741 R23 2.07601 -0.00016 -0.00064 0.00088 0.00024 2.07624 A1 2.20881 0.00452 0.00244 -0.00719 -0.00477 2.20403 A2 1.84968 -0.00166 -0.00522 0.01150 0.00627 1.85595 A3 1.84968 -0.00166 -0.00522 0.01150 0.00627 1.85595 A4 1.83671 -0.00062 -0.00039 0.00972 0.00933 1.84604 A5 1.83671 -0.00062 -0.00039 0.00972 0.00933 1.84604 A6 1.85872 -0.00061 0.01143 -0.04609 -0.03461 1.82411 A7 2.16393 0.00800 -0.00099 0.00091 -0.00007 2.16387 A8 1.88086 -0.00216 -0.00293 0.00900 0.00607 1.88693 A9 1.88086 -0.00216 -0.00293 0.00900 0.00607 1.88693 A10 1.83467 -0.00214 -0.00207 0.00923 0.00718 1.84185 A11 1.83467 -0.00214 -0.00207 0.00923 0.00718 1.84185 A12 1.84679 -0.00036 0.01398 -0.04791 -0.03393 1.81286 A13 1.96844 -0.00481 0.01105 -0.03364 -0.02258 1.94586 A14 2.20009 0.00779 0.00270 0.00574 0.00844 2.20853 A15 2.11466 -0.00298 -0.01375 0.02790 0.01414 2.12880 A16 2.04989 0.00137 0.00309 -0.00187 0.00122 2.05111 A17 2.16056 -0.00096 -0.00515 0.00892 0.00377 2.16433 A18 2.07274 -0.00041 0.00206 -0.00705 -0.00499 2.06775 A19 1.82303 0.00175 0.00320 -0.00047 0.00280 1.82583 A20 1.95609 -0.00026 0.00331 0.00441 0.00765 1.96375 A21 1.95609 -0.00026 0.00331 0.00441 0.00765 1.96375 A22 1.89871 -0.00161 -0.00098 -0.01084 -0.01172 1.88700 A23 1.89871 -0.00161 -0.00098 -0.01084 -0.01172 1.88700 A24 1.92691 0.00183 -0.00766 0.01136 0.00356 1.93047 A25 1.92192 0.00109 -0.00103 0.00782 0.00678 1.92870 A26 1.94934 -0.00048 -0.00276 0.00495 0.00220 1.95154 A27 1.94934 -0.00048 -0.00276 0.00495 0.00220 1.95154 A28 1.88008 -0.00031 0.00240 -0.00783 -0.00543 1.87465 A29 1.88008 -0.00031 0.00240 -0.00783 -0.00543 1.87465 A30 1.88022 0.00047 0.00207 -0.00317 -0.00108 1.87914 A31 1.91697 0.00064 -0.00058 0.00460 0.00402 1.92099 A32 1.94288 -0.00123 -0.00347 0.00460 0.00115 1.94403 A33 1.93329 0.00148 -0.00548 0.01251 0.00706 1.94034 A34 1.87316 0.00011 0.00456 -0.01002 -0.00546 1.86770 A35 1.88877 -0.00066 -0.00013 -0.00360 -0.00370 1.88507 A36 1.90702 -0.00038 0.00534 -0.00908 -0.00370 1.90333 A37 1.91697 0.00064 -0.00058 0.00460 0.00402 1.92099 A38 1.93329 0.00148 -0.00548 0.01251 0.00706 1.94034 A39 1.94288 -0.00123 -0.00347 0.00460 0.00115 1.94403 A40 1.88877 -0.00066 -0.00013 -0.00360 -0.00370 1.88507 A41 1.87316 0.00011 0.00456 -0.01002 -0.00546 1.86770 A42 1.90702 -0.00038 0.00534 -0.00908 -0.00370 1.90333 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 2.14872 0.00127 -0.00665 0.02335 0.01670 2.16542 D3 -2.14872 -0.00127 0.00665 -0.02335 -0.01670 -2.16542 D4 -2.15629 -0.00106 0.00420 -0.02099 -0.01680 -2.17309 D5 -0.00757 0.00021 -0.00245 0.00236 -0.00010 -0.00767 D6 1.97817 -0.00233 0.01085 -0.04434 -0.03349 1.94468 D7 2.15629 0.00106 -0.00420 0.02099 0.01680 2.17309 D8 -1.97817 0.00233 -0.01085 0.04434 0.03349 -1.94468 D9 0.00757 -0.00021 0.00245 -0.00236 0.00010 0.00767 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.08893 -0.00101 0.00252 -0.01097 -0.00845 -1.09738 D12 1.08893 0.00101 -0.00252 0.01097 0.00845 1.09738 D13 -0.97987 0.00059 -0.00623 0.02171 0.01549 -0.96438 D14 1.07279 -0.00042 -0.00370 0.01074 0.00705 1.07984 D15 -3.03253 0.00160 -0.00875 0.03267 0.02394 -3.00859 D16 0.97987 -0.00059 0.00623 -0.02171 -0.01549 0.96438 D17 3.03253 -0.00160 0.00875 -0.03267 -0.02394 3.00859 D18 -1.07279 0.00042 0.00370 -0.01074 -0.00705 -1.07984 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.97242 -0.00105 0.00692 -0.02291 -0.01599 0.95644 D22 -2.16917 -0.00105 0.00692 -0.02291 -0.01599 -2.18516 D23 -0.97242 0.00105 -0.00692 0.02291 0.01599 -0.95644 D24 2.16917 0.00105 -0.00692 0.02291 0.01599 2.18516 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -1.05349 0.00003 0.00056 -0.00142 -0.00085 -1.05434 D31 1.05349 -0.00003 -0.00056 0.00142 0.00085 1.05434 D32 1.04993 0.00016 -0.00515 0.00045 -0.00464 1.04529 D33 3.13803 0.00019 -0.00458 -0.00097 -0.00549 3.13254 D34 -1.03818 0.00012 -0.00571 0.00188 -0.00378 -1.04196 D35 -1.04993 -0.00016 0.00515 -0.00045 0.00464 -1.04529 D36 1.03818 -0.00012 0.00571 -0.00188 0.00378 1.04196 D37 -3.13803 -0.00019 0.00458 0.00097 0.00549 -3.13254 D38 -3.06163 0.00031 -0.00463 0.05350 0.04889 -3.01274 D39 -0.98952 0.00010 -0.00151 0.04689 0.04542 -0.94411 D40 1.13608 -0.00021 -0.00077 0.04717 0.04642 1.18250 D41 -1.05470 0.00131 0.00059 0.04885 0.04945 -1.00524 D42 1.01741 0.00110 0.00371 0.04224 0.04598 1.06339 D43 -3.14017 0.00079 0.00445 0.04252 0.04698 -3.09319 D44 1.02763 -0.00055 -0.00552 0.03570 0.03012 1.05776 D45 3.09974 -0.00076 -0.00240 0.02909 0.02665 3.12639 D46 -1.05784 -0.00107 -0.00167 0.02936 0.02765 -1.03019 D47 3.06163 -0.00031 0.00463 -0.05350 -0.04889 3.01274 D48 -1.13608 0.00021 0.00077 -0.04717 -0.04642 -1.18250 D49 0.98952 -0.00010 0.00151 -0.04689 -0.04542 0.94411 D50 1.05470 -0.00131 -0.00059 -0.04885 -0.04945 1.00524 D51 3.14017 -0.00079 -0.00445 -0.04252 -0.04698 3.09319 D52 -1.01741 -0.00110 -0.00371 -0.04224 -0.04598 -1.06339 D53 -1.02763 0.00055 0.00552 -0.03570 -0.03012 -1.05776 D54 1.05784 0.00107 0.00167 -0.02936 -0.02765 1.03019 D55 -3.09974 0.00076 0.00240 -0.02909 -0.02665 -3.12639 Item Value Threshold Converged? Maximum Force 0.047431 0.000450 NO RMS Force 0.004887 0.000300 NO Maximum Displacement 0.107187 0.001800 NO RMS Displacement 0.024205 0.001200 NO Predicted change in Energy=-2.791662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303071 -0.000000 0.160285 2 6 0 0.205162 -0.000000 1.724932 3 6 0 1.422224 0.000000 2.660878 4 7 0 1.041423 0.000000 3.982636 5 1 0 1.771079 0.000000 4.677280 6 1 0 0.085395 0.000000 4.292071 7 8 0 2.614493 0.000000 2.321265 8 1 0 -0.399769 0.864663 2.029191 9 1 0 -0.399769 -0.864663 2.029191 10 6 0 1.617492 -0.000000 -0.683592 11 6 0 1.137090 -0.000000 -2.154351 12 1 0 1.994673 -0.000000 -2.838839 13 1 0 0.532017 -0.886272 -2.385887 14 1 0 0.532017 0.886272 -2.385887 15 6 0 2.465524 1.268240 -0.455991 16 1 0 3.307698 1.289813 -1.160531 17 1 0 1.877507 2.179903 -0.629908 18 1 0 2.872962 1.294265 0.559004 19 6 0 2.465524 -1.268240 -0.455991 20 1 0 3.307698 -1.289813 -1.160531 21 1 0 2.872962 -1.294265 0.559004 22 1 0 1.877507 -2.179904 -0.629908 23 1 0 -0.272687 0.867175 -0.184837 24 1 0 -0.272687 -0.867176 -0.184837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567708 0.000000 3 C 2.739611 1.535329 0.000000 4 N 3.893011 2.407605 1.375519 0.000000 5 H 4.749557 3.341923 2.046357 1.007436 0.000000 6 H 4.137516 2.569931 2.109005 1.004859 1.729138 7 O 3.164254 2.482033 1.239695 2.287947 2.502430 8 H 2.175876 1.098252 2.113369 2.576941 3.531656 9 H 2.175876 1.098252 2.113369 2.576941 3.531656 10 C 1.561995 2.792071 3.350166 4.701653 5.363071 11 C 2.460310 3.989652 4.823664 6.137732 6.860985 12 H 3.443292 4.902077 5.529429 6.887758 7.519444 13 H 2.705713 4.217955 5.200749 6.450043 7.225585 14 H 2.705713 4.217955 5.200749 6.450043 7.225585 15 C 2.581556 3.387344 3.523036 4.830933 5.333025 16 H 3.526465 4.428910 4.452168 5.766436 6.172913 17 H 2.802719 3.618562 3.973480 5.169776 5.738428 18 H 2.904899 3.186168 2.863152 4.092788 4.455274 19 C 2.581556 3.387344 3.523036 4.830933 5.333025 20 H 3.526465 4.428910 4.452168 5.766436 6.172913 21 H 2.904899 3.186168 2.863152 4.092788 4.455274 22 H 2.802719 3.618562 3.973480 5.169776 5.738428 23 H 1.096631 2.151175 3.423859 4.454965 5.345012 24 H 1.096631 2.151175 3.423859 4.454965 5.345012 6 7 8 9 10 6 H 0.000000 7 O 3.206309 0.000000 8 H 2.470557 3.149400 0.000000 9 H 2.470557 3.149400 1.729326 0.000000 10 C 5.206202 3.165939 3.489437 3.489437 0.000000 11 C 6.531647 4.713157 4.540000 4.540000 1.547229 12 H 7.382088 5.197196 5.493515 5.493515 2.188003 13 H 6.751301 5.222974 4.840136 4.512384 2.204891 14 H 6.751301 5.222974 4.512384 4.840136 2.204891 15 C 5.460544 3.056759 3.814303 4.351472 1.542528 16 H 6.463569 3.777175 4.909215 5.344287 2.178965 17 H 5.673582 3.742265 3.739873 4.639632 2.196012 18 H 4.835436 2.201702 3.613416 4.187265 2.189834 19 C 5.460544 3.056759 4.351472 3.814303 1.542528 20 H 6.463569 3.777175 5.344287 4.909215 2.178965 21 H 4.835436 2.201702 4.187265 3.613416 2.189834 22 H 5.673582 3.742265 4.639632 3.739873 2.196012 23 H 4.574158 3.920248 2.217674 2.813776 2.138580 24 H 4.574158 3.920248 2.813776 2.217674 2.138580 11 12 13 14 15 11 C 0.000000 12 H 1.097257 0.000000 13 H 1.097816 1.769182 0.000000 14 H 1.097816 1.769182 1.772544 0.000000 15 C 2.501518 2.740091 3.479205 2.758414 0.000000 16 H 2.713454 2.490858 3.733798 3.060841 1.098225 17 H 2.761181 3.105653 3.780904 2.562672 1.098700 18 H 3.471407 3.740568 4.348235 3.784028 1.094029 19 C 2.501518 2.740091 2.758414 3.479205 2.536480 20 H 2.713454 2.490858 3.060841 3.733798 2.783751 21 H 3.471407 3.740568 3.784028 4.348235 2.786154 22 H 2.761181 3.105653 2.562672 3.780904 3.502243 23 H 2.572634 3.596754 2.926900 2.343615 2.780679 24 H 2.572634 3.596754 2.343615 2.926900 3.483005 16 17 18 19 20 16 H 0.000000 17 H 1.766145 0.000000 18 H 1.773645 1.785721 0.000000 19 C 2.783751 3.502243 2.786154 0.000000 20 H 2.579627 3.790243 3.134207 1.098225 0.000000 21 H 3.134207 3.804509 2.588529 1.094029 1.773645 22 H 3.790243 4.359807 3.804509 1.098700 1.766145 23 H 3.734937 2.558256 3.260493 3.483005 4.292288 24 H 4.292288 3.755810 3.888474 2.780679 3.734937 21 22 23 24 21 H 0.000000 22 H 1.785721 0.000000 23 H 3.888474 3.755810 0.000000 24 H 3.260493 2.558256 1.734351 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 0.265433 -1.275855 -0.000000 2 6 0 -1.271114 -0.964841 0.000000 3 6 0 -1.859592 0.453231 0.000000 4 7 0 -3.234881 0.428063 0.000000 5 1 0 -3.716645 1.312840 0.000000 6 1 0 -3.781554 -0.415079 0.000000 7 8 0 -1.222535 1.516716 0.000000 8 1 0 -1.721780 -1.470227 -0.864663 9 1 0 -1.721780 -1.470227 0.864663 10 6 0 1.421181 -0.225105 -0.000000 11 6 0 2.717143 -1.070326 -0.000000 12 1 0 3.600532 -0.419484 -0.000000 13 1 0 2.783923 -1.714736 0.886272 14 1 0 2.783923 -1.714736 -0.886272 15 6 0 1.421181 0.652939 -1.268240 16 1 0 2.319942 1.283701 -1.289813 17 1 0 1.436732 0.039938 -2.179904 18 1 0 0.546491 1.309551 -1.294265 19 6 0 1.421181 0.652939 1.268240 20 1 0 2.319942 1.283701 1.289813 21 1 0 0.546491 1.309551 1.294265 22 1 0 1.436732 0.039938 2.179904 23 1 0 0.449515 -1.921394 -0.867175 24 1 0 0.449515 -1.921394 0.867175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9696878 0.9282383 0.8485266 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 484.6271720978 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= 2.96D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514814/Gau-18797.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000000 0.000000 -0.007397 Ang= -0.85 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) = -405.762629952 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0100 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 0.001028061 0.000000000 0.000331486 2 6 0.001896612 -0.000000000 -0.002657165 3 6 0.013555688 0.000000000 -0.007279035 4 7 0.010787507 0.000000000 -0.005755760 5 1 0.001536091 0.000000000 0.002220731 6 1 -0.003217387 -0.000000000 -0.000831400 7 8 -0.024726989 -0.000000000 0.015110590 8 1 0.000869178 0.000783366 -0.000011984 9 1 0.000869178 -0.000783366 -0.000011984 10 6 -0.002282485 -0.000000000 0.000239657 11 6 0.001555006 -0.000000000 -0.001905454 12 1 -0.000112099 0.000000000 0.000370569 13 1 0.000137396 -0.000044302 0.000521285 14 1 0.000137396 0.000044302 0.000521285 15 6 0.001314038 -0.000268927 0.001172136 16 1 -0.000224402 -0.000266109 0.000084660 17 1 -0.000728270 -0.000598345 0.000254892 18 1 -0.001350033 0.000438597 -0.002505176 19 6 0.001314038 0.000268927 0.001172136 20 1 -0.000224402 0.000266109 0.000084660 21 1 -0.001350033 -0.000438597 -0.002505176 22 1 -0.000728270 0.000598345 0.000254892 23 1 -0.000027909 0.000932177 0.000562078 24 1 -0.000027909 -0.000932177 0.000562078 ------------------------------------------------------------------- Cartesian Forces: Max 0.024726989 RMS 0.004246574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027918856 RMS 0.003261341 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.08D-03 DEPred=-2.79D-03 R= 3.88D-01 Trust test= 3.88D-01 RLast= 2.26D-01 DXMaxT set to 9.05D-01 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00245 0.01316 0.02270 0.02778 0.03120 Eigenvalues --- 0.03120 0.04065 0.04376 0.04833 0.05283 Eigenvalues --- 0.05347 0.05363 0.05412 0.05433 0.05448 Eigenvalues --- 0.05568 0.05687 0.10671 0.11086 0.13667 Eigenvalues --- 0.13911 0.13991 0.14938 0.15628 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16241 0.16399 0.21847 Eigenvalues --- 0.23581 0.26242 0.27822 0.28332 0.28519 Eigenvalues --- 0.28522 0.28542 0.30411 0.34547 0.34809 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34833 Eigenvalues --- 0.36141 0.37240 0.38162 0.54919 0.85631 Eigenvalues --- 2.96007 RFO step: Lambda=-5.33632552D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.37654. Iteration 1 RMS(Cart)= 0.02154994 RMS(Int)= 0.00035154 Iteration 2 RMS(Cart)= 0.00036875 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001021 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96254 0.00069 0.00401 -0.00806 -0.00404 2.95849 R2 2.95174 -0.00094 0.00443 -0.00625 -0.00182 2.94992 R3 2.07233 0.00057 -0.00071 0.00177 0.00106 2.07339 R4 2.07233 0.00057 -0.00071 0.00177 0.00106 2.07339 R5 2.90135 0.00049 -0.00531 0.00551 0.00020 2.90155 R6 2.07540 0.00013 -0.00092 0.00118 0.00026 2.07565 R7 2.07540 0.00013 -0.00092 0.00118 0.00026 2.07565 R8 2.59935 -0.00672 -0.01280 0.00755 -0.00526 2.59410 R9 2.34268 -0.02792 -0.03127 -0.00035 -0.03162 2.31106 R10 1.90378 0.00265 -0.00183 0.00753 0.00570 1.90948 R11 1.89891 0.00280 0.00057 0.00495 0.00553 1.90443 R12 2.92384 -0.00006 0.00012 -0.00085 -0.00074 2.92310 R13 2.91496 -0.00126 0.00079 -0.00581 -0.00502 2.90994 R14 2.91496 -0.00126 0.00079 -0.00581 -0.00502 2.90994 R15 2.07351 -0.00032 -0.00080 0.00028 -0.00052 2.07300 R16 2.07457 -0.00015 0.00012 -0.00055 -0.00042 2.07415 R17 2.07457 -0.00015 0.00012 -0.00055 -0.00042 2.07415 R18 2.07534 -0.00023 -0.00041 -0.00002 -0.00043 2.07491 R19 2.07624 -0.00015 -0.00009 -0.00054 -0.00063 2.07561 R20 2.06741 -0.00282 -0.00199 -0.00328 -0.00527 2.06214 R21 2.07534 -0.00023 -0.00041 -0.00002 -0.00043 2.07491 R22 2.06741 -0.00282 -0.00199 -0.00328 -0.00527 2.06214 R23 2.07624 -0.00015 -0.00009 -0.00054 -0.00063 2.07561 A1 2.20403 0.00580 0.00180 -0.00587 -0.00408 2.19995 A2 1.85595 -0.00221 -0.00236 -0.00101 -0.00337 1.85258 A3 1.85595 -0.00221 -0.00236 -0.00101 -0.00337 1.85258 A4 1.84604 -0.00150 -0.00351 0.00510 0.00157 1.84761 A5 1.84604 -0.00150 -0.00351 0.00510 0.00157 1.84761 A6 1.82411 0.00111 0.01303 -0.00197 0.01104 1.83515 A7 2.16387 0.00998 0.00003 0.00405 0.00410 2.16796 A8 1.88693 -0.00274 -0.00229 -0.00004 -0.00231 1.88462 A9 1.88693 -0.00274 -0.00229 -0.00004 -0.00231 1.88462 A10 1.84185 -0.00361 -0.00270 -0.00144 -0.00413 1.83772 A11 1.84185 -0.00361 -0.00270 -0.00144 -0.00413 1.83772 A12 1.81286 0.00172 0.01278 -0.00218 0.01059 1.82345 A13 1.94586 0.00408 0.00850 0.00511 0.01362 1.95947 A14 2.20853 0.00705 -0.00318 0.01260 0.00942 2.21796 A15 2.12880 -0.01113 -0.00532 -0.01772 -0.02304 2.10576 A16 2.05111 0.00182 -0.00046 0.00817 0.00771 2.05882 A17 2.16433 -0.00260 -0.00142 -0.00932 -0.01074 2.15358 A18 2.06775 0.00078 0.00188 0.00116 0.00304 2.07078 A19 1.82583 0.00136 -0.00105 0.01340 0.01234 1.83816 A20 1.96375 -0.00052 -0.00288 -0.00097 -0.00388 1.95987 A21 1.96375 -0.00052 -0.00288 -0.00097 -0.00388 1.95987 A22 1.88700 -0.00093 0.00441 -0.00380 0.00062 1.88761 A23 1.88700 -0.00093 0.00441 -0.00380 0.00062 1.88761 A24 1.93047 0.00145 -0.00134 -0.00328 -0.00458 1.92589 A25 1.92870 -0.00006 -0.00255 0.00301 0.00046 1.92916 A26 1.95154 -0.00058 -0.00083 -0.00235 -0.00318 1.94836 A27 1.95154 -0.00058 -0.00083 -0.00235 -0.00318 1.94836 A28 1.87465 0.00037 0.00204 0.00006 0.00211 1.87677 A29 1.87465 0.00037 0.00204 0.00006 0.00211 1.87677 A30 1.87914 0.00056 0.00041 0.00170 0.00210 1.88124 A31 1.92099 -0.00013 -0.00152 0.00288 0.00137 1.92236 A32 1.94403 -0.00138 -0.00043 -0.00569 -0.00613 1.93790 A33 1.94034 0.00067 -0.00266 0.00139 -0.00127 1.93908 A34 1.86770 0.00074 0.00205 0.00243 0.00448 1.87219 A35 1.88507 0.00009 0.00139 0.00146 0.00286 1.88793 A36 1.90333 0.00006 0.00139 -0.00225 -0.00088 1.90245 A37 1.92099 -0.00013 -0.00152 0.00288 0.00137 1.92236 A38 1.94034 0.00067 -0.00266 0.00139 -0.00127 1.93908 A39 1.94403 -0.00138 -0.00043 -0.00569 -0.00613 1.93790 A40 1.88507 0.00009 0.00139 0.00146 0.00286 1.88793 A41 1.86770 0.00074 0.00205 0.00243 0.00448 1.87219 A42 1.90333 0.00006 0.00139 -0.00225 -0.00088 1.90245 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.16542 0.00033 -0.00629 0.00128 -0.00501 2.16041 D3 -2.16542 -0.00033 0.00629 -0.00128 0.00501 -2.16041 D4 -2.17309 -0.00031 0.00632 -0.00154 0.00478 -2.16831 D5 -0.00767 0.00002 0.00004 -0.00026 -0.00023 -0.00790 D6 1.94468 -0.00065 0.01261 -0.00282 0.00979 1.95446 D7 2.17309 0.00031 -0.00632 0.00154 -0.00478 2.16831 D8 -1.94468 0.00065 -0.01261 0.00282 -0.00979 -1.95446 D9 0.00767 -0.00002 -0.00004 0.00026 0.00023 0.00790 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 -3.14159 D11 -1.09738 -0.00056 0.00318 0.00300 0.00618 -1.09121 D12 1.09738 0.00056 -0.00318 -0.00300 -0.00618 1.09121 D13 -0.96438 -0.00001 -0.00583 -0.00097 -0.00682 -0.97119 D14 1.07984 -0.00057 -0.00265 0.00203 -0.00064 1.07920 D15 -3.00859 0.00055 -0.00901 -0.00397 -0.01299 -3.02158 D16 0.96438 0.00001 0.00583 0.00097 0.00682 0.97119 D17 3.00859 -0.00055 0.00901 0.00397 0.01299 3.02158 D18 -1.07984 0.00057 0.00265 -0.00203 0.00064 -1.07920 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.95644 -0.00047 0.00602 -0.00178 0.00425 0.96069 D22 -2.18516 -0.00047 0.00602 -0.00178 0.00425 -2.18091 D23 -0.95644 0.00047 -0.00602 0.00178 -0.00425 -0.96069 D24 2.18516 0.00047 -0.00602 0.00178 -0.00425 2.18091 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.05434 0.00005 0.00032 0.00056 0.00088 -1.05346 D31 1.05434 -0.00005 -0.00032 -0.00056 -0.00088 1.05346 D32 1.04529 0.00034 0.00175 -0.00410 -0.00238 1.04290 D33 3.13254 0.00039 0.00207 -0.00354 -0.00150 3.13103 D34 -1.04196 0.00029 0.00142 -0.00467 -0.00326 -1.04522 D35 -1.04529 -0.00034 -0.00175 0.00410 0.00238 -1.04290 D36 1.04196 -0.00029 -0.00142 0.00467 0.00326 1.04522 D37 -3.13254 -0.00039 -0.00207 0.00354 0.00150 -3.13103 D38 -3.01274 -0.00011 -0.01841 -0.02471 -0.04312 -3.05586 D39 -0.94411 -0.00014 -0.01710 -0.02342 -0.04052 -0.98463 D40 1.18250 -0.00057 -0.01748 -0.02930 -0.04678 1.13573 D41 -1.00524 0.00069 -0.01862 -0.01127 -0.02989 -1.03514 D42 1.06339 0.00065 -0.01731 -0.00997 -0.02729 1.03610 D43 -3.09319 0.00023 -0.01769 -0.01586 -0.03354 -3.12673 D44 1.05776 -0.00018 -0.01134 -0.02005 -0.03139 1.02637 D45 3.12639 -0.00021 -0.01004 -0.01875 -0.02879 3.09761 D46 -1.03019 -0.00064 -0.01041 -0.02464 -0.03504 -1.06523 D47 3.01274 0.00011 0.01841 0.02471 0.04312 3.05586 D48 -1.18250 0.00057 0.01748 0.02930 0.04678 -1.13573 D49 0.94411 0.00014 0.01710 0.02342 0.04052 0.98463 D50 1.00524 -0.00069 0.01862 0.01127 0.02989 1.03514 D51 3.09319 -0.00023 0.01769 0.01586 0.03354 3.12673 D52 -1.06339 -0.00065 0.01731 0.00997 0.02729 -1.03610 D53 -1.05776 0.00018 0.01134 0.02005 0.03139 -1.02637 D54 1.03019 0.00064 0.01041 0.02464 0.03504 1.06523 D55 -3.12639 0.00021 0.01004 0.01875 0.02879 -3.09761 Item Value Threshold Converged? Maximum Force 0.027919 0.000450 NO RMS Force 0.003261 0.000300 NO Maximum Displacement 0.096383 0.001800 NO RMS Displacement 0.021557 0.001200 NO Predicted change in Energy=-7.091841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295969 -0.000000 0.157441 2 6 0 0.207048 -0.000000 1.720482 3 6 0 1.425661 0.000000 2.654584 4 7 0 1.065705 0.000000 3.979288 5 1 0 1.802736 0.000000 4.670518 6 1 0 0.108282 0.000000 4.293880 7 8 0 2.604431 0.000000 2.328807 8 1 0 -0.392191 0.868342 2.026012 9 1 0 -0.392191 -0.868342 2.026012 10 6 0 1.608236 -0.000000 -0.687999 11 6 0 1.143789 -0.000000 -2.163465 12 1 0 2.008155 -0.000000 -2.838921 13 1 0 0.540982 -0.886771 -2.397925 14 1 0 0.540982 0.886770 -2.397925 15 6 0 2.455322 1.264046 -0.451699 16 1 0 3.322411 1.269521 -1.125291 17 1 0 1.874482 2.172572 -0.660529 18 1 0 2.821959 1.304945 0.575289 19 6 0 2.455322 -1.264046 -0.451699 20 1 0 3.322411 -1.269521 -1.125291 21 1 0 2.821959 -1.304945 0.575289 22 1 0 1.874482 -2.172572 -0.660529 23 1 0 -0.278667 0.871312 -0.180841 24 1 0 -0.278667 -0.871313 -0.180841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565568 0.000000 3 C 2.740789 1.535436 0.000000 4 N 3.898590 2.416505 1.372738 0.000000 5 H 4.757963 3.353943 2.050896 1.010452 0.000000 6 H 4.140694 2.575292 2.103039 1.007783 1.735808 7 O 3.169200 2.473359 1.222960 2.256495 2.475142 8 H 2.172358 1.098388 2.110381 2.587425 3.544733 9 H 2.172358 1.098388 2.110381 2.587425 3.544733 10 C 1.561030 2.786415 3.347566 4.698714 5.362046 11 C 2.470912 3.995313 4.826287 6.143249 6.865678 12 H 3.451053 4.902259 5.524301 6.883037 7.512248 13 H 2.715933 4.226009 5.205466 6.459919 7.234727 14 H 2.715933 4.226009 5.205466 6.459919 7.234727 15 C 2.575203 3.372079 3.508135 4.812743 5.316088 16 H 3.523697 4.406313 4.415518 5.723734 6.124745 17 H 2.807285 3.628997 3.988921 5.186723 5.757194 18 H 2.873692 3.138806 2.824181 4.046544 4.417307 19 C 2.575203 3.372079 3.508135 4.812743 5.316088 20 H 3.523697 4.406313 4.415518 5.723734 6.124745 21 H 2.873692 3.138806 2.824181 4.046544 4.417307 22 H 2.807285 3.628997 3.988921 5.186723 5.757194 23 H 1.097190 2.147123 3.421046 4.457937 5.350431 24 H 1.097190 2.147123 3.421046 4.457937 5.350431 6 7 8 9 10 6 H 0.000000 7 O 3.176834 0.000000 8 H 2.479458 3.134558 0.000000 9 H 2.479458 3.134558 1.736684 0.000000 10 C 5.202785 3.177030 3.481607 3.481607 0.000000 11 C 6.539845 4.723767 4.545874 4.545874 1.546839 12 H 7.381488 5.202015 5.493929 5.493929 2.187784 13 H 6.764159 5.233181 4.849996 4.521325 2.202099 14 H 6.764159 5.233181 4.521325 4.849996 2.202099 15 C 5.443062 3.057983 3.795256 4.335259 1.539872 16 H 6.427263 3.749395 4.887732 5.319722 2.177453 17 H 5.690843 3.766832 3.749177 4.647846 2.188998 18 H 4.784855 2.196594 3.553306 4.142287 2.184469 19 C 5.443062 3.057983 4.335259 3.795256 1.539872 20 H 6.427263 3.749395 5.319722 4.887732 2.177453 21 H 4.784855 2.196594 4.142287 3.553306 2.184469 22 H 5.690843 3.766832 4.647846 3.749177 2.188998 23 H 4.575155 3.920430 2.209774 2.812381 2.139345 24 H 4.575155 3.920430 2.812381 2.209774 2.139345 11 12 13 14 15 11 C 0.000000 12 H 1.096982 0.000000 13 H 1.097593 1.770151 0.000000 14 H 1.097593 1.770151 1.773541 0.000000 15 C 2.499614 2.737991 3.475414 2.755872 0.000000 16 H 2.726881 2.505091 3.742397 3.082603 1.097998 17 H 2.740948 3.079502 3.762492 2.539695 1.098365 18 H 3.466974 3.744595 4.341253 3.770641 1.091238 19 C 2.499614 2.737991 2.755872 3.475414 2.528091 20 H 2.726881 2.505091 3.082603 3.742397 2.761255 21 H 3.466974 3.744595 3.770641 4.341253 2.790850 22 H 2.740948 3.079502 2.539695 3.762492 3.491608 23 H 2.591016 3.613050 2.945869 2.363795 2.775302 24 H 2.591016 3.613050 2.363795 2.945869 3.479628 16 17 18 19 20 16 H 0.000000 17 H 1.768616 0.000000 18 H 1.773042 1.782621 0.000000 19 C 2.761255 3.491608 2.790850 0.000000 20 H 2.539042 3.763045 3.125748 1.097998 0.000000 21 H 3.125748 3.810261 2.609891 1.091238 1.773042 22 H 3.763045 4.345144 3.810261 1.098365 1.768616 23 H 3.744104 2.561138 3.220815 3.479628 4.294521 24 H 4.294521 3.759173 3.862863 2.775302 3.744104 21 22 23 24 21 H 0.000000 22 H 1.782621 0.000000 23 H 3.862863 3.759173 0.000000 24 H 3.220815 2.561138 1.742625 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 0.253084 -1.285137 0.000000 2 6 0 -1.276368 -0.950803 0.000000 3 6 0 -1.848680 0.473985 -0.000000 4 7 0 -3.221387 0.483211 0.000000 5 1 0 -3.689159 1.378869 -0.000000 6 1 0 -3.781666 -0.354472 0.000000 7 8 0 -1.218151 1.521871 -0.000000 8 1 0 -1.731676 -1.445910 -0.868342 9 1 0 -1.731676 -1.445910 0.868342 10 6 0 1.420036 -0.248297 -0.000000 11 6 0 2.716446 -1.092117 0.000000 12 1 0 3.599314 -0.441031 -0.000000 13 1 0 2.780311 -1.735754 0.886771 14 1 0 2.780311 -1.735754 -0.886771 15 6 0 1.420036 0.631131 -1.264046 16 1 0 2.301840 1.285340 -1.269521 17 1 0 1.465116 0.015539 -2.172572 18 1 0 0.529329 1.260233 -1.304945 19 6 0 1.420036 0.631131 1.264046 20 1 0 2.301840 1.285340 1.269521 21 1 0 0.529329 1.260233 1.304945 22 1 0 1.465116 0.015539 2.172572 23 1 0 0.424524 -1.929536 -0.871312 24 1 0 0.424524 -1.929536 0.871312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9941397 0.9288649 0.8500672 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 485.5221917229 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= 2.91D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514814/Gau-18797.