Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127002/Gau-76832.inp" -scrdir="/scratch/webmo-1704971/127002/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 76833. 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-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ C7H15O2N cis 1,2,5-trimethylpyrrolidine-2,5-diol ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 2 B5 3 A4 4 D3 0 H 6 B6 2 A5 3 D4 0 H 6 B7 2 A6 3 D5 0 H 5 B8 4 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 C 4 B10 5 A9 6 D8 0 H 11 B11 4 A10 5 D9 0 H 11 B12 4 A11 5 D10 0 H 11 B13 4 A12 5 D11 0 O 4 B14 5 A13 6 D12 0 H 15 B15 4 A14 5 D13 0 C 3 B16 4 A15 5 D14 0 H 17 B17 3 A16 4 D15 0 H 17 B18 3 A17 4 D16 0 H 17 B19 3 A18 4 D17 0 O 2 B20 3 A19 4 D18 0 H 21 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.51912 B2 1.46089 B3 1.44423 B4 1.53654 B5 1.55176 B6 1.08906 B7 1.09054 B8 1.09033 B9 1.08894 B10 1.52072 B11 1.09516 B12 1.09102 B13 1.09005 B14 1.46852 B15 0.96511 B16 1.4 B17 1.09 B18 1.09 B19 1.09 B20 1.4373 B21 0.96892 B22 1.09209 B23 1.09005 B24 1.09117 A1 111.80889 A2 108.93358 A3 102.05993 A4 101.75638 A5 109.27641 A6 110.37977 A7 109.22095 A8 110.17777 A9 115.5663 A10 110.81446 A11 110.31359 A12 110.43235 A13 105.11363 A14 108.47238 A15 114.69572 A16 109.47122 A17 109.47122 A18 109.47122 A19 112.16044 A20 106.6015 A21 110.14404 A22 110.48071 A23 109.96078 D1 -161.26751 D2 42.04717 D3 -38.56162 D4 140.63712 D5 -101.22849 D6 91.79169 D7 -149.66292 D8 -149.2337 D9 179.34146 D10 -60.94474 D11 59.93737 D12 90.71386 D13 173.24522 D14 169.69334 D15 26.60291 D16 146.60291 D17 -93.39709 D18 80.54254 D19 -51.40506 D20 -62.72797 D21 57.69931 D22 178.47301 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5191 estimate D2E/DX2 ! ! R2 R(1,23) 1.0921 estimate D2E/DX2 ! ! R3 R(1,24) 1.09 estimate D2E/DX2 ! ! R4 R(1,25) 1.0912 estimate D2E/DX2 ! ! R5 R(2,3) 1.4609 estimate D2E/DX2 ! ! R6 R(2,6) 1.5518 estimate D2E/DX2 ! ! R7 R(2,21) 1.4373 estimate D2E/DX2 ! ! R8 R(3,4) 1.4442 estimate D2E/DX2 ! ! R9 R(3,17) 1.4 estimate D2E/DX2 ! ! R10 R(4,5) 1.5365 estimate D2E/DX2 ! ! R11 R(4,11) 1.5207 estimate D2E/DX2 ! ! R12 R(4,15) 1.4685 estimate D2E/DX2 ! ! R13 R(5,6) 1.5463 estimate D2E/DX2 ! ! R14 R(5,9) 1.0903 estimate D2E/DX2 ! ! R15 R(5,10) 1.0889 estimate D2E/DX2 ! ! R16 R(6,7) 1.0891 estimate D2E/DX2 ! ! R17 R(6,8) 1.0905 estimate D2E/DX2 ! ! R18 R(11,12) 1.0952 estimate D2E/DX2 ! ! R19 R(11,13) 1.091 estimate D2E/DX2 ! ! R20 R(11,14) 1.0901 estimate D2E/DX2 ! ! R21 R(15,16) 0.9651 estimate D2E/DX2 ! ! R22 R(17,18) 1.09 estimate D2E/DX2 ! ! R23 R(17,19) 1.09 estimate D2E/DX2 ! ! R24 R(17,20) 1.09 estimate D2E/DX2 ! ! R25 R(21,22) 0.9689 estimate D2E/DX2 ! ! A1 A(2,1,23) 110.144 estimate D2E/DX2 ! ! A2 A(2,1,24) 110.4807 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.9608 estimate D2E/DX2 ! ! A4 A(23,1,24) 108.9604 estimate D2E/DX2 ! ! A5 A(23,1,25) 107.9109 estimate D2E/DX2 ! ! A6 A(24,1,25) 109.3336 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.8089 estimate D2E/DX2 ! ! A8 A(1,2,6) 114.5468 estimate D2E/DX2 ! ! A9 A(1,2,21) 105.4295 estimate D2E/DX2 ! ! A10 A(3,2,6) 101.7564 estimate D2E/DX2 ! ! A11 A(3,2,21) 112.1604 estimate D2E/DX2 ! ! A12 A(6,2,21) 111.3562 estimate D2E/DX2 ! ! A13 A(2,3,4) 108.9336 estimate D2E/DX2 ! ! A14 A(2,3,17) 112.913 estimate D2E/DX2 ! ! A15 A(4,3,17) 114.6957 estimate D2E/DX2 ! ! A16 A(3,4,5) 102.0599 estimate D2E/DX2 ! ! A17 A(3,4,11) 112.2799 estimate D2E/DX2 ! ! A18 A(3,4,15) 112.7035 estimate D2E/DX2 ! ! A19 A(5,4,11) 115.5663 estimate D2E/DX2 ! ! A20 A(5,4,15) 105.1136 estimate D2E/DX2 ! ! A21 A(11,4,15) 108.8814 estimate D2E/DX2 ! ! A22 A(4,5,6) 104.8715 estimate D2E/DX2 ! ! A23 A(4,5,9) 109.2209 estimate D2E/DX2 ! ! A24 A(4,5,10) 110.1778 estimate D2E/DX2 ! ! A25 A(6,5,9) 110.8775 estimate D2E/DX2 ! ! A26 A(6,5,10) 113.5667 estimate D2E/DX2 ! ! A27 A(9,5,10) 108.0573 estimate D2E/DX2 ! ! A28 A(2,6,5) 105.7037 estimate D2E/DX2 ! ! A29 A(2,6,7) 109.2764 estimate D2E/DX2 ! ! A30 A(2,6,8) 110.3798 estimate D2E/DX2 ! ! A31 A(5,6,7) 112.9576 estimate D2E/DX2 ! ! A32 A(5,6,8) 110.9336 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.5946 estimate D2E/DX2 ! ! A34 A(4,11,12) 110.8145 estimate D2E/DX2 ! ! A35 A(4,11,13) 110.3136 estimate D2E/DX2 ! ! A36 A(4,11,14) 110.4324 estimate D2E/DX2 ! ! A37 A(12,11,13) 108.1281 estimate D2E/DX2 ! ! A38 A(12,11,14) 107.8183 estimate D2E/DX2 ! ! A39 A(13,11,14) 109.2611 estimate D2E/DX2 ! ! A40 A(4,15,16) 108.4724 estimate D2E/DX2 ! ! A41 A(3,17,18) 109.4712 estimate D2E/DX2 ! ! A42 A(3,17,19) 109.4712 estimate D2E/DX2 ! ! A43 A(3,17,20) 109.4712 estimate D2E/DX2 ! ! A44 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A45 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A46 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! A47 A(2,21,22) 106.6015 estimate D2E/DX2 ! ! D1 D(23,1,2,3) -62.728 estimate D2E/DX2 ! ! D2 D(23,1,2,6) -177.8164 estimate D2E/DX2 ! ! D3 D(23,1,2,21) 59.4068 estimate D2E/DX2 ! ! D4 D(24,1,2,3) 57.6993 estimate D2E/DX2 ! ! D5 D(24,1,2,6) -57.3891 estimate D2E/DX2 ! ! D6 D(24,1,2,21) 179.8341 estimate D2E/DX2 ! ! D7 D(25,1,2,3) 178.473 estimate D2E/DX2 ! ! D8 D(25,1,2,6) 63.3846 estimate D2E/DX2 ! ! D9 D(25,1,2,21) -59.3922 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -161.2675 estimate D2E/DX2 ! ! D11 D(1,2,3,17) 70.085 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -38.5616 estimate D2E/DX2 ! ! D13 D(6,2,3,17) -167.2091 estimate D2E/DX2 ! ! D14 D(21,2,3,4) 80.5425 estimate D2E/DX2 ! ! D15 D(21,2,3,17) -48.105 estimate D2E/DX2 ! ! D16 D(1,2,6,5) 139.6081 estimate D2E/DX2 ! ! D17 D(1,2,6,7) -98.5507 estimate D2E/DX2 ! ! D18 D(1,2,6,8) 19.5836 estimate D2E/DX2 ! ! D19 D(3,2,6,5) 18.796 estimate D2E/DX2 ! ! D20 D(3,2,6,7) 140.6371 estimate D2E/DX2 ! ! D21 D(3,2,6,8) -101.2285 estimate D2E/DX2 ! ! D22 D(21,2,6,5) -100.8782 estimate D2E/DX2 ! ! D23 D(21,2,6,7) 20.963 estimate D2E/DX2 ! ! D24 D(21,2,6,8) 139.0974 estimate D2E/DX2 ! ! D25 D(1,2,21,22) -173.3129 estimate D2E/DX2 ! ! D26 D(3,2,21,22) -51.4051 estimate D2E/DX2 ! ! D27 D(6,2,21,22) 61.8907 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 42.0472 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 166.4103 estimate D2E/DX2 ! ! D30 D(2,3,4,15) -70.1874 estimate D2E/DX2 ! ! D31 D(17,3,4,5) 169.6933 estimate D2E/DX2 ! ! D32 D(17,3,4,11) -65.9435 estimate D2E/DX2 ! ! D33 D(17,3,4,15) 57.4587 estimate D2E/DX2 ! ! D34 D(2,3,17,18) 152.2015 estimate D2E/DX2 ! ! D35 D(2,3,17,19) -87.7985 estimate D2E/DX2 ! ! D36 D(2,3,17,20) 32.2015 estimate D2E/DX2 ! ! D37 D(4,3,17,18) 26.6029 estimate D2E/DX2 ! ! D38 D(4,3,17,19) 146.6029 estimate D2E/DX2 ! ! D39 D(4,3,17,20) -93.3971 estimate D2E/DX2 ! ! D40 D(3,4,5,6) -27.0945 estimate D2E/DX2 ! ! D41 D(3,4,5,9) 91.7917 estimate D2E/DX2 ! ! D42 D(3,4,5,10) -149.6629 estimate D2E/DX2 ! ! D43 D(11,4,5,6) -149.2337 estimate D2E/DX2 ! ! D44 D(11,4,5,9) -30.3475 estimate D2E/DX2 ! ! D45 D(11,4,5,10) 88.1978 estimate D2E/DX2 ! ! D46 D(15,4,5,6) 90.7139 estimate D2E/DX2 ! ! D47 D(15,4,5,9) -150.4 estimate D2E/DX2 ! ! D48 D(15,4,5,10) -31.8546 estimate D2E/DX2 ! ! D49 D(3,4,11,12) 62.8344 estimate D2E/DX2 ! ! D50 D(3,4,11,13) -177.4518 estimate D2E/DX2 ! ! D51 D(3,4,11,14) -56.5697 estimate D2E/DX2 ! ! D52 D(5,4,11,12) 179.3415 estimate D2E/DX2 ! ! D53 D(5,4,11,13) -60.9447 estimate D2E/DX2 ! ! D54 D(5,4,11,14) 59.9374 estimate D2E/DX2 ! ! D55 D(15,4,11,12) -62.6833 estimate D2E/DX2 ! ! D56 D(15,4,11,13) 57.0305 estimate D2E/DX2 ! ! D57 D(15,4,11,14) 177.9127 estimate D2E/DX2 ! ! D58 D(3,4,15,16) -76.4146 estimate D2E/DX2 ! ! D59 D(5,4,15,16) 173.2452 estimate D2E/DX2 ! ! D60 D(11,4,15,16) 48.8562 estimate D2E/DX2 ! ! D61 D(4,5,6,2) 4.9205 estimate D2E/DX2 ! ! D62 D(4,5,6,7) -114.5201 estimate D2E/DX2 ! ! D63 D(4,5,6,8) 124.581 estimate D2E/DX2 ! ! D64 D(9,5,6,2) -112.844 estimate D2E/DX2 ! ! D65 D(9,5,6,7) 127.7153 estimate D2E/DX2 ! ! D66 D(9,5,6,8) 6.8165 estimate D2E/DX2 ! ! D67 D(10,5,6,2) 125.2648 estimate D2E/DX2 ! ! D68 D(10,5,6,7) 5.8241 estimate D2E/DX2 ! ! D69 D(10,5,6,8) -115.0747 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= 150 maximum allowed number of steps= 150. 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 1.519120 3 7 0 1.356330 0.000000 2.061858 4 6 0 1.310768 -0.438719 3.437082 5 6 0 0.313402 -1.605579 3.368935 6 6 0 -0.598504 -1.278343 2.163775 7 1 0 -1.630911 -1.085970 2.452169 8 1 0 -0.604317 -2.098865 1.445447 9 1 0 0.858932 -2.534809 3.202388 10 1 0 -0.225382 -1.694688 4.311038 11 6 0 2.689362 -0.784460 3.977941 12 1 0 3.338420 0.097626 3.981606 13 1 0 2.612882 -1.153899 5.001653 14 1 0 3.162632 -1.544245 3.355886 15 8 0 0.685153 0.548279 4.326455 16 1 0 1.318633 1.257908 4.489462 17 6 0 2.025572 1.212420 1.856545 18 1 0 2.764468 1.357559 2.644622 19 1 0 2.526133 1.191732 0.888500 20 1 0 1.307165 2.031925 1.876660 21 8 0 -0.736963 1.173239 1.901519 22 1 0 -0.656838 1.248956 2.864146 23 1 0 0.469801 0.911314 -0.376094 24 1 0 0.545662 -0.863130 -0.381399 25 1 0 -1.025259 -0.027331 -0.372501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519120 0.000000 3 N 2.467973 1.460889 0.000000 4 C 3.704608 2.364141 1.444227 0.000000 5 C 3.745107 2.469396 2.318196 1.536537 0.000000 6 C 2.583465 1.551756 2.337932 2.443686 1.546307 7 H 3.138843 2.170203 3.202387 3.168984 2.211516 8 H 2.619112 2.185374 2.937573 3.223390 2.187543 9 H 4.173524 3.161710 2.823733 2.157042 1.090326 10 H 4.637651 3.273769 3.229952 2.168182 1.088938 11 C 4.865394 3.727445 2.462463 1.520719 2.586563 12 H 5.196900 4.149508 2.761095 2.166921 3.525196 13 H 5.759789 4.504073 3.398942 2.157514 2.856115 14 H 4.863013 3.969967 2.705905 2.158281 2.849920 15 O 4.414550 2.941287 2.424765 1.468517 2.386241 16 H 4.845244 3.484832 2.734413 1.996524 3.235062 17 C 3.003275 2.384692 1.400000 2.394849 3.627667 18 H 4.059468 3.279025 2.040939 2.442919 3.913124 19 H 2.931042 2.863435 2.040939 3.260484 4.344386 20 H 3.059290 2.442383 2.040939 2.922158 4.055352 21 O 2.352738 1.437300 2.405010 3.024825 3.313367 22 H 3.192908 1.949467 2.501280 2.654802 3.056885 23 H 1.092086 2.154772 2.749552 4.131601 4.514914 24 H 1.090049 2.157479 2.715084 3.917437 3.830167 25 H 1.091173 2.151775 3.405704 4.487670 4.275655 6 7 8 9 10 6 C 0.000000 7 H 1.089055 0.000000 8 H 1.090543 1.758789 0.000000 9 H 2.186674 2.976790 2.327656 0.000000 10 H 2.218851 2.408618 2.918657 1.763702 0.000000 11 C 3.787503 4.591693 4.357695 2.648712 3.071676 12 H 4.549415 5.332385 5.177050 3.699291 4.002699 13 H 4.287429 4.951188 4.887733 2.867161 2.970715 14 H 3.954488 4.899466 4.259962 2.512332 3.523291 15 O 3.108296 3.398215 4.119503 3.286207 2.420787 16 H 3.939137 4.283005 4.922569 4.031450 3.336711 17 C 3.630987 4.359728 4.248520 4.148984 4.420702 18 H 4.299858 5.032616 4.973289 4.369519 4.586104 19 H 4.182219 4.991393 4.575799 4.692627 5.255094 20 H 3.830389 4.322588 4.571994 4.776350 4.707710 21 O 2.469453 2.491261 3.306396 4.241315 3.780542 22 H 2.623197 2.563283 3.636395 4.090091 3.308276 23 H 3.519490 4.049840 3.678711 4.983243 5.407747 24 H 2.821247 3.579977 2.487340 3.966885 4.827521 25 H 2.860043 3.076734 2.788079 4.755781 5.035417 11 12 13 14 15 11 C 0.000000 12 H 1.095156 0.000000 13 H 1.091018 1.770089 0.000000 14 H 1.090050 1.765833 1.778523 0.000000 15 O 2.431976 2.713270 2.658842 3.385049 0.000000 16 H 2.512334 2.384054 2.784643 3.540817 0.965112 17 C 2.988055 2.735365 3.979461 3.337683 2.887605 18 H 2.524208 1.924676 3.447607 3.014116 2.794109 19 H 3.671053 3.379968 4.735773 3.738809 3.952565 20 H 3.775960 3.506894 4.649726 4.291835 2.930801 21 O 4.459127 4.700261 5.123267 4.970587 2.879810 22 H 4.070918 4.305388 4.586253 4.757323 2.104812 23 H 5.172980 5.280210 6.146387 5.216204 4.721455 24 H 4.858548 5.268620 5.773664 4.612997 4.916851 25 H 5.770442 6.165676 6.586863 5.808642 5.033590 16 17 18 19 20 16 H 0.000000 17 C 2.726552 0.000000 18 H 2.346019 1.090000 0.000000 19 H 3.798600 1.090000 1.779963 0.000000 20 H 2.725062 1.090000 1.779963 1.779963 0.000000 21 O 3.306069 2.763178 3.584159 3.416774 2.217300 22 H 2.558166 2.865644 3.430061 3.746699 2.333554 23 H 4.951190 2.737839 3.819602 2.430296 2.651764 24 H 5.368573 3.392113 4.360202 3.123679 3.749675 25 H 5.548365 3.976581 5.038153 3.960887 3.839201 21 22 23 24 25 21 O 0.000000 22 H 0.968920 0.000000 23 H 2.590831 3.447097 0.000000 24 H 3.317173 4.054686 1.776072 0.000000 25 H 2.587595 3.498647 1.765296 1.779447 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437013 -0.255369 -0.795539 2 6 0 1.191640 0.143594 -0.022492 3 7 0 0.004771 -0.557575 -0.506124 4 6 0 -1.172042 0.155545 -0.067534 5 6 0 -0.768294 1.618757 -0.306166 6 6 0 0.773963 1.628126 -0.194706 7 1 0 1.134872 2.204178 0.656146 8 1 0 1.227011 2.048320 -1.093299 9 1 0 -1.087605 1.921085 -1.303887 10 1 0 -1.261003 2.267058 0.416833 11 6 0 -2.428126 -0.304941 -0.790577 12 1 0 -2.636729 -1.358368 -0.575769 13 1 0 -3.288120 0.283992 -0.468261 14 1 0 -2.305777 -0.202279 -1.868863 15 8 0 -1.391707 0.050257 1.380639 16 1 0 -1.751635 -0.824424 1.572539 17 6 0 0.012415 -1.922100 -0.193054 18 1 0 -1.013248 -2.281818 -0.111085 19 1 0 0.528696 -2.472451 -0.979608 20 1 0 0.527746 -2.074412 0.755278 21 8 0 1.480055 -0.162949 1.351801 22 1 0 0.659892 -0.015830 1.846264 23 1 0 2.642745 -1.318582 -0.654457 24 1 0 2.304964 -0.058305 -1.859463 25 1 0 3.298591 0.304725 -0.428608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0003838 1.2243922 1.0837781 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 635.2243030623 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.81D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.126413771 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13441 -19.10884 -14.30413 -10.25936 -10.24839 Alpha occ. eigenvalues -- -10.17912 -10.17195 -10.17006 -10.16559 -10.15538 Alpha occ. eigenvalues -- -1.04752 -1.01694 -0.93119 -0.79743 -0.77138 Alpha occ. eigenvalues -- -0.72443 -0.67907 -0.65204 -0.58786 -0.57010 Alpha occ. eigenvalues -- -0.53294 -0.50923 -0.48254 -0.46051 -0.45042 Alpha occ. eigenvalues -- -0.44152 -0.43099 -0.41429 -0.39887 -0.38922 Alpha occ. eigenvalues -- -0.38248 -0.37564 -0.37055 -0.35960 -0.34810 Alpha occ. eigenvalues -- -0.33822 -0.33761 -0.29895 -0.27745 -0.23718 Alpha virt. eigenvalues -- -0.00768 0.01527 0.01948 0.02433 0.03740 Alpha virt. eigenvalues -- 0.04144 0.04376 0.05058 0.05497 0.06798 Alpha virt. eigenvalues -- 0.07005 0.07240 0.08064 0.08366 0.09100 Alpha virt. eigenvalues -- 0.09787 0.10614 0.11304 0.12463 0.12970 Alpha virt. eigenvalues -- 0.13106 0.13629 0.14226 0.14537 0.14977 Alpha virt. eigenvalues -- 0.15508 0.15946 0.16842 0.17562 0.18002 Alpha virt. eigenvalues -- 0.18391 0.19834 0.20058 0.20431 0.20997 Alpha virt. eigenvalues -- 0.21574 0.22010 0.22360 0.23294 0.23358 Alpha virt. eigenvalues -- 0.23850 0.24180 0.25283 0.26371 0.27074 Alpha virt. eigenvalues -- 0.27489 0.28182 0.28677 0.29429 0.29594 Alpha virt. eigenvalues -- 0.30604 0.31007 0.31564 0.32406 0.32985 Alpha virt. eigenvalues -- 0.33602 0.34861 0.34998 0.35602 0.36272 Alpha virt. eigenvalues -- 0.36317 0.38037 0.40907 0.41711 0.42833 Alpha virt. eigenvalues -- 0.43509 0.44638 0.45574 0.46504 0.47572 Alpha virt. eigenvalues -- 0.48627 0.49656 0.50538 0.51950 0.52038 Alpha virt. eigenvalues -- 0.54324 0.54952 0.55459 0.56325 0.57808 Alpha virt. eigenvalues -- 0.59487 0.59637 0.60978 0.61529 0.61873 Alpha virt. eigenvalues -- 0.63023 0.63504 0.64129 0.64887 0.66373 Alpha virt. eigenvalues -- 0.67169 0.68542 0.68822 0.69476 0.70097 Alpha virt. eigenvalues -- 0.71135 0.72880 0.73996 0.74698 0.75319 Alpha virt. eigenvalues -- 0.76344 0.77241 0.79929 0.81513 0.83179 Alpha virt. eigenvalues -- 0.86044 0.86688 0.90100 0.91191 0.95133 Alpha virt. eigenvalues -- 0.95740 0.97896 0.99582 1.01642 1.02074 Alpha virt. eigenvalues -- 1.04271 1.05602 1.06648 1.08763 1.09311 Alpha virt. eigenvalues -- 1.10016 1.11342 1.13488 1.14035 1.14924 Alpha virt. eigenvalues -- 1.16767 1.17415 1.18588 1.19470 1.20072 Alpha virt. eigenvalues -- 1.21637 1.22785 1.23616 1.24987 1.26091 Alpha virt. eigenvalues -- 1.26895 1.29459 1.30078 1.30673 1.32046 Alpha virt. eigenvalues -- 1.34722 1.34974 1.37104 1.38239 1.40009 Alpha virt. eigenvalues -- 1.41576 1.43903 1.45352 1.46753 1.47806 Alpha virt. eigenvalues -- 1.49306 1.50837 1.51468 1.52856 1.54041 Alpha virt. eigenvalues -- 1.56711 1.59273 1.62813 1.65875 1.67203 Alpha virt. eigenvalues -- 1.72420 1.74037 1.75726 1.76917 1.79205 Alpha virt. eigenvalues -- 1.82836 1.83057 1.85624 1.86567 1.88329 Alpha virt. eigenvalues -- 1.90073 1.91534 1.92565 1.93393 1.94440 Alpha virt. eigenvalues -- 1.95926 1.96706 1.99666 2.01017 2.02172 Alpha virt. eigenvalues -- 2.06739 2.08596 2.09604 2.11463 2.11970 Alpha virt. eigenvalues -- 2.15917 2.20088 2.21748 2.24244 2.24596 Alpha virt. eigenvalues -- 2.25927 2.26404 2.28480 2.31057 2.32081 Alpha virt. eigenvalues -- 2.33732 2.34524 2.35636 2.36328 2.39304 Alpha virt. eigenvalues -- 2.40084 2.40856 2.41364 2.43039 2.44126 Alpha virt. eigenvalues -- 2.46303 2.47246 2.48215 2.50277 2.52016 Alpha virt. eigenvalues -- 2.56286 2.60179 2.63182 2.68695 2.72777 Alpha virt. eigenvalues -- 2.73683 2.74855 2.75387 2.77499 2.77989 Alpha virt. eigenvalues -- 2.79561 2.82079 2.83118 2.89431 2.91535 Alpha virt. eigenvalues -- 2.93694 2.97777 2.99596 3.00815 3.01927 Alpha virt. eigenvalues -- 3.05801 3.11687 3.14442 3.17777 3.20653 Alpha virt. eigenvalues -- 3.24721 3.26491 3.28754 3.31160 3.33048 Alpha virt. eigenvalues -- 3.35229 3.38960 3.43010 3.43594 3.44951 Alpha virt. eigenvalues -- 3.48570 3.49355 3.51921 3.53488 3.54939 Alpha virt. eigenvalues -- 3.58026 3.59266 3.60540 3.61216 3.63584 Alpha virt. eigenvalues -- 3.64385 3.65280 3.66522 3.67913 3.72228 Alpha virt. eigenvalues -- 3.73375 3.76820 3.79994 3.81810 3.83646 Alpha virt. eigenvalues -- 3.86611 3.89002 3.90954 3.95171 4.01308 Alpha virt. eigenvalues -- 4.02423 4.06838 4.10461 4.18068 4.21299 Alpha virt. eigenvalues -- 4.22390 4.24257 4.24915 4.26262 4.29278 Alpha virt. eigenvalues -- 4.31204 4.32732 4.40957 4.43583 4.53099 Alpha virt. eigenvalues -- 4.55419 4.65872 5.04785 5.13521 5.16894 Alpha virt. eigenvalues -- 5.19539 5.34551 5.35945 5.40357 5.45177 Alpha virt. eigenvalues -- 5.58379 5.61655 5.71660 5.84147 5.86348 Alpha virt. eigenvalues -- 6.91205 6.93413 7.01843 7.08760 7.11967 Alpha virt. eigenvalues -- 7.13410 7.20153 7.26086 7.38246 7.42036 Alpha virt. eigenvalues -- 23.76822 23.93253 23.99451 24.03421 24.04720 Alpha virt. eigenvalues -- 24.14683 24.21595 35.65895 50.06908 50.09701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.314718 -0.383978 0.039301 -0.480778 0.271931 -0.441698 2 C -0.383978 8.377305 0.051711 -1.998036 2.460370 -2.245528 3 N 0.039301 0.051711 6.800402 -0.013778 -0.045253 -0.013597 4 C -0.480778 -1.998036 -0.013778 8.836842 -2.504766 2.360021 5 C 0.271931 2.460370 -0.045253 -2.504766 8.971694 -2.554081 6 C -0.441698 -2.245528 -0.013597 2.360021 -2.554081 8.267568 7 H 0.002443 -0.120518 0.015209 0.015684 -0.046382 0.484977 8 H 0.003566 -0.014027 -0.004214 -0.007378 -0.054507 0.408000 9 H 0.000020 -0.032402 -0.003340 -0.032492 0.423480 -0.032675 10 H 0.001177 0.024729 0.019529 -0.094078 0.462275 -0.059791 11 C -0.165815 -0.413704 0.040917 -0.421254 -0.852781 0.206778 12 H -0.000672 -0.001684 -0.003915 -0.020573 0.013720 -0.001582 13 H -0.000524 0.001335 0.010657 -0.089755 -0.009106 -0.001386 14 H 0.003400 0.009185 -0.006202 -0.010163 0.012844 -0.007638 15 O -0.003895 -0.057561 -0.000908 0.276922 -0.160276 -0.029905 16 H 0.007409 0.019875 -0.012857 0.153418 0.040273 0.000750 17 C 0.058870 -0.196232 0.378529 -0.109789 -0.080068 0.003950 18 H -0.002555 0.009758 -0.068783 0.067586 -0.005464 0.011129 19 H 0.003773 0.016892 -0.087353 -0.010577 0.006082 -0.008832 20 H 0.008896 -0.022178 -0.008724 -0.056512 0.009605 -0.000726 21 O -0.290374 0.390181 -0.052024 0.033560 -0.038821 0.065993 22 H 0.082871 0.098132 -0.003479 -0.084451 0.041258 -0.102898 23 H 0.441544 -0.063309 0.000924 -0.003151 -0.004230 0.008703 24 H 0.415156 -0.045842 -0.004638 0.011021 -0.012277 0.006981 25 H 0.425099 -0.067196 0.011842 0.001133 -0.001196 0.001889 7 8 9 10 11 12 1 C 0.002443 0.003566 0.000020 0.001177 -0.165815 -0.000672 2 C -0.120518 -0.014027 -0.032402 0.024729 -0.413704 -0.001684 3 N 0.015209 -0.004214 -0.003340 0.019529 0.040917 -0.003915 4 C 0.015684 -0.007378 -0.032492 -0.094078 -0.421254 -0.020573 5 C -0.046382 -0.054507 0.423480 0.462275 -0.852781 0.013720 6 C 0.484977 0.408000 -0.032675 -0.059791 0.206778 -0.001582 7 H 0.580094 -0.046632 0.006840 -0.012012 0.002193 0.000030 8 H -0.046632 0.618127 -0.018407 0.005680 0.002693 0.000024 9 H 0.006840 -0.018407 0.614321 -0.046882 0.009901 0.000336 10 H -0.012012 0.005680 -0.046882 0.576435 0.005050 -0.000491 11 C 0.002193 0.002693 0.009901 0.005050 6.763687 0.397850 12 H 0.000030 0.000024 0.000336 -0.000491 0.397850 0.585379 13 H -0.000004 -0.000012 -0.000492 0.001134 0.457138 -0.028071 14 H -0.000009 0.000044 0.001243 0.000302 0.376430 -0.028155 15 O -0.000938 0.000131 0.007989 -0.005894 0.028609 -0.011928 16 H -0.000043 0.000092 -0.000792 0.000057 -0.145839 0.003655 17 C 0.001439 0.001522 -0.000111 0.004191 0.027648 -0.020051 18 H 0.000060 0.000048 -0.000006 -0.000106 -0.042268 0.008671 19 H -0.000011 0.000102 0.000109 -0.000001 0.009063 -0.000287 20 H 0.000117 -0.000126 -0.000023 0.000136 0.003052 0.000178 21 O -0.009072 0.007574 -0.000225 -0.001371 0.022626 -0.000170 22 H 0.001695 -0.000235 -0.000065 0.000031 -0.003942 0.000019 23 H -0.000517 0.000510 0.000017 0.000028 -0.000560 -0.000007 24 H 0.000431 0.000640 0.000109 -0.000019 0.000255 -0.000001 25 H 0.000520 -0.000473 -0.000002 -0.000010 -0.000806 0.000001 13 14 15 16 17 18 1 C -0.000524 0.003400 -0.003895 0.007409 0.058870 -0.002555 2 C 0.001335 0.009185 -0.057561 0.019875 -0.196232 0.009758 3 N 0.010657 -0.006202 -0.000908 -0.012857 0.378529 -0.068783 4 C -0.089755 -0.010163 0.276922 0.153418 -0.109789 0.067586 5 C -0.009106 0.012844 -0.160276 0.040273 -0.080068 -0.005464 6 C -0.001386 -0.007638 -0.029905 0.000750 0.003950 0.011129 7 H -0.000004 -0.000009 -0.000938 -0.000043 0.001439 0.000060 8 H -0.000012 0.000044 0.000131 0.000092 0.001522 0.000048 9 H -0.000492 0.001243 0.007989 -0.000792 -0.000111 -0.000006 10 H 0.001134 0.000302 -0.005894 0.000057 0.004191 -0.000106 11 C 0.457138 0.376430 0.028609 -0.145839 0.027648 -0.042268 12 H -0.028071 -0.028155 -0.011928 0.003655 -0.020051 0.008671 13 H 0.541354 -0.027660 0.001188 -0.001369 0.006781 -0.000160 14 H -0.027660 0.533061 0.007257 0.000285 -0.006054 0.000418 15 O 0.001188 0.007257 8.181899 0.223161 0.025891 -0.009958 16 H -0.001369 0.000285 0.223161 0.484467 -0.021500 0.001235 17 C 0.006781 -0.006054 0.025891 -0.021500 4.981979 0.373533 18 H -0.000160 0.000418 -0.009958 0.001235 0.373533 0.619109 19 H -0.000032 0.000165 -0.002617 0.000128 0.425543 -0.023744 20 H 0.000028 0.000016 0.001131 -0.002543 0.437632 -0.030527 21 O 0.000077 -0.000016 0.012210 -0.007981 -0.062271 -0.001834 22 H 0.000021 0.000016 0.007680 0.000039 0.000315 0.000423 23 H 0.000001 0.000001 -0.000434 0.000038 0.003514 0.000109 24 H 0.000000 -0.000020 -0.000048 -0.000002 -0.003141 -0.000098 25 H -0.000000 0.000001 0.000304 -0.000011 0.003488 0.000022 19 20 21 22 23 24 1 C 0.003773 0.008896 -0.290374 0.082871 0.441544 0.415156 2 C 0.016892 -0.022178 0.390181 0.098132 -0.063309 -0.045842 3 N -0.087353 -0.008724 -0.052024 -0.003479 0.000924 -0.004638 4 C -0.010577 -0.056512 0.033560 -0.084451 -0.003151 0.011021 5 C 0.006082 0.009605 -0.038821 0.041258 -0.004230 -0.012277 6 C -0.008832 -0.000726 0.065993 -0.102898 0.008703 0.006981 7 H -0.000011 0.000117 -0.009072 0.001695 -0.000517 0.000431 8 H 0.000102 -0.000126 0.007574 -0.000235 0.000510 0.000640 9 H 0.000109 -0.000023 -0.000225 -0.000065 0.000017 0.000109 10 H -0.000001 0.000136 -0.001371 0.000031 0.000028 -0.000019 11 C 0.009063 0.003052 0.022626 -0.003942 -0.000560 0.000255 12 H -0.000287 0.000178 -0.000170 0.000019 -0.000007 -0.000001 13 H -0.000032 0.000028 0.000077 0.000021 0.000001 0.000000 14 H 0.000165 0.000016 -0.000016 0.000016 0.000001 -0.000020 15 O -0.002617 0.001131 0.012210 0.007680 -0.000434 -0.000048 16 H 0.000128 -0.002543 -0.007981 0.000039 0.000038 -0.000002 17 C 0.425543 0.437632 -0.062271 0.000315 0.003514 -0.003141 18 H -0.023744 -0.030527 -0.001834 0.000423 0.000109 -0.000098 19 H 0.599232 -0.045940 -0.002135 0.000252 -0.002067 0.000465 20 H -0.045940 0.537529 0.005456 -0.000206 -0.000228 0.000096 21 O -0.002135 0.005456 8.161082 0.249505 -0.008958 0.008389 22 H 0.000252 -0.000206 0.249505 0.427520 0.000174 -0.000495 23 H -0.002067 -0.000228 -0.008958 0.000174 0.551914 -0.030190 24 H 0.000465 0.000096 0.008389 -0.000495 -0.030190 0.554195 25 H -0.000103 0.000103 -0.000962 -0.000168 -0.024946 -0.028495 25 1 C 0.425099 2 C -0.067196 3 N 0.011842 4 C 0.001133 5 C -0.001196 6 C 0.001889 7 H 0.000520 8 H -0.000473 9 H -0.000002 10 H -0.000010 11 C -0.000806 12 H 0.000001 13 H -0.000000 14 H 0.000001 15 O 0.000304 16 H -0.000011 17 C 0.003488 18 H 0.000022 19 H -0.000103 20 H 0.000103 21 O -0.000962 22 H -0.000168 23 H -0.024946 24 H -0.028495 25 H 0.545173 Mulliken charges: 1 1 C -0.309886 2 C 0.202721 3 N -0.039957 4 C 0.181346 5 C -0.344322 6 C -0.326405 7 H 0.124407 8 H 0.097256 9 H 0.103550 10 H 0.119903 11 C -0.306923 12 H 0.107723 13 H 0.138858 14 H 0.141247 15 O -0.490010 16 H 0.258054 17 C -0.235607 18 H 0.093401 19 H 0.121892 20 H 0.163758 21 O -0.480437 22 H 0.285986 23 H 0.131122 24 H 0.127528 25 H 0.134794 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083557 2 C 0.202721 3 N -0.039957 4 C 0.181346 5 C -0.120869 6 C -0.104742 11 C 0.080906 15 O -0.231956 17 C 0.143445 21 O -0.194451 Electronic spatial extent (au): = 1354.0273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8296 Y= -0.4460 Z= -1.2567 Tot= 2.2640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.8736 YY= -60.7967 ZZ= -65.6666 XY= 2.9988 XZ= -2.7697 YZ= -2.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4280 YY= 2.6489 ZZ= -2.2210 XY= 2.9988 XZ= -2.7697 YZ= -2.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.5196 YYY= -1.9278 ZZZ= 9.5086 XYY= -2.7844 XXY= -3.6089 XXZ= -5.4159 XZZ= -4.6535 YZZ= -1.7329 YYZ= 4.7606 XYZ= 5.6877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -957.8724 YYYY= -541.3591 ZZZZ= -320.0113 XXXY= 10.2134 XXXZ= -15.2950 YYYX= 0.9264 YYYZ= 2.3656 ZZZX= -5.4540 ZZZY= -11.3732 XXYY= -241.7301 XXZZ= -228.5973 YYZZ= -140.4037 XXYZ= -6.7410 YYXZ= -6.0387 ZZXY= 8.6484 N-N= 6.352243030623D+02 E-N=-2.393521173543D+03 KE= 4.793300097807D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293454 0.000736554 -0.000536109 2 6 -0.006706342 -0.010523187 0.001846905 3 7 -0.013488703 -0.021417215 0.009195942 4 6 -0.006919109 -0.008933847 0.001402844 5 6 0.000447065 0.000053403 0.000687022 6 6 -0.000395577 0.000857398 -0.000340638 7 1 -0.000144668 -0.000222423 0.000174254 8 1 -0.000069586 0.000081624 -0.000064897 9 1 -0.000036515 -0.000060264 0.000129745 10 1 -0.000253424 -0.000171120 -0.000061983 11 6 -0.000011404 -0.000895824 0.001505701 12 1 0.000099280 -0.002732200 0.001947292 13 1 -0.000385433 -0.000046712 -0.000235763 14 1 0.000029794 -0.000210371 -0.000101447 15 8 0.000586059 0.000797787 0.000256391 16 1 -0.000560045 0.000082403 0.000591200 17 6 0.019811994 0.026814305 -0.009728186 18 1 0.003347375 0.004952175 -0.005842443 19 1 0.004636213 0.005863055 -0.000323715 20 1 0.004983914 0.008231453 -0.000775373 21 8 -0.002511176 -0.001820865 -0.000144486 22 1 -0.001354462 -0.000470086 0.000842409 23 1 -0.001014686 -0.000642720 -0.000643345 24 1 0.000037775 -0.000242217 -0.000029470 25 1 0.000165112 -0.000081106 0.000248150 ------------------------------------------------------------------- Cartesian Forces: Max 0.026814305 RMS 0.005741951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057830989 RMS 0.005911583 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00306 0.00492 0.00513 0.00785 0.00943 Eigenvalues --- 0.01198 0.01692 0.02171 0.02832 0.03453 Eigenvalues --- 0.04685 0.04990 0.05121 0.05514 0.05565 Eigenvalues --- 0.05688 0.05702 0.05714 0.05821 0.05848 Eigenvalues --- 0.06875 0.07057 0.07152 0.08051 0.08051 Eigenvalues --- 0.08712 0.09211 0.10046 0.11538 0.14047 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16661 0.17802 0.19307 0.26022 Eigenvalues --- 0.26471 0.28267 0.30297 0.30451 0.34224 Eigenvalues --- 0.34573 0.34677 0.34695 0.34731 0.34750 Eigenvalues --- 0.34775 0.34807 0.34807 0.34813 0.34813 Eigenvalues --- 0.34813 0.34922 0.34936 0.35918 0.36481 Eigenvalues --- 0.39958 0.45621 0.53598 0.54388 RFO step: Lambda=-1.74953094D-02 EMin= 3.06131336D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08001540 RMS(Int)= 0.00231611 Iteration 2 RMS(Cart)= 0.00263861 RMS(Int)= 0.00084992 Iteration 3 RMS(Cart)= 0.00000804 RMS(Int)= 0.00084989 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87072 0.00096 0.00000 0.00299 0.00299 2.87371 R2 2.06374 -0.00075 0.00000 -0.00207 -0.00207 2.06167 R3 2.05989 0.00022 0.00000 0.00061 0.00061 2.06050 R4 2.06202 -0.00024 0.00000 -0.00065 -0.00065 2.06136 R5 2.76068 0.01376 0.00000 0.03760 0.03866 2.79934 R6 2.93239 -0.00193 0.00000 -0.00924 -0.00957 2.92282 R7 2.71610 0.00030 0.00000 0.00071 0.00071 2.71681 R8 2.72919 0.01346 0.00000 0.03314 0.03394 2.76313 R9 2.64562 0.05783 0.00000 0.12208 0.12208 2.76770 R10 2.90363 -0.00071 0.00000 -0.00033 -0.00060 2.90303 R11 2.87374 0.00175 0.00000 0.00545 0.00545 2.87920 R12 2.77510 0.00110 0.00000 0.00291 0.00291 2.77800 R13 2.92210 -0.00400 0.00000 -0.01542 -0.01659 2.90550 R14 2.06042 0.00001 0.00000 0.00004 0.00004 2.06045 R15 2.05779 0.00009 0.00000 0.00023 0.00023 2.05803 R16 2.05802 0.00014 0.00000 0.00039 0.00039 2.05841 R17 2.06083 -0.00002 0.00000 -0.00005 -0.00005 2.06078 R18 2.06954 -0.00213 0.00000 -0.00593 -0.00593 2.06361 R19 2.06173 -0.00018 0.00000 -0.00049 -0.00049 2.06124 R20 2.05990 0.00022 0.00000 0.00059 0.00059 2.06049 R21 1.82380 -0.00021 0.00000 -0.00037 -0.00037 1.82343 R22 2.05980 -0.00130 0.00000 -0.00354 -0.00354 2.05626 R23 2.05980 0.00231 0.00000 0.00630 0.00630 2.06611 R24 2.05980 0.00289 0.00000 0.00790 0.00790 2.06771 R25 1.83099 0.00069 0.00000 0.00124 0.00124 1.83223 A1 1.92238 0.00155 0.00000 0.00976 0.00976 1.93213 A2 1.92825 -0.00021 0.00000 -0.00097 -0.00099 1.92727 A3 1.91918 -0.00059 0.00000 -0.00458 -0.00458 1.91460 A4 1.90172 -0.00030 0.00000 0.00070 0.00068 1.90240 A5 1.88340 -0.00055 0.00000 -0.00356 -0.00355 1.87985 A6 1.90823 0.00010 0.00000 -0.00142 -0.00143 1.90680 A7 1.95143 -0.00205 0.00000 -0.00080 -0.00138 1.95006 A8 1.99922 -0.00234 0.00000 -0.01736 -0.01786 1.98136 A9 1.84009 0.00145 0.00000 -0.00156 -0.00172 1.83838 A10 1.77598 0.00378 0.00000 0.02501 0.02618 1.80217 A11 1.95757 0.00159 0.00000 0.01962 0.01979 1.97736 A12 1.94353 -0.00250 0.00000 -0.02427 -0.02505 1.91848 A13 1.90125 -0.01040 0.00000 -0.03366 -0.03624 1.86501 A14 1.97070 0.00777 0.00000 