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999985 0.000000 -0.000000 0.005411 Ang= 0.62 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) = -405.763436547 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.001320140 -0.000000000 -0.001092565 2 6 0.001424164 0.000000000 -0.000566720 3 6 -0.001310944 -0.000000000 0.000012490 4 7 0.001777153 0.000000000 -0.000498650 5 1 -0.000311001 -0.000000000 -0.000469203 6 1 -0.000583085 -0.000000000 -0.000162339 7 8 -0.000480724 0.000000000 0.003577518 8 1 0.000224404 -0.000059142 0.000294465 9 1 0.000224404 0.000059142 0.000294465 10 6 -0.000989019 -0.000000000 0.000496897 11 6 0.000557050 -0.000000000 -0.000549655 12 1 -0.000050412 0.000000000 0.000348694 13 1 0.000005067 -0.000041071 0.000161687 14 1 0.000005067 0.000041071 0.000161687 15 6 -0.000030572 0.000970368 0.000049249 16 1 -0.000262693 0.000034996 0.000085170 17 1 -0.000339744 0.000054941 0.000086389 18 1 0.000039289 0.000455232 -0.001152704 19 6 -0.000030572 -0.000970368 0.000049249 20 1 -0.000262693 -0.000034996 0.000085170 21 1 0.000039289 -0.000455232 -0.001152704 22 1 -0.000339744 -0.000054941 0.000086389 23 1 -0.000312412 -0.000047058 -0.000072490 24 1 -0.000312412 0.000047058 -0.000072490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577518 RMS 0.000666717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009369287 RMS 0.001450798 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.07D-04 DEPred=-7.09D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.5213D+00 4.9134D-01 Trust test= 1.14D+00 RLast= 1.64D-01 DXMaxT set to 9.05D-01 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00248 0.01288 0.02304 0.02778 0.03120 Eigenvalues --- 0.03120 0.04165 0.04463 0.04922 0.05261 Eigenvalues --- 0.05316 0.05391 0.05447 0.05457 0.05475 Eigenvalues --- 0.05569 0.05713 0.10585 0.11060 0.13631 Eigenvalues --- 0.13917 0.14048 0.15083 0.15733 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.16169 0.16357 0.21459 Eigenvalues --- 0.23674 0.26330 0.27441 0.28451 0.28519 Eigenvalues --- 0.28522 0.28592 0.30901 0.34606 0.34779 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34835 Eigenvalues --- 0.35987 0.37323 0.38865 0.55990 0.80906 Eigenvalues --- 2.66383 RFO step: Lambda=-3.27671503D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.02615. Iteration 1 RMS(Cart)= 0.02833484 RMS(Int)= 0.00079659 Iteration 2 RMS(Cart)= 0.00082434 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000346 ClnCor: largest displacement from symmetrization is 1.70D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95849 0.00243 -0.00011 -0.00012 -0.00022 2.95827 R2 2.94992 -0.00073 -0.00005 -0.00538 -0.00542 2.94450 R3 2.07339 0.00015 0.00003 0.00060 0.00063 2.07402 R4 2.07339 0.00015 0.00003 0.00060 0.00063 2.07402 R5 2.90155 0.00078 0.00001 -0.00074 -0.00073 2.90082 R6 2.07565 -0.00009 0.00001 -0.00008 -0.00008 2.07558 R7 2.07565 -0.00009 0.00001 -0.00008 -0.00008 2.07558 R8 2.59410 -0.00132 -0.00014 0.00114 0.00101 2.59510 R9 2.31106 -0.00142 -0.00083 -0.00335 -0.00418 2.30688 R10 1.90948 -0.00055 0.00015 -0.00057 -0.00042 1.90906 R11 1.90443 0.00050 0.00014 0.00188 0.00203 1.90646 R12 2.92310 -0.00027 -0.00002 -0.00092 -0.00094 2.92216 R13 2.90994 0.00077 -0.00013 0.00091 0.00078 2.91071 R14 2.90994 0.00077 -0.00013 0.00091 0.00078 2.91071 R15 2.07300 -0.00026 -0.00001 -0.00067 -0.00068 2.07232 R16 2.07415 -0.00000 -0.00001 -0.00008 -0.00009 2.07406 R17 2.07415 -0.00000 -0.00001 -0.00008 -0.00009 2.07406 R18 2.07491 -0.00026 -0.00001 -0.00078 -0.00079 2.07413 R19 2.07561 0.00021 -0.00002 0.00027 0.00026 2.07587 R20 2.06214 -0.00106 -0.00014 -0.00162 -0.00176 2.06038 R21 2.07491 -0.00026 -0.00001 -0.00078 -0.00079 2.07413 R22 2.06214 -0.00106 -0.00014 -0.00162 -0.00176 2.06038 R23 2.07561 0.00021 -0.00002 0.00027 0.00026 2.07587 A1 2.19995 0.00660 -0.00011 0.00098 0.00087 2.20083 A2 1.85258 -0.00204 -0.00009 -0.00074 -0.00083 1.85175 A3 1.85258 -0.00204 -0.00009 -0.00074 -0.00083 1.85175 A4 1.84761 -0.00192 0.00004 0.00034 0.00038 1.84799 A5 1.84761 -0.00192 0.00004 0.00034 0.00038 1.84799 A6 1.83515 0.00065 0.00029 -0.00039 -0.00010 1.83505 A7 2.16796 0.00937 0.00011 0.00917 0.00929 2.17725 A8 1.88462 -0.00236 -0.00006 -0.00028 -0.00033 1.88429 A9 1.88462 -0.00236 -0.00006 -0.00028 -0.00033 1.88429 A10 1.83772 -0.00332 -0.00011 -0.00551 -0.00563 1.83209 A11 1.83772 -0.00332 -0.00011 -0.00551 -0.00563 1.83209 A12 1.82345 0.00098 0.00028 0.00140 0.00166 1.82511 A13 1.95947 -0.00184 0.00036 -0.00249 -0.00213 1.95734 A14 2.21796 0.00476 0.00025 0.00673 0.00698 2.22494 A15 2.10576 -0.00291 -0.00060 -0.00425 -0.00485 2.10091 A16 2.05882 0.00005 0.00020 0.00070 0.00091 2.05972 A17 2.15358 -0.00034 -0.00028 -0.00258 -0.00286 2.15072 A18 2.07078 0.00030 0.00008 0.00188 0.00195 2.07274 A19 1.83816 0.00031 0.00032 0.00209 0.00241 1.84057 A20 1.95987 -0.00019 -0.00010 -0.00096 -0.00106 1.95881 A21 1.95987 -0.00019 -0.00010 -0.00096 -0.00106 1.95881 A22 1.88761 -0.00076 0.00002 -0.00165 -0.00164 1.88598 A23 1.88761 -0.00076 0.00002 -0.00165 -0.00164 1.88598 A24 1.92589 0.00146 -0.00012 0.00296 0.00284 1.92873 A25 1.92916 -0.00027 0.00001 -0.00127 -0.00126 1.92791 A26 1.94836 -0.00014 -0.00008 -0.00101 -0.00110 1.94727 A27 1.94836 -0.00014 -0.00008 -0.00101 -0.00110 1.94727 A28 1.87677 0.00022 0.00006 0.00120 0.00126 1.87802 A29 1.87677 0.00022 0.00006 0.00120 0.00126 1.87802 A30 1.88124 0.00016 0.00005 0.00110 0.00115 1.88239 A31 1.92236 -0.00012 0.00004 -0.00022 -0.00018 1.92218 A32 1.93790 -0.00050 -0.00016 -0.00154 -0.00170 1.93621 A33 1.93908 0.00102 -0.00003 0.00237 0.00234 1.94142 A34 1.87219 0.00017 0.00012 0.00116 0.00127 1.87346 A35 1.88793 -0.00034 0.00007 -0.00127 -0.00119 1.88673 A36 1.90245 -0.00025 -0.00002 -0.00056 -0.00058 1.90187 A37 1.92236 -0.00012 0.00004 -0.00022 -0.00018 1.92218 A38 1.93908 0.00102 -0.00003 0.00237 0.00234 1.94142 A39 1.93790 -0.00050 -0.00016 -0.00154 -0.00170 1.93621 A40 1.88793 -0.00034 0.00007 -0.00127 -0.00119 1.88673 A41 1.87219 0.00017 0.00012 0.00116 0.00127 1.87346 A42 1.90245 -0.00025 -0.00002 -0.00056 -0.00058 1.90187 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.16041 0.00058 -0.00013 -0.00067 -0.00080 2.15961 D3 -2.16041 -0.00058 0.00013 0.00067 0.00080 -2.15961 D4 -2.16831 -0.00050 0.00012 -0.00053 -0.00041 -2.16872 D5 -0.00790 0.00007 -0.00001 -0.00121 -0.00121 -0.00911 D6 1.95446 -0.00108 0.00026 0.00014 0.00039 1.95485 D7 2.16831 0.00050 -0.00012 0.00053 0.00041 2.16872 D8 -1.95446 0.00108 -0.00026 -0.00014 -0.00039 -1.95485 D9 0.00790 -0.00007 0.00001 0.00121 0.00121 0.00911 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.09121 -0.00083 0.00016 -0.00122 -0.00106 -1.09227 D12 1.09121 0.00083 -0.00016 0.00122 0.00106 1.09227 D13 -0.97119 0.00043 -0.00018 0.00008 -0.00010 -0.97129 D14 1.07920 -0.00040 -0.00002 -0.00115 -0.00117 1.07803 D15 -3.02158 0.00126 -0.00034 0.00130 0.00096 -3.02062 D16 0.97119 -0.00043 0.00018 -0.00008 0.00010 0.97129 D17 3.02158 -0.00126 0.00034 -0.00130 -0.00096 3.02062 D18 -1.07920 0.00040 0.00002 0.00115 0.00117 -1.07803 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.96069 -0.00075 0.00011 -0.00138 -0.00126 0.95943 D22 -2.18091 -0.00075 0.00011 -0.00138 -0.00126 -2.18216 D23 -0.96069 0.00075 -0.00011 0.00138 0.00126 -0.95943 D24 2.18091 0.00075 -0.00011 0.00138 0.00126 2.18216 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D30 -1.05346 -0.00000 0.00002 0.00000 0.00003 -1.05344 D31 1.05346 0.00000 -0.00002 -0.00000 -0.00003 1.05344 D32 1.04290 0.00044 -0.00006 0.00084 0.00078 1.04368 D33 3.13103 0.00044 -0.00004 0.00084 0.00080 3.13183 D34 -1.04522 0.00045 -0.00009 0.00083 0.00075 -1.04447 D35 -1.04290 -0.00044 0.00006 -0.00084 -0.00078 -1.04368 D36 1.04522 -0.00045 0.00009 -0.00083 -0.00075 1.04447 D37 -3.13103 -0.00044 0.00004 -0.00084 -0.00080 -3.13183 D38 -3.05586 0.00051 -0.00113 0.06188 0.06075 -2.99512 D39 -0.98463 0.00032 -0.00106 0.06221 0.06115 -0.92348 D40 1.13573 0.00036 -0.00122 0.06207 0.06085 1.19657 D41 -1.03514 0.00032 -0.00078 0.06286 0.06208 -0.97305 D42 1.03610 0.00013 -0.00071 0.06320 0.06248 1.09858 D43 -3.12673 0.00017 -0.00088 0.06306 0.06218 -3.06455 D44 1.02637 -0.00023 -0.00082 0.06157 0.06074 1.08712 D45 3.09761 -0.00042 -0.00075 0.06190 0.06115 -3.12443 D46 -1.06523 -0.00038 -0.00092 0.06176 0.06084 -1.00438 D47 3.05586 -0.00051 0.00113 -0.06188 -0.06075 2.99512 D48 -1.13573 -0.00036 0.00122 -0.06207 -0.06085 -1.19657 D49 0.98463 -0.00032 0.00106 -0.06221 -0.06115 0.92348 D50 1.03514 -0.00032 0.00078 -0.06286 -0.06208 0.97305 D51 3.12673 -0.00017 0.00088 -0.06306 -0.06218 3.06455 D52 -1.03610 -0.00013 0.00071 -0.06320 -0.06248 -1.09858 D53 -1.02637 0.00023 0.00082 -0.06157 -0.06074 -1.08712 D54 1.06523 0.00038 0.00092 -0.06176 -0.06084 1.00438 D55 -3.09761 0.00042 0.00075 -0.06190 -0.06115 3.12443 Item Value Threshold Converged? Maximum Force 0.009369 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.107318 0.001800 NO RMS Displacement 0.028324 0.001200 NO Predicted change in Energy=-1.738895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302140 -0.000000 0.155522 2 6 0 0.213829 -0.000000 1.718479 3 6 0 1.423775 0.000000 2.663150 4 7 0 1.049085 0.000000 3.984316 5 1 0 1.777654 0.000000 4.684140 6 1 0 0.086361 0.000000 4.285900 7 8 0 2.605428 0.000000 2.356687 8 1 0 -0.384621 0.868868 2.023918 9 1 0 -0.384621 -0.868868 2.023918 10 6 0 1.610931 -0.000000 -0.690012 11 6 0 1.148329 -0.000000 -2.165535 12 1 0 2.014033 -0.000000 -2.838691 13 1 0 0.545924 -0.887103 -2.399536 14 1 0 0.545924 0.887103 -2.399536 15 6 0 2.456696 1.265632 -0.454785 16 1 0 3.287971 1.302921 -1.170520 17 1 0 1.855433 2.172826 -0.603739 18 1 0 2.875466 1.279305 0.551801 19 6 0 2.456696 -1.265632 -0.454785 20 1 0 3.287971 -1.302921 -1.170520 21 1 0 2.875466 -1.279305 0.551801 22 1 0 1.855433 -2.172826 -0.603739 23 1 0 -0.273349 0.871545 -0.181794 24 1 0 -0.273349 -0.871545 -0.181794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565450 0.000000 3 C 2.747046 1.535048 0.000000 4 N 3.900973 2.414885 1.373270 0.000000 5 H 4.762932 3.352714 2.051738 1.010231 0.000000 6 H 4.136011 2.570584 2.102854 1.008856 1.737547 7 O 3.185948 2.475289 1.220748 2.251973 2.470273 8 H 2.171975 1.098347 2.105669 2.579458 3.536544 9 H 2.171975 1.098347 2.105669 2.579458 3.536544 10 C 1.558160 2.784371 3.358381 4.707974 5.376738 11 C 2.470494 3.994854 4.836535 6.150652 6.878525 12 H 3.449042 4.899850 5.533413 6.890903 7.526544 13 H 2.715641 4.225551 5.214247 6.464804 7.244486 14 H 2.715641 4.225551 5.214247 6.464804 7.244486 15 C 2.572238 3.369770 3.519982 4.825848 5.335867 16 H 3.517268 4.415231 4.457562 5.769103 6.185120 17 H 2.776755 3.578929 3.947159 5.140197 5.717420 18 H 2.900976 3.175227 2.863883 4.093220 4.462963 19 C 2.572238 3.369770 3.519982 4.825848 5.335867 20 H 3.517268 4.415231 4.457562 5.769103 6.185120 21 H 2.900976 3.175227 2.863883 4.093220 4.462963 22 H 2.776755 3.578929 3.947159 5.140197 5.717420 23 H 1.097524 2.146618 3.425423 4.457005 5.351963 24 H 1.097524 2.146618 3.425423 4.457005 5.351963 6 7 8 9 10 6 H 0.000000 7 O 3.172943 0.000000 8 H 2.468465 3.131463 0.000000 9 H 2.468465 3.131463 1.737736 0.000000 10 C 5.204231 3.204903 3.478876 3.478876 0.000000 11 C 6.538256 4.751172 4.544930 4.544930 1.546341 12 H 7.380767 5.228930 5.491215 5.491215 2.186164 13 H 6.759675 5.258343 4.849360 4.520309 2.200833 14 H 6.759675 5.258343 4.520309 4.849360 2.200833 15 C 5.449258 3.086798 3.791368 4.332798 1.540284 16 H 6.459136 3.821604 4.886795 5.330012 2.177373 17 H 5.635545 3.748038 3.690898 4.601557 2.188240 18 H 4.833139 2.228712 3.600521 4.172522 2.185810 19 C 5.449258 3.086798 4.332798 3.791368 1.540284 20 H 6.459136 3.821604 5.330012 4.886795 2.177373 21 H 4.833139 2.228712 4.172522 3.600521 2.185810 22 H 5.635545 3.748038 4.601557 3.690898 2.188240 23 H 4.566100 3.935840 2.208518 2.811865 2.137379 24 H 4.566100 3.935840 2.811865 2.208518 2.137379 11 12 13 14 15 11 C 0.000000 12 H 1.096623 0.000000 13 H 1.097543 1.770636 0.000000 14 H 1.097543 1.770636 1.774206 0.000000 15 C 2.498062 2.735102 3.473813 2.752525 0.000000 16 H 2.695501 2.470489 3.718267 3.033514 1.097581 17 H 2.767738 3.121111 3.781913 2.567642 1.098501 18 H 3.464612 3.724798 4.339410 3.780341 1.090307 19 C 2.498062 2.735102 2.752525 3.473813 2.531264 20 H 2.695501 2.470489 3.033514 3.718267 2.792983 21 H 3.464612 3.724798 3.780341 4.339410 2.768625 22 H 2.767738 3.121111 2.567642 3.781913 3.493808 23 H 2.591522 3.612590 2.946597 2.364282 2.771818 24 H 2.591522 3.612590 2.364282 2.946597 3.477815 16 17 18 19 20 16 H 0.000000 17 H 1.769220 0.000000 18 H 1.771188 1.781606 0.000000 19 C 2.792983 3.493808 2.768625 0.000000 20 H 2.605841 3.801871 3.131204 1.097581 0.000000 21 H 3.131204 3.780601 2.558609 1.090307 1.771188 22 H 3.801871 4.345652 3.780601 1.098501 1.769220 23 H 3.721111 2.530432 3.258752 3.477815 4.288226 24 H 4.288226 3.738709 3.883214 2.771818 3.721111 21 22 23 24 21 H 0.000000 22 H 1.781606 0.000000 23 H 3.883214 3.738709 0.000000 24 H 3.258752 2.530432 1.743090 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 0.260173 -1.280411 -0.000000 2 6 0 -1.269293 -0.946694 0.000000 3 6 0 -1.855211 0.472134 0.000000 4 7 0 -3.228464 0.465156 0.000000 5 1 0 -3.707474 1.354602 0.000000 6 1 0 -3.776984 -0.381553 0.000000 7 8 0 -1.243327 1.528459 0.000000 8 1 0 -1.723919 -1.441416 -0.868868 9 1 0 -1.723919 -1.441416 0.868868 10 6 0 1.425482 -0.246043 -0.000000 11 6 0 2.723093 -1.087100 -0.000000 12 1 0 3.603600 -0.433428 -0.000000 13 1 0 2.787120 -1.730178 0.887103 14 1 0 2.787120 -1.730178 -0.887103 15 6 0 1.425482 0.631823 -1.265632 16 1 0 2.337787 1.240917 -1.302921 17 1 0 1.407879 0.012635 -2.172826 18 1 0 0.567916 1.304997 -1.279305 19 6 0 1.425482 0.631823 1.265632 20 1 0 2.337787 1.240917 1.302921 21 1 0 0.567916 1.304997 1.279305 22 1 0 1.407879 0.012635 2.172826 23 1 0 0.430950 -1.925241 -0.871545 24 1 0 0.430950 -1.925241 0.871545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9960541 0.9238910 0.8464546 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 485.1027503323 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= 2.89D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514814/Gau-18797.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001273 Ang= -0.15 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) = -405.763572920 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 0.000498061 -0.000000000 -0.000610678 2 6 0.001012816 0.000000000 -0.000125290 3 6 -0.002655344 -0.000000000 0.001436936 4 7 -0.000326508 -0.000000000 -0.000408503 5 1 -0.000246236 -0.000000000 -0.000429269 6 1 0.000459121 0.000000000 -0.000068401 7 8 0.002680058 0.000000000 0.000566699 8 1 -0.000111802 -0.000191329 0.000096893 9 1 -0.000111802 0.000191329 0.000096893 10 6 0.000113302 0.000000000 0.000594108 11 6 -0.000089915 -0.000000000 -0.000242419 12 1 -0.000060454 0.000000000 0.000189030 13 1 -0.000087516 0.000007975 -0.000016051 14 1 -0.000087516 -0.000007975 -0.000016051 15 6 0.000057427 0.000397490 -0.000509894 16 1 0.000027654 0.000079740 -0.000057585 17 1 0.000010602 0.000035718 -0.000095700 18 1 -0.000358032 0.000433068 0.000113193 19 6 0.000057427 -0.000397490 -0.000509894 20 1 0.000027654 -0.000079740 -0.000057585 21 1 -0.000358032 -0.000433068 0.000113193 22 1 0.000010602 -0.000035718 -0.000095700 23 1 -0.000230784 -0.000204303 0.000018039 24 1 -0.000230784 0.000204303 0.000018039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680058 RMS 0.000544584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004098860 RMS 0.000657150 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 Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.36D-04 DEPred=-1.74D-04 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 1.5213D+00 7.8321D-01 Trust test= 7.84D-01 RLast= 2.61D-01 DXMaxT set to 9.05D-01 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00385 0.01277 0.02301 0.02737 0.03120 Eigenvalues --- 0.03120 0.04167 0.04479 0.04966 0.05260 Eigenvalues --- 0.05328 0.05386 0.05421 0.05470 0.05487 Eigenvalues --- 0.05570 0.05802 0.10334 0.10940 0.13636 Eigenvalues --- 0.13958 0.14075 0.14531 0.15708 0.15874 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16015 0.16164 0.16402 0.19347 Eigenvalues --- 0.23581 0.26054 0.27062 0.28468 0.28519 Eigenvalues --- 0.28540 0.28745 0.31130 0.34619 0.34766 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34836 0.34847 Eigenvalues --- 0.35979 0.37356 0.40030 0.56625 0.81642 Eigenvalues --- 2.09434 RFO step: Lambda=-6.78007080D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.14424. Iteration 1 RMS(Cart)= 0.00902276 RMS(Int)= 0.00007933 Iteration 2 RMS(Cart)= 0.00008150 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 2.94D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95827 0.00113 0.00003 -0.00199 -0.00196 2.95631 R2 2.94450 -0.00031 0.00078 -0.00388 -0.00310 2.94139 R3 2.07402 -0.00005 -0.00009 0.00050 0.00041 2.07443 R4 2.07402 -0.00005 -0.00009 0.00050 0.00041 2.07443 R5 2.90082 0.00061 0.00011 -0.00057 -0.00046 2.90036 R6 2.07558 -0.00006 0.00001 0.00010 0.00011 2.07569 R7 2.07558 -0.00006 0.00001 0.00010 0.00011 2.07569 R8 2.59510 -0.00084 -0.00015 0.00172 0.00158 2.59668 R9 2.30688 0.00245 0.00060 0.00038 0.00098 2.30786 R10 1.90906 -0.00047 0.00006 -0.00126 -0.00120 1.90786 R11 1.90646 -0.00046 -0.00029 -0.00059 -0.00088 1.90558 R12 2.92216 0.00018 0.00014 0.00013 0.00026 2.92242 R13 2.91071 0.00055 -0.00011 -0.00009 -0.00020 2.91051 R14 2.91071 0.00055 -0.00011 -0.00009 -0.00020 2.91051 R15 2.07232 -0.00017 0.00010 -0.00056 -0.00046 2.07186 R16 2.07406 0.00005 0.00001 0.00014 0.00015 2.07421 R17 2.07406 0.00005 0.00001 0.00014 0.00015 2.07421 R18 2.07413 0.00006 0.00011 -0.00004 0.00007 2.07420 R19 2.07587 0.00004 -0.00004 0.00004 0.00001 2.07587 R20 2.06038 -0.00003 0.00025 -0.00076 -0.00050 2.05988 R21 2.07413 0.00006 0.00011 -0.00004 0.00007 2.07420 R22 2.06038 -0.00003 0.00025 -0.00076 -0.00050 2.05988 R23 2.07587 0.00004 -0.00004 0.00004 0.00001 2.07587 A1 2.20083 0.00233 -0.00013 -0.00352 -0.00364 2.19718 A2 1.85175 -0.00078 0.00012 0.00004 0.00017 1.85192 A3 1.85175 -0.00078 0.00012 0.00004 0.00017 1.85192 A4 1.84799 -0.00059 -0.00005 0.00290 0.00284 1.85083 A5 1.84799 -0.00059 -0.00005 0.00290 0.00284 1.85083 A6 1.83505 0.00014 0.00001 -0.00255 -0.00254 1.83251 A7 2.17725 0.00410 -0.00134 0.00451 0.00317 2.18041 A8 1.88429 -0.00108 0.00005 0.00072 0.00077 1.88506 A9 1.88429 -0.00108 0.00005 0.00072 0.00077 1.88506 A10 1.83209 -0.00135 0.00081 -0.00254 -0.00173 1.83036 A11 1.83209 -0.00135 0.00081 -0.00254 -0.00173 1.83036 A12 1.82511 0.00030 -0.00024 -0.00202 -0.00226 1.82285 A13 1.95734 -0.00127 0.00031 -0.00229 -0.00198 1.95536 A14 2.22494 0.00204 -0.00101 0.00504 0.00403 2.22897 A15 2.10091 -0.00077 0.00070 -0.00275 -0.00205 2.09886 A16 2.05972 -0.00023 -0.00013 -0.00028 -0.00041 2.05932 A17 2.15072 0.00018 0.00041 -0.00076 -0.00034 2.15038 A18 2.07274 0.00004 -0.00028 0.00103 0.00075 2.07349 A19 1.84057 0.00016 -0.00035 0.00101 0.00066 1.84123 A20 1.95881 -0.00020 0.00015 -0.00091 -0.00076 1.95805 A21 1.95881 -0.00020 0.00015 -0.00091 -0.00076 1.95805 A22 1.88598 -0.00034 0.00024 -0.00106 -0.00082 1.88515 A23 1.88598 -0.00034 0.00024 -0.00106 -0.00082 1.88515 A24 1.92873 0.00084 -0.00041 0.00278 0.00237 1.93110 A25 1.92791 -0.00016 0.00018 -0.00076 -0.00057 1.92733 A26 1.94727 0.00005 0.00016 -0.00017 -0.00001 1.94725 A27 1.94727 0.00005 0.00016 -0.00017 -0.00001 1.94725 A28 1.87802 0.00007 -0.00018 0.00065 0.00047 1.87849 A29 1.87802 0.00007 -0.00018 0.00065 0.00047 1.87849 A30 1.88239 -0.00007 -0.00017 -0.00013 -0.00029 1.88210 A31 1.92218 0.00009 0.00003 0.00163 0.00166 1.92384 A32 1.93621 -0.00014 0.00024 -0.00172 -0.00147 1.93474 A33 1.94142 0.00031 -0.00034 0.00049 0.00015 1.94157 A34 1.87346 -0.00007 -0.00018 0.00007 -0.00012 1.87334 A35 1.88673 0.00003 0.00017 0.00138 0.00155 1.88828 A36 1.90187 -0.00023 0.00008 -0.00182 -0.00174 1.90013 A37 1.92218 0.00009 0.00003 0.00163 0.00166 1.92384 A38 1.94142 0.00031 -0.00034 0.00049 0.00015 1.94157 A39 1.93621 -0.00014 0.00024 -0.00172 -0.00147 1.93474 A40 1.88673 0.00003 0.00017 0.00138 0.00155 1.88828 A41 1.87346 -0.00007 -0.00018 0.00007 -0.00012 1.87334 A42 1.90187 -0.00023 0.00008 -0.00182 -0.00174 1.90013 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.15961 0.00035 0.00012 0.00082 0.00094 2.16055 D3 -2.15961 -0.00035 -0.00012 -0.00082 -0.00094 -2.16055 D4 -2.16872 -0.00025 0.00006 -0.00142 -0.00136 -2.17008 D5 -0.00911 0.00010 0.00017 -0.00060 -0.00042 -0.00953 D6 1.95485 -0.00060 -0.00006 -0.00224 -0.00229 1.95256 D7 2.16872 0.00025 -0.00006 0.00142 0.00136 2.17008 D8 -1.95485 0.00060 0.00006 0.00224 0.00229 -1.95256 D9 0.00911 -0.00010 -0.00017 0.00060 0.00042 0.00953 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -1.09227 -0.00041 0.00015 -0.00114 -0.00099 -1.09326 D12 1.09227 0.00041 -0.00015 0.00114 0.00099 1.09326 D13 -0.97129 0.00017 0.00001 0.00022 0.00024 -0.97106 D14 1.07803 -0.00024 0.00017 -0.00092 -0.00075 1.07728 D15 -3.02062 0.00058 -0.00014 0.00136 0.00122 -3.01939 D16 0.97129 -0.00017 -0.00001 -0.00022 -0.00024 0.97106 D17 3.02062 -0.00058 0.00014 -0.00136 -0.00122 3.01939 D18 -1.07803 0.00024 -0.00017 0.00092 0.00075 -1.07728 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.95943 -0.00035 0.00018 -0.00208 -0.00190 0.95753 D22 -2.18216 -0.00035 0.00018 -0.00208 -0.00190 -2.18407 D23 -0.95943 0.00035 -0.00018 0.00208 0.00190 -0.95753 D24 2.18216 0.00035 -0.00018 0.00208 0.00190 2.18407 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D30 -1.05344 0.00001 -0.00000 0.00020 0.00020 -1.05324 D31 1.05344 -0.00001 0.00000 -0.00020 -0.00020 1.05324 D32 1.04368 0.00031 -0.00011 0.00106 0.00095 1.04463 D33 3.13183 0.00033 -0.00012 0.00126 0.00115 3.13298 D34 -1.04447 0.00030 -0.00011 0.00086 0.00075 -1.04372 D35 -1.04368 -0.00031 0.00011 -0.00106 -0.00095 -1.04463 D36 1.04447 -0.00030 0.00011 -0.00086 -0.00075 1.04372 D37 -3.13183 -0.00033 0.00012 -0.00126 -0.00115 -3.13298 D38 -2.99512 0.00014 -0.00876 -0.00880 -0.01757 -3.01268 D39 -0.92348 0.00002 -0.00882 -0.00876 -0.01758 -0.94106 D40 1.19657 -0.00015 -0.00878 -0.01192 -0.02070 1.17588 D41 -0.97305 0.00002 -0.00895 -0.00874 -0.01769 -0.99074 D42 1.09858 -0.00010 -0.00901 -0.00869 -0.01771 1.08088 D43 -3.06455 -0.00027 -0.00897 -0.01185 -0.02082 -3.08537 D44 1.08712 -0.00011 -0.00876 -0.00907 -0.01783 1.06928 D45 -3.12443 -0.00023 -0.00882 -0.00903 -0.01785 3.14090 D46 -1.00438 -0.00040 -0.00878 -0.01219 -0.02097 -1.02535 D47 2.99512 -0.00014 0.00876 0.00880 0.01757 3.01268 D48 -1.19657 0.00015 0.00878 0.01192 0.02070 -1.17588 D49 0.92348 -0.00002 0.00882 0.00876 0.01758 0.94106 D50 0.97305 -0.00002 0.00895 0.00874 0.01769 0.99074 D51 3.06455 0.00027 0.00897 0.01185 0.02082 3.08537 D52 -1.09858 0.00010 0.00901 0.00869 0.01771 -1.08088 D53 -1.08712 0.00011 0.00876 0.00907 0.01783 -1.06928 D54 1.00438 0.00040 0.00878 0.01219 0.02097 1.02535 D55 3.12443 0.00023 0.00882 0.00903 0.01785 -3.14090 Item Value Threshold Converged? Maximum Force 0.004099 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.038903 0.001800 NO RMS Displacement 0.009022 0.001200 NO Predicted change in Energy=-3.811352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302062 -0.000000 0.154791 2 6 0 0.219227 -0.000000 1.717007 3 6 0 1.429266 0.000000 2.661161 4 7 0 1.052133 0.000000 3.982500 5 1 0 1.779355 0.000000 4.682807 6 1 0 0.089247 0.000000 4.282000 7 8 0 2.612556 0.000000 2.358975 8 1 0 -0.378901 0.868156 2.025302 9 1 0 -0.378901 -0.868156 2.025302 10 6 0 1.609621 -0.000000 -0.689624 11 6 0 1.148212 -0.000000 -2.165666 12 1 0 2.014673 -0.000000 -2.837451 13 1 0 0.545794 -0.887073 -2.400121 14 1 0 0.545794 0.887073 -2.400121 15 6 0 2.453810 1.266583 -0.454559 16 1 0 3.296334 1.296956 -1.157409 17 1 0 1.855064 2.172217 -0.622017 18 1 0 2.854880 1.291489 0.558709 19 6 0 2.453810 -1.266583 -0.454559 20 1 0 3.296334 -1.296956 -1.157409 21 1 0 2.854880 -1.291489 0.558709 22 1 0 1.855064 -2.172217 -0.622017 23 1 0 -0.275852 0.870869 -0.180831 24 1 0 -0.275852 -0.870869 -0.180831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564411 0.000000 3 C 2.748177 1.534802 0.000000 4 N 3.900508 2.413750 1.374106 0.000000 5 H 4.762912 3.351114 2.051735 1.009595 0.000000 6 H 4.132692 2.568284 2.103039 1.008390 1.736983 7 O 3.193244 2.477931 1.221266 2.251833 2.468688 8 H 2.171686 1.098407 2.104157 2.575301 3.531868 9 H 2.171686 1.098407 2.104157 2.575301 3.531868 10 C 1.556518 2.779401 3.355635 4.705267 5.375112 11 C 2.469917 3.992263 4.835002 6.148917 6.877494 12 H 3.447687 4.895581 5.529686 6.887541 7.523939 13 H 2.715488 4.224250 5.213827 6.463832 7.244062 14 H 2.715488 4.224250 5.213827 6.463832 7.244062 15 C 2.570128 3.363524 3.515911 4.822491 5.334009 16 H 3.517049 4.406013 4.444043 5.756492 6.171827 17 H 2.780966 3.586854 3.959682 5.154105 5.732836 18 H 2.889286 3.155355 2.849670 4.079238 4.453412 19 C 2.570128 3.363524 3.515911 4.822491 5.334009 20 H 3.517049 4.406013 4.444043 5.756492 6.171827 21 H 2.889286 3.155355 2.849670 4.079238 4.453412 22 H 2.780966 3.586854 3.959682 5.154105 5.732836 23 H 1.097742 2.145998 3.426771 4.455927 5.351380 24 H 1.097742 2.145998 3.426771 4.455927 5.351380 6 7 8 9 10 6 H 0.000000 7 O 3.172556 0.000000 8 H 2.462832 3.132706 0.000000 9 H 2.462832 3.132706 1.736311 0.000000 10 C 5.198902 3.209335 3.475449 3.475449 0.000000 11 C 6.534049 4.755699 4.544226 4.544226 1.546479 12 H 7.375219 5.230708 5.489013 5.489013 2.185687 13 H 6.756187 5.263781 4.849769 4.521038 2.201006 14 H 6.756187 5.263781 4.521038 4.849769 2.201006 15 C 5.443380 3.089564 3.785856 4.327941 1.540176 16 H 6.446292 3.809804 4.880664 5.322097 2.178513 17 H 5.646770 3.765452 3.701280 4.608987 2.187084 18 H 4.814516 2.228816 3.575954 4.155996 2.185623 19 C 5.443380 3.089564 4.327941 3.785856 1.540176 20 H 6.446292 3.809804 5.322097 4.880664 2.178513 21 H 4.814516 2.228816 4.155996 3.575954 2.185623 22 H 5.646770 3.765452 4.608987 3.701280 2.187084 23 H 4.561641 3.943593 2.208541 2.811023 2.138292 24 H 4.561641 3.943593 2.811023 2.208541 2.138292 11 12 13 14 15 11 C 0.000000 12 H 1.096380 0.000000 13 H 1.097623 1.770809 0.000000 14 H 1.097623 1.770809 1.774146 0.000000 15 C 2.497339 2.734090 3.473322 2.751320 0.000000 16 H 2.704275 2.479373 3.725559 3.045949 1.097620 17 H 2.756994 3.106791 3.772943 2.554885 1.098504 18 H 3.464517 3.729316 4.339664 3.774931 1.090041 19 C 2.497339 2.734090 2.751320 3.473322 2.533166 20 H 2.704275 2.479373 3.045949 3.725559 2.788473 21 H 3.464517 3.729316 3.774931 4.339664 2.780522 22 H 2.756994 3.106791 2.554885 3.772943 3.494550 23 H 2.593442 3.614215 2.948001 2.366561 2.771745 24 H 2.593442 3.614215 2.366561 2.948001 3.477741 16 17 18 19 20 16 H 0.000000 17 H 1.769177 0.000000 18 H 1.771997 1.780288 0.000000 19 C 2.788473 3.494550 2.780522 0.000000 20 H 2.593913 3.794610 3.136877 1.097620 0.000000 21 H 3.136877 3.793548 2.582979 1.090041 1.771997 22 H 3.794610 4.344434 3.793548 1.098504 1.769177 23 H 3.727703 2.535538 3.244275 3.477741 4.291117 24 H 4.291117 3.741098 3.876105 2.771745 3.727703 21 22 23 24 21 H 0.000000 22 H 1.780288 0.000000 23 H 3.876105 3.741098 0.000000 24 H 3.244275 2.535538 1.741737 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 0.259981 -1.281870 -0.000000 2 6 0 -1.267201 -0.942610 -0.000000 3 6 0 -1.852163 0.476346 -0.000000 4 7 0 -3.226241 0.467479 -0.000000 5 1 0 -3.705807 1.355903 -0.000000 6 1 0 -3.773054 -0.379778 -0.000000 7 8 0 -1.243640 1.535209 0.000000 8 1 0 -1.724643 -1.436119 -0.868156 9 1 0 -1.724643 -1.436119 0.868156 10 6 0 1.424196 -0.248743 0.000000 11 6 0 2.722371 -1.089184 0.000000 12 1 0 3.601960 -0.434682 0.000000 13 1 0 2.786637 -1.732415 0.887073 14 1 0 2.786637 -1.732415 -0.887073 15 6 0 1.424196 0.627562 -1.266583 16 1 0 2.327291 1.250671 -1.296956 17 1 0 1.424906 0.005840 -2.172217 18 1 0 0.555649 1.285738 -1.291489 19 6 0 1.424196 0.627562 1.266583 20 1 0 2.327291 1.250671 1.296956 21 1 0 0.555649 1.285738 1.291489 22 1 0 1.424906 0.005840 2.172217 23 1 0 0.428280 -1.928633 -0.870869 24 1 0 0.428280 -1.928633 0.870869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9958140 0.9243068 0.8470098 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 485.1752281769 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= 2.88D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514814/Gau-18797.