0.06182 0.05878 2.02949 A15 2.00182 0.00859 0.00000 0.07808 0.07599 2.07781 A16 1.78128 0.00329 0.00000 0.02074 0.02194 1.80323 A17 1.95965 0.00200 0.00000 0.02648 0.02636 1.98601 A18 1.96705 -0.00124 0.00000 -0.00287 -0.00303 1.96402 A19 2.01701 -0.00608 0.00000 -0.04748 -0.04818 1.96884 A20 1.83458 0.00057 0.00000 0.00167 0.00127 1.83584 A21 1.90034 0.00122 0.00000 -0.00033 -0.00061 1.89973 A22 1.83035 0.00202 0.00000 0.00938 0.00883 1.83918 A23 1.90627 -0.00105 0.00000 -0.00556 -0.00537 1.90090 A24 1.92296 -0.00001 0.00000 0.00340 0.00354 1.92651 A25 1.93518 0.00070 0.00000 -0.00505 -0.00473 1.93045 A26 1.98211 -0.00193 0.00000 -0.00036 -0.00042 1.98170 A27 1.88596 0.00028 0.00000 -0.00182 -0.00191 1.88405 A28 1.84488 0.00168 0.00000 -0.00073 -0.00123 1.84364 A29 1.90723 -0.00069 0.00000 -0.00056 -0.00038 1.90686 A30 1.92649 -0.00024 0.00000 0.00214 0.00227 1.92876 A31 1.97148 -0.00113 0.00000 -0.00169 -0.00186 1.96962 A32 1.93616 0.00012 0.00000 0.00142 0.00187 1.93803 A33 1.87788 0.00024 0.00000 -0.00050 -0.00059 1.87729 A34 1.93408 0.00367 0.00000 0.02285 0.02284 1.95692 A35 1.92534 -0.00134 0.00000 -0.01010 -0.01010 1.91524 A36 1.92741 -0.00041 0.00000 -0.00200 -0.00208 1.92533 A37 1.88719 -0.00129 0.00000 -0.00790 -0.00784 1.87935 A38 1.88178 -0.00088 0.00000 -0.00007 -0.00015 1.88163 A39 1.90697 0.00023 0.00000 -0.00290 -0.00296 1.90401 A40 1.89320 0.00138 0.00000 0.00779 0.00779 1.90099 A41 1.91063 0.00722 0.00000 0.03873 0.03767 1.94831 A42 1.91063 0.00597 0.00000 0.03082 0.02997 1.94060 A43 1.91063 0.01129 0.00000 0.06838 0.06673 1.97736 A44 1.91063 -0.00921 0.00000 -0.06149 -0.06168 1.84896 A45 1.91063 -0.00771 0.00000 -0.03775 -0.03944 1.87119 A46 1.91063 -0.00756 0.00000 -0.03870 -0.04002 1.87062 A47 1.86055 0.00065 0.00000 0.00364 0.00364 1.86419 D1 -1.09481 -0.00026 0.00000 -0.00908 -0.00881 -1.10362 D2 -3.10348 -0.00214 0.00000 -0.02917 -0.02956 -3.13304 D3 1.03684 0.00143 0.00000 0.01342 0.01352 1.05036 D4 1.00704 0.00023 0.00000 -0.00250 -0.00222 1.00482 D5 -1.00163 -0.00165 0.00000 -0.02259 -0.02297 -1.02460 D6 3.13870 0.00192 0.00000 0.02000 0.02011 -3.12438 D7 3.11494 -0.00017 0.00000 -0.00789 -0.00759 3.10735 D8 1.10627 -0.00205 0.00000 -0.02797 -0.02835 1.07792 D9 -1.03659 0.00152 0.00000 0.01462 0.01473 -1.02186 D10 -2.81465 0.00412 0.00000 0.03052 0.02959 -2.78506 D11 1.22321 -0.00491 0.00000 -0.09433 -0.09321 1.13000 D12 -0.67303 0.00260 0.00000 0.02470 0.02365 -0.64938 D13 -2.91835 -0.00643 0.00000 -0.10014 -0.09916 -3.01751 D14 1.40573 0.00260 0.00000 0.01985 0.01925 1.42498 D15 -0.83959 -0.00643 0.00000 -0.10499 -0.10355 -0.94314 D16 2.43662 0.00109 0.00000 0.01326 0.01345 2.45007 D17 -1.72003 0.00035 0.00000 0.01051 0.01031 -1.70973 D18 0.34180 0.00008 0.00000 0.01083 0.01071 0.35251 D19 0.32805 0.00231 0.00000 0.00675 0.00741 0.33547 D20 2.45458 0.00157 0.00000 0.00401 0.00428 2.45886 D21 -1.76677 0.00130 0.00000 0.00433 0.00468 -1.76209 D22 -1.76066 -0.00054 0.00000 -0.01918 -0.01863 -1.77928 D23 0.36587 -0.00128 0.00000 -0.02193 -0.02177 0.34411 D24 2.42771 -0.00155 0.00000 -0.02161 -0.02137 2.40634 D25 -3.02488 -0.00179 0.00000 -0.04475 -0.04463 -3.06951 D26 -0.89719 -0.00245 0.00000 -0.03539 -0.03583 -0.93302 D27 1.08020 0.00165 0.00000 -0.00754 -0.00722 1.07298 D28 0.73386 -0.00340 0.00000 -0.03784 -0.03665 0.69721 D29 2.90441 -0.00756 0.00000 -0.06758 -0.06636 2.83804 D30 -1.22500 -0.00534 0.00000 -0.04980 -0.04882 -1.27382 D31 2.96171 0.00510 0.00000 0.07891 0.07825 3.03996 D32 -1.15093 0.00094 0.00000 0.04916 0.04854 -1.10239 D33 1.00284 0.00316 0.00000 0.06694 0.06609 1.06893 D34 2.65642 0.00228 0.00000 0.07681 0.08016 2.73658 D35 -1.53237 -0.00092 0.00000 0.04409 0.04644 -1.48593 D36 0.56202 0.00038 0.00000 0.05744 0.06009 0.62211 D37 0.46431 0.00269 0.00000 0.00364 0.00143 0.46574 D38 2.55870 -0.00051 0.00000 -0.02907 -0.03229 2.52641 D39 -1.63009 0.00080 0.00000 -0.01572 -0.01864 -1.64873 D40 -0.47289 -0.00128 0.00000 0.01688 0.01633 -0.45656 D41 1.60207 0.00012 0.00000 0.01333 0.01292 1.61499 D42 -2.61211 -0.00018 0.00000 0.00976 0.00943 -2.60268 D43 -2.60462 -0.00270 0.00000 -0.00418 -0.00417 -2.60879 D44 -0.52966 -0.00130 0.00000 -0.00773 -0.00758 -0.53724 D45 1.53934 -0.00160 0.00000 -0.01129 -0.01107 1.52828 D46 1.58326 -0.00105 0.00000 0.02302 0.02283 1.60609 D47 -2.62497 0.00035 0.00000 0.01947 0.01942 -2.60556 D48 -0.55597 0.00005 0.00000 0.01590 0.01593 -0.54004 D49 1.09667 0.00037 0.00000 0.01737 0.01740 1.11406 D50 -3.09712 0.00024 0.00000 0.01565 0.01560 -3.08152 D51 -0.98733 -0.00062 0.00000 0.00408 0.00406 -0.98327 D52 3.13010 0.00192 0.00000 0.03102 0.03101 -3.12208 D53 -1.06369 0.00179 0.00000 0.02930 0.02921 -1.03447 D54 1.04610 0.00093 0.00000 0.01773 0.01767 1.06377 D55 -1.09403 -0.00037 0.00000 0.00247 0.00258 -1.09145 D56 0.99537 -0.00050 0.00000 0.00074 0.00078 0.99615 D57 3.10516 -0.00136 0.00000 -0.01082 -0.01076 3.09440 D58 -1.33369 0.00019 0.00000 -0.00801 -0.00751 -1.34119 D59 3.02370 -0.00342 0.00000 -0.03193 -0.03259 2.99111 D60 0.85270 0.00283 0.00000 0.02407 0.02423 0.87693 D61 0.08588 -0.00068 0.00000 -0.01537 -0.01539 0.07049 D62 -1.99875 -0.00029 0.00000 -0.01327 -0.01310 -2.01185 D63 2.17435 0.00011 0.00000 -0.01246 -0.01239 2.16196 D64 -1.96950 -0.00095 0.00000 -0.01163 -0.01169 -1.98119 D65 2.22905 -0.00055 0.00000 -0.00953 -0.00940 2.21965 D66 0.11897 -0.00016 0.00000 -0.00872 -0.00869 0.11028 D67 2.18628 -0.00044 0.00000 -0.00520 -0.00537 2.18091 D68 0.10165 -0.00005 0.00000 -0.00310 -0.00308 0.09857 D69 -2.00843 0.00034 0.00000 -0.00230 -0.00237 -2.01080 Item Value Threshold Converged? Maximum Force 0.057831 0.000450 NO RMS Force 0.005912 0.000300 NO Maximum Displacement 0.351448 0.001800 NO RMS Displacement 0.079891 0.001200 NO Predicted change in Energy=-9.874206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033629 -0.004348 0.014876 2 6 0 -0.020260 0.001651 1.535507 3 7 0 1.359254 0.064420 2.071598 4 6 0 1.301344 -0.422129 3.449245 5 6 0 0.319206 -1.600547 3.367346 6 6 0 -0.585995 -1.293925 2.162946 7 1 0 -1.625471 -1.132059 2.445401 8 1 0 -0.564811 -2.109667 1.439519 9 1 0 0.882422 -2.519060 3.200091 10 1 0 -0.225009 -1.706558 4.304707 11 6 0 2.657363 -0.821889 4.017379 12 1 0 3.339908 0.027535 4.088852 13 1 0 2.530411 -1.230156 5.020852 14 1 0 3.126650 -1.574332 3.382958 15 8 0 0.670073 0.542625 4.361282 16 1 0 1.301289 1.245020 4.559448 17 6 0 2.113469 1.285505 1.779751 18 1 0 2.911299 1.446409 2.501964 19 1 0 2.600570 1.225120 0.802781 20 1 0 1.493143 2.186849 1.776412 21 8 0 -0.830688 1.125734 1.918336 22 1 0 -0.783129 1.189556 2.884640 23 1 0 0.381974 0.924663 -0.378155 24 1 0 0.548425 -0.843362 -0.367453 25 1 0 -1.060665 -0.086131 -0.343470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520702 0.000000 3 N 2.484946 1.481348 0.000000 4 C 3.708313 2.364026 1.462188 0.000000 5 C 3.729798 2.457215 2.352185 1.536220 0.000000 6 C 2.565603 1.546691 2.374329 2.444718 1.537526 7 H 3.116592 2.165619 3.237263 3.174579 2.202551 8 H 2.596946 2.182524 2.971229 3.220143 2.181102 9 H 4.160351 3.152722 2.859237 2.152834 1.090345 10 H 4.619177 3.260118 3.260832 2.170559 1.089061 11 C 4.891814 3.742669 2.501339 1.523605 2.548691 12 H 5.289523 4.220304 2.827307 2.183355 3.506545 13 H 5.756449 4.491202 3.427191 2.152548 2.785803 14 H 4.878134 3.974901 2.743877 2.159562 2.807609 15 O 4.436848 2.958752 2.438504 1.470056 2.388347 16 H 4.898578 3.526568 2.754374 2.002982 3.237723 17 C 3.064071 2.502146 1.464604 2.522453 3.750884 18 H 4.118605 3.408138 2.122252 2.642107 4.092893 19 H 3.011875 2.983708 2.120846 3.377157 4.445897 20 H 3.199279 2.668991 2.147037 3.105144 4.272419 21 O 2.352774 1.437677 2.438385 3.047150 3.294615 22 H 3.197296 1.952754 2.552797 2.694687 3.038556 23 H 1.090991 2.162370 2.774236 4.160298 4.517676 24 H 1.090370 2.158404 2.725891 3.912992 3.817668 25 H 1.090827 2.149583 3.422167 4.480700 4.238827 6 7 8 9 10 6 C 0.000000 7 H 1.089262 0.000000 8 H 1.090518 1.758555 0.000000 9 H 2.175517 2.963588 2.315534 0.000000 10 H 2.210819 2.397574 2.913291 1.762594 0.000000 11 C 3.765782 4.572744 4.322746 2.588197 3.028739 12 H 4.568160 5.357292 5.180099 3.648874 3.970177 13 H 4.228910 4.890186 4.814549 2.773502 2.886548 14 H 3.918009 4.863874 4.205999 2.441826 3.478609 15 O 3.127827 3.427052 4.134765 3.281367 2.421404 16 H 3.968792 4.322687 4.946738 4.023879 3.332611 17 C 3.753319 4.501930 4.337756 4.243531 4.560298 18 H 4.455943 5.218618 5.085057 4.508733 4.798699 19 H 4.283670 5.110177 4.641753 4.766342 5.370486 20 H 4.072838 4.603091 4.775848 4.954334 4.950044 21 O 2.444270 2.450940 3.281428 4.226365 3.752798 22 H 2.593720 2.508459 3.608450 4.077671 3.273464 23 H 3.509457 4.028946 3.661625 4.991345 5.405640 24 H 2.809419 3.566696 2.471431 3.955615 4.813771 25 H 2.822445 3.031629 2.742192 4.717156 4.992961 11 12 13 14 15 11 C 0.000000 12 H 1.092016 0.000000 13 H 1.090760 1.762299 0.000000 14 H 1.090363 1.763446 1.776698 0.000000 15 O 2.435054 2.732683 2.653044 3.387240 0.000000 16 H 2.530788 2.420682 2.801809 3.558767 0.964916 17 C 3.121524 2.901481 4.123970 3.431541 3.049519 18 H 2.739735 2.171434 3.695115 3.153950 3.049096 19 H 3.811446 3.574786 4.881130 3.843307 4.105551 20 H 3.928084 3.663408 4.824753 4.404068 3.172139 21 O 4.512839 4.828152 5.145173 5.009590 2.925796 22 H 4.143187 4.449703 4.625793 4.813914 2.170435 23 H 5.248672 5.432160 6.197444 5.284335 4.763529 24 H 4.865679 5.330056 5.754278 4.609462 4.929167 25 H 5.777723 6.246875 6.555957 5.799536 5.052275 16 17 18 19 20 16 H 0.000000 17 C 2.896203 0.000000 18 H 2.620292 1.088125 0.000000 19 H 3.975057 1.093336 1.741478 0.000000 20 H 2.944340 1.094183 1.756657 1.760475 0.000000 21 O 3.396326 2.951744 3.800779 3.609414 2.558574 22 H 2.674483 3.101655 3.723065 3.973011 2.721062 23 H 5.032663 2.790132 3.868435 2.531215 2.733124 24 H 5.403934 3.404691 4.365751 3.139962 3.830252 25 H 5.602625 4.057657 5.120711 4.054370 4.022720 21 22 23 24 25 21 O 0.000000 22 H 0.969576 0.000000 23 H 2.604774 3.474689 0.000000 24 H 3.317246 4.059791 1.775876 0.000000 25 H 2.576290 3.482111 1.761850 1.778524 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.440245 -0.255720 -0.778839 2 6 0 1.188349 0.157602 -0.020911 3 7 0 0.006048 -0.627615 -0.445163 4 6 0 -1.175349 0.141466 -0.056820 5 6 0 -0.776180 1.589683 -0.378225 6 6 0 0.758490 1.618928 -0.289236 7 1 0 1.123440 2.254443 0.516633 8 1 0 1.197755 1.981811 -1.219069 9 1 0 -1.106648 1.831395 -1.388779 10 1 0 -1.264966 2.279162 0.308624 11 6 0 -2.451429 -0.291112 -0.768063 12 1 0 -2.735464 -1.315125 -0.516627 13 1 0 -3.274978 0.362085 -0.476758 14 1 0 -2.319015 -0.237625 -1.849033 15 8 0 -1.409736 0.119620 1.394265 16 1 0 -1.795044 -0.731314 1.636156 17 6 0 0.045036 -2.063697 -0.160188 18 1 0 -0.954715 -2.490786 -0.114283 19 1 0 0.568573 -2.609220 -0.949933 20 1 0 0.543479 -2.304149 0.783726 21 8 0 1.513081 -0.010028 1.369543 22 1 0 0.706624 0.184776 1.871297 23 1 0 2.696455 -1.294058 -0.563263 24 1 0 2.289473 -0.142918 -1.852828 25 1 0 3.280971 0.365188 -0.466499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9279904 1.2078119 1.0545777 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 628.2411476793 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.89D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999720 0.023399 -0.001490 -0.003270 Ang= 2.71 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.132606682 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298576 0.000946245 -0.000100680 2 6 0.001305456 -0.000872892 -0.003004073 3 7 -0.007826639 -0.002130648 0.006430261 4 6 0.001741375 0.002521973 -0.000548101 5 6 0.001581441 0.000044820 -0.001418636 6 6 0.001736400 0.000049815 -0.000742783 7 1 0.000170727 0.000262499 -0.000585994 8 1 0.000073531 0.000022764 -0.000097588 9 1 0.000040977 -0.000037666 0.000544623 10 1 0.000551230 0.000706401 0.000249687 11 6 0.000457937 0.001071476 -0.001225900 12 1 0.000288719 0.000949492 0.000179879 13 1 -0.000534172 -0.000319207 -0.000106255 14 1 0.000076372 0.000023256 -0.000128531 15 8 0.000107803 -0.000640554 -0.000635735 16 1 -0.000074219 -0.000062893 -0.000765042 17 6 -0.000280187 0.001248294 -0.002406441 18 1 0.000654011 -0.002827057 0.002441448 19 1 -0.001348295 -0.002326996 -0.000113078 20 1 -0.002605895 -0.000823762 0.001493264 21 8 0.003373625 0.001885378 0.001398352 22 1 0.000457087 0.000388625 -0.000777619 23 1 -0.000226891 0.000126211 -0.000201309 24 1 0.000099749 0.000026210 0.000000966 25 1 -0.000118719 -0.000231783 0.000119283 ------------------------------------------------------------------- Cartesian Forces: Max 0.007826639 RMS 0.001639346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006890165 RMS 0.001489373 Search for a local minimum. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.19D-03 DEPred=-9.87D-03 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0823D+00 Trust test= 6.27D-01 RLast= 3.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00492 0.00513 0.00786 0.00913 Eigenvalues --- 0.01205 0.01688 0.02091 0.02799 0.03373 Eigenvalues --- 0.04695 0.04993 0.05195 0.05513 0.05564 Eigenvalues --- 0.05688 0.05745 0.05748 0.05816 0.06273 Eigenvalues --- 0.06909 0.07136 0.07142 0.07432 0.07724 Eigenvalues --- 0.08518 0.09093 0.10065 0.12067 0.14116 Eigenvalues --- 0.15959 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16784 0.17200 0.19219 0.19465 0.26018 Eigenvalues --- 0.26946 0.28255 0.30306 0.30448 0.34230 Eigenvalues --- 0.34572 0.34677 0.34695 0.34750 0.34754 Eigenvalues --- 0.34775 0.34807 0.34807 0.34812 0.34813 Eigenvalues --- 0.34922 0.34936 0.35245 0.35922 0.37598 Eigenvalues --- 0.39958 0.45688 0.53613 0.54389 RFO step: Lambda=-7.32413388D-04 EMin= 3.05222633D-03 Quartic linear search produced a step of -0.20498. Iteration 1 RMS(Cart)= 0.02796473 RMS(Int)= 0.00032887 Iteration 2 RMS(Cart)= 0.00041054 RMS(Int)= 0.00016475 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87371 0.00018 -0.00061 0.00116 0.00055 2.87426 R2 2.06167 0.00009 0.00042 -0.00027 0.00015 2.06182 R3 2.06050 0.00003 -0.00012 0.00022 0.00009 2.06060 R4 2.06136 0.00009 0.00013 0.00005 0.00019 2.06155 R5 2.79934 -0.00655 -0.00792 -0.00668 -0.01476 2.78458 R6 2.92282 -0.00090 0.00196 -0.00315 -0.00113 2.92169 R7 2.71681 -0.00022 -0.00015 -0.00026 -0.00041 2.71641 R8 2.76313 -0.00689 -0.00696 -0.00665 -0.01378 2.74935 R9 2.76770 -0.00607 -0.02502 0.01837 -0.00666 2.76104 R10 2.90303 -0.00161 0.00012 -0.00537 -0.00518 2.89785 R11 2.87920 -0.00067 -0.00112 -0.00048 -0.00160 2.87759 R12 2.77800 -0.00135 -0.00060 -0.00229 -0.00288 2.77512 R13 2.90550 0.00177 0.00340 0.00315 0.00676 2.91227 R14 2.06045 -0.00003 -0.00001 -0.00006 -0.00007 2.06038 R15 2.05803 -0.00013 -0.00005 -0.00024 -0.00028 2.05774 R16 2.05841 -0.00027 -0.00008 -0.00053 -0.00061 2.05779 R17 2.06078 0.00005 0.00001 0.00010 0.00011 2.06089 R18 2.06361 0.00093 0.00122 0.00076 0.00198 2.06559 R19 2.06124 0.00008 0.00010 0.00008 0.00018 2.06141 R20 2.06049 0.00009 -0.00012 0.00035 0.00023 2.06071 R21 1.82343 -0.00025 0.00008 -0.00045 -0.00038 1.82305 R22 2.05626 0.00168 0.00073 0.00300 0.00373 2.05998 R23 2.06611 -0.00037 -0.00129 0.00064 -0.00065 2.06546 R24 2.06771 0.00079 -0.00162 0.00367 0.00205 2.06976 R25 1.83223 -0.00073 -0.00025 -0.00078 -0.00104 1.83120 A1 1.93213 0.00034 -0.00200 0.00426 0.00226 1.93439 A2 1.92727 -0.00003 0.00020 -0.00033 -0.00012 1.92714 A3 1.91460 -0.00030 0.00094 -0.00292 -0.00198 1.91262 A4 1.90240 -0.00005 -0.00014 0.00060 0.00046 1.90286 A5 1.87985 -0.00002 0.00073 -0.00095 -0.00023 1.87963 A6 1.90680 0.00006 0.00029 -0.00070 -0.00041 1.90639 A7 1.95006 0.00211 0.00028 0.00651 0.00695 1.95701 A8 1.98136 0.00009 0.00366 0.00291 0.00660 1.98796 A9 1.83838 -0.00064 0.00035 0.00270 0.00290 1.84128 A10 1.80217 -0.00183 -0.00537 -0.00869 -0.01424 1.78792 A11 1.97736 -0.00226 -0.00406 -0.01909 -0.02308 1.95429 A12 1.91848 0.00257 0.00513 0.01549 0.02058 1.93906 A13 1.86501 0.00474 0.00743 0.00481 0.01258 1.87759 A14 2.02949 -0.00259 -0.01205 0.00366 -0.00778 2.02171 A15 2.07781 -0.00272 -0.01558 0.00097 -0.01409 2.06372 A16 1.80323 -0.00150 -0.00450 -0.00820 -0.01296 1.79027 A17 1.98601 -0.00014 -0.00540 0.00087 -0.00437 1.98165 A18 1.96402 0.00006 0.00062 -0.00296 -0.00236 1.96166 A19 1.96884 0.00160 0.00988 0.00354 0.01346 1.98230 A20 1.83584 0.00032 -0.00026 0.00285 0.00264 1.83849 A21 1.89973 -0.00028 0.00012 0.00361 0.00371 1.90344 A22 1.83918 -0.00081 -0.00181 -0.00201 -0.00378 1.83541 A23 1.90090 0.00053 0.00110 0.00198 0.00308 1.90398 A24 1.92651 -0.00061 -0.00073 -0.00742 -0.00818 1.91833 A25 1.93045 0.00011 0.00097 0.00610 0.00694 1.93738 A26 1.98170 0.00093 0.00009 0.00086 0.00100 1.98270 A27 1.88405 -0.00017 0.00039 0.00046 0.00085 1.88490 A28 1.84364 -0.00065 0.00025 0.00046 0.00072 1.84436 A29 1.90686 0.00001 0.00008 -0.00331 -0.00322 1.90363 A30 1.92876 0.00004 -0.00047 -0.00053 -0.00100 1.92776 A31 1.96962 0.00046 0.00038 0.00311 0.00358 1.97320 A32 1.93803 0.00027 -0.00038 0.00049 0.00002 1.93805 A33 1.87729 -0.00013 0.00012 -0.00034 -0.00022 1.87707 A34 1.95692 -0.00028 -0.00468 0.00405 -0.00063 1.95629 A35 1.91524 -0.00067 0.00207 -0.00600 -0.00394 1.91130 A36 1.92533 0.00015 0.00043 0.00047 0.00091 1.92624 A37 1.87935 0.00046 0.00161 0.00017 0.00176 1.88111 A38 1.88163 0.00019 0.00003 0.00157 0.00162 1.88325 A39 1.90401 0.00018 0.00061 -0.00021 0.00040 1.90441 A40 1.90099 -0.00078 -0.00160 -0.00206 -0.00366 1.89733 A41 1.94831 -0.00364 -0.00772 -0.01068 -0.01831 1.92999 A42 1.94060 -0.00223 -0.00614 -0.00361 -0.00965 1.93095 A43 1.97736 -0.00252 -0.01368 0.00287 -0.01056 1.96680 A44 1.84896 0.00290 0.01264 -0.00048 0.01209 1.86105 A45 1.87119 0.00313 0.00809 0.00473 0.01304 1.88423 A46 1.87062 0.00310 0.00820 0.00785 0.01629 1.88690 A47 1.86419 0.00010 -0.00075 0.00131 0.00056 1.86475 D1 -1.10362 0.00020 0.00181 -0.01307 -0.01131 -1.11493 D2 -3.13304 0.00104 0.00606 -0.00835 -0.00225 -3.13529 D3 1.05036 -0.00176 -0.00277 -0.03089 -0.03365 1.01672 D4 1.00482 0.00034 0.00045 -0.00973 -0.00932 0.99550 D5 -1.02460 0.00118 0.00471 -0.00501 -0.00027 -1.02487 D6 -3.12438 -0.00161 -0.00412 -0.02755 -0.03166 3.12714 D7 3.10735 0.00021 0.00156 -0.01268 -0.01117 3.09617 D8 1.07792 0.00105 0.00581 -0.00797 -0.00212 1.07580 D9 -1.02186 -0.00175 -0.00302 -0.03050 -0.03351 -1.05537 D10 -2.78506 -0.00094 -0.00607 -0.01660 -0.02249 -2.80755 D11 1.13000 0.00063 0.01911 -0.02635 -0.00744 1.12257 D12 -0.64938 -0.00085 -0.00485 -0.01505 -0.01977 -0.66915 D13 -3.01751 0.00072 0.02033 -0.02479 -0.00472 -3.02222 D14 1.42498 -0.00005 -0.00395 -0.01151 -0.01522 1.40976 D15 -0.94314 0.00152 0.02123 -0.02126 -0.00016 -0.94331 D16 2.45007 0.00019 -0.00276 0.00685 0.00397 2.45404 D17 -1.70973 0.00036 -0.00211 0.00903 0.00689 -1.70284 D18 0.35251 0.00024 -0.00219 0.00628 0.00406 0.35657 D19 0.33547 -0.00122 -0.00152 0.00303 0.00128 0.33675 D20 2.45886 -0.00106 -0.00088 0.00521 0.00420 2.46306 D21 -1.76209 -0.00118 -0.00096 0.00246 0.00137 -1.76072 D22 -1.77928 0.00119 0.00382 0.02268 0.02646 -1.75282 D23 0.34411 0.00136 0.00446 0.02485 0.02938 0.37349 D24 2.40634 0.00124 0.00438 0.02210 0.02655 2.43290 D25 -3.06951 0.00050 0.00915 0.02674 0.03590 -3.03361 D26 -0.93302 0.00132 0.00734 0.02525 0.03280 -0.90022 D27 1.07298 -0.00066 0.00148 0.01296 0.01422 1.08720 D28 0.69721 0.00134 0.00751 0.01937 0.02677 0.72398 D29 2.83804 0.00221 0.01360 0.01867 0.03215 2.87020 D30 -1.27382 0.00176 0.01001 0.02185 0.03176 -1.24206 D31 3.03996 -0.00008 -0.01604 0.03092 0.01502 3.05499 D32 -1.10239 0.00079 -0.00995 0.03022 0.02041 -1.08198 D33 1.06893 0.00035 -0.01355 0.03340 0.02002 1.08895 D34 2.73658 0.00122 -0.01643 0.03575 0.01866 2.75524 D35 -1.48593 0.00104 -0.00952 0.02583 0.01588 -1.47005 D36 0.62211 0.00165 -0.01232 0.03542 0.02255 0.64466 D37 0.46574 -0.00037 -0.00029 0.02281 0.02295 0.48869 D38 2.52641 -0.00055 0.00662 0.01289 0.02017 2.54658 D39 -1.64873 0.00006 0.00382 0.02248 0.02684 -1.62189 D40 -0.45656 0.00046 -0.00335 -0.01211 -0.01521 -0.47177 D41 1.61499 0.00043 -0.00265 -0.00508 -0.00760 1.60739 D42 -2.60268 0.00019 -0.00193 -0.00769 -0.00952 -2.61220 D43 -2.60879 0.00073 0.00085 -0.00975 -0.00877 -2.61756 D44 -0.53724 0.00070 0.00155 -0.00271 -0.00115 -0.53840 D45 1.52828 0.00045 0.00227 -0.00533 -0.00307 1.52520 D46 1.60609 0.00001 -0.00468 -0.01781 -0.02236 1.58372 D47 -2.60556 -0.00002 -0.00398 -0.01077 -0.01475 -2.62030 D48 -0.54004 -0.00027 -0.00327 -0.01338 -0.01667 -0.55670 D49 1.11406 0.00045 -0.00357 0.02600 0.02244 1.13650 D50 -3.08152 0.00040 -0.00320 0.02479 0.02161 -3.05991 D51 -0.98327 0.00030 -0.00083 0.02099 0.02018 -0.96309 D52 -3.12208 -0.00046 -0.00636 0.01849 0.01209 -3.10999 D53 -1.03447 -0.00051 -0.00599 0.01727 0.01126 -1.02321 D54 1.06377 -0.00061 -0.00362 0.01348 0.00983 1.07360 D55 -1.09145 0.00070 -0.00053 0.02639 0.02587 -1.06558 D56 0.99615 0.00065 -0.00016 0.02518 0.02505 1.02120 D57 3.09440 0.00054 0.00221 0.02138 0.02361 3.11801 D58 -1.34119 -0.00006 0.00154 0.02779 0.02919 -1.31201 D59 2.99111 0.00150 0.00668 0.03721 0.04402 3.03513 D60 0.87693 -0.00042 -0.00497 0.02954 0.02459 0.90152 D61 0.07049 0.00045 0.00315 0.00571 0.00889 0.07938 D62 -2.01185 0.00061 0.00268 0.00772 0.01037 -2.00148 D63 2.16196 0.00026 0.00254 0.00562 0.00813 2.17009 D64 -1.98119 0.00022 0.00240 0.00142 0.00388 -1.97731 D65 2.21965 0.00038 0.00193 0.00343 0.00536 2.22501 D66 0.11028 0.00003 0.00178 0.00134 0.00312 0.11340 D67 2.18091 -0.00031 0.00110 -0.00431 -0.00314 2.17777 D68 0.09857 -0.00015 0.00063 -0.00230 -0.00167 0.09690 D69 -2.01080 -0.00050 0.00049 -0.00439 -0.00391 -2.01471 Item Value Threshold Converged? Maximum Force 0.006890 0.000450 NO RMS Force 0.001489 0.000300 NO Maximum Displacement 0.134831 0.001800 NO RMS Displacement 0.028007 0.001200 NO Predicted change in Energy=-7.304176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040471 0.009139 0.014239 2 6 0 -0.021737 -0.002169 1.535075 3 7 0 1.349217 0.039884 2.073613 4 6 0 1.295058 -0.427761 3.450237 5 6 0 0.325325 -1.612441 3.362485 6 6 0 -0.584954 -1.299888 2.158862 7 1 0 -1.624066 -1.137201 2.440933 8 1 0 -0.565008 -2.112202 1.431467 9 1 0 0.894270 -2.527330 3.195006 10 1 0 -0.215225 -1.719578 4.301662 11 6 0 2.657596 -0.796967 4.021173 12 1 0 3.317935 0.070300 4.102326 13 1 0 2.532521 -1.215104 5.020913 14 1 0 3.148711 -1.533833 3.384787 15 8 0 0.646486 0.539678 4.344662 16 1 0 1.259233 1.265876 4.511562 17 6 0 2.109660 1.253670 1.785159 18 1 0 2.915920 1.381497 2.507597 19 1 0 2.579388 1.189019 0.800371 20 1 0 1.489520 2.156175 1.808010 21 8 0 -0.792894 1.142339 1.937211 22 1 0 -0.711779 1.211200 2.900380 23 1 0 0.372504 0.942266 -0.371975 24 1 0 0.539420 -0.826129 -0.379550 25 1 0 -1.069489 -0.069517 -0.339392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520994 0.000000 3 N 2.484593 1.473536 0.000000 4 C 3.712224 2.362821 1.454894 0.000000 5 C 3.738192 2.460255 2.332321 1.533476 0.000000 6 C 2.570880 1.546091 2.354416 2.441865 1.541106 7 H 3.116202 2.162483 3.218830 3.169115 2.207994 8 H 2.604565 2.181310 2.950946 3.220655 2.184327 9 H 4.174290 3.157669 2.838148 2.152665 1.090307 10 H 4.626122 3.262044 3.241510 2.162099 1.088911 11 C 4.897438 3.740483 2.491016 1.522758 2.557021 12 H 5.291039 4.213008 2.827092 2.182960 3.512078 13 H 5.760716 4.488486 3.414934 2.149010 2.789260 14 H 4.890015 3.977332 2.726525 2.159562 2.824568 15 O 4.416553 2.938349 2.429256 1.468530 2.387348 16 H 4.847117 3.479698 2.730339 1.999025 3.236861 17 C 3.050915 2.486469 1.461081 2.502653 3.726446 18 H 4.103711 3.389713 2.107801 2.605605 4.050392 19 H 2.978890 2.953738 2.110682 3.359356 4.415134 20 H 3.188769 2.648932 2.137503 3.067809 4.239600 21 O 2.355442 1.437462 2.413018 3.018941 3.297064 22 H 3.197720 1.952557 2.510624 2.648761 3.043366 23 H 1.091071 2.164307 2.783732 4.163818 4.524925 24 H 1.090420 2.158610 2.724658 3.923895 3.829745 25 H 1.090926 2.148475 3.418290 4.481150 4.246176 6 7 8 9 10 6 C 0.000000 7 H 1.088938 0.000000 8 H 1.090575 1.758196 0.000000 9 H 2.183646 2.973735 2.326347 0.000000 10 H 2.214595 2.405475 2.917965 1.762989 0.000000 11 C 3.772965 4.576631 4.338387 2.605001 3.030345 12 H 4.570231 5.351790 5.193655 3.666752 3.965680 13 H 4.232868 4.892809 4.825307 2.782039 2.884775 14 H 3.936735 4.881350 4.235762 2.470943 3.491594 15 O 3.110976 3.404631 4.121515 3.284760 2.418395 16 H 3.939464 4.286689 4.922017 4.031741 3.336319 17 C 3.731120 4.481854 4.313704 4.214357 4.536307 18 H 4.423523 5.192278 5.047855 4.454046 4.758088 19 H 4.248908 5.076590 4.602561 4.731295 5.341240 20 H 4.046099 4.576170 4.752042 4.920701 4.913850 21 O 2.461065 2.478081 3.301476 4.230253 3.756980 22 H 2.621355 2.560927 3.636516 4.079560 3.286278 23 H 3.514131 4.027769 3.668937 5.003368 5.410519 24 H 2.816416 3.568271 2.480630 3.974601 4.825089 25 H 2.826634 3.029473 2.750091 4.731718 4.999185 11 12 13 14 15 11 C 0.000000 12 H 1.093062 0.000000 13 H 1.090854 1.764352 0.000000 14 H 1.090483 1.765430 1.777128 0.000000 15 O 2.436355 2.723175 2.663401 3.388501 0.000000 16 H 2.539926 2.415602 2.834778 3.560636 0.964716 17 C 3.083035 2.868720 4.091914 3.377663 3.033433 18 H 2.665210 2.103334 3.634018 3.053326 3.038716 19 H 3.784683 3.563691 4.857466 3.797007 4.088979 20 H 3.870858 3.599704 4.772433 4.342269 3.123839 21 O 4.473219 4.768218 5.111275 4.979320 2.868943 22 H 4.079412 4.357170 4.572647 4.761643 2.093270 23 H 5.248459 5.427270 6.197028 5.286932 4.741709 24 H 4.884044 5.348920 5.769640 4.634596 4.918848 25 H 5.782290 6.244830 6.558941 5.814374 5.025539 16 17 18 19 20 16 H 0.000000 17 C 2.855985 0.000000 18 H 2.602664 1.090096 0.000000 19 H 3.939754 1.092992 1.750692 0.000000 20 H 2.855672 1.095268 1.767531 1.771593 0.000000 21 O 3.294506 2.908666 3.760032 3.559055 2.500794 22 H 2.546328 3.034146 3.652873 3.904140 2.632863 23 H 4.973927 2.787097 3.867017 2.511099 2.733795 24 H 5.368202 3.387799 4.342462 3.100726 3.818670 25 H 5.544184 4.046175 5.108255 4.024584 4.014171 21 22 23 24 25 21 O 0.000000 22 H 0.969028 0.000000 23 H 2.594325 3.457788 0.000000 24 H 3.319233 4.058836 1.776271 0.000000 25 H 2.593843 3.502044 1.761849 1.778388 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449475 -0.253859 -0.761512 2 6 0 1.189151 0.161619 -0.018288 3 7 0 0.008137 -0.601877 -0.458272 4 6 0 -1.173298 0.146624 -0.057431 5 6 0 -0.778851 1.592357 -0.382724 6 6 0 0.758725 1.622798 -0.283030 7 1 0 1.121120 2.252916 0.527777 8 1 0 1.203954 1.989476 -1.208596 9 1 0 -1.109806 1.833525 -1.393208 10 1 0 -1.273958 2.275662 0.305527 11 6 0 -2.447651 -0.308814 -0.755565 12 1 0 -2.723308 -1.330633 -0.482281 13 1 0 -3.272581 0.346007 -0.471558 14 1 0 -2.320524 -0.274041 -1.838055 15 8 0 -1.386491 0.119650 1.395291 16 1 0 -1.731081 -0.747154 1.641435 17 6 0 0.041427 -2.037511 -0.188823 18 1 0 -0.968227 -2.448252 -0.174654 19 1 0 0.582727 -2.565146 -0.978271 20 1 0 0.516803 -2.276787 0.768453 21 8 0 1.477429 -0.048723 1.374173 22 1 0 0.654734 0.115561 1.859146 23 1 0 2.703474 -1.292476 -0.544268 24 1 0 2.312104 -0.139014 -1.837131 25 1 0 3.286240 0.366794 -0.437889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9427086 1.2157426 1.0642463 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 630.2190318783 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.80D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 -0.003742 0.001109 -0.000060 Ang= -0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.133379556 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157155 0.000285826 0.000276211 2 6 0.002841331 0.000192104 -0.000336354 3 7 -0.001225528 0.000311633 0.002617799 4 6 0.000873848 0.000495679 -0.003115349 5 6 -0.000262743 0.000280432 0.000489638 6 6 -0.000144229 0.000187515 -0.000369592 7 1 -0.000165944 -0.000170270 0.000192119 8 1 0.000150027 0.000081295 -0.000074445 9 1 -0.000133292 0.000058522 0.000014187 10 1 -0.000285859 -0.000135614 0.000118129 11 6 -0.000096778 0.000316031 0.000142115 12 1 -0.000220094 -0.000021538 0.000445581 13 1 -0.000020608 -0.000191428 0.000017828 14 1 -0.000067575 0.000057361 -0.000060867 15 8 0.000091522 -0.000062709 0.001112854 16 1 0.000290529 0.000039443 -0.000018533 17 6 0.000948657 0.000956883 -0.001222000 18 1 0.000226154 -0.001028193 -0.000207494 19 1 -0.000896955 -0.000368627 0.000200763 20 1 -0.000469381 -0.000478274 0.000547523 21 8 -0.000798095 0.000129528 -0.001052952 22 1 -0.000097616 -0.000652595 0.000155329 23 1 -0.000272343 0.000005372 0.000138109 24 1 -0.000016227 -0.000086124 -0.000020045 25 1 -0.000091647 -0.000202252 0.000009448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115349 RMS 0.000718716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995973 RMS 0.000341521 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.73D-04 DEPred=-7.30D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.4853D-01 5.1151D-01 Trust test= 1.06D+00 RLast= 1.71D-01 DXMaxT set to 5.12D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00478 0.00510 0.00787 0.00993 Eigenvalues --- 0.01231 0.01547 0.02115 0.02820 0.03412 Eigenvalues --- 0.04710 0.05004 0.05190 0.05504 0.05559 Eigenvalues --- 0.05635 0.05673 0.05769 0.05824 0.06768 Eigenvalues --- 0.06932 0.07132 0.07240 0.07611 0.07862 Eigenvalues --- 0.08694 0.09542 0.10048 0.12381 0.14065 Eigenvalues --- 0.15490 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16285 0.17200 0.17993 0.19359 0.26027 Eigenvalues --- 0.26791 0.28349 0.30292 0.30475 0.34233 Eigenvalues --- 0.34557 0.34667 0.34689 0.34718 0.34750 Eigenvalues --- 0.34776 0.34786 0.34807 0.34807 0.34812 Eigenvalues --- 0.34899 0.34928 0.35187 0.35992 0.36715 Eigenvalues --- 0.39959 0.44216 0.53622 0.54404 RFO step: Lambda=-3.79450043D-04 EMin= 3.06520243D-03 Quartic linear search produced a step of -0.00085. Iteration 1 RMS(Cart)= 0.01948026 RMS(Int)= 0.00024824 Iteration 2 RMS(Cart)= 0.00027525 RMS(Int)= 0.00002271 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87426 -0.00040 -0.00000 -0.00120 -0.00120 2.87306 R2 2.06182 -0.00015 -0.00000 -0.00040 -0.00040 2.06143 R3 2.06060 0.00007 -0.00000 0.00021 0.00021 2.06080 R4 2.06155 0.00010 -0.00000 0.00033 0.00033 2.06188 R5 2.78458 -0.00055 0.00001 -0.00546 -0.00543 2.77915 R6 2.92169 -0.00022 0.00000 -0.00161 -0.00160 2.92009 R7 2.71641 -0.00019 0.00000 -0.00056 -0.00056 2.71585 R8 2.74935 -0.00098 0.00001 -0.00596 -0.00593 2.74342 R9 2.76104 -0.00073 0.00001 -0.00317 -0.00317 2.75788 R10 2.89785 0.00024 0.00000 0.00081 0.00079 2.89864 R11 2.87759 -0.00020 0.00000 -0.00101 -0.00101 2.87659 R12 2.77512 0.00048 0.00000 0.00073 0.00073 2.77585 R13 2.91227 -0.00020 -0.00001 0.00171 0.00168 2.91395 R14 2.06038 -0.00012 0.00000 -0.00037 -0.00037 2.06001 R15 2.05774 0.00026 0.00000 0.00069 0.00069 2.05843 R16 2.05779 0.00018 0.00000 0.00040 0.00040 2.05819 R17 2.06089 -0.00001 -0.00000 -0.00001 -0.00001 2.06088 R18 2.06559 -0.00012 -0.00000 0.00009 0.00008 2.06567 R19 2.06141 0.00009 -0.00000 0.00031 0.00031 2.06172 R20 2.06071 -0.00003 -0.00000 -0.00005 -0.00005 2.06066 R21 1.82305 0.00021 0.00000 0.00031 0.00031 1.82336 R22 2.05998 -0.00009 -0.00000 0.00054 0.00054 2.06052 R23 2.06546 -0.00054 0.00000 -0.00172 -0.00172 2.06374 R24 2.06976 -0.00012 -0.00000 0.00009 0.00008 2.06984 R25 1.83120 0.00010 0.00000 -0.00004 -0.00004 1.83116 A1 1.93439 -0.00008 -0.00000 0.00029 0.00029 1.93468 A2 1.92714 0.00004 0.00000 0.00037 0.00037 1.92751 A3 1.91262 -0.00009 0.00000 -0.00149 -0.00149 1.91113 A4 1.90286 0.00013 -0.00000 0.00187 0.00186 1.90472 A5 1.87963 0.00005 0.00000 -0.00001 -0.00001 1.87962 A6 1.90639 -0.00005 0.00000 -0.00104 -0.00104 1.90535 A7 1.95701 0.00020 -0.00001 0.00367 0.00366 1.96067 A8 1.98796 -0.00006 -0.00001 -0.00101 -0.00100 1.98696 A9 1.84128 -0.00036 -0.00000 -0.00319 -0.00320 1.83808 A10 1.78792 -0.00013 0.00001 -0.00379 -0.00378 1.78414 A11 1.95429 0.00060 0.00002 0.00487 0.00489 1.95917 A12 1.93906 -0.00020 -0.00002 -0.00015 -0.00017 1.93889 A13 1.87759 0.00058 -0.00001 0.01118 0.01111 1.88870 A14 2.02171 -0.00024 0.00001 0.00227 0.00217 2.02388 A15 2.06372 0.00004 0.00001 0.00354 0.00346 2.06718 A16 1.79027 -0.00024 0.00001 -0.00072 -0.00076 1.78951 A17 1.98165 0.00045 0.00000 0.00219 0.00220 1.98385 A18 1.96166 0.00037 0.00000 0.00488 0.00491 1.96656 A19 1.98230 -0.00001 -0.00001 0.00092 0.00093 1.98322 A20 1.83849 0.00018 -0.00000 -0.00046 -0.00046 1.83802 A21 1.90344 -0.00072 -0.00000 -0.00639 -0.00641 1.89703 A22 1.83541 0.00004 0.00000 0.00285 0.00274 1.83815 A23 1.90398 -0.00010 -0.00000 -0.00121 -0.00120 1.90278 A24 1.91833 0.00023 0.00001 0.00105 0.00111 1.91944 A25 1.93738 -0.00023 -0.00001 -0.00183 -0.00179 1.93559 A26 1.98270 0.00007 -0.00000 0.00008 0.00009 1.98280 A27 1.88490 -0.00000 -0.00000 -0.00091 -0.00092 1.88398 A28 1.84436 -0.00006 -0.00000 0.00083 0.00076 1.84513 A29 1.90363 0.00012 0.00000 0.00081 0.00081 1.90445 A30 1.92776 -0.00002 0.00000 -0.00115 -0.00112 1.92664 A31 1.97320 0.00006 -0.00000 -0.00081 -0.00079 1.97241 A32 1.93805 -0.00012 -0.00000 -0.00006 -0.00004 1.93801 A33 1.87707 0.00002 0.00000 0.00035 0.00034 1.87741 A34 1.95629 0.00007 0.00000 0.00056 0.00056 1.95685 A35 1.91130 -0.00004 0.00000 -0.00173 -0.00173 1.90957 A36 1.92624 -0.00010 -0.00000 -0.00003 -0.00003 1.92621 A37 1.88111 -0.00010 -0.00000 -0.00097 -0.00098 1.88013 A38 1.88325 0.00015 -0.00000 0.00254 0.00254 1.88579 A39 1.90441 0.00001 -0.00000 -0.00036 -0.00036 1.90406 A40 1.89733 -0.00035 0.00000 -0.00301 -0.00300 1.89432 A41 1.92999 -0.00067 0.00002 -0.00801 -0.00802 1.92197 A42 1.93095 -0.00069 0.00001 -0.00692 -0.00694 1.92401 A43 1.96680 -0.00071 0.00001 -0.00659 -0.00661 1.96019 A44 1.86105 0.00058 -0.00001 0.00578 0.00574 1.86679 A45 1.88423 0.00091 -0.00001 0.00938 0.00935 1.89358 A46 1.88690 0.00071 -0.00001 0.00769 0.00766 1.89456 A47 1.86475 -0.00086 -0.00000 -0.00533 -0.00533 1.85942 D1 -1.11493 -0.00037 0.00001 -0.02204 -0.02202 -1.13695 D2 -3.13529 -0.00030 0.00000 -0.01903 -0.01903 3.12886 D3 1.01672 0.00025 0.00003 -0.01601 -0.01599 1.00073 D4 0.99550 -0.00024 0.00001 -0.01925 -0.01924 0.97626 D5 -1.02487 -0.00016 0.00000 -0.01625 -0.01625 -1.04112 D6 3.12714 0.00038 0.00003 -0.01323 -0.01320 3.11394 D7 3.09617 -0.00033 0.00001 -0.02126 -0.02125 3.07492 D8 1.07580 -0.00026 0.00000 -0.01826 -0.01826 1.05754 D9 -1.05537 0.00029 0.00003 -0.01524 -0.01522 -1.07059 D10 -2.80755 0.00004 0.00002 0.00353 0.00358 -2.80397 D11 1.12257 -0.00038 0.00001 -0.01485 -0.01485 1.10771 D12 -0.66915 -0.00001 0.00002 0.00187 0.00192 -0.66723 D13 -3.02222 -0.00043 0.00000 -0.01651 -0.01651 -3.03873 D14 1.40976 -0.00005 0.00001 0.00180 0.00183 1.41159 D15 -0.94331 -0.00046 0.00000 -0.01658 -0.01661 -0.95991 D16 2.45404 0.00003 -0.00000 0.00997 0.00998 2.46401 D17 -1.70284 0.00013 -0.00001 0.00993 0.00992 -1.69291 D18 0.35657 0.00022 -0.00000 0.01017 0.01018 0.36674 D19 0.33675 -0.00009 -0.00000 0.00853 0.00852 0.34528 D20 2.46306 0.00001 -0.00000 0.00849 0.00847 2.47153 D21 -1.76072 0.00010 -0.00000 0.00873 0.00873 -1.75199 D22 -1.75282 -0.00062 -0.00002 0.00505 0.00503 -1.74779 D23 0.37349 -0.00052 -0.00002 0.00501 0.00498 0.37847 D24 2.43290 -0.00043 -0.00002 0.00525 0.00523 2.43813 D25 -3.03361 -0.00054 -0.00003 -0.01923 -0.01925 -3.05287 D26 -0.90022 -0.00018 -0.00003 -0.01398 -0.01401 -0.91423 D27 1.08720 -0.00011 -0.00001 -0.01583 -0.01585 1.07135 D28 0.72398 -0.00019 -0.00002 -0.01435 -0.01441 0.70957 D29 2.87020 -0.00011 -0.00003 -0.01251 -0.01257 2.85763 D30 -1.24206 -0.00042 -0.00003 -0.01544 -0.01550 -1.25755 D31 3.05499 0.00010 -0.00001 0.00402 0.00402 3.05901 D32 -1.08198 0.00017 -0.00002 0.00586 0.00586 -1.07612 D33 1.08895 -0.00014 -0.00002 0.00292 0.00294 1.09189 D34 2.75524 0.00100 -0.00002 0.04896 0.04893 2.80417 D35 -1.47005 0.00086 -0.00001 0.04679 0.04678 -1.42327 D36 0.64466 0.00079 -0.00002 0.04716 0.04713 0.69179 D37 0.48869 0.00031 -0.00002 0.02512 0.02510 0.51380 D38 2.54658 0.00018 -0.00002 0.02295 0.02295 2.56953 D39 -1.62189 0.00011 -0.00002 0.02332 0.02330 -1.59859 D40 -0.47177 0.00034 0.00001 0.02302 0.02301 -0.44876 D41 1.60739 0.00004 0.00001 0.02182 0.02181 1.62919 D42 -2.61220 0.00011 0.00001 0.02062 0.02062 -2.59158 D43 -2.61756 -0.00004 0.00001 0.02032 0.02032 -2.59724 D44 -0.53840 -0.00035 0.00000 0.01912 0.01911 -0.51929 D45 1.52520 -0.00028 0.00000 0.01792 0.01792 1.54312 D46 1.58372 0.00072 0.00002 0.02795 0.02795 1.61168 D47 -2.62030 0.00042 0.00001 0.02675 0.02675 -2.59355 D48 -0.55670 0.00049 0.00001 0.02554 0.02556 -0.53114 D49 1.13650 0.00033 -0.00002 0.03414 0.03414 1.17064 D50 -3.05991 0.00023 -0.00002 0.03212 0.03212 -3.02779 D51 -0.96309 0.00015 -0.00002 0.03056 0.03056 -0.93253 D52 -3.10999 0.00033 -0.00001 0.03540 0.03538 -3.07462 D53 -1.02321 0.00023 -0.00001 0.03338 0.03335 -0.98986 D54 1.07360 0.00015 -0.00001 0.03182 0.03180 1.10540 D55 -1.06558 0.00007 -0.00002 0.03112 0.03110 -1.03448 D56 1.02120 -0.00004 -0.00002 0.02910 0.02908 1.05028 D57 3.11801 -0.00011 -0.00002 0.02754 0.02752 -3.13765 D58 -1.31201 -0.00015 -0.00002 0.00169 0.00165 -1.31035 D59 3.03513 -0.00014 -0.00004 0.00059 0.00058 3.03571 D60 0.90152 0.00016 -0.00002 0.00323 0.00320 0.90472 D61 0.07938 -0.00018 -0.00001 -0.01929 -0.01933 0.06005 D62 -2.00148 -0.00032 -0.00001 -0.02036 -0.02038 -2.02186 D63 2.17009 -0.00031 -0.00001 -0.02021 -0.02024 2.14986 D64 -1.97731 0.00003 -0.00000 -0.01856 -0.01858 -1.99589 D65 2.22501 -0.00011 -0.00000 -0.01963 -0.01962 2.20539 D66 0.11340 -0.00010 -0.00000 -0.01948 -0.01948 0.09392 D67 2.17777 0.00016 0.00000 -0.01606 -0.01609 2.16168 D68 0.09690 0.00002 0.00000 -0.01713 -0.01713 0.07977 D69 -2.01471 0.00004 0.00000 -0.01697 -0.01699 -2.03170 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.064374 0.001800 NO RMS Displacement 0.019480 0.001200 NO Predicted change in Energy=-1.962380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035483 0.010781 0.013191 2 6 0 -0.022245 0.000904 1.533460 3 7 0 1.341972 0.046780 2.080867 4 6 0 1.295805 -0.421362 3.454295 5 6 0 0.317584 -1.599946 3.371483 6 6 0 -0.580466 -1.299242 2.154586 7 1 0 -1.624748 -1.146322 2.423540 8 1 0 -0.543037 -2.113177 1.429701 9 1 0 0.882030 -2.520215 3.220328 10 1 0 -0.232456 -1.693452 4.307019 11 6 0 2.658861 -0.798165 4.017559 12 1 0 3.312891 0.070650 4.128403 13 1 0 2.532163 -1.246526 5.004087 14 1 0 3.155858 -1.513668 3.361705 15 8 0 0.662576 0.545313 4.361094 16 1 0 1.283191 1.266182 4.522905 17 6 0 2.109823 1.251489 1.782631 18 1 0 2.938213 1.351654 2.484533 19 1 0 2.545323 1.184180 0.783403 20 1 0 1.497894 2.158372 1.835682 21 8 0 -0.805268 1.139867 1.927270 22 1 0 -0.741361 1.198118 2.892412 23 1 0 0.355760 0.953255 -0.372356 24 1 0 0.563942 -0.811871 -0.378206 25 1 0 -1.061678 -0.092676 -0.342780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520359 0.000000 3 N 2.484745 1.470661 0.000000 4 C 3.714872 2.367524 1.451756 0.000000 5 C 3.741286 2.461002 2.329542 1.533895 0.000000 6 C 2.568801 1.545247 2.347973 2.445467 1.541997 7 H 3.110375 2.162495 3.215951 3.180826 2.208399 8 H 2.602942 2.179754 2.939845 3.215985 2.185084 9 H 4.187302 3.165324 2.845941 2.152007 1.090111 10 H 4.623869 3.256940 3.234654 2.163546 1.089273 11 C 4.893756 3.741335 2.489760 1.522225 2.557703 12 H 5.305673 4.226313 2.842094 2.182919 3.512219 13 H 5.751753 4.486237 3.410925 2.147401 2.773925 14 H 4.870436 3.966956 2.713987 2.159052 2.839601 15 O 4.435906 2.959877 2.430956 1.468918 2.387569 16 H 4.863379 3.498839 2.730192 1.997471 3.236180 17 C 3.045096 2.484303 1.459406 2.501104 3.723876 18 H 4.092473 3.390187 2.100863 2.604137 4.045530 19 H 2.937797 2.924915 2.103603 3.357488 4.405943 20 H 3.207003 2.656469 2.131490 3.052176 4.228093 21 O 2.351829 1.437166 2.414347 3.030470 3.294408 22 H 3.193422 1.948640 2.514848 2.662418 3.029858 23 H 1.090860 2.163792 2.795106 4.173310 4.531735 24 H 1.090531 2.158399 2.718392 3.921249 3.839521 25 H 1.091098 2.146964 3.416291 4.481466 4.239101 6 7 8 9 10 6 C 0.000000 7 H 1.089149 0.000000 8 H 1.090572 1.758585 0.000000 9 H 2.182997 2.967556 2.324402 0.000000 10 H 2.215735 2.405270 2.924310 1.762531 0.000000 11 C 3.770277 4.583821 4.321854 2.599646 3.040566 12 H 4.575018 5.363568 5.188475 3.666915 3.964019 13 H 4.220295 4.893789 4.794181 2.743541 2.885960 14 H 3.932331 4.885620 4.215907 2.490666 3.522302 15 O 3.133084 3.442033 4.136923 3.278257 2.411653 16 H 3.957721 4.322455 4.931844 4.024232 3.332150 17 C 3.725887 4.484115 4.299210 4.219028 4.531168 18 H 4.417829 5.202328 5.023626 4.445295 4.758914 19 H 4.221147 5.050819 4.563795 4.735788 5.330355 20 H 4.046773 4.584481 4.751458 4.917897 4.892664 21 O 2.459972 2.478808 3.301307 4.232632 3.744197 22 H 2.609039 2.548845 3.625400 4.070495 3.259029 23 H 3.512221 4.018416 3.668548 5.024871 5.408106 24 H 2.821743 3.570994 2.487434 3.996132 4.833505 25 H 2.814996 3.013261 2.737353 4.729343 4.987055 11 12 13 14 15 11 C 0.000000 12 H 1.093106 0.000000 13 H 1.091016 1.763891 0.000000 14 H 1.090457 1.767074 1.777014 0.000000 15 O 2.430659 2.702521 2.668235 3.384470 0.000000 16 H 2.531674 2.388433 2.846958 3.547230 0.964883 17 C 3.081790 2.888668 4.098320 3.351680 3.040013 18 H 2.655170 2.117466 3.641918 3.004475 3.057808 19 H 3.795043 3.608065 4.870593 3.781373 4.093013 20 H 3.853511 3.592961 4.764644 4.308303 3.110855 21 O 4.486142 4.790349 5.128364 4.978893 2.903715 22 H 4.100319 4.385866 4.599066 4.770989 2.134062 23 H 5.257671 5.457147 6.203378 5.279155 4.760893 24 H 4.869459 5.352111 5.747338 4.604073 4.930785 25 H 5.775178 6.257396 6.544925 5.790513 5.050397 16 17 18 19 20 16 H 0.000000 17 C 2.862279 0.000000 18 H 2.627045 1.090380 0.000000 19 H 3.947604 1.092083 1.753925 0.000000 20 H 2.839589 1.095313 1.773787 1.775796 0.000000 21 O 3.333908 2.920811 3.790652 3.540742 2.519979 22 H 2.600375 3.060019 3.705294 3.905177 2.655754 23 H 4.992158 2.794575 3.871641 2.486623 2.762646 24 H 5.371827 3.363989 4.302706 3.042930 3.820460 25 H 5.569542 4.047539 5.106752 3.988622 4.045284 21 22 23 24 25 21 O 0.000000 22 H 0.969008 0.000000 23 H 2.582845 3.452875 0.000000 24 H 3.316509 4.054728 1.777369 0.000000 25 H 2.595772 3.497888 1.761810 1.777958 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449718 -0.265231 -0.758803 2 6 0 1.192035 0.159109 -0.017413 3 7 0 0.008139 -0.602062 -0.443854 4 6 0 -1.175117 0.144741 -0.056832 5 6 0 -0.776869 1.590306 -0.380211 6 6 0 0.762754 1.616609 -0.298840 7 1 0 1.136090 2.258570 0.497874 8 1 0 1.198397 1.966923 -1.235239 9 1 0 -1.117405 1.836084 -1.386179 10 1 0 -1.262154 2.274344 0.314848 11 6 0 -2.443818 -0.311298 -0.763653 12 1 0 -2.741807 -1.319604 -0.464647 13 1 0 -3.262067 0.365144 -0.512235 14 1 0 -2.298011 -0.308607 -1.844314 15 8 0 -1.409921 0.122188 1.393023 16 1 0 -1.756944 -0.745252 1.634109 17 6 0 0.041806 -2.036910 -0.179386 18 1 0 -0.968220 -2.446912 -0.205357 19 1 0 0.614166 -2.550622 -0.954724 20 1 0 0.486463 -2.269974 0.794099 21 8 0 1.489614 -0.032569 1.375481 22 1 0 0.672035 0.155156 1.860560 23 1 0 2.715048 -1.294973 -0.515481 24 1 0 2.304220 -0.178640 -1.836110 25 1 0 3.282625 0.371898 -0.457426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9462086 1.2110892 1.0615109 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 629.9763948073 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.79D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.003144 0.000897 0.000255 Ang= 0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.133630401 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070507 -0.000085966 -0.000122425 2 6 0.002268628 -0.001137889 -0.000087247 3 7 -0.000196800 0.000455537 0.001193381 4 6 -0.000646182 0.000494129 -0.001918325 5 6 -0.000308370 -0.000418089 0.000163924 6 6 -0.000558497 0.000019299 0.000240373 7 1 -0.000153269 -0.000282091 0.000076294 8 1 0.000162094 0.000039235 -0.000005294 9 1 -0.000140746 -0.000210074 0.000066305 10 1 -0.000094086 0.000035293 -0.000098929 11 6 0.000170521 -0.000331076 0.000054385 12 1 -0.000142067 -0.000051259 0.000225393 13 1 0.000081727 -0.000004422 -0.000033985 14 1 0.000112231 -0.000016826 -0.000002503 15 8 -0.000297963 0.000320100 0.000169994 16 1 -0.000154721 0.000132112 -0.000033038 17 6 0.000272634 -0.000068542 -0.000049455 18 1 0.000162896 -0.000164138 -0.000808178 19 1 -0.000446003 0.000579088 -0.000029722 20 1 0.000476339 0.000246693 0.000248512 21 8 -0.000128818 0.000093336 0.000657614 22 1 -0.000238092 0.000419369 0.000124114 23 1 -0.000163927 0.000021310 0.000026627 24 1 -0.000001959 0.000005081 -0.000068462 25 1 0.000034938 -0.000090210 0.000010645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268628 RMS 0.000466185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876452 RMS 0.000295824 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.51D-04 DEPred=-1.96D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.6026D-01 5.3659D-01 Trust test= 1.28D+00 RLast= 1.79D-01 DXMaxT set to 5.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00242 0.00376 0.00507 0.00772 0.00969 Eigenvalues --- 0.01047 0.01277 0.02251 0.02841 0.03437 Eigenvalues --- 0.04713 0.05001 0.05195 0.05508 0.05547 Eigenvalues --- 0.05653 0.05670 0.05792 0.05838 0.06834 Eigenvalues --- 0.06939 0.07149 0.07248 0.07671 0.07943 Eigenvalues --- 0.08672 0.09566 0.10060 0.12469 0.14008 Eigenvalues --- 0.15951 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16230 Eigenvalues --- 0.16960 0.17398 0.19397 0.23383 0.26030 Eigenvalues --- 0.26897 0.29258 0.30431 0.30845 0.34139 Eigenvalues --- 0.34302 0.34585 0.34681 0.34700 0.34750 Eigenvalues --- 0.34779 0.34784 0.34807 0.34807 0.34889 Eigenvalues --- 0.34913 0.35033 0.35188 0.35880 0.36836 Eigenvalues --- 0.40369 0.44623 0.53646 0.54409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.80101340D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.66584 -1.66584 Iteration 1 RMS(Cart)= 0.03527857 RMS(Int)= 0.00112790 Iteration 2 RMS(Cart)= 0.00119035 RMS(Int)= 0.00005762 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00005761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87306 0.00015 -0.00200 0.00178 -0.00022 2.87284 R2 2.06143 -0.00005 -0.00066 0.00003 -0.00064 2.06079 R3 2.06080 0.00002 0.00035 -0.00001 0.00034 2.06114 R4 2.06188 -0.00003 0.00054 -0.00031 0.00024 2.06211 R5 2.77915 -0.00078 -0.00905 -0.00276 -0.01175 2.76740 R6 2.92009 0.00034 -0.00266 0.00227 -0.00038 2.91971 R7 2.71585 0.00082 -0.00093 0.00342 0.00249 2.71834 R8 2.74342 -0.00062 -0.00988 -0.00142 -0.01126 2.73216 R9 2.75788 0.00086 -0.00527 0.00639 0.00112 2.75899 R10 2.89864 0.00056 0.00132 0.00159 0.00286 2.90151 R11 2.87659 0.00039 -0.00168 0.00235 0.00068 2.87726 R12 2.77585 0.00058 0.00122 0.00132 0.00254 2.77839 R13 2.91395 -0.00075 0.00281 -0.00333 -0.00058 2.91337 R14 2.06001 0.00009 -0.00062 0.00064 0.00002 2.06003 R15 2.05843 -0.00004 0.00114 -0.00069 0.00045 2.05888 R16 2.05819 0.00013 0.00067 0.00015 0.00082 2.05901 R17 2.06088 -0.00002 -0.00001 -0.00007 -0.00007 2.06081 R18 2.06567 -0.00010 0.00014 -0.00017 -0.00003 2.06565 R19 2.06172 -0.00004 0.00051 -0.00034 0.00017 2.06189 R20 2.06066 0.00006 -0.00008 0.00038 0.00030 2.06096 R21 1.82336 -0.00000 0.00052 -0.00033 0.00020 1.82356 R22 2.06052 -0.00041 0.00089 -0.00131 -0.00042 2.06010 R23 2.06374 -0.00018 -0.00286 0.00031 -0.00255 2.06119 R24 2.06984 -0.00005 0.00014 0.00042 0.00056 2.07040 R25 1.83116 0.00013 -0.00006 0.00017 0.00011 1.83127 A1 1.93468 -0.00001 0.00048 0.00057 0.00104 1.93572 A2 1.92751 0.00011 0.00062 0.00101 0.00163 1.92914 A3 1.91113 -0.00004 -0.00248 -0.00039 -0.00287 1.90826 A4 1.90472 0.00001 0.00311 -0.00025 0.00285 1.90757 A5 1.87962 -0.00001 -0.00002 -0.00073 -0.00075 1.87886 A6 1.90535 -0.00006 -0.00174 -0.00026 -0.00201 1.90334 A7 1.96067 -0.00010 0.00610 0.00157 0.00767 1.96834 A8 1.98696 -0.00045 -0.00167 -0.00145 -0.00307 1.98389 A9 1.83808 0.00030 -0.00534 0.00338 -0.00199 1.83609 A10 1.78414 0.00064 -0.00629 0.00407 -0.00226 1.78189 A11 1.95917 -0.00022 0.00814 -0.01041 -0.00224 1.95693 A12 1.93889 -0.00020 -0.00029 0.00228 0.00198 1.94087 A13 1.88870 -0.00068 0.01851 -0.01502 0.00330 1.89200 A14 2.02388 0.00034 0.00362 0.00142 0.00482 2.02871 A15 2.06718 0.00048 0.00576 0.00036 0.00592 2.07310 A16 1.78951 0.00060 -0.00126 0.00352 0.00215 1.79166 A17 1.98385 -0.00008 0.00367 0.00098 0.00467 1.98852 A18 1.96656 -0.00026 0.00817 -0.00823 -0.00001 1.96655 A19 1.98322 -0.00045 0.00154 -0.00106 0.00052 1.98374 A20 1.83802 -0.00020 -0.00077 -0.00273 -0.00351 1.83452 A21 1.89703 0.00035 -0.01068 0.00664 -0.00407 1.89296 A22 1.83815 -0.00037 0.00457 -0.00560 -0.00133 1.83682 A23 1.90278 0.00016 -0.00200 0.00537 0.00345 1.90624 A24 1.91944 0.00022 0.00185 -0.00196 -0.00001 1.91943 A25 1.93559 0.00022 -0.00299 0.00383 0.00094 1.93653 A26 1.98280 -0.00013 0.00016 -0.00204 -0.00182 1.98097 A27 1.88398 -0.00009 -0.00154 0.00062 -0.00097 1.88301 A28 1.84513 -0.00024 0.00127 -0.00367 -0.00265 1.84248 A29 1.90445 0.00022 0.00136 0.00378 0.00521 1.90966 A30 1.92664 0.00005 -0.00186 -0.00066 -0.00244 1.92420 A31 1.97241 -0.00010 -0.00131 0.00156 0.00031 1.97272 A32 1.93801 0.00013 -0.00007 -0.00099 -0.00099 1.93703 A33 1.87741 -0.00005 0.00057 0.00002 0.00055 1.87796 A34 1.95685 -0.00003 0.00093 -0.00063 0.00030 1.95715 A35 1.90957 0.00006 -0.00289 0.00015 -0.00274 1.90683 A36 1.92621 0.00014 -0.00005 0.00219 0.00214 1.92835 A37 1.88013 -0.00011 -0.00163 -0.00132 -0.00295 1.87718 A38 1.88579 0.00001 0.00423 -0.00044 0.00378 1.88956 A39 1.90406 -0.00008 -0.00059 -0.00004 -0.00063 1.90343 A40 1.89432 0.00026 -0.00501 0.00368 -0.00132 1.89300 A41 1.92197 0.00025 -0.01336 0.00418 -0.00925 1.91273 A42 1.92401 0.00025 -0.01156 0.00452 -0.00712 1.91689 A43 1.96019 0.00054 -0.01100 0.00828 -0.00277 1.95742 A44 1.86679 -0.00033 0.00956 -0.00546 0.00400 1.87079 A45 1.89358 -0.00027 0.01558 -0.00525 0.01029 1.90387 A46 1.89456 -0.00050 0.01275 -0.00723 0.00548 1.90004 A47 1.85942 0.00088 -0.00887 0.01209 0.00321 1.86263 D1 -1.13695 0.00010 -0.03669 -0.00096 -0.03766 -1.17461 D2 3.12886 -0.00035 -0.03171 -0.00629 -0.03797 3.09088 D3 1.00073 -0.00004 -0.02663 -0.01060 -0.03724 0.96348 D4 0.97626 0.00018 -0.03205 -0.00021 -0.03228 0.94398 D5 -1.04112 -0.00028 -0.02707 -0.00555 -0.03259 -1.07371 D6 3.11394 0.00004 -0.02200 -0.00986 -0.03186 3.08208 D7 3.07492 0.00015 -0.03540 -0.00015 -0.03557 3.03935 D8 1.05754 -0.00030 -0.03042 -0.00549 -0.03588 1.02166 D9 -1.07059 0.00001 -0.02535 -0.00980 -0.03515 -1.10574 D10 -2.80397 0.00022 0.00597 -0.01742 -0.01138 -2.81535 D11 1.10771 -0.00011 -0.02475 -0.00373 -0.02849 1.07922 D12 -0.66723 0.00003 0.00321 -0.01579 -0.01251 -0.67974 D13 -3.03873 -0.00030 -0.02751 -0.00210 -0.02962 -3.06835 D14 1.41159 0.00007 0.00305 -0.01565 -0.01256 1.39903 D15 -0.95991 -0.00027 -0.02766 -0.00196 -0.02967 -0.98958 D16 2.46401 0.00018 0.01662 0.01227 0.02891 2.49292 D17 -1.69291 0.00004 0.01653 0.01406 0.03058 -1.66234 D18 0.36674 0.00015 0.01695 0.01598 0.03296 0.39970 D19 0.34528 0.00012 0.01420 0.00847 0.02269 0.36796 D20 2.47153 -0.00002 0.01411 0.01027 0.02436 2.49589 D21 -1.75199 0.00009 0.01454 0.01219 0.02674 -1.72526 D22 -1.74779 0.00011 0.00839 0.01727 0.02567 -1.72212 D23 0.37847 -0.00002 0.00830 0.01906 0.02734 0.40581 D24 2.43813 0.00008 0.00872 0.02098 0.02972 2.46785 D25 -3.05287 -0.00011 -0.03207 0.02437 -0.00769 -3.06056 D26 -0.91423 -0.00017 -0.02334 0.02243 -0.00089 -0.91512 D27 1.07135 0.00036 -0.02640 0.02262 -0.00381 1.06754 D28 0.70957 -0.00002 -0.02400 0.01964 -0.00446 0.70510 D29 2.85763 -0.00022 -0.02094 0.02124 0.00022 2.85785 D30 -1.25755 -0.00001 -0.02582 0.02431 -0.00156 -1.25912 D31 3.05901 0.00023 0.00670 0.00584 0.01256 3.07156 D32 -1.07612 0.00004 0.00977 0.00744 0.01724 -1.05888 D33 1.09189 0.00024 0.00489 0.01051 0.01546 1.10735 D34 2.80417 0.00056 0.08151 0.01808 0.09956 2.90374 D35 -1.42327 0.00046 0.07792 0.01669 0.09463 -1.32864 D36 0.69179 0.00037 0.07851 0.01626 0.09477 0.78656 D37 0.51380 0.00071 0.04182 0.04005 0.08184 0.59564 D38 2.56953 0.00062 0.03823 0.03865 0.07691 2.64644 D39 -1.59859 0.00052 0.03882 0.03823 0.07705 -1.52153 D40 -0.44876 -0.00016 0.03834 -0.01720 0.02112 -0.42764 D41 1.62919 -0.00003 0.03633 -0.01306 0.02324 1.65243 D42 -2.59158 0.00009 0.03435 -0.01024 0.02412 -2.56746 D43 -2.59724 -0.00022 0.03384 -0.02016 0.01367 -2.58357 D44 -0.51929 -0.00009 0.03183 -0.01602 0.01578 -0.50350 D45 1.54312 0.00003 0.02986 -0.01320 0.01667 1.55979 D46 1.61168 -0.00027 0.04657 -0.02592 0.02063 1.63231 D47 -2.59355 -0.00014 0.04456 -0.02178 0.02275 -2.57081 D48 -0.53114 -0.00002 0.04258 -0.01896 0.02363 -0.50751 D49 1.17064 -0.00005 0.05687 -0.00340 0.05350 1.22414 D50 -3.02779 -0.00016 0.05350 -0.00534 0.04819 -2.97960 D51 -0.93253 -0.00013 0.05091 -0.00393 0.04701 -0.88553 D52 -3.07462 0.00036 0.05893 0.00113 0.06003 -3.01459 D53 -0.98986 0.00025 0.05556 -0.00082 0.05472 -0.93514 D54 1.10540 0.00028 0.05297 0.00060 0.05354 1.15893 D55 -1.03448 0.00007 0.05180 0.00148 0.05329 -0.98119 D56 1.05028 -0.00004 0.04844 -0.00046 0.04798 1.09826 D57 -3.13765 -0.00001 0.04584 0.00095 0.04680 -3.09085 D58 -1.31035 0.00025 0.00276 0.02256 0.02528 -1.28507 D59 3.03571 -0.00023 0.00096 0.02367 0.02469 3.06040 D60 0.90472 0.00023 0.00533 0.02293 0.02823 0.93294 D61 0.06005 -0.00000 -0.03221 0.00496 -0.02727 0.03278 D62 -2.02186 -0.00006 -0.03395 0.00183 -0.03210 -2.05396 D63 2.14986 -0.00003 -0.03371 0.00142 -0.03232 2.11754 D64 -1.99589 -0.00010 -0.03095 -0.00013 -0.03107 -2.02696 D65 2.20539 -0.00016 -0.03269 -0.00327 -0.03591 2.16947 D66 0.09392 -0.00012 -0.03245 -0.00368 -0.03613 0.05779 D67 2.16168 -0.00005 -0.02680 -0.00236 -0.02920 2.13248 D68 0.07977 -0.00011 -0.02854 -0.00550 -0.03404 0.04573 D69 -2.03170 -0.00007 -0.02830 -0.00590 -0.03425 -2.06595 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.139949 0.001800 NO RMS Displacement 0.035300 0.001200 NO Predicted change in Energy=-2.083398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038731 0.021938 0.016135 2 6 0 -0.017838 0.000460 1.536081 3 7 0 1.338997 0.046416 2.085155 4 6 0 1.293203 -0.415565 3.454392 5 6 0 0.309509 -1.592108 3.379708 6 6 0 -0.569565 -1.307713 2.145547 7 1 0 -1.622384 -1.176003 2.393360 8 1 0 -0.500430 -2.120068 1.421282 9 1 0 0.868348 -2.519734 3.254908 10 1 0 -0.255661 -1.664246 4.308373 11 6 0 2.653677 -0.791867 4.025150 12 1 0 3.289136 0.082880 4.185972 13 1 0 2.515987 -1.280636 4.990895 14 1 0 3.174668 -1.473692 3.352005 15 8 0 0.661158 0.555591 4.359406 16 1 0 1.274917 1.286904 4.499704 17 6 0 2.122349 1.237769 1.771104 18 1 0 3.001175 1.277596 2.414937 19 1 0 2.479051 1.185305 0.741679 20 1 0 1.542796 2.158748 1.898689 21 8 0 -0.804496 1.134979 1.940159 22 1 0 -0.744651 1.185973 2.906032 23 1 0 0.311315 0.982109 -0.364365 24 1 0 0.587521 -0.775221 -0.386346 25 1 0 -1.062907 -0.118895 -0.333150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520241 0.000000 3 N 2.485875 1.464443 0.000000 4 C 3.713094 2.360471 1.445799 0.000000 5 C 3.747004 2.458127 2.328191 1.535411 0.000000 6 C 2.565960 1.545046 2.340923 2.445181 1.541689 7 H 3.097453 2.166463 3.218552 3.194480 2.208673 8 H 2.603035 2.177777 2.918540 3.202498 2.184074 9 H 4.215749 3.176644 2.859188 2.155881 1.090122 10 H 4.616663 3.242438 3.226762 2.165056 1.089513 11 C 4.897300 3.736340 2.488912 1.522583 2.559709 12 H 5.335349 4.238489 2.866671 2.183438 3.511954 13 H 5.742083 4.471824 3.404364 2.145784 2.749815 14 H 4.867327 3.957625 2.699135 2.161025 2.867739 15 O 4.431549 2.956412 2.427126 1.470263 2.386645 16 H 4.840269 3.479830 2.715320 1.997851 3.236528 17 C 3.037832 2.483257 1.459997 2.500891 3.725883 18 H 4.070867 3.393804 2.094612 2.620006 4.051056 19 H 2.866891 2.875654 2.098027 3.365684 4.402287 20 H 3.257483 2.687986 2.130317 3.018210 4.217029 21 O 2.350983 1.438486 2.408434 3.016194 3.278766 22 H 3.194496 1.952041 2.512771 2.649240 3.008880 23 H 1.090523 2.164179 2.816345 4.183360 4.543641 24 H 1.090709 2.159599 2.710742 3.921558 3.863646 25 H 1.091224 2.144864 3.412428 4.470430 4.223647 6 7 8 9 10 6 C 0.000000 7 H 1.089581 0.000000 8 H 1.090533 1.759255 0.000000 9 H 2.183408 2.958314 2.322815 0.000000 10 H 2.214377 2.402829 2.933084 1.762113 0.000000 11 C 3.766736 4.592930 4.300308 2.601192 3.050493 12 H 4.581119 5.377850 5.182403 3.674329 3.953861 13 H 4.197305 4.887152 4.748216 2.695130 2.880108 14 H 3.937305 4.900952 4.201410 2.534313 3.566245 15 O 3.144479 3.475388 4.140171 3.274212 2.402257 16 H 3.959319 4.347062 4.923007 4.025581 3.329949 17 C 3.723719 4.498502 4.275093 4.230014 4.529277 18 H 4.416625 5.234302 4.979228 4.435563 4.779803 19 H 4.180914 5.012544 4.501629 4.757940 5.321644 20 H 4.066861 4.624244 4.765602 4.917561 4.863775 21 O 2.462543 2.492984 3.310139 4.228935 3.707468 22 H 2.612941 2.571416 3.632360 4.056568 3.213942 23 H 3.509827 4.000210 3.670281 5.066786 5.399919 24 H 2.834234 3.573664 2.501953 4.047335 4.851980 25 H 2.792958 2.977306 2.720130 4.729475 4.958174 11 12 13 14 15 11 C 0.000000 12 H 1.093093 0.000000 13 H 1.091108 1.762054 0.000000 14 H 1.090615 1.769610 1.776820 0.000000 15 O 2.428477 2.675781 2.685312 3.383871 0.000000 16 H 2.539186 2.367526 2.893749 3.542197 0.964988 17 C 3.079360 2.920060 4.106625 3.310385 3.049549 18 H 2.645036 2.155651 3.662720 2.911664 3.126968 19 H 3.836780 3.706039 4.913050 3.790508 4.097465 20 H 3.802896 3.548322 4.726330 4.239075 3.066353 21 O 4.474247 4.786273 5.115446 4.963086 2.887315 22 H 4.088143 4.373385 4.589398 4.757497 2.118012 23 H 5.282186 5.511950 6.217668 5.295390 4.755872 24 H 4.871405 5.379698 5.734906 4.599616 4.929366 25 H 5.767206 6.277217 6.519477 5.776927 5.044543 16 17 18 19 20 16 H 0.000000 17 C 2.857589 0.000000 18 H 2.706716 1.090158 0.000000 19 H 3.947533 1.090736 1.755256 0.000000 20 H 2.756293 1.095610 1.780396 1.778437 0.000000 21 O 3.301260 2.933524 3.837823 3.495793 2.561172 22 H 2.574613 3.083899 3.778993 3.882870 2.682060 23 H 4.967957 2.811660 3.879069 2.442070 2.832391 24 H 5.347744 3.326021 4.229299 2.948557 3.839546 25 H 5.549610 4.051453 5.100876 3.924495 4.118064 21 22 23 24 25 21 O 0.000000 22 H 0.969068 0.000000 23 H 2.565001 3.442691 0.000000 24 H 3.316504 4.057182 1.779039 0.000000 25 H 2.609005 3.506604 1.761155 1.776937 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.454398 -0.275877 -0.739261 2 6 0 1.188516 0.157952 -0.017827 3 7 0 0.008761 -0.602219 -0.436051 4 6 0 -1.171568 0.141983 -0.057474 5 6 0 -0.776107 1.589083 -0.384580 6 6 0 0.764413 1.610781 -0.328621 7 1 0 1.153601 2.274595 0.442787 8 1 0 1.185358 1.931030 -1.282302 9 1 0 -1.133563 1.841850 -1.382929 10 1 0 -1.246195 2.272197 0.322109 11 6 0 -2.442688 -0.317431 -0.758511 12 1 0 -2.771366 -1.300896 -0.412650 13 1 0 -3.245656 0.390715 -0.548066 14 1 0 -2.286687 -0.368840 -1.836687 15 8 0 -1.409162 0.128225 1.393399 16 1 0 -1.733488 -0.746067 1.641650 17 6 0 0.044361 -2.039776 -0.183558 18 1 0 -0.955251 -2.457243 -0.305793 19 1 0 0.689289 -2.528098 -0.915210 20 1 0 0.409628 -2.273581 0.822562 21 8 0 1.474700 -0.012445 1.381568 22 1 0 0.655980 0.187436 1.859939 23 1 0 2.740446 -1.287435 -0.449147 24 1 0 2.311030 -0.237770 -1.819835 25 1 0 3.273289 0.391107 -0.464816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9469275 1.2131657 1.0632357 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 630.3484477510 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.76D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 0.004085 0.001235 -0.000214 Ang= 0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.133906347 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244762 -0.000318347 -0.000255422 2 6 -0.000119656 -0.000821826 -0.000141051 3 7 0.002732467 0.000614426 -0.001698776 4 6 -0.000908613 -0.000259515 0.000642763 5 6 -0.000270738 -0.000499352 0.000140918 6 6 -0.000940782 0.000112810 0.000384885 7 1 0.000095662 -0.000059540 -0.000145440 8 1 0.000166629 0.000026364 -0.000102733 9 1 0.000032613 -0.000127385 0.000063439 10 1 0.000205762 0.000168536 -0.000114597 11 6 0.000131719 -0.000484113 0.000270730 12 1 -0.000003358 -0.000043427 -0.000171149 13 1 0.000210487 0.000166591 -0.000026913 14 1 0.000029728 -0.000063874 0.000043960 15 8 -0.000402525 0.000553973 0.000498447 16 1 -0.000139469 0.000044670 0.000111937 17 6 -0.001115354 -0.001998183 0.001830750 18 1 0.000228756 0.000563558 -0.000945590 19 1 -0.000224731 0.001148122 -0.000328530 20 1 0.001182590 0.000845608 -0.000190777 21 8 -0.000876776 0.000053061 0.000217616 22 1 0.000070719 0.000221171 0.000001521 23 1 0.000033837 0.000044153 -0.000045834 24 1 0.000004006 0.000047290 0.000005798 25 1 0.000121788 0.000065227 -0.000045953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732467 RMS 0.000633574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001645204 RMS 0.000383398 Search for a local minimum. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.76D-04 DEPred=-2.08D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 9.0244D-01 9.8975D-01 Trust test= 1.32D+00 RLast= 3.30D-01 DXMaxT set to 9.