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000473 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) = -405.763625632 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -0.000058938 -0.000000000 -0.000510794 2 6 0.000584210 0.000000000 0.000360937 3 6 -0.001894392 0.000000000 0.002459769 4 7 -0.000239670 -0.000000000 -0.001470948 5 1 0.000128419 0.000000000 -0.000034878 6 1 0.000086417 0.000000000 0.000130123 7 8 0.001766571 0.000000000 0.000254733 8 1 -0.000045968 -0.000101905 -0.000026687 9 1 -0.000045968 0.000101905 -0.000026687 10 6 0.000234788 -0.000000000 -0.000274962 11 6 -0.000150156 -0.000000000 -0.000176321 12 1 0.000016178 0.000000000 0.000008942 13 1 -0.000009687 0.000029207 -0.000008726 14 1 -0.000009687 -0.000029207 -0.000008726 15 6 -0.000267573 0.000595129 -0.000382679 16 1 -0.000022158 -0.000024629 0.000036532 17 1 -0.000021121 0.000057965 -0.000141085 18 1 0.000075729 0.000262678 0.000149559 19 6 -0.000267573 -0.000595129 -0.000382679 20 1 -0.000022158 0.000024629 0.000036532 21 1 0.000075729 -0.000262678 0.000149559 22 1 -0.000021121 -0.000057965 -0.000141085 23 1 0.000054064 -0.000144358 -0.000000215 24 1 0.000054064 0.000144358 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002459769 RMS 0.000492664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003798651 RMS 0.000623314 Search for a local minimum. Step number 8 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 3 4 5 6 7 8 DE= -5.27D-05 DEPred=-3.81D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 1.5213D+00 2.4264D-01 Trust test= 1.38D+00 RLast= 8.09D-02 DXMaxT set to 9.05D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00343 0.01271 0.02312 0.02718 0.03120 Eigenvalues --- 0.03120 0.04165 0.04538 0.04971 0.05268 Eigenvalues --- 0.05325 0.05393 0.05467 0.05472 0.05561 Eigenvalues --- 0.05591 0.05743 0.10289 0.10971 0.13620 Eigenvalues --- 0.13749 0.13975 0.14090 0.15789 0.15880 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16096 0.16190 0.16445 0.19342 Eigenvalues --- 0.24244 0.26312 0.27404 0.28474 0.28519 Eigenvalues --- 0.28631 0.28796 0.31521 0.34648 0.34780 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34846 0.34856 Eigenvalues --- 0.36747 0.37578 0.40563 0.57248 0.82485 Eigenvalues --- 1.35822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-6.03230784D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70861 -0.70861 Iteration 1 RMS(Cart)= 0.00701229 RMS(Int)= 0.00003593 Iteration 2 RMS(Cart)= 0.00003779 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000166 ClnCor: largest displacement from symmetrization is 3.52D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95631 0.00163 -0.00139 0.00211 0.00072 2.95703 R2 2.94139 0.00028 -0.00220 0.00023 -0.00196 2.93943 R3 2.07443 -0.00014 0.00029 -0.00028 0.00001 2.07444 R4 2.07443 -0.00014 0.00029 -0.00028 0.00001 2.07444 R5 2.90036 0.00071 -0.00033 0.00068 0.00035 2.90070 R6 2.07569 -0.00006 0.00008 -0.00006 0.00002 2.07571 R7 2.07569 -0.00006 0.00008 -0.00006 0.00002 2.07571 R8 2.59668 -0.00132 0.00112 -0.00134 -0.00023 2.59646 R9 2.30786 0.00165 0.00069 0.00130 0.00199 2.30985 R10 1.90786 0.00007 -0.00085 0.00095 0.00010 1.90796 R11 1.90558 -0.00005 -0.00062 0.00041 -0.00022 1.90536 R12 2.92242 0.00022 0.00019 0.00105 0.00124 2.92366 R13 2.91051 0.00055 -0.00014 0.00057 0.00043 2.91094 R14 2.91051 0.00055 -0.00014 0.00057 0.00043 2.91094 R15 2.07186 0.00001 -0.00032 0.00010 -0.00023 2.07163 R16 2.07421 -0.00002 0.00011 -0.00010 0.00001 2.07422 R17 2.07421 -0.00002 0.00011 -0.00010 0.00001 2.07422 R18 2.07420 -0.00004 0.00005 -0.00026 -0.00021 2.07399 R19 2.07587 0.00008 0.00000 0.00013 0.00014 2.07601 R20 2.05988 0.00017 -0.00036 0.00074 0.00038 2.06026 R21 2.07420 -0.00004 0.00005 -0.00026 -0.00021 2.07399 R22 2.05988 0.00017 -0.00036 0.00074 0.00038 2.06026 R23 2.07587 0.00008 0.00000 0.00013 0.00014 2.07601 A1 2.19718 0.00296 -0.00258 0.00129 -0.00129 2.19590 A2 1.85192 -0.00088 0.00012 -0.00046 -0.00034 1.85158 A3 1.85192 -0.00088 0.00012 -0.00046 -0.00034 1.85158 A4 1.85083 -0.00092 0.00201 -0.00053 0.00148 1.85231 A5 1.85083 -0.00092 0.00201 -0.00053 0.00148 1.85231 A6 1.83251 0.00033 -0.00180 0.00070 -0.00111 1.83140 A7 2.18041 0.00380 0.00224 0.00399 0.00623 2.18664 A8 1.88506 -0.00108 0.00054 -0.00116 -0.00061 1.88444 A9 1.88506 -0.00108 0.00054 -0.00116 -0.00061 1.88444 A10 1.83036 -0.00121 -0.00123 -0.00118 -0.00241 1.82794 A11 1.83036 -0.00121 -0.00123 -0.00118 -0.00241 1.82794 A12 1.82285 0.00036 -0.00160 0.00021 -0.00140 1.82145 A13 1.95536 -0.00087 -0.00140 -0.00010 -0.00150 1.95386 A14 2.22897 0.00122 0.00286 -0.00015 0.00271 2.23168 A15 2.09886 -0.00035 -0.00145 0.00024 -0.00121 2.09765 A16 2.05932 -0.00024 -0.00029 -0.00139 -0.00168 2.05764 A17 2.15038 0.00027 -0.00024 0.00125 0.00101 2.15139 A18 2.07349 -0.00002 0.00053 0.00014 0.00067 2.07416 A19 1.84123 0.00012 0.00047 0.00126 0.00173 1.84297 A20 1.95805 -0.00014 -0.00054 -0.00123 -0.00177 1.95628 A21 1.95805 -0.00014 -0.00054 -0.00123 -0.00177 1.95628 A22 1.88515 -0.00029 -0.00058 -0.00012 -0.00070 1.88445 A23 1.88515 -0.00029 -0.00058 -0.00012 -0.00070 1.88445 A24 1.93110 0.00068 0.00168 0.00149 0.00317 1.93427 A25 1.92733 -0.00003 -0.00041 0.00024 -0.00017 1.92716 A26 1.94725 0.00002 -0.00001 -0.00012 -0.00013 1.94712 A27 1.94725 0.00002 -0.00001 -0.00012 -0.00013 1.94712 A28 1.87849 0.00001 0.00033 0.00006 0.00040 1.87889 A29 1.87849 0.00001 0.00033 0.00006 0.00040 1.87889 A30 1.88210 -0.00003 -0.00021 -0.00012 -0.00033 1.88177 A31 1.92384 -0.00008 0.00117 -0.00078 0.00039 1.92423 A32 1.93474 -0.00010 -0.00104 -0.00025 -0.00129 1.93345 A33 1.94157 0.00037 0.00011 0.00073 0.00084 1.94241 A34 1.87334 -0.00001 -0.00008 0.00009 0.00001 1.87335 A35 1.88828 -0.00009 0.00110 -0.00071 0.00039 1.88867 A36 1.90013 -0.00011 -0.00123 0.00089 -0.00034 1.89979 A37 1.92384 -0.00008 0.00117 -0.00078 0.00039 1.92423 A38 1.94157 0.00037 0.00011 0.00073 0.00084 1.94241 A39 1.93474 -0.00010 -0.00104 -0.00025 -0.00129 1.93345 A40 1.88828 -0.00009 0.00110 -0.00071 0.00039 1.88867 A41 1.87334 -0.00001 -0.00008 0.00009 0.00001 1.87335 A42 1.90013 -0.00011 -0.00123 0.00089 -0.00034 1.89979 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.16055 0.00032 0.00066 0.00044 0.00111 2.16165 D3 -2.16055 -0.00032 -0.00066 -0.00044 -0.00111 -2.16165 D4 -2.17008 -0.00018 -0.00096 0.00020 -0.00077 -2.17084 D5 -0.00953 0.00013 -0.00030 0.00064 0.00034 -0.00919 D6 1.95256 -0.00050 -0.00163 -0.00024 -0.00187 1.95069 D7 2.17008 0.00018 0.00096 -0.00020 0.00077 2.17084 D8 -1.95256 0.00050 0.00163 0.00024 0.00187 -1.95069 D9 0.00953 -0.00013 0.00030 -0.00064 -0.00034 0.00919 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 -1.09326 -0.00034 -0.00070 -0.00003 -0.00073 -1.09398 D12 1.09326 0.00034 0.00070 0.00003 0.00073 1.09398 D13 -0.97106 0.00020 0.00017 -0.00017 -0.00000 -0.97106 D14 1.07728 -0.00014 -0.00053 -0.00019 -0.00073 1.07655 D15 -3.01939 0.00054 0.00087 -0.00014 0.00073 -3.01867 D16 0.97106 -0.00020 -0.00017 0.00017 0.00000 0.97106 D17 3.01939 -0.00054 -0.00087 0.00014 -0.00073 3.01867 D18 -1.07728 0.00014 0.00053 0.00019 0.00073 -1.07655 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.95753 -0.00026 -0.00135 -0.00033 -0.00167 0.95585 D22 -2.18407 -0.00026 -0.00135 -0.00033 -0.00167 -2.18574 D23 -0.95753 0.00026 0.00135 0.00033 0.00167 -0.95585 D24 2.18407 0.00026 0.00135 0.00033 0.00167 2.18574 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 -1.05324 0.00000 0.00014 0.00016 0.00030 -1.05294 D31 1.05324 -0.00000 -0.00014 -0.00016 -0.00030 1.05294 D32 1.04463 0.00024 0.00067 0.00082 0.00149 1.04612 D33 3.13298 0.00025 0.00081 0.00098 0.00179 3.13477 D34 -1.04372 0.00024 0.00053 0.00066 0.00119 -1.04253 D35 -1.04463 -0.00024 -0.00067 -0.00082 -0.00149 -1.04612 D36 1.04372 -0.00024 -0.00053 -0.00066 -0.00119 1.04253 D37 -3.13298 -0.00025 -0.00081 -0.00098 -0.00179 -3.13477 D38 -3.01268 0.00012 -0.01245 -0.00090 -0.01334 -3.02603 D39 -0.94106 0.00000 -0.01246 -0.00143 -0.01389 -0.95495 D40 1.17588 0.00005 -0.01467 0.00003 -0.01464 1.16124 D41 -0.99074 0.00002 -0.01254 -0.00012 -0.01265 -1.00340 D42 1.08088 -0.00010 -0.01255 -0.00066 -0.01320 1.06767 D43 -3.08537 -0.00006 -0.01475 0.00081 -0.01395 -3.09932 D44 1.06928 -0.00012 -0.01264 0.00051 -0.01213 1.05716 D45 3.14090 -0.00024 -0.01265 -0.00003 -0.01267 3.12823 D46 -1.02535 -0.00019 -0.01486 0.00144 -0.01342 -1.03877 D47 3.01268 -0.00012 0.01245 0.00090 0.01334 3.02603 D48 -1.17588 -0.00005 0.01467 -0.00003 0.01464 -1.16124 D49 0.94106 -0.00000 0.01246 0.00143 0.01389 0.95495 D50 0.99074 -0.00002 0.01254 0.00012 0.01265 1.00340 D51 3.08537 0.00006 0.01475 -0.00081 0.01395 3.09932 D52 -1.08088 0.00010 0.01255 0.00066 0.01320 -1.06767 D53 -1.06928 0.00012 0.01264 -0.00051 0.01213 -1.05716 D54 1.02535 0.00019 0.01486 -0.00144 0.01342 1.03877 D55 -3.14090 0.00024 0.01265 0.00003 0.01267 -3.12823 Item Value Threshold Converged? Maximum Force 0.003799 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.029397 0.001800 NO RMS Displacement 0.007010 0.001200 NO Predicted change in Energy=-3.026562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304169 -0.000000 0.154779 2 6 0 0.226168 -0.000000 1.717626 3 6 0 1.433396 0.000000 2.665668 4 7 0 1.050190 0.000000 3.985135 5 1 0 1.775385 0.000000 4.687618 6 1 0 0.086337 0.000000 4.281116 7 8 0 2.619450 0.000000 2.370135 8 1 0 -0.372048 0.867694 2.027088 9 1 0 -0.372048 -0.867694 2.027088 10 6 0 1.609319 -0.000000 -0.691446 11 6 0 1.147585 -0.000000 -2.168073 12 1 0 2.014007 -0.000000 -2.839710 13 1 0 0.544905 -0.886971 -2.402264 14 1 0 0.544905 0.886971 -2.402264 15 6 0 2.451699 1.268156 -0.456889 16 1 0 3.301243 1.293691 -1.151259 17 1 0 1.853973 2.172007 -0.637573 18 1 0 2.842058 1.301550 0.560526 19 6 0 2.451699 -1.268156 -0.456889 20 1 0 3.301243 -1.293691 -1.151259 21 1 0 2.842058 -1.301550 0.560526 22 1 0 1.853973 -2.172007 -0.637573 23 1 0 -0.275529 0.870501 -0.178729 24 1 0 -0.275529 -0.870501 -0.178729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564792 0.000000 3 C 2.753129 1.534986 0.000000 4 N 3.902329 2.412594 1.373987 0.000000 5 H 4.765616 3.349764 2.050667 1.009648 0.000000 6 H 4.132082 2.567300 2.103387 1.008274 1.737276 7 O 3.204423 2.480638 1.222319 2.251844 2.466408 8 H 2.171566 1.098417 2.102452 2.570915 3.527432 9 H 2.171566 1.098417 2.102452 2.570915 3.527432 10 C 1.555479 2.777901 3.361721 4.709887 5.381626 11 C 2.471234 3.993453 4.842184 6.153979 6.884376 12 H 3.448263 4.895476 5.535910 6.892566 7.531109 13 H 2.717194 4.226323 5.221118 6.468454 7.250326 14 H 2.717194 4.226323 5.221118 6.468454 7.250326 15 C 2.567926 3.360019 3.520728 4.827424 5.341495 16 H 3.515939 4.400025 4.442006 5.755295 6.172062 17 H 2.783402 3.593651 3.975664 5.170407 5.751647 18 H 2.880893 3.142578 2.847804 4.078330 4.456985 19 C 2.567926 3.360019 3.520728 4.827424 5.341495 20 H 3.515939 4.400025 4.442006 5.755295 6.172062 21 H 2.880893 3.142578 2.847804 4.078330 4.456985 22 H 2.783402 3.593651 3.975664 5.170407 5.751647 23 H 1.097747 2.146074 3.430567 4.455678 5.352135 24 H 1.097747 2.146074 3.430567 4.455678 5.352135 6 7 8 9 10 6 H 0.000000 7 O 3.173091 0.000000 8 H 2.458384 3.133629 0.000000 9 H 2.458384 3.133629 1.735388 0.000000 10 C 5.200562 3.223917 3.474065 3.474065 0.000000 11 C 6.535923 4.770924 4.545498 4.545498 1.547135 12 H 7.377132 5.244907 5.489251 5.489251 2.186050 13 H 6.757556 5.278849 4.851681 4.523310 2.201498 14 H 6.757556 5.278849 4.523310 4.851681 2.201498 15 C 5.445351 3.102970 3.782070 4.324990 1.540403 16 H 6.443597 3.812964 4.876107 5.316628 2.178915 17 H 5.660004 3.788123 3.709018 4.614690 2.186406 18 H 4.809451 2.240150 3.559425 4.145708 2.186575 19 C 5.445351 3.102970 4.324990 3.782070 1.540403 20 H 6.443597 3.812964 5.316628 4.876107 2.178915 21 H 4.809451 2.240150 4.145708 3.559425 2.186575 22 H 5.660004 3.788123 4.614690 3.709018 2.186406 23 H 4.558391 3.954160 2.207929 2.810029 2.138528 24 H 4.558391 3.954160 2.810029 2.207929 2.138528 11 12 13 14 15 11 C 0.000000 12 H 1.096259 0.000000 13 H 1.097628 1.770971 0.000000 14 H 1.097628 1.770971 1.773942 0.000000 15 C 2.497415 2.734526 3.473460 2.750573 0.000000 16 H 2.710312 2.486259 3.730643 3.054150 1.097509 17 H 2.749369 3.097198 3.766317 2.545410 1.098576 18 H 3.465620 3.733806 4.341043 3.771858 1.090242 19 C 2.497415 2.734526 2.750573 3.473460 2.536312 20 H 2.710312 2.486259 3.054150 3.730643 2.786922 21 H 3.465620 3.733806 3.771858 4.341043 2.791219 22 H 2.749369 3.097198 2.545410 3.766317 3.496376 23 H 2.596251 3.616707 2.950582 2.370125 2.770068 24 H 2.596251 3.616707 2.370125 2.950582 3.476924 16 17 18 19 20 16 H 0.000000 17 H 1.769153 0.000000 18 H 1.772320 1.780294 0.000000 19 C 2.786922 3.496376 2.791219 0.000000 20 H 2.587382 3.790716 3.142663 1.097509 0.000000 21 H 3.142663 3.804911 2.603100 1.090242 1.772320 22 H 3.790716 4.344014 3.804911 1.098576 1.769153 23 H 3.730711 2.537565 3.232901 3.476924 4.292184 24 H 4.292184 3.741947 3.870872 2.770068 3.730711 21 22 23 24 21 H 0.000000 22 H 1.780294 0.000000 23 H 3.870872 3.741947 0.000000 24 H 3.232901 2.537565 1.741002 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 0.261282 -1.281148 0.000000 2 6 0 -1.265212 -0.937071 0.000000 3 6 0 -1.854682 0.480218 0.000000 4 7 0 -3.228584 0.464991 0.000000 5 1 0 -3.710795 1.352043 0.000000 6 1 0 -3.772263 -0.384145 0.000000 7 8 0 -1.251831 1.543531 -0.000000 8 1 0 -1.723798 -1.430353 -0.867694 9 1 0 -1.723798 -1.430353 0.867694 10 6 0 1.426590 -0.250822 -0.000000 11 6 0 2.725246 -1.091726 -0.000000 12 1 0 3.604678 -0.437218 -0.000000 13 1 0 2.789190 -1.735139 0.886971 14 1 0 2.789190 -1.735139 -0.886971 15 6 0 1.426590 0.623604 -1.268156 16 1 0 2.323395 1.255755 -1.293691 17 1 0 1.440317 -0.000683 -2.172007 18 1 0 0.551172 1.272570 -1.301550 19 6 0 1.426590 0.623604 1.268156 20 1 0 2.323395 1.255755 1.293691 21 1 0 0.551172 1.272570 1.301550 22 1 0 1.440317 -0.000683 2.172007 23 1 0 0.427069 -1.929062 -0.870501 24 1 0 0.427069 -1.929062 0.870501 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9954952 0.9216890 0.8451420 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 484.8906949617 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= 2.88D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514814/Gau-18797.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000120 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') 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) = -405.763665848 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 -0.000258669 -0.000000000 -0.000267368 2 6 0.000186590 0.000000000 0.000550030 3 6 -0.000381902 0.000000000 0.001974000 4 7 0.000062938 -0.000000000 -0.001406081 5 1 0.000019846 0.000000000 0.000014370 6 1 0.000001443 0.000000000 0.000152586 7 8 0.000238678 0.000000000 0.000002316 8 1 -0.000069230 -0.000049195 -0.000130432 9 1 -0.000069230 0.000049195 -0.000130432 10 6 0.000301011 -0.000000000 -0.000616067 11 6 -0.000205997 0.000000000 0.000195739 12 1 0.000061827 -0.000000000 -0.000051635 13 1 0.000036581 0.000013680 -0.000003117 14 1 0.000036581 -0.000013680 -0.000003117 15 6 -0.000362282 0.000406853 -0.000217558 16 1 0.000034486 -0.000024993 0.000049472 17 1 0.000016172 0.000016050 -0.000079343 18 1 0.000191965 0.000106717 0.000110572 19 6 -0.000362282 -0.000406853 -0.000217558 20 1 0.000034486 0.000024993 0.000049472 21 1 0.000191965 -0.000106717 0.000110572 22 1 0.000016172 -0.000016050 -0.000079343 23 1 0.000139425 -0.000064831 -0.000003539 24 1 0.000139425 0.000064831 -0.000003539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974000 RMS 0.000334740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001824172 RMS 0.000331117 Search for a local minimum. Step number 9 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 3 4 5 6 7 8 9 DE= -4.02D-05 DEPred=-3.03D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 1.5213D+00 1.7381D-01 Trust test= 1.33D+00 RLast= 5.79D-02 DXMaxT set to 9.05D-01 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00328 0.01267 0.02315 0.02685 0.03120 Eigenvalues --- 0.03120 0.04196 0.04526 0.04939 0.05273 Eigenvalues --- 0.05316 0.05382 0.05392 0.05473 0.05562 Eigenvalues --- 0.05586 0.05817 0.10516 0.11506 0.13407 Eigenvalues --- 0.13615 0.14005 0.14115 0.15743 0.15893 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16022 0.16108 0.16183 0.16417 0.20657 Eigenvalues --- 0.24495 0.26558 0.27857 0.28519 0.28548 Eigenvalues --- 0.28680 0.29109 0.31776 0.34671 0.34798 Eigenvalues --- 0.34812 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34834 0.34892 Eigenvalues --- 0.37118 0.38622 0.41002 0.56496 0.80394 Eigenvalues --- 0.91756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-2.11077253D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47062 -0.51051 0.03988 Iteration 1 RMS(Cart)= 0.00353322 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 ClnCor: largest displacement from symmetrization is 3.00D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95703 0.00103 0.00042 0.00115 0.00157 2.95860 R2 2.93943 0.00039 -0.00080 0.00096 0.00016 2.93959 R3 2.07444 -0.00012 -0.00001 -0.00024 -0.00026 2.07419 R4 2.07444 -0.00012 -0.00001 -0.00024 -0.00026 2.07419 R5 2.90070 0.00042 0.00018 0.00038 0.00057 2.90127 R6 2.07571 -0.00004 0.00000 -0.00008 -0.00007 2.07563 R7 2.07571 -0.00004 0.00000 -0.00008 -0.00007 2.07563 R8 2.59646 -0.00121 -0.00017 -0.00185 -0.00202 2.59444 R9 2.30985 0.00023 0.00090 -0.00022 0.00068 2.31053 R10 1.90796 0.00003 0.00010 -0.00013 -0.00003 1.90793 R11 1.90536 0.00004 -0.00007 0.00008 0.00002 1.90538 R12 2.92366 -0.00011 0.00057 -0.00083 -0.00025 2.92341 R13 2.91094 0.00033 0.00021 0.00032 0.00053 2.91147 R14 2.91094 0.00033 0.00021 0.00032 0.00053 2.91147 R15 2.07163 0.00008 -0.00009 0.00015 0.00007 2.07169 R16 2.07422 -0.00003 -0.00000 -0.00007 -0.00007 2.07414 R17 2.07422 -0.00003 -0.00000 -0.00007 -0.00007 2.07414 R18 2.07399 -0.00001 -0.00010 0.00008 -0.00003 2.07397 R19 2.07601 0.00002 0.00006 -0.00012 -0.00006 2.07595 R20 2.06026 0.00017 0.00020 0.00027 0.00047 2.06073 R21 2.07399 -0.00001 -0.00010 0.00008 -0.00003 2.07397 R22 2.06026 0.00017 0.00020 0.00027 0.00047 2.06073 R23 2.07601 0.00002 0.00006 -0.00012 -0.00006 2.07595 A1 2.19590 0.00182 -0.00046 0.00146 0.00100 2.19690 A2 1.85158 -0.00051 -0.00017 -0.00038 -0.00055 1.85103 A3 1.85158 -0.00051 -0.00017 -0.00038 -0.00055 1.85103 A4 1.85231 -0.00061 0.00058 -0.00072 -0.00013 1.85218 A5 1.85231 -0.00061 0.00058 -0.00072 -0.00013 1.85218 A6 1.83140 0.00025 -0.00042 0.00073 0.00031 1.83170 A7 2.18664 0.00171 0.00281 0.00024 0.00304 2.18969 A8 1.88444 -0.00059 -0.00032 -0.00119 -0.00151 1.88294 A9 1.88444 -0.00059 -0.00032 -0.00119 -0.00151 1.88294 A10 1.82794 -0.00045 -0.00107 0.00107 0.00000 1.82794 A11 1.82794 -0.00045 -0.00107 0.00107 0.00000 1.82794 A12 1.82145 0.00018 -0.00057 0.00006 -0.00051 1.82094 A13 1.95386 -0.00030 -0.00063 0.00058 -0.00005 1.95382 A14 2.23168 0.00022 0.00111 -0.00139 -0.00028 2.23140 A15 2.09765 0.00008 -0.00049 0.00081 0.00032 2.09797 A16 2.05764 -0.00010 -0.00077 -0.00018 -0.00095 2.05669 A17 2.15139 0.00019 0.00049 0.00066 0.00115 2.15254 A18 2.07416 -0.00009 0.00029 -0.00049 -0.00020 2.07396 A19 1.84297 -0.00002 0.00079 -0.00105 -0.00026 1.84270 A20 1.95628 -0.00004 -0.00080 -0.00009 -0.00089 1.95539 A21 1.95628 -0.00004 -0.00080 -0.00009 -0.00089 1.95539 A22 1.88445 -0.00012 -0.00030 -0.00002 -0.00031 1.88414 A23 1.88445 -0.00012 -0.00030 -0.00002 -0.00031 1.88414 A24 1.93427 0.00031 0.00140 0.00116 0.00255 1.93682 A25 1.92716 -0.00000 -0.00006 -0.00025 -0.00031 1.92685 A26 1.94712 0.00001 -0.00006 -0.00004 -0.00010 1.94702 A27 1.94712 0.00001 -0.00006 -0.00004 -0.00010 1.94702 A28 1.87889 -0.00001 0.00017 -0.00000 0.00017 1.87905 A29 1.87889 -0.00001 0.00017 -0.00000 0.00017 1.87905 A30 1.88177 0.00001 -0.00014 0.00035 0.00020 1.88197 A31 1.92423 -0.00005 0.00012 -0.00007 0.00005 1.92427 A32 1.93345 -0.00002 -0.00055 0.00011 -0.00044 1.93301 A33 1.94241 0.00024 0.00039 0.00027 0.00065 1.94306 A34 1.87335 -0.00001 0.00001 0.00006 0.00007 1.87342 A35 1.88867 -0.00012 0.00012 -0.00077 -0.00064 1.88803 A36 1.89979 -0.00005 -0.00009 0.00038 0.00029 1.90009 A37 1.92423 -0.00005 0.00012 -0.00007 0.00005 1.92427 A38 1.94241 0.00024 0.00039 0.00027 0.00065 1.94306 A39 1.93345 -0.00002 -0.00055 0.00011 -0.00044 1.93301 A40 1.88867 -0.00012 0.00012 -0.00077 -0.00064 1.88803 A41 1.87335 -0.00001 0.00001 0.00006 0.00007 1.87342 A42 1.89979 -0.00005 -0.00009 0.00038 0.00029 1.90009 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.16165 0.00018 0.00048 0.00054 0.00102 2.16267 D3 -2.16165 -0.00018 -0.00048 -0.00054 -0.00102 -2.16267 D4 -2.17084 -0.00007 -0.00031 0.00025 -0.00006 -2.17090 D5 -0.00919 0.00011 0.00018 0.00078 0.00096 -0.00823 D6 1.95069 -0.00025 -0.00079 -0.00029 -0.00108 1.94961 D7 2.17084 0.00007 0.00031 -0.00025 0.00006 2.17090 D8 -1.95069 0.00025 0.00079 0.00029 0.00108 -1.94961 D9 0.00919 -0.00011 -0.00018 -0.00078 -0.00096 0.00823 D10 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D11 -1.09398 -0.00018 -0.00030 -0.00070 -0.00100 -1.09499 D12 1.09398 0.00018 0.00030 0.00070 0.00100 1.09499 D13 -0.97106 0.00012 -0.00001 -0.00011 -0.00012 -0.97117 D14 1.07655 -0.00006 -0.00031 -0.00081 -0.00112 1.07543 D15 -3.01867 0.00029 0.00029 0.00059 0.00089 -3.01778 D16 0.97106 -0.00012 0.00001 0.00011 0.00012 0.97117 D17 3.01867 -0.00029 -0.00029 -0.00059 -0.00089 3.01778 D18 -1.07655 0.00006 0.00031 0.00081 0.00112 -1.07543 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.95585 -0.00007 -0.00071 0.00043 -0.00028 0.95557 D22 -2.18574 -0.00007 -0.00071 0.00043 -0.00028 -2.18602 D23 -0.95585 0.00007 0.00071 -0.00043 0.00028 -0.95557 D24 2.18574 0.00007 0.00071 -0.00043 0.00028 2.18602 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D30 -1.05294 -0.00001 0.00013 -0.00019 -0.00006 -1.05300 D31 1.05294 0.00001 -0.00013 0.00019 0.00006 1.05300 D32 1.04612 0.00012 0.00066 0.00068 0.00135 1.04747 D33 3.13477 0.00011 0.00080 0.00049 0.00128 3.13606 D34 -1.04253 0.00013 0.00053 0.00087 0.00141 -1.04112 D35 -1.04612 -0.00012 -0.00066 -0.00068 -0.00135 -1.04747 D36 1.04253 -0.00013 -0.00053 -0.00087 -0.00141 1.04112 D37 -3.13477 -0.00011 -0.00080 -0.00049 -0.00128 -3.13606 D38 -3.02603 0.00008 -0.00558 0.00033 -0.00525 -3.03128 D39 -0.95495 0.00003 -0.00584 0.00042 -0.00541 -0.96037 D40 1.16124 0.00012 -0.00606 0.00116 -0.00490 1.15634 D41 -1.00340 -0.00003 -0.00525 -0.00101 -0.00626 -1.00966 D42 1.06767 -0.00009 -0.00551 -0.00091 -0.00642 1.06125 D43 -3.09932 0.00000 -0.00573 -0.00017 -0.00591 -3.10523 D44 1.05716 -0.00008 -0.00500 -0.00038 -0.00537 1.05178 D45 3.12823 -0.00013 -0.00525 -0.00028 -0.00553 3.12269 D46 -1.03877 -0.00004 -0.00548 0.00046 -0.00502 -1.04379 D47 3.02603 -0.00008 0.00558 -0.00033 0.00525 3.03128 D48 -1.16124 -0.00012 0.00606 -0.00116 0.00490 -1.15634 D49 0.95495 -0.00003 0.00584 -0.00042 0.00541 0.96037 D50 1.00340 0.00003 0.00525 0.00101 0.00626 1.00966 D51 3.09932 -0.00000 0.00573 0.00017 0.00591 3.10523 D52 -1.06767 0.00009 0.00551 0.00091 0.00642 -1.06125 D53 -1.05716 0.00008 0.00500 0.00038 0.00537 -1.05178 D54 1.03877 0.00004 0.00548 -0.00046 0.00502 1.04379 D55 -3.12823 0.00013 0.00525 0.00028 0.00553 -3.12269 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.014782 0.001800 NO RMS Displacement 0.003532 0.001200 NO Predicted change in Energy=-1.055465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306477 -0.000000 0.155355 2 6 0 0.229053 -0.000000 1.719061 3 6 0 1.434004 0.000000 2.670479 4 7 0 1.047546 0.000000 3.987884 5 1 0 1.771504 0.000000 4.691616 6 1 0 0.083230 0.000000 4.282380 7 8 0 2.621104 0.000000 2.377671 8 1 0 -0.370109 0.867492 2.027115 9 1 0 -0.370109 -0.867492 2.027115 10 6 0 1.610511 -0.000000 -0.692742 11 6 0 1.146366 -0.000000 -2.168472 12 1 0 2.011903 -0.000000 -2.841304 13 1 0 0.543381 -0.887006 -2.401566 14 1 0 0.543381 0.887006 -2.401566 15 6 0 2.451737 1.269502 -0.459492 16 1 0 3.303587 1.293161 -1.151077 17 1 0 1.853929 2.172202 -0.645395 18 1 0 2.839387 1.306848 0.559086 19 6 0 2.451737 -1.269502 -0.459492 20 1 0 3.303587 -1.293161 -1.151077 21 1 0 2.839387 -1.306848 0.559086 22 1 0 1.853929 -2.172202 -0.645395 23 1 0 -0.273456 0.870496 -0.177311 24 1 0 -0.273456 -0.870496 -0.177311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565621 0.000000 3 C 2.756295 1.535285 0.000000 4 N 3.903519 2.411947 1.372919 0.000000 5 H 4.766967 3.348917 2.049123 1.009631 0.000000 6 H 4.133059 2.567463 2.103049 1.008282 1.737166 7 O 3.208767 2.481063 1.222679 2.251416 2.464987 8 H 2.171128 1.098378 2.102684 2.570389 3.526842 9 H 2.171128 1.098378 2.102684 2.570389 3.526842 10 C 1.555562 2.779428 3.367849 4.714360 5.386764 11 C 2.470948 3.994292 4.847492 6.157149 6.888513 12 H 3.447962 4.896476 5.541995 6.896941 7.536755 13 H 2.716753 4.226718 5.225478 6.470397 7.253158 14 H 2.716753 4.226718 5.225478 6.470397 7.253158 15 C 2.567453 3.361258 3.527625 4.833482 5.348670 16 H 3.515921 4.400309 4.446560 5.759419 6.177103 17 H 2.784649 3.598518 3.986203 5.180346 5.762720 18 H 2.878625 3.141215 2.853232 4.083528 4.463858 19 C 2.567453 3.361258 3.527625 4.833482 5.348670 20 H 3.515921 4.400309 4.446560 5.759419 6.177103 21 H 2.878625 3.141215 2.853232 4.083528 4.463858 22 H 2.784649 3.598518 3.986203 5.180346 5.762720 23 H 1.097612 2.146277 3.432650 4.455520 5.352203 24 H 1.097612 2.146277 3.432650 4.455520 5.352203 6 7 8 9 10 6 H 0.000000 7 O 3.173125 0.000000 8 H 2.458511 3.134133 0.000000 9 H 2.458511 3.134133 1.734983 0.000000 10 C 5.204270 3.232450 3.474625 3.474625 0.000000 11 C 6.537870 4.779358 4.544798 4.544798 1.547001 12 H 7.380152 5.254410 5.488901 5.488901 2.185734 13 H 6.758229 5.286286 4.850355 4.521954 2.201279 14 H 6.758229 5.286286 4.521954 4.850355 2.201279 15 C 5.450396 3.112847 3.782545 4.325827 1.540682 16 H 6.447125 3.819700 4.876284 5.316519 2.179184 17 H 5.668933 3.800782 3.713614 4.618267 2.186310 18 H 4.813229 2.250056 3.556544 4.145326 2.187477 19 C 5.450396 3.112847 4.325827 3.782545 1.540682 20 H 6.447125 3.819700 5.316519 4.876284 2.179184 21 H 4.813229 2.250056 4.145326 3.556544 2.187477 22 H 5.668933 3.800782 4.618267 3.713614 2.186310 23 H 4.557832 3.957799 2.206546 2.808814 2.138403 24 H 4.557832 3.957799 2.808814 2.206546 2.138403 11 12 13 14 15 11 C 0.000000 12 H 1.096293 0.000000 13 H 1.097589 1.771075 0.000000 14 H 1.097589 1.771075 1.774012 0.000000 15 C 2.497247 2.734614 3.473327 2.749505 0.000000 16 H 2.713109 2.489494 3.733040 3.057355 1.097496 17 H 2.745700 3.092803 3.763034 2.540354 1.098545 18 H 3.466085 3.735670 4.341670 3.770062 1.090490 19 C 2.497247 2.734614 2.749505 3.473327 2.539004 20 H 2.713109 2.489494 3.057355 3.733040 2.787684 21 H 3.466085 3.735670 3.770062 4.341670 2.797383 22 H 2.745700 3.092803 2.540354 3.763034 3.498179 23 H 2.595839 3.616281 2.950144 2.369559 2.768666 24 H 2.595839 3.616281 2.369559 2.950144 3.476478 16 17 18 19 20 16 H 0.000000 17 H 1.769162 0.000000 18 H 1.772097 1.780657 0.000000 19 C 2.787684 3.498179 2.797383 0.000000 20 H 2.586323 3.790246 3.146456 1.097496 0.000000 21 H 3.146456 3.811258 2.613695 1.090490 1.772097 22 H 3.790246 4.344403 3.811258 1.098545 1.769162 23 H 3.731234 2.537579 3.228386 3.476478 4.292420 24 H 4.292420 3.742042 3.869483 2.768666 3.731234 21 22 23 24 21 H 0.000000 22 H 1.780657 0.000000 23 H 3.869483 3.742042 0.000000 24 H 3.228386 2.537579 1.740992 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 0.263568 -1.279075 -0.000000 2 6 0 -1.263974 -0.935874 -0.000000 3 6 0 -1.858848 0.479480 -0.000000 4 7 0 -3.231615 0.459073 -0.000000 5 1 0 -3.716326 1.344743 -0.000000 6 1 0 -3.773062 -0.391497 -0.000000 7 8 0 -1.259502 1.545185 -0.000000 8 1 0 -1.720920 -1.430943 -0.867492 9 1 0 -1.720920 -1.430943 0.867492 10 6 0 1.429258 -0.249055 0.000000 11 6 0 2.727319 -1.090630 0.000000 12 1 0 3.606954 -0.436336 0.000000 13 1 0 2.790827 -1.733973 0.887006 14 1 0 2.790827 -1.733973 -0.887006 15 6 0 1.429258 0.623909 -1.269502 16 1 0 2.323306 1.260002 -1.293161 17 1 0 1.448672 -0.001837 -2.172202 18 1 0 0.551289 1.269620 -1.306848 19 6 0 1.429258 0.623909 1.269502 20 1 0 2.323306 1.260002 1.293161 21 1 0 0.551289 1.269620 1.306848 22 1 0 1.448672 -0.001837 2.172202 23 1 0 0.429185 -1.926809 -0.870496 24 1 0 0.429185 -1.926809 0.870496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9946653 0.9195424 0.8435755 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 484.6570043777 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= 2.89D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514814/Gau-18797.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000581 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') 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) = -405.763679089 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000069699 -0.000000000 0.000010519 2 6 -0.000013835 0.000000000 0.000331172 3 6 0.000102056 0.000000000 0.000764487 4 7 -0.000001086 -0.000000000 -0.000622487 5 1 0.000012160 0.000000000 0.000087790 6 1 -0.000007809 0.000000000 0.000077653 7 8 -0.000126976 -0.000000000 -0.000151937 8 1 -0.000046610 -0.000012990 -0.000061755 9 1 -0.000046610 0.000012990 -0.000061755 10 6 0.000119435 -0.000000000 -0.000380576 11 6 -0.000095219 0.000000000 0.000148728 12 1 0.000029574 -0.000000000 -0.000080972 13 1 0.000031033 0.000009656 -0.000026132 14 1 0.000031033 -0.000009656 -0.000026132 15 6 -0.000206872 0.000078006 -0.000062316 16 1 0.000030338 -0.000013956 0.000020969 17 1 0.000015709 0.000001675 -0.000020959 18 1 0.000121051 0.000031781 0.000083507 19 6 -0.000206872 -0.000078006 -0.000062316 20 1 0.000030338 0.000013956 0.000020969 21 1 0.000121051 -0.000031781 0.000083507 22 1 0.000015709 -0.000001675 -0.000020959 23 1 0.000081049 -0.000016481 -0.000025502 24 1 0.000081049 0.000016481 -0.000025502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764487 RMS 0.000145970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561797 RMS 0.000097888 Search for a local minimum. Step number 10 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 3 4 5 6 7 8 9 10 DE= -1.32D-05 DEPred=-1.06D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 1.5213D+00 7.4878D-02 Trust test= 1.25D+00 RLast= 2.50D-02 DXMaxT set to 9.05D-01 ITU= 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00331 0.01268 0.02312 0.02670 0.03120 Eigenvalues --- 0.03120 0.04197 0.04516 0.04942 0.05288 Eigenvalues --- 0.05306 0.05340 0.05389 0.05476 0.05563 Eigenvalues --- 0.05571 0.05793 0.10594 0.11301 0.13266 Eigenvalues --- 0.13620 0.14020 0.14125 0.15746 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16021 0.16101 0.16173 0.16388 0.21446 Eigenvalues --- 0.23722 0.26570 0.27469 0.28448 0.28519 Eigenvalues --- 0.28703 0.28940 0.31065 0.34693 0.34724 Eigenvalues --- 0.34803 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34818 0.34905 Eigenvalues --- 0.35778 0.37397 0.41653 0.53105 0.77344 Eigenvalues --- 0.84947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-3.47316132D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45976 -0.51118 -0.00331 0.05472 Iteration 1 RMS(Cart)= 0.00117926 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95860 0.00037 0.00079 0.00036 0.00115 2.95975 R2 2.93959 0.00020 0.00034 0.00046 0.00080 2.94039 R3 2.07419 -0.00005 -0.00014 -0.00003 -0.00017 2.07402 R4 2.07419 -0.00005 -0.00014 -0.00003 -0.00017 2.07402 R5 2.90127 0.00009 0.00027 -0.00016 0.00011 2.90138 R6 2.07563 -0.00000 -0.00004 0.00002 -0.00002 2.07561 R7 2.07563 -0.00000 -0.00004 0.00002 -0.00002 2.07561 R8 2.59444 -0.00044 -0.00100 -0.00018 -0.00118 2.59326 R9 2.31053 -0.00009 0.00016 -0.00012 0.00003 2.31056 R10 1.90793 0.00007 0.00005 0.00008 0.00012 1.90805 R11 1.90538 0.00003 0.00007 -0.00007 -0.00000 1.90537 R12 2.92341 -0.00001 -0.00019 0.00013 -0.00006 2.92334 R13 2.91147 0.00006 0.00023 -0.00016 0.00007 2.91154 R14 2.91147 0.00006 0.00023 -0.00016 0.00007 2.91154 R15 2.07169 0.00007 0.00007 0.00013 0.00020 2.07189 R16 2.07414 -0.00002 -0.00004 -0.00001 -0.00005 2.07409 R17 2.07414 -0.00002 -0.00004 -0.00001 -0.00005 2.07409 R18 2.07397 0.00001 -0.00000 0.00007 0.00007 2.07403 R19 2.07595 -0.00000 -0.00003 -0.00003 -0.00006 2.07589 R20 2.06073 0.00012 0.00022 0.00012 0.00035 2.06108 R21 2.07397 0.00001 -0.00000 0.00007 0.00007 2.07403 R22 2.06073 0.00012 0.00022 0.00012 0.00035 2.06108 R23 2.07595 -0.00000 -0.00003 -0.00003 -0.00006 2.07589 A1 2.19690 0.00056 0.00073 0.00075 0.00148 2.19838 A2 1.85103 -0.00013 -0.00024 0.00009 -0.00015 1.85088 A3 1.85103 -0.00013 -0.00024 0.00009 -0.00015 1.85088 A4 1.85218 -0.00022 -0.00029 -0.00052 -0.00081 1.85137 A5 1.85218 -0.00022 -0.00029 -0.00052 -0.00081 1.85137 A6 1.83170 0.00009 0.00034 -0.00000 0.00034 1.83204 A7 2.18969 0.00022 0.00090 -0.00096 -0.00005 2.18963 A8 1.88294 -0.00012 -0.00070 0.00008 -0.00063 1.88231 A9 1.88294 -0.00012 -0.00070 0.00008 -0.00063 1.88231 A10 1.82794 -0.00001 0.00022 0.00049 0.00071 1.82866 A11 1.82794 -0.00001 0.00022 0.00049 0.00071 1.82866 A12 1.82094 0.00002 -0.00004 -0.00005 -0.00009 1.82086 A13 1.95382 -0.00004 0.00016 0.00004 0.00020 1.95402 A14 2.23140 -0.00018 -0.00049 -0.00079 -0.00128 2.23012 A15 2.09797 0.00023 0.00032 0.00075 0.00107 2.09904 A16 2.05669 0.00002 -0.00033 0.00044 0.00011 2.05680 A17 2.15254 0.00006 0.00050 -0.00005 0.00044 2.15298 A18 2.07396 -0.00008 -0.00017 -0.00039 -0.00056 2.07341 A19 1.84270 0.00000 -0.00025 0.00015 -0.00009 1.84261 A20 1.95539 -0.00001 -0.00028 -0.00005 -0.00033 1.95506 A21 1.95539 -0.00001 -0.00028 -0.00005 -0.00033 1.95506 A22 1.88414 -0.00002 -0.00006 0.00019 0.00013 1.88426 A23 1.88414 -0.00002 -0.00006 0.00019 0.00013 1.88426 A24 1.93682 0.00006 0.00088 -0.00039 0.00049 1.93731 A25 1.92685 0.00005 -0.00010 0.00031 0.00021 1.92706 A26 1.94702 0.00002 -0.00004 0.00021 0.00017 1.94720 A27 1.94702 0.00002 -0.00004 0.00021 0.00017 1.94720 A28 1.87905 -0.00004 0.00003 -0.00035 -0.00032 1.87873 A29 1.87905 -0.00004 0.00003 -0.00035 -0.00032 1.87873 A30 1.88197 -0.00001 0.00013 -0.00007 0.00005 1.88203 A31 1.92427 -0.00002 -0.00009 -0.00008 -0.00017 1.92411 A32 1.93301 0.00001 -0.00006 0.00014 0.00008 1.93309 A33 1.94306 0.00009 0.00025 0.00013 0.00038 1.94344 A34 1.87342 -0.00000 0.00004 -0.00004 -0.00000 1.87342 A35 1.88803 -0.00006 -0.00040 -0.00015 -0.00055 1.88748 A36 1.90009 -0.00002 0.00025 -0.00002 0.00023 1.90032 A37 1.92427 -0.00002 -0.00009 -0.00008 -0.00017 1.92411 A38 1.94306 0.00009 0.00025 0.00013 0.00038 1.94344 A39 1.93301 0.00001 -0.00006 0.00014 0.00008 1.93309 A40 1.88803 -0.00006 -0.00040 -0.00015 -0.00055 1.88748 A41 1.87342 -0.00000 0.00004 -0.00004 -0.00000 1.87342 A42 1.90009 -0.00002 0.00025 -0.00002 0.00023 1.90032 D1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.16267 0.00004 0.00036 -0.00001 0.00035 2.16302 D3 -2.16267 -0.00004 -0.00036 0.00001 -0.00035 -2.16302 D4 -2.17090 -0.00001 0.00009 0.00004 0.00012 -2.17078 D5 -0.00823 0.00004 0.00045 0.00003 0.00048 -0.00775 D6 1.94961 -0.00005 -0.00028 0.00005 -0.00023 1.94938 D7 2.17090 0.00001 -0.00009 -0.00004 -0.00012 2.17078 D8 -1.94961 0.00005 0.00028 -0.00005 0.00023 -1.94938 D9 0.00823 -0.00004 -0.00045 -0.00003 -0.00048 0.00775 D10 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D11 -1.09499 -0.00003 -0.00037 0.00030 -0.00007 -1.09506 D12 1.09499 0.00003 0.00037 -0.00030 0.00007 1.09506 D13 -0.97117 0.00004 -0.00007 0.00022 0.00015 -0.97102 D14 1.07543 0.00002 -0.00044 0.00052 0.00008 1.07552 D15 -3.01778 0.00007 0.00030 -0.00008 0.00022 -3.01756 D16 0.97117 -0.00004 0.00007 -0.00022 -0.00015 0.97102 D17 3.01778 -0.00007 -0.00030 0.00008 -0.00022 3.01756 D18 -1.07543 -0.00002 0.00044 -0.00052 -0.00008 -1.07552 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.95557 0.00001 0.00006 0.00016 0.00022 0.95579 D22 -2.18602 0.00001 0.00006 0.00016 0.00022 -2.18580 D23 -0.95557 -0.00001 -0.00006 -0.00016 -0.00022 -0.95579 D24 2.18602 -0.00001 -0.00006 -0.00016 -0.00022 2.18580 D25 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -1.05300 -0.00001 -0.00005 -0.00010 -0.00015 -1.05316 D31 1.05300 0.00001 0.00005 0.00010 0.00015 1.05316 D32 1.04747 0.00003 0.00049 -0.00012 0.00036 1.04783 D33 3.13606 0.00002 0.00044 -0.00022 0.00021 3.13627 D34 -1.04112 0.00003 0.00054 -0.00003 0.00052 -1.04060 D35 -1.04747 -0.00003 -0.00049 0.00012 -0.00036 -1.04783 D36 1.04112 -0.00003 -0.00054 0.00003 -0.00052 1.04060 D37 -3.13606 -0.00002 -0.00044 0.00022 -0.00021 -3.13627 D38 -3.03128 0.00000 -0.00077 -0.00033 -0.00110 -3.03238 D39 -0.96037 -0.00001 -0.00081 -0.00034 -0.00116 -0.96152 D40 1.15634 0.00004 -0.00037 -0.00018 -0.00055 1.15579 D41 -1.00966 -0.00001 -0.00126 -0.00006 -0.00132 -1.01097 D42 1.06125 -0.00003 -0.00130 -0.00007 -0.00137 1.05988 D43 -3.10523 0.00002 -0.00086 0.00009 -0.00076 -3.10599 D44 1.05178 -0.00001 -0.00087 0.00007 -0.00080 1.05098 D45 3.12269 -0.00003 -0.00092 0.00006 -0.00086 3.12184 D46 -1.04379 0.00002 -0.00047 0.00022 -0.00025 -1.04403 D47 3.03128 -0.00000 0.00077 0.00033 0.00110 3.03238 D48 -1.15634 -0.00004 0.00037 0.00018 0.00055 -1.15579 D49 0.96037 0.00001 0.00081 0.00034 0.00116 0.96152 D50 1.00966 0.00001 0.00126 0.00006 0.00132 1.01097 D51 3.10523 -0.00002 0.00086 -0.00009 0.00076 3.10599 D52 -1.06125 0.00003 0.00130 0.00007 0.00137 -1.05988 D53 -1.05178 0.00001 0.00087 -0.00007 0.00080 -1.05098 D54 1.04379 -0.00002 0.00047 -0.00022 0.00025 1.04403 D55 -3.12269 0.00003 0.00092 -0.00006 0.00086 -3.12184 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.003828 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-1.723188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307480 -0.000000 0.156034 2 6 0 0.228963 -0.000000 1.720297 3 6 0 1.433365 0.000000 2.672504 4 7 0 1.046525 0.000000 3.989148 5 1 0 1.770152 0.000000 4.693315 6 1 0 0.082216 0.000000 4.283660 7 8 0 2.620291 0.000000 2.378919 8 1 0 -0.370791 0.867453 2.027266 9 1 0 -0.370791 -0.867453 2.027266 10 6 0 1.611190 -0.000000 -0.693337 11 6 0 1.145738 -0.000000 -2.168620 12 1 0 2.010618 -0.000000 -2.842468 13 1 0 0.542672 -0.887000 -2.401390 14 1 0 0.542672 0.887000 -2.401390 15 6 0 2.452231 1.269748 -0.460504 16 1 0 3.304230 1.293001 -1.151976 17 1 0 1.854473 2.172309 -0.647042 18 1 0 2.840325 1.307743 0.558078 19 6 0 2.452231 -1.269748 -0.460504 20 1 0 3.304230 -1.293001 -1.151976 21 1 0 2.840325 -1.307743 0.558078 22 1 0 1.854473 -2.172309 -0.647042 23 1 0 -0.272105 0.870538 -0.176834 24 1 0 -0.272105 -0.870538 -0.176834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566232 0.000000 3 C 2.756853 1.535344 0.000000 4 N 3.903709 2.411657 1.372296 0.000000 5 H 4.767214 3.348747 2.048684 1.009697 0.000000 6 H 4.133769 2.567561 2.102719 1.008280 1.736936 7 O 3.207851 2.480369 1.222696 2.251572 2.465597 8 H 2.171183 1.098367 2.103279 2.571038 3.527596 9 H 2.171183 1.098367 2.103279 2.571038 3.527596 10 C 1.555985 2.781399 3.370535 4.716408 5.388997 11 C 2.471172 3.995516 4.849661 6.158567 6.890287 12 H 3.448433 4.898277 5.545101 6.899308 7.539619 13 H 2.717076 4.227704 5.227285 6.471446 7.254538 14 H 2.717076 4.227704 5.227285 6.471446 7.254538 15 C 2.567554 3.363194 3.530735 4.836080 5.351574 16 H 3.516141 4.402165 4.449565 5.761964 6.180022 17 H 2.785147 3.600763 3.989441 5.183238 5.765887 18 H 2.878738 3.143271 2.856663 4.086581 4.467175 19 C 2.567554 3.363194 3.530735 4.836080 5.351574 20 H 3.516141 4.402165 4.449565 5.761964 6.180022 21 H 2.878738 3.143271 2.856663 4.086581 4.467175 22 H 2.785147 3.600763 3.989441 5.183238 5.765887 23 H 1.097523 2.146628 3.432957 4.455561 5.352290 24 H 1.097523 2.146628 3.432957 4.455561 5.352290 6 7 8 9 10 6 H 0.000000 7 O 3.173305 0.000000 8 H 2.459473 3.134119 0.000000 9 H 2.459473 3.134119 1.734906 0.000000 10 C 5.206560 3.233735 3.475975 3.475975 0.000000 11 C 6.539343 4.780629 4.545084 4.545084 1.546967 12 H 7.382441 5.256861 5.489798 5.489798 2.185934 13 H 6.759341 5.287213 4.850310 4.521923 2.201351 14 H 6.759341 5.287213 4.521923 4.850310 2.201351 15 C 5.453103 3.114936 3.784216 4.327364 1.540721 16 H 6.449757 3.821890 4.877954 5.317980 2.179124 17 H 5.672005 3.802873 3.715692 4.619942 2.186380 18 H 4.816360 2.252569 3.558600 4.147439 2.187922 19 C 5.453103 3.114936 4.327364 3.784216 1.540721 20 H 6.449757 3.821890 5.317980 4.877954 2.179124 21 H 4.816360 2.252569 4.147439 3.558600 2.187922 22 H 5.672005 3.802873 4.619942 3.715692 2.186380 23 H 4.558442 3.956724 2.206310 2.808631 2.138086 24 H 4.558442 3.956724 2.808631 2.206310 2.138086 11 12 13 14 15 11 C 0.000000 12 H 1.096398 0.000000 13 H 1.097561 1.770927 0.000000 14 H 1.097561 1.770927 1.774000 0.000000 15 C 2.497367 2.735148 3.473474 2.749537 0.000000 16 H 2.713761 2.490592 3.733583 3.058116 1.097531 17 H 2.745256 3.092443 3.762703 2.539799 1.098512 18 H 3.466511 3.736619 4.342184 3.770237 1.090674 19 C 2.497367 2.735148 2.749537 3.473474 2.539496 20 H 2.713761 2.490592 3.058116 3.733583 2.787780 21 H 3.466511 3.736619 3.770237 4.342184 2.798497 22 H 2.745256 3.092443 2.539799 3.762703 3.498553 23 H 2.595251 3.615835 2.949822 2.369131 2.768004 24 H 2.595251 3.615835 2.369131 2.949822 3.476104 16 17 18 19 20 16 H 0.000000 17 H 1.769163 0.000000 18 H 1.771922 1.780925 0.000000 19 C 2.787780 3.498553 2.798497 0.000000 20 H 2.586001 3.790135 3.146960 1.097531 0.000000 21 H 3.146960 3.812477 2.615485 1.090674 1.771922 22 H 3.790135 4.344618 3.812477 1.098512 1.769163 23 H 3.730891 2.537329 3.227765 3.476104 4.292082 24 H 4.292082 3.741971 3.869396 2.768004 3.730891 21 22 23 24 21 H 0.000000 22 H 1.780925 0.000000 23 H 3.869396 3.741971 0.000000 24 H 3.227765 2.537329 1.741075 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 0.264013 -1.277832 0.000000 2 6 0 -1.264495 -0.936152 -0.000000 3 6 0 -1.860847 0.478643 -0.000000 4 7 0 -3.232974 0.457111 -0.000000 5 1 0 -3.718550 1.342382 -0.000000 6 1 0 -3.774092 -0.393665 -0.000000 7 8 0 -1.261228 1.544215 -0.000000 8 1 0 -1.720353 -1.432265 -0.867453 9 1 0 -1.720353 -1.432265 0.867453 10 6 0 1.430430 -0.247996 0.000000 11 6 0 2.728051 -1.090186 0.000000 12 1 0 3.608226 -0.436443 0.000000 13 1 0 2.791483 -1.733496 0.887000 14 1 0 2.791483 -1.733496 -0.887000 15 6 0 1.430430 0.624679 -1.269748 16 1 0 2.324152 1.261306 -1.293001 17 1 0 1.450721 -0.001181 -2.172309 18 1 0 0.552315 1.270466 -1.307743 19 6 0 1.430430 0.624679 1.269748 20 1 0 2.324152 1.261306 1.293001 21 1 0 0.552315 1.270466 1.307743 22 1 0 1.450721 -0.001181 2.172309 23 1 0 0.430180 -1.925219 -0.870538 24 1 0 0.430180 -1.925219 0.870538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9946858 0.9187757 0.8429875 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 484.5729400938 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= 2.90D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514814/Gau-18797.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000237 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') 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) = -405.763681224 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 0.000020935 0.000000000 0.000026278 2 6 -0.000017832 0.000000000 0.000037529 3 6 0.000054771 0.000000000 0.000061913 4 7 0.000053461 -0.000000000 -0.000090661 5 1 -0.000004092 0.000000000 0.000052575 6 1 -0.000026953 -0.000000000 0.000015421 7 8 -0.000066435 -0.000000000 -0.000023851 8 1 -0.000016648 0.000000448 -0.000022834 9 1 -0.000016648 -0.000000448 -0.000022834 10 6 0.000022365 -0.000000000 -0.000070863 11 6 -0.000014218 0.000000000 0.000073313 12 1 0.000010894 -0.000000000 -0.000015078 13 1 0.000008178 -0.000000985 -0.000005777 14 1 0.000008178 0.000000985 -0.000005777 15 6 -0.000044703 -0.000012472 -0.000020203 16 1 0.000010375 0.000002993 0.000004974 17 1 0.000003690 0.000005343 0.000000937 18 1 0.000020983 0.000004068 0.000017153 19 6 -0.000044703 0.000012472 -0.000020203 20 1 0.000010375 -0.000002993 0.000004974 21 1 0.000020983 -0.000004068 0.000017153 22 1 0.000003690 -0.000005343 0.000000937 23 1 0.000001677 0.000002956 -0.000007538 24 1 0.000001677 -0.000002956 -0.000007538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090661 RMS 0.000026318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060237 RMS 0.000015598 Search for a local minimum. Step number 11 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 3 4 5 6 7 8 9 10 11 DE= -2.13D-06 DEPred=-1.72D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-03 DXNew= 1.5213D+00 1.7375D-02 Trust test= 1.24D+00 RLast= 5.79D-03 DXMaxT set to 9.05D-01 ITU= 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00335 0.01270 0.02306 0.02670 0.03120 Eigenvalues --- 0.03120 0.04228 0.04533 0.04953 0.05224 Eigenvalues --- 0.05291 0.05329 0.05386 0.05474 0.05564 Eigenvalues --- 0.05568 0.05744 0.10291 0.10855 0.13307 Eigenvalues --- 0.13627 0.14020 0.14126 0.15630 0.15790 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16152 0.16195 0.16516 0.19130 Eigenvalues --- 0.23457 0.26138 0.27341 0.28219 0.28519 Eigenvalues --- 0.28863 0.28954 0.31414 0.34567 0.34747 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34823 0.34872 Eigenvalues --- 0.35855 0.37326 0.41923 0.54093 0.77581 Eigenvalues --- 0.83905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.67779185D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14497 -0.07867 -0.15740 0.12079 -0.02969 Iteration 1 RMS(Cart)= 0.00026366 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95975 0.00001 0.00015 -0.00006 0.00009 2.95984 R2 2.94039 0.00002 0.00021 -0.00007 0.00014 2.94052 R3 2.07402 0.00000 -0.00003 0.00003 0.00000 2.07402 R4 2.07402 0.00000 -0.00003 0.00003 0.00000 2.07402 R5 2.90138 0.00003 0.00001 0.00006 0.00007 2.90145 R6 2.07561 0.00000 -0.00001 0.00001 0.00000 2.07562 R7 2.07561 0.00000 -0.00001 0.00001 0.00000 2.07562 R8 2.59326 -0.00003 -0.00024 0.00010 -0.00014 2.59313 R9 2.31056 -0.00006 -0.00010 0.00004 -0.00007 2.31049 R10 1.90805 0.00004 -0.00003 0.00011 0.00008 1.90814 R11 1.90537 0.00003 -0.00001 0.00007 0.00006 1.90544 R12 2.92334 -0.00005 -0.00013 -0.00005 -0.00018 2.92316 R13 2.91154 -0.00001 0.00000 -0.00004 -0.00004 2.91150 R14 2.91154 -0.00001 0.00000 -0.00004 -0.00004 2.91150 R15 2.07189 0.00002 0.00004 0.00002 0.00006 2.07195 R16 2.07409 -0.00000 -0.00001 0.00000 -0.00000 2.07409 R17 2.07409 -0.00000 -0.00001 0.00000 -0.00000 2.07409 R18 2.07403 0.00000 0.00003 -0.00000 0.00003 2.07406 R19 2.07589 0.00000 -0.00003 0.00003 0.00000 2.07589 R20 2.06108 0.00002 0.00003 0.00004 0.00007 2.06114 R21 2.07403 0.00000 0.00003 -0.00000 0.00003 2.07406 R22 2.06108 0.00002 0.00003 0.00004 0.00007 2.06114 R23 2.07589 0.00000 -0.00003 0.00003 0.00000 2.07589 A1 2.19838 0.00005 0.00029 0.00005 0.00034 2.19872 A2 1.85088 -0.00001 -0.00002 -0.00000 -0.00002 1.85086 A3 1.85088 -0.00001 -0.00002 -0.00000 -0.00002 1.85086 A4 1.85137 -0.00002 -0.00018 0.00002 -0.00016 1.85122 A5 1.85137 -0.00002 -0.00018 0.00002 -0.00016 1.85122 A6 1.83204 0.00001 0.00009 -0.00012 -0.00003 1.83201 A7 2.18963 -0.00004 -0.00028 0.00000 -0.00027 2.18936 A8 1.88231 -0.00001 -0.00011 -0.00004 -0.00015 1.88216 A9 1.88231 -0.00001 -0.00011 -0.00004 -0.00015 1.88216 A10 1.82866 0.00003 0.00027 0.00004 0.00031 1.82897 A11 1.82866 0.00003 0.00027 0.00004 0.00031 1.82897 A12 1.82086 -0.00000 0.00001 -0.00001 0.00000 1.82086 A13 1.95402 0.00003 0.00010 0.00004 0.00014 1.95416 A14 2.23012 -0.00006 -0.00033 -0.00001 -0.00034 2.22978 A15 2.09904 0.00003 0.00023 -0.00002 0.00020 2.09925 A16 2.05680 0.00004 0.00009 0.00024 0.00033 2.05713 A17 2.15298 -0.00001 0.00004 -0.00013 -0.00010 2.15288 A18 2.07341 -0.00003 -0.00013 -0.00011 -0.00024 2.07317 A19 1.84261 -0.00000 -0.00017 0.00003 -0.00013 1.84248 A20 1.95506 -0.00000 0.00003 -0.00002 0.00001 1.95507 A21 1.95506 -0.00000 0.00003 -0.00002 0.00001 1.95507 A22 1.88426 0.00000 0.00004 -0.00002 0.00001 1.88428 A23 1.88426 0.00000 0.00004 -0.00002 0.00001 1.88428 A24 1.93731 0.00000 0.00002 0.00006 0.00008 1.93740 A25 1.92706 0.00001 0.00001 0.00001 0.00002 1.92708 A26 1.94720 0.00000 0.00003 0.00003 0.00006 1.94726 A27 1.94720 0.00000 0.00003 0.00003 0.00006 1.94726 A28 1.87873 -0.00001 -0.00006 -0.00004 -0.00009 1.87864 A29 1.87873 -0.00001 -0.00006 -0.00004 -0.00009 1.87864 A30 1.88203 -0.00000 0.00004 -0.00001 0.00004 1.88206 A31 1.92411 0.00001 -0.00001 0.00003 0.00002 1.92413 A32 1.93309 0.00001 0.00006 0.00002 0.00008 1.93317 A33 1.94344 0.00001 0.00003 0.00002 0.00005 1.94349 A34 1.87342 -0.00000 -0.00000 -0.00002 -0.00002 1.87340 A35 1.88748 -0.00001 -0.00011 -0.00002 -0.00013 1.88735 A36 1.90032 -0.00001 0.00003 -0.00003 -0.00000 1.90031 A37 1.92411 0.00001 -0.00001 0.00003 0.00002 1.92413 A38 1.94344 0.00001 0.00003 0.00002 0.00005 1.94349 A39 1.93309 0.00001 0.00006 0.00002 0.00008 1.93317 A40 1.88748 -0.00001 -0.00011 -0.00002 -0.00013 1.88735 A41 1.87342 -0.00000 -0.00000 -0.00002 -0.00002 1.87340 A42 1.90032 -0.00001 0.00003 -0.00003 -0.00000 1.90031 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 2.16302 0.00001 0.00005 0.00002 0.00007 2.16309 D3 -2.16302 -0.00001 -0.00005 -0.00002 -0.00007 -2.16309 D4 -2.17078 -0.00000 0.00004 -0.00007 -0.00003 -2.17081 D5 -0.00775 0.00000 0.00009 -0.00005 0.00004 -0.00771 D6 1.94938 -0.00001 -0.00000 -0.00009 -0.00010 1.94929 D7 2.17078 0.00000 -0.00004 0.00007 0.00003 2.17081 D8 -1.94938 0.00001 0.00000 0.00009 0.00010 -1.94929 D9 0.00775 -0.00000 -0.00009 0.00005 -0.00004 0.00771 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D11 -1.09506 -0.00000 -0.00004 -0.00002 -0.00006 -1.09512 D12 1.09506 0.00000 0.00004 0.00002 0.00006 1.09512 D13 -0.97102 0.00000 0.00002 0.00006 0.00008 -0.97094 D14 1.07552 0.00000 -0.00002 0.00004 0.00002 1.07554 D15 -3.01756 0.00001 0.00006 0.00008 0.00014 -3.01741 D16 0.97102 -0.00000 -0.00002 -0.00006 -0.00008 0.97094 D17 3.01756 -0.00001 -0.00006 -0.00008 -0.00014 3.01741 D18 -1.07552 -0.00000 0.00002 -0.00004 -0.00002 -1.07554 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.95579 0.00001 0.00011 0.00001 0.00012 0.95591 D22 -2.18580 0.00001 0.00011 0.00001 0.00012 -2.18568 D23 -0.95579 -0.00001 -0.00011 -0.00001 -0.00012 -0.95591 D24 2.18580 -0.00001 -0.00011 -0.00001 -0.00012 2.18568 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D30 -1.05316 -0.00000 -0.00005 -0.00002 -0.00007 -1.05322 D31 1.05316 0.00000 0.00005 0.00002 0.00007 1.05322 D32 1.04783 0.00000 0.00003 0.00002 0.00006 1.04789 D33 3.13627 -0.00000 -0.00001 0.00000 -0.00001 3.13626 D34 -1.04060 0.00001 0.00008 0.00004 0.00012 -1.04048 D35 -1.04783 -0.00000 -0.00003 -0.00002 -0.00006 -1.04789 D36 1.04060 -0.00001 -0.00008 -0.00004 -0.00012 1.04048 D37 -3.13627 0.00000 0.00001 -0.00000 0.00001 -3.13626 D38 -3.03238 0.00000 0.00019 0.00000 0.00019 -3.03219 D39 -0.96152 0.00000 0.00022 0.00001 0.00022 -0.96130 D40 1.15579 0.00001 0.00031 -0.00001 0.00031 1.15610 D41 -1.01097 -0.00000 0.00002 0.00001 0.00004 -1.01094 D42 1.05988 -0.00000 0.00005 0.00002 0.00007 1.05995 D43 -3.10599 0.00000 0.00015 0.00001 0.00016 -3.10584 D44 1.05098 -0.00000 0.00010 0.00001 0.00011 1.05109 D45 3.12184 -0.00000 0.00013 0.00001 0.00014 3.12198 D46 -1.04403 0.00000 0.00023 -0.00000 0.00023 -1.04381 D47 3.03238 -0.00000 -0.00019 -0.00000 -0.00019 3.03219 D48 -1.15579 -0.00001 -0.00031 0.00001 -0.00031 -1.15610 D49 0.96152 -0.00000 -0.00022 -0.00001 -0.00022 0.96130 D50 1.01097 0.00000 -0.00002 -0.00001 -0.00004 1.01094 D51 3.10599 -0.00000 -0.00015 -0.00001 -0.00016 3.10584 D52 -1.05988 0.00000 -0.00005 -0.00002 -0.00007 -1.05995 D53 -1.05098 0.00000 -0.00010 -0.00001 -0.00011 -1.05109 D54 1.04403 -0.00000 -0.00023 0.00000 -0.00023 1.04381 D55 -3.12184 0.00000 -0.00013 -0.00001 -0.00014 -3.12198 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000965 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-8.304460D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5662 -DE/DX = 0.0 ! ! R2 R(1,10) 1.556 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3723 -DE/DX = 0.0 ! ! R9 R(3,7) 1.2227 -DE/DX = -0.0001 ! ! R10 R(4,5) 1.0097 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0083 -DE/DX = 0.0 ! ! R12 R(10,11) 1.547 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5407 -DE/DX = 0.0 ! ! R14 R(10,19) 1.5407 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0964 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0976 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0976 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0975 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0985 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0907 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0975 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0907 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,10) 125.9579 -DE/DX = 0.0 ! ! A2 A(2,1,23) 106.0476 -DE/DX = 0.0 ! ! A3 A(2,1,24) 106.0476 -DE/DX = 0.0 ! ! A4 A(10,1,23) 106.0757 -DE/DX = 0.0 ! ! A5 A(10,1,24) 106.0757 -DE/DX = 0.0 ! ! A6 A(23,1,24) 104.9681 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.4566 -DE/DX = 0.0 ! ! A8 A(1,2,8) 107.8484 -DE/DX = 0.0 ! ! A9 A(1,2,9) 107.8484 -DE/DX = 0.0 ! ! A10 A(3,2,8) 104.7743 -DE/DX = 0.0 ! ! A11 A(3,2,9) 104.7743 -DE/DX = 0.0 ! ! A12 A(8,2,9) 104.3273 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9569 -DE/DX = 0.0 ! ! A14 A(2,3,7) 127.7767 -DE/DX = -0.0001 ! ! A15 A(4,3,7) 120.2664 -DE/DX = 0.0 ! ! A16 A(3,4,5) 117.846 -DE/DX = 0.0 ! ! A17 A(3,4,6) 123.3565 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.7975 -DE/DX = 0.0 ! ! A19 A(1,10,11) 105.5739 -DE/DX = 0.0 ! ! A20 A(1,10,15) 112.0168 -DE/DX = 0.0 ! ! A21 A(1,10,19) 112.0168 -DE/DX = 0.0 ! ! A22 A(11,10,15) 107.9604 -DE/DX = 0.0 ! ! A23 A(11,10,19) 107.9604 -DE/DX = 0.0 ! ! A24 A(15,10,19) 111.0 -DE/DX = 0.0 ! ! A25 A(10,11,12) 110.4125 -DE/DX = 0.0 ! ! A26 A(10,11,13) 111.5661 -DE/DX = 0.0 ! ! A27 A(10,11,14) 111.5661 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.6433 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.6433 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.8322 -DE/DX = 0.0 ! ! A31 A(10,15,16) 110.2432 -DE/DX = 0.0 ! ! A32 A(10,15,17) 110.7578 -DE/DX = 0.0 ! ! A33 A(10,15,18) 111.3509 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.3392 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.1447 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8801 -DE/DX = 0.0 ! ! A37 A(10,19,20) 110.2432 -DE/DX = 0.0 ! ! A38 A(10,19,21) 111.3509 -DE/DX = 0.0 ! ! A39 A(10,19,22) 110.7578 -DE/DX = 0.0 ! ! A40 A(20,19,21) 108.1447 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.3392 -DE/DX = 0.0 ! ! A42 A(21,19,22) 108.8801 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,8) 123.9322 -DE/DX = 0.0 ! ! D3 D(10,1,2,9) -123.9322 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) -124.3765 -DE/DX = 0.0 ! ! D5 D(23,1,2,8) -0.4443 -DE/DX = 0.0 ! ! D6 D(23,1,2,9) 111.6914 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) 124.3765 -DE/DX = 0.0 ! ! D8 D(24,1,2,8) -111.6914 -DE/DX = 0.0 ! ! D9 D(24,1,2,9) 0.4443 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) -180.0 -DE/DX = 0.0 ! ! D11 D(2,1,10,15) -62.7421 -DE/DX = 0.0 ! ! D12 D(2,1,10,19) 62.7421 -DE/DX = 0.0 ! ! D13 D(23,1,10,11) -55.6354 -DE/DX = 0.0 ! ! D14 D(23,1,10,15) 61.6225 -DE/DX = 0.0 ! ! D15 D(23,1,10,19) -172.8933 -DE/DX = 0.0 ! ! D16 D(24,1,10,11) 55.6354 -DE/DX = 0.0 ! ! D17 D(24,1,10,15) 172.8933 -DE/DX = 0.0 ! ! D18 D(24,1,10,19) -61.6225 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 0.0 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 54.7628 -DE/DX = 0.0 ! ! D22 D(8,2,3,7) -125.2372 -DE/DX = 0.0 ! ! D23 D(9,2,3,4) -54.7628 -DE/DX = 0.0 ! ! D24 D(9,2,3,7) 125.2372 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 0.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,6) 180.0 -DE/DX = 0.0 ! ! D29 D(1,10,11,12) -180.0 -DE/DX = 0.0 ! ! D30 D(1,10,11,13) -60.3415 -DE/DX = 0.0 ! ! D31 D(1,10,11,14) 60.3415 -DE/DX = 0.0 ! ! D32 D(15,10,11,12) 60.0364 -DE/DX = 0.0 ! ! D33 D(15,10,11,13) 179.695 -DE/DX = 0.0 ! ! D34 D(15,10,11,14) -59.6221 -DE/DX = 0.0 ! ! D35 D(19,10,11,12) -60.0364 -DE/DX = 0.0 ! ! D36 D(19,10,11,13) 59.6221 -DE/DX = 0.0 ! ! D37 D(19,10,11,14) -179.695 -DE/DX = 0.0 ! ! D38 D(1,10,15,16) -173.7425 -DE/DX = 0.0 ! ! D39 D(1,10,15,17) -55.0913 -DE/DX = 0.0 ! ! D40 D(1,10,15,18) 66.2218 -DE/DX = 0.0 ! ! D41 D(11,10,15,16) -57.9246 -DE/DX = 0.0 ! ! D42 D(11,10,15,17) 60.7267 -DE/DX = 0.0 ! ! D43 D(11,10,15,18) -177.9602 -DE/DX = 0.0 ! ! D44 D(19,10,15,16) 60.2169 -DE/DX = 0.0 ! ! D45 D(19,10,15,17) 178.8681 -DE/DX = 0.0 ! ! D46 D(19,10,15,18) -59.8188 -DE/DX = 0.0 ! ! D47 D(1,10,19,20) 173.7425 -DE/DX = 0.0 ! ! D48 D(1,10,19,21) -66.2218 -DE/DX = 0.0 ! ! D49 D(1,10,19,22) 55.0913 -DE/DX = 0.0 ! ! D50 D(11,10,19,20) 57.9246 -DE/DX = 0.0 ! ! D51 D(11,10,19,21) 177.9602 -DE/DX = 0.0 ! ! D52 D(11,10,19,22) -60.7267 -DE/DX = 0.0 ! ! D53 D(15,10,19,20) -60.2169 -DE/DX = 0.0 ! ! D54 D(15,10,19,21) 59.8188 -DE/DX = 0.0 ! ! D55 D(15,10,19,22) -178.8681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307480 -0.000000 0.156034 2 6 0 0.228963 -0.000000 1.720297 3 6 0 1.433365 0.000000 2.672504 4 7 0 1.046525 0.000000 3.989148 5 1 0 1.770152 0.000000 4.693315 6 1 0 0.082216 0.000000 4.283660 7 8 0 2.620291 0.000000 2.378919 8 1 0 -0.370791 0.867453 2.027266 9 1 0 -0.370791 -0.867453 2.027266 10 6 0 1.611190 -0.000000 -0.693337 11 6 0 1.145738 -0.000000 -2.168620 12 1 0 2.010618 -0.000000 -2.842468 13 1 0 0.542672 -0.887000 -2.401390 14 1 0 0.542672 0.887000 -2.401390 15 6 0 2.452231 1.269748 -0.460504 16 1 0 3.304230 1.293001 -1.151976 17 1 0 1.854473 2.172309 -0.647042 18 1 0 2.840325 1.307743 0.558078 19 6 0 2.452231 -1.269748 -0.460504 20 1 0 3.304230 -1.293001 -1.151976 21 1 0 2.840325 -1.307743 0.558078 22 1 0 1.854473 -2.172309 -0.647042 23 1 0 -0.272105 0.870538 -0.176834 24 1 0 -0.272105 -0.870538 -0.176834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566232 0.000000 3 C 2.756853 1.535344 0.000000 4 N 3.903709 2.411657 1.372296 0.000000 5 H 4.767214 3.348747 2.048684 1.009697 0.000000 6 H 4.133769 2.567561 2.102719 1.008280 1.736936 7 O 3.207851 2.480369 1.222696 2.251572 2.465597 8 H 2.171183 1.098367 2.103279 2.571038 3.527596 9 H 2.171183 1.098367 2.103279 2.571038 3.527596 10 C 1.555985 2.781399 3.370535 4.716408 5.388997 11 C 2.471172 3.995516 4.849661 6.158567 6.890287 12 H 3.448433 4.898277 5.545101 6.899308 7.539619 13 H 2.717076 4.227704 5.227285 6.471446 7.254538 14 H 2.717076 4.227704 5.227285 6.471446 7.254538 15 C 2.567554 3.363194 3.530735 4.836080 5.351574 16 H 3.516141 4.402165 4.449565 5.761964 6.180022 17 H 2.785147 3.600763 3.989441 5.183238 5.765887 18 H 2.878738 3.143271 2.856663 4.086581 4.467175 19 C 2.567554 3.363194 3.530735 4.836080 5.351574 20 H 3.516141 4.402165 4.449565 5.761964 6.180022 21 H 2.878738 3.143271 2.856663 4.086581 4.467175 22 H 2.785147 3.600763 3.989441 5.183238 5.765887 23 H 1.097523 2.146628 3.432957 4.455561 5.352290 24 H 1.097523 2.146628 3.432957 4.455561 5.352290 6 7 8 9 10 6 H 0.000000 7 O 3.173305 0.000000 8 H 2.459473 3.134119 0.000000 9 H 2.459473 3.134119 1.734906 0.000000 10 C 5.206560 3.233735 3.475975 3.475975 0.000000 11 C 6.539343 4.780629 4.545084 4.545084 1.546967 12 H 7.382441 5.256861 5.489798 5.489798 2.185934 13 H 6.759341 5.287213 4.850310 4.521923 2.201351 14 H 6.759341 5.287213 4.521923 4.850310 2.201351 15 C 5.453103 3.114936 3.784216 4.327364 1.540721 16 H 6.449757 3.821890 4.877954 5.317980 2.179124 17 H 5.672005 3.802873 3.715692 4.619942 2.186380 18 H 4.816360 2.252569 3.558600 4.147439 2.187922 19 C 5.453103 3.114936 4.327364 3.784216 1.540721 20 H 6.449757 3.821890 5.317980 4.877954 2.179124 21 H 4.816360 2.252569 4.147439 3.558600 2.187922 22 H 5.672005 3.802873 4.619942 3.715692 2.186380 23 H 4.558442 3.956724 2.206310 2.808631 2.138086 24 H 4.558442 3.956724 2.808631 2.206310 2.138086 11 12 13 14 15 11 C 0.000000 12 H 1.096398 0.000000 13 H 1.097561 1.770927 0.000000 14 H 1.097561 1.770927 1.774000 0.000000 15 C 2.497367 2.735148 3.473474 2.749537 0.000000 16 H 2.713761 2.490592 3.733583 3.058116 1.097531 17 H 2.745256 3.092443 3.762703 2.539799 1.098512 18 H 3.466511 3.736619 4.342184 3.770237 1.090674 19 C 2.497367 2.735148 2.749537 3.473474 2.539496 20 H 2.713761 2.490592 3.058116 3.733583 2.787780 21 H 3.466511 3.736619 3.770237 4.342184 2.798497 22 H 2.745256 3.092443 2.539799 3.762703 3.498553 23 H 2.595251 3.615835 2.949822 2.369131 2.768004 24 H 2.595251 3.615835 2.369131 2.949822 3.476104 16 17 18 19 20 16 H 0.000000 17 H 1.769163 0.000000 18 H 1.771922 1.780925 0.000000 19 C 2.787780 3.498553 2.798497 0.000000 20 H 2.586001 3.790135 3.146960 1.097531 0.000000 21 H 3.146960 3.812477 2.615485 1.090674 1.771922 22 H 3.790135 4.344618 3.812477 1.098512 1.769163 23 H 3.730891 2.537329 3.227765 3.476104 4.292082 24 H 4.292082 3.741971 3.869396 2.768004 3.730891 21 22 23 24 21 H 0.000000 22 H 1.780925 0.000000 23 H 3.869396 3.741971 0.000000 24 H 3.227765 2.537329 1.741075 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 0.264013 -1.277832 0.000000 2 6 0 -1.264495 -0.936152 0.000000 3 6 0 -1.860847 0.478643 0.000000 4 7 0 -3.232974 0.457111 0.000000 5 1 0 -3.718550 1.342382 0.000000 6 1 0 -3.774092 -0.393665 0.000000 7 8 0 -1.261228 1.544215 -0.000000 8 1 0 -1.720353 -1.432265 -0.867453 9 1 0 -1.720353 -1.432265 0.867453 10 6 0 1.430430 -0.247996 -0.000000 11 6 0 2.728051 -1.090186 -0.000000 12 1 0 3.608226 -0.436443 -0.000000 13 1 0 2.791483 -1.733496 0.887000 14 1 0 2.791483 -1.733496 -0.887000 15 6 0 1.430430 0.624679 -1.269748 16 1 0 2.324152 1.261306 -1.293001 17 1 0 1.450721 -0.001181 -2.172309 18 1 0 0.552315 1.270466 -1.307743 19 6 0 1.430430 0.624679 1.269748 20 1 0 2.324152 1.261306 1.293001 21 1 0 0.552315 1.270466 1.307743 22 1 0 1.450721 -0.001181 2.172309 23 1 0 0.430180 -1.925219 -0.870538 24 1 0 0.430180 -1.925219 0.870538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9946858 0.9187757 0.8429875 ********************************************************************** 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 -- -19.11289 -14.35610 -10.29290 -10.20017 -10.18464 Alpha occ. eigenvalues -- -10.18220 -10.16046 -10.14815 -10.14814 -1.03182 Alpha occ. eigenvalues -- -0.90227 -0.80858 -0.75258 -0.66614 -0.66214 Alpha occ. eigenvalues -- -0.65470 -0.57970 -0.53911 -0.50705 -0.46759 Alpha occ. eigenvalues -- -0.46719 -0.43289 -0.42844 -0.42144 -0.39140 Alpha occ. eigenvalues -- -0.38399 -0.38153 -0.36693 -0.34864 -0.34467 Alpha occ. eigenvalues -- -0.33028 -0.30671 -0.30248 -0.29829 -0.26615 Alpha occ. eigenvalues -- -0.24558 Alpha virt. eigenvalues -- 0.02736 0.06456 0.08106 0.11907 0.12073 Alpha virt. eigenvalues -- 0.13823 0.14575 0.16923 0.16995 0.18365 Alpha virt. eigenvalues -- 0.18944 0.19501 0.20208 0.21182 0.21852 Alpha virt. eigenvalues -- 0.24260 0.24640 0.25298 0.25329 0.26095 Alpha virt. eigenvalues -- 0.27786 0.31304 0.35386 0.39039 0.49229 Alpha virt. eigenvalues -- 0.51337 0.52178 0.53147 0.53214 0.59494 Alpha virt. eigenvalues -- 0.60477 0.61080 0.64639 0.64951 0.65409 Alpha virt. eigenvalues -- 0.65994 0.70129 0.70823 0.71809 0.73653 Alpha virt. eigenvalues -- 0.76009 0.77000 0.77606 0.85116 0.85566 Alpha virt. eigenvalues -- 0.85876 0.87569 0.88586 0.88594 0.89587 Alpha virt. eigenvalues -- 0.89946 0.91372 0.92465 0.93218 0.93959 Alpha virt. eigenvalues -- 0.94914 0.95335 0.96423 0.97536 0.98173 Alpha virt. eigenvalues -- 0.99244 1.00560 1.03515 1.05435 1.08830 Alpha virt. eigenvalues -- 1.19517 1.24312 1.25269 1.34627 1.36193 Alpha virt. eigenvalues -- 1.39689 1.40175 1.42740 1.50181 1.54207 Alpha virt. eigenvalues -- 1.58915 1.60335 1.64577 1.66213 1.70287 Alpha virt. eigenvalues -- 1.74569 1.77935 1.79437 1.81255 1.83270 Alpha virt. eigenvalues -- 1.87229 1.88147 1.89032 1.89565 1.90942 Alpha virt. eigenvalues -- 1.99597 2.01027 2.04775 2.10951 2.12028 Alpha virt. eigenvalues -- 2.13469 2.14076 2.14947 2.17970 2.23299 Alpha virt. eigenvalues -- 2.23342 2.26695 2.26987 2.28631 2.28830 Alpha virt. eigenvalues -- 2.30595 2.35494 2.43770 2.43859 2.46446 Alpha virt. eigenvalues -- 2.58798 2.60149 2.63691 2.69590 2.73361 Alpha virt. eigenvalues -- 2.74424 2.75715 2.89406 3.04543 3.07829 Alpha virt. eigenvalues -- 3.78308 4.04888 4.15755 4.26946 4.32807 Alpha virt. eigenvalues -- 4.34299 4.40403 4.55387 4.72157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064391 0.320649 -0.024350 0.003155 -0.000117 -0.000015 2 C 0.320649 5.347060 0.313122 -0.131736 0.008035 0.004993 3 C -0.024350 0.313122 4.336954 0.267210 -0.001456 -0.017633 4 N 0.003155 -0.131736 0.267210 7.103815 0.285205 0.299818 5 H -0.000117 0.008035 -0.001456 0.285205 0.379532 -0.020855 6 H -0.000015 0.004993 -0.017633 0.299818 -0.020855 0.394958 7 O 0.000334 -0.080085 0.583857 -0.092296 0.007904 0.003510 8 H -0.027324 0.353755 -0.030333 0.002808 -0.000211 0.000973 9 H -0.027324 0.353755 -0.030333 0.002808 -0.000211 0.000973 10 C 0.397933 -0.032380 -0.001208 0.000176 -0.000002 -0.000006 11 C -0.055529 0.005220 0.000032 -0.000000 -0.000000 -0.000000 12 H 0.005264 -0.000150 0.000001 0.000000 0.000000 0.000000 13 H -0.006451 -0.000045 0.000002 0.000000 0.000000 -0.000000 14 H -0.006451 -0.000045 0.000002 0.000000 0.000000 -0.000000 15 C -0.057141 -0.001189 0.000476 -0.000069 0.000004 0.000005 16 H 0.005626 -0.000078 -0.000024 0.000000 -0.000000 -0.000000 17 H -0.005678 -0.000222 0.000088 0.000003 -0.000000 -0.000000 18 H -0.003540 0.001126 0.000211 0.000075 -0.000008 -0.000012 19 C -0.057141 -0.001189 0.000476 -0.000069 0.000004 0.000005 20 H 0.005626 -0.000078 -0.000024 0.000000 -0.000000 -0.000000 21 H -0.003540 0.001126 0.000211 0.000075 -0.000008 -0.000012 22 H -0.005678 -0.000222 0.000088 0.000003 -0.000000 -0.000000 23 H 0.365346 -0.037880 0.001681 -0.000078 0.000003 -0.000004 24 H 0.365346 -0.037880 0.001681 -0.000078 0.000003 -0.000004 7 8 9 10 11 12 1 C 0.000334 -0.027324 -0.027324 0.397933 -0.055529 0.005264 2 C -0.080085 0.353755 0.353755 -0.032380 0.005220 -0.000150 3 C 0.583857 -0.030333 -0.030333 -0.001208 0.000032 0.000001 4 N -0.092296 0.002808 0.002808 0.000176 -0.000000 0.000000 5 H 0.007904 -0.000211 -0.000211 -0.000002 -0.000000 0.000000 6 H 0.003510 0.000973 0.000973 -0.000006 -0.000000 0.000000 7 O 8.054294 0.001045 0.001045 0.004236 0.000059 0.000000 8 H 0.001045 0.580220 -0.036195 0.001690 -0.000073 0.000002 9 H 0.001045 -0.036195 0.580220 0.001690 -0.000073 0.000002 10 C 0.004236 0.001690 0.001690 4.682003 0.380568 -0.027738 11 C 0.000059 -0.000073 -0.000073 0.380568 5.173572 0.364640 12 H 0.000000 0.000002 0.000002 -0.027738 0.364640 0.581106 13 H 0.000000 -0.000000 -0.000010 -0.029184 0.363402 -0.030328 14 H 0.000000 -0.000010 -0.000000 -0.029184 0.363402 -0.030328 15 C -0.014280 0.000398 -0.000108 0.393395 -0.065056 -0.004761 16 H 0.000281 0.000001 0.000002 -0.031262 -0.005819 0.004517 17 H 0.000204 -0.000025 0.000004 -0.031546 -0.005587 -0.000099 18 H 0.020800 -0.000251 0.000058 -0.027082 0.005404 -0.000041 19 C -0.014280 -0.000108 0.000398 0.393395 -0.065056 -0.004761 20 H 0.000281 0.000002 0.000001 -0.031262 -0.005819 0.004517 21 H 0.020800 0.000058 -0.000251 -0.027082 0.005404 -0.000041 22 H 0.000204 0.000004 -0.000025 -0.031546 -0.005587 -0.000099 23 H -0.000005 -0.012330 0.004089 -0.034487 -0.006597 -0.000027 24 H -0.000005 0.004089 -0.012330 -0.034487 -0.006597 -0.000027 13 14 15 16 17 18 1 C -0.006451 -0.006451 -0.057141 0.005626 -0.005678 -0.003540 2 C -0.000045 -0.000045 -0.001189 -0.000078 -0.000222 0.001126 3 C 0.000002 0.000002 0.000476 -0.000024 0.000088 0.000211 4 N 0.000000 0.000000 -0.000069 0.000000 0.000003 0.000075 5 H 0.000000 0.000000 0.000004 -0.000000 -0.000000 -0.000008 6 H -0.000000 -0.000000 0.000005 -0.000000 -0.000000 -0.000012 7 O 0.000000 0.000000 -0.014280 0.000281 0.000204 0.020800 8 H -0.000000 -0.000010 0.000398 0.000001 -0.000025 -0.000251 9 H -0.000010 -0.000000 -0.000108 0.000002 0.000004 0.000058 10 C -0.029184 -0.029184 0.393395 -0.031262 -0.031546 -0.027082 11 C 0.363402 0.363402 -0.065056 -0.005819 -0.005587 0.005404 12 H -0.030328 -0.030328 -0.004761 0.004517 -0.000099 -0.000041 13 H 0.592709 -0.032124 0.006028 -0.000006 -0.000052 -0.000187 14 H -0.032124 0.592709 -0.004860 -0.000136 0.004311 -0.000038 15 C 0.006028 -0.004860 5.183407 0.364029 0.359172 0.360324 16 H -0.000006 -0.000136 0.364029 0.592815 -0.032415 -0.025156 17 H -0.000052 0.004311 0.359172 -0.032415 0.611593 -0.027891 18 H -0.000187 -0.000038 0.360324 -0.025156 -0.027891 0.515420 19 C -0.004860 0.006028 -0.057264 -0.004767 0.005671 -0.004320 20 H -0.000136 -0.000006 -0.004767 0.004023 -0.000048 -0.000077 21 H -0.000038 -0.000187 -0.004320 -0.000077 -0.000007 0.001838 22 H 0.004311 -0.000052 0.005671 -0.000048 -0.000198 -0.000007 23 H -0.000236 0.006014 -0.006496 -0.000081 0.004716 -0.000118 24 H 0.006014 -0.000236 0.006226 -0.000210 -0.000047 -0.000091 19 20 21 22 23 24 1 C -0.057141 0.005626 -0.003540 -0.005678 0.365346 0.365346 2 C -0.001189 -0.000078 0.001126 -0.000222 -0.037880 -0.037880 3 C 0.000476 -0.000024 0.000211 0.000088 0.001681 0.001681 4 N -0.000069 0.000000 0.000075 0.000003 -0.000078 -0.000078 5 H 0.000004 -0.000000 -0.000008 -0.000000 0.000003 0.000003 6 H 0.000005 -0.000000 -0.000012 -0.000000 -0.000004 -0.000004 7 O -0.014280 0.000281 0.020800 0.000204 -0.000005 -0.000005 8 H -0.000108 0.000002 0.000058 0.000004 -0.012330 0.004089 9 H 0.000398 0.000001 -0.000251 -0.000025 0.004089 -0.012330 10 C 0.393395 -0.031262 -0.027082 -0.031546 -0.034487 -0.034487 11 C -0.065056 -0.005819 0.005404 -0.005587 -0.006597 -0.006597 12 H -0.004761 0.004517 -0.000041 -0.000099 -0.000027 -0.000027 13 H -0.004860 -0.000136 -0.000038 0.004311 -0.000236 0.006014 14 H 0.006028 -0.000006 -0.000187 -0.000052 0.006014 -0.000236 15 C -0.057264 -0.004767 -0.004320 0.005671 -0.006496 0.006226 16 H -0.004767 0.004023 -0.000077 -0.000048 -0.000081 -0.000210 17 H 0.005671 -0.000048 -0.000007 -0.000198 0.004716 -0.000047 18 H -0.004320 -0.000077 0.001838 -0.000007 -0.000118 -0.000091 19 C 5.183407 0.364029 0.360324 0.359172 0.006226 -0.006496 20 H 0.364029 0.592815 -0.025156 -0.032415 -0.000210 -0.000081 21 H 0.360324 -0.025156 0.515420 -0.027891 -0.000091 -0.000118 22 H 0.359172 -0.032415 -0.027891 0.611593 -0.000047 0.004716 23 H 0.006226 -0.000210 -0.000091 -0.000047 0.618292 -0.038709 24 H -0.006496 -0.000081 -0.000118 0.004716 -0.038709 0.618292 Mulliken charges: 1 1 C -0.253393 2 C -0.385662 3 C 0.599270 4 N -0.740826 5 H 0.342178 6 H 0.333307 7 O -0.497905 8 H 0.161814 9 H 0.161814 10 C 0.113371 11 C -0.439912 12 H 0.138350 13 H 0.131191 14 H 0.131191 15 C -0.458824 16 H 0.128785 17 H 0.118054 18 H 0.183564 19 C -0.458824 20 H 0.128785 21 H 0.183564 22 H 0.118054 23 H 0.131027 24 H 0.131027 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008660 2 C -0.062034 3 C 0.599270 4 N -0.065341 7 O -0.497905 10 C 0.113371 11 C -0.039179 15 C -0.028421 19 C -0.028421 Electronic spatial extent (au): = 1521.1836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0583 Y= -2.4126 Z= 0.0000 Tot= 3.8954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3886 YY= -59.7055 ZZ= -58.4757 XY= 2.2077 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.8013 YY= -5.5156 ZZ= -4.2857 XY= 2.2077 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.3027 YYY= 2.4233 ZZZ= 0.0000 XYY= -9.2975 XXY= 7.7554 XXZ= 0.0000 XZZ= -4.6039 YZZ= -0.5750 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1105.9252 YYYY= -418.4356 ZZZZ= -258.8286 XXXY= 75.6896 XXXZ= 0.0000 YYYX= 88.3287 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -266.8457 XXZZ= -280.3716 YYZZ= -107.3960 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 28.2120 N-N= 4.845729400938D+02 E-N=-1.911974545781D+03 KE= 4.018261614435D+02 Symmetry A' KE= 3.476859402091D+02 Symmetry A" KE= 5.414022123436D+01 B after Tr= -0.089674 0.000000 -0.174953 Rot= 0.999713 -0.000000 -0.023952 0.000000 Ang= -2.75 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 O,3,B6,2,A5,1,D4,0 H,2,B7,1,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 C,1,B9,2,A8,3,D7,0 C,10,B10,1,A9,2,D8,0 H,11,B11,10,A10,1,D9,0 H,11,B12,10,A11,1,D10,0 H,11,B13,10,A12,1,D11,0 C,10,B14,1,A13,2,D12,0 H,15,B15,10,A14,1,D13,0 H,15,B16,10,A15,1,D14,0 H,15,B17,10,A16,1,D15,0 C,10,B18,1,A17,2,D16,0 H,19,B19,10,A18,1,D17,0 H,19,B20,10,A19,1,D18,0 H,19,B21,10,A20,1,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.5662321 B2=1.53534394 B3=1.3722957 B4=1.00969739 B5=1.00828032 B6=1.22269635 B7=1.0983666 B8=1.0983666 B9=1.55598522 B10=1.54696679 B11=1.09639756 B12=1.09756094 B13=1.09756094 B14=1.54072096 B15=1.09753135 B16=1.09851165 B17=1.09067446 B18=1.54072096 B19=1.09753135 B20=1.09067446 B21=1.09851165 B22=1.09752297 B23=1.09752297 A1=125.45661711 A2=111.95693898 A3=117.84597538 A4=123.35654736 A5=127.77667565 A6=107.84843058 A7=107.84843058 A8=125.95786433 A9=105.57386479 A10=110.4125208 A11=111.56608533 A12=111.56608533 A13=112.01683184 A14=110.24323226 A15=110.75782415 A16=111.35085419 A17=112.01683184 A18=110.24323226 A19=111.35085419 A20=110.75782415 A21=106.04758419 A22=106.04758419 D1=180. D2=180. D3=0. D4=0. D5=123.93216036 D6=-123.93216036 D7=0. D8=180. D9=180. D10=-60.34145861 D11=60.34145861 D12=-62.74210505 D13=-173.74253023 D14=-55.09128886 D15=66.2218409 D16=62.74210505 D17=173.74253023 D18=-66.2218409 D19=55.09128886 D20=-124.37645494 D21=124.37645494 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C7H15N1O1\BESSELMAN\03-Sep- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H15ON 4,4-dime thylamide 2\\0,1\C,0.3074804693,-0.0000000307,0.156033845\C,0.22896343 44,-0.00000001,1.7202966276\C,1.4333645876,0.0000000162,2.6725040046\N ,1.0465247439,0.0000000301,3.9891476272\H,1.7701520528,0.0000000477,4. 6933154609\H,0.0822159056,0.0000000237,4.2836602326\O,2.620290947,0.00 00000251,2.3789189434\H,-0.370790539,0.8674528244,2.0272655913\H,-0.37 07905201,-0.867452849,2.0272656152\C,1.6111903741,-0.0000000283,-0.693 3368006\C,1.145738352,-0.0000000536,-2.168620045\H,2.0106176508,-0.000 0000535,-2.8424682609\H,0.5426718574,-0.8869999634,-2.4013902744\H,0.5 426718381,0.8869998366,-2.4013902988\C,2.452231162,1.269748143,-0.4605 041171\H,3.304229651,1.2930005004,-1.1519757115\H,1.8544725517,2.17230 9073,-0.6470416605\H,2.8403252749,1.3077427388,0.5580782984\C,2.452231 1896,-1.2697481748,-0.4605040821\H,3.3042296791,-1.2930005327,-1.15197 56758\H,2.8403253033,-1.3077427341,0.5580783345\H,1.854472599,-2.17230 91229,-0.6470416006\H,-0.2721054046,0.8705375069,-0.1768344236\H,-0.27 21053856,-0.8705375902,-0.1768343996\\Version=ES64L-G16RevC.01\State=1 -A'\HF=-405.7636812\RMSD=8.825e-09\RMSF=2.632e-05\Dipole=-1.2358072,0. ,0.9063645\Quadrupole=-2.4459561,-3.1863459,5.632302,0.,-4.3358644,0.\ PG=CS [SG(C5H3N1O1),X(C2H12)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 25 minutes 31.