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00173 0.00366 0.00510 0.00733 0.00843 Eigenvalues --- 0.01071 0.01285 0.02322 0.02841 0.03461 Eigenvalues --- 0.04713 0.05005 0.05183 0.05517 0.05555 Eigenvalues --- 0.05651 0.05694 0.05808 0.05857 0.06867 Eigenvalues --- 0.06912 0.07130 0.07229 0.07711 0.08033 Eigenvalues --- 0.08684 0.09573 0.10046 0.12457 0.14178 Eigenvalues --- 0.15928 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16024 0.16624 Eigenvalues --- 0.17377 0.18179 0.19438 0.24405 0.26038 Eigenvalues --- 0.26982 0.28946 0.30405 0.30976 0.34239 Eigenvalues --- 0.34571 0.34680 0.34700 0.34743 0.34755 Eigenvalues --- 0.34779 0.34807 0.34807 0.34862 0.34906 Eigenvalues --- 0.34973 0.35085 0.35435 0.35838 0.39962 Eigenvalues --- 0.41001 0.47727 0.53633 0.54414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.49189063D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.49317 0.09697 -0.59013 Iteration 1 RMS(Cart)= 0.02873683 RMS(Int)= 0.00097618 Iteration 2 RMS(Cart)= 0.00101399 RMS(Int)= 0.00006168 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00006167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87284 0.00034 -0.00082 0.00123 0.00041 2.87325 R2 2.06079 0.00007 -0.00055 0.00025 -0.00030 2.06049 R3 2.06114 -0.00003 0.00029 -0.00011 0.00018 2.06133 R4 2.06211 -0.00011 0.00031 -0.00030 0.00001 2.06212 R5 2.76740 0.00149 -0.00900 0.00342 -0.00550 2.76189 R6 2.91971 0.00029 -0.00113 0.00060 -0.00052 2.91919 R7 2.71834 0.00072 0.00090 0.00142 0.00232 2.72066 R8 2.73216 0.00154 -0.00905 0.00346 -0.00554 2.72662 R9 2.75899 0.00041 -0.00132 0.00129 -0.00003 2.75897 R10 2.90151 0.00036 0.00188 -0.00009 0.00174 2.90325 R11 2.87726 0.00048 -0.00026 0.00125 0.00099 2.87825 R12 2.77839 0.00100 0.00169 0.00187 0.00355 2.78195 R13 2.91337 0.00012 0.00071 0.00052 0.00115 2.91452 R14 2.06003 0.00012 -0.00021 0.00032 0.00011 2.06014 R15 2.05888 -0.00021 0.00063 -0.00068 -0.00005 2.05883 R16 2.05901 -0.00013 0.00064 -0.00052 0.00012 2.05913 R17 2.06081 0.00006 -0.00004 0.00017 0.00013 2.06094 R18 2.06565 -0.00006 0.00004 0.00007 0.00011 2.06576 R19 2.06189 -0.00012 0.00027 -0.00033 -0.00007 2.06183 R20 2.06096 0.00003 0.00012 0.00009 0.00021 2.06118 R21 1.82356 -0.00004 0.00028 -0.00016 0.00012 1.82368 R22 2.06010 -0.00035 0.00011 -0.00037 -0.00026 2.05983 R23 2.06119 0.00018 -0.00227 0.00075 -0.00152 2.05967 R24 2.07040 0.00006 0.00033 0.00052 0.00085 2.07125 R25 1.83127 0.00002 0.00003 -0.00013 -0.00009 1.83118 A1 1.93572 0.00000 0.00068 0.00024 0.00092 1.93664 A2 1.92914 -0.00001 0.00102 -0.00027 0.00074 1.92988 A3 1.90826 0.00013 -0.00229 0.00084 -0.00146 1.90681 A4 1.90757 -0.00003 0.00251 -0.00069 0.00181 1.90938 A5 1.87886 -0.00007 -0.00038 -0.00037 -0.00074 1.87812 A6 1.90334 -0.00003 -0.00161 0.00025 -0.00135 1.90199 A7 1.96834 -0.00028 0.00594 -0.00042 0.00553 1.97387 A8 1.98389 -0.00003 -0.00211 -0.00079 -0.00285 1.98104 A9 1.83609 0.00013 -0.00287 0.00048 -0.00242 1.83367 A10 1.78189 0.00032 -0.00334 0.00121 -0.00218 1.77971 A11 1.95693 0.00023 0.00178 -0.00084 0.00095 1.95788 A12 1.94087 -0.00038 0.00088 0.00030 0.00117 1.94204 A13 1.89200 -0.00090 0.00818 -0.00368 0.00431 1.89631 A14 2.02871 0.00088 0.00366 0.00180 0.00526 2.03397 A15 2.07310 0.00003 0.00496 -0.00380 0.00094 2.07404 A16 1.79166 0.00031 0.00062 0.00114 0.00165 1.79331 A17 1.98852 -0.00023 0.00360 -0.00180 0.00183 1.99035 A18 1.96655 0.00000 0.00289 -0.00100 0.00193 1.96848 A19 1.98374 -0.00018 0.00080 0.00005 0.00090 1.98464 A20 1.83452 -0.00017 -0.00200 -0.00078 -0.00279 1.83172 A21 1.89296 0.00025 -0.00579 0.00231 -0.00352 1.88944 A22 1.83682 0.00010 0.00096 -0.00067 -0.00006 1.83676 A23 1.90624 -0.00003 0.00100 0.00092 0.00202 1.90825 A24 1.91943 -0.00012 0.00065 -0.00317 -0.00240 1.91703 A25 1.93653 0.00007 -0.00060 0.00195 0.00145 1.93798 A26 1.98097 -0.00003 -0.00084 0.00058 -0.00019 1.98079 A27 1.88301 0.00002 -0.00102 0.00035 -0.00074 1.88227 A28 1.84248 0.00016 -0.00086 0.00025 -0.00090 1.84158 A29 1.90966 -0.00009 0.00305 -0.00020 0.00293 1.91259 A30 1.92420 -0.00009 -0.00186 -0.00172 -0.00350 1.92070 A31 1.97272 -0.00000 -0.00031 0.00228 0.00204 1.97476 A32 1.93703 -0.00002 -0.00051 -0.00086 -0.00129 1.93573 A33 1.87796 0.00004 0.00047 0.00016 0.00059 1.87855 A34 1.95715 -0.00013 0.00048 -0.00092 -0.00044 1.95671 A35 1.90683 0.00029 -0.00237 0.00159 -0.00079 1.90604 A36 1.92835 0.00004 0.00104 0.00011 0.00114 1.92949 A37 1.87718 -0.00008 -0.00203 0.00015 -0.00189 1.87530 A38 1.88956 -0.00003 0.00336 -0.00100 0.00235 1.89191 A39 1.90343 -0.00010 -0.00052 0.00008 -0.00044 1.90299 A40 1.89300 0.00033 -0.00243 0.00165 -0.00078 1.89222 A41 1.91273 0.00095 -0.00929 0.00462 -0.00474 1.90799 A42 1.91689 0.00065 -0.00761 0.00286 -0.00481 1.91208 A43 1.95742 0.00165 -0.00526 0.00895 0.00365 1.96107 A44 1.87079 -0.00080 0.00536 -0.00397 0.00127 1.87206 A45 1.90387 -0.00116 0.01059 -0.00537 0.00520 1.90906 A46 1.90004 -0.00142 0.00722 -0.00779 -0.00060 1.89944 A47 1.86263 0.00025 -0.00156 0.00165 0.00009 1.86272 D1 -1.17461 0.00002 -0.03157 0.00343 -0.02817 -1.20278 D2 3.09088 -0.00018 -0.02996 0.00270 -0.02723 3.06365 D3 0.96348 0.00023 -0.02780 0.00246 -0.02535 0.93813 D4 0.94398 -0.00003 -0.02727 0.00253 -0.02476 0.91922 D5 -1.07371 -0.00022 -0.02566 0.00180 -0.02383 -1.09754 D6 3.08208 0.00018 -0.02350 0.00156 -0.02194 3.06013 D7 3.03935 0.00001 -0.03008 0.00321 -0.02690 3.01245 D8 1.02166 -0.00018 -0.02847 0.00248 -0.02596 0.99570 D9 -1.10574 0.00023 -0.02631 0.00224 -0.02408 -1.12982 D10 -2.81535 0.00018 -0.00350 0.00041 -0.00302 -2.81837 D11 1.07922 0.00021 -0.02282 0.00826 -0.01458 1.06464 D12 -0.67974 0.00020 -0.00503 0.00000 -0.00497 -0.68470 D13 -3.06835 0.00023 -0.02435 0.00785 -0.01652 -3.08487 D14 1.39903 0.00004 -0.00511 0.00067 -0.00441 1.39462 D15 -0.98958 0.00007 -0.02443 0.00852 -0.01597 -1.00555 D16 2.49292 0.00003 0.02014 -0.00136 0.01881 2.51173 D17 -1.66234 0.00007 0.02094 0.00140 0.02232 -1.64001 D18 0.39970 0.00001 0.02226 0.00044 0.02273 0.42243 D19 0.36796 0.00017 0.01622 -0.00122 0.01501 0.38298 D20 2.49589 0.00022 0.01701 0.00154 0.01853 2.51442 D21 -1.72526 0.00016 0.01834 0.00058 0.01893 -1.70632 D22 -1.72212 -0.00010 0.01563 -0.00105 0.01459 -1.70753 D23 0.40581 -0.00006 0.01642 0.00170 0.01810 0.42392 D24 2.46785 -0.00011 0.01775 0.00074 0.01851 2.48636 D25 -3.06056 0.00009 -0.01515 0.01399 -0.00115 -3.06171 D26 -0.91512 -0.00003 -0.00871 0.01330 0.00461 -0.91051 D27 1.06754 0.00027 -0.01123 0.01446 0.00321 1.07075 D28 0.70510 -0.00019 -0.01071 0.00247 -0.00834 0.69677 D29 2.85785 -0.00033 -0.00731 0.00230 -0.00508 2.85277 D30 -1.25912 -0.00017 -0.00992 0.00317 -0.00680 -1.26592 D31 3.07156 0.00018 0.00857 -0.00282 0.00573 3.07730 D32 -1.05888 0.00005 0.01196 -0.00299 0.00899 -1.04989 D33 1.10735 0.00020 0.00936 -0.00213 0.00727 1.11461 D34 2.90374 0.00039 0.07798 0.01697 0.09492 2.99865 D35 -1.32864 0.00037 0.07427 0.01656 0.09088 -1.23776 D36 0.78656 0.00012 0.07455 0.01464 0.08920 0.87577 D37 0.59564 0.00078 0.05518 0.02525 0.08038 0.67602 D38 2.64644 0.00076 0.05147 0.02484 0.07634 2.72278 D39 -1.52153 0.00050 0.05175 0.02291 0.07466 -1.44687 D40 -0.42764 -0.00018 0.02400 -0.00457 0.01942 -0.40822 D41 1.65243 -0.00007 0.02433 -0.00219 0.02212 1.67455 D42 -2.56746 -0.00014 0.02407 -0.00309 0.02101 -2.54645 D43 -2.58357 -0.00001 0.01873 -0.00316 0.01555 -2.56802 D44 -0.50350 0.00010 0.01906 -0.00077 0.01825 -0.48525 D45 1.55979 0.00003 0.01880 -0.00167 0.01714 1.57694 D46 1.63231 -0.00011 0.02667 -0.00550 0.02115 1.65346 D47 -2.57081 0.00000 0.02700 -0.00312 0.02385 -2.54696 D48 -0.50751 -0.00007 0.02674 -0.00402 0.02274 -0.48477 D49 1.22414 -0.00014 0.04653 -0.01777 0.02879 1.25292 D50 -2.97960 -0.00013 0.04272 -0.01711 0.02563 -2.95397 D51 -0.88553 -0.00005 0.04122 -0.01594 0.02530 -0.86023 D52 -3.01459 -0.00003 0.05048 -0.01753 0.03292 -2.98167 D53 -0.93514 -0.00001 0.04667 -0.01688 0.02977 -0.90538 D54 1.15893 0.00007 0.04517 -0.01571 0.02943 1.18836 D55 -0.98119 -0.00018 0.04463 -0.01695 0.02769 -0.95350 D56 1.09826 -0.00016 0.04082 -0.01629 0.02453 1.12279 D57 -3.09085 -0.00008 0.03932 -0.01513 0.02419 -3.06666 D58 -1.28507 0.00012 0.01344 0.00311 0.01650 -1.26857 D59 3.06040 -0.00016 0.01252 0.00265 0.01524 3.07564 D60 0.93294 0.00002 0.01581 0.00181 0.01758 0.95052 D61 0.03278 0.00001 -0.02486 0.00352 -0.02134 0.01144 D62 -2.05396 0.00001 -0.02786 0.00233 -0.02550 -2.07946 D63 2.11754 -0.00002 -0.02788 0.00114 -0.02676 2.09078 D64 -2.02696 -0.00004 -0.02629 0.00181 -0.02445 -2.05142 D65 2.16947 -0.00004 -0.02929 0.00063 -0.02861 2.14087 D66 0.05779 -0.00007 -0.02931 -0.00056 -0.02987 0.02793 D67 2.13248 -0.00009 -0.02389 -0.00050 -0.02444 2.10804 D68 0.04573 -0.00009 -0.02690 -0.00169 -0.02860 0.01713 D69 -2.06595 -0.00012 -0.02692 -0.00288 -0.02985 -2.09580 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.132875 0.001800 NO RMS Displacement 0.028744 0.001200 NO Predicted change in Energy=-1.236417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039357 0.024702 0.015485 2 6 0 -0.016187 -0.000043 1.535564 3 7 0 1.335556 0.048677 2.089181 4 6 0 1.291182 -0.411063 3.456125 5 6 0 0.301595 -1.584219 3.387312 6 6 0 -0.562305 -1.313139 2.138764 7 1 0 -1.621320 -1.197228 2.367618 8 1 0 -0.467348 -2.124424 1.416120 9 1 0 0.855134 -2.517828 3.285043 10 1 0 -0.274189 -1.636874 4.310720 11 6 0 2.651197 -0.789705 4.027823 12 1 0 3.277439 0.086591 4.214659 13 1 0 2.510090 -1.300306 4.981665 14 1 0 3.182584 -1.453198 3.344383 15 8 0 0.663650 0.562317 4.364937 16 1 0 1.274385 1.298677 4.491832 17 6 0 2.129072 1.231795 1.769636 18 1 0 3.049804 1.216792 2.352873 19 1 0 2.412322 1.207794 0.717429 20 1 0 1.587359 2.163539 1.969004 21 8 0 -0.810317 1.130592 1.940280 22 1 0 -0.751676 1.181140 2.906202 23 1 0 0.279847 0.995885 -0.363728 24 1 0 0.608338 -0.753465 -0.390477 25 1 0 -1.059710 -0.146086 -0.331637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520457 0.000000 3 N 2.488207 1.461531 0.000000 4 C 3.714597 2.359387 1.442867 0.000000 5 C 3.751545 2.457553 2.328211 1.536331 0.000000 6 C 2.563514 1.544770 2.336423 2.446343 1.542297 7 H 3.086787 2.168413 3.220702 3.207113 2.210688 8 H 2.600711 2.175042 2.902730 3.192124 2.183734 9 H 4.237284 3.187336 2.871905 2.158209 1.090179 10 H 4.611401 3.232223 3.219875 2.164101 1.089487 11 C 4.899101 3.734951 2.488399 1.523105 2.561667 12 H 5.351451 4.246532 2.879237 2.183632 3.511660 13 H 5.737444 4.466359 3.400845 2.145638 2.738616 14 H 4.862782 3.951660 2.691221 2.162390 2.884286 15 O 4.438578 2.963743 2.427828 1.472143 2.386305 16 H 4.835971 3.477322 2.709054 1.999045 3.236877 17 C 3.039112 2.484825 1.459982 2.499057 3.726458 18 H 4.053070 3.398380 2.091094 2.638149 4.058126 19 H 2.811257 2.832998 2.093964 3.373145 4.402134 20 H 3.322208 2.727695 2.133188 2.987947 4.208382 21 O 2.349938 1.439713 2.407796 3.015093 3.271154 22 H 3.193900 1.953148 2.511282 2.647791 2.998009 23 H 1.090362 2.164907 2.833459 4.194470 4.552770 24 H 1.090806 2.160396 2.705731 3.921717 3.880198 25 H 1.091229 2.143994 3.411098 4.465876 4.213308 6 7 8 9 10 6 C 0.000000 7 H 1.089643 0.000000 8 H 1.090604 1.759743 0.000000 9 H 2.185032 2.952706 2.323058 0.000000 10 H 2.214770 2.404932 2.941722 1.761665 0.000000 11 C 3.764189 4.601821 4.281097 2.600764 3.058694 12 H 4.583908 5.390510 5.171445 3.676241 3.948876 13 H 4.185912 4.890032 4.717777 2.664538 2.883688 14 H 3.936664 4.908878 4.182194 2.560075 3.593998 15 O 3.158503 3.508043 4.146475 3.269576 2.391427 16 H 3.966351 4.373435 4.920494 4.024651 3.323904 17 C 3.722426 4.508124 4.258002 4.240171 4.523498 18 H 4.415170 5.258052 4.940809 4.430903 4.798490 19 H 4.150145 4.977703 4.459187 4.785158 5.312365 20 H 4.091108 4.663612 4.786871 4.917653 4.836542 21 O 2.464290 2.501818 3.314740 4.230021 3.683108 22 H 2.616534 2.589014 3.637025 4.050645 3.184630 23 H 3.507603 3.985528 3.669126 5.098104 5.393407 24 H 2.842657 3.574268 2.510063 4.084523 4.864208 25 H 2.777104 2.950642 2.705433 4.729922 4.938722 11 12 13 14 15 11 C 0.000000 12 H 1.093152 0.000000 13 H 1.091072 1.760854 0.000000 14 H 1.090727 1.771250 1.776602 0.000000 15 O 2.427334 2.660976 2.694264 3.383616 0.000000 16 H 2.544062 2.357584 2.919180 3.539869 0.965052 17 C 3.075465 2.934004 4.107778 3.286169 3.054710 18 H 2.643932 2.189845 3.679350 2.851240 3.189118 19 H 3.873729 3.773082 4.948114 3.817731 4.096195 20 H 3.753950 3.494718 4.682497 4.185355 3.026160 21 O 4.475204 4.792962 5.117068 4.958904 2.893868 22 H 4.089231 4.375371 4.593935 4.755012 2.124617 23 H 5.300694 5.547432 6.230546 5.307916 4.763985 24 H 4.867850 5.388606 5.724998 4.589722 4.934400 25 H 5.761073 6.287592 6.504373 5.763568 5.052683 16 17 18 19 20 16 H 0.000000 17 C 2.854000 0.000000 18 H 2.781001 1.090018 0.000000 19 H 3.943258 1.089930 1.755318 0.000000 20 H 2.685257 1.096060 1.783937 1.777766 0.000000 21 O 3.299189 2.946077 3.883066 3.447713 2.610872 22 H 2.575454 3.097267 3.841706 3.847379 2.704540 23 H 4.965607 2.833113 3.886050 2.400262 2.917986 24 H 5.337776 3.304539 4.167570 2.885889 3.877441 25 H 5.549882 4.059832 5.094324 3.871503 4.199320 21 22 23 24 25 21 O 0.000000 22 H 0.969020 0.000000 23 H 2.552461 3.433774 0.000000 24 H 3.315823 4.057146 1.780126 0.000000 25 H 2.617960 3.512836 1.760551 1.776163 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.457924 -0.284514 -0.730099 2 6 0 1.188675 0.155433 -0.017889 3 7 0 0.008603 -0.602644 -0.428772 4 6 0 -1.170338 0.141826 -0.057655 5 6 0 -0.773161 1.589909 -0.382649 6 6 0 0.768641 1.605179 -0.346709 7 1 0 1.172843 2.282057 0.405474 8 1 0 1.177565 1.902879 -1.312925 9 1 0 -1.144146 1.852194 -1.373641 10 1 0 -1.231044 2.268993 0.335800 11 6 0 -2.440971 -0.317310 -0.760885 12 1 0 -2.788090 -1.286153 -0.392327 13 1 0 -3.235595 0.407009 -0.575488 14 1 0 -2.276071 -0.396992 -1.836126 15 8 0 -1.417269 0.132336 1.393599 16 1 0 -1.729906 -0.745683 1.643931 17 6 0 0.039278 -2.041404 -0.182653 18 1 0 -0.942415 -2.464666 -0.395413 19 1 0 0.748939 -2.512744 -0.862482 20 1 0 0.323537 -2.282149 0.848165 21 8 0 1.473538 -0.000428 1.384727 22 1 0 0.654261 0.204044 1.860096 23 1 0 2.759314 -1.282131 -0.409451 24 1 0 2.312092 -0.280028 -1.811103 25 1 0 3.268053 0.401899 -0.478486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9468683 1.2116153 1.0623672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 630.2142169685 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.78D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002345 0.001019 0.000578 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.134050681 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067452 -0.000481131 -0.000270104 2 6 -0.001496227 -0.000594780 -0.000096197 3 7 0.004150394 0.001296846 -0.003181028 4 6 -0.001344094 -0.000585094 0.002311209 5 6 -0.000310665 -0.000435483 -0.000060513 6 6 -0.000722675 -0.000000492 0.000551063 7 1 0.000172384 0.000031282 -0.000097871 8 1 0.000111151 -0.000027823 -0.000052847 9 1 0.000006345 -0.000093054 -0.000026979 10 1 0.000179256 0.000133866 -0.000138610 11 6 0.000117035 -0.000438310 0.000252892 12 1 0.000068819 -0.000080211 -0.000435519 13 1 0.000204247 0.000221524 -0.000006770 14 1 0.000009389 -0.000089005 0.000073599 15 8 -0.000390353 0.000543641 -0.000193811 16 1 -0.000119693 -0.000022144 0.000182529 17 6 -0.001663801 -0.002900875 0.002402628 18 1 0.000228113 0.000929762 -0.000806205 19 1 -0.000101729 0.001329619 -0.000420760 20 1 0.001289195 0.000941932 -0.000363388 21 8 -0.000644888 -0.000217467 0.000424633 22 1 0.000057292 0.000287571 0.000037804 23 1 0.000156713 0.000033950 -0.000060349 24 1 -0.000005072 0.000063425 0.000011749 25 1 0.000116317 0.000152452 -0.000037154 ------------------------------------------------------------------- Cartesian Forces: Max 0.004150394 RMS 0.000936294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002237369 RMS 0.000464352 Search for a local minimum. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.44D-04 DEPred=-1.24D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.5177D+00 8.0197D-01 Trust test= 1.17D+00 RLast= 2.67D-01 DXMaxT set to 9.02D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00376 0.00513 0.00687 0.00821 Eigenvalues --- 0.01069 0.01285 0.02378 0.02840 0.03504 Eigenvalues --- 0.04716 0.05004 0.05178 0.05513 0.05566 Eigenvalues --- 0.05643 0.05809 0.05814 0.05868 0.06877 Eigenvalues --- 0.06939 0.07127 0.07226 0.07692 0.08121 Eigenvalues --- 0.08693 0.09650 0.10043 0.12496 0.14214 Eigenvalues --- 0.15929 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16025 0.16637 Eigenvalues --- 0.17432 0.18305 0.19472 0.24510 0.26038 Eigenvalues --- 0.27162 0.28880 0.30395 0.30908 0.34238 Eigenvalues --- 0.34573 0.34680 0.34699 0.34749 0.34764 Eigenvalues --- 0.34780 0.34807 0.34807 0.34873 0.34903 Eigenvalues --- 0.34966 0.35102 0.35555 0.36021 0.40211 Eigenvalues --- 0.42663 0.48249 0.53633 0.54417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.98830693D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.30313 -1.66381 0.34266 0.01802 Iteration 1 RMS(Cart)= 0.02803673 RMS(Int)= 0.00109102 Iteration 2 RMS(Cart)= 0.00112999 RMS(Int)= 0.00001197 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00001191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87325 0.00035 0.00063 0.00006 0.00070 2.87394 R2 2.06049 0.00010 -0.00016 0.00005 -0.00011 2.06038 R3 2.06133 -0.00005 0.00011 -0.00004 0.00007 2.06140 R4 2.06212 -0.00012 -0.00008 -0.00006 -0.00014 2.06199 R5 2.76189 0.00202 -0.00283 0.00229 -0.00055 2.76135 R6 2.91919 0.00033 -0.00051 0.00009 -0.00041 2.91878 R7 2.72066 0.00051 0.00213 -0.00029 0.00184 2.72250 R8 2.72662 0.00224 -0.00305 0.00270 -0.00036 2.72626 R9 2.75897 -0.00007 -0.00038 -0.00150 -0.00188 2.75708 R10 2.90325 0.00035 0.00122 0.00050 0.00171 2.90496 R11 2.87825 0.00041 0.00106 -0.00006 0.00100 2.87925 R12 2.78195 0.00056 0.00370 -0.00118 0.00252 2.78446 R13 2.91452 -0.00004 0.00168 -0.00226 -0.00058 2.91394 R14 2.06014 0.00009 0.00014 -0.00014 -0.00000 2.06014 R15 2.05883 -0.00022 -0.00024 0.00003 -0.00021 2.05862 R16 2.05913 -0.00018 -0.00015 -0.00014 -0.00029 2.05884 R17 2.06094 0.00007 0.00020 0.00005 0.00025 2.06119 R18 2.06576 -0.00010 0.00015 -0.00033 -0.00017 2.06558 R19 2.06183 -0.00014 -0.00016 -0.00007 -0.00022 2.06160 R20 2.06118 0.00001 0.00017 -0.00003 0.00014 2.06132 R21 1.82368 -0.00007 0.00008 -0.00003 0.00005 1.82373 R22 2.05983 -0.00025 -0.00020 0.00018 -0.00003 2.05981 R23 2.05967 0.00035 -0.00104 0.00042 -0.00061 2.05905 R24 2.07125 0.00010 0.00090 0.00024 0.00114 2.07239 R25 1.83118 0.00006 -0.00016 0.00020 0.00004 1.83122 A1 1.93664 -0.00001 0.00082 -0.00026 0.00056 1.93719 A2 1.92988 -0.00002 0.00037 0.00016 0.00053 1.93041 A3 1.90681 0.00014 -0.00084 0.00010 -0.00073 1.90607 A4 1.90938 -0.00006 0.00129 -0.00048 0.00081 1.91019 A5 1.87812 -0.00005 -0.00070 0.00013 -0.00057 1.87755 A6 1.90199 -0.00000 -0.00102 0.00036 -0.00066 1.90133 A7 1.97387 -0.00052 0.00438 -0.00181 0.00257 1.97644 A8 1.98104 0.00009 -0.00259 0.00065 -0.00193 1.97911 A9 1.83367 0.00034 -0.00238 0.00271 0.00031 1.83398 A10 1.77971 0.00040 -0.00196 0.00135 -0.00062 1.77908 A11 1.95788 0.00018 0.00197 -0.00109 0.00088 1.95877 A12 1.94204 -0.00053 0.00081 -0.00208 -0.00127 1.94077 A13 1.89631 -0.00130 0.00423 -0.00589 -0.00167 1.89464 A14 2.03397 0.00113 0.00508 0.00034 0.00547 2.03945 A15 2.07404 0.00004 -0.00097 -0.00200 -0.00295 2.07110 A16 1.79331 0.00039 0.00138 0.00169 0.00305 1.79636 A17 1.99035 -0.00037 0.00066 -0.00109 -0.00043 1.98992 A18 1.96848 -0.00020 0.00244 -0.00503 -0.00258 1.96590 A19 1.98464 -0.00014 0.00096 0.00085 0.00184 1.98648 A20 1.83172 -0.00018 -0.00236 0.00101 -0.00135 1.83037 A21 1.88944 0.00048 -0.00300 0.00252 -0.00049 1.88895 A22 1.83676 0.00018 0.00036 -0.00055 -0.00024 1.83652 A23 1.90825 -0.00004 0.00140 0.00096 0.00237 1.91062 A24 1.91703 -0.00012 -0.00315 0.00099 -0.00214 1.91489 A25 1.93798 0.00007 0.00159 -0.00101 0.00059 1.93858 A26 1.98079 -0.00014 0.00041 -0.00076 -0.00034 1.98045 A27 1.88227 0.00005 -0.00059 0.00044 -0.00016 1.88211 A28 1.84158 0.00026 -0.00023 -0.00060 -0.00087 1.84071 A29 1.91259 -0.00016 0.00193 -0.00041 0.00153 1.91412 A30 1.92070 -0.00006 -0.00366 0.00134 -0.00231 1.91839 A31 1.97476 -0.00011 0.00256 -0.00136 0.00121 1.97597 A32 1.93573 -0.00001 -0.00133 0.00039 -0.00093 1.93480 A33 1.87855 0.00007 0.00057 0.00068 0.00124 1.87979 A34 1.95671 -0.00015 -0.00070 -0.00024 -0.00093 1.95578 A35 1.90604 0.00031 -0.00001 0.00079 0.00078 1.90682 A36 1.92949 0.00002 0.00072 -0.00050 0.00022 1.92971 A37 1.87530 -0.00001 -0.00138 0.00121 -0.00016 1.87513 A38 1.89191 -0.00009 0.00165 -0.00118 0.00048 1.89239 A39 1.90299 -0.00010 -0.00034 -0.00004 -0.00039 1.90260 A40 1.89222 0.00033 -0.00048 0.00003 -0.00045 1.89177 A41 1.90799 0.00125 -0.00270 0.00342 0.00073 1.90871 A42 1.91208 0.00085 -0.00358 0.00178 -0.00178 1.91030 A43 1.96107 0.00176 0.00588 0.00211 0.00799 1.96906 A44 1.87206 -0.00090 0.00011 -0.00059 -0.00046 1.87160 A45 1.90906 -0.00145 0.00289 -0.00285 0.00003 1.90909 A46 1.89944 -0.00165 -0.00290 -0.00404 -0.00692 1.89252 A47 1.86272 0.00036 -0.00094 0.00145 0.00050 1.86323 D1 -1.20278 0.00011 -0.02273 0.00731 -0.01543 -1.21821 D2 3.06365 -0.00011 -0.02145 0.00637 -0.01507 3.04858 D3 0.93813 0.00026 -0.01932 0.00673 -0.01259 0.92554 D4 0.91922 0.00001 -0.02028 0.00663 -0.01366 0.90556 D5 -1.09754 -0.00021 -0.01900 0.00569 -0.01330 -1.11084 D6 3.06013 0.00017 -0.01687 0.00605 -0.01082 3.04931 D7 3.01245 0.00009 -0.02184 0.00724 -0.01461 2.99785 D8 0.99570 -0.00013 -0.02056 0.00630 -0.01425 0.98144 D9 -1.12982 0.00025 -0.01843 0.00666 -0.01177 -1.14159 D10 -2.81837 0.00015 0.00010 -0.00530 -0.00518 -2.82355 D11 1.06464 0.00035 -0.00846 0.00393 -0.00454 1.06010 D12 -0.68470 0.00024 -0.00199 -0.00460 -0.00657 -0.69127 D13 -3.08487 0.00044 -0.01055 0.00463 -0.00593 -3.09080 D14 1.39462 -0.00006 -0.00125 -0.00677 -0.00801 1.38661 D15 -1.00555 0.00014 -0.00981 0.00246 -0.00737 -1.01292 D16 2.51173 -0.00001 0.01390 0.00466 0.01856 2.53029 D17 -1.64001 -0.00007 0.01788 0.00245 0.02033 -1.61968 D18 0.42243 -0.00012 0.01755 0.00383 0.02138 0.44381 D19 0.38298 0.00031 0.01123 0.00564 0.01686 0.39984 D20 2.51442 0.00025 0.01521 0.00344 0.01864 2.53306 D21 -1.70632 0.00020 0.01487 0.00482 0.01968 -1.68664 D22 -1.70753 0.00011 0.00966 0.00711 0.01678 -1.69075 D23 0.42392 0.00005 0.01364 0.00491 0.01855 0.44247 D24 2.48636 0.00001 0.01331 0.00629 0.01960 2.50596 D25 -3.06171 0.00023 0.00162 -0.00063 0.00099 -3.06071 D26 -0.91051 -0.00007 0.00658 -0.00170 0.00489 -0.90563 D27 1.07075 0.00021 0.00584 -0.00196 0.00387 1.07462 D28 0.69677 -0.00024 -0.00899 0.00302 -0.00599 0.69078 D29 2.85277 -0.00035 -0.00647 0.00461 -0.00187 2.85089 D30 -1.26592 -0.00016 -0.00802 0.00302 -0.00500 -1.27092 D31 3.07730 0.00007 0.00287 -0.00537 -0.00251 3.07479 D32 -1.04989 -0.00004 0.00539 -0.00378 0.00161 -1.04828 D33 1.11461 0.00015 0.00384 -0.00536 -0.00152 1.11310 D34 2.99865 0.00005 0.08690 0.00634 0.09324 3.09190 D35 -1.23776 0.00018 0.08345 0.00864 0.09208 -1.14569 D36 0.87577 -0.00015 0.08121 0.00615 0.08734 0.96310 D37 0.67602 0.00078 0.07478 0.01806 0.09286 0.76888 D38 2.72278 0.00091 0.07133 0.02036 0.09170 2.81448 D39 -1.44687 0.00057 0.06908 0.01788 0.08696 -1.35991 D40 -0.40822 -0.00025 0.01727 -0.00149 0.01577 -0.39245 D41 1.67455 -0.00009 0.02005 -0.00250 0.01755 1.69210 D42 -2.54645 -0.00013 0.01830 -0.00080 0.01750 -2.52895 D43 -2.56802 0.00001 0.01497 -0.00179 0.01318 -2.55484 D44 -0.48525 0.00017 0.01775 -0.00279 0.01495 -0.47030 D45 1.57694 0.00014 0.01600 -0.00110 0.01491 1.59184 D46 1.65346 -0.00038 0.01962 -0.00595 0.01366 1.66711 D47 -2.54696 -0.00022 0.02239 -0.00695 0.01543 -2.53153 D48 -0.48477 -0.00025 0.02065 -0.00526 0.01538 -0.46939 D49 1.25292 -0.00036 0.01760 -0.02075 -0.00313 1.24979 D50 -2.95397 -0.00025 0.01545 -0.01886 -0.00340 -2.95737 D51 -0.86023 -0.00016 0.01546 -0.01873 -0.00326 -0.86349 D52 -2.98167 -0.00021 0.02061 -0.01869 0.00191 -2.97976 D53 -0.90538 -0.00010 0.01845 -0.01681 0.00164 -0.90374 D54 1.18836 -0.00001 0.01847 -0.01667 0.00178 1.19014 D55 -0.95350 -0.00020 0.01630 -0.01531 0.00098 -0.95252 D56 1.12279 -0.00010 0.01414 -0.01343 0.00071 1.12350 D57 -3.06666 -0.00001 0.01415 -0.01329 0.00086 -3.06580 D58 -1.26857 0.00012 0.01236 -0.00822 0.00413 -1.26444 D59 3.07564 -0.00016 0.01095 -0.00851 0.00246 3.07810 D60 0.95052 -0.00014 0.01267 -0.01136 0.00130 0.95183 D61 0.01144 -0.00002 -0.01763 -0.00259 -0.02023 -0.00879 D62 -2.07946 0.00007 -0.02129 -0.00093 -0.02221 -2.10168 D63 2.09078 0.00006 -0.02285 -0.00113 -0.02399 2.06680 D64 -2.05142 -0.00011 -0.02032 -0.00289 -0.02321 -2.07463 D65 2.14087 -0.00003 -0.02398 -0.00123 -0.02520 2.11567 D66 0.02793 -0.00004 -0.02554 -0.00143 -0.02697 0.00096 D67 2.10804 -0.00013 -0.02103 -0.00216 -0.02320 2.08484 D68 0.01713 -0.00004 -0.02468 -0.00050 -0.02519 -0.00805 D69 -2.09580 -0.00005 -0.02624 -0.00071 -0.02696 -2.12277 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.152636 0.001800 NO RMS Displacement 0.028042 0.001200 NO Predicted change in Energy=-9.802178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039764 0.025956 0.013566 2 6 0 -0.014150 -0.002863 1.533903 3 7 0 1.336599 0.048621 2.088931 4 6 0 1.288790 -0.408795 3.456337 5 6 0 0.293422 -1.578550 3.392972 6 6 0 -0.555010 -1.320423 2.131517 7 1 0 -1.618815 -1.217695 2.343074 8 1 0 -0.436799 -2.131117 1.411442 9 1 0 0.841060 -2.517677 3.311607 10 1 0 -0.292683 -1.612478 4.310616 11 6 0 2.647923 -0.787897 4.031227 12 1 0 3.275011 0.088432 4.214502 13 1 0 2.505688 -1.293824 4.987254 14 1 0 3.178763 -1.455622 3.351374 15 8 0 0.662989 0.571721 4.360820 16 1 0 1.275484 1.307441 4.483047 17 6 0 2.134256 1.228746 1.773203 18 1 0 3.093671 1.164345 2.286511 19 1 0 2.341211 1.251326 0.703672 20 1 0 1.635669 2.165542 2.049775 21 8 0 -0.815017 1.122437 1.943650 22 1 0 -0.754611 1.171363 2.909569 23 1 0 0.260652 1.003806 -0.363691 24 1 0 0.620340 -0.739809 -0.396077 25 1 0 -1.057536 -0.162065 -0.331992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520826 0.000000 3 N 2.490387 1.461242 0.000000 4 C 3.715741 2.357580 1.442676 0.000000 5 C 3.755774 2.456324 2.331614 1.537238 0.000000 6 C 2.562017 1.544551 2.335440 2.446592 1.541991 7 H 3.076796 2.169223 3.225309 3.216806 2.211143 8 H 2.600895 2.173268 2.890534 3.182082 2.182891 9 H 4.257110 3.196233 2.885547 2.160739 1.090177 10 H 4.605765 3.221580 3.217094 2.163262 1.089377 11 C 4.901798 3.733569 2.488342 1.523634 2.564406 12 H 5.351588 4.244116 2.876990 2.183374 3.513348 13 H 5.740968 4.465623 3.401353 2.146584 2.741701 14 H 4.867746 3.950747 2.692596 2.163068 2.888258 15 O 4.437380 2.963127 2.426698 1.473474 2.386834 16 H 4.832012 3.475270 2.705578 1.999943 3.237538 17 C 3.044567 2.487925 1.458985 2.495855 3.727363 18 H 4.034925 3.404019 2.090737 2.664743 4.072975 19 H 2.765289 2.794637 2.091575 3.382418 4.408398 20 H 3.395741 2.773086 2.138302 2.953972 4.198099 21 O 2.351279 1.440687 2.409074 3.009799 3.259524 22 H 3.195277 1.954366 2.511406 2.640330 2.982294 23 H 1.090305 2.165586 2.843483 4.200610 4.558745 24 H 1.090844 2.161132 2.703685 3.923964 3.894516 25 H 1.091156 2.143727 3.411325 4.462909 4.207954 6 7 8 9 10 6 C 0.000000 7 H 1.089491 0.000000 8 H 1.090737 1.760523 0.000000 9 H 2.185187 2.946014 2.322279 0.000000 10 H 2.214178 2.405349 2.948723 1.761471 0.000000 11 C 3.761817 4.608649 4.264156 2.602834 3.066783 12 H 4.581785 5.399791 5.153743 3.678470 3.953577 13 H 4.186145 4.899899 4.705924 2.660187 2.896595 14 H 3.930317 4.908161 4.158356 2.567956 3.604954 15 O 3.167574 3.532696 4.148939 3.267558 2.384649 16 H 3.973169 4.396904 4.918368 4.023993 3.318856 17 C 3.722742 4.516124 4.246160 4.251438 4.516752 18 H 4.417122 5.280610 4.908160 4.436481 4.824432 19 H 4.128042 4.946263 4.433869 4.822568 5.305546 20 H 4.117974 4.703614 4.812886 4.914892 4.806598 21 O 2.463831 2.506361 3.318419 4.226621 3.654465 22 H 2.618054 2.602953 3.640297 4.039409 3.150568 23 H 3.506196 3.974172 3.669506 5.123039 5.385190 24 H 2.847331 3.570034 2.514042 4.117821 4.873205 25 H 2.768249 2.930080 2.702229 4.735967 4.923668 11 12 13 14 15 11 C 0.000000 12 H 1.093061 0.000000 13 H 1.090953 1.760578 0.000000 14 H 1.090801 1.771540 1.776320 0.000000 15 O 2.428406 2.660382 2.695963 3.384999 0.000000 16 H 2.545225 2.357161 2.921336 3.540857 0.965077 17 C 3.070729 2.926017 4.102614 3.284425 3.048290 18 H 2.655932 2.215315 3.698964 2.829381 3.249950 19 H 3.914732 3.814476 4.985370 3.878064 4.080812 20 H 3.697785 3.418753 4.620923 4.145857 2.971078 21 O 4.472058 4.791060 5.111645 4.957655 2.886260 22 H 4.083388 4.371892 4.585136 4.750545 2.115489 23 H 5.312680 5.557348 6.241146 5.325962 4.761258 24 H 4.869746 5.384301 5.730770 4.593616 4.934572 25 H 5.758452 6.285246 6.501678 5.760790 5.051844 16 17 18 19 20 16 H 0.000000 17 C 2.843754 0.000000 18 H 2.855005 1.090004 0.000000 19 H 3.927161 1.089604 1.754748 0.000000 20 H 2.605165 1.096662 1.784436 1.773577 0.000000 21 O 3.294382 2.956106 3.923920 3.393513 2.665557 22 H 2.572088 3.104863 3.898401 3.802169 2.727833 23 H 4.961144 2.850843 3.882697 2.351437 3.010834 24 H 5.331632 3.297412 4.115756 2.852273 3.931177 25 H 5.548606 4.068628 5.084136 3.823840 4.282980 21 22 23 24 25 21 O 0.000000 22 H 0.969042 0.000000 23 H 2.548521 3.431190 0.000000 24 H 3.317006 4.058370 1.780623 0.000000 25 H 2.624368 3.518168 1.760080 1.775715 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461025 -0.293625 -0.722840 2 6 0 1.188784 0.152052 -0.018791 3 7 0 0.007633 -0.604225 -0.428862 4 6 0 -1.168452 0.144697 -0.058387 5 6 0 -0.767221 1.594239 -0.376100 6 6 0 0.774665 1.600567 -0.359304 7 1 0 1.193309 2.284654 0.378092 8 1 0 1.172493 1.881024 -1.335410 9 1 0 -1.149639 1.870012 -1.359051 10 1 0 -1.211876 2.267482 0.355862 11 6 0 -2.440581 -0.310082 -0.762891 12 1 0 -2.788892 -1.279096 -0.396187 13 1 0 -3.234174 0.414748 -0.575776 14 1 0 -2.276225 -0.387278 -1.838472 15 8 0 -1.415697 0.130424 1.394126 16 1 0 -1.728639 -0.748467 1.641091 17 6 0 0.027812 -2.042234 -0.183184 18 1 0 -0.925761 -2.474140 -0.486935 19 1 0 0.801295 -2.504227 -0.795985 20 1 0 0.222307 -2.291614 0.866888 21 8 0 1.467909 0.006869 1.387121 22 1 0 0.646642 0.214183 1.857846 23 1 0 2.768442 -1.283464 -0.384493 24 1 0 2.316578 -0.308021 -1.803982 25 1 0 3.266822 0.401737 -0.482451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9456829 1.2120037 1.0625717 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 630.1800649962 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.81D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000664 0.000826 0.001299 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.134249598 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015874 -0.000425769 -0.000074490 2 6 -0.002183667 -0.000053915 -0.000143486 3 7 0.004061169 0.000908559 -0.003358550 4 6 -0.001223359 -0.000303253 0.003012827 5 6 0.000034622 -0.000235469 -0.000131455 6 6 -0.000379236 0.000048027 0.000319197 7 1 0.000116193 0.000078893 -0.000115691 8 1 0.000043703 -0.000031981 0.000003570 9 1 0.000058685 -0.000045757 0.000015767 10 1 0.000160678 0.000090501 -0.000099015 11 6 -0.000117523 -0.000334896 0.000162480 12 1 0.000110824 -0.000051783 -0.000481737 13 1 0.000113686 0.000180821 0.000021176 14 1 -0.000018995 -0.000069989 0.000047184 15 8 -0.000054419 0.000092580 -0.000264165 16 1 -0.000167740 -0.000046380 0.000196665 17 6 -0.001615817 -0.002494241 0.001899445 18 1 0.000158458 0.000785651 -0.000519728 19 1 -0.000032524 0.000991064 -0.000270822 20 1 0.000898489 0.000748675 -0.000225022 21 8 -0.000356734 -0.000450336 0.000050833 22 1 0.000186766 0.000353862 0.000010448 23 1 0.000170648 0.000012267 -0.000070268 24 1 -0.000010724 0.000068497 0.000055522 25 1 0.000062692 0.000184374 -0.000040682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061169 RMS 0.000906686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002425765 RMS 0.000391724 Search for a local minimum. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.99D-04 DEPred=-9.80D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 1.5177D+00 7.4934D-01 Trust test= 2.03D+00 RLast= 2.50D-01 DXMaxT set to 9.02D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00363 0.00514 0.00568 0.00798 Eigenvalues --- 0.01092 0.01296 0.02344 0.02836 0.03496 Eigenvalues --- 0.04716 0.05009 0.05254 0.05513 0.05571 Eigenvalues --- 0.05637 0.05788 0.05814 0.05872 0.06865 Eigenvalues --- 0.06975 0.07120 0.07235 0.07631 0.08110 Eigenvalues --- 0.08698 0.09667 0.10037 0.12540 0.14159 Eigenvalues --- 0.15958 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16018 0.16029 0.16612 Eigenvalues --- 0.17259 0.17774 0.19484 0.21609 0.26038 Eigenvalues --- 0.26832 0.28681 0.30407 0.30708 0.34239 Eigenvalues --- 0.34571 0.34679 0.34698 0.34750 0.34761 Eigenvalues --- 0.34780 0.34807 0.34808 0.34866 0.34896 Eigenvalues --- 0.34952 0.35021 0.35482 0.36427 0.38824 Eigenvalues --- 0.40642 0.45289 0.53621 0.54416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-3.59009007D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.83312 -0.04086 -2.00000 0.74786 0.45989 Iteration 1 RMS(Cart)= 0.03198057 RMS(Int)= 0.00114411 Iteration 2 RMS(Cart)= 0.00121106 RMS(Int)= 0.00012174 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00012174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87394 0.00012 0.00172 -0.00149 0.00023 2.87418 R2 2.06038 0.00008 0.00062 -0.00036 0.00026 2.06064 R3 2.06140 -0.00008 -0.00030 -0.00004 -0.00034 2.06106 R4 2.06199 -0.00008 -0.00054 0.00024 -0.00030 2.06168 R5 2.76135 0.00197 0.01188 -0.00101 0.01076 2.77211 R6 2.91878 0.00020 0.00043 -0.00079 -0.00035 2.91842 R7 2.72250 0.00004 0.00061 -0.00120 -0.00059 2.72192 R8 2.72626 0.00243 0.01163 0.00111 0.01266 2.73893 R9 2.75708 -0.00049 -0.00149 -0.00361 -0.00509 2.75199 R10 2.90496 0.00000 -0.00102 -0.00017 -0.00113 2.90383 R11 2.87925 0.00005 0.00126 -0.00186 -0.00060 2.87865 R12 2.78446 0.00008 0.00150 -0.00200 -0.00050 2.78396 R13 2.91394 0.00026 0.00036 -0.00195 -0.00147 2.91247 R14 2.06014 0.00007 0.00023 -0.00026 -0.00003 2.06011 R15 2.05862 -0.00017 -0.00107 0.00048 -0.00059 2.05803 R16 2.05884 -0.00013 -0.00132 0.00051 -0.00080 2.05804 R17 2.06119 0.00003 0.00041 -0.00015 0.00026 2.06145 R18 2.06558 -0.00006 -0.00006 -0.00041 -0.00047 2.06511 R19 2.06160 -0.00008 -0.00059 0.00025 -0.00034 2.06126 R20 2.06132 0.00000 -0.00006 0.00006 0.00001 2.06133 R21 1.82373 -0.00012 -0.00025 -0.00009 -0.00034 1.82339 R22 2.05981 -0.00015 0.00003 0.00022 0.00026 2.06006 R23 2.05905 0.00028 0.00215 -0.00121 0.00094 2.05999 R24 2.07239 0.00017 0.00091 0.00115 0.00206 2.07445 R25 1.83122 0.00004 -0.00016 0.00035 0.00019 1.83142 A1 1.93719 0.00002 -0.00020 0.00043 0.00025 1.93744 A2 1.93041 -0.00007 -0.00110 0.00027 -0.00081 1.92960 A3 1.90607 0.00014 0.00238 -0.00114 0.00125 1.90732 A4 1.91019 -0.00006 -0.00219 0.00084 -0.00133 1.90886 A5 1.87755 -0.00006 -0.00015 -0.00039 -0.00054 1.87701 A6 1.90133 0.00003 0.00128 -0.00005 0.00123 1.90256 A7 1.97644 -0.00033 -0.00442 0.00109 -0.00339 1.97305 A8 1.97911 0.00014 0.00031 -0.00190 -0.00170 1.97740 A9 1.83398 0.00012 0.00222 -0.00021 0.00210 1.83608 A10 1.77908 0.00011 0.00222 -0.00018 0.00222 1.78131 A11 1.95877 0.00017 0.00195 -0.00055 0.00132 1.96009 A12 1.94077 -0.00022 -0.00244 0.00178 -0.00070 1.94008 A13 1.89464 -0.00095 -0.00707 -0.00101 -0.00770 1.88694 A14 2.03945 0.00074 0.00191 -0.00025 0.00168 2.04112 A15 2.07110 0.00002 -0.01045 -0.00101 -0.01116 2.05993 A16 1.79636 0.00014 0.00159 0.00163 0.00345 1.79981 A17 1.98992 -0.00031 -0.00557 0.00030 -0.00531 1.98460 A18 1.96590 0.00002 -0.00286 0.00008 -0.00285 1.96305 A19 1.98648 -0.00002 0.00118 -0.00027 0.00081 1.98729 A20 1.83037 -0.00016 0.00111 -0.00134 -0.00018 1.83019 A21 1.88895 0.00032 0.00467 -0.00046 0.00425 1.89321 A22 1.83652 0.00026 0.00010 -0.00005 0.00073 1.83725 A23 1.91062 -0.00006 -0.00005 0.00193 0.00162 1.91225 A24 1.91489 -0.00018 -0.00419 0.00127 -0.00308 1.91181 A25 1.93858 0.00003 0.00134 -0.00023 0.00091 1.93949 A26 1.98045 -0.00010 0.00173 -0.00211 -0.00057 1.97988 A27 1.88211 0.00005 0.00088 -0.00060 0.00040 1.88250 A28 1.84071 0.00036 0.00141 0.00023 0.00227 1.84299 A29 1.91412 -0.00018 -0.00307 0.00152 -0.00181 1.91231 A30 1.91839 -0.00010 -0.00123 0.00015 -0.00120 1.91720 A31 1.97597 -0.00008 0.00261 -0.00100 0.00147 1.97744 A32 1.93480 -0.00007 -0.00059 -0.00124 -0.00200 1.93279 A33 1.87979 0.00007 0.00068 0.00037 0.00114 1.88093 A34 1.95578 -0.00012 -0.00175 0.00013 -0.00161 1.95417 A35 1.90682 0.00021 0.00413 -0.00085 0.00328 1.91010 A36 1.92971 -0.00003 -0.00148 -0.00064 -0.00212 1.92758 A37 1.87513 0.00006 0.00238 0.00137 0.00376 1.87889 A38 1.89239 -0.00008 -0.00347 0.00008 -0.00339 1.88900 A39 1.90260 -0.00004 0.00025 -0.00002 0.00022 1.90282 A40 1.89177 0.00038 0.00199 0.00048 0.00247 1.89424 A41 1.90871 0.00098 0.01171 -0.00182 0.00988 1.91860 A42 1.91030 0.00067 0.00649 -0.00238 0.00421 1.91452 A43 1.96906 0.00122 0.01593 -0.00215 0.01372 1.98278 A44 1.87160 -0.00068 -0.00685 0.00263 -0.00404 1.86756 A45 1.90909 -0.00112 -0.01259 0.00315 -0.00960 1.89949 A46 1.89252 -0.00118 -0.01639 0.00084 -0.01551 1.87701 A47 1.86323 0.00031 -0.00094 0.00257 0.00163 1.86486 D1 -1.21821 0.00008 0.02045 -0.00587 0.01468 -1.20353 D2 3.04858 0.00007 0.02048 -0.00509 0.01529 3.06387 D3 0.92554 0.00017 0.02176 -0.00604 0.01573 0.94127 D4 0.90556 -0.00003 0.01684 -0.00433 0.01260 0.91816 D5 -1.11084 -0.00004 0.01687 -0.00355 0.01322 -1.09762 D6 3.04931 0.00007 0.01815 -0.00450 0.01365 3.06297 D7 2.99785 0.00006 0.01925 -0.00494 0.01441 3.01225 D8 0.98144 0.00005 0.01929 -0.00416 0.01503 0.99647 D9 -1.14159 0.00015 0.02057 -0.00511 0.01546 -1.12613 D10 -2.82355 0.00014 0.00538 0.00008 0.00534 -2.81821 D11 1.06010 0.00040 0.02591 0.00302 0.02900 1.08911 D12 -0.69127 0.00021 0.00482 -0.00176 0.00295 -0.68832 D13 -3.09080 0.00046 0.02534 0.00118 0.02661 -3.06419 D14 1.38661 0.00010 0.00415 -0.00002 0.00406 1.39066 D15 -1.01292 0.00035 0.02468 0.00291 0.02772 -0.98520 D16 2.53029 -0.00004 -0.00914 0.00771 -0.00146 2.52882 D17 -1.61968 -0.00003 -0.00687 0.00750 0.00065 -1.61903 D18 0.44381 -0.00011 -0.00866 0.00896 0.00024 0.44405 D19 0.39984 0.00022 -0.00538 0.00751 0.00209 0.40193 D20 2.53306 0.00023 -0.00311 0.00729 0.00420 2.53726 D21 -1.68664 0.00015 -0.00491 0.00875 0.00379 -1.68285 D22 -1.69075 0.00006 -0.00778 0.00742 -0.00040 -1.69115 D23 0.44247 0.00007 -0.00551 0.00720 0.00171 0.44418 D24 2.50596 -0.00001 -0.00731 0.00867 0.00130 2.50726 D25 -3.06071 0.00033 0.01805 0.00816 0.02620 -3.03452 D26 -0.90563 0.00010 0.01524 0.00904 0.02421 -0.88141 D27 1.07462 0.00020 0.01765 0.00959 0.02733 1.10195 D28 0.69078 -0.00013 0.00042 -0.00396 -0.00333 0.68745 D29 2.85089 -0.00023 -0.00007 -0.00300 -0.00300 2.84789 D30 -1.27092 -0.00003 -0.00054 -0.00332 -0.00379 -1.27471 D31 3.07479 -0.00005 -0.01456 -0.00659 -0.02097 3.05382 D32 -1.04828 -0.00015 -0.01506 -0.00563 -0.02065 -1.06893 D33 1.11310 0.00005 -0.01553 -0.00595 -0.02144 1.09166 D34 3.09190 -0.00007 0.01013 0.06423 0.07446 -3.11683 D35 -1.14569 0.00007 0.01291 0.06499 0.07781 -1.06788 D36 0.96310 -0.00016 0.00729 0.06296 0.07015 1.03325 D37 0.76888 0.00058 0.03066 0.06742 0.09824 0.86712 D38 2.81448 0.00071 0.03344 0.06818 0.10159 2.91607 D39 -1.35991 0.00048 0.02782 0.06615 0.09393 -1.26598 D40 -0.39245 -0.00024 -0.00757 0.00802 0.00046 -0.39199 D41 1.69210 -0.00009 -0.00595 0.00871 0.00278 1.69487 D42 -2.52895 -0.00017 -0.00739 0.00988 0.00240 -2.52655 D43 -2.55484 0.00006 -0.00255 0.00669 0.00418 -2.55066 D44 -0.47030 0.00020 -0.00093 0.00737 0.00650 -0.46380 D45 1.59184 0.00012 -0.00238 0.00855 0.00612 1.59796 D46 1.66711 -0.00022 -0.00964 0.00826 -0.00132 1.66579 D47 -2.53153 -0.00007 -0.00802 0.00894 0.00100 -2.53053 D48 -0.46939 -0.00015 -0.00946 0.01012 0.00062 -0.46877 D49 1.24979 -0.00024 -0.06011 -0.00186 -0.06201 1.18778 D50 -2.95737 -0.00011 -0.05550 -0.00063 -0.05617 -3.01354 D51 -0.86349 -0.00003 -0.05350 -0.00160 -0.05513 -0.91862 D52 -2.97976 -0.00029 -0.06110 0.00030 -0.06076 -3.04052 D53 -0.90374 -0.00016 -0.05648 0.00153 -0.05492 -0.95866 D54 1.19014 -0.00009 -0.05448 0.00057 -0.05388 1.13626 D55 -0.95252 -0.00029 -0.05591 -0.00182 -0.05772 -1.01024 D56 1.12350 -0.00015 -0.05129 -0.00059 -0.05188 1.07162 D57 -3.06580 -0.00008 -0.04930 -0.00156 -0.05084 -3.11664 D58 -1.26444 0.00001 -0.01478 -0.00322 -0.01789 -1.28233 D59 3.07810 -0.00007 -0.01597 -0.00443 -0.02056 3.05754 D60 0.95183 -0.00013 -0.02054 -0.00313 -0.02362 0.92821 D61 -0.00879 0.00005 0.00806 -0.00942 -0.00146 -0.01025 D62 -2.10168 0.00009 0.00943 -0.01087 -0.00157 -2.10324 D63 2.06680 0.00011 0.00715 -0.00975 -0.00261 2.06419 D64 -2.07463 -0.00005 0.00736 -0.01156 -0.00430 -2.07893 D65 2.11567 -0.00001 0.00874 -0.01302 -0.00440 2.11127 D66 0.00096 0.00001 0.00646 -0.01189 -0.00545 -0.00449 D67 2.08484 -0.00006 0.00397 -0.00909 -0.00509 2.07975 D68 -0.00805 -0.00002 0.00535 -0.01054 -0.00519 -0.01324 D69 -2.12277 -0.00000 0.00307 -0.00941 -0.00623 -2.12900 Item Value Threshold Converged? Maximum Force 0.002426 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.184066 0.001800 NO RMS Displacement 0.032008 0.001200 NO Predicted change in Energy=-3.912102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035417 0.011878 0.006871 2 6 0 -0.013226 -0.007959 1.527528 3 7 0 1.343361 0.048277 2.082874 4 6 0 1.287473 -0.411489 3.456258 5 6 0 0.290338 -1.578959 3.392999 6 6 0 -0.553940 -1.323528 2.129164 7 1 0 -1.618183 -1.219797 2.335778 8 1 0 -0.431710 -2.136473 1.412096 9 1 0 0.834832 -2.520431 3.318099 10 1 0 -0.298106 -1.605409 4.309019 11 6 0 2.646112 -0.791888 4.030615 12 1 0 3.295141 0.078352 4.155839 13 1 0 2.510570 -1.247440 5.012393 14 1 0 3.151190 -1.502855 3.375421 15 8 0 0.659982 0.573124 4.354668 16 1 0 1.279068 1.300154 4.493165 17 6 0 2.126669 1.240984 1.791911 18 1 0 3.118296 1.151704 2.235881 19 1 0 2.266846 1.334731 0.714932 20 1 0 1.661665 2.169753 2.147179 21 8 0 -0.816448 1.117299 1.931650 22 1 0 -0.738813 1.186227 2.895217 23 1 0 0.279279 0.983176 -0.376034 24 1 0 0.616552 -0.764213 -0.395829 25 1 0 -1.054388 -0.164297 -0.340883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520949 0.000000 3 N 2.492417 1.466935 0.000000 4 C 3.718541 2.361070 1.449377 0.000000 5 C 3.755362 2.457677 2.339484 1.536641 0.000000 6 C 2.560528 1.544363 2.341739 2.446179 1.541210 7 H 3.073431 2.167419 3.231519 3.217401 2.211146 8 H 2.597522 2.172332 2.893779 3.179585 2.180861 9 H 4.258421 3.199666 2.895280 2.161390 1.090162 10 H 4.603596 3.220200 3.222547 2.160255 1.089062 11 C 4.901750 3.735247 2.489324 1.523315 2.564314 12 H 5.320805 4.226199 2.847373 2.181763 3.515316 13 H 5.755275 4.477739 3.409303 2.148566 2.767991 14 H 4.878116 3.957645 2.710155 2.161263 2.861918 15 O 4.438684 2.963711 2.429716 1.473210 2.385981 16 H 4.849161 3.489439 2.716769 2.001242 3.236857 17 C 3.061321 2.491768 1.456290 2.490978 3.726617 18 H 4.026611 3.413651 2.095557 2.699039 4.097901 19 H 2.748037 2.768006 2.092619 3.394603 4.423598 20 H 3.481010 2.816320 2.146186 2.918308 4.181561 21 O 2.353028 1.440377 2.414633 3.014649 3.260418 22 H 3.196311 1.955282 2.508043 2.640700 2.992189 23 H 1.090445 2.165977 2.837698 4.200953 4.557441 24 H 1.090664 2.160519 2.707833 3.925955 3.889145 25 H 1.090995 2.144626 3.415989 4.468075 4.213245 6 7 8 9 10 6 C 0.000000 7 H 1.089066 0.000000 8 H 1.090875 1.761023 0.000000 9 H 2.185138 2.945146 2.320431 0.000000 10 H 2.212843 2.405198 2.948227 1.761459 0.000000 11 C 3.760118 4.608665 4.258819 2.603128 3.067204 12 H 4.570350 5.398015 5.130594 3.675404 3.971137 13 H 4.208327 4.920532 4.733871 2.701710 2.917454 14 H 3.913221 4.889571 4.134403 2.530664 3.574879 15 O 3.166033 3.532778 4.146377 3.267282 2.380340 16 H 3.978960 4.404377 4.922414 4.021815 3.311145 17 C 3.725067 4.513885 4.254031 4.259851 4.507473 18 H 4.429840 5.297946 4.908490 4.457576 4.855036 19 H 4.125921 4.924044 4.451685 4.867177 5.304796 20 H 4.136694 4.720384 4.844188 4.904338 4.771383 21 O 2.462836 2.503621 3.317378 4.228717 3.651534 22 H 2.630567 2.622063 3.651616 4.049012 3.160109 23 H 3.505874 3.975849 3.665396 5.121574 5.383666 24 H 2.838745 3.558550 2.500109 4.114026 4.866189 25 H 2.774058 2.931973 2.711115 4.744330 4.926495 11 12 13 14 15 11 C 0.000000 12 H 1.092811 0.000000 13 H 1.090774 1.762657 0.000000 14 H 1.090806 1.769178 1.776319 0.000000 15 O 2.431662 2.688568 2.678010 3.387438 0.000000 16 H 2.541534 2.381415 2.876878 3.551204 0.964894 17 C 3.068254 2.881873 4.087926 3.329535 3.027364 18 H 2.687300 2.206717 3.719442 2.889000 3.296562 19 H 3.957285 3.804697 5.019480 3.989005 4.050893 20 H 3.645241 3.328200 4.539527 4.149135 2.902688 21 O 4.476603 4.788694 5.113905 4.969089 2.889115 22 H 4.081640 4.369135 4.578609 4.753303 2.112467 23 H 5.307665 5.518333 6.244154 5.338693 4.763677 24 H 4.869629 5.348124 5.750624 4.603511 4.935340 25 H 5.761733 6.260814 6.522246 5.769709 5.052826 16 17 18 19 20 16 H 0.000000 17 C 2.831731 0.000000 18 H 2.915498 1.090139 0.000000 19 H 3.905374 1.090102 1.752641 0.000000 20 H 2.531054 1.097750 1.779344 1.764890 0.000000 21 O 3.314512 2.949028 3.946638 3.321804 2.700955 22 H 2.576483 3.071037 3.913209 3.716138 2.699848 23 H 4.980879 2.859948 3.861414 2.294389 3.112163 24 H 5.348159 3.329786 4.105528 2.891855 4.020859 25 H 5.563961 4.079553 5.077683 3.793735 4.360641 21 22 23 24 25 21 O 0.000000 22 H 0.969144 0.000000 23 H 2.558126 3.432029 0.000000 24 H 3.318243 4.058597 1.779751 0.000000 25 H 2.619830 3.520774 1.759715 1.776220 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461474 -0.285898 -0.734161 2 6 0 1.191640 0.149756 -0.019311 3 7 0 0.006942 -0.605163 -0.441787 4 6 0 -1.169099 0.150456 -0.058825 5 6 0 -0.762212 1.602528 -0.354111 6 6 0 0.778921 1.603268 -0.338725 7 1 0 1.201932 2.274804 0.407040 8 1 0 1.174847 1.895242 -1.312379 9 1 0 -1.145508 1.897564 -1.331092 10 1 0 -1.203185 2.263071 0.391062 11 6 0 -2.440118 -0.290810 -0.773168 12 1 0 -2.756736 -1.290082 -0.464226 13 1 0 -3.249204 0.400901 -0.535041 14 1 0 -2.286562 -0.300115 -1.853072 15 8 0 -1.413390 0.114381 1.393542 16 1 0 -1.747529 -0.760270 1.626692 17 6 0 0.012253 -2.038863 -0.186336 18 1 0 -0.905864 -2.487358 -0.566228 19 1 0 0.839765 -2.504369 -0.721920 20 1 0 0.119110 -2.295754 0.875570 21 8 0 1.472835 -0.014458 1.383775 22 1 0 0.646713 0.162853 1.858457 23 1 0 2.761442 -1.287005 -0.422915 24 1 0 2.316702 -0.271323 -1.815076 25 1 0 3.272765 0.395976 -0.475071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9445116 1.2113227 1.0617336 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 629.9130031273 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.83D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 -0.005955 0.000297 0.001430 Ang= -0.70 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.134526040 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121183 -0.000056287 0.000056205 2 6 -0.000568126 0.000748252 0.000018178 3 7 0.000914883 -0.000567871 -0.000287182 4 6 -0.000674466 0.000568795 0.001247265 5 6 0.000238305 0.000163325 -0.000009256 6 6 0.000282484 -0.000074386 -0.000295633 7 1 -0.000051588 0.000039675 -0.000008478 8 1 -0.000144358 0.000009597 0.000020267 9 1 0.000038729 0.000001838 0.000001679 10 1 0.000016708 -0.000072746 0.000019980 11 6 -0.000166812 -0.000061448 -0.000161907 12 1 0.000063320 0.000036301 0.000009260 13 1 -0.000068132 0.000024446 0.000025254 14 1 -0.000004966 0.000034533 -0.000019437 15 8 0.000395017 -0.000289674 -0.000644809 16 1 0.000022396 -0.000002363 0.000088373 17 6 -0.000375297 0.000457807 -0.000140556 18 1 0.000000140 -0.000359682 -0.000170810 19 1 -0.000157022 -0.000110342 0.000095342 20 1 -0.000127547 -0.000057184 0.000256236 21 8 0.000333813 -0.000375538 -0.000072770 22 1 -0.000014800 -0.000089480 -0.000020495 23 1 0.000007269 -0.000038976 -0.000040366 24 1 -0.000025528 0.000003389 0.000043773 25 1 -0.000055604 0.000068021 -0.000010114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247265 RMS 0.000293123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711454 RMS 0.000126635 Search for a local minimum. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.76D-04 DEPred=-3.91D-05 R= 7.07D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.5177D+00 8.7041D-01 Trust test= 7.07D+00 RLast= 2.90D-01 DXMaxT set to 9.02D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00337 0.00399 0.00520 0.00779 Eigenvalues --- 0.01091 0.01298 0.01984 0.02849 0.03334 Eigenvalues --- 0.04717 0.05008 0.05187 0.05496 0.05520 Eigenvalues --- 0.05628 0.05766 0.05796 0.05862 0.06879 Eigenvalues --- 0.06911 0.07134 0.07223 0.07546 0.07987 Eigenvalues --- 0.08674 0.09512 0.10050 0.12486 0.14159 Eigenvalues --- 0.15949 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16014 0.16028 0.16647 Eigenvalues --- 0.17237 0.17672 0.19445 0.20941 0.26036 Eigenvalues --- 0.26690 0.28726 0.30421 0.30778 0.34237 Eigenvalues --- 0.34340 0.34589 0.34682 0.34704 0.34751 Eigenvalues --- 0.34774 0.34780 0.34807 0.34809 0.34883 Eigenvalues --- 0.34913 0.34979 0.35279 0.35996 0.37181 Eigenvalues --- 0.40568 0.46530 0.53623 0.54413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.09307805D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.37345 1.72729 -0.16052 -2.00000 0.59628 RFO-DIIS coefs: 0.46350 Iteration 1 RMS(Cart)= 0.01166681 RMS(Int)= 0.00022308 Iteration 2 RMS(Cart)= 0.00020610 RMS(Int)= 0.00010263 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87418 -0.00005 0.00180 -0.00169 0.00011 2.87429 R2 2.06064 -0.00002 0.00029 -0.00030 -0.00001 2.06063 R3 2.06106 -0.00003 0.00001 -0.00007 -0.00006 2.06100 R4 2.06168 0.00004 -0.00035 0.00033 -0.00003 2.06165 R5 2.77211 0.00000 0.00246 -0.00097 0.00139 2.77350 R6 2.91842 -0.00009 0.00042 -0.00081 -0.00040 2.91802 R7 2.72192 -0.00057 0.00219 -0.00233 -0.00014 2.72178 R8 2.73893 0.00020 0.00114 0.00082 0.00188 2.74080 R9 2.75199 -0.00042 0.00137 -0.00279 -0.00141 2.75058 R10 2.90383 -0.00016 0.00083 -0.00084 0.00005 2.90388 R11 2.87865 -0.00022 0.00216 -0.00229 -0.00013 2.87851 R12 2.78396 -0.00071 0.00339 -0.00354 -0.00015 2.78381 R13 2.91247 0.00025 0.00120 -0.00144 -0.00013 2.91233 R14 2.06011 0.00002 0.00027 -0.00027 -0.00001 2.06010 R15 2.05803 0.00001 -0.00070 0.00059 -0.00011 2.05792 R16 2.05804 0.00005 -0.00075 0.00061 -0.00014 2.05790 R17 2.06145 -0.00004 0.00032 -0.00025 0.00007 2.06152 R18 2.06511 0.00007 0.00020 -0.00025 -0.00005 2.06506 R19 2.06126 0.00002 -0.00042 0.00035 -0.00007 2.06119 R20 2.06133 -0.00001 0.00005 -0.00003 0.00002 2.06135 R21 1.82339 0.00002 0.00002 -0.00005 -0.00002 1.82336 R22 2.06006 -0.00004 -0.00024 0.00029 0.00006 2.06012 R23 2.05999 -0.00012 0.00080 -0.00093 -0.00014 2.05986 R24 2.07445 0.00009 0.00013 0.00056 0.00069 2.07514 R25 1.83142 -0.00003 -0.00027 0.00029 0.00002 1.83144 A1 1.93744 0.00008 0.00009 0.00025 0.00035 1.93779 A2 1.92960 -0.00006 -0.00010 -0.00000 -0.00009 1.92951 A3 1.90732 -0.00001 0.00077 -0.00084 -0.00007 1.90726 A4 1.90886 -0.00001 -0.00046 0.00045 0.00002 1.90888 A5 1.87701 -0.00004 -0.00018 -0.00012 -0.00031 1.87670 A6 1.90256 0.00004 -0.00016 0.00025 0.00009 1.90265 A7 1.97305 -0.00000 0.00033 -0.00012 0.00017 1.97322 A8 1.97740 -0.00002 -0.00001 -0.00056 -0.00065 1.97676 A9 1.83608 0.00005 0.00034 0.00027 0.00067 1.83676 A10 1.78131 -0.00007 0.00002 -0.00043 -0.00028 1.78102 A11 1.96009 0.00001 0.00115 -0.00078 0.00032 1.96040 A12 1.94008 0.00003 -0.00188 0.00164 -0.00027 1.93980 A13 1.88694 0.00006 -0.00161 -0.00046 -0.00175 1.88520 A14 2.04112 -0.00023 0.00381 -0.00336 0.00050 2.04162 A15 2.05993 0.00001 -0.00324 0.00015 -0.00276 2.05718 A16 1.79981 -0.00012 0.00081 -0.00021 0.00078 1.80059 A17 1.98460 0.00009 -0.00140 0.00058 -0.00086 1.98375 A18 1.96305 -0.00006 -0.00150 0.00032 -0.00124 1.96181 A19 1.98729 -0.00002 0.00138 -0.00080 0.00050 1.98778 A20 1.83019 0.00015 -0.00007 0.00034 0.00032 1.83051 A21 1.89321 -0.00003 0.00078 -0.00024 0.00056 1.89376 A22 1.83725 0.00005 -0.00064 0.00016 0.00007 1.83732 A23 1.91225 -0.00003 0.00038 0.00050 0.00068 1.91293 A24 1.91181 -0.00001 -0.00319 0.00250 -0.00083 1.91098 A25 1.93949 0.00003 0.00129 -0.00085 0.00027 1.93976 A26 1.97988 -0.00003 0.00170 -0.00165 -0.00010 1.97978 A27 1.88250 -0.00001 0.00034 -0.00051 -0.00008 1.88243 A28 1.84299 -0.00002 -0.00077 0.00019 -0.00010 1.84288 A29 1.91231 -0.00001 -0.00033 0.00038 -0.00015 1.91216 A30 1.91720 0.00002 -0.00198 0.00169 -0.00038 1.91681 A31 1.97744 -0.00002 0.00236 -0.00187 0.00038 1.97782 A32 1.93279 0.00007 0.00007 -0.00006 -0.00012 1.93267 A33 1.88093 -0.00004 0.00046 -0.00019 0.00034 1.88126 A34 1.95417 0.00005 -0.00101 0.00071 -0.00029 1.95388 A35 1.91010 -0.00010 0.00176 -0.00139 0.00038 1.91048 A36 1.92758 -0.00001 0.00039 -0.00070 -0.00031 1.92728 A37 1.87889 0.00002 -0.00074 0.00129 0.00056 1.87945 A38 1.88900 -0.00002 -0.00032 -0.00006 -0.00038 1.88862 A39 1.90282 0.00006 -0.00015 0.00021 0.00006 1.90288 A40 1.89424 0.00007 0.00002 0.00026 0.00028 1.89452 A41 1.91860 -0.00031 0.00367 -0.00287 0.00074 1.91933 A42 1.91452 -0.00014 0.00163 -0.00195 -0.00022 1.91429 A43 1.98278 -0.00017 0.00962 -0.00606 0.00346 1.98623 A44 1.86756 0.00012 -0.00368 0.00307 -0.00046 1.86710 A45 1.89949 0.00030 -0.00431 0.00387 -0.00066 1.89882 A46 1.87701 0.00023 -0.00783 0.00465 -0.00315 1.87386 A47 1.86486 -0.00011 -0.00132 0.00135 0.00004 1.86490 D1 -1.20353 -0.00003 -0.00254 0.00168 -0.00079 -1.20432 D2 3.06387 0.00007 -0.00271 0.00269 -0.00010 3.06377 D3 0.94127 0.00002 -0.00067 0.00082 0.00016 0.94143 D4 0.91816 -0.00002 -0.00308 0.00242 -0.00059 0.91757 D5 -1.09762 0.00008 -0.00325 0.00343 0.00009 -1.09753 D6 3.06297 0.00002 -0.00121 0.00156 0.00036 3.06332 D7 3.01225 -0.00002 -0.00285 0.00220 -0.00058 3.01167 D8 0.99647 0.00008 -0.00302 0.00321 0.00011 0.99658 D9 -1.12613 0.00002 -0.00098 0.00134 0.00037 -1.12576 D10 -2.81821 -0.00008 -0.00150 -0.00044 -0.00204 -2.82025 D11 1.08911 0.00007 0.00020 0.00319 0.00347 1.09258 D12 -0.68832 -0.00014 -0.00138 -0.00145 -0.00291 -0.69124 D13 -3.06419 0.00000 0.00031 0.00218 0.00259 -3.06160 D14 1.39066 -0.00015 -0.00305 -0.00014 -0.00325 1.38741 D15 -0.98520 -0.00000 -0.00135 0.00349 0.00225 -0.98295 D16 2.52882 0.00002 0.00377 0.00178 0.00552 2.53435 D17 -1.61903 -0.00003 0.00596 -0.00014 0.00583 -1.61320 D18 0.44405 -0.00007 0.00511 0.00086 0.00592 0.44997 D19 0.40193 0.00007 0.00338 0.00250 0.00584 0.40777 D20 2.53726 0.00003 0.00556 0.00057 0.00615 2.54341 D21 -1.68285 -0.00002 0.00472 0.00157 0.00624 -1.67661 D22 -1.69115 0.00009 0.00290 0.00288 0.00576 -1.68539 D23 0.44418 0.00004 0.00508 0.00096 0.00607 0.45025 D24 2.50726 0.00000 0.00424 0.00196 0.00616 2.51342 D25 -3.03452 -0.00004 0.00067 0.00240 0.00306 -3.03146 D26 -0.88141 -0.00000 0.00198 0.00197 0.00390 -0.87751 D27 1.10195 -0.00007 0.00153 0.00198 0.00357 1.10552 D28 0.68745 0.00012 -0.00094 0.00007 -0.00070 0.68675 D29 2.84789 0.00006 0.00064 -0.00073 -0.00005 2.84784 D30 -1.27471 0.00004 -0.00068 -0.00034 -0.00097 -1.27568 D31 3.05382 -0.00015 0.00060 -0.00538 -0.00462 3.04920 D32 -1.06893 -0.00021 0.00217 -0.00618 -0.00397 -1.07290 D33 1.09166 -0.00023 0.00085 -0.00580 -0.00489 1.08677 D34 -3.11683 0.00014 0.01703 0.01990 0.03703 -3.07979 D35 -1.06788 0.00003 0.01608 0.02079 0.03678 -1.03110 D36 1.03325 0.00011 0.01376 0.02128 0.03490 1.06816 D37 0.86712 0.00030 0.01787 0.02439 0.04245 0.90957 D38 2.91607 0.00018 0.01692 0.02528 0.04219 2.95826 D39 -1.26598 0.00026 0.01460 0.02577 0.04032 -1.22566 D40 -0.39199 -0.00003 0.00228 0.00141 0.00371 -0.38828 D41 1.69487 0.00002 0.00364 0.00076 0.00442 1.69929 D42 -2.52655 -0.00001 0.00239 0.00192 0.00424 -2.52231 D43 -2.55066 -0.00004 0.00261 0.00130 0.00395 -2.54671 D44 -0.46380 0.00001 0.00396 0.00065 0.00466 -0.45914 D45 1.59796 -0.00002 0.00272 0.00181 0.00448 1.60244 D46 1.66579 -0.00009 0.00093 0.00182 0.00279 1.66859 D47 -2.53053 -0.00004 0.00228 0.00116 0.00351 -2.52702 D48 -0.46877 -0.00007 0.00103 0.00232 0.00333 -0.46545 D49 1.18778 0.00003 -0.01005 0.00061 -0.00946 1.17833 D50 -3.01354 0.00002 -0.01041 0.00175 -0.00869 -3.02223 D51 -0.91862 0.00003 -0.00924 0.00070 -0.00856 -0.92718 D52 -3.04052 -0.00009 -0.00889 0.00017 -0.00870 -3.04922 D53 -0.95866 -0.00010 -0.00925 0.00131 -0.00793 -0.96659 D54 1.13626 -0.00009 -0.00808 0.00026 -0.00781 1.12845 D55 -1.01024 0.00007 -0.00761 -0.00004 -0.00764 -1.01788 D56 1.07162 0.00006 -0.00797 0.00110 -0.00687 1.06475 D57 -3.11664 0.00007 -0.00681 0.00004 -0.00675 -3.12340 D58 -1.28233 -0.00009 0.00371 -0.00749 -0.00369 -1.28602 D59 3.05754 -0.00000 0.00348 -0.00757 -0.00422 3.05332 D60 0.92821 -0.00004 0.00137 -0.00669 -0.00528 0.92293 D61 -0.01025 -0.00001 -0.00356 -0.00225 -0.00588 -0.01613 D62 -2.10324 0.00004 -0.00398 -0.00177 -0.00584 -2.10909 D63 2.06419 0.00005 -0.00630 -0.00015 -0.00646 2.05773 D64 -2.07893 -0.00002 -0.00430 -0.00250 -0.00688 -2.08580 D65 2.11127 0.00002 -0.00472 -0.00202 -0.00684 2.10443 D66 -0.00449 0.00003 -0.00704 -0.00040 -0.00746 -0.01195 D67 2.07975 -0.00001 -0.00693 -0.00000 -0.00691 2.07284 D68 -0.01324 0.00004 -0.00735 0.00048 -0.00687 -0.02011 D69 -2.12900 0.00005 -0.00967 0.00209 -0.00748 -2.13648 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.067605 0.001800 NO RMS Displacement 0.011667 0.001200 NO Predicted change in Energy=-3.296619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034808 0.010731 0.005339 2 6 0 -0.012170 -0.009550 1.526043 3 7 0 1.345138 0.047198 2.081521 4 6 0 1.286641 -0.411058 3.456349 5 6 0 0.287964 -1.577315 3.394369 6 6 0 -0.551269 -1.326109 2.126418 7 1 0 -1.616795 -1.225652 2.327583 8 1 0 -0.422449 -2.139215 1.410633 9 1 0 0.830669 -2.520325 3.326205 10 1 0 -0.303790 -1.597931 4.308336 11 6 0 2.644542 -0.791579 4.032181 12 1 0 3.297142 0.077270 4.147892 13 1 0 2.509039 -1.237856 5.018173 14 1 0 3.145730 -1.510232 3.382388 15 8 0 0.659511 0.576852 4.351254 16 1 0 1.280867 1.301494 4.491986 17 6 0 2.126383 1.241438 1.795081 18 1 0 3.130648 1.136848 2.206154 19 1 0 2.234519 1.359515 0.716874 20 1 0 1.679926 2.166691 2.182954 21 8 0 -0.816692 1.114151 1.931647 22 1 0 -0.736295 1.184103 2.894925 23 1 0 0.278496 0.982417 -0.377703 24 1 0 0.617891 -0.764539 -0.397678 25 1 0 -1.053695 -0.166425 -0.342112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521008 0.000000 3 N 2.493214 1.467673 0.000000 4 C 3.719355 2.360974 1.450369 0.000000 5 C 3.756540 2.457358 2.340989 1.536669 0.000000 6 C 2.559854 1.544152 2.341869 2.446211 1.541141 7 H 3.069876 2.167069 3.233225 3.219878 2.211291 8 H 2.597573 2.171894 2.890478 3.176865 2.180740 9 H 4.264205 3.202335 2.899326 2.161911 1.090158 10 H 4.601731 3.217010 3.222440 2.159635 1.089006 11 C 4.902864 3.735026 2.489392 1.523245 2.564692 12 H 5.316678 4.222935 2.842730 2.181470 3.515765 13 H 5.758353 4.478861 3.410271 2.148754 2.772210 14 H 4.881967 3.958585 2.712927 2.160987 2.858578 15 O 4.437291 2.962573 2.429466 1.473130 2.386234 16 H 4.850471 3.491074 2.718038 2.001352 3.236999 17 C 3.064076 2.492141 1.455542 2.489121 3.725973 18 H 4.016446 3.413808 2.095451 2.712814 4.106018 19 H 2.734107 2.752582 2.091754 3.396781 4.425271 20 H 3.511479 2.833858 2.148168 2.901896 4.174047 21 O 2.353623 1.440303 2.415442 3.012472 3.256349 22 H 3.196653 1.955249 2.507298 2.636665 2.987303 23 H 1.090437 2.166272 2.839039 4.202152 4.558600 24 H 1.090634 2.160484 2.708179 3.927556 3.892181 25 H 1.090980 2.144618 3.416729 4.468257 4.213306 6 7 8 9 10 6 C 0.000000 7 H 1.088992 0.000000 8 H 1.090910 1.761209 0.000000 9 H 2.185267 2.943383 2.320553 0.000000 10 H 2.212668 2.405402 2.950212 1.761360 0.000000 11 C 3.759104 4.610105 4.253830 2.603287 3.069060 12 H 4.567943 5.399807 5.122573 3.675073 3.974765 13 H 4.211356 4.925640 4.735020 2.706364 2.923274 14 H 3.908857 4.886230 4.124965 2.526451 3.572711 15 O 3.168145 3.539186 4.146675 3.266883 2.378965 16 H 3.982077 4.412205 4.922855 4.020949 3.309310 17 C 3.724501 4.514585 4.251255 4.263107 4.503800 18 H 4.430466 5.304184 4.897953 4.463108 4.867602 19 H 4.118253 4.910202 4.447684 4.881861 5.299821 20 H 4.145008 4.732577 4.853586 4.898611 4.756550 21 O 2.462368 2.504318 3.318325 4.227057 3.642405 22 H 2.631730 2.627561 3.653227 4.045265 3.150319 23 H 3.505485 3.973193 3.665250 5.127673 5.381098 24 H 2.837844 3.554362 2.498406 4.122543 4.867300 25 H 2.773255 2.926827 2.713391 4.748497 4.923235 11 12 13 14 15 11 C 0.000000 12 H 1.092783 0.000000 13 H 1.090735 1.762967 0.000000 14 H 1.090818 1.768922 1.776333 0.000000 15 O 2.432027 2.692218 2.675574 3.387611 0.000000 16 H 2.540075 2.383797 2.869421 3.551721 0.964881 17 C 3.066963 2.874315 4.084317 3.336210 3.021161 18 H 2.699908 2.218281 3.732702 2.896685 3.319875 19 H 3.973234 3.813818 5.032183 4.021283 4.037565 20 H 3.619598 3.292727 4.507420 4.136059 2.875824 21 O 4.474839 4.786491 5.110681 4.969187 2.884851 22 H 4.077588 4.366191 4.572336 4.750492 2.106638 23 H 5.309643 5.514755 6.246631 5.345335 4.761585 24 H 4.871519 5.343149 5.756032 4.608136 4.934918 25 H 5.762136 6.256941 6.524852 5.771731 5.051259 16 17 18 19 20 16 H 0.000000 17 C 2.826977 0.000000 18 H 2.945136 1.090169 0.000000 19 H 3.894135 1.090030 1.752309 0.000000 20 H 2.497888 1.098118 1.779244 1.763093 0.000000 21 O 3.315145 2.948990 3.956938 3.293290 2.721047 22 H 2.575525 3.067225 3.928090 3.687873 2.703795 23 H 4.982010 2.864048 3.851615 2.272955 3.150155 24 H 5.349472 3.332820 4.087684 2.892631 4.047183 25 H 5.565382 4.081981 5.069606 3.776545 4.392274 21 22 23 24 25 21 O 0.000000 22 H 0.969155 0.000000 23 H 2.559275 3.432283 0.000000 24 H 3.318623 4.058603 1.779731 0.000000 25 H 2.620311 3.521800 1.759499 1.776240 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.462657 -0.286794 -0.733028 2 6 0 1.191943 0.148682 -0.019506 3 7 0 0.006670 -0.605059 -0.445022 4 6 0 -1.168699 0.151928 -0.058951 5 6 0 -0.760077 1.604695 -0.348517 6 6 0 0.781031 1.602522 -0.338731 7 1 0 1.208371 2.273757 0.404726 8 1 0 1.173858 1.892305 -1.314332 9 1 0 -1.146639 1.906214 -1.322221 10 1 0 -1.196999 2.261566 0.402185 11 6 0 -2.440029 -0.285723 -0.774811 12 1 0 -2.752302 -1.289341 -0.475794 13 1 0 -3.250810 0.400871 -0.527980 14 1 0 -2.288619 -0.283515 -1.855068 15 8 0 -1.411721 0.109613 1.393379 16 1 0 -1.750446 -0.764306 1.622566 17 6 0 0.007914 -2.037738 -0.188054 18 1 0 -0.892235 -2.491274 -0.603391 19 1 0 0.857908 -2.499999 -0.690042 20 1 0 0.075607 -2.296931 0.876887 21 8 0 1.470368 -0.016229 1.383974 22 1 0 0.642693 0.158333 1.856988 23 1 0 2.762195 -1.288223 -0.422432 24 1 0 2.319318 -0.271071 -1.814088 25 1 0 3.273799 0.394522 -0.472082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9448830 1.2116709 1.0620579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 629.9576869910 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.84D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000963 0.000339 0.000472 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.134557856 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121233 -0.000026401 0.000119325 2 6 -0.000460830 0.000826294 0.000022554 3 7 0.000313561 -0.000729201 0.000057216 4 6 -0.000532138 0.000689007 0.001009969 5 6 0.000266292 0.000209345 0.000001702 6 6 0.000336246 -0.000072626 -0.000350504 7 1 -0.000091064 0.000017504 0.000012054 8 1 -0.000149639 0.000008639 0.000041113 9 1 0.000041992 0.000017393 0.000006730 10 1 -0.000022432 -0.000102378 0.000038858 11 6 -0.000169835 -0.000019577 -0.000213163 12 1 0.000055596 0.000070709 0.000041773 13 1 -0.000080558 -0.000013803 0.000034587 14 1 0.000000577 0.000049598 -0.000023546 15 8 0.000489330 -0.000453415 -0.000572387 16 1 0.000003022 -0.000010423 0.000072988 17 6 -0.000036756 0.000906573 -0.000478248 18 1 0.000032317 -0.000403703 -0.000047724 19 1 -0.000124317 -0.000270116 0.000148513 20 1 -0.000276855 -0.000258566 0.000307424 21 8 0.000397555 -0.000385656 -0.000207202 22 1 -0.000005193 -0.000061148 -0.000014378 23 1 -0.000012645 -0.000043525 -0.000041411 24 1 -0.000024265 0.000001587 0.000038129 25 1 -0.000071193 0.000053891 -0.000004373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009969 RMS 0.000295470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000823133 RMS 0.000142099 Search for a local minimum. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.18D-05 DEPred=-3.30D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.5177D+00 3.1271D-01 Trust test= 9.65D-01 RLast= 1.04D-01 DXMaxT set to 9.02D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00326 0.00400 0.00520 0.00778 Eigenvalues --- 0.01102 0.01300 0.02009 0.02852 0.03369 Eigenvalues --- 0.04718 0.05010 0.05169 0.05492 0.05524 Eigenvalues --- 0.05629 0.05784 0.05798 0.05862 0.06888 Eigenvalues --- 0.06907 0.07133 0.07229 0.07525 0.07972 Eigenvalues --- 0.08706 0.09553 0.10050 0.12513 0.14119 Eigenvalues --- 0.15948 0.15994 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16009 0.16023 0.16057 0.16676 Eigenvalues --- 0.17248 0.17721 0.19433 0.20961 0.26039 Eigenvalues --- 0.26678 0.28688 0.30417 0.30734 0.34186 Eigenvalues --- 0.34263 0.34586 0.34682 0.34703 0.34752 Eigenvalues --- 0.34780 0.34795 0.34809 0.34812 0.34882 Eigenvalues --- 0.34921 0.34980 0.35287 0.35921 0.37332 Eigenvalues --- 0.40650 0.46048 0.53622 0.54414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.94302764D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37049 -2.00000 0.45268 1.26118 -1.97323 RFO-DIIS coefs: 0.51797 0.37091 Iteration 1 RMS(Cart)= 0.00399900 RMS(Int)= 0.00008597 Iteration 2 RMS(Cart)= 0.00001178 RMS(Int)= 0.00008529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87429 -0.00011 0.00097 -0.00112 -0.00015 2.87414 R2 2.06063 -0.00003 0.00022 -0.00021 0.00001 2.06063 R3 2.06100 -0.00003 -0.00005 -0.00000 -0.00006 2.06094 R4 2.06165 0.00006 -0.00015 0.00023 0.00009 2.06174 R5 2.77350 -0.00011 0.00173 -0.00073 0.00090 2.77439 R6 2.91802 -0.00007 0.00011 0.00024 0.00036 2.91839 R7 2.72178 -0.00063 0.00036 -0.00147 -0.00111 2.72067 R8 2.74080 0.00002 0.00086 -0.00010 0.00070 2.74150 R9 2.75058 -0.00022 0.00175 -0.00103 0.00072 2.75130 R10 2.90388 -0.00018 -0.00047 0.00012 -0.00032 2.90357 R11 2.87851 -0.00026 0.00086 -0.00114 -0.00028 2.87824 R12 2.78381 -0.00082 0.00098 -0.00301 -0.00203 2.78178 R13 2.91233 0.00026 0.00199 -0.00199 0.00009 2.91243 R14 2.06010 0.00001 0.00024 -0.00027 -0.00003 2.06007 R15 2.05792 0.00005 -0.00044 0.00058 0.00014 2.05806 R16 2.05790 0.00009 -0.00038 0.00056 0.00018 2.05807 R17 2.06152 -0.00005 0.00010 -0.00020 -0.00010 2.06142 R18 2.06506 0.00009 0.00037 -0.00015 0.00022 2.06528 R19 2.06119 0.00005 -0.00019 0.00029 0.00010 2.06129 R20 2.06135 -0.00002 -0.00002 -0.00006 -0.00008 2.06126 R21 1.82336 0.00000 0.00001 -0.00007 -0.00005 1.82331 R22 2.06012 0.00005 -0.00019 0.00064 0.00045 2.06057 R23 2.05986 -0.00019 0.00058 -0.00076 -0.00018 2.05968 R24 2.07514 0.00000 -0.00015 -0.00035 -0.00051 2.07464 R25 1.83144 -0.00002 -0.00029 0.00032 0.00003 1.83147 A1 1.93779 0.00009 0.00019 0.00013 0.00032 1.93811 A2 1.92951 -0.00005 -0.00048 0.00043 -0.00004 1.92946 A3 1.90726 -0.00003 0.00078 -0.00087 -0.00010 1.90716 A4 1.90888 -0.00001 -0.00055 0.00025 -0.00028 1.90860 A5 1.87670 -0.00004 -0.00011 -0.00005 -0.00016 1.87654 A6 1.90265 0.00004 0.00017 0.00010 0.00026 1.90291 A7 1.97322 0.00009 -0.00027 -0.00045 -0.00074 1.97248 A8 1.97676 -0.00004 0.00054 -0.00069 -0.00024 1.97651 A9 1.83676 -0.00004 -0.00013 0.00057 0.00050 1.83725 A10 1.78102 -0.00013 -0.00063 0.00063 0.00011 1.78114 A11 1.96040 -0.00000 0.00066 -0.00057 0.00003 1.96043 A12 1.93980 0.00013 -0.00014 0.00047 0.00032 1.94012 A13 1.88520 0.00020 0.00037 -0.00093 -0.00029 1.88491 A14 2.04162 -0.00031 -0.00073 -0.00032 -0.00088 2.04074 A15 2.05718 -0.00001 -0.00175 0.00093 -0.00060 2.05657 A16 1.80059 -0.00017 -0.00150 0.00062 -0.00073 1.79986 A17 1.98375 0.00006 -0.00074 -0.00060 -0.00138 1.98237 A18 1.96181 0.00004 0.00085 -0.00054 0.00027 1.96208 A19 1.98778 0.00004 0.00001 0.00053 0.00049 1.98827 A20 1.83051 0.00012 0.00105 -0.00007 0.00099 1.83150 A21 1.89376 -0.00009 0.00036 0.00011 0.00051 1.89427 A22 1.83732 0.00005 -0.00021 -0.00022 0.00004 1.83736 A23 1.91293 -0.00002 -0.00095 0.00063 -0.00049 1.91244 A24 1.91098 0.00000 -0.00183 0.00296 0.00101 1.91200 A25 1.93976 -0.00000 0.00110 -0.00137 -0.00040 1.93936 A26 1.97978 -0.00001 0.00166 -0.00160 -0.00007 1.97971 A27 1.88243 -0.00001 0.00008 -0.00024 -0.00008 1.88235 A28 1.84288 -0.00003 -0.00032 0.00013 0.00026 1.84315 A29 1.91216 0.00002 -0.00109 0.00110 -0.00018 1.91198 A30 1.91681 0.00002 -0.00058 0.00149 0.00082 1.91763 A31 1.97782 -0.00001 0.00160 -0.00211 -0.00061 1.97721 A32 1.93267 0.00004 0.00075 -0.00039 0.00022 1.93290 A33 1.88126 -0.00004 -0.00045 -0.00008 -0.00046 1.88080 A34 1.95388 0.00004 -0.00018 0.00001 -0.00017 1.95371 A35 1.91048 -0.00011 0.00054 -0.00053 0.00002 1.91050 A36 1.92728 -0.00000 0.00023 -0.00017 0.00006 1.92734 A37 1.87945 0.00003 -0.00063 0.00091 0.00029 1.87974 A38 1.88862 -0.00001 -0.00022 -0.00016 -0.00037 1.88825 A39 1.90288 0.00006 0.00022 -0.00003 0.00018 1.90306 A40 1.89452 0.00007 0.00036 0.00003 0.00039 1.89492 A41 1.91933 -0.00035 0.00071 -0.00036 0.00037 1.91970 A42 1.91429 -0.00020 0.00104 -0.00065 0.00045 1.91475 A43 1.98623 -0.00048 0.00356 -0.00651 -0.00298 1.98325 A44 1.86710 0.00021 -0.00231 0.00264 0.00045 1.86755 A45 1.89882 0.00045 -0.00185 0.00222 0.00029 1.89912 A46 1.87386 0.00045 -0.00169 0.00331 0.00164 1.87550 A47 1.86490 -0.00008 -0.00185 0.00206 0.00021 1.86511 D1 -1.20432 -0.00005 0.00351 0.00121 0.00478 -1.19954 D2 3.06377 0.00010 0.00418 0.00117 0.00530 3.06906 D3 0.94143 -0.00002 0.00409 0.00062 0.00471 0.94614 D4 0.91757 -0.00003 0.00265 0.00191 0.00461 0.92218 D5 -1.09753 0.00011 0.00332 0.00187 0.00513 -1.09240 D6 3.06332 -0.00001 0.00323 0.00132 0.00454 3.06787 D7 3.01167 -0.00003 0.00305 0.00174 0.00485 3.01652 D8 0.99658 0.00011 0.00372 0.00170 0.00536 1.00194 D9 -1.12576 -0.00001 0.00363 0.00115 0.00478 -1.12098 D10 -2.82025 -0.00005 0.00026 0.00134 0.00152 -2.81873 D11 1.09258 0.00006 0.00232 0.00125 0.00360 1.09617 D12 -0.69124 -0.00014 0.00033 0.00068 0.00092 -0.69032 D13 -3.06160 -0.00003 0.00239 0.00059 0.00300 -3.05860 D14 1.38741 -0.00006 0.00010 0.00133 0.00138 1.38879 D15 -0.98295 0.00004 0.00216 0.00124 0.00346 -0.97949 D16 2.53435 0.00001 -0.00379 -0.00091 -0.00473 2.52962 D17 -1.61320 -0.00001 -0.00267 -0.00275 -0.00540 -1.61860 D18 0.44997 -0.00004 -0.00423 -0.00130 -0.00558 0.44439 D19 0.40777 0.00001 -0.00334 -0.00041 -0.00379 0.40398 D20 2.54341 -0.00000 -0.00222 -0.00226 -0.00446 2.53895 D21 -1.67661 -0.00003 -0.00379 -0.00080 -0.00464 -1.68125 D22 -1.68539 0.00003 -0.00368 -0.00032 -0.00404 -1.68943 D23 0.45025 0.00001 -0.00256 -0.00216 -0.00471 0.44554 D24 2.51342 -0.00002 -0.00413 -0.00071 -0.00489 2.50853 D25 -3.03146 -0.00005 0.00025 -0.00146 -0.00123 -3.03269 D26 -0.87751 0.00003 0.00022 -0.00197 -0.00179 -0.87931 D27 1.10552 -0.00005 -0.00025 -0.00125 -0.00144 1.10408 D28 0.68675 0.00014 0.00246 -0.00021 0.00239 0.68914 D29 2.84784 0.00011 0.00111 0.00052 0.00171 2.84954 D30 -1.27568 0.00007 0.00170 -0.00024 0.00152 -1.27416 D31 3.04920 -0.00012 0.00088 -0.00077 0.00015 3.04935 D32 -1.07290 -0.00015 -0.00048 -0.00004 -0.00053 -1.07343 D33 1.08677 -0.00019 0.00012 -0.00079 -0.00072 1.08605 D34 -3.07979 0.00010 -0.01633 0.00769 -0.00858 -3.08838 D35 -1.03110 0.00002 -0.01778 0.01029 -0.00755 -1.03865 D36 1.06816 0.00012 -0.01677 0.00969 -0.00713 1.06103 D37 0.90957 0.00014 -0.01499 0.00848 -0.00642 0.90315 D38 2.95826 0.00007 -0.01644 0.01109 -0.00539 2.95288 D39 -1.22566 0.00017 -0.01543 0.01048 -0.00496 -1.23063 D40 -0.38828 -0.00001 -0.00425 -0.00049 -0.00475 -0.39303 D41 1.69929 -0.00000 -0.00355 -0.00190 -0.00545 1.69385 D42 -2.52231 -0.00003 -0.00510 -0.00007 -0.00524 -2.52755 D43 -2.54671 0.00000 -0.00237 -0.00048 -0.00283 -2.54954 D44 -0.45914 0.00001 -0.00168 -0.00189 -0.00353 -0.46266 D45 1.60244 -0.00001 -0.00323 -0.00006 -0.00332 1.59913 D46 1.66859 0.00001 -0.00353 -0.00085 -0.00435 1.66423 D47 -2.52702 0.00003 -0.00283 -0.00227 -0.00505 -2.53208 D48 -0.46545 -0.00000 -0.00438 -0.00043 -0.00484 -0.47029 D49 1.17833 0.00009 -0.00237 0.00130 -0.00110 1.17723 D50 -3.02223 0.00007 -0.00289 0.00209 -0.00083 -3.02306 D51 -0.92718 0.00007 -0.00214 0.00161 -0.00056 -0.92774 D52 -3.04922 -0.00006 -0.00479 0.00206 -0.00271 -3.05193 D53 -0.96659 -0.00008 -0.00532 0.00285 -0.00244 -0.96903 D54 1.12845 -0.00007 -0.00457 0.00237 -0.00217 1.12629 D55 -1.01788 0.00006 -0.00320 0.00235 -0.00085 -1.01873 D56 1.06475 0.00004 -0.00372 0.00314 -0.00058 1.06416 D57 -3.12340 0.00004 -0.00297 0.00267 -0.00031 -3.12370 D58 -1.28602 -0.00009 0.00028 -0.00583 -0.00548 -1.29150 D59 3.05332 0.00002 0.00109 -0.00627 -0.00529 3.04803 D60 0.92293 -0.00005 0.00020 -0.00692 -0.00669 0.91624 D61 -0.01613 0.00001 0.00470 0.00062 0.00526 -0.01087 D62 -2.10909 0.00001 0.00535 0.00039 0.00565 -2.10344 D63 2.05773 0.00004 0.00425 0.00226 0.00651 2.06423 D64 -2.08580 0.00002 0.00538 0.00071 0.00603 -2.07978 D65 2.10443 0.00002 0.00603 0.00048 0.00642 2.11084 D66 -0.01195 0.00005 0.00493 0.00235 0.00728 -0.00467 D67 2.07284 0.00004 0.00326 0.00320 0.00648 2.07933 D68 -0.02011 0.00004 0.00391 0.00297 0.00688 -0.01324 D69 -2.13648 0.00007 0.00281 0.00485 0.00773 -2.12875 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.014639 0.001800 NO RMS Displacement 0.003999 0.001200 NO Predicted change in Energy=-5.047253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034049 0.008857 0.005154 2 6 0 -0.012418 -0.009016 1.525823 3 7 0 1.345462 0.046720 2.081259 4 6 0 1.286360 -0.411343 3.456514 5 6 0 0.289271 -1.578651 3.392902 6 6 0 -0.553249 -1.324414 2.127679 7 1 0 -1.617769 -1.220645 2.332956 8 1 0 -0.430196 -2.138025 1.411537 9 1 0 0.833570 -2.520341 3.319642 10 1 0 -0.300620 -1.604337 4.308031 11 6 0 2.644920 -0.790269 4.031455 12 1 0 3.296955 0.079355 4.145597 13 1 0 2.510621 -1.235867 5.017978 14 1 0 3.146285 -1.508815 3.381754 15 8 0 0.658712 0.575507 4.350459 16 1 0 1.281216 1.298238 4.495681 17 6 0 2.125945 1.242183 1.795908 18 1 0 3.128099 1.141631 2.213715 19 1 0 2.240103 1.358017 0.718174 20 1 0 1.673160 2.165504 2.180277 21 8 0 -0.815056 1.115925 1.929627 22 1 0 -0.735919 1.186387 2.892988 23 1 0 0.285467 0.977821 -0.379656 24 1 0 0.614175 -0.771011 -0.396128 25 1 0 -1.053904 -0.162489 -0.342514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520928 0.000000 3 N 2.492929 1.468147 0.000000 4 C 3.719131 2.361410 1.450738 0.000000 5 C 3.755203 2.457794 2.340465 1.536502 0.000000 6 C 2.559744 1.544344 2.342491 2.446152 1.541190 7 H 3.072215 2.167178 3.232693 3.217346 2.210985 8 H 2.596911 2.172620 2.893890 3.179611 2.180904 9 H 4.258572 3.200037 2.895760 2.161393 1.090141 10 H 4.603064 3.220060 3.223986 2.160282 1.089078 11 C 4.901691 3.734969 2.488455 1.523098 2.564835 12 H 5.314492 4.221727 2.840930 2.181310 3.515920 13 H 5.757872 4.479513 3.409830 2.148680 2.773584 14 H 4.880500 3.958697 2.711815 2.160869 2.857889 15 O 4.436517 2.961528 2.429096 1.472057 2.386167 16 H 4.853582 3.493201 2.720268 2.000640 3.236752 17 C 3.064876 2.492196 1.455923 2.489311 3.725703 18 H 4.019963 3.414679 2.096227 2.710772 4.104797 19 H 2.738686 2.755890 2.092339 3.396877 4.425374 20 H 3.506686 2.828077 2.146261 2.901471 4.171846 21 O 2.353543 1.439714 2.415374 3.013285 3.259057 22 H 3.196683 1.954886 2.507966 2.638165 2.991047 23 H 1.090441 2.166434 2.836660 4.200925 4.557166 24 H 1.090604 2.160359 2.709411 3.927346 3.887749 25 H 1.091025 2.144512 3.416929 4.468935 4.214614 6 7 8 9 10 6 C 0.000000 7 H 1.089086 0.000000 8 H 1.090855 1.760945 0.000000 9 H 2.185014 2.944795 2.320374 0.000000 10 H 2.212716 2.404791 2.948100 1.761353 0.000000 11 C 3.760048 4.608757 4.258727 2.603999 3.068453 12 H 4.568001 5.397238 5.126745 3.675443 3.975392 13 H 4.212952 4.924751 4.740117 2.710482 2.922818 14 H 3.910660 4.886637 4.131450 2.525013 3.570471 15 O 3.165327 3.532540 4.145628 3.267633 2.381981 16 H 3.981331 4.407523 4.924305 4.020572 3.310944 17 C 3.724993 4.513240 4.255279 4.260115 4.505735 18 H 4.431828 5.302625 4.905211 4.460714 4.866478 19 H 4.121281 4.913267 4.453488 4.877256 5.302630 20 H 4.139950 4.724354 4.851332 4.894916 4.757608 21 O 2.462320 2.503314 3.317336 4.227593 3.649832 22 H 2.631195 2.623947 3.652380 4.047859 3.159109 23 H 3.505775 3.976660 3.664565 5.120777 5.383813 24 H 2.835266 3.554102 2.495413 4.112813 4.864195 25 H 2.775352 2.931856 2.714488 4.746937 4.926858 11 12 13 14 15 11 C 0.000000 12 H 1.092897 0.000000 13 H 1.090790 1.763287 0.000000 14 H 1.090773 1.768741 1.776457 0.000000 15 O 2.431487 2.692296 2.675112 3.386858 0.000000 16 H 2.537136 2.381478 2.864598 3.549488 0.964853 17 C 3.065594 2.871319 4.082946 3.335265 3.020424 18 H 2.696271 2.211133 3.727958 2.896465 3.314218 19 H 3.969489 3.807774 5.028890 4.016784 4.038145 20 H 3.620466 3.294117 4.508127 4.136939 2.875219 21 O 4.474673 4.784730 5.111650 4.968919 2.885216 22 H 4.078401 4.365618 4.574158 4.751265 2.107698 23 H 5.305757 5.509466 6.243891 5.340023 4.761843 24 H 4.871118 5.343005 5.755444 4.607421 4.934083 25 H 5.762553 6.255526 6.526320 5.772725 5.049919 16 17 18 19 20 16 H 0.000000 17 C 2.829396 0.000000 18 H 2.939876 1.090407 0.000000 19 H 3.897768 1.089936 1.752713 0.000000 20 H 2.503371 1.097850 1.779405 1.763861 0.000000 21 O 3.318468 2.946746 3.953460 3.295486 2.712132 22 H 2.578753 3.065447 3.923525 3.689984 2.696347 23 H 4.986290 2.861874 3.851359 2.273847 3.144763 24 H 5.353179 3.338176 4.097474 2.901391 4.047521 25 H 5.567283 4.081347 5.071902 3.779878 4.384165 21 22 23 24 25 21 O 0.000000 22 H 0.969171 0.000000 23 H 2.561838 3.434666 0.000000 24 H 3.318488 4.058626 1.779532 0.000000 25 H 2.618017 3.519809 1.759432 1.776418 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461755 -0.286058 -0.735052 2 6 0 1.192171 0.148258 -0.018988 3 7 0 0.006229 -0.604583 -0.445865 4 6 0 -1.168903 0.152860 -0.058584 5 6 0 -0.759605 1.604948 -0.349711 6 6 0 0.781512 1.603104 -0.334874 7 1 0 1.205673 2.271971 0.412664 8 1 0 1.177674 1.897314 -1.307736 9 1 0 -1.142622 1.903714 -1.325644 10 1 0 -1.199058 2.264234 0.397493 11 6 0 -2.439779 -0.285853 -0.774288 12 1 0 -2.750566 -1.290200 -0.475755 13 1 0 -3.251343 0.399707 -0.526913 14 1 0 -2.288617 -0.283216 -1.854533 15 8 0 -1.410904 0.110572 1.392828 16 1 0 -1.754467 -0.761485 1.621788 17 6 0 0.006827 -2.037480 -0.187953 18 1 0 -0.897254 -2.490124 -0.596289 19 1 0 0.852647 -2.501809 -0.694853 20 1 0 0.080562 -2.292877 0.877228 21 8 0 1.471333 -0.020151 1.383326 22 1 0 0.644439 0.154822 1.857585 23 1 0 2.758719 -1.290309 -0.431157 24 1 0 2.318598 -0.263027 -1.815974 25 1 0 3.274718 0.391323 -0.469378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9451129 1.2119358 1.0621634 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 629.9935780711 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.83D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 -0.000083 0.000176 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.134560777 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039494 0.000023333 0.000058655 2 6 -0.000110039 0.000600365 -0.000007239 3 7 0.000294992 -0.000743357 -0.000006135 4 6 -0.000312354 0.000597094 0.000568576 5 6 0.000223487 0.000153437 0.000060877 6 6 0.000235493 -0.000049358 -0.000248929 7 1 -0.000045866 0.000038549 -0.000010350 8 1 -0.000115511 0.000018288 0.000013834 9 1 0.000060402 0.000007544 0.000011647 10 1 0.000023459 -0.000058015 0.000023922 11 6 -0.000127558 -0.000088963 -0.000062635 12 1 -0.000000201 0.000007069 0.000086641 13 1 -0.000039762 -0.000012687 0.000019405 14 1 -0.000003652 0.000028546 -0.000021054 15 8 0.000310663 -0.000278663 -0.000333981 16 1 -0.000009197 0.000008481 0.000051987 17 6 -0.000193700 0.000697833 -0.000173891 18 1 -0.000133963 -0.000419937 -0.000163564 19 1 -0.000143867 -0.000225125 0.000102836 20 1 -0.000135904 -0.000009411 0.000199019 21 8 0.000266420 -0.000227271 -0.000126358 22 1 -0.000003915 -0.000071480 -0.000050965 23 1 -0.000017295 -0.000022021 -0.000021464 24 1 -0.000018341 -0.000000526 0.000039820 25 1 -0.000043285 0.000026277 -0.000010655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743357 RMS 0.000213347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479956 RMS 0.000118109 Search for a local minimum. Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.92D-06 DEPred=-5.05D-07 R= 5.79D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 1.5177D+00 1.1485D-01 Trust test= 5.79D+00 RLast= 3.83D-02 DXMaxT set to 9.02D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00214 0.00447 0.00491 0.00746 Eigenvalues --- 0.01114 0.01290 0.01928 0.02822 0.03332 Eigenvalues --- 0.04720 0.04947 0.05020 0.05506 0.05542 Eigenvalues --- 0.05626 0.05789 0.05861 0.06055 0.06897 Eigenvalues --- 0.06990 0.07136 0.07216 0.07553 0.08229 Eigenvalues --- 0.08717 0.09566 0.10041 0.12669 0.14241 Eigenvalues --- 0.15216 0.15978 0.15998 0.16000 0.16000 Eigenvalues --- 0.16003 0.16015 0.16036 0.16219 0.16861 Eigenvalues --- 0.16989 0.17956 0.19670 0.21017 0.25948 Eigenvalues --- 0.26695 0.28771 0.30449 0.30783 0.31245 Eigenvalues --- 0.34267 0.34536 0.34602 0.34683 0.34709 Eigenvalues --- 0.34752 0.34780 0.34800 0.34810 0.34823 Eigenvalues --- 0.34916 0.34944 0.35137 0.36239 0.36741 Eigenvalues --- 0.39561 0.45884 0.53654 0.54415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.08346113D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.94558 -0.17854 -2.00000 -0.43521 1.54142 RFO-DIIS coefs: -1.06532 0.02441 0.16766 Iteration 1 RMS(Cart)= 0.01584956 RMS(Int)= 0.00038846 Iteration 2 RMS(Cart)= 0.00040324 RMS(Int)= 0.00002592 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87414 -0.00006 -0.00001 -0.00012 -0.00014 2.87400 R2 2.06063 -0.00002 -0.00008 0.00000 -0.00007 2.06056 R3 2.06094 -0.00002 -0.00012 -0.00006 -0.00018 2.06076 R4 2.06174 0.00004 0.00019 0.00003 0.00021 2.06195 R5 2.77439 -0.00024 0.00043 0.00084 0.00123 2.77562 R6 2.91839 -0.00007 0.00025 0.00009 0.00035 2.91874 R7 2.72067 -0.00043 -0.00187 -0.00073 -0.00260 2.71807 R8 2.74150 0.00007 0.00028 0.00226 0.00251 2.74401 R9 2.75130 -0.00028 0.00164 -0.00122 0.00042 2.75171 R10 2.90357 -0.00021 -0.00057 -0.00040 -0.00096 2.90261 R11 2.87824 -0.00013 -0.00040 0.00032 -0.00008 2.87816 R12 2.78178 -0.00048 -0.00329 -0.00126 -0.00455 2.77724 R13 2.91243 0.00024 0.00151 -0.00085 0.00070 2.91313 R14 2.06007 0.00002 0.00009 -0.00007 0.00002 2.06009 R15 2.05806 0.00001 0.00011 0.00006 0.00018 2.05824 R16 2.05807 0.00005 0.00036 -0.00006 0.00030 2.05838 R17 2.06142 -0.00004 -0.00018 -0.00001 -0.00020 2.06122 R18 2.06528 0.00001 0.00064 -0.00042 0.00022 2.06550 R19 2.06129 0.00003 0.00016 0.00005 0.00021 2.06150 R20 2.06126 -0.00001 -0.00009 -0.00005 -0.00014 2.06112 R21 1.82331 0.00001 -0.00008 -0.00009 -0.00018 1.82313 R22 2.06057 -0.00015 0.00069 -0.00045 0.00024 2.06081 R23 2.05968 -0.00014 -0.00095 -0.00034 -0.00128 2.05840 R24 2.07464 0.00012 -0.00038 0.00059 0.00021 2.07485 R25 1.83147 -0.00006 -0.00007 -0.00003 -0.00010 1.83137 A1 1.93811 0.00005 0.00137 0.00018 0.00155 1.93966 A2 1.92946 -0.00005 -0.00014 -0.00007 -0.00020 1.92926 A3 1.90716 -0.00000 -0.00057 -0.00014 -0.00072 1.90644 A4 1.90860 0.00001 -0.00003 0.00002 -0.00001 1.90859 A5 1.87654 -0.00003 -0.00086 -0.00008 -0.00094 1.87560 A6 1.90291 0.00002 0.00020 0.00008 0.00028 1.90319 A7 1.97248 0.00009 0.00067 -0.00013 0.00055 1.97303 A8 1.97651 -0.00002 -0.00166 -0.00028 -0.00195 1.97457 A9 1.83725 -0.00006 0.00026 0.00035 0.00060 1.83786 A10 1.78114 -0.00013 -0.00121 0.00023 -0.00100 1.78014 A11 1.96043 0.00001 0.00016 0.00024 0.00040 1.96083 A12 1.94012 0.00012 0.00181 -0.00045 0.00138 1.94150 A13 1.88491 0.00021 0.00053 -0.00120 -0.00064 1.88427 A14 2.04074 -0.00037 -0.00158 -0.00122 -0.00258 2.03816 A15 2.05657 0.00006 -0.00237 -0.00155 -0.00384 2.05274 A16 1.79986 -0.00016 -0.00173 0.00001 -0.00173 1.79813 A17 1.98237 0.00018 -0.00233 0.00087 -0.00147 1.98090 A18 1.96208 0.00001 0.00160 -0.00071 0.00089 1.96297 A19 1.98827 -0.00007 0.00093 -0.00080 0.00016 1.98843 A20 1.83150 0.00011 0.00175 -0.00036 0.00138 1.83288 A21 1.89427 -0.00008 0.00009 0.00080 0.00091 1.89518 A22 1.83736 0.00002 -0.00006 0.00005 0.00002 1.83738 A23 1.91244 -0.00002 -0.00041 -0.00000 -0.00043 1.91201 A24 1.91200 -0.00002 0.00037 0.00050 0.00085 1.91285 A25 1.93936 0.00003 0.00048 -0.00047 0.00000 1.93936 A26 1.97971 -0.00000 0.00021 -0.00021 -0.00002 1.97969 A27 1.88235 -0.00001 -0.00058 0.00016 -0.00042 1.88193 A28 1.84315 -0.00000 -0.00002 0.00049 0.00052 1.84366 A29 1.91198 -0.00001 0.00021 -0.00048 -0.00028 1.91169 A30 1.91763 -0.00000 0.00034 0.00037 0.00069 1.91832 A31 1.97721 -0.00000 0.00019 -0.00076 -0.00059 1.97663 A32 1.93290 0.00004 0.00038 0.00006 0.00043 1.93332 A33 1.88080 -0.00003 -0.00104 0.00033 -0.00070 1.88011 A34 1.95371 0.00005 -0.00039 -0.00031 -0.00069 1.95302 A35 1.91050 -0.00007 -0.00045 0.00079 0.00034 1.91084 A36 1.92734 -0.00001 0.00052 -0.00023 0.00029 1.92763 A37 1.87974 -0.00001 -0.00013 0.00024 0.00011 1.87985 A38 1.88825 0.00001 -0.00002 -0.00012 -0.00013 1.88812 A39 1.90306 0.00004 0.00046 -0.00038 0.00008 1.90314 A40 1.89492 0.00008 0.00107 0.00050 0.00157 1.89648 A41 1.91970 -0.00044 -0.00178 -0.00092 -0.00266 1.91704 A42 1.91475 -0.00027 -0.00097 -0.00215 -0.00309 1.91166 A43 1.98325 -0.00005 -0.00340 0.00384 0.00047 1.98372 A44 1.86755 0.00019 0.00069 0.00035 0.00108 1.86863 A45 1.89912 0.00034 0.00260 0.00061 0.00325 1.90236 A46 1.87550 0.00026 0.00300 -0.00192 0.00111 1.87660 A47 1.86511 -0.00010 0.00011 0.00032 0.00043 1.86554 D1 -1.19954 -0.00004 0.00112 0.00057 0.00168 -1.19786 D2 3.06906 0.00007 0.00334 0.00054 0.00389 3.07296 D3 0.94614 -0.00002 0.00190 0.00103 0.00292 0.94907 D4 0.92218 -0.00003 0.00191 0.00068 0.00258 0.92476 D5 -1.09240 0.00008 0.00413 0.00065 0.00479 -1.08761 D6 3.06787 -0.00001 0.00269 0.00113 0.00382 3.07168 D7 3.01652 -0.00004 0.00171 0.00065 0.00235 3.01886 D8 1.00194 0.00008 0.00393 0.00062 0.00456 1.00650 D9 -1.12098 -0.00001 0.00249 0.00110 0.00359 -1.11739 D10 -2.81873 -0.00005 0.00052 0.00058 0.00110 -2.81763 D11 1.09617 0.00000 0.00463 0.00537 0.00999 1.10616 D12 -0.69032 -0.00011 -0.00191 0.00034 -0.00159 -0.69191 D13 -3.05860 -0.00006 0.00221 0.00513 0.00731 -3.05129 D14 1.38879 -0.00005 -0.00041 0.00005 -0.00036 1.38843 D15 -0.97949 0.00001 0.00371 0.00484 0.00853 -0.97096 D16 2.52962 0.00003 -0.00231 -0.00087 -0.00319 2.52643 D17 -1.61860 0.00002 -0.00198 -0.00176 -0.00374 -1.62234 D18 0.44439 -0.00002 -0.00292 -0.00143 -0.00435 0.44005 D19 0.40398 0.00001 -0.00149 -0.00072 -0.00221 0.40176 D20 2.53895 0.00000 -0.00116 -0.00161 -0.00277 2.53618 D21 -1.68125 -0.00004 -0.00209 -0.00128 -0.00338 -1.68462 D22 -1.68943 0.00002 -0.00183 -0.00092 -0.00276 -1.69219 D23 0.44554 0.00001 -0.00151 -0.00181 -0.00331 0.44223 D24 2.50853 -0.00003 -0.00244 -0.00147 -0.00392 2.50461 D25 -3.03269 -0.00005 -0.00007 -0.00108 -0.00115 -3.03384 D26 -0.87931 0.00003 0.00104 -0.00087 0.00018 -0.87913 D27 1.10408 -0.00005 0.00075 -0.00071 0.00004 1.10412 D28 0.68914 0.00013 0.00418 0.00080 0.00499 0.69413 D29 2.84954 0.00005 0.00281 0.00032 0.00318 2.85272 D30 -1.27416 0.00009 0.00242 0.00151 0.00396 -1.27021 D31 3.04935 -0.00014 0.00062 -0.00387 -0.00333 3.04602 D32 -1.07343 -0.00022 -0.00076 -0.00435 -0.00515 -1.07858 D33 1.08605 -0.00018 -0.00114 -0.00315 -0.00437 1.08168 D34 -3.08838 0.00020 0.02465 0.02792 0.05258 -3.03580 D35 -1.03865 0.00001 0.02398 0.02652 0.05050 -0.98815 D36 1.06103 0.00012 0.02490 0.02511 0.05002 1.11104 D37 0.90315 0.00022 0.02784 0.03302 0.06087 0.96402 D38 2.95288 0.00003 0.02718 0.03162 0.05878 3.01166 D39 -1.23063 0.00014 0.02809 0.03021 0.05830 -1.17233 D40 -0.39303 0.00001 -0.00429 -0.00173 -0.00601 -0.39904 D41 1.69385 0.00004 -0.00397 -0.00226 -0.00622 1.68763 D42 -2.52755 0.00001 -0.00469 -0.00177 -0.00647 -2.53402 D43 -2.54954 -0.00007 -0.00075 -0.00235 -0.00310 -2.55264 D44 -0.46266 -0.00004 -0.00043 -0.00288 -0.00331 -0.46597 D45 1.59913 -0.00007 -0.00116 -0.00240 -0.00356 1.59557 D46 1.66423 -0.00001 -0.00253 -0.00266 -0.00520 1.65903 D47 -2.53208 0.00003 -0.00221 -0.00319 -0.00541 -2.53749 D48 -0.47029 -0.00001 -0.00294 -0.00271 -0.00566 -0.47595 D49 1.17723 0.00011 0.00683 -0.00220 0.00463 1.18186 D50 -3.02306 0.00009 0.00613 -0.00157 0.00456 -3.01850 D51 -0.92774 0.00008 0.00673 -0.00168 0.00506 -0.92268 D52 -3.05193 -0.00001 0.00353 -0.00213 0.00140 -3.05052 D53 -0.96903 -0.00004 0.00283 -0.00150 0.00134 -0.96770 D54 1.12629 -0.00004 0.00343 -0.00161 0.00183 1.12812 D55 -1.01873 0.00003 0.00636 -0.00253 0.00382 -1.01491 D56 1.06416 0.00000 0.00566 -0.00190 0.00376 1.06792 D57 -3.12370 -0.00000 0.00627 -0.00201 0.00425 -3.11945 D58 -1.29150 -0.00012 -0.00650 -0.00798 -0.01448 -1.30598 D59 3.04803 0.00000 -0.00614 -0.00747 -0.01360 3.03442 D60 0.91624 0.00006 -0.00830 -0.00675 -0.01505 0.90119 D61 -0.01087 0.00002 0.00353 0.00164 0.00519 -0.00568 D62 -2.10344 0.00003 0.00319 0.00235 0.00554 -2.09790 D63 2.06423 0.00004 0.00412 0.00241 0.00654 2.07077 D64 -2.07978 0.00002 0.00381 0.00187 0.00568 -2.07409 D65 2.11084 0.00003 0.00347 0.00257 0.00603 2.11687 D66 -0.00467 0.00004 0.00440 0.00263 0.00703 0.00236 D67 2.07933 0.00001 0.00406 0.00217 0.00624 2.08557 D68 -0.01324 0.00002 0.00372 0.00287 0.00659 -0.00665 D69 -2.12875 0.00003 0.00465 0.00293 0.00759 -2.12116 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.094859 0.001800 NO RMS Displacement 0.015852 0.001200 NO Predicted change in Energy=-2.999512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031318 0.002834 0.002378 2 6 0 -0.010415 -0.009053 1.523042 3 7 0 1.347688 0.044489 2.079864 4 6 0 1.285005 -0.409902 3.457580 5 6 0 0.290153 -1.578330 3.391820 6 6 0 -0.553453 -1.322730 2.127143 7 1 0 -1.617449 -1.215790 2.334340 8 1 0 -0.434749 -2.137527 1.411773 9 1 0 0.836385 -2.518720 3.316140 10 1 0 -0.299564 -1.607989 4.307050 11 6 0 2.643021 -0.786606 4.035151 12 1 0 3.292404 0.084828 4.151712 13 1 0 2.507773 -1.233852 5.020920 14 1 0 3.147868 -1.502801 3.385674 15 8 0 0.655350 0.576752 4.346356 16 1 0 1.280637 1.294575 4.502894 17 6 0 2.124954 1.243448 1.799317 18 1 0 3.142947 1.119797 2.170345 19 1 0 2.192912 1.389566 0.722048 20 1 0 1.695960 2.157553 2.230474 21 8 0 -0.810066 1.117818 1.922466 22 1 0 -0.731992 1.191156 2.885645 23 1 0 0.292903 0.968066 -0.387731 24 1 0 0.612510 -0.782394 -0.395248 25 1 0 -1.052322 -0.164267 -0.344339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520854 0.000000 3 N 2.493861 1.468795 0.000000 4 C 3.720414 2.362463 1.452068 0.000000 5 C 3.753897 2.458719 2.339476 1.535994 0.000000 6 C 2.558197 1.544531 2.342191 2.446067 1.541560 7 H 3.072280 2.167251 3.231888 3.214866 2.211028 8 H 2.594281 2.173209 2.895620 3.182384 2.181460 9 H 4.253489 3.198547 2.891340 2.160643 1.090152 10 H 4.604011 3.223493 3.225598 2.160526 1.089171 11 C 4.902914 3.735773 2.488323 1.523057 2.564505 12 H 5.317032 4.222243 2.841849 2.180878 3.515259 13 H 5.758658 4.480686 3.410244 2.148973 2.773170 14 H 4.880661 3.959221 2.709223 2.160985 2.858720 15 O 4.435205 2.959310 2.428914 1.469650 2.385138 16 H 4.862558 3.499397 2.727322 1.999485 3.235603 17 C 3.068815 2.490961 1.456143 2.487753 3.723572 18 H 4.002955 3.411304 2.094619 2.729268 4.112216 19 H 2.718116 2.729905 2.089809 3.397870 4.422282 20 H 3.548340 2.847166 2.146862 2.875152 4.157143 21 O 2.352951 1.438340 2.415101 3.013275 3.261701 22 H 3.196292 1.953935 2.507827 2.637948 2.995170 23 H 1.090402 2.167445 2.838061 4.203508 4.557317 24 H 1.090507 2.160076 2.711163 3.928777 3.883209 25 H 1.091138 2.144009 3.417658 4.469678 4.214344 6 7 8 9 10 6 C 0.000000 7 H 1.089245 0.000000 8 H 1.090751 1.760542 0.000000 9 H 2.185350 2.946670 2.321143 0.000000 10 H 2.213104 2.404626 2.946407 1.761169 0.000000 11 C 3.761032 4.607446 4.263773 2.604059 3.067150 12 H 4.568448 5.394544 5.132036 3.675414 3.973915 13 H 4.213424 4.922956 4.743522 2.711216 2.920741 14 H 3.913579 4.888346 4.139360 2.525842 3.569985 15 O 3.161351 3.525199 4.143356 3.267424 2.384638 16 H 3.982256 4.404936 4.927159 4.018328 3.310629 17 C 3.723789 4.509953 4.258316 4.256180 4.505298 18 H 4.430708 5.305019 4.897499 4.457789 4.884384 19 H 4.107720 4.889399 4.452045 4.883050 5.296227 20 H 4.145226 4.729578 4.863938 4.876994 4.740632 21 O 2.462523 2.503444 3.316465 4.228184 3.657441 22 H 2.631886 2.623235 3.652503 4.050718 3.169006 23 H 3.505518 3.978485 3.662294 5.115830 5.387768 24 H 2.830882 3.551226 2.489671 4.103578 4.860566 25 H 2.774731 2.932643 2.712763 4.744447 4.928124 11 12 13 14 15 11 C 0.000000 12 H 1.093015 0.000000 13 H 1.090899 1.763543 0.000000 14 H 1.090700 1.768692 1.776537 0.000000 15 O 2.430314 2.689596 2.676713 3.385276 0.000000 16 H 2.531045 2.373610 2.857824 3.544015 0.964758 17 C 3.064060 2.870384 4.081947 3.332381 3.015232 18 H 2.713264 2.240383 3.750852 2.890513 3.349337 19 H 3.989358 3.830643 5.045965 4.046310 4.019997 20 H 3.580762 3.245918 4.466235 4.103744 2.838795 21 O 4.473710 4.781932 5.112615 4.967279 2.883651 22 H 4.077207 4.361496 4.575602 4.749815 2.106154 23 H 5.306959 5.512138 6.245606 5.338032 4.764040 24 H 4.873544 5.348716 5.755928 4.608947 4.932740 25 H 5.763922 6.257250 6.527196 5.774622 5.046571 16 17 18 19 20 16 H 0.000000 17 C 2.832810 0.000000 18 H 2.989905 1.090533 0.000000 19 H 3.890510 1.089256 1.752970 0.000000 20 H 2.465992 1.097961 1.781664 1.764119 0.000000 21 O 3.325792 2.940288 3.960778 3.245417 2.730583 22 H 2.583962 3.056956 3.941053 3.643568 2.694090 23 H 5.000044 2.866256 3.832692 2.240381 3.199757 24 H 5.362089 3.347782 4.074765 2.909198 4.087979 25 H 5.573741 4.083136 5.056949 3.752749 4.424202 21 22 23 24 25 21 O 0.000000 22 H 0.969118 0.000000 23 H 2.564366 3.437320 0.000000 24 H 3.317579 4.057937 1.779415 0.000000 25 H 2.615499 3.517468 1.758888 1.776609 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.462432 -0.281836 -0.737174 2 6 0 1.192765 0.146730 -0.017955 3 7 0 0.005960 -0.602717 -0.450600 4 6 0 -1.169350 0.154151 -0.057791 5 6 0 -0.758751 1.605800 -0.346590 6 6 0 0.782680 1.603461 -0.326729 7 1 0 1.204031 2.267871 0.426582 8 1 0 1.182479 1.904448 -1.295907 9 1 0 -1.138497 1.904812 -1.323736 10 1 0 -1.200436 2.265615 0.398965 11 6 0 -2.440341 -0.282559 -0.774428 12 1 0 -2.752244 -1.286661 -0.475803 13 1 0 -3.251402 0.403972 -0.527616 14 1 0 -2.288609 -0.280455 -1.854520 15 8 0 -1.409086 0.107376 1.391419 