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 15.4 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 18:37:07 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-13362/514814/Gau-18797.chk" --------------------------- C7H15ON 4,4-dimethylamide 2 --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.3074804693,-0.0000000307,0.156033845 C,0,0.2289634344,-0.00000001,1.7202966276 C,0,1.4333645876,0.0000000162,2.6725040046 N,0,1.0465247439,0.0000000301,3.9891476272 H,0,1.7701520528,0.0000000477,4.6933154609 H,0,0.0822159056,0.0000000237,4.2836602326 O,0,2.620290947,0.0000000251,2.3789189434 H,0,-0.370790539,0.8674528244,2.0272655913 H,0,-0.3707905201,-0.867452849,2.0272656152 C,0,1.6111903741,-0.0000000283,-0.6933368006 C,0,1.145738352,-0.0000000536,-2.168620045 H,0,2.0106176508,-0.0000000535,-2.8424682609 H,0,0.5426718574,-0.8869999634,-2.4013902744 H,0,0.5426718381,0.8869998366,-2.4013902988 C,0,2.452231162,1.269748143,-0.4605041171 H,0,3.304229651,1.2930005004,-1.1519757115 H,0,1.8544725517,2.172309073,-0.6470416605 H,0,2.8403252749,1.3077427388,0.5580782984 C,0,2.4522311896,-1.2697481748,-0.4605040821 H,0,3.3042296791,-1.2930005327,-1.1519756758 H,0,2.8403253033,-1.3077427341,0.5580783345 H,0,1.854472599,-2.1723091229,-0.6470416006 H,0,-0.2721054046,0.8705375069,-0.1768344236 H,0,-0.2721053856,-0.8705375902,-0.1768343996 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5662 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.556 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0975 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0975 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5353 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0984 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0984 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3723 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.2227 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0097 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0083 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.547 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5407 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.5407 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0964 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0976 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0976 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0975 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0985 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0907 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.0975 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.0907 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.0985 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 125.9579 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 106.0476 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 106.0476 calculate D2E/DX2 analytically ! ! A4 A(10,1,23) 106.0757 calculate D2E/DX2 analytically ! ! A5 A(10,1,24) 106.0757 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 104.9681 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.4566 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 107.8484 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 107.8484 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 104.7743 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 104.7743 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 104.3273 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.9569 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 127.7767 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 120.2664 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 117.846 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 123.3565 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 118.7975 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 105.5739 calculate D2E/DX2 analytically ! ! A20 A(1,10,15) 112.0168 calculate D2E/DX2 analytically ! ! A21 A(1,10,19) 112.0168 calculate D2E/DX2 analytically ! ! A22 A(11,10,15) 107.9604 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 107.9604 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 111.0 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 110.4125 calculate D2E/DX2 analytically ! ! A26 A(10,11,13) 111.5661 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 111.5661 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.6433 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.6433 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.8322 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 110.2432 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 110.7578 calculate D2E/DX2 analytically ! ! A33 A(10,15,18) 111.3509 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.3392 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.1447 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8801 calculate D2E/DX2 analytically ! ! A37 A(10,19,20) 110.2432 calculate D2E/DX2 analytically ! ! A38 A(10,19,21) 111.3509 calculate D2E/DX2 analytically ! ! A39 A(10,19,22) 110.7578 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 108.1447 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 107.3392 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 108.8801 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,8) 123.9322 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,9) -123.9322 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,3) -124.3765 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,8) -0.4443 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,9) 111.6914 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) 124.3765 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,8) -111.6914 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,9) 0.4443 calculate D2E/DX2 analytically ! ! D10 D(2,1,10,11) -180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,10,15) -62.7421 calculate D2E/DX2 analytically ! ! D12 D(2,1,10,19) 62.7421 calculate D2E/DX2 analytically ! ! D13 D(23,1,10,11) -55.6354 calculate D2E/DX2 analytically ! ! D14 D(23,1,10,15) 61.6225 calculate D2E/DX2 analytically ! ! D15 D(23,1,10,19) -172.8933 calculate D2E/DX2 analytically ! ! D16 D(24,1,10,11) 55.6354 calculate D2E/DX2 analytically ! ! D17 D(24,1,10,15) 172.8933 calculate D2E/DX2 analytically ! ! D18 D(24,1,10,19) -61.6225 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 54.7628 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,7) -125.2372 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,4) -54.7628 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,7) 125.2372 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D29 D(1,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D30 D(1,10,11,13) -60.3415 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,14) 60.3415 calculate D2E/DX2 analytically ! ! D32 D(15,10,11,12) 60.0364 calculate D2E/DX2 analytically ! ! D33 D(15,10,11,13) 179.695 calculate D2E/DX2 analytically ! ! D34 D(15,10,11,14) -59.6221 calculate D2E/DX2 analytically ! ! D35 D(19,10,11,12) -60.0364 calculate D2E/DX2 analytically ! ! D36 D(19,10,11,13) 59.6221 calculate D2E/DX2 analytically ! ! D37 D(19,10,11,14) -179.695 calculate D2E/DX2 analytically ! ! D38 D(1,10,15,16) -173.7425 calculate D2E/DX2 analytically ! ! D39 D(1,10,15,17) -55.0913 calculate D2E/DX2 analytically ! ! D40 D(1,10,15,18) 66.2218 calculate D2E/DX2 analytically ! ! D41 D(11,10,15,16) -57.9246 calculate D2E/DX2 analytically ! ! D42 D(11,10,15,17) 60.7267 calculate D2E/DX2 analytically ! ! D43 D(11,10,15,18) -177.9602 calculate D2E/DX2 analytically ! ! D44 D(19,10,15,16) 60.2169 calculate D2E/DX2 analytically ! ! D45 D(19,10,15,17) 178.8681 calculate D2E/DX2 analytically ! ! D46 D(19,10,15,18) -59.8188 calculate D2E/DX2 analytically ! ! D47 D(1,10,19,20) 173.7425 calculate D2E/DX2 analytically ! ! D48 D(1,10,19,21) -66.2218 calculate D2E/DX2 analytically ! ! D49 D(1,10,19,22) 55.0913 calculate D2E/DX2 analytically ! ! D50 D(11,10,19,20) 57.9246 calculate D2E/DX2 analytically ! ! D51 D(11,10,19,21) 177.9602 calculate D2E/DX2 analytically ! ! D52 D(11,10,19,22) -60.7267 calculate D2E/DX2 analytically ! ! D53 D(15,10,19,20) -60.2169 calculate D2E/DX2 analytically ! ! D54 D(15,10,19,21) 59.8188 calculate D2E/DX2 analytically ! ! D55 D(15,10,19,22) -178.8681 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 0.307480 -0.000000 0.156034 2 6 0 0.228963 -0.000000 1.720297 3 6 0 1.433365 0.000000 2.672504 4 7 0 1.046525 0.000000 3.989148 5 1 0 1.770152 0.000000 4.693315 6 1 0 0.082216 0.000000 4.283660 7 8 0 2.620291 0.000000 2.378919 8 1 0 -0.370791 0.867453 2.027266 9 1 0 -0.370791 -0.867453 2.027266 10 6 0 1.611190 -0.000000 -0.693337 11 6 0 1.145738 -0.000000 -2.168620 12 1 0 2.010618 -0.000000 -2.842468 13 1 0 0.542672 -0.887000 -2.401390 14 1 0 0.542672 0.887000 -2.401390 15 6 0 2.452231 1.269748 -0.460504 16 1 0 3.304230 1.293001 -1.151976 17 1 0 1.854473 2.172309 -0.647042 18 1 0 2.840325 1.307743 0.558078 19 6 0 2.452231 -1.269748 -0.460504 20 1 0 3.304230 -1.293001 -1.151976 21 1 0 2.840325 -1.307743 0.558078 22 1 0 1.854473 -2.172309 -0.647042 23 1 0 -0.272105 0.870538 -0.176834 24 1 0 -0.272105 -0.870538 -0.176834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566232 0.000000 3 C 2.756853 1.535344 0.000000 4 N 3.903709 2.411657 1.372296 0.000000 5 H 4.767214 3.348747 2.048684 1.009697 0.000000 6 H 4.133769 2.567561 2.102719 1.008280 1.736936 7 O 3.207851 2.480369 1.222696 2.251572 2.465597 8 H 2.171183 1.098367 2.103279 2.571038 3.527596 9 H 2.171183 1.098367 2.103279 2.571038 3.527596 10 C 1.555985 2.781399 3.370535 4.716408 5.388997 11 C 2.471172 3.995516 4.849661 6.158567 6.890287 12 H 3.448433 4.898277 5.545101 6.899308 7.539619 13 H 2.717076 4.227704 5.227285 6.471446 7.254538 14 H 2.717076 4.227704 5.227285 6.471446 7.254538 15 C 2.567554 3.363194 3.530735 4.836080 5.351574 16 H 3.516141 4.402165 4.449565 5.761964 6.180022 17 H 2.785147 3.600763 3.989441 5.183238 5.765887 18 H 2.878738 3.143271 2.856663 4.086581 4.467175 19 C 2.567554 3.363194 3.530735 4.836080 5.351574 20 H 3.516141 4.402165 4.449565 5.761964 6.180022 21 H 2.878738 3.143271 2.856663 4.086581 4.467175 22 H 2.785147 3.600763 3.989441 5.183238 5.765887 23 H 1.097523 2.146628 3.432957 4.455561 5.352290 24 H 1.097523 2.146628 3.432957 4.455561 5.352290 6 7 8 9 10 6 H 0.000000 7 O 3.173305 0.000000 8 H 2.459473 3.134119 0.000000 9 H 2.459473 3.134119 1.734906 0.000000 10 C 5.206560 3.233735 3.475975 3.475975 0.000000 11 C 6.539343 4.780629 4.545084 4.545084 1.546967 12 H 7.382441 5.256861 5.489798 5.489798 2.185934 13 H 6.759341 5.287213 4.850310 4.521923 2.201351 14 H 6.759341 5.287213 4.521923 4.850310 2.201351 15 C 5.453103 3.114936 3.784216 4.327364 1.540721 16 H 6.449757 3.821890 4.877954 5.317980 2.179124 17 H 5.672005 3.802873 3.715692 4.619942 2.186380 18 H 4.816360 2.252569 3.558600 4.147439 2.187922 19 C 5.453103 3.114936 4.327364 3.784216 1.540721 20 H 6.449757 3.821890 5.317980 4.877954 2.179124 21 H 4.816360 2.252569 4.147439 3.558600 2.187922 22 H 5.672005 3.802873 4.619942 3.715692 2.186380 23 H 4.558442 3.956724 2.206310 2.808631 2.138086 24 H 4.558442 3.956724 2.808631 2.206310 2.138086 11 12 13 14 15 11 C 0.000000 12 H 1.096398 0.000000 13 H 1.097561 1.770927 0.000000 14 H 1.097561 1.770927 1.774000 0.000000 15 C 2.497367 2.735148 3.473474 2.749537 0.000000 16 H 2.713761 2.490592 3.733583 3.058116 1.097531 17 H 2.745256 3.092443 3.762703 2.539799 1.098512 18 H 3.466511 3.736619 4.342184 3.770237 1.090674 19 C 2.497367 2.735148 2.749537 3.473474 2.539496 20 H 2.713761 2.490592 3.058116 3.733583 2.787780 21 H 3.466511 3.736619 3.770237 4.342184 2.798497 22 H 2.745256 3.092443 2.539799 3.762703 3.498553 23 H 2.595251 3.615835 2.949822 2.369131 2.768004 24 H 2.595251 3.615835 2.369131 2.949822 3.476104 16 17 18 19 20 16 H 0.000000 17 H 1.769163 0.000000 18 H 1.771922 1.780925 0.000000 19 C 2.787780 3.498553 2.798497 0.000000 20 H 2.586001 3.790135 3.146960 1.097531 0.000000 21 H 3.146960 3.812477 2.615485 1.090674 1.771922 22 H 3.790135 4.344618 3.812477 1.098512 1.769163 23 H 3.730891 2.537329 3.227765 3.476104 4.292082 24 H 4.292082 3.741971 3.869396 2.768004 3.730891 21 22 23 24 21 H 0.000000 22 H 1.780925 0.000000 23 H 3.869396 3.741971 0.000000 24 H 3.227765 2.537329 1.741075 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 0.264013 -1.277832 -0.000000 2 6 0 -1.264495 -0.936152 0.000000 3 6 0 -1.860847 0.478643 0.000000 4 7 0 -3.232974 0.457111 0.000000 5 1 0 -3.718550 1.342382 0.000000 6 1 0 -3.774092 -0.393665 0.000000 7 8 0 -1.261228 1.544215 0.000000 8 1 0 -1.720353 -1.432265 -0.867453 9 1 0 -1.720353 -1.432265 0.867453 10 6 0 1.430430 -0.247996 -0.000000 11 6 0 2.728051 -1.090186 -0.000000 12 1 0 3.608226 -0.436443 -0.000000 13 1 0 2.791483 -1.733496 0.887000 14 1 0 2.791483 -1.733496 -0.887000 15 6 0 1.430430 0.624679 -1.269748 16 1 0 2.324152 1.261306 -1.293001 17 1 0 1.450721 -0.001181 -2.172309 18 1 0 0.552315 1.270466 -1.307743 19 6 0 1.430430 0.624679 1.269748 20 1 0 2.324152 1.261306 1.293001 21 1 0 0.552315 1.270466 1.307743 22 1 0 1.450721 -0.001181 2.172309 23 1 0 0.430180 -1.925219 -0.870538 24 1 0 0.430180 -1.925219 0.870538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9946858 0.9187757 0.8429875 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 484.5729400938 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= 2.90D-03 NBF= 110 55 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 110 55 Initial guess from the checkpoint file: "/scratch/webmo-13362/514814/Gau-18797.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) = -405.763681224 A.U. after 1 cycles NFock= 1 Conv=0.31D-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=141356014. 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= 6.14D+01 3.43D+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= 5.36D+00 6.36D-01. 54 vectors produced by pass 2 Test12= 8.60D-15 1.85D-09 XBig12= 4.26D-02 3.66D-02. 54 vectors produced by pass 3 Test12= 8.60D-15 1.85D-09 XBig12= 2.32D-04 2.76D-03. 54 vectors produced by pass 4 Test12= 8.60D-15 1.85D-09 XBig12= 4.14D-07 7.96D-05. 35 vectors produced by pass 5 Test12= 8.60D-15 1.85D-09 XBig12= 3.60D-10 2.01D-06. 4 vectors produced by pass 6 Test12= 8.60D-15 1.85D-09 XBig12= 2.55D-13 6.62D-08. 2 vectors produced by pass 7 Test12= 8.60D-15 1.85D-09 XBig12= 2.16D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 311 with 54 vectors. Isotropic polarizability for W= 0.000000 82.76 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 -- -19.11289 -14.35610 -10.29290 -10.20017 -10.18464 Alpha occ. eigenvalues -- -10.18220 -10.16046 -10.14815 -10.14814 -1.03182 Alpha occ. eigenvalues -- -0.90227 -0.80858 -0.75258 -0.66614 -0.66214 Alpha occ. eigenvalues -- -0.65470 -0.57970 -0.53911 -0.50705 -0.46759 Alpha occ. eigenvalues -- -0.46719 -0.43289 -0.42844 -0.42144 -0.39140 Alpha occ. eigenvalues -- -0.38399 -0.38153 -0.36693 -0.34864 -0.34467 Alpha occ. eigenvalues -- -0.33028 -0.30671 -0.30248 -0.29829 -0.26615 Alpha occ. eigenvalues -- -0.24558 Alpha virt. eigenvalues -- 0.02736 0.06456 0.08106 0.11907 0.12073 Alpha virt. eigenvalues -- 0.13823 0.14575 0.16923 0.16995 0.18365 Alpha virt. eigenvalues -- 0.18944 0.19501 0.20208 0.21182 0.21852 Alpha virt. eigenvalues -- 0.24260 0.24640 0.25298 0.25329 0.26095 Alpha virt. eigenvalues -- 0.27786 0.31304 0.35386 0.39039 0.49229 Alpha virt. eigenvalues -- 0.51337 0.52178 0.53147 0.53214 0.59494 Alpha virt. eigenvalues -- 0.60477 0.61080 0.64639 0.64951 0.65409 Alpha virt. eigenvalues -- 0.65994 0.70129 0.70823 0.71809 0.73653 Alpha virt. eigenvalues -- 0.76009 0.77000 0.77606 0.85116 0.85566 Alpha virt. eigenvalues -- 0.85876 0.87569 0.88586 0.88594 0.89587 Alpha virt. eigenvalues -- 0.89946 0.91372 0.92465 0.93218 0.93959 Alpha virt. eigenvalues -- 0.94914 0.95335 0.96423 0.97536 0.98173 Alpha virt. eigenvalues -- 0.99244 1.00560 1.03515 1.05435 1.08830 Alpha virt. eigenvalues -- 1.19517 1.24312 1.25269 1.34627 1.36193 Alpha virt. eigenvalues -- 1.39689 1.40175 1.42740 1.50181 1.54207 Alpha virt. eigenvalues -- 1.58915 1.60335 1.64577 1.66213 1.70287 Alpha virt. eigenvalues -- 1.74569 1.77935 1.79437 1.81255 1.83270 Alpha virt. eigenvalues -- 1.87229 1.88147 1.89032 1.89565 1.90942 Alpha virt. eigenvalues -- 1.99597 2.01027 2.04775 2.10951 2.12028 Alpha virt. eigenvalues -- 2.13469 2.14076 2.14947 2.17970 2.23299 Alpha virt. eigenvalues -- 2.23342 2.26695 2.26987 2.28631 2.28830 Alpha virt. eigenvalues -- 2.30595 2.35494 2.43770 2.43859 2.46446 Alpha virt. eigenvalues -- 2.58798 2.60149 2.63691 2.69590 2.73361 Alpha virt. eigenvalues -- 2.74424 2.75715 2.89406 3.04543 3.07829 Alpha virt. eigenvalues -- 3.78308 4.04888 4.15755 4.26946 4.32807 Alpha virt. eigenvalues -- 4.34299 4.40403 4.55387 4.72157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064392 0.320649 -0.024350 0.003155 -0.000117 -0.000015 2 C 0.320649 5.347060 0.313122 -0.131736 0.008035 0.004993 3 C -0.024350 0.313122 4.336954 0.267209 -0.001456 -0.017633 4 N 0.003155 -0.131736 0.267209 7.103816 0.285205 0.299818 5 H -0.000117 0.008035 -0.001456 0.285205 0.379532 -0.020855 6 H -0.000015 0.004993 -0.017633 0.299818 -0.020855 0.394957 7 O 0.000334 -0.080085 0.583857 -0.092296 0.007904 0.003510 8 H -0.027324 0.353755 -0.030333 0.002808 -0.000211 0.000973 9 H -0.027324 0.353755 -0.030333 0.002808 -0.000211 0.000973 10 C 0.397933 -0.032380 -0.001208 0.000176 -0.000002 -0.000006 11 C -0.055529 0.005220 0.000032 -0.000000 -0.000000 -0.000000 12 H 0.005264 -0.000150 0.000001 0.000000 0.000000 0.000000 13 H -0.006451 -0.000045 0.000002 0.000000 0.000000 -0.000000 14 H -0.006451 -0.000045 0.000002 0.000000 0.000000 -0.000000 15 C -0.057141 -0.001189 0.000476 -0.000069 0.000004 0.000005 16 H 0.005626 -0.000078 -0.000024 0.000000 -0.000000 -0.000000 17 H -0.005678 -0.000222 0.000088 0.000003 -0.000000 -0.000000 18 H -0.003540 0.001126 0.000211 0.000075 -0.000008 -0.000012 19 C -0.057141 -0.001189 0.000476 -0.000069 0.000004 0.000005 20 H 0.005626 -0.000078 -0.000024 0.000000 -0.000000 -0.000000 21 H -0.003540 0.001126 0.000211 0.000075 -0.000008 -0.000012 22 H -0.005678 -0.000222 0.000088 0.000003 -0.000000 -0.000000 23 H 0.365346 -0.037880 0.001681 -0.000078 0.000003 -0.000004 24 H 0.365346 -0.037880 0.001681 -0.000078 0.000003 -0.000004 7 8 9 10 11 12 1 C 0.000334 -0.027324 -0.027324 0.397933 -0.055529 0.005264 2 C -0.080085 0.353755 0.353755 -0.032380 0.005220 -0.000150 3 C 0.583857 -0.030333 -0.030333 -0.001208 0.000032 0.000001 4 N -0.092296 0.002808 0.002808 0.000176 -0.000000 0.000000 5 H 0.007904 -0.000211 -0.000211 -0.000002 -0.000000 0.000000 6 H 0.003510 0.000973 0.000973 -0.000006 -0.000000 0.000000 7 O 8.054294 0.001045 0.001045 0.004236 0.000059 0.000000 8 H 0.001045 0.580220 -0.036195 0.001690 -0.000073 0.000002 9 H 0.001045 -0.036195 0.580220 0.001690 -0.000073 0.000002 10 C 0.004236 0.001690 0.001690 4.682003 0.380568 -0.027738 11 C 0.000059 -0.000073 -0.000073 0.380568 5.173571 0.364640 12 H 0.000000 0.000002 0.000002 -0.027738 0.364640 0.581106 13 H 0.000000 -0.000000 -0.000010 -0.029184 0.363402 -0.030328 14 H 0.000000 -0.000010 -0.000000 -0.029184 0.363402 -0.030328 15 C -0.014280 0.000398 -0.000108 0.393395 -0.065056 -0.004761 16 H 0.000281 0.000001 0.000002 -0.031262 -0.005819 0.004517 17 H 0.000204 -0.000025 0.000004 -0.031546 -0.005587 -0.000099 18 H 0.020800 -0.000251 0.000058 -0.027082 0.005404 -0.000041 19 C -0.014280 -0.000108 0.000398 0.393395 -0.065056 -0.004761 20 H 0.000281 0.000002 0.000001 -0.031262 -0.005819 0.004517 21 H 0.020800 0.000058 -0.000251 -0.027082 0.005404 -0.000041 22 H 0.000204 0.000004 -0.000025 -0.031546 -0.005587 -0.000099 23 H -0.000005 -0.012330 0.004089 -0.034487 -0.006597 -0.000027 24 H -0.000005 0.004089 -0.012330 -0.034487 -0.006597 -0.000027 13 14 15 16 17 18 1 C -0.006451 -0.006451 -0.057141 0.005626 -0.005678 -0.003540 2 C -0.000045 -0.000045 -0.001189 -0.000078 -0.000222 0.001126 3 C 0.000002 0.000002 0.000476 -0.000024 0.000088 0.000211 4 N 0.000000 0.000000 -0.000069 0.000000 0.000003 0.000075 5 H 0.000000 0.000000 0.000004 -0.000000 -0.000000 -0.000008 6 H -0.000000 -0.000000 0.000005 -0.000000 -0.000000 -0.000012 7 O 0.000000 0.000000 -0.014280 0.000281 0.000204 0.020800 8 H -0.000000 -0.000010 0.000398 0.000001 -0.000025 -0.000251 9 H -0.000010 -0.000000 -0.000108 0.000002 0.000004 0.000058 10 C -0.029184 -0.029184 0.393395 -0.031262 -0.031546 -0.027082 11 C 0.363402 0.363402 -0.065056 -0.005819 -0.005587 0.005404 12 H -0.030328 -0.030328 -0.004761 0.004517 -0.000099 -0.000041 13 H 0.592709 -0.032124 0.006028 -0.000006 -0.000052 -0.000187 14 H -0.032124 0.592709 -0.004860 -0.000136 0.004311 -0.000038 15 C 0.006028 -0.004860 5.183407 0.364029 0.359172 0.360324 16 H -0.000006 -0.000136 0.364029 0.592815 -0.032415 -0.025156 17 H -0.000052 0.004311 0.359172 -0.032415 0.611593 -0.027891 18 H -0.000187 -0.000038 0.360324 -0.025156 -0.027891 0.515420 19 C -0.004860 0.006028 -0.057264 -0.004767 0.005671 -0.004320 20 H -0.000136 -0.000006 -0.004767 0.004023 -0.000048 -0.000077 21 H -0.000038 -0.000187 -0.004320 -0.000077 -0.000007 0.001838 22 H 0.004311 -0.000052 0.005671 -0.000048 -0.000198 -0.000007 23 H -0.000236 0.006014 -0.006496 -0.000081 0.004716 -0.000118 24 H 0.006014 -0.000236 0.006226 -0.000210 -0.000047 -0.000091 19 20 21 22 23 24 1 C -0.057141 0.005626 -0.003540 -0.005678 0.365346 0.365346 2 C -0.001189 -0.000078 0.001126 -0.000222 -0.037880 -0.037880 3 C 0.000476 -0.000024 0.000211 0.000088 0.001681 0.001681 4 N -0.000069 0.000000 0.000075 0.000003 -0.000078 -0.000078 5 H 0.000004 -0.000000 -0.000008 -0.000000 0.000003 0.000003 6 H 0.000005 -0.000000 -0.000012 -0.000000 -0.000004 -0.000004 7 O -0.014280 0.000281 0.020800 0.000204 -0.000005 -0.000005 8 H -0.000108 0.000002 0.000058 0.000004 -0.012330 0.004089 9 H 0.000398 0.000001 -0.000251 -0.000025 0.004089 -0.012330 10 C 0.393395 -0.031262 -0.027082 -0.031546 -0.034487 -0.034487 11 C -0.065056 -0.005819 0.005404 -0.005587 -0.006597 -0.006597 12 H -0.004761 0.004517 -0.000041 -0.000099 -0.000027 -0.000027 13 H -0.004860 -0.000136 -0.000038 0.004311 -0.000236 0.006014 14 H 0.006028 -0.000006 -0.000187 -0.000052 0.006014 -0.000236 15 C -0.057264 -0.004767 -0.004320 0.005671 -0.006496 0.006226 16 H -0.004767 0.004023 -0.000077 -0.000048 -0.000081 -0.000210 17 H 0.005671 -0.000048 -0.000007 -0.000198 0.004716 -0.000047 18 H -0.004320 -0.000077 0.001838 -0.000007 -0.000118 -0.000091 19 C 5.183407 0.364029 0.360324 0.359172 0.006226 -0.006496 20 H 0.364029 0.592815 -0.025156 -0.032415 -0.000210 -0.000081 21 H 0.360324 -0.025156 0.515420 -0.027891 -0.000091 -0.000118 22 H 0.359172 -0.032415 -0.027891 0.611593 -0.000047 0.004716 23 H 0.006226 -0.000210 -0.000091 -0.000047 0.618292 -0.038709 24 H -0.006496 -0.000081 -0.000118 0.004716 -0.038709 0.618292 Mulliken charges: 1 1 C -0.253394 2 C -0.385662 3 C 0.599270 4 N -0.740826 5 H 0.342178 6 H 0.333307 7 O -0.497905 8 H 0.161814 9 H 0.161814 10 C 0.113371 11 C -0.439912 12 H 0.138350 13 H 0.131191 14 H 0.131191 15 C -0.458824 16 H 0.128785 17 H 0.118054 18 H 0.183564 19 C -0.458824 20 H 0.128785 21 H 0.183564 22 H 0.118054 23 H 0.131027 24 H 0.131027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008660 2 C -0.062034 3 C 0.599270 4 N -0.065341 7 O -0.497905 10 C 0.113371 11 C -0.039179 15 C -0.028421 19 C -0.028421 APT charges: 1 1 C 0.124882 2 C -0.006015 3 C 1.076466 4 N -0.747006 5 H 0.212158 6 H 0.211437 7 O -0.767176 8 H -0.031609 9 H -0.031609 10 C 0.137648 11 C 0.063736 12 H -0.033854 13 H -0.035755 14 H -0.035755 15 C 0.028609 16 H -0.037555 17 H -0.043560 18 H 0.041333 19 C 0.028609 20 H -0.037555 21 H 0.041333 22 H -0.043560 23 H -0.057602 24 H -0.057602 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009678 2 C -0.069234 3 C 1.076466 4 N -0.323411 7 O -0.767176 10 C 0.137648 11 C -0.041627 15 C -0.011172 19 C -0.011172 Electronic spatial extent (au): = 1521.1836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0583 Y= -2.4126 Z= 0.0000 Tot= 3.8954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3886 YY= -59.7055 ZZ= -58.4757 XY= 2.2077 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.8013 YY= -5.5156 ZZ= -4.2857 XY= 2.2077 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.3027 YYY= 2.4233 ZZZ= 0.0000 XYY= -9.2975 XXY= 7.7554 XXZ= -0.0000 XZZ= -4.6039 YZZ= -0.5750 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1105.9252 YYYY= -418.4355 ZZZZ= -258.8286 XXXY= 75.6896 XXXZ= -0.0000 YYYX= 88.3287 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -266.8456 XXZZ= -280.3716 YYZZ= -107.3960 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 28.2120 N-N= 4.845729400938D+02 E-N=-1.911974549660D+03 KE= 4.018261631102D+02 Symmetry A' KE= 3.476859414212D+02 Symmetry A" KE= 5.414022168902D+01 Exact polarizability: 99.587 0.722 79.646 -0.000 0.000 69.044 Approx polarizability: 124.322 9.513 118.747 -0.000 0.000 99.027 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 --- -199.6385 -144.6045 -39.4423 -7.1555 -7.0245 -4.3851 Low frequencies --- -0.0007 -0.0001 0.0007 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.8039888 5.8277599 462.9950579 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 -- -199.6380 -144.6041 -39.4406 Red. masses -- 1.6464 1.2763 3.6254 Frc consts -- 0.0387 0.0157 0.0033 IR Inten -- 4.2713 218.1781 10.1112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.11 -0.00 -0.00 0.01 -0.00 0.00 -0.12 2 6 0.00 -0.00 0.19 -0.00 -0.00 -0.01 -0.00 0.00 -0.08 3 6 0.00 0.00 -0.02 0.00 -0.00 0.03 -0.00 -0.00 -0.01 4 7 0.00 -0.00 -0.07 0.00 0.00 -0.14 -0.00 -0.00 0.29 5 1 -0.00 -0.00 -0.03 0.00 0.00 0.54 -0.00 -0.00 0.36 6 1 0.00 -0.00 0.02 -0.00 0.00 0.82 -0.00 -0.00 0.59 7 8 -0.00 0.00 -0.03 0.00 -0.00 0.02 -0.00 0.00 -0.26 8 1 -0.21 -0.27 0.45 0.01 0.04 -0.03 -0.01 0.06 -0.11 9 1 0.21 0.27 0.45 -0.01 -0.04 -0.03 0.01 -0.06 -0.11 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 11 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.09 12 1 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.13 13 1 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.05 0.00 0.09 14 1 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.05 -0.00 0.09 15 6 0.02 0.03 0.02 -0.01 -0.00 -0.00 0.10 0.03 0.03 16 1 0.01 0.05 0.06 -0.01 -0.00 -0.01 0.09 0.05 0.13 17 1 0.06 0.05 0.00 -0.01 -0.00 -0.00 0.21 0.05 0.02 18 1 0.01 0.02 0.01 -0.01 -0.00 0.00 0.09 0.00 -0.05 19 6 -0.02 -0.03 0.02 0.01 0.00 -0.00 -0.10 -0.03 0.03 20 1 -0.01 -0.05 0.06 0.01 0.00 -0.01 -0.09 -0.05 0.13 21 1 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.09 -0.00 -0.05 22 1 -0.06 -0.05 0.00 0.01 0.00 -0.00 -0.21 -0.05 0.02 23 1 -0.09 0.22 -0.29 0.00 -0.02 0.02 0.01 0.09 -0.18 24 1 0.09 -0.22 -0.29 -0.00 0.02 0.02 -0.01 -0.09 -0.18 4 5 6 A" A' A' Frequencies -- 142.7776 168.1497 210.9204 Red. masses -- 2.8035 4.1249 3.8066 Frc consts -- 0.0337 0.0687 0.0998 IR Inten -- 1.8185 4.6452 3.9118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.13 -0.01 -0.10 0.00 0.06 -0.08 -0.00 2 6 -0.00 -0.00 -0.05 -0.00 -0.09 0.00 0.10 0.12 -0.00 3 6 0.00 -0.00 0.06 0.12 -0.03 -0.00 0.03 0.13 0.00 4 7 0.00 0.00 0.01 0.13 0.14 0.00 0.03 -0.06 0.00 5 1 0.00 0.00 0.12 0.25 0.20 -0.00 -0.10 -0.14 0.00 6 1 0.00 0.00 -0.10 0.02 0.21 -0.00 0.15 -0.14 -0.00 7 8 0.00 -0.00 0.20 0.23 -0.09 -0.00 -0.14 0.23 0.00 8 1 -0.04 0.03 -0.04 -0.03 -0.06 -0.00 0.07 0.15 0.00 9 1 0.04 -0.03 -0.04 -0.03 -0.06 0.00 0.07 0.15 -0.00 10 6 -0.00 -0.00 -0.05 -0.11 0.01 0.00 0.05 -0.10 -0.00 11 6 0.00 0.00 0.15 0.00 0.18 -0.00 0.14 0.04 0.00 12 1 -0.00 0.00 0.06 -0.09 0.31 0.00 0.06 0.16 0.00 13 1 -0.04 0.17 0.28 0.09 0.19 0.00 0.22 0.05 0.00 14 1 0.04 -0.17 0.28 0.09 0.19 -0.00 0.22 0.05 -0.00 15 6 0.10 -0.09 -0.11 -0.19 -0.03 -0.03 -0.10 -0.14 -0.02 16 1 0.01 0.03 -0.02 -0.27 0.08 -0.03 -0.24 0.05 -0.04 17 1 0.31 -0.15 -0.06 -0.08 -0.07 0.00 0.04 -0.18 0.01 18 1 0.02 -0.20 -0.29 -0.26 -0.14 -0.09 -0.23 -0.32 -0.06 19 6 -0.10 0.09 -0.11 -0.19 -0.03 0.03 -0.10 -0.14 0.02 20 1 -0.01 -0.03 -0.02 -0.27 0.08 0.03 -0.24 0.05 0.04 21 1 -0.02 0.20 -0.29 -0.26 -0.14 0.09 -0.23 -0.32 0.06 22 1 -0.31 0.15 -0.06 -0.08 -0.07 -0.00 0.04 -0.18 -0.01 23 1 -0.02 0.10 -0.21 0.02 -0.09 -0.00 0.00 -0.09 -0.00 24 1 0.02 -0.10 -0.21 0.02 -0.09 0.00 0.00 -0.09 0.00 7 8 9 A" A' A" Frequencies -- 225.6122 264.6771 279.4158 Red. masses -- 1.0875 1.1053 1.0778 Frc consts -- 0.0326 0.0456 0.0496 IR Inten -- 0.0074 0.1266 0.0040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 -0.01 0.01 0.00 -0.00 -0.00 0.04 2 6 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.03 3 6 -0.00 -0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.01 4 7 -0.00 0.00 0.01 -0.03 0.03 0.00 0.00 -0.00 -0.01 5 1 0.00 0.00 0.04 -0.00 0.05 -0.00 -0.00 -0.00 -0.03 6 1 -0.00 0.00 -0.00 -0.06 0.05 -0.00 0.00 -0.00 0.00 7 8 0.00 -0.00 0.02 -0.00 -0.03 -0.00 0.00 0.00 0.00 8 1 -0.02 -0.02 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.03 9 1 0.02 0.02 0.02 -0.02 -0.01 0.00 -0.00 0.00 0.03 10 6 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.02 11 6 -0.00 -0.00 0.04 0.00 -0.01 -0.00 -0.00 -0.00 -0.03 12 1 -0.00 -0.00 0.37 0.01 -0.01 0.00 -0.00 -0.00 0.43 13 1 -0.17 -0.21 -0.10 0.00 -0.01 0.00 -0.20 -0.35 -0.28 14 1 0.17 0.21 -0.10 0.00 -0.01 -0.00 0.20 0.35 -0.28 15 6 0.03 -0.02 -0.02 0.04 0.00 0.00 0.03 -0.00 -0.02 16 1 0.20 -0.27 -0.19 -0.15 0.28 0.23 -0.07 0.14 0.11 17 1 -0.30 -0.04 -0.02 0.46 0.01 0.01 0.26 -0.00 -0.01 18 1 0.19 0.21 0.11 -0.14 -0.25 -0.21 -0.06 -0.13 -0.14 19 6 -0.03 0.02 -0.02 0.04 0.00 -0.00 -0.03 0.00 -0.02 20 1 -0.20 0.27 -0.19 -0.15 0.28 -0.23 0.07 -0.14 0.11 21 1 -0.19 -0.21 0.11 -0.14 -0.25 0.21 0.06 0.13 -0.14 22 1 0.30 0.04 -0.02 0.46 0.01 -0.01 -0.26 0.00 -0.01 23 1 0.00 0.02 -0.05 -0.01 0.01 0.00 -0.01 -0.07 0.09 24 1 -0.00 -0.02 -0.05 -0.01 0.01 -0.00 0.01 0.07 0.09 10 11 12 A' A" A' Frequencies -- 317.1993 320.6866 380.7374 Red. masses -- 2.9063 2.0324 2.3308 Frc consts -- 0.1723 0.1231 0.1991 IR Inten -- 0.8877 0.1997 1.0494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.10 0.02 -0.12 0.00 2 6 -0.09 -0.02 0.00 0.00 0.00 0.07 -0.00 -0.03 0.00 3 6 -0.13 -0.03 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.00 4 7 -0.14 0.14 -0.00 0.00 -0.00 -0.01 -0.02 0.07 0.00 5 1 0.01 0.23 -0.00 -0.00 -0.00 -0.08 0.08 0.13 -0.00 6 1 -0.29 0.24 0.00 0.00 -0.00 0.02 -0.10 0.13 -0.00 7 8 -0.04 -0.08 0.00 -0.00 0.00 0.01 -0.03 0.01 -0.00 8 1 -0.05 -0.05 0.00 0.03 0.03 0.04 -0.02 -0.02 0.00 9 1 -0.05 -0.05 -0.00 -0.03 -0.03 0.04 -0.02 -0.02 -0.00 10 6 0.07 -0.02 -0.00 -0.00 0.00 -0.06 0.04 -0.12 -0.00 11 6 0.19 0.14 -0.00 -0.00 -0.00 -0.09 0.11 -0.05 0.00 12 1 0.06 0.32 0.00 -0.00 -0.00 -0.32 0.06 0.01 0.00 13 1 0.32 0.16 0.00 0.13 0.14 0.00 0.16 -0.05 0.00 14 1 0.32 0.16 -0.00 -0.13 -0.14 0.00 0.16 -0.05 -0.00 15 6 0.07 -0.08 -0.04 0.17 0.06 -0.03 -0.04 0.08 0.16 16 1 0.14 -0.19 -0.17 0.28 -0.09 0.08 -0.06 0.12 0.28 17 1 -0.08 -0.16 0.01 0.14 0.11 -0.07 -0.08 0.33 -0.01 18 1 0.13 0.00 -0.02 0.27 0.20 -0.06 -0.05 0.07 0.39 19 6 0.07 -0.08 0.04 -0.17 -0.06 -0.03 -0.04 0.08 -0.16 20 1 0.14 -0.19 0.17 -0.28 0.09 0.08 -0.06 0.12 -0.28 21 1 0.13 0.00 0.02 -0.27 -0.20 -0.06 -0.05 0.07 -0.39 22 1 -0.08 -0.16 -0.01 -0.14 -0.11 -0.07 -0.08 0.33 0.01 23 1 -0.02 -0.00 -0.00 -0.03 -0.22 0.25 -0.02 -0.12 -0.00 24 1 -0.02 -0.00 0.00 0.03 0.22 0.25 -0.02 -0.12 0.00 13 14 15 A" A' A" Frequencies -- 409.1649 444.4899 473.5993 Red. masses -- 2.1136 2.2918 1.5225 Frc consts -- 0.2085 0.2668 0.2012 IR Inten -- 0.0709 0.4204 3.6636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.13 -0.10 -0.00 -0.00 -0.00 0.03 2 6 -0.00 0.00 0.03 -0.08 -0.00 0.00 -0.00 -0.00 -0.06 3 6 0.00 0.00 0.02 0.04 0.05 0.00 0.00 0.00 -0.19 4 7 0.00 -0.00 -0.00 0.05 -0.09 -0.00 0.00 -0.00 0.05 5 1 -0.00 -0.00 -0.06 -0.11 -0.18 -0.00 -0.00 -0.00 0.70 6 1 0.00 -0.00 0.02 0.20 -0.18 0.00 0.00 -0.00 -0.28 7 8 0.00 0.00 -0.01 0.03 0.06 -0.00 0.00 0.00 0.05 8 1 -0.01 -0.00 0.04 -0.13 0.05 -0.00 -0.09 -0.33 0.18 9 1 0.01 0.00 0.04 -0.13 0.05 0.00 0.09 0.33 0.18 10 6 -0.00 0.00 -0.14 -0.13 -0.07 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.16 -0.03 0.14 -0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 0.32 -0.19 0.35 -0.00 -0.00 0.00 -0.02 13 1 -0.24 0.14 0.28 0.13 0.16 0.00 0.01 0.01 0.00 14 1 0.24 -0.14 0.28 0.13 0.16 -0.00 -0.01 -0.01 0.00 15 6 -0.06 0.13 -0.07 0.09 -0.01 0.05 0.00 0.00 0.00 16 1 -0.10 0.19 -0.02 0.19 -0.15 0.25 0.00 0.01 0.02 17 1 -0.08 0.27 -0.17 0.17 0.06 0.00 0.02 0.01 -0.00 18 1 -0.09 0.10 0.08 0.19 0.13 -0.07 0.00 0.00 -0.00 19 6 0.06 -0.13 -0.07 0.09 -0.01 -0.05 -0.00 -0.00 0.00 20 1 0.10 -0.19 -0.02 0.19 -0.15 -0.25 -0.00 -0.01 0.02 21 1 0.09 -0.10 0.08 0.19 0.13 0.07 -0.00 -0.00 -0.00 22 1 0.08 -0.27 -0.17 0.17 0.06 -0.00 -0.02 -0.01 -0.00 23 1 -0.04 -0.19 0.15 -0.13 -0.10 -0.00 0.06 -0.13 0.15 24 1 0.04 0.19 0.15 -0.13 -0.10 0.00 -0.06 0.13 0.15 16 17 18 A' A" A' Frequencies -- 538.6039 623.5887 675.3280 Red. masses -- 3.2493 1.2991 4.3015 Frc consts -- 0.5554 0.2976 1.1558 IR Inten -- 16.2253 7.1469 1.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.15 0.00 0.00 0.00 0.00 0.16 0.07 0.00 2 6 -0.12 0.15 0.00 0.00 0.00 0.07 0.24 0.21 -0.00 3 6 -0.05 0.06 -0.00 -0.00 -0.00 0.11 -0.08 -0.00 -0.00 4 7 -0.06 -0.12 0.00 -0.00 0.00 -0.05 -0.15 0.01 0.00 5 1 -0.41 -0.32 -0.00 0.00 0.00 0.68 -0.14 0.02 -0.00 6 1 0.25 -0.32 0.00 -0.00 0.00 -0.58 -0.17 0.02 0.00 7 8 0.21 -0.09 0.00 0.00 -0.00 -0.07 0.08 -0.11 0.00 8 1 -0.10 0.13 -0.00 0.09 0.23 -0.11 0.29 0.11 0.02 9 1 -0.10 0.13 0.00 -0.09 -0.23 -0.11 0.29 0.11 -0.02 10 6 0.09 -0.03 -0.00 0.00 -0.00 -0.00 -0.09 -0.06 -0.00 11 6 0.14 -0.05 -0.00 0.00 -0.00 0.00 -0.18 0.10 0.00 12 1 0.11 -0.01 -0.00 -0.00 0.00 0.01 -0.24 0.17 0.00 13 1 0.17 -0.05 0.00 -0.01 -0.00 0.00 -0.13 0.11 0.00 14 1 0.17 -0.05 -0.00 0.01 0.00 0.00 -0.13 0.11 -0.00 15 6 -0.04 -0.00 0.03 -0.00 0.00 -0.01 -0.01 -0.10 0.14 16 1 -0.11 0.09 -0.06 0.00 0.00 -0.00 0.06 -0.18 0.28 17 1 -0.10 0.03 0.01 -0.00 0.01 -0.01 0.05 -0.05 0.11 18 1 -0.11 -0.09 0.16 0.00 0.01 -0.01 0.06 -0.02 0.09 19 6 -0.04 -0.00 -0.03 0.00 -0.00 -0.01 -0.01 -0.10 -0.14 20 1 -0.11 0.09 0.06 -0.00 -0.00 -0.00 0.06 -0.18 -0.28 21 1 -0.11 -0.09 -0.16 -0.00 -0.01 -0.01 0.06 -0.02 -0.09 22 1 -0.10 0.03 -0.01 0.00 -0.01 -0.01 0.05 -0.05 -0.11 23 1 -0.18 0.12 0.01 -0.05 0.08 -0.07 0.11 0.05 -0.00 24 1 -0.18 0.12 -0.01 0.05 -0.08 -0.07 0.11 0.05 0.00 19 20 21 A' A' A" Frequencies -- 711.6166 805.5326 822.1776 Red. masses -- 3.6335 3.0507 1.7063 Frc consts -- 1.0841 1.1663 0.6796 IR Inten -- 3.0429 5.9268 6.5727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.28 -0.00 -0.08 -0.08 0.00 -0.00 -0.00 -0.15 2 6 -0.03 0.04 -0.00 0.11 0.25 0.00 0.00 0.00 -0.07 3 6 0.09 -0.15 -0.00 0.02 -0.10 -0.00 0.00 -0.00 0.15 4 7 0.19 -0.02 0.00 0.02 -0.03 0.00 0.00 -0.00 -0.03 5 1 0.57 0.19 -0.00 0.32 0.13 -0.00 0.00 0.00 0.01 6 1 -0.12 0.18 0.00 -0.26 0.14 0.00 -0.00 0.00 -0.11 7 8 -0.14 -0.03 0.00 -0.04 -0.10 0.00 -0.00 -0.00 -0.04 8 1 -0.01 0.02 0.00 0.03 0.27 0.03 -0.32 -0.08 0.15 9 1 -0.01 0.02 -0.00 0.03 0.27 -0.03 0.32 0.08 0.15 10 6 0.00 -0.02 0.00 -0.08 -0.08 0.00 -0.00 -0.00 -0.03 11 6 0.01 0.01 -0.00 0.07 -0.07 0.00 0.00 -0.00 -0.01 12 1 -0.10 0.16 0.00 -0.01 0.04 0.00 0.00 0.00 -0.03 13 1 0.11 0.04 0.01 0.17 -0.06 0.00 0.01 0.01 -0.00 14 1 0.11 0.04 -0.01 0.17 -0.06 -0.00 -0.01 -0.01 -0.00 15 6 -0.00 -0.08 0.11 -0.02 0.07 -0.14 0.01 -0.04 0.06 16 1 -0.03 -0.04 0.08 0.04 0.00 0.03 -0.02 0.00 -0.03 17 1 -0.02 -0.08 0.11 0.05 0.18 -0.21 -0.04 -0.07 0.08 18 1 -0.03 -0.12 0.15 0.05 0.17 -0.18 -0.03 -0.09 0.09 19 6 -0.00 -0.08 -0.11 -0.02 0.07 0.14 -0.01 0.04 0.06 20 1 -0.03 -0.04 -0.08 0.04 0.00 -0.03 0.02 -0.00 -0.03 21 1 -0.03 -0.12 -0.15 0.05 0.17 0.18 0.03 0.09 0.09 22 1 -0.02 -0.08 -0.11 0.05 0.18 0.21 0.04 0.07 0.08 23 1 -0.14 0.26 0.02 -0.21 -0.11 -0.00 0.09 -0.49 0.23 24 1 -0.14 0.26 -0.02 -0.21 -0.11 0.00 -0.09 0.49 0.23 22 23 24 A' A' A" Frequencies -- 902.5223 944.8518 949.6440 Red. masses -- 2.3271 1.6732 1.8968 Frc consts -- 1.1168 0.8801 1.0079 IR Inten -- 0.5878 4.6987 0.0147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.15 0.00 -0.01 -0.06 0.00 0.00 0.00 0.03 2 6 -0.05 0.12 0.00 -0.02 0.05 -0.00 0.00 -0.00 -0.07 3 6 0.01 -0.04 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.07 4 7 0.03 -0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 5 1 0.17 0.05 0.00 0.08 0.02 0.00 -0.00 -0.00 -0.00 6 1 -0.09 0.05 -0.00 -0.06 0.03 -0.00 0.00 -0.00 -0.04 7 8 -0.02 -0.04 -0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.02 8 1 -0.16 0.19 0.01 -0.07 0.09 0.00 -0.11 -0.11 0.06 9 1 -0.16 0.19 -0.01 -0.07 0.09 -0.00 0.11 0.11 0.06 10 6 0.18 0.02 -0.00 -0.05 0.13 0.00 0.00 -0.00 0.15 11 6 -0.12 0.13 -0.00 0.13 0.02 0.00 -0.00 0.00 0.09 12 1 0.05 -0.10 -0.00 0.43 -0.39 -0.00 -0.00 0.00 -0.16 13 1 -0.30 0.10 -0.01 -0.19 -0.06 -0.03 0.33 -0.24 -0.11 14 1 -0.30 0.10 0.01 -0.19 -0.06 0.03 -0.33 0.24 -0.11 15 6 0.06 -0.01 0.02 -0.04 -0.00 0.09 0.02 0.12 -0.08 16 1 -0.07 0.18 -0.24 0.08 -0.17 0.09 -0.02 0.16 -0.36 17 1 -0.10 -0.04 0.04 0.08 -0.23 0.25 -0.05 -0.13 0.09 18 1 -0.08 -0.19 0.23 0.05 0.11 -0.25 -0.05 0.01 -0.19 19 6 0.06 -0.01 -0.02 -0.04 -0.00 -0.09 -0.02 -0.12 -0.08 20 1 -0.07 0.18 0.24 0.08 -0.17 -0.09 0.02 -0.16 -0.36 21 1 -0.08 -0.19 -0.23 0.05 0.11 0.25 0.05 -0.01 -0.19 22 1 -0.10 -0.04 -0.04 0.08 -0.23 -0.25 0.05 0.13 0.09 23 1 -0.13 -0.16 -0.01 -0.02 -0.05 -0.01 0.10 0.06 0.01 24 1 -0.13 -0.16 0.01 -0.02 -0.05 0.01 -0.10 -0.06 0.01 25 26 27 A" A" A' Frequencies -- 976.1099 977.6024 1058.6877 Red. masses -- 1.2252 1.7017 1.5198 Frc consts -- 0.6878 0.9582 1.0036 IR Inten -- 0.1581 1.2562 1.0303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 0.00 -0.00 -0.11 0.06 0.05 -0.00 2 6 -0.00 0.00 0.03 -0.00 0.00 0.15 -0.06 0.01 0.00 3 6 0.00 0.00 -0.03 0.00 -0.00 -0.14 -0.02 -0.00 -0.00 4 7 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.05 0.03 0.00 5 1 0.00 -0.00 0.00 0.00 0.00 0.01 -0.06 -0.04 -0.00 6 1 -0.00 -0.00 0.01 -0.00 0.00 0.07 0.19 -0.06 -0.00 7 8 -0.00 0.00 0.01 0.00 0.00 0.03 -0.02 -0.02 0.00 8 1 0.05 0.06 -0.03 0.21 0.26 -0.12 -0.01 -0.03 -0.01 9 1 -0.05 -0.06 -0.03 -0.21 -0.26 -0.12 -0.01 -0.03 0.01 10 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.03 -0.06 0.00 11 6 0.00 -0.00 0.07 0.00 0.00 0.00 0.03 0.10 0.00 12 1 0.00 -0.00 -0.16 0.00 -0.00 -0.01 0.31 -0.29 -0.00 13 1 0.29 -0.22 -0.11 0.00 0.00 0.00 -0.30 0.01 -0.04 14 1 -0.29 0.22 -0.11 -0.00 -0.00 0.00 -0.30 0.01 0.04 15 6 0.04 -0.06 -0.03 0.03 0.04 0.03 -0.03 -0.05 -0.06 16 1 -0.09 0.13 0.04 -0.03 0.12 -0.32 0.02 -0.10 0.29 17 1 -0.10 0.25 -0.24 -0.07 -0.23 0.22 0.06 0.26 -0.28 18 1 -0.04 -0.14 0.38 -0.08 -0.11 -0.05 0.07 0.09 0.09 19 6 -0.04 0.06 -0.03 -0.03 -0.04 0.03 -0.03 -0.05 0.06 20 1 0.09 -0.13 0.04 0.03 -0.12 -0.32 0.02 -0.10 -0.29 21 1 0.04 0.14 0.38 0.08 0.11 -0.05 0.07 0.09 -0.09 22 1 0.10 -0.25 -0.24 0.07 0.23 0.22 0.06 0.26 0.28 23 1 -0.03 -0.04 0.01 -0.12 -0.28 0.07 -0.01 0.03 0.00 24 1 0.03 0.04 0.01 0.12 0.28 0.07 -0.01 0.03 -0.00 28 29 30 A" A' A' Frequencies -- 1084.5064 1086.8181 1101.0837 Red. masses -- 1.4476 2.8789 1.9939 Frc consts -- 1.0031 2.0035 1.4243 IR Inten -- 0.3082 0.1471 3.3139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.09 0.22 -0.04 0.00 -0.15 -0.02 -0.00 2 6 0.00 -0.00 -0.06 -0.18 0.12 -0.00 0.15 -0.01 0.00 3 6 0.00 0.00 0.04 -0.07 -0.02 0.00 -0.05 -0.01 -0.00 4 7 -0.00 -0.00 -0.01 0.15 0.07 -0.00 0.06 0.14 0.00 5 1 0.00 0.00 0.00 -0.15 -0.10 -0.00 -0.44 -0.15 0.00 6 1 -0.00 0.00 -0.02 0.53 -0.16 -0.00 0.62 -0.21 0.00 7 8 0.00 0.00 -0.01 -0.08 -0.10 -0.00 -0.07 -0.07 0.00 8 1 -0.00 -0.14 0.03 -0.18 0.13 -0.01 0.23 -0.12 0.02 9 1 0.00 0.14 0.03 -0.18 0.13 0.01 0.23 -0.12 -0.02 10 6 0.00 -0.00 -0.04 -0.03 0.02 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.08 -0.05 -0.08 -0.00 0.02 0.02 0.00 12 1 0.00 -0.00 0.12 -0.29 0.25 0.00 0.09 -0.07 -0.00 13 1 -0.22 0.17 0.07 0.23 -0.01 0.03 -0.05 -0.00 -0.01 14 1 0.22 -0.17 0.07 0.23 -0.01 -0.03 -0.05 -0.00 0.01 15 6 0.10 0.00 0.02 -0.01 0.02 0.02 0.02 0.02 0.01 16 1 -0.08 0.23 -0.30 0.03 -0.03 -0.02 -0.00 0.04 -0.11 17 1 -0.15 -0.06 0.06 0.02 -0.09 0.10 -0.02 -0.07 0.07 18 1 -0.10 -0.25 0.26 -0.00 0.02 -0.09 -0.02 -0.04 -0.01 19 6 -0.10 -0.00 0.02 -0.01 0.02 -0.02 0.02 0.02 -0.01 20 1 0.08 -0.23 -0.30 0.03 -0.03 0.02 -0.00 0.04 0.11 21 1 0.10 0.25 0.26 -0.00 0.02 0.09 -0.02 -0.04 0.01 22 1 0.15 0.06 0.06 0.02 -0.09 -0.10 -0.02 -0.07 -0.07 23 1 -0.08 0.18 -0.06 0.21 -0.01 -0.03 -0.19 -0.05 0.01 24 1 0.08 -0.18 -0.06 0.21 -0.01 0.03 -0.19 -0.05 -0.01 31 32 33 A" A' A' Frequencies -- 1230.7037 1238.7923 1270.2276 Red. masses -- 1.7861 2.1992 2.2318 Frc consts -- 1.5939 1.9884 2.1216 IR Inten -- 1.4391 12.3327 112.7484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 0.01 0.04 -0.00 -0.04 -0.02 -0.00 2 6 0.00 -0.00 0.06 -0.02 -0.02 -0.00 0.06 -0.04 -0.00 3 6 -0.00 -0.00 -0.03 -0.01 0.00 0.00 0.16 -0.07 0.00 4 7 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.06 -0.00 5 1 -0.00 -0.00 -0.00 0.04 0.01 -0.00 -0.39 -0.11 -0.00 6 1 0.00 0.00 0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 7 8 0.00 0.00 0.01 0.01 0.01 0.00 -0.03 -0.01 -0.00 8 1 -0.10 0.18 0.00 0.09 -0.11 -0.00 -0.29 0.30 -0.01 9 1 0.10 -0.18 0.00 0.09 -0.11 0.00 -0.29 0.30 0.01 10 6 0.00 0.00 0.21 0.22 -0.16 -0.00 0.14 0.17 -0.00 11 6 -0.00 -0.00 -0.09 -0.07 0.01 0.00 -0.04 -0.05 0.00 12 1 -0.00 0.00 0.17 -0.16 0.13 -0.00 -0.17 0.14 -0.00 13 1 -0.22 0.21 0.08 -0.05 0.06 0.02 0.15 0.05 0.06 14 1 0.22 -0.21 0.08 -0.05 0.06 -0.02 0.15 0.05 -0.06 15 6 0.02 -0.01 -0.06 -0.09 0.07 0.01 -0.05 -0.06 -0.01 16 1 -0.05 0.10 -0.00 0.13 -0.22 0.00 0.01 -0.12 0.26 17 1 -0.03 0.17 -0.18 0.20 -0.14 0.16 0.11 0.09 -0.10 18 1 0.02 0.01 0.08 0.04 0.20 -0.37 0.08 0.12 0.06 19 6 -0.02 0.01 -0.06 -0.09 0.07 -0.01 -0.05 -0.06 0.01 20 1 0.05 -0.10 -0.00 0.13 -0.22 -0.00 0.01 -0.12 -0.26 21 1 -0.02 -0.01 0.08 0.04 0.20 0.37 0.08 0.12 -0.06 22 1 0.03 -0.17 -0.18 0.20 -0.14 -0.16 0.11 0.09 0.10 23 1 0.47 -0.04 0.07 -0.24 -0.07 0.03 -0.02 0.00 -0.01 24 1 -0.47 0.04 0.07 -0.24 -0.07 -0.03 -0.02 0.00 0.01 34 35 36 A' A" A" Frequencies -- 1303.1433 1308.4991 1370.5951 Red. masses -- 2.5708 1.1202 1.2659 Frc consts -- 2.5722 1.1300 1.4011 IR Inten -- 82.8754 0.1053 1.2099 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.00 0.00 0.00 -0.06 -0.00 -0.00 0.01 2 6 -0.01 -0.03 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.04 3 6 0.20 -0.09 -0.00 0.00 0.00 0.06 0.00 -0.00 -0.00 4 7 -0.09 0.06 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 5 1 -0.43 -0.13 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 8 -0.04 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 8 1 -0.27 0.29 -0.05 0.56 -0.41 -0.03 0.06 0.02 -0.00 9 1 -0.27 0.29 0.05 -0.56 0.41 -0.03 -0.06 -0.02 -0.00 10 6 -0.10 -0.20 0.00 -0.00 -0.00 0.04 0.00 0.00 -0.14 11 6 0.03 0.06 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.04 12 1 0.14 -0.10 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.14 13 1 -0.18 -0.05 -0.06 -0.02 0.02 0.01 0.02 -0.08 -0.03 14 1 -0.18 -0.05 0.06 0.02 -0.02 0.01 -0.02 0.08 -0.03 15 6 0.03 0.06 0.01 -0.00 -0.00 -0.01 0.01 0.02 0.02 16 1 -0.00 0.09 -0.24 -0.01 0.00 0.01 0.05 -0.06 0.02 17 1 -0.08 -0.08 0.09 0.00 0.03 -0.03 -0.00 -0.12 0.11 18 1 -0.06 -0.08 -0.12 0.01 0.01 -0.00 -0.07 -0.09 0.05 19 6 0.03 0.06 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.02 20 1 -0.00 0.09 0.24 0.01 -0.00 0.01 -0.05 0.06 0.02 21 1 -0.06 -0.08 0.12 -0.01 -0.01 -0.00 0.07 0.09 0.05 22 1 -0.08 -0.08 -0.09 -0.00 -0.03 -0.03 0.00 0.12 0.11 23 1 0.05 0.05 0.01 0.07 -0.09 0.01 0.63 0.15 0.01 24 1 0.05 0.05 -0.01 -0.07 0.09 0.01 -0.63 -0.15 0.01 37 38 39 A' A' A" Frequencies -- 1394.6173 1422.3647 1423.8310 Red. masses -- 1.4337 1.4844 1.2572 Frc consts -- 1.6429 1.7694 1.5016 IR Inten -- 23.5293 26.0966 10.9475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.00 -0.05 -0.05 0.00 -0.00 -0.00 -0.01 2 6 0.07 -0.04 0.00 -0.08 0.10 -0.00 -0.00 0.00 -0.00 3 6 -0.08 0.06 -0.00 0.10 -0.05 0.00 0.00 -0.00 -0.00 4 7 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.00 0.00 -0.00 5 1 0.14 0.05 -0.00 -0.15 -0.05 -0.00 -0.00 -0.00 0.00 6 1 0.04 -0.01 -0.00 -0.04 0.02 -0.00 -0.00 0.00 -0.00 7 8 -0.00 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 8 1 -0.21 0.26 -0.03 0.25 -0.30 0.07 -0.00 -0.00 -0.00 9 1 -0.21 0.26 0.03 0.25 -0.30 -0.07 0.00 0.00 -0.00 10 6 0.05 -0.06 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.04 11 6 -0.01 0.02 0.00 0.03 -0.02 0.00 -0.00 0.00 -0.01 12 1 0.02 -0.02 0.00 -0.10 0.13 -0.00 0.00 -0.00 0.07 13 1 -0.02 -0.01 -0.02 -0.14 0.07 0.07 0.01 0.03 0.01 14 1 -0.02 -0.01 0.02 -0.14 0.07 -0.07 -0.01 -0.03 0.01 15 6 -0.02 0.00 0.01 -0.01 -0.03 0.04 -0.00 0.05 -0.09 16 1 0.01 -0.03 -0.09 -0.08 0.08 -0.19 0.12 -0.12 0.36 17 1 0.06 0.06 -0.03 0.02 0.20 -0.13 0.01 -0.34 0.20 18 1 0.02 0.05 -0.11 0.10 0.10 -0.20 -0.13 -0.11 0.37 19 6 -0.02 0.00 -0.01 -0.01 -0.03 -0.04 0.00 -0.05 -0.09 20 1 0.01 -0.03 0.09 -0.08 0.08 0.19 -0.12 0.12 0.36 21 1 0.02 0.05 0.11 0.10 0.10 0.20 0.13 0.11 0.37 22 1 0.06 0.06 0.03 0.02 0.20 0.13 -0.01 0.34 0.20 23 1 0.54 0.20 -0.03 0.27 0.13 -0.07 -0.09 -0.03 0.00 24 1 0.54 0.20 0.03 0.27 0.13 0.07 0.09 0.03 0.00 40 41 42 A' A' A' Frequencies -- 1425.4345 1458.8192 1494.8472 Red. masses -- 1.3188 1.2430 1.0769 Frc consts -- 1.5787 1.5585 1.4178 IR Inten -- 12.5053 11.7434 3.4095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.04 0.02 -0.00 -0.03 0.02 -0.00 2 6 -0.04 0.05 0.00 0.01 -0.03 0.00 -0.06 -0.03 -0.00 3 6 0.05 -0.03 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 4 7 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 5 1 -0.09 -0.03 0.00 0.04 0.01 0.00 0.00 0.01 0.00 6 1 -0.03 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 7 8 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 8 1 0.13 -0.15 0.03 -0.04 0.08 -0.04 0.38 0.28 -0.37 9 1 0.13 -0.15 -0.03 -0.04 0.08 0.04 0.38 0.28 0.37 10 6 0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 11 6 -0.10 0.06 0.00 -0.07 0.04 0.00 -0.00 -0.01 0.00 12 1 0.26 -0.39 -0.00 0.17 -0.27 -0.00 0.02 -0.04 -0.00 13 1 0.40 -0.15 -0.17 0.30 -0.08 -0.10 0.02 0.07 0.06 14 1 0.40 -0.15 0.17 0.30 -0.08 0.10 0.02 0.07 -0.06 15 6 -0.01 0.03 -0.03 0.00 -0.04 0.06 0.00 -0.00 -0.00 16 1 0.07 -0.08 0.11 -0.11 0.11 -0.25 -0.02 0.03 0.04 17 1 0.04 -0.13 0.08 -0.01 0.26 -0.16 -0.04 -0.02 0.01 18 1 -0.06 -0.04 0.13 0.12 0.10 -0.27 0.02 0.02 -0.01 19 6 -0.01 0.03 0.03 0.00 -0.04 -0.06 0.00 -0.00 0.00 20 1 0.07 -0.08 -0.11 -0.11 0.11 0.25 -0.02 0.03 -0.04 21 1 -0.06 -0.04 -0.13 0.12 0.10 0.27 0.02 0.02 0.01 22 1 0.04 -0.13 -0.08 -0.01 0.26 0.16 -0.04 -0.02 -0.01 23 1 0.21 0.08 -0.03 -0.21 -0.05 0.01 0.13 -0.24 0.21 24 1 0.21 0.08 0.03 -0.21 -0.05 -0.01 0.13 -0.24 -0.21 43 44 45 A" A' A" Frequencies -- 1509.3486 1515.9350 1526.5086 Red. masses -- 1.0463 1.0598 1.0481 Frc consts -- 1.4044 1.4350 1.4390 IR Inten -- 0.8611 0.0694 0.9824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.02 0.02 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 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.00 0.00 -0.01 -0.01 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 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.00 0.00 0.00 -0.15 -0.12 0.16 0.01 -0.00 -0.00 9 1 0.00 -0.00 0.00 -0.15 -0.12 -0.16 -0.01 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.02 11 6 0.00 0.00 -0.02 -0.03 -0.03 -0.00 -0.00 -0.00 -0.04 12 1 -0.00 0.00 0.28 0.15 -0.24 0.00 0.00 -0.00 0.57 13 1 0.17 0.07 0.02 0.10 0.36 0.27 0.37 0.13 0.04 14 1 -0.17 -0.07 0.02 0.10 0.36 -0.27 -0.37 -0.13 0.04 15 6 -0.03 0.01 0.01 0.02 0.00 -0.00 0.02 0.01 0.01 16 1 0.15 -0.24 -0.32 -0.02 0.05 0.16 0.05 -0.05 0.14 17 1 0.42 0.11 -0.05 -0.25 -0.01 0.00 -0.26 0.06 -0.03 18 1 -0.09 -0.06 0.21 -0.02 -0.05 -0.17 -0.10 -0.16 -0.21 19 6 0.03 -0.01 0.01 0.02 0.00 0.00 -0.02 -0.01 0.01 20 1 -0.15 0.24 -0.32 -0.02 0.05 -0.16 -0.05 0.05 0.14 21 1 0.09 0.06 0.21 -0.02 -0.05 0.17 0.10 0.16 -0.21 22 1 -0.42 -0.11 -0.05 -0.25 -0.01 -0.00 0.26 -0.06 -0.03 23 1 0.01 0.00 -0.00 0.10 -0.16 0.15 0.03 0.01 -0.00 24 1 -0.01 -0.00 -0.00 0.10 -0.16 -0.15 -0.03 -0.01 -0.00 46 47 48 A' A' A" Frequencies -- 1528.8921 1539.5671 1549.4076 Red. masses -- 1.0599 1.0660 1.0559 Frc consts -- 1.4597 1.4887 1.4935 IR Inten -- 0.2316 8.1895 1.5714 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.01 0.04 0.00 -0.00 0.00 0.00 2 6 -0.01 -0.02 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 4 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.01 0.01 0.00 -0.02 -0.01 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 8 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 8 1 0.11 0.11 -0.13 -0.10 -0.09 0.11 0.01 -0.00 0.00 9 1 0.11 0.11 0.13 -0.10 -0.09 -0.11 -0.01 0.00 0.00 10 6 -0.02 -0.00 0.00 -0.03 0.01 0.00 0.00 -0.00 -0.04 11 6 -0.01 -0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.02 12 1 0.11 -0.18 -0.00 0.02 -0.03 0.00 -0.00 0.00 0.31 13 1 0.05 0.31 0.23 0.00 0.05 0.04 0.21 0.06 0.02 14 1 0.05 0.31 -0.23 0.00 0.05 -0.04 -0.21 -0.06 0.02 15 6 -0.01 0.02 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.01 16 1 0.14 -0.19 -0.12 0.11 -0.18 -0.28 -0.22 0.28 -0.01 17 1 0.12 0.09 -0.06 0.35 0.10 -0.05 0.11 -0.19 0.11 18 1 -0.13 -0.16 0.05 -0.07 -0.05 0.19 0.26 0.34 0.15 19 6 -0.01 0.02 -0.01 -0.02 0.01 -0.01 0.01 0.03 -0.01 20 1 0.14 -0.19 0.12 0.11 -0.18 0.28 0.22 -0.28 -0.01 21 1 -0.13 -0.16 -0.05 -0.07 -0.05 -0.19 -0.26 -0.34 0.15 22 1 0.12 0.09 0.06 0.35 0.10 0.05 -0.11 0.19 0.11 23 1 -0.12 0.27 -0.24 0.10 -0.30 0.26 0.06 0.02 -0.00 24 1 -0.12 0.27 0.24 0.10 -0.30 -0.26 -0.06 -0.02 -0.00 49 50 51 A' A' A' Frequencies -- 1562.4780 1640.2747 1799.4126 Red. masses -- 1.0549 1.2390 8.3992 Frc consts -- 1.5174 1.9641 16.0232 IR Inten -- 10.2861 110.6410 303.7958 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.03 -0.03 0.00 3 6 -0.00 0.00 0.00 0.03 -0.05 0.00 0.34 0.57 -0.00 4 7 0.00 -0.00 0.00 -0.12 0.01 -0.00 -0.08 -0.06 -0.00 5 1 0.01 0.00 -0.00 0.54 0.37 0.00 0.41 0.23 0.00 6 1 0.00 -0.00 -0.00 0.60 -0.44 -0.00 -0.00 -0.09 0.00 7 8 0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.19 -0.35 0.00 8 1 -0.02 0.01 0.00 -0.02 -0.00 0.01 0.06 -0.22 0.07 9 1 -0.02 0.01 -0.00 -0.02 -0.00 -0.01 0.06 -0.22 -0.07 10 6 -0.02 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 11 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.08 -0.13 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 13 1 0.03 0.18 0.13 -0.00 -0.00 -0.00 0.01 0.00 0.00 14 1 0.03 0.18 -0.13 -0.00 -0.00 0.00 0.01 0.00 -0.00 15 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.01 16 1 -0.19 0.25 -0.08 -0.00 0.00 -0.00 0.03 -0.04 -0.00 17 1 0.21 -0.20 0.12 -0.00 0.00 -0.00 0.04 -0.00 0.01 18 1 0.23 0.34 0.23 0.00 -0.00 -0.00 -0.04 -0.04 0.08 19 6 -0.01 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 20 1 -0.19 0.25 0.08 -0.00 0.00 0.00 0.03 -0.04 0.00 21 1 0.23 0.34 -0.23 0.00 -0.00 0.00 -0.04 -0.04 -0.08 22 1 0.21 -0.20 -0.12 -0.00 0.00 0.00 0.04 -0.00 -0.01 23 1 -0.02 0.06 -0.05 0.01 -0.00 0.01 -0.09 -0.00 -0.01 24 1 -0.02 0.06 0.05 0.01 -0.00 -0.01 -0.09 -0.00 0.01 52 53 54 A' A' A" Frequencies -- 3022.5024 3030.4480 3032.1054 Red. masses -- 1.0595 1.0370 1.0420 Frc consts -- 5.7026 5.6113 5.6444 IR Inten -- 15.3311 17.0059 57.2745 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.03 0.03 0.00 -0.00 -0.01 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 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 1 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 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 -0.18 -0.21 -0.38 0.03 0.03 0.06 0.00 0.00 0.00 9 1 -0.18 -0.21 0.38 0.03 0.03 -0.06 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 -0.01 0.01 -0.00 -0.03 0.03 0.00 0.00 -0.00 0.00 12 1 0.06 0.05 0.00 0.34 0.27 -0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.07 0.10 0.02 -0.30 0.42 -0.00 0.01 -0.02 14 1 0.00 -0.07 -0.10 0.02 -0.30 -0.42 0.00 -0.01 -0.02 15 6 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.02 0.00 -0.04 16 1 0.04 0.03 0.00 -0.17 -0.12 -0.00 -0.35 -0.25 -0.00 17 1 0.00 -0.04 -0.05 -0.00 0.16 0.22 -0.00 0.31 0.43 18 1 -0.02 0.01 -0.00 0.08 -0.06 -0.00 0.16 -0.11 -0.00 19 6 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.02 -0.00 -0.04 20 1 0.04 0.03 -0.00 -0.17 -0.12 0.00 0.35 0.25 -0.00 21 1 -0.02 0.01 0.00 0.08 -0.06 0.00 -0.16 0.11 -0.00 22 1 0.00 -0.04 0.05 -0.00 0.16 -0.22 0.00 -0.31 0.43 23 1 -0.07 