16 1 0 -1.764932 -0.760370 1.617581 17 6 0 0.004036 -2.035467 -0.190647 18 1 0 -0.872799 -2.493664 -0.649426 19 1 0 0.880168 -2.490271 -0.651110 20 1 0 0.022504 -2.289508 0.877361 21 8 0 1.471246 -0.030616 1.381980 22 1 0 0.644565 0.141643 1.857496 23 1 0 2.759798 -1.288949 -0.443453 24 1 0 2.320076 -0.247749 -1.817812 25 1 0 3.275471 0.392526 -0.463705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9474901 1.2120252 1.0624122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 630.1187257405 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.84D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001706 0.000398 0.000274 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.134591279 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052837 0.000018557 -0.000038972 2 6 0.000256320 -0.000044487 0.000102232 3 7 -0.000040089 -0.000044665 0.000055537 4 6 0.000013215 -0.000027621 -0.000238191 5 6 -0.000038470 -0.000030077 0.000060953 6 6 -0.000016085 -0.000096335 0.000046930 7 1 0.000022237 0.000047461 -0.000006057 8 1 -0.000055090 -0.000008204 -0.000004683 9 1 0.000055292 0.000004488 -0.000043442 10 1 0.000040097 -0.000019165 -0.000011108 11 6 -0.000049770 0.000007292 0.000009719 12 1 0.000003771 0.000020409 0.000026806 13 1 -0.000027488 0.000002059 -0.000024353 14 1 -0.000012026 -0.000004299 -0.000029332 15 8 0.000007364 0.000112990 0.000042929 16 1 -0.000006158 0.000027044 0.000005815 17 6 0.000009121 -0.000117579 0.000129574 18 1 -0.000067650 -0.000005353 -0.000021082 19 1 -0.000002097 0.000041495 -0.000032651 20 1 0.000044200 0.000054894 -0.000010573 21 8 -0.000068671 0.000130542 0.000002067 22 1 -0.000021168 -0.000054149 -0.000037077 23 1 -0.000013014 0.000007310 0.000014269 24 1 0.000004670 -0.000003992 0.000003986 25 1 0.000014324 -0.000018615 -0.000003300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256320 RMS 0.000060083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188348 RMS 0.000035914 Search for a local minimum. Step number 11 out of a maximum of 150 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 7 8 9 10 11 DE= -3.05D-05 DEPred=-3.00D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.5177D+00 4.2829D-01 Trust test= 1.02D+00 RLast= 1.43D-01 DXMaxT set to 9.02D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00189 0.00434 0.00501 0.00747 Eigenvalues --- 0.01119 0.01282 0.01967 0.02818 0.03349 Eigenvalues --- 0.04727 0.04984 0.05040 0.05509 0.05537 Eigenvalues --- 0.05619 0.05786 0.05864 0.06016 0.06889 Eigenvalues --- 0.06990 0.07139 0.07213 0.07566 0.08219 Eigenvalues --- 0.08711 0.09573 0.10047 0.12650 0.14222 Eigenvalues --- 0.15181 0.15977 0.15998 0.16000 0.16001 Eigenvalues --- 0.16004 0.16015 0.16031 0.16226 0.16872 Eigenvalues --- 0.17098 0.17939 0.19684 0.20600 0.25925 Eigenvalues --- 0.26676 0.28797 0.30445 0.30793 0.31837 Eigenvalues --- 0.34267 0.34513 0.34595 0.34682 0.34708 Eigenvalues --- 0.34752 0.34781 0.34806 0.34810 0.34846 Eigenvalues --- 0.34918 0.34944 0.35154 0.36116 0.36923 Eigenvalues --- 0.39611 0.46296 0.53652 0.54418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.19202570D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.32149 0.11675 -1.01330 0.61831 0.08222 RFO-DIIS coefs: -0.12546 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00386512 RMS(Int)= 0.00001187 Iteration 2 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87400 0.00003 -0.00008 0.00018 0.00010 2.87410 R2 2.06056 -0.00000 -0.00001 0.00000 -0.00001 2.06055 R3 2.06076 0.00000 -0.00006 0.00005 -0.00001 2.06075 R4 2.06195 -0.00001 0.00009 -0.00010 -0.00001 2.06195 R5 2.77562 -0.00008 0.00038 -0.00029 0.00009 2.77572 R6 2.91874 0.00006 0.00043 0.00013 0.00056 2.91930 R7 2.71807 0.00010 -0.00104 0.00092 -0.00012 2.71795 R8 2.74401 -0.00019 0.00054 -0.00081 -0.00027 2.74374 R9 2.75171 -0.00004 0.00081 -0.00078 0.00003 2.75174 R10 2.90261 -0.00000 -0.00031 0.00004 -0.00027 2.90234 R11 2.87816 -0.00009 0.00003 -0.00036 -0.00033 2.87783 R12 2.77724 0.00012 -0.00197 0.00163 -0.00034 2.77689 R13 2.91313 -0.00003 0.00021 -0.00020 0.00001 2.91313 R14 2.06009 0.00003 -0.00000 0.00009 0.00008 2.06017 R15 2.05824 -0.00003 0.00013 -0.00020 -0.00007 2.05817 R16 2.05838 -0.00002 0.00018 -0.00021 -0.00003 2.05834 R17 2.06122 0.00000 -0.00010 0.00009 -0.00001 2.06121 R18 2.06550 0.00002 0.00015 -0.00005 0.00011 2.06561 R19 2.06150 -0.00002 0.00011 -0.00015 -0.00003 2.06147 R20 2.06112 0.00001 -0.00008 0.00009 0.00002 2.06114 R21 1.82313 0.00002 -0.00008 0.00009 0.00001 1.82314 R22 2.06081 -0.00007 0.00025 -0.00040 -0.00015 2.06066 R23 2.05840 0.00004 -0.00045 0.00042 -0.00003 2.05836 R24 2.07485 0.00002 -0.00032 0.00039 0.00006 2.07491 R25 1.83137 -0.00004 -0.00002 -0.00009 -0.00011 1.83126 A1 1.93966 -0.00002 0.00052 -0.00042 0.00010 1.93976 A2 1.92926 -0.00001 -0.00000 -0.00010 -0.00010 1.92916 A3 1.90644 0.00001 -0.00027 0.00028 0.00001 1.90645 A4 1.90859 0.00001 -0.00009 0.00016 0.00007 1.90865 A5 1.87560 0.00001 -0.00029 0.00024 -0.00005 1.87555 A6 1.90319 -0.00001 0.00012 -0.00015 -0.00003 1.90317 A7 1.97303 0.00001 -0.00007 0.00017 0.00011 1.97314 A8 1.97457 0.00000 -0.00067 0.00037 -0.00030 1.97427 A9 1.83786 -0.00002 0.00015 -0.00039 -0.00024 1.83762 A10 1.78014 0.00000 -0.00009 0.00048 0.00038 1.78053 A11 1.96083 0.00002 0.00013 0.00024 0.00038 1.96121 A12 1.94150 -0.00001 0.00055 -0.00087 -0.00032 1.94118 A13 1.88427 0.00001 0.00013 -0.00056 -0.00044 1.88384 A14 2.03816 0.00008 -0.00074 0.00103 0.00028 2.03844 A15 2.05274 -0.00009 -0.00076 -0.00032 -0.00107 2.05167 A16 1.79813 0.00004 -0.00079 0.00040 -0.00041 1.79772 A17 1.98090 0.00001 -0.00087 0.00056 -0.00030 1.98061 A18 1.96297 -0.00003 0.00067 -0.00082 -0.00015 1.96282 A19 1.98843 -0.00007 0.00024 -0.00050 -0.00026 1.98817 A20 1.83288 0.00005 0.00052 0.00055 0.00108 1.83395 A21 1.89518 -0.00000 0.00032 -0.00020 0.00011 1.89530 A22 1.83738 -0.00003 -0.00001 -0.00038 -0.00043 1.83695 A23 1.91201 -0.00001 -0.00038 -0.00010 -0.00047 1.91154 A24 1.91285 0.00000 0.00079 -0.00049 0.00031 1.91316 A25 1.93936 0.00001 -0.00021 0.00009 -0.00012 1.93924 A26 1.97969 0.00002 -0.00005 0.00047 0.00043 1.98011 A27 1.88193 0.00000 -0.00013 0.00038 0.00025 1.88218 A28 1.84366 -0.00004 0.00033 -0.00020 0.00010 1.84377 A29 1.91169 -0.00001 0.00003 -0.00065 -0.00061 1.91108 A30 1.91832 0.00002 0.00046 -0.00005 0.00042 1.91874 A31 1.97663 0.00003 -0.00046 0.00029 -0.00016 1.97647 A32 1.93332 0.00002 0.00010 0.00035 0.00046 1.93378 A33 1.88011 -0.00001 -0.00041 0.00023 -0.00019 1.87991 A34 1.95302 0.00002 -0.00031 0.00035 0.00004 1.95306 A35 1.91084 -0.00004 0.00014 -0.00040 -0.00026 1.91058 A36 1.92763 -0.00003 0.00023 -0.00041 -0.00018 1.92745 A37 1.87985 0.00001 -0.00002 0.00012 0.00010 1.87995 A38 1.88812 0.00002 -0.00007 0.00027 0.00019 1.88831 A39 1.90314 0.00003 0.00003 0.00009 0.00013 1.90327 A40 1.89648 0.00004 0.00056 -0.00011 0.00045 1.89694 A41 1.91704 -0.00004 -0.00060 0.00003 -0.00058 1.91646 A42 1.91166 0.00003 -0.00071 0.00057 -0.00014 1.91152 A43 1.98372 0.00009 -0.00155 0.00227 0.00072 1.98443 A44 1.86863 -0.00000 0.00058 -0.00044 0.00013 1.86876 A45 1.90236 -0.00003 0.00114 -0.00102 0.00010 1.90247 A46 1.87660 -0.00005 0.00134 -0.00159 -0.00025 1.87635 A47 1.86554 -0.00005 0.00035 -0.00076 -0.00041 1.86513 D1 -1.19786 -0.00001 0.00179 -0.00277 -0.00099 -1.19885 D2 3.07296 -0.00002 0.00240 -0.00375 -0.00135 3.07161 D3 0.94907 0.00001 0.00201 -0.00263 -0.00062 0.94845 D4 0.92476 -0.00001 0.00202 -0.00292 -0.00090 0.92386 D5 -1.08761 -0.00002 0.00264 -0.00390 -0.00126 -1.08887 D6 3.07168 0.00001 0.00225 -0.00278 -0.00053 3.07115 D7 3.01886 -0.00001 0.00200 -0.00299 -0.00099 3.01788 D8 1.00650 -0.00002 0.00262 -0.00397 -0.00135 1.00514 D9 -1.11739 0.00000 0.00223 -0.00285 -0.00062 -1.11802 D10 -2.81763 -0.00003 0.00177 -0.00064 0.00114 -2.81649 D11 1.10616 0.00002 0.00348 -0.00058 0.00290 1.10907 D12 -0.69191 -0.00002 0.00087 0.00020 0.00108 -0.69083 D13 -3.05129 0.00002 0.00258 0.00026 0.00284 -3.04845 D14 1.38843 -0.00002 0.00153 -0.00043 0.00111 1.38954 D15 -0.97096 0.00003 0.00324 -0.00037 0.00287 -0.96809 D16 2.52643 0.00001 -0.00401 -0.00022 -0.00423 2.52220 D17 -1.62234 0.00001 -0.00434 -0.00035 -0.00470 -1.62703 D18 0.44005 -0.00000 -0.00456 -0.00050 -0.00506 0.43499 D19 0.40176 0.00000 -0.00353 -0.00093 -0.00445 0.39731 D20 2.53618 -0.00000 -0.00386 -0.00106 -0.00492 2.53126 D21 -1.68462 -0.00001 -0.00407 -0.00121 -0.00528 -1.68990 D22 -1.69219 -0.00003 -0.00388 -0.00108 -0.00496 -1.69715 D23 0.44223 -0.00003 -0.00422 -0.00121 -0.00543 0.43680 D24 2.50461 -0.00004 -0.00443 -0.00136 -0.00579 2.49883 D25 -3.03384 -0.00003 -0.00141 -0.00220 -0.00361 -3.03745 D26 -0.87913 -0.00003 -0.00131 -0.00211 -0.00341 -0.88254 D27 1.10412 -0.00002 -0.00101 -0.00190 -0.00291 1.10121 D28 0.69413 0.00003 0.00216 0.00073 0.00289 0.69702 D29 2.85272 -0.00002 0.00143 0.00070 0.00213 2.85485 D30 -1.27021 -0.00004 0.00171 0.00022 0.00192 -1.26828 D31 3.04602 0.00007 0.00043 0.00137 0.00180 3.04783 D32 -1.07858 0.00002 -0.00030 0.00133 0.00105 -1.07753 D33 1.08168 -0.00000 -0.00002 0.00086 0.00084 1.08253 D34 -3.03580 0.00001 0.00676 0.00044 0.00721 -3.02859 D35 -0.98815 0.00000 0.00669 0.00026 0.00695 -0.98121 D36 1.11104 0.00002 0.00687 0.00014 0.00700 1.11805 D37 0.96402 0.00001 0.00824 0.00052 0.00878 0.97280 D38 3.01166 0.00000 0.00817 0.00034 0.00851 3.02018 D39 -1.17233 0.00002 0.00835 0.00022 0.00857 -1.16375 D40 -0.39904 -0.00001 -0.00415 -0.00145 -0.00560 -0.40463 D41 1.68763 -0.00002 -0.00461 -0.00162 -0.00622 1.68141 D42 -2.53402 -0.00002 -0.00451 -0.00151 -0.00602 -2.54004 D43 -2.55264 -0.00001 -0.00267 -0.00214 -0.00481 -2.55745 D44 -0.46597 -0.00002 -0.00313 -0.00230 -0.00543 -0.47141 D45 1.59557 -0.00002 -0.00304 -0.00219 -0.00523 1.59033 D46 1.65903 -0.00001 -0.00353 -0.00198 -0.00551 1.65352 D47 -2.53749 -0.00001 -0.00399 -0.00214 -0.00613 -2.54362 D48 -0.47595 -0.00001 -0.00390 -0.00204 -0.00593 -0.48188 D49 1.18186 0.00000 0.00337 -0.00094 0.00243 1.18429 D50 -3.01850 -0.00000 0.00324 -0.00084 0.00241 -3.01609 D51 -0.92268 -0.00001 0.00351 -0.00123 0.00229 -0.92040 D52 -3.05052 0.00001 0.00188 -0.00038 0.00150 -3.04902 D53 -0.96770 0.00001 0.00175 -0.00027 0.00147 -0.96622 D54 1.12812 -0.00000 0.00202 -0.00067 0.00135 1.12947 D55 -1.01491 0.00003 0.00288 -0.00012 0.00276 -1.01214 D56 1.06792 0.00003 0.00275 -0.00001 0.00274 1.07066 D57 -3.11945 0.00002 0.00303 -0.00041 0.00262 -3.11683 D58 -1.30598 0.00003 -0.00519 0.00349 -0.00170 -1.30768 D59 3.03442 -0.00003 -0.00484 0.00309 -0.00175 3.03267 D60 0.90119 0.00002 -0.00559 0.00348 -0.00212 0.89908 D61 -0.00568 -0.00000 0.00475 0.00142 0.00617 0.00049 D62 -2.09790 0.00002 0.00476 0.00218 0.00695 -2.09095 D63 2.07077 0.00001 0.00555 0.00143 0.00697 2.07775 D64 -2.07409 0.00002 0.00533 0.00172 0.00705 -2.06704 D65 2.11687 0.00004 0.00533 0.00249 0.00783 2.12470 D66 0.00236 0.00003 0.00612 0.00173 0.00785 0.01022 D67 2.08557 -0.00001 0.00569 0.00082 0.00651 2.09208 D68 -0.00665 0.00002 0.00570 0.00159 0.00728 0.00063 D69 -2.12116 0.00000 0.00648 0.00083 0.00731 -2.11385 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.015103 0.001800 NO RMS Displacement 0.003865 0.001200 NO Predicted change in Energy=-1.462566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030850 0.000836 0.001958 2 6 0 -0.009893 -0.008780 1.522692 3 7 0 1.348287 0.043897 2.079542 4 6 0 1.284579 -0.409860 3.457269 5 6 0 0.291926 -1.579893 3.390168 6 6 0 -0.555210 -1.321074 2.128505 7 1 0 -1.617973 -1.209910 2.339685 8 1 0 -0.442658 -2.136186 1.412509 9 1 0 0.840239 -2.518679 3.309180 10 1 0 -0.295133 -1.614361 4.306894 11 6 0 2.642400 -0.784699 4.036051 12 1 0 3.289865 0.087903 4.155063 13 1 0 2.506406 -1.233868 5.020822 14 1 0 3.149445 -1.498832 3.386000 15 8 0 0.653197 0.576678 4.344646 16 1 0 1.277975 1.294568 4.502933 17 6 0 2.126052 1.242924 1.800586 18 1 0 3.145756 1.115004 2.165183 19 1 0 2.188112 1.394174 0.723687 20 1 0 1.701694 2.156037 2.238466 21 8 0 -0.808550 1.119431 1.920099 22 1 0 -0.732923 1.192012 2.883473 23 1 0 0.293601 0.965353 -0.389708 24 1 0 0.612705 -0.785244 -0.394416 25 1 0 -1.051906 -0.166510 -0.344475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520909 0.000000 3 N 2.494038 1.468846 0.000000 4 C 3.719973 2.362014 1.451925 0.000000 5 C 3.752713 2.459056 2.338874 1.535851 0.000000 6 C 2.558242 1.544828 2.342828 2.445557 1.541564 7 H 3.074058 2.167052 3.230852 3.211523 2.210908 8 H 2.593473 2.173771 2.899168 3.185057 2.181790 9 H 4.247879 3.195913 2.887372 2.160205 1.090195 10 H 4.605560 3.226613 3.226724 2.160596 1.089134 11 C 4.902779 3.735463 2.487816 1.522883 2.564026 12 H 5.318178 4.222218 2.842438 2.180793 3.514861 13 H 5.757705 4.479901 3.409553 2.148616 2.771767 14 H 4.880064 3.958988 2.707585 2.160709 2.858671 15 O 4.433786 2.957342 2.428519 1.469469 2.385864 16 H 4.862668 3.498450 2.727994 1.999633 3.236212 17 C 3.070842 2.491234 1.456160 2.486839 3.722779 18 H 4.001467 3.410836 2.094159 2.731058 4.111861 19 H 2.717733 2.727254 2.089712 3.397555 4.421619 20 H 3.556483 2.851016 2.147391 2.871113 4.155843 21 O 2.352729 1.438279 2.415397 3.013770 3.264735 22 H 3.196081 1.953560 2.509165 2.639233 2.998418 23 H 1.090396 2.167560 2.838774 4.203865 4.556944 24 H 1.090503 2.160052 2.710908 3.927824 3.880391 25 H 1.091135 2.144058 3.417756 4.468964 4.213205 6 7 8 9 10 6 C 0.000000 7 H 1.089229 0.000000 8 H 1.090745 1.760399 0.000000 9 H 2.185299 2.948831 2.321527 0.000000 10 H 2.213377 2.404870 2.944746 1.761333 0.000000 11 C 3.761800 4.605349 4.269318 2.604383 3.064441 12 H 4.569109 5.391363 5.138084 3.675657 3.971519 13 H 4.212671 4.919306 4.746691 2.712300 2.916006 14 H 3.916294 4.889429 4.147781 2.525553 3.567423 15 O 3.158005 3.517098 4.142216 3.269313 2.387762 16 H 3.979957 4.397564 4.927613 4.019641 3.312849 17 C 3.724349 4.508297 4.262306 4.251920 4.506417 18 H 4.430911 5.303658 4.900354 4.452841 4.886315 19 H 4.107541 4.886613 4.456329 4.879749 5.296901 20 H 4.146807 4.728640 4.868637 4.872525 4.741478 21 O 2.462453 2.501409 3.315202 4.228935 3.665243 22 H 2.630049 2.616916 3.650327 4.052813 3.177029 23 H 3.505656 3.979381 3.661913 5.110682 5.390696 24 H 2.831301 3.554092 2.490745 4.095509 4.859416 25 H 2.774050 2.934933 2.708838 4.739421 4.929931 11 12 13 14 15 11 C 0.000000 12 H 1.093073 0.000000 13 H 1.090881 1.763639 0.000000 14 H 1.090709 1.768871 1.776611 0.000000 15 O 2.430125 2.688283 2.677625 3.384967 0.000000 16 H 2.530413 2.371657 2.858363 3.543025 0.964763 17 C 3.061890 2.869163 4.080329 3.328377 3.014204 18 H 2.713372 2.243954 3.752418 2.884883 3.354505 19 H 3.990692 3.833347 5.047107 4.047413 4.016916 20 H 3.572697 3.236172 4.458758 4.095227 2.833675 21 O 4.473480 4.780808 5.112869 4.966879 2.882657 22 H 4.077822 4.361058 4.576724 4.750363 2.105942 23 H 5.307248 5.513843 6.245552 5.337042 4.763873 24 H 4.873264 5.350452 5.754317 4.608232 4.931042 25 H 5.763598 6.257919 6.525891 5.774329 5.044558 16 17 18 19 20 16 H 0.000000 17 C 2.832769 0.000000 18 H 2.997653 1.090454 0.000000 19 H 3.888570 1.089238 1.752977 0.000000 20 H 2.459568 1.097996 1.781694 1.763971 0.000000 21 O 3.324950 2.939630 3.961896 3.238343 2.734453 22 H 2.583966 3.057609 3.945380 3.638405 2.696802 23 H 5.001531 2.869200 3.832056 2.238907 3.210569 24 H 5.362110 3.349883 4.071712 2.912374 4.095009 25 H 5.573192 4.084998 5.055792 3.751589 4.432620 21 22 23 24 25 21 O 0.000000 22 H 0.969060 0.000000 23 H 2.563920 3.437854 0.000000 24 H 3.317337 4.057685 1.779449 0.000000 25 H 2.615562 3.516672 1.758849 1.776585 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461926 -0.281469 -0.738655 2 6 0 1.192624 0.145776 -0.017892 3 7 0 0.005348 -0.602441 -0.451546 4 6 0 -1.169037 0.155015 -0.057635 5 6 0 -0.758108 1.605934 -0.348856 6 6 0 0.783241 1.603745 -0.323223 7 1 0 1.201486 2.265062 0.434505 8 1 0 1.187086 1.908861 -1.289420 9 1 0 -1.134099 1.901438 -1.328568 10 1 0 -1.203021 2.267852 0.392852 11 6 0 -2.440736 -0.281772 -0.772598 12 1 0 -2.753914 -1.284743 -0.471304 13 1 0 -3.250600 0.406593 -0.527052 14 1 0 -2.289268 -0.282423 -1.852738 15 8 0 -1.406896 0.108659 1.391715 16 1 0 -1.764303 -0.758229 1.618723 17 6 0 0.001199 -2.035189 -0.191514 18 1 0 -0.872056 -2.492742 -0.657520 19 1 0 0.880876 -2.490000 -0.645117 20 1 0 0.011209 -2.289928 0.876476 21 8 0 1.472195 -0.034314 1.381412 22 1 0 0.646579 0.140310 1.857795 23 1 0 2.759872 -1.288889 -0.446597 24 1 0 2.318696 -0.245829 -1.819123 25 1 0 3.274980 0.392742 -0.464869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9476564 1.2122770 1.0626066 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 630.1536556557 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.84D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000239 -0.000105 0.000288 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.134593972 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014853 0.000005114 -0.000022748 2 6 0.000137757 -0.000086216 -0.000020945 3 7 -0.000160693 0.000121246 0.000029465 4 6 0.000159139 -0.000092049 -0.000255732 5 6 -0.000055471 0.000068362 0.000087752 6 6 0.000021356 -0.000074485 0.000049201 7 1 0.000011345 0.000035269 -0.000001400 8 1 -0.000041073 -0.000014501 0.000015380 9 1 0.000051232 0.000036635 -0.000034062 10 1 -0.000002887 -0.000035635 0.000004761 11 6 0.000005125 -0.000004826 0.000064345 12 1 -0.000010113 -0.000014113 0.000015451 13 1 0.000011204 -0.000004662 -0.000002802 14 1 0.000003515 -0.000003995 -0.000002993 15 8 -0.000112728 0.000022271 0.000127171 16 1 -0.000004121 -0.000023383 -0.000026604 17 6 0.000011755 -0.000165303 0.000005165 18 1 0.000001332 0.000040925 -0.000001910 19 1 -0.000002009 0.000043239 -0.000025616 20 1 0.000006262 0.000017406 -0.000016874 21 8 -0.000032173 0.000127883 -0.000005514 22 1 -0.000008156 0.000002245 0.000008546 23 1 0.000004470 0.000012854 0.000012758 24 1 0.000008854 -0.000002010 -0.000003622 25 1 0.000010928 -0.000012270 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255732 RMS 0.000061988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124807 RMS 0.000026413 Search for a local minimum. Step number 12 out of a maximum of 150 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 7 8 9 10 11 12 DE= -2.69D-06 DEPred=-1.46D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 1.5177D+00 1.1613D-01 Trust test= 1.84D+00 RLast= 3.87D-02 DXMaxT set to 9.02D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00206 0.00384 0.00491 0.00739 Eigenvalues --- 0.01113 0.01270 0.02021 0.02822 0.03444 Eigenvalues --- 0.04763 0.04955 0.05007 0.05514 0.05535 Eigenvalues --- 0.05617 0.05787 0.05863 0.06791 0.06917 Eigenvalues --- 0.06984 0.07149 0.07187 0.07665 0.08304 Eigenvalues --- 0.08706 0.09767 0.10129 0.12652 0.14326 Eigenvalues --- 0.14730 0.15993 0.15999 0.15999 0.16001 Eigenvalues --- 0.16011 0.16020 0.16162 0.16390 0.16904 Eigenvalues --- 0.17670 0.18526 0.20049 0.20623 0.25836 Eigenvalues --- 0.26786 0.28831 0.30442 0.30740 0.31508 Eigenvalues --- 0.34295 0.34508 0.34596 0.34684 0.34707 Eigenvalues --- 0.34752 0.34789 0.34805 0.34811 0.34822 Eigenvalues --- 0.34929 0.34946 0.35308 0.35923 0.38352 Eigenvalues --- 0.39921 0.46837 0.53692 0.54520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.77700740D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.92651 -0.08572 -0.58790 0.68684 RFO-DIIS coefs: -0.07935 -0.00736 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00885497 RMS(Int)= 0.00004901 Iteration 2 RMS(Cart)= 0.00006162 RMS(Int)= 0.00001351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87410 0.00001 0.00016 0.00005 0.00021 2.87431 R2 2.06055 0.00001 0.00000 0.00004 0.00005 2.06060 R3 2.06075 0.00001 -0.00002 0.00005 0.00002 2.06077 R4 2.06195 -0.00001 -0.00001 -0.00002 -0.00002 2.06192 R5 2.77572 -0.00009 0.00036 -0.00051 -0.00014 2.77558 R6 2.91930 0.00007 0.00135 0.00014 0.00149 2.92079 R7 2.71795 0.00012 -0.00036 0.00038 0.00002 2.71797 R8 2.74374 0.00001 -0.00039 0.00026 -0.00013 2.74361 R9 2.75174 -0.00004 0.00048 -0.00037 0.00011 2.75185 R10 2.90234 -0.00006 -0.00072 -0.00034 -0.00107 2.90127 R11 2.87783 0.00004 -0.00062 0.00057 -0.00006 2.87778 R12 2.77689 0.00011 -0.00093 0.00032 -0.00060 2.77629 R13 2.91313 -0.00002 0.00001 -0.00006 -0.00006 2.91308 R14 2.06017 -0.00000 0.00017 -0.00011 0.00006 2.06023 R15 2.05817 0.00001 -0.00012 0.00013 0.00002 2.05818 R16 2.05834 -0.00001 -0.00003 -0.00000 -0.00003 2.05831 R17 2.06121 -0.00000 -0.00005 -0.00002 -0.00007 2.06114 R18 2.06561 -0.00002 0.00022 -0.00015 0.00007 2.06568 R19 2.06147 -0.00000 -0.00004 0.00003 -0.00001 2.06146 R20 2.06114 0.00001 0.00002 -0.00001 0.00001 2.06115 R21 1.82314 -0.00002 -0.00001 -0.00008 -0.00008 1.82305 R22 2.06066 -0.00000 -0.00030 0.00018 -0.00012 2.06054 R23 2.05836 0.00003 -0.00000 0.00008 0.00008 2.05844 R24 2.07491 0.00001 -0.00008 0.00002 -0.00005 2.07486 R25 1.83126 0.00001 -0.00022 0.00012 -0.00010 1.83116 A1 1.93976 -0.00003 0.00013 -0.00024 -0.00012 1.93964 A2 1.92916 0.00000 -0.00022 0.00008 -0.00014 1.92902 A3 1.90645 0.00001 0.00010 0.00005 0.00015 1.90660 A4 1.90865 0.00001 0.00002 -0.00006 -0.00004 1.90862 A5 1.87555 0.00001 -0.00003 0.00015 0.00012 1.87567 A6 1.90317 -0.00000 0.00001 0.00003 0.00004 1.90320 A7 1.97314 -0.00001 -0.00011 -0.00052 -0.00062 1.97253 A8 1.97427 0.00001 -0.00051 0.00056 0.00007 1.97434 A9 1.83762 -0.00002 -0.00067 0.00041 -0.00027 1.83735 A10 1.78053 -0.00001 0.00105 0.00005 0.00107 1.78160 A11 1.96121 -0.00000 0.00071 -0.00078 -0.00006 1.96115 A12 1.94118 0.00002 -0.00045 0.00025 -0.00019 1.94099 A13 1.88384 0.00002 -0.00055 0.00048 -0.00010 1.88374 A14 2.03844 -0.00003 0.00027 -0.00060 -0.00033 2.03811 A15 2.05167 0.00004 -0.00175 0.00148 -0.00025 2.05141 A16 1.79772 0.00002 -0.00108 -0.00008 -0.00119 1.79654 A17 1.98061 0.00002 -0.00064 0.00124 0.00061 1.98122 A18 1.96282 0.00002 0.00023 0.00020 0.00043 1.96325 A19 1.98817 -0.00001 -0.00072 0.00014 -0.00056 1.98761 A20 1.83395 -0.00005 0.00202 -0.00172 0.00031 1.83426 A21 1.89530 0.00001 0.00032 0.00001 0.00032 1.89561 A22 1.83695 0.00000 -0.00083 0.00009 -0.00082 1.83613 A23 1.91154 -0.00002 -0.00122 -0.00068 -0.00188 1.90966 A24 1.91316 0.00001 0.00088 0.00064 0.00154 1.91469 A25 1.93924 0.00000 -0.00032 -0.00016 -0.00046 1.93878 A26 1.98011 0.00001 0.00087 0.00001 0.00090 1.98101 A27 1.88218 0.00001 0.00054 0.00008 0.00061 1.88279 A28 1.84377 -0.00001 0.00049 0.00015 0.00057 1.84433 A29 1.91108 -0.00000 -0.00130 -0.00025 -0.00153 1.90955 A30 1.91874 0.00001 0.00098 0.00034 0.00135 1.92009 A31 1.97647 0.00001 -0.00044 -0.00010 -0.00052 1.97594 A32 1.93378 -0.00000 0.00084 -0.00004 0.00082 1.93460 A33 1.87991 -0.00001 -0.00053 -0.00009 -0.00063 1.87928 A34 1.95306 0.00001 0.00005 0.00010 0.00016 1.95322 A35 1.91058 0.00001 -0.00044 0.00026 -0.00018 1.91040 A36 1.92745 -0.00000 -0.00034 0.00023 -0.00011 1.92733 A37 1.87995 -0.00001 0.00019 -0.00033 -0.00013 1.87982 A38 1.88831 0.00000 0.00032 -0.00011 0.00021 1.88853 A39 1.90327 -0.00001 0.00024 -0.00019 0.00006 1.90333 A40 1.89694 -0.00004 0.00106 -0.00108 -0.00001 1.89692 A41 1.91646 0.00005 -0.00094 0.00080 -0.00016 1.91630 A42 1.91152 0.00003 -0.00002 0.00011 0.00009 1.91161 A43 1.98443 0.00000 0.00068 -0.00069 -0.00002 1.98441 A44 1.86876 -0.00002 0.00026 0.00003 0.00029 1.86905 A45 1.90247 -0.00003 0.00001 0.00011 0.00011 1.90258 A46 1.87635 -0.00004 0.00005 -0.00034 -0.00029 1.87606 A47 1.86513 0.00001 -0.00067 0.00018 -0.00049 1.86464 D1 -1.19885 0.00000 -0.00027 0.00049 0.00021 -1.19864 D2 3.07161 0.00001 -0.00120 0.00040 -0.00080 3.07081 D3 0.94845 -0.00002 0.00009 -0.00051 -0.00042 0.94803 D4 0.92386 -0.00000 -0.00031 0.00031 -0.00001 0.92385 D5 -1.08887 0.00000 -0.00124 0.00022 -0.00102 -1.08989 D6 3.07115 -0.00002 0.00005 -0.00070 -0.00064 3.07051 D7 3.01788 0.00000 -0.00037 0.00042 0.00004 3.01792 D8 1.00514 0.00000 -0.00130 0.00033 -0.00097 1.00418 D9 -1.11802 -0.00002 -0.00001 -0.00058 -0.00059 -1.11860 D10 -2.81649 0.00002 0.00399 0.00061 0.00461 -2.81188 D11 1.10907 -0.00002 0.00689 -0.00150 0.00540 1.11446 D12 -0.69083 0.00003 0.00399 0.00105 0.00506 -0.68577 D13 -3.04845 -0.00001 0.00690 -0.00106 0.00584 -3.04261 D14 1.38954 0.00005 0.00442 0.00101 0.00543 1.39497 D15 -0.96809 0.00001 0.00732 -0.00110 0.00622 -0.96187 D16 2.52220 -0.00002 -0.01194 -0.00142 -0.01336 2.50884 D17 -1.62703 -0.00001 -0.01290 -0.00159 -0.01449 -1.64153 D18 0.43499 -0.00001 -0.01374 -0.00164 -0.01538 0.41961 D19 0.39731 -0.00001 -0.01222 -0.00111 -0.01334 0.38397 D20 2.53126 -0.00000 -0.01318 -0.00128 -0.01447 2.51679 D21 -1.68990 -0.00001 -0.01402 -0.00134 -0.01535 -1.70525 D22 -1.69715 -0.00001 -0.01344 -0.00035 -0.01379 -1.71094 D23 0.43680 -0.00000 -0.01440 -0.00052 -0.01492 0.42188 D24 2.49883 -0.00001 -0.01524 -0.00057 -0.01580 2.48302 D25 -3.03745 0.00001 -0.00684 0.00022 -0.00662 -3.04407 D26 -0.88254 -0.00001 -0.00700 -0.00062 -0.00760 -0.89014 D27 1.10121 -0.00001 -0.00554 -0.00087 -0.00643 1.09478 D28 0.69702 -0.00001 0.00620 -0.00051 0.00567 0.70269 D29 2.85485 0.00000 0.00422 0.00031 0.00452 2.85937 D30 -1.26828 0.00004 0.00434 0.00145 0.00578 -1.26251 D31 3.04783 -0.00000 0.00430 0.00054 0.00484 3.05267 D32 -1.07753 0.00001 0.00232 0.00136 0.00369 -1.07384 D33 1.08253 0.00004 0.00244 0.00250 0.00494 1.08747 D34 -3.02859 0.00001 0.00331 0.00142 0.00472 -3.02387 D35 -0.98121 0.00003 0.00305 0.00199 0.00503 -0.97618 D36 1.11805 0.00001 0.00355 0.00116 0.00471 1.12275 D37 0.97280 -0.00003 0.00584 -0.00033 0.00552 0.97832 D38 3.02018 0.00000 0.00558 0.00025 0.00583 3.02601 D39 -1.16375 -0.00002 0.00608 -0.00058 0.00551 -1.15824 D40 -0.40463 0.00002 -0.01365 -0.00007 -0.01371 -0.41835 D41 1.68141 0.00000 -0.01512 -0.00055 -0.01567 1.66573 D42 -2.54004 0.00001 -0.01467 -0.00049 -0.01514 -2.55518 D43 -2.55745 -0.00002 -0.01172 -0.00162 -0.01334 -2.57078 D44 -0.47141 -0.00003 -0.01319 -0.00210 -0.01530 -0.48670 D45 1.59033 -0.00003 -0.01273 -0.00204 -0.01477 1.57557 D46 1.65352 0.00002 -0.01303 -0.00058 -0.01361 1.63991 D47 -2.54362 0.00001 -0.01451 -0.00106 -0.01558 -2.55920 D48 -0.48188 0.00001 -0.01405 -0.00100 -0.01504 -0.49693 D49 1.18429 0.00001 0.00550 -0.00002 0.00548 1.18977 D50 -3.01609 0.00001 0.00548 -0.00019 0.00530 -3.01079 D51 -0.92040 0.00001 0.00529 -0.00011 0.00519 -0.91521 D52 -3.04902 0.00004 0.00310 0.00087 0.00397 -3.04506 D53 -0.96622 0.00004 0.00309 0.00071 0.00378 -0.96244 D54 1.12947 0.00004 0.00290 0.00078 0.00367 1.13314 D55 -1.01214 -0.00003 0.00541 -0.00118 0.00422 -1.00792 D56 1.07066 -0.00003 0.00539 -0.00135 0.00404 1.07470 D57 -3.11683 -0.00004 0.00520 -0.00127 0.00393 -3.11291 D58 -1.30768 -0.00001 -0.00371 -0.00037 -0.00409 -1.31177 D59 3.03267 -0.00001 -0.00366 0.00058 -0.00307 3.02961 D60 0.89908 0.00004 -0.00413 0.00139 -0.00274 0.89634 D61 0.00049 0.00001 0.01591 0.00081 0.01672 0.01721 D62 -2.09095 0.00001 0.01744 0.00108 0.01852 -2.07243 D63 2.07775 0.00001 0.01782 0.00129 0.01911 2.09686 D64 -2.06704 0.00003 0.01803 0.00165 0.01968 -2.04736 D65 2.12470 0.00004 0.01955 0.00191 0.02148 2.14618 D66 0.01022 0.00004 0.01994 0.00213 0.02206 0.03228 D67 2.09208 0.00002 0.01693 0.00166 0.01858 2.11065 D68 0.00063 0.00002 0.01846 0.00192 0.02038 0.02101 D69 -2.11385 0.00002 0.01884 0.00214 0.02096 -2.09289 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.042791 0.001800 NO RMS Displacement 0.008857 0.001200 NO Predicted change in Energy=-2.047030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028948 -0.003812 0.001314 2 6 0 -0.009309 -0.007487 1.522202 3 7 0 1.348817 0.043560 2.079145 4 6 0 1.284378 -0.410528 3.456655 5 6 0 0.297046 -1.584093 3.385798 6 6 0 -0.560427 -1.315899 2.133146 7 1 0 -1.619515 -1.193300 2.356042 8 1 0 -0.465303 -2.131912 1.415706 9 1 0 0.850791 -2.518255 3.289378 10 1 0 -0.282501 -1.632514 4.306675 11 6 0 2.642036 -0.781315 4.038343 12 1 0 3.284778 0.093893 4.163981 13 1 0 2.504720 -1.235823 5.020472 14 1 0 3.154752 -1.489884 3.386647 15 8 0 0.647157 0.572584 4.343131 16 1 0 1.269764 1.291316 4.505816 17 6 0 2.127196 1.242493 1.801192 18 1 0 3.148059 1.111745 2.161325 19 1 0 2.184980 1.397607 0.724564 20 1 0 1.705859 2.154657 2.243867 21 8 0 -0.804463 1.125129 1.914092 22 1 0 -0.734160 1.197429 2.877837 23 1 0 0.298789 0.958225 -0.393767 24 1 0 0.612770 -0.793309 -0.391263 25 1 0 -1.050122 -0.169586 -0.345484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521019 0.000000 3 N 2.493564 1.468774 0.000000 4 C 3.718819 2.361816 1.451855 0.000000 5 C 3.749438 2.460188 2.337267 1.535285 0.000000 6 C 2.559052 1.545615 2.344410 2.444316 1.541533 7 H 3.080507 2.166612 3.227614 3.202605 2.210503 8 H 2.592242 2.175421 2.909272 3.192181 2.182325 9 H 4.231752 3.188517 2.876733 2.158354 1.090225 10 H 4.610107 3.235527 3.229909 2.161225 1.089144 11 C 4.902679 3.736229 2.488231 1.522853 2.563055 12 H 5.321477 4.223776 2.845527 2.180906 3.513937 13 H 5.755803 4.479625 3.409448 2.148458 2.768985 14 H 4.879020 3.960421 2.705996 2.160604 2.859259 15 O 4.431785 2.953823 2.428544 1.469149 2.385439 16 H 4.863594 3.496408 2.729813 1.999306 3.235521 17 C 3.072750 2.490971 1.456218 2.486639 3.721560 18 H 4.000436 3.410298 2.094050 2.732856 4.110371 19 H 2.718188 2.724962 2.089857 3.397757 4.420067 20 H 3.563368 2.852625 2.147404 2.868567 4.155359 21 O 2.352584 1.438287 2.415295 3.016786 3.274007 22 H 3.196042 1.953197 2.511596 2.644815 3.009696 23 H 1.090420 2.167593 2.838038 4.203643 4.555051 24 H 1.090515 2.160057 2.710172 3.924799 3.871848 25 H 1.091122 2.144253 3.417479 4.468132 4.211668 6 7 8 9 10 6 C 0.000000 7 H 1.089211 0.000000 8 H 1.090709 1.759952 0.000000 9 H 2.184965 2.954494 2.322070 0.000000 10 H 2.213982 2.405303 2.939475 1.761756 0.000000 11 C 3.764483 4.600075 4.284611 2.605085 3.057689 12 H 4.571368 5.383085 5.154642 3.675941 3.965643 13 H 4.211673 4.910225 4.755875 2.716026 2.904388 14 H 3.924805 4.893234 4.171523 2.524924 3.561110 15 O 3.147803 3.493519 4.137835 3.271872 2.393334 16 H 3.971994 4.375247 4.927244 4.020957 3.316318 17 C 3.725437 4.503198 4.272734 4.241123 4.511069 18 H 4.432507 5.299143 4.912601 4.441491 4.888990 19 H 4.109073 4.883514 4.467571 4.867474 5.301095 20 H 4.146453 4.720118 4.875907 4.864190 4.748833 21 O 2.462957 2.496947 3.312362 4.231492 3.688020 22 H 2.627083 2.602251 3.646179 4.060510 3.202210 23 H 3.506448 3.983767 3.661554 5.094720 5.398516 24 H 2.832337 3.562411 2.493840 4.071758 4.855553 25 H 2.774426 2.944561 2.700838 4.726726 4.936798 11 12 13 14 15 11 C 0.000000 12 H 1.093111 0.000000 13 H 1.090876 1.763579 0.000000 14 H 1.090713 1.769041 1.776646 0.000000 15 O 2.430120 2.686686 2.679490 3.384770 0.000000 16 H 2.529321 2.368746 2.859444 3.541299 0.964719 17 C 3.060343 2.870897 4.080237 3.321961 3.016744 18 H 2.713473 2.250633 3.754955 2.875750 3.362363 19 H 3.992209 3.839116 5.048961 4.045337 4.017410 20 H 3.566021 3.229021 4.454556 4.085085 2.833851 21 O 4.474967 4.779889 5.116091 4.968108 2.883182 22 H 4.081777 4.361630 4.582788 4.754385 2.108448 23 H 5.306638 5.516907 6.244514 5.333038 4.765320 24 H 4.872317 5.355092 5.749971 4.606463 4.927609 25 