0.28 0.41 0.00 -0.01 -0.02 0.00 -0.01 -0.02 24 1 -0.07 0.28 -0.41 0.00 -0.01 0.02 -0.00 0.01 -0.02 55 56 57 A' A' A" Frequencies -- 3037.2188 3045.3781 3048.9441 Red. masses -- 1.0502 1.0530 1.1025 Frc consts -- 5.7080 5.7538 6.0384 IR Inten -- 49.5904 33.6504 0.3281 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 0.01 -0.04 -0.00 0.00 -0.00 0.06 2 6 -0.03 -0.03 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.07 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 1 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 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.15 0.18 0.32 0.13 0.15 0.27 0.21 0.25 0.42 9 1 0.15 0.18 -0.32 0.13 0.15 -0.27 -0.21 -0.25 0.42 10 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 12 1 0.13 0.10 -0.00 -0.15 -0.12 0.00 -0.00 -0.00 -0.00 13 1 0.01 -0.13 0.18 -0.01 0.13 -0.18 0.00 -0.03 0.03 14 1 0.01 -0.13 -0.18 -0.01 0.13 0.18 -0.00 0.03 0.03 15 6 -0.01 -0.00 0.02 0.01 0.00 -0.02 -0.00 -0.00 -0.00 16 1 0.22 0.16 0.00 -0.18 -0.13 0.00 0.02 0.01 -0.00 17 1 0.00 -0.21 -0.29 -0.00 0.16 0.23 0.00 0.00 0.00 18 1 -0.11 0.08 -0.00 0.09 -0.06 0.00 -0.01 0.00 -0.00 19 6 -0.01 -0.00 -0.02 0.01 0.00 0.02 0.00 0.00 -0.00 20 1 0.22 0.16 -0.00 -0.18 -0.13 -0.00 -0.02 -0.01 -0.00 21 1 -0.11 0.08 0.00 0.09 -0.06 -0.00 0.01 -0.00 -0.00 22 1 0.00 -0.21 0.29 -0.00 0.16 -0.23 -0.00 -0.00 0.00 23 1 -0.04 0.13 0.19 -0.06 0.24 0.35 0.07 -0.27 -0.37 24 1 -0.04 0.13 -0.19 -0.06 0.24 -0.35 -0.07 0.27 -0.37 58 59 60 A" A" A' Frequencies -- 3075.7120 3085.8506 3088.7304 Red. masses -- 1.1021 1.1011 1.1000 Frc consts -- 6.1429 6.1775 6.1832 IR Inten -- 21.8864 9.2773 41.0302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 0.00 -0.00 -0.01 0.00 0.00 -0.00 2 6 0.00 0.00 -0.06 -0.00 0.00 -0.01 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 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -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 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.19 0.21 0.36 0.03 0.03 0.05 -0.00 -0.00 -0.00 9 1 -0.19 -0.21 0.36 -0.03 -0.03 0.05 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.01 -0.00 -0.00 0.02 0.01 0.02 0.00 12 1 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.17 -0.13 0.00 13 1 -0.00 0.06 -0.08 -0.01 0.11 -0.15 0.01 -0.05 0.08 14 1 0.00 -0.06 -0.08 0.01 -0.11 -0.15 0.01 -0.05 -0.08 15 6 0.01 0.01 0.01 -0.03 -0.05 -0.03 -0.03 -0.05 -0.03 16 1 -0.10 -0.07 0.00 0.43 0.30 -0.01 0.44 0.30 -0.01 17 1 0.00 -0.05 -0.07 -0.02 0.24 0.34 -0.02 0.24 0.34 18 1 0.01 -0.00 0.00 -0.03 0.00 -0.01 -0.03 0.01 -0.01 19 6 -0.01 -0.01 0.01 0.03 0.05 -0.03 -0.03 -0.05 0.03 20 1 0.10 0.07 0.00 -0.43 -0.30 -0.01 0.44 0.30 0.01 21 1 -0.01 0.00 0.00 0.03 -0.00 -0.01 -0.03 0.01 0.01 22 1 -0.00 0.05 -0.07 0.02 -0.24 0.34 -0.02 0.24 -0.34 23 1 -0.08 0.30 0.40 -0.01 0.05 0.07 0.00 0.00 -0.00 24 1 0.08 -0.30 0.40 0.01 -0.05 0.07 0.00 0.00 0.00 61 62 63 A" A' A" Frequencies -- 3096.9890 3106.5816 3171.0597 Red. masses -- 1.1017 1.1011 1.0954 Frc consts -- 6.2256 6.2607 6.4900 IR Inten -- 70.5096 61.7378 0.0361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 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 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 -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 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 0.02 0.03 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.02 -0.03 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.09 -0.05 -0.07 0.00 0.00 0.00 -0.00 12 1 0.00 0.00 -0.02 0.67 0.50 0.00 -0.00 -0.00 0.00 13 1 0.03 -0.40 0.54 -0.03 0.18 -0.28 0.00 -0.00 0.00 14 1 -0.03 0.40 0.54 -0.03 0.18 0.28 -0.00 0.00 0.00 15 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.05 0.03 0.01 16 1 0.09 0.06 -0.00 0.12 0.08 -0.01 0.10 0.08 0.00 17 1 -0.00 0.07 0.10 -0.00 0.06 0.09 -0.01 -0.07 -0.10 18 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.55 -0.40 0.02 19 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.05 -0.03 0.01 20 1 -0.09 -0.06 -0.00 0.12 0.08 0.01 -0.10 -0.08 0.00 21 1 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.55 0.40 0.02 22 1 0.00 -0.07 0.10 -0.00 0.06 -0.09 0.01 0.07 -0.10 23 1 -0.02 0.08 0.11 -0.00 0.01 0.02 0.00 -0.00 -0.00 24 1 0.02 -0.08 0.11 -0.00 0.01 -0.02 -0.00 0.00 -0.00 64 65 66 A' A' A' Frequencies -- 3173.0486 3597.0066 3724.7464 Red. masses -- 1.0950 1.0447 1.1055 Frc consts -- 6.4955 7.9640 9.0363 IR Inten -- 4.8207 38.9783 30.8943 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 7 0.00 0.00 0.00 0.05 -0.00 0.00 -0.00 -0.09 -0.00 5 1 0.00 -0.00 -0.00 -0.35 0.64 0.00 -0.34 0.60 0.00 6 1 0.00 0.00 -0.00 -0.36 -0.58 -0.00 0.39 0.61 0.00 7 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.05 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.11 0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.07 -0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 0.55 -0.40 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.05 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 0.11 0.08 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 21 1 0.55 -0.40 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 -0.00 -0.07 0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.00 -0.00 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 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 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 -- 602.647938 1964.289234 2140.887186 X 0.979714 0.200401 -0.000000 Y -0.200401 0.979714 -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) 0.14372 0.04409 0.04046 Rotational constants (GHZ): 2.99469 0.91878 0.84299 3 imaginary frequencies ignored. Zero-point vibrational energy 566707.7 (Joules/Mol) 135.44639 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 205.43 241.93 303.47 324.61 380.81 (Kelvin) 402.02 456.38 461.40 547.80 588.70 639.52 681.40 774.93 897.20 971.65 1023.86 1158.98 1182.93 1298.53 1359.43 1366.33 1404.40 1406.55 1523.22 1560.36 1563.69 1584.21 1770.71 1782.35 1827.57 1874.93 1882.64 1971.98 2006.54 2046.47 2048.58 2050.88 2098.92 2150.75 2171.62 2181.09 2196.31 2199.73 2215.09 2229.25 2248.06 2359.99 2588.95 4348.71 4360.14 4362.52 4369.88 4381.62 4386.75 4425.26 4439.85 4443.99 4455.88 4469.68 4562.45 4565.31 5175.29 5359.08 Zero-point correction= 0.215848 (Hartree/Particle) Thermal correction to Energy= 0.225063 Thermal correction to Enthalpy= 0.226008 Thermal correction to Gibbs Free Energy= 0.182548 Sum of electronic and zero-point Energies= -405.547834 Sum of electronic and thermal Energies= -405.538618 Sum of electronic and thermal Enthalpies= -405.537674 Sum of electronic and thermal Free Energies= -405.581133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 141.229 36.237 91.469 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.480 Rotational 0.889 2.981 29.318 Vibrational 139.452 30.276 21.672 Vibration 1 0.616 1.910 2.766 Vibration 2 0.625 1.882 2.456 Vibration 3 0.643 1.824 2.036 Vibration 4 0.650 1.802 1.914 Vibration 5 0.671 1.738 1.631 Vibration 6 0.680 1.712 1.537 Vibration 7 0.704 1.641 1.325 Vibration 8 0.706 1.634 1.307 Vibration 9 0.750 1.511 1.036 Vibration 10 0.774 1.450 0.930 Vibration 11 0.804 1.373 0.813 Vibration 12 0.830 1.309 0.728 Vibration 13 0.894 1.165 0.568 Q Log10(Q) Ln(Q) Total Bot 0.108131D-83 -83.966050 -193.338976 Total V=0 0.207417D+16 15.316845 35.268339 Vib (Bot) 0.329042D-97 -97.482748 -224.462323 Vib (Bot) 1 0.142306D+01 0.153225 0.352813 Vib (Bot) 2 0.119921D+01 0.078895 0.181663 Vib (Bot) 3 0.941315D+00 -0.026265 -0.060477 Vib (Bot) 4 0.874656D+00 -0.058163 -0.133924 Vib (Bot) 5 0.732143D+00 -0.135404 -0.311780 Vib (Bot) 6 0.688296D+00 -0.162225 -0.373536 Vib (Bot) 7 0.593620D+00 -0.226491 -0.521516 Vib (Bot) 8 0.585946D+00 -0.232142 -0.534528 Vib (Bot) 9 0.474637D+00 -0.323638 -0.745205 Vib (Bot) 10 0.432668D+00 -0.363846 -0.837785 Vib (Bot) 11 0.387526D+00 -0.411699 -0.947972 Vib (Bot) 12 0.355072D+00 -0.449684 -1.035436 Vib (Bot) 13 0.294546D+00 -0.530846 -1.222319 Vib (V=0) 0.631171D+02 1.800147 4.144992 Vib (V=0) 1 0.200835D+01 0.302839 0.697312 Vib (V=0) 2 0.179927D+01 0.255097 0.587382 Vib (V=0) 3 0.156587D+01 0.194755 0.448440 Vib (V=0) 4 0.150748D+01 0.178253 0.410442 Vib (V=0) 5 0.138659D+01 0.141947 0.326844 Vib (V=0) 6 0.135074D+01 0.130570 0.300649 Vib (V=0) 7 0.127613D+01 0.105896 0.243836 Vib (V=0) 8 0.127028D+01 0.103900 0.239238 Vib (V=0) 9 0.118941D+01 0.075330 0.173454 Vib (V=0) 10 0.116121D+01 0.064912 0.149464 Vib (V=0) 11 0.113260D+01 0.054075 0.124512 Vib (V=0) 12 0.111325D+01 0.046593 0.107284 Vib (V=0) 13 0.108031D+01 0.033548 0.077246 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.576661D+08 7.760921 17.870180 Rotational 0.569872D+06 5.755777 13.253166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020963 0.000000000 0.000026304 2 6 -0.000017822 0.000000000 0.000037577 3 6 0.000054882 0.000000000 0.000061719 4 7 0.000053423 -0.000000000 -0.000090564 5 1 -0.000004070 0.000000000 0.000052592 6 1 -0.000026977 -0.000000000 0.000015430 7 8 -0.000066503 -0.000000000 -0.000023826 8 1 -0.000016656 0.000000457 -0.000022838 9 1 -0.000016656 -0.000000457 -0.000022838 10 6 0.000022391 -0.000000000 -0.000070876 11 6 -0.000014209 0.000000000 0.000073279 12 1 0.000010880 -0.000000000 -0.000015065 13 1 0.000008175 -0.000000988 -0.000005773 14 1 0.000008175 0.000000988 -0.000005773 15 6 -0.000044699 -0.000012460 -0.000020168 16 1 0.000010370 0.000002991 0.000004973 17 1 0.000003692 0.000005336 0.000000934 18 1 0.000020973 0.000004065 0.000017131 19 6 -0.000044699 0.000012460 -0.000020168 20 1 0.000010370 -0.000002991 0.000004973 21 1 0.000020973 -0.000004065 0.000017131 22 1 0.000003692 -0.000005336 0.000000934 23 1 0.000001667 0.000002966 -0.000007544 24 1 0.000001667 -0.000002966 -0.000007544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090564 RMS 0.000026311 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060220 RMS 0.000015598 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 --- -0.00258 -0.00139 -0.00072 0.00229 0.00327 Eigenvalues --- 0.00373 0.01691 0.01971 0.02803 0.03840 Eigenvalues --- 0.04049 0.04053 0.04506 0.04612 0.04742 Eigenvalues --- 0.04803 0.04891 0.04896 0.04936 0.05018 Eigenvalues --- 0.05061 0.05166 0.08774 0.09379 0.10778 Eigenvalues --- 0.11437 0.11562 0.11686 0.12319 0.12360 Eigenvalues --- 0.12988 0.13325 0.14371 0.14512 0.14849 Eigenvalues --- 0.15726 0.16231 0.16437 0.18355 0.19067 Eigenvalues --- 0.21734 0.22452 0.25303 0.26809 0.27343 Eigenvalues --- 0.27535 0.30866 0.32363 0.32540 0.32810 Eigenvalues --- 0.33059 0.33203 0.33236 0.33363 0.33512 Eigenvalues --- 0.33613 0.33740 0.33767 0.34351 0.35213 Eigenvalues --- 0.35680 0.43131 0.47747 0.48247 0.69492 Eigenvalues --- 0.84638 Eigenvalue 1 is -2.58D-03 should be greater than 0.000000 Eigenvector: D1 D3 D2 D4 D7 1 0.31343 0.30961 0.30961 0.27934 0.27934 D6 D5 D9 D8 D12 1 0.27552 0.27552 0.27552 0.27552 -0.15325 Eigenvalue 2 is -1.39D-03 should be greater than 0.000000 Eigenvector: D24 D22 D20 D23 D21 1 -0.37544 -0.37544 -0.36205 -0.33771 -0.33771 D19 D25 D27 D12 D11 1 -0.32431 -0.17595 -0.14142 0.13914 0.13914 Eigenvalue 3 is -7.19D-04 should be greater than 0.000000 Eigenvector: D26 D28 D27 D25 D24 1 0.61279 0.53131 -0.40512 -0.32364 0.13380 D22 D20 D23 D21 D19 1 0.13380 0.13293 0.04477 0.04477 0.04389 Angle between quadratic step and forces= 42.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026438 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95975 0.00001 0.00000 0.00009 0.00009 2.95984 R2 2.94039 0.00002 0.00000 0.00014 0.00014 2.94053 R3 2.07402 0.00000 0.00000 0.00001 0.00001 2.07403 R4 2.07402 0.00000 0.00000 0.00001 0.00001 2.07403 R5 2.90138 0.00003 0.00000 0.00007 0.00007 2.90145 R6 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 R7 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 R8 2.59326 -0.00003 0.00000 -0.00012 -0.00012 2.59314 R9 2.31056 -0.00006 0.00000 -0.00008 -0.00008 2.31049 R10 1.90805 0.00004 0.00000 0.00007 0.00007 1.90813 R11 1.90537 0.00003 0.00000 0.00007 0.00007 1.90544 R12 2.92334 -0.00005 0.00000 -0.00020 -0.00020 2.92315 R13 2.91154 -0.00001 0.00000 -0.00005 -0.00005 2.91149 R14 2.91154 -0.00001 0.00000 -0.00005 -0.00005 2.91149 R15 2.07189 0.00002 0.00000 0.00006 0.00006 2.07195 R16 2.07409 -0.00000 0.00000 -0.00000 -0.00000 2.07409 R17 2.07409 -0.00000 0.00000 -0.00000 -0.00000 2.07409 R18 2.07403 0.00000 0.00000 0.00003 0.00003 2.07406 R19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 R20 2.06108 0.00002 0.00000 0.00007 0.00007 2.06114 R21 2.07403 0.00000 0.00000 0.00003 0.00003 2.07406 R22 2.06108 0.00002 0.00000 0.00007 0.00007 2.06114 R23 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A1 2.19838 0.00005 0.00000 0.00037 0.00037 2.19875 A2 1.85088 -0.00001 0.00000 -0.00003 -0.00003 1.85085 A3 1.85088 -0.00001 0.00000 -0.00003 -0.00003 1.85085 A4 1.85137 -0.00002 0.00000 -0.00016 -0.00016 1.85121 A5 1.85137 -0.00002 0.00000 -0.00016 -0.00016 1.85121 A6 1.83204 0.00001 0.00000 -0.00005 -0.00005 1.83199 A7 2.18963 -0.00004 0.00000 -0.00032 -0.00032 2.18931 A8 1.88231 -0.00001 0.00000 -0.00015 -0.00015 1.88216 A9 1.88231 -0.00001 0.00000 -0.00015 -0.00015 1.88216 A10 1.82866 0.00003 0.00000 0.00033 0.00033 1.82899 A11 1.82866 0.00003 0.00000 0.00033 0.00033 1.82899 A12 1.82086 -0.00000 0.00000 0.00002 0.00001 1.82087 A13 1.95402 0.00003 0.00000 0.00013 0.00013 1.95415 A14 2.23012 -0.00006 0.00000 -0.00035 -0.00035 2.22978 A15 2.09904 0.00003 0.00000 0.00022 0.00022 2.09926 A16 2.05680 0.00004 0.00000 0.00045 0.00045 2.05725 A17 2.15298 -0.00001 0.00000 -0.00016 -0.00016 2.15282 A18 2.07341 -0.00003 0.00000 -0.00029 -0.00029 2.07312 A19 1.84261 -0.00000 0.00000 -0.00011 -0.00011 1.84251 A20 1.95506 -0.00000 0.00000 -0.00001 -0.00001 1.95506 A21 1.95506 -0.00000 0.00000 -0.00001 -0.00001 1.95506 A22 1.88426 0.00000 0.00000 0.00002 0.00002 1.88428 A23 1.88426 0.00000 0.00000 0.00002 0.00002 1.88428 A24 1.93731 0.00000 0.00000 0.00008 0.00008 1.93739 A25 1.92706 0.00001 0.00000 0.00003 0.00003 1.92709 A26 1.94720 0.00000 0.00000 0.00007 0.00007 1.94726 A27 1.94720 0.00000 0.00000 0.00007 0.00007 1.94726 A28 1.87873 -0.00001 0.00000 -0.00011 -0.00011 1.87862 A29 1.87873 -0.00001 0.00000 -0.00011 -0.00011 1.87862 A30 1.88203 -0.00000 0.00000 0.00003 0.00003 1.88206 A31 1.92411 0.00001 0.00000 0.00004 0.00004 1.92415 A32 1.93309 0.00001 0.00000 0.00007 0.00007 1.93315 A33 1.94344 0.00001 0.00000 0.00006 0.00006 1.94350 A34 1.87342 -0.00000 0.00000 -0.00002 -0.00002 1.87340 A35 1.88748 -0.00001 0.00000 -0.00013 -0.00013 1.88735 A36 1.90032 -0.00001 0.00000 -0.00002 -0.00002 1.90030 A37 1.92411 0.00001 0.00000 0.00004 0.00004 1.92415 A38 1.94344 0.00001 0.00000 0.00006 0.00006 1.94350 A39 1.93309 0.00001 0.00000 0.00007 0.00007 1.93315 A40 1.88748 -0.00001 0.00000 -0.00013 -0.00013 1.88735 A41 1.87342 -0.00000 0.00000 -0.00002 -0.00002 1.87340 A42 1.90032 -0.00001 0.00000 -0.00002 -0.00002 1.90030 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 2.16302 0.00001 0.00000 0.00006 0.00006 2.16309 D3 -2.16302 -0.00001 0.00000 -0.00006 -0.00006 -2.16309 D4 -2.17078 -0.00000 0.00000 -0.00004 -0.00004 -2.17082 D5 -0.00775 0.00000 0.00000 0.00002 0.00002 -0.00773 D6 1.94938 -0.00001 0.00000 -0.00010 -0.00010 1.94928 D7 2.17078 0.00000 0.00000 0.00004 0.00004 2.17082 D8 -1.94938 0.00001 0.00000 0.00010 0.00010 -1.94928 D9 0.00775 -0.00000 0.00000 -0.00002 -0.00002 0.00773 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.09506 -0.00000 0.00000 -0.00005 -0.00005 -1.09510 D12 1.09506 0.00000 0.00000 0.00005 0.00005 1.09510 D13 -0.97102 0.00000 0.00000 0.00009 0.00009 -0.97093 D14 1.07552 0.00000 0.00000 0.00005 0.00005 1.07556 D15 -3.01756 0.00001 0.00000 0.00014 0.00014 -3.01742 D16 0.97102 -0.00000 0.00000 -0.00009 -0.00009 0.97093 D17 3.01756 -0.00001 0.00000 -0.00014 -0.00014 3.01742 D18 -1.07552 -0.00000 0.00000 -0.00005 -0.00005 -1.07556 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.95579 0.00001 0.00000 0.00013 0.00013 0.95592 D22 -2.18580 0.00001 0.00000 0.00013 0.00013 -2.18567 D23 -0.95579 -0.00001 0.00000 -0.00013 -0.00013 -0.95592 D24 2.18580 -0.00001 0.00000 -0.00013 -0.00013 2.18567 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -1.05316 -0.00000 0.00000 -0.00007 -0.00007 -1.05323 D31 1.05316 0.00000 0.00000 0.00007 0.00007 1.05323 D32 1.04783 0.00000 0.00000 0.00005 0.00005 1.04789 D33 3.13627 -0.00000 0.00000 -0.00001 -0.00001 3.13625 D34 -1.04060 0.00001 0.00000 0.00012 0.00012 -1.04048 D35 -1.04783 -0.00000 0.00000 -0.00005 -0.00005 -1.04789 D36 1.04060 -0.00001 0.00000 -0.00012 -0.00012 1.04048 D37 -3.13627 0.00000 0.00000 0.00001 0.00001 -3.13625 D38 -3.03238 0.00000 0.00000 0.00019 0.00019 -3.03219 D39 -0.96152 0.00000 0.00000 0.00023 0.00023 -0.96129 D40 1.15579 0.00001 0.00000 0.00029 0.00029 1.15608 D41 -1.01097 -0.00000 0.00000 0.00007 0.00007 -1.01090 D42 1.05988 -0.00000 0.00000 0.00011 0.00011 1.05999 D43 -3.10599 0.00000 0.00000 0.00017 0.00017 -3.10582 D44 1.05098 -0.00000 0.00000 0.00014 0.00014 1.05113 D45 3.12184 -0.00000 0.00000 0.00018 0.00018 3.12202 D46 -1.04403 0.00000 0.00000 0.00024 0.00024 -1.04379 D47 3.03238 -0.00000 0.00000 -0.00019 -0.00019 3.03219 D48 -1.15579 -0.00001 0.00000 -0.00029 -0.00029 -1.15608 D49 0.96152 -0.00000 0.00000 -0.00023 -0.00023 0.96129 D50 1.01097 0.00000 0.00000 -0.00007 -0.00007 1.01090 D51 3.10599 -0.00000 0.00000 -0.00017 -0.00017 3.10582 D52 -1.05988 0.00000 0.00000 -0.00011 -0.00011 -1.05999 D53 -1.05098 0.00000 0.00000 -0.00014 -0.00014 -1.05113 D54 1.04403 -0.00000 0.00000 -0.00024 -0.00024 1.04379 D55 -3.12184 0.00000 0.00000 -0.00018 -0.00018 -3.12202 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000949 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-9.288825D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5662 -DE/DX = 0.0 ! ! R2 R(1,10) 1.556 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3723 -DE/DX = 0.0 ! ! R9 R(3,7) 1.2227 -DE/DX = -0.0001 ! ! R10 R(4,5) 1.0097 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0083 -DE/DX = 0.0 ! ! R12 R(10,11) 1.547 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5407 -DE/DX = 0.0 ! ! R14 R(10,19) 1.5407 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0964 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0976 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0976 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0975 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0985 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0907 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0975 -DE/DX = 0.0 ! ! R22 R(19,21) 1.0907 -DE/DX = 0.0 ! ! R23 R(19,22) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,10) 125.9579 -DE/DX = 0.0 ! ! A2 A(2,1,23) 106.0476 -DE/DX = 0.0 ! ! A3 A(2,1,24) 106.0476 -DE/DX = 0.0 ! ! A4 A(10,1,23) 106.0757 -DE/DX = 0.0 ! ! A5 A(10,1,24) 106.0757 -DE/DX = 0.0 ! ! A6 A(23,1,24) 104.9681 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.4566 -DE/DX = 0.0 ! ! A8 A(1,2,8) 107.8484 -DE/DX = 0.0 ! ! A9 A(1,2,9) 107.8484 -DE/DX = 0.0 ! ! A10 A(3,2,8) 104.7743 -DE/DX = 0.0 ! ! A11 A(3,2,9) 104.7743 -DE/DX = 0.0 ! ! A12 A(8,2,9) 104.3273 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9569 -DE/DX = 0.0 ! ! A14 A(2,3,7) 127.7767 -DE/DX = -0.0001 ! ! A15 A(4,3,7) 120.2664 -DE/DX = 0.0 ! ! A16 A(3,4,5) 117.846 -DE/DX = 0.0 ! ! A17 A(3,4,6) 123.3565 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.7975 -DE/DX = 0.0 ! ! A19 A(1,10,11) 105.5739 -DE/DX = 0.0 ! ! A20 A(1,10,15) 112.0168 -DE/DX = 0.0 ! ! A21 A(1,10,19) 112.0168 -DE/DX = 0.0 ! ! A22 A(11,10,15) 107.9604 -DE/DX = 0.0 ! ! A23 A(11,10,19) 107.9604 -DE/DX = 0.0 ! ! A24 A(15,10,19) 111.0 -DE/DX = 0.0 ! ! A25 A(10,11,12) 110.4125 -DE/DX = 0.0 ! ! A26 A(10,11,13) 111.5661 -DE/DX = 0.0 ! ! A27 A(10,11,14) 111.5661 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.6433 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.6433 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.8322 -DE/DX = 0.0 ! ! A31 A(10,15,16) 110.2432 -DE/DX = 0.0 ! ! A32 A(10,15,17) 110.7578 -DE/DX = 0.0 ! ! A33 A(10,15,18) 111.3509 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.3392 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.1447 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8801 -DE/DX = 0.0 ! ! A37 A(10,19,20) 110.2432 -DE/DX = 0.0 ! ! A38 A(10,19,21) 111.3509 -DE/DX = 0.0 ! ! A39 A(10,19,22) 110.7578 -DE/DX = 0.0 ! ! A40 A(20,19,21) 108.1447 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.3392 -DE/DX = 0.0 ! ! A42 A(21,19,22) 108.8801 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,8) 123.9322 -DE/DX = 0.0 ! ! D3 D(10,1,2,9) -123.9322 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) -124.3765 -DE/DX = 0.0 ! ! D5 D(23,1,2,8) -0.4443 -DE/DX = 0.0 ! ! D6 D(23,1,2,9) 111.6914 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) 124.3765 -DE/DX = 0.0 ! ! D8 D(24,1,2,8) -111.6914 -DE/DX = 0.0 ! ! D9 D(24,1,2,9) 0.4443 -DE/DX = 0.0 ! ! D10 D(2,1,10,11) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,10,15) -62.7421 -DE/DX = 0.0 ! ! D12 D(2,1,10,19) 62.7421 -DE/DX = 0.0 ! ! D13 D(23,1,10,11) -55.6354 -DE/DX = 0.0 ! ! D14 D(23,1,10,15) 61.6225 -DE/DX = 0.0 ! ! D15 D(23,1,10,19) -172.8933 -DE/DX = 0.0 ! ! D16 D(24,1,10,11) 55.6354 -DE/DX = 0.0 ! ! D17 D(24,1,10,15) 172.8933 -DE/DX = 0.0 ! ! D18 D(24,1,10,19) -61.6225 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 0.0 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 54.7628 -DE/DX = 0.0 ! ! D22 D(8,2,3,7) -125.2372 -DE/DX = 0.0 ! ! D23 D(9,2,3,4) -54.7628 -DE/DX = 0.0 ! ! D24 D(9,2,3,7) 125.2372 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 0.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,6) 180.0 -DE/DX = 0.0 ! ! D29 D(1,10,11,12) 180.0 -DE/DX = 0.0 ! ! D30 D(1,10,11,13) -60.3415 -DE/DX = 0.0 ! ! D31 D(1,10,11,14) 60.3415 -DE/DX = 0.0 ! ! D32 D(15,10,11,12) 60.0364 -DE/DX = 0.0 ! ! D33 D(15,10,11,13) 179.695 -DE/DX = 0.0 ! ! D34 D(15,10,11,14) -59.6221 -DE/DX = 0.0 ! ! D35 D(19,10,11,12) -60.0364 -DE/DX = 0.0 ! ! D36 D(19,10,11,13) 59.6221 -DE/DX = 0.0 ! ! D37 D(19,10,11,14) -179.695 -DE/DX = 0.0 ! ! D38 D(1,10,15,16) -173.7425 -DE/DX = 0.0 ! ! D39 D(1,10,15,17) -55.0913 -DE/DX = 0.0 ! ! D40 D(1,10,15,18) 66.2218 -DE/DX = 0.0 ! ! D41 D(11,10,15,16) -57.9246 -DE/DX = 0.0 ! ! D42 D(11,10,15,17) 60.7267 -DE/DX = 0.0 ! ! D43 D(11,10,15,18) -177.9602 -DE/DX = 0.0 ! ! D44 D(19,10,15,16) 60.2169 -DE/DX = 0.0 ! ! D45 D(19,10,15,17) 178.8681 -DE/DX = 0.0 ! ! D46 D(19,10,15,18) -59.8188 -DE/DX = 0.0 ! ! D47 D(1,10,19,20) 173.7425 -DE/DX = 0.0 ! ! D48 D(1,10,19,21) -66.2218 -DE/DX = 0.0 ! ! D49 D(1,10,19,22) 55.0913 -DE/DX = 0.0 ! ! D50 D(11,10,19,20) 57.9246 -DE/DX = 0.0 ! ! D51 D(11,10,19,21) 177.9602 -DE/DX = 0.0 ! ! D52 D(11,10,19,22) -60.7267 -DE/DX = 0.0 ! ! D53 D(15,10,19,20) -60.2169 -DE/DX = 0.0 ! ! D54 D(15,10,19,21) 59.8188 -DE/DX = 0.0 ! ! D55 D(15,10,19,22) -178.8681 -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 0.153255D+01 0.389536D+01 0.129935D+02 x -0.123581D+01 -0.314111D+01 -0.104776D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.906364D+00 0.230375D+01 0.768447D+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 0.827589D+02 0.122636D+02 0.136451D+02 aniso 0.268892D+02 0.398457D+01 0.443343D+01 xx 0.814366D+02 0.120677D+02 0.134271D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.690437D+02 0.102312D+02 0.113838D+02 zx -0.574628D+01 -0.851510D+00 -0.947433D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.977963D+02 0.144919D+02 0.161244D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.58140815 -0.00000006 -0.29416205 6 2.87731577 -0.00000002 1.57370480 6 5.67434979 0.00000003 0.80259906 7 7.24834811 0.00000006 2.86355575 1 9.13010090 0.00000009 2.54785474 1 6.61942092 0.00000005 4.66213836 8 6.55348785 0.00000005 -1.33417643 1 2.67479654 1.63924827 2.83069186 1 2.67479660 -1.63924831 2.83069186 6 0.74414517 -0.00000006 -3.23004114 6 -2.02411353 -0.00000010 -4.16955231 1 -2.08434885 -0.00000011 -6.24056765 1 -3.05280138 -1.67618701 -3.51073035 1 -3.05280144 1.67618676 -3.51073035 6 2.03888837 2.39947624 -4.25142381 1 1.93740256 2.44341682 -6.32250698 1 1.08658301 4.10506920 -3.54902045 1 4.02476100 2.47127562 -3.70444201 6 2.03888845 -2.39947630 -4.25142381 1 1.93740265 -2.44341689 -6.32250698 1 4.02476108 -2.47127561 -3.70444201 1 1.08658316 -4.10506930 -3.54902045 1 -0.57356935 1.64507747 0.21701001 1 -0.57356929 -1.64507763 0.21701001 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.153255D+01 0.389536D+01 0.129935D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.153255D+01 0.389536D+01 0.129935D+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 0.827589D+02 0.122636D+02 0.136451D+02 aniso 0.268892D+02 0.398457D+01 0.443343D+01 xx 0.865935D+02 0.128318D+02 0.142773D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.690437D+02 0.102312D+02 0.113838D+02 zx 0.952849D+01 0.141198D+01 0.157104D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.926394D+02 0.137277D+02 0.152742D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C7H15N1O1\BESSELMAN\03-Sep- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C7H15ON 4,4-dimethylamide 2\\0,1\C,0.3074804693,-0.0000000307, 0.156033845\C,0.2289634344,-0.00000001,1.7202966276\C,1.4333645876,0.0 000000162,2.6725040046\N,1.0465247439,0.0000000301,3.9891476272\H,1.77 01520528,0.0000000477,4.6933154609\H,0.0822159056,0.0000000237,4.28366 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archive entry for this job was punched. IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 18 minutes 43.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 34.3 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 18:38:42 2020.