H 5.764042 6.260676 6.524358 5.775202 5.041297 16 17 18 19 20 16 H 0.000000 17 C 2.837704 0.000000 18 H 3.009465 1.090390 0.000000 19 H 3.891887 1.089278 1.753145 0.000000 20 H 2.460071 1.097967 1.781690 1.763792 0.000000 21 O 3.323713 2.936179 3.960269 3.228930 2.733202 22 H 2.583571 3.057540 3.948716 3.632910 2.696645 23 H 5.005962 2.870841 3.830196 2.236390 3.220001 24 H 5.362713 3.353332 4.070949 2.918395 4.102348 25 H 5.572362 4.086262 5.054763 3.750598 4.438725 21 22 23 24 25 21 O 0.000000 22 H 0.969007 0.000000 23 H 2.563442 3.439127 0.000000 24 H 3.317170 4.057619 1.779455 0.000000 25 H 2.615783 3.515446 1.758935 1.776608 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.460227 -0.277736 -0.743492 2 6 0 1.192325 0.145455 -0.017660 3 7 0 0.005161 -0.602481 -0.451859 4 6 0 -1.169131 0.154895 -0.057775 5 6 0 -0.759621 1.604067 -0.356607 6 6 0 0.781349 1.605470 -0.314949 7 1 0 1.189441 2.260100 0.454012 8 1 0 1.195217 1.922020 -1.273153 9 1 0 -1.125534 1.887887 -1.343594 10 1 0 -1.214482 2.272179 0.373435 11 6 0 -2.442386 -0.284922 -0.768032 12 1 0 -2.757296 -1.284980 -0.458830 13 1 0 -3.250605 0.406840 -0.526668 14 1 0 -2.292034 -0.293809 -1.848296 15 8 0 -1.403218 0.114668 1.392047 16 1 0 -1.762288 -0.750370 1.623262 17 6 0 0.000906 -2.035205 -0.191375 18 1 0 -0.869526 -2.493486 -0.661776 19 1 0 0.883479 -2.489454 -0.639985 20 1 0 0.005622 -2.289560 0.876713 21 8 0 1.475730 -0.041041 1.380041 22 1 0 0.652644 0.136843 1.859478 23 1 0 2.759611 -1.286182 -0.456399 24 1 0 2.314021 -0.237776 -1.823423 25 1 0 3.273490 0.395965 -0.469123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9477731 1.2123744 1.0626418 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 630.1644336242 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.84D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000380 -0.000129 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.134598396 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019403 0.000005455 0.000003202 2 6 0.000040086 -0.000142638 -0.000096575 3 7 -0.000080369 0.000231407 0.000120185 4 6 0.000162695 -0.000244651 -0.000237811 5 6 -0.000041997 0.000072480 0.000027563 6 6 0.000025685 -0.000004467 0.000025518 7 1 -0.000005978 0.000009029 0.000017707 8 1 -0.000016317 -0.000006377 0.000013553 9 1 0.000009914 0.000006782 -0.000034579 10 1 -0.000016488 -0.000021514 -0.000008602 11 6 0.000026185 0.000039964 0.000029478 12 1 -0.000011072 -0.000018681 -0.000020844 13 1 0.000019875 -0.000003615 0.000001631 14 1 0.000018759 -0.000005768 0.000019996 15 8 -0.000140400 0.000093826 0.000168395 16 1 0.000007258 0.000001492 -0.000019383 17 6 -0.000018307 -0.000185458 -0.000029975 18 1 0.000051070 0.000043855 0.000015392 19 1 -0.000000910 0.000020746 0.000014487 20 1 0.000007916 0.000034612 -0.000017260 21 8 -0.000031043 0.000074366 -0.000022249 22 1 0.000006135 0.000000641 0.000027027 23 1 0.000001594 -0.000004084 0.000002381 24 1 0.000002197 0.000001090 0.000005184 25 1 0.000002917 0.000001509 -0.000004420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244651 RMS 0.000070635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212312 RMS 0.000027165 Search for a local minimum. Step number 13 out of a maximum of 150 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 7 8 9 10 11 12 13 DE= -4.42D-06 DEPred=-2.05D-06 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-02 DXNew= 1.5177D+00 2.7253D-01 Trust test= 2.16D+00 RLast= 9.08D-02 DXMaxT set to 9.02D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00195 0.00380 0.00489 0.00736 Eigenvalues --- 0.01127 0.01277 0.02033 0.02839 0.03459 Eigenvalues --- 0.04701 0.04923 0.05006 0.05519 0.05560 Eigenvalues --- 0.05617 0.05791 0.05862 0.06657 0.06909 Eigenvalues --- 0.07037 0.07149 0.07224 0.07634 0.08294 Eigenvalues --- 0.08702 0.09791 0.10157 0.12664 0.14414 Eigenvalues --- 0.14550 0.15994 0.15998 0.16001 0.16005 Eigenvalues --- 0.16020 0.16067 0.16141 0.16479 0.16961 Eigenvalues --- 0.17664 0.18846 0.19986 0.20894 0.25841 Eigenvalues --- 0.26879 0.28855 0.30374 0.30678 0.31467 Eigenvalues --- 0.34301 0.34540 0.34589 0.34683 0.34708 Eigenvalues --- 0.34751 0.34789 0.34804 0.34813 0.34871 Eigenvalues --- 0.34931 0.34957 0.35300 0.36691 0.39320 Eigenvalues --- 0.39785 0.47075 0.53776 0.54513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.76462784D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.00975 -0.83957 -0.30244 0.33544 -0.59017 RFO-DIIS coefs: 0.46885 0.07791 -0.15976 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00907669 RMS(Int)= 0.00005437 Iteration 2 RMS(Cart)= 0.00006620 RMS(Int)= 0.00002150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87431 -0.00000 0.00030 -0.00014 0.00016 2.87447 R2 2.06060 -0.00000 0.00007 -0.00006 0.00000 2.06060 R3 2.06077 -0.00000 0.00004 -0.00003 0.00001 2.06078 R4 2.06192 -0.00000 -0.00007 0.00005 -0.00003 2.06190 R5 2.77558 0.00003 0.00015 -0.00018 -0.00002 2.77556 R6 2.92079 0.00000 0.00168 -0.00039 0.00128 2.92207 R7 2.71797 0.00007 0.00041 -0.00015 0.00026 2.71823 R8 2.74361 -0.00001 -0.00012 -0.00034 -0.00044 2.74316 R9 2.75185 -0.00005 0.00004 -0.00037 -0.00033 2.75152 R10 2.90127 -0.00001 -0.00090 -0.00011 -0.00101 2.90026 R11 2.87778 0.00006 0.00000 0.00012 0.00013 2.87790 R12 2.77629 0.00021 -0.00006 0.00061 0.00055 2.77684 R13 2.91308 -0.00004 -0.00029 0.00007 -0.00024 2.91284 R14 2.06023 0.00000 0.00006 0.00003 0.00009 2.06031 R15 2.05818 0.00000 -0.00003 0.00001 -0.00002 2.05817 R16 2.05831 0.00001 -0.00010 0.00011 0.00001 2.05832 R17 2.06114 -0.00001 -0.00003 -0.00004 -0.00007 2.06107 R18 2.06568 -0.00002 0.00006 -0.00011 -0.00005 2.06563 R19 2.06146 0.00000 -0.00006 0.00003 -0.00002 2.06143 R20 2.06115 -0.00000 0.00003 -0.00001 0.00001 2.06116 R21 1.82305 0.00000 -0.00008 0.00007 -0.00001 1.82304 R22 2.06054 0.00005 -0.00009 0.00009 -0.00000 2.06054 R23 2.05844 -0.00001 0.00024 -0.00024 -0.00001 2.05843 R24 2.07486 0.00002 -0.00009 0.00024 0.00015 2.07500 R25 1.83116 0.00003 -0.00009 0.00005 -0.00004 1.83112 A1 1.93964 -0.00000 -0.00026 0.00016 -0.00010 1.93954 A2 1.92902 -0.00001 -0.00009 -0.00021 -0.00030 1.92873 A3 1.90660 0.00001 0.00024 0.00007 0.00030 1.90690 A4 1.90862 0.00000 -0.00007 0.00003 -0.00004 1.90858 A5 1.87567 -0.00000 0.00019 -0.00008 0.00011 1.87578 A6 1.90320 0.00000 0.00001 0.00003 0.00004 1.90325 A7 1.97253 0.00002 -0.00076 0.00048 -0.00026 1.97226 A8 1.97434 0.00000 0.00003 0.00013 0.00020 1.97454 A9 1.83735 -0.00001 -0.00033 0.00002 -0.00033 1.83702 A10 1.78160 -0.00000 0.00149 -0.00021 0.00123 1.78283 A11 1.96115 -0.00002 0.00008 -0.00048 -0.00039 1.96076 A12 1.94099 0.00001 -0.00052 0.00006 -0.00046 1.94053 A13 1.88374 0.00001 -0.00037 0.00081 0.00040 1.88414 A14 2.03811 -0.00000 0.00070 -0.00044 0.00026 2.03838 A15 2.05141 0.00003 -0.00037 0.00080 0.00047 2.05188 A16 1.79654 0.00000 -0.00072 -0.00040 -0.00116 1.79538 A17 1.98122 -0.00002 0.00031 0.00030 0.00063 1.98185 A18 1.96325 0.00002 0.00018 -0.00011 0.00007 1.96332 A19 1.98761 0.00005 -0.00037 0.00050 0.00016 1.98777 A20 1.83426 -0.00005 0.00016 -0.00006 0.00010 1.83436 A21 1.89561 -0.00000 0.00038 -0.00024 0.00012 1.89573 A22 1.83613 0.00002 -0.00090 0.00023 -0.00078 1.83535 A23 1.90966 -0.00000 -0.00178 0.00026 -0.00149 1.90817 A24 1.91469 0.00001 0.00142 0.00014 0.00161 1.91630 A25 1.93878 -0.00002 -0.00050 -0.00028 -0.00075 1.93803 A26 1.98101 -0.00001 0.00091 -0.00028 0.00066 1.98168 A27 1.88279 0.00001 0.00073 -0.00005 0.00067 1.88345 A28 1.84433 0.00001 0.00066 0.00011 0.00065 1.84498 A29 1.90955 0.00001 -0.00149 0.00014 -0.00132 1.90824 A30 1.92009 0.00000 0.00119 0.00001 0.00124 1.92133 A31 1.97594 0.00000 -0.00043 -0.00023 -0.00062 1.97532 A32 1.93460 -0.00001 0.00063 0.00003 0.00069 1.93530 A33 1.87928 0.00000 -0.00051 -0.00006 -0.00059 1.87869 A34 1.95322 -0.00002 0.00005 -0.00009 -0.00004 1.95318 A35 1.91040 0.00002 -0.00002 0.00003 0.00001 1.91041 A36 1.92733 0.00004 -0.00019 0.00043 0.00024 1.92757 A37 1.87982 -0.00000 -0.00001 -0.00010 -0.00011 1.87970 A38 1.88853 -0.00001 0.00014 -0.00012 0.00002 1.88855 A39 1.90333 -0.00003 0.00004 -0.00016 -0.00013 1.90320 A40 1.89692 -0.00003 -0.00004 -0.00013 -0.00018 1.89674 A41 1.91630 0.00006 0.00081 -0.00073 0.00006 1.91637 A42 1.91161 0.00001 0.00071 -0.00083 -0.00011 1.91150 A43 1.98441 0.00002 0.00049 0.00025 0.00072 1.98513 A44 1.86905 -0.00002 0.00003 0.00007 0.00011 1.86916 A45 1.90258 -0.00004 -0.00076 0.00069 -0.00010 1.90249 A46 1.87606 -0.00004 -0.00131 0.00057 -0.00074 1.87532 A47 1.86464 -0.00001 -0.00038 -0.00037 -0.00074 1.86390 D1 -1.19864 0.00001 -0.00017 0.00092 0.00074 -1.19789 D2 3.07081 0.00000 -0.00159 0.00079 -0.00079 3.07002 D3 0.94803 -0.00001 -0.00074 0.00062 -0.00012 0.94790 D4 0.92385 0.00001 -0.00049 0.00093 0.00042 0.92427 D5 -1.08989 -0.00000 -0.00191 0.00079 -0.00111 -1.09100 D6 3.07051 -0.00001 -0.00107 0.00062 -0.00044 3.07007 D7 3.01792 0.00001 -0.00038 0.00088 0.00048 3.01840 D8 1.00418 0.00000 -0.00181 0.00074 -0.00105 1.00313 D9 -1.11860 -0.00001 -0.00096 0.00057 -0.00038 -1.11899 D10 -2.81188 0.00003 0.00541 0.00026 0.00568 -2.80620 D11 1.11446 -0.00002 0.00566 -0.00134 0.00432 1.11878 D12 -0.68577 0.00004 0.00601 0.00053 0.00657 -0.67920 D13 -3.04261 -0.00001 0.00626 -0.00107 0.00521 -3.03740 D14 1.39497 0.00004 0.00631 0.00025 0.00657 1.40154 D15 -0.96187 -0.00001 0.00656 -0.00135 0.00521 -0.95666 D16 2.50884 -0.00001 -0.01404 -0.00010 -0.01414 2.49470 D17 -1.64153 -0.00000 -0.01499 -0.00023 -0.01523 -1.65676 D18 0.41961 0.00000 -0.01580 -0.00021 -0.01600 0.40361 D19 0.38397 -0.00003 -0.01410 -0.00061 -0.01471 0.36926 D20 2.51679 -0.00002 -0.01505 -0.00073 -0.01580 2.50099 D21 -1.70525 -0.00002 -0.01585 -0.00072 -0.01657 -1.72183 D22 -1.71094 -0.00001 -0.01480 0.00005 -0.01474 -1.72568 D23 0.42188 -0.00000 -0.01575 -0.00007 -0.01583 0.40605 D24 2.48302 0.00000 -0.01656 -0.00006 -0.01661 2.46642 D25 -3.04407 0.00000 -0.00628 -0.00032 -0.00659 -3.05067 D26 -0.89014 0.00001 -0.00739 -0.00001 -0.00737 -0.89751 D27 1.09478 -0.00000 -0.00581 -0.00053 -0.00636 1.08842 D28 0.70269 -0.00004 0.00509 -0.00052 0.00453 0.70722 D29 2.85937 0.00001 0.00433 -0.00001 0.00430 2.86367 D30 -1.26251 0.00001 0.00521 -0.00019 0.00501 -1.25749 D31 3.05267 -0.00000 0.00534 0.00046 0.00580 3.05846 D32 -1.07384 0.00005 0.00458 0.00097 0.00556 -1.06828 D33 1.08747 0.00004 0.00546 0.00079 0.00628 1.09375 D34 -3.02387 0.00001 0.00395 0.00143 0.00538 -3.01849 D35 -0.97618 0.00003 0.00490 0.00060 0.00549 -0.97069 D36 1.12275 0.00000 0.00407 0.00090 0.00495 1.12770 D37 0.97832 -0.00003 0.00416 -0.00026 0.00393 0.98225 D38 3.02601 -0.00001 0.00511 -0.00108 0.00404 3.03004 D39 -1.15824 -0.00004 0.00428 -0.00079 0.00349 -1.15475 D40 -0.41835 0.00001 -0.01384 0.00036 -0.01347 -0.43182 D41 1.66573 -0.00001 -0.01585 0.00030 -0.01555 1.65018 D42 -2.55518 0.00001 -0.01517 0.00048 -0.01468 -2.56986 D43 -2.57078 0.00001 -0.01353 -0.00001 -0.01354 -2.58433 D44 -0.48670 -0.00001 -0.01553 -0.00008 -0.01563 -0.50233 D45 1.57557 0.00000 -0.01485 0.00010 -0.01475 1.56082 D46 1.63991 0.00001 -0.01389 0.00004 -0.01384 1.62606 D47 -2.55920 -0.00001 -0.01589 -0.00002 -0.01593 -2.57513 D48 -0.49693 0.00001 -0.01521 0.00016 -0.01505 -0.51198 D49 1.18977 -0.00001 0.00320 -0.00039 0.00283 1.19260 D50 -3.01079 -0.00001 0.00321 -0.00055 0.00267 -3.00813 D51 -0.91521 -0.00001 0.00312 -0.00047 0.00267 -0.91254 D52 -3.04506 0.00001 0.00223 -0.00034 0.00187 -3.04318 D53 -0.96244 0.00001 0.00223 -0.00050 0.00172 -0.96072 D54 1.13314 0.00002 0.00215 -0.00042 0.00171 1.13486 D55 -1.00792 -0.00002 0.00245 -0.00027 0.00218 -1.00574 D56 1.07470 -0.00002 0.00246 -0.00044 0.00202 1.07672 D57 -3.11291 -0.00001 0.00237 -0.00036 0.00202 -3.11089 D58 -1.31177 0.00001 -0.00300 0.00115 -0.00187 -1.31365 D59 3.02961 0.00002 -0.00232 0.00170 -0.00060 3.02901 D60 0.89634 -0.00001 -0.00218 0.00127 -0.00091 0.89543 D61 0.01721 0.00001 0.01724 0.00016 0.01740 0.03461 D62 -2.07243 -0.00000 0.01889 0.00004 0.01894 -2.05349 D63 2.09686 0.00000 0.01939 0.00026 0.01964 2.11649 D64 -2.04736 0.00001 0.02015 -0.00014 0.02001 -2.02735 D65 2.14618 0.00000 0.02179 -0.00025 0.02156 2.16774 D66 0.03228 0.00001 0.02229 -0.00004 0.02225 0.05453 D67 2.11065 0.00002 0.01891 0.00033 0.01923 2.12988 D68 0.02101 0.00001 0.02055 0.00022 0.02077 0.04178 D69 -2.09289 0.00002 0.02106 0.00043 0.02147 -2.07142 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.044214 0.001800 NO RMS Displacement 0.009078 0.001200 NO Predicted change in Energy=-1.793759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026987 -0.008543 0.000737 2 6 0 -0.008892 -0.006157 1.521732 3 7 0 1.348923 0.043957 2.079487 4 6 0 1.284217 -0.411661 3.456232 5 6 0 0.302144 -1.588657 3.380933 6 6 0 -0.565882 -1.310413 2.137934 7 1 0 -1.620913 -1.176274 2.373108 8 1 0 -0.488700 -2.127034 1.419091 9 1 0 0.860761 -2.518134 3.268186 10 1 0 -0.269771 -1.651594 4.305685 11 6 0 2.642108 -0.777809 4.040490 12 1 0 3.280150 0.100100 4.170904 13 1 0 2.504300 -1.236197 5.020732 14 1 0 3.160245 -1.481756 3.388063 15 8 0 0.640724 0.567736 4.342775 16 1 0 1.260380 1.288308 4.508519 17 6 0 2.128509 1.242049 1.802204 18 1 0 3.150460 1.108326 2.158131 19 1 0 2.182442 1.400185 0.725821 20 1 0 1.710930 2.154279 2.248484 21 8 0 -0.800958 1.130778 1.907831 22 1 0 -0.736040 1.202792 2.871957 23 1 0 0.304129 0.950923 -0.397771 24 1 0 0.613021 -0.801468 -0.387711 25 1 0 -1.048158 -0.172813 -0.346742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521105 0.000000 3 N 2.493409 1.468763 0.000000 4 C 3.717823 2.361960 1.451620 0.000000 5 C 3.745773 2.461236 2.335581 1.534751 0.000000 6 C 2.559861 1.546295 2.346106 2.443058 1.541407 7 H 3.087450 2.166248 3.224144 3.193364 2.209959 8 H 2.590929 2.176895 2.919963 3.199326 2.182683 9 H 4.214543 3.180634 2.866290 2.156828 1.090272 10 H 4.614232 3.244367 3.232804 2.161916 1.089134 11 C 4.902595 3.737297 2.488606 1.522921 2.562796 12 H 5.323462 4.224595 2.847246 2.180918 3.513470 13 H 5.754554 4.480193 3.409488 2.148516 2.768151 14 H 4.878809 3.962828 2.705745 2.160840 2.860108 15 O 4.430714 2.951210 2.428654 1.469442 2.385332 16 H 4.864076 3.493936 2.730650 1.999443 3.235212 17 C 3.074967 2.491017 1.456044 2.486643 3.720335 18 H 3.999739 3.410071 2.093944 2.734646 4.108755 19 H 2.718793 2.722722 2.089622 3.397755 4.417954 20 H 3.570787 2.855423 2.147805 2.867889 4.156524 21 O 2.352465 1.438423 2.415084 3.020698 3.283624 22 H 3.195934 1.952796 2.513559 2.651278 3.021436 23 H 1.090422 2.167597 2.837427 4.203636 4.552810 24 H 1.090519 2.159923 2.709864 3.921524 3.862511 25 H 1.091108 2.144537 3.417539 4.467620 4.209928 6 7 8 9 10 6 C 0.000000 7 H 1.089215 0.000000 8 H 1.090671 1.759545 0.000000 9 H 2.184347 2.959807 2.322318 0.000000 10 H 2.214324 2.405486 2.933666 1.762214 0.000000 11 C 3.767570 4.594810 4.300476 2.607370 3.051699 12 H 4.573235 5.374162 5.170767 3.677429 3.960875 13 H 4.212131 4.902130 4.766912 2.723233 2.894705 14 H 3.933981 4.897236 4.196192 2.525089 3.554699 15 O 3.137621 3.469317 4.133438 3.275019 2.399125 16 H 3.963364 4.351551 4.926298 4.023322 3.320471 17 C 3.726596 4.498042 4.283372 4.230280 4.515787 18 H 4.434175 5.294489 4.925162 4.430142 4.891536 19 H 4.110315 4.880287 4.478493 4.854244 5.304915 20 H 4.147310 4.712674 4.884251 4.857368 4.758142 21 O 2.463254 2.492248 3.309035 4.233962 3.711260 22 H 2.623727 2.586853 3.641392 4.068423 3.228080 23 H 3.507187 3.988550 3.661064 5.077740 5.406011 24 H 2.833323 3.571143 2.497088 4.046468 4.850773 25 H 2.774948 2.955092 2.692609 4.712983 4.943456 11 12 13 14 15 11 C 0.000000 12 H 1.093082 0.000000 13 H 1.090864 1.763474 0.000000 14 H 1.090719 1.769035 1.776561 0.000000 15 O 2.430515 2.686036 2.680805 3.385244 0.000000 16 H 2.529242 2.367551 2.860564 3.540927 0.964711 17 C 3.058355 2.870725 4.079441 3.316404 3.020381 18 H 2.712785 2.254904 3.756167 2.867289 3.371005 19 H 3.992741 3.842367 5.049788 4.043416 4.018982 20 H 3.560269 3.221459 4.450856 4.076751 2.836990 21 O 4.477235 4.779041 5.120298 4.970668 2.885206 22 H 4.086580 4.362680 4.589739 4.759643 2.112364 23 H 5.305923 5.518459 6.243751 5.329903 4.767904 24 H 4.871008 5.357926 5.746058 4.605172 4.924732 25 H 5.764710 6.262416 6.523842 5.776915 5.039077 16 17 18 19 20 16 H 0.000000 17 C 2.842522 0.000000 18 H 3.021444 1.090390 0.000000 19 H 3.895064 1.089273 1.753213 0.000000 20 H 2.461841 1.098044 1.781693 1.763373 0.000000 21 O 3.322274 2.933481 3.959401 3.220311 2.733712 22 H 2.582894 3.058031 3.952639 3.628002 2.698464 23 H 5.009983 2.872805 3.828710 2.234358 3.229524 24 H 5.362771 3.356843 4.070286 2.924092 4.109911 25 H 5.571156 4.087911 5.054117 3.749865 4.445573 21 22 23 24 25 21 O 0.000000 22 H 0.968988 0.000000 23 H 2.563078 3.440423 0.000000 24 H 3.316990 4.057396 1.779435 0.000000 25 H 2.616019 3.514218 1.758995 1.776626 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.458391 -0.274772 -0.748585 2 6 0 1.192203 0.144888 -0.017550 3 7 0 0.004648 -0.602866 -0.450956 4 6 0 -1.169385 0.155161 -0.058218 5 6 0 -0.760474 1.602177 -0.365458 6 6 0 0.779818 1.606796 -0.307016 7 1 0 1.177284 2.254797 0.473051 8 1 0 1.203961 1.934514 -1.256893 9 1 0 -1.115285 1.874072 -1.359880 10 1 0 -1.225058 2.277048 0.352125 11 6 0 -2.444162 -0.288510 -0.763475 12 1 0 -2.759406 -1.286097 -0.446818 13 1 0 -3.251458 0.405506 -0.525571 14 1 0 -2.295774 -0.304968 -1.843927 15 8 0 -1.400204 0.122399 1.392612 16 1 0 -1.759369 -0.741236 1.628839 17 6 0 -0.000080 -2.035415 -0.190483 18 1 0 -0.868004 -2.494235 -0.664975 19 1 0 0.884942 -2.489078 -0.634828 20 1 0 0.000134 -2.290532 0.877514 21 8 0 1.479973 -0.047290 1.378630 22 1 0 0.659507 0.134212 1.861155 23 1 0 2.759019 -1.284186 -0.466227 24 1 0 2.308773 -0.230848 -1.827898 25 1 0 3.272178 0.398273 -0.474214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9475612 1.2122334 1.0624870 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 630.1321575698 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.84D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000265 -0.000403 -0.000029 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.134600663 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022802 -0.000007120 0.000036819 2 6 -0.000087761 -0.000051300 -0.000056664 3 7 -0.000031807 0.000168524 0.000147479 4 6 0.000085110 -0.000207118 -0.000153852 5 6 -0.000000079 0.000070969 0.000018837 6 6 0.000049510 0.000014704 -0.000026495 7 1 -0.000003738 -0.000004550 0.000022061 8 1 -0.000007799 -0.000008560 0.000008736 9 1 0.000004533 0.000004118 -0.000003674 10 1 -0.000023076 -0.000009402 -0.000001147 11 6 -0.000022535 0.000049645 -0.000006590 12 1 -0.000002513 0.000001355 -0.000032990 13 1 0.000004179 -0.000002134 0.000004053 14 1 0.000009502 -0.000006272 0.000012499 15 8 -0.000085424 0.000036063 0.000092808 16 1 0.000015150 -0.000008839 -0.000013882 17 6 0.000011677 -0.000080044 -0.000095494 18 1 0.000053452 0.000040636 0.000022575 19 1 0.000013852 0.000005729 0.000009200 20 1 -0.000015827 -0.000025492 0.000013439 21 8 0.000005348 0.000010584 -0.000008703 22 1 0.000005478 0.000005060 0.000018179 23 1 0.000006536 -0.000008197 -0.000012444 24 1 -0.000001609 -0.000000711 -0.000003938 25 1 -0.000004961 0.000012350 0.000009187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207118 RMS 0.000051118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097369 RMS 0.000019925 Search for a local minimum. Step number 14 out of a maximum of 150 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 7 8 9 10 11 12 13 14 DE= -2.27D-06 DEPred=-1.79D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 1.5177D+00 2.7656D-01 Trust test= 1.26D+00 RLast= 9.22D-02 DXMaxT set to 9.02D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00181 0.00426 0.00478 0.00719 Eigenvalues --- 0.01127 0.01277 0.01928 0.02828 0.03330 Eigenvalues --- 0.04660 0.04906 0.05007 0.05519 0.05562 Eigenvalues --- 0.05622 0.05790 0.05861 0.06660 0.06910 Eigenvalues --- 0.07053 0.07161 0.07221 0.07604 0.08276 Eigenvalues --- 0.08713 0.09794 0.10157 0.12671 0.14328 Eigenvalues --- 0.14535 0.15996 0.16000 0.16001 0.16016 Eigenvalues --- 0.16032 0.16085 0.16148 0.16383 0.16962 Eigenvalues --- 0.17814 0.18853 0.19974 0.21044 0.25837 Eigenvalues --- 0.26849 0.28931 0.29997 0.30530 0.31370 Eigenvalues --- 0.34295 0.34553 0.34599 0.34683 0.34709 Eigenvalues --- 0.34751 0.34788 0.34805 0.34813 0.34875 Eigenvalues --- 0.34934 0.34958 0.35317 0.36680 0.39241 Eigenvalues --- 0.39612 0.46947 0.53754 0.54504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.13424198D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74813 -1.19962 -0.15073 0.55018 0.34957 RFO-DIIS coefs: -0.11701 -0.20194 0.02151 -0.00008 0.00000 Iteration 1 RMS(Cart)= 0.00164888 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87447 -0.00003 -0.00006 -0.00009 -0.00015 2.87433 R2 2.06060 -0.00000 -0.00001 0.00001 -0.00000 2.06060 R3 2.06078 0.00000 -0.00001 0.00002 0.00001 2.06079 R4 2.06190 -0.00000 0.00001 -0.00002 -0.00001 2.06188 R5 2.77556 0.00004 0.00021 -0.00013 0.00008 2.77564 R6 2.92207 -0.00002 -0.00002 0.00003 0.00001 2.92208 R7 2.71823 0.00001 0.00005 0.00006 0.00011 2.71834 R8 2.74316 -0.00004 0.00004 -0.00038 -0.00035 2.74281 R9 2.75152 -0.00001 -0.00027 0.00005 -0.00022 2.75131 R10 2.90026 -0.00004 -0.00012 -0.00030 -0.00042 2.89984 R11 2.87790 -0.00003 0.00023 -0.00043 -0.00020 2.87770 R12 2.77684 0.00010 0.00051 0.00021 0.00072 2.77757 R13 2.91284 -0.00002 -0.00016 0.00005 -0.00011 2.91273 R14 2.06031 -0.00000 -0.00002 0.00004 0.00002 2.06034 R15 2.05817 0.00001 0.00005 -0.00002 0.00002 2.05819 R16 2.05832 0.00001 0.00007 -0.00005 0.00002 2.05834 R17 2.06107 0.00000 -0.00003 0.00003 0.00000 2.06107 R18 2.06563 -0.00000 -0.00008 0.00003 -0.00006 2.06557 R19 2.06143 0.00000 0.00002 -0.00001 0.00001 2.06144 R20 2.06116 0.00000 -0.00002 0.00003 0.00001 2.06117 R21 1.82304 0.00000 0.00002 0.00001 0.00003 1.82307 R22 2.06054 0.00005 0.00027 -0.00015 0.00012 2.06066 R23 2.05843 -0.00001 -0.00005 0.00006 0.00001 2.05844 R24 2.07500 -0.00001 0.00002 0.00001 0.00003 2.07503 R25 1.83112 0.00002 0.00010 -0.00006 0.00004 1.83116 A1 1.93954 0.00002 -0.00001 0.00016 0.00014 1.93968 A2 1.92873 0.00000 -0.00010 0.00008 -0.00002 1.92871 A3 1.90690 -0.00002 0.00013 -0.00021 -0.00008 1.90682 A4 1.90858 -0.00001 -0.00010 -0.00001 -0.00011 1.90847 A5 1.87578 -0.00000 0.00001 -0.00001 0.00000 1.87578 A6 1.90325 0.00001 0.00008 -0.00002 0.00007 1.90331 A7 1.97226 0.00000 -0.00013 -0.00003 -0.00018 1.97209 A8 1.97454 -0.00001 0.00024 -0.00011 0.00011 1.97466 A9 1.83702 0.00001 0.00021 -0.00008 0.00014 1.83716 A10 1.78283 -0.00000 0.00019 -0.00006 0.00017 1.78300 A11 1.96076 -0.00002 -0.00047 0.00017 -0.00031 1.96045 A12 1.94053 0.00001 -0.00007 0.00013 0.00006 1.94059 A13 1.88414 -0.00001 0.00040 -0.00015 0.00028 1.88442 A14 2.03838 -0.00000 0.00010 0.00016 0.00024 2.03861 A15 2.05188 0.00004 0.00087 0.00011 0.00096 2.05284 A16 1.79538 0.00002 -0.00015 0.00029 0.00017 1.79555 A17 1.98185 -0.00004 -0.00000 0.00004 0.00003 1.98188 A18 1.96332 0.00001 -0.00017 0.00011 -0.00007 1.96325 A19 1.98777 0.00004 0.00074 -0.00023 0.00049 1.98826 A20 1.83436 -0.00004 -0.00043 0.00003 -0.00040 1.83396 A21 1.89573 -0.00000 -0.00001 -0.00023 -0.00023 1.89551 A22 1.83535 0.00001 0.00005 -0.00022 -0.00010 1.83525 A23 1.90817 -0.00001 -0.00002 -0.00013 -0.00016 1.90800 A24 1.91630 0.00001 0.00050 -0.00012 0.00035 1.91665 A25 1.93803 -0.00001 -0.00037 0.00033 -0.00006 1.93797 A26 1.98168 -0.00001 -0.00019 0.00006 -0.00015 1.98152 A27 1.88345 0.00000 0.00005 0.00007 0.00013 1.88358 A28 1.84498 0.00000 0.00015 -0.00000 0.00022 1.84520 A29 1.90824 0.00001 0.00005 -0.00014 -0.00011 1.90813 A30 1.92133 0.00001 0.00023 0.00012 0.00033 1.92166 A31 1.97532 -0.00001 -0.00025 -0.00016 -0.00043 1.97490 A32 1.93530 -0.00001 -0.00006 0.00016 0.00009 1.93538 A33 1.87869 0.00000 -0.00010 0.00002 -0.00008 1.87862 A34 1.95318 -0.00003 -0.00015 -0.00008 -0.00024 1.95294 A35 1.91041 0.00001 0.00023 -0.00015 0.00008 1.91050 A36 1.92757 0.00002 0.00033 -0.00012 0.00021 1.92778 A37 1.87970 0.00001 0.00002 0.00015 0.00016 1.87987 A38 1.88855 -0.00001 -0.00030 0.00016 -0.00014 1.88841 A39 1.90320 -0.00001 -0.00014 0.00006 -0.00008 1.90312 A40 1.89674 -0.00004 -0.00037 -0.00004 -0.00041 1.89634 A41 1.91637 0.00007 0.00064 -0.00014 0.00050 1.91687 A42 1.91150 0.00003 0.00012 0.00015 0.00028 1.91177 A43 1.98513 -0.00007 -0.00046 0.00010 -0.00036 1.98477 A44 1.86916 -0.00002 -0.00005 -0.00008 -0.00012 1.86904 A45 1.90249 -0.00002 -0.00018 -0.00014 -0.00032 1.90216 A46 1.87532 0.00001 -0.00008 0.00010 0.00003 1.87535 A47 1.86390 0.00000 -0.00008 -0.00009 -0.00017 1.86373 D1 -1.19789 0.00001 0.00193 0.00012 0.00206 -1.19583 D2 3.07002 0.00001 0.00161 0.00029 0.00189 3.07191 D3 0.94790 -0.00001 0.00141 0.00025 0.00166 0.94957 D4 0.92427 0.00001 0.00172 0.00027 0.00200 0.92627 D5 -1.09100 0.00001 0.00140 0.00044 0.00183 -1.08917 D6 3.07007 -0.00000 0.00120 0.00040 0.00160 3.07167 D7 3.01840 0.00001 0.00184 0.00017 0.00202 3.02042 D8 1.00313 0.00001 0.00152 0.00034 0.00185 1.00498 D9 -1.11899 -0.00000 0.00132 0.00030 0.00162 -1.11737 D10 -2.80620 0.00003 0.00140 0.00005 0.00144 -2.80476 D11 1.11878 -0.00001 -0.00040 -0.00011 -0.00051 1.11828 D12 -0.67920 0.00002 0.00175 -0.00014 0.00159 -0.67761 D13 -3.03740 -0.00002 -0.00005 -0.00030 -0.00036 -3.03776 D14 1.40154 0.00003 0.00155 0.00007 0.00161 1.40315 D15 -0.95666 -0.00001 -0.00024 -0.00010 -0.00034 -0.95700 D16 2.49470 -0.00001 -0.00221 0.00005 -0.00216 2.49254 D17 -1.65676 -0.00002 -0.00239 -0.00021 -0.00260 -1.65936 D18 0.40361 -0.00001 -0.00235 -0.00021 -0.00257 0.40104 D19 0.36926 -0.00001 -0.00230 0.00018 -0.00211 0.36715 D20 2.50099 -0.00001 -0.00248 -0.00008 -0.00255 2.49844 D21 -1.72183 -0.00000 -0.00245 -0.00007 -0.00252 -1.72434 D22 -1.72568 0.00001 -0.00183 -0.00004 -0.00187 -1.72755 D23 0.40605 -0.00000 -0.00201 -0.00031 -0.00231 0.40374 D24 2.46642 0.00001 -0.00197 -0.00030 -0.00227 2.46414 D25 -3.05067 0.00001 -0.00009 -0.00018 -0.00027 -3.05094 D26 -0.89751 0.00000 -0.00039 -0.00018 -0.00058 -0.89809 D27 1.08842 0.00000 -0.00048 -0.00006 -0.00053 1.08789 D28 0.70722 -0.00002 -0.00051 0.00018 -0.00031 0.70691 D29 2.86367 0.00002 0.00029 0.00013 0.00043 2.86409 D30 -1.25749 0.00001 0.00014 -0.00005 0.00009 -1.25740 D31 3.05846 -0.00000 0.00090 0.00037 0.00128 3.05974 D32 -1.06828 0.00004 0.00170 0.00031 0.00202 -1.06626 D33 1.09375 0.00002 0.00155 0.00014 0.00168 1.09543 D34 -3.01849 -0.00001 -0.00264 0.00004 -0.00260 -3.02109 D35 -0.97069 0.00001 -0.00224 -0.00005 -0.00229 -0.97298 D36 1.12770 0.00000 -0.00256 0.00026 -0.00230 1.12540 D37 0.98225 -0.00003 -0.00435 -0.00003 -0.00439 0.97786 D38 3.03004 -0.00000 -0.00396 -0.00012 -0.00408 3.02596 D39 -1.15475 -0.00001 -0.00427 0.00019 -0.00409 -1.15884 D40 -0.43182 0.00000 -0.00096 -0.00004 -0.00100 -0.43282 D41 1.65018 -0.00000 -0.00137 0.00016 -0.00121 1.64897 D42 -2.56986 0.00000 -0.00103 0.00009 -0.00094 -2.57081 D43 -2.58433 0.00001 -0.00127 -0.00016 -0.00143 -2.58576 D44 -0.50233 0.00000 -0.00168 0.00004 -0.00164 -0.50397 D45 1.56082 0.00001 -0.00134 -0.00003 -0.00138 1.55944 D46 1.62606 0.00001 -0.00139 0.00022 -0.00116 1.62490 D47 -2.57513 0.00001 -0.00180 0.00042 -0.00137 -2.57650 D48 -0.51198 0.00001 -0.00145 0.00035 -0.00111 -0.51309 D49 1.19260 -0.00003 -0.00277 -0.00011 -0.00289 1.18971 D50 -3.00813 -0.00002 -0.00270 -0.00007 -0.00277 -3.01090 D51 -0.91254 -0.00002 -0.00252 -0.00017 -0.00269 -0.91524 D52 -3.04318 0.00000 -0.00244 0.00014 -0.00229 -3.04547 D53 -0.96072 0.00001 -0.00236 0.00018 -0.00217 -0.96290 D54 1.13486 0.00001 -0.00218 0.00008 -0.00209 1.13277 D55 -1.00574 -0.00002 -0.00254 -0.00011 -0.00264 -1.00839 D56 1.07672 -0.00001 -0.00246 -0.00007 -0.00253 1.07418 D57 -3.11089 -0.00001 -0.00228 -0.00017 -0.00245 -3.11334 D58 -1.31365 0.00002 0.00031 0.00046 0.00078 -1.31286 D59 3.02901 0.00001 0.00080 0.00005 0.00084 3.02984 D60 0.89543 -0.00002 0.00018 0.00042 0.00060 0.89603 D61 0.03461 -0.00000 0.00201 -0.00014 0.00187 0.03648 D62 -2.05349 -0.00001 0.00199 0.00012 0.00211 -2.05138 D63 2.11649 -0.00000 0.00235 0.00009 0.00244 2.11893 D64 -2.02735 0.00000 0.00219 -0.00003 0.00216 -2.02519 D65 2.16774 -0.00000 0.00217 0.00023 0.00239 2.17013 D66 0.05453 0.00001 0.00253 0.00020 0.00272 0.05726 D67 2.12988 0.00001 0.00254 -0.00040 0.00215 2.13203 D68 0.04178 0.00000 0.00252 -0.00015 0.00238 0.04416 D69 -2.07142 0.00001 0.00288 -0.00018 0.00271 -2.06871 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005559 0.001800 NO RMS Displacement 0.001649 0.001200 NO Predicted change in Energy=-1.278816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026558 -0.008811 0.000948 2 6 0 -0.009157 -0.005854 1.521873 3 7 0 1.348537 0.044586 2.080004 4 6 0 1.284217 -0.412264 3.456161 5 6 0 0.302794 -1.589472 3.380183 6 6 0 -0.566513 -1.309768 2.138476 7 1 0 -1.620977 -1.174442 2.375556 8 1 0 -0.491642 -2.126378 1.419375 9 1 0 0.861910 -2.518406 3.265337 10 1 0 -0.268388 -1.654279 4.305274 11 6 0 2.642341 -0.777396 4.040229 12 1 0 3.280251 0.100857 4.168698 13 1 0 2.505173 -1.234241 5.021286 14 1 0 3.160371 -1.482302 3.388745 15 8 0 0.639765 0.566134 4.343744 16 1 0 1.258868 1.287240 4.509310 17 6 0 2.128539 1.242130 1.802136 18 1 0 3.149797 1.109866 2.160781 19 1 0 2.185072 1.398378 0.725604 20 1 0 1.709518 2.154994 2.245796 21 8 0 -0.801037 1.131482 1.907386 22 1 0 -0.736559 1.203455 2.871564 23 1 0 0.306617 0.949784 -0.397935 24 1 0 0.612111 -0.803129 -0.386872 25 1 0 -1.047908 -0.171242 -0.346848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521028 0.000000 3 N 2.493233 1.468804 0.000000 4 C 3.717446 2.362087 1.451433 0.000000 5 C 3.745156 2.461397 2.335421 1.534530 0.000000 6 C 2.559896 1.546298 2.346297 2.442746 1.541352 7 H 3.088629 2.166180 3.223568 3.191986 2.209620 8 H 2.590815 2.177135 2.921604 3.200056 2.182697 9 H 4.212324 3.179833 2.865440 2.156522 1.090284 10 H 4.614463 3.245278 3.233020 2.161984 1.089147 11 C 4.901994 3.737357 2.488387 1.522813 2.562930 12 H 5.321387 4.223420 2.845581 2.180632 3.513435 13 H 5.754575 4.480700 3.409449 2.148486 2.769455 14 H 4.879022 3.963712 2.706830 2.160898 2.859599 15 O 4.431075 2.951478 2.428763 1.469825 2.385087 16 H 4.863887 3.493531 2.730157 1.999520 3.234885 17 C 3.074667 2.491136 1.455928 2.487107 3.720424 18 H 4.000694 3.410576 2.094251 2.734096 4.108382 19 H 2.719672 2.724069 2.089723 3.397927 4.417806 20 H 3.568663 2.854325 2.147467 2.869962 4.157732 21 O 2.352572 1.438481 2.414914 3.021612 3.284991 22 H 3.195955 1.952744 2.513398 2.652515 3.023143 23 H 1.090421 2.167630 2.836400 4.202968 4.552144 24 H 1.090523 2.159844 2.710428 3.920893 3.860663 25 H 1.091101 2.144406 3.417476 4.467637 4.210290 6 7 8 9 10 6 C 0.000000 7 H 1.089227 0.000000 8 H 1.090671 1.759506 0.000000 9 H 2.184265 2.960182 2.322362 0.000000 10 H 2.214177 2.404902 2.932769 1.762316 0.000000 11 C 3.767868 4.593982 4.302381 2.607969 3.051478 12 H 4.572664 5.372503 5.171705 3.677631 3.961313 13 H 4.213258 4.901895 4.769755 2.726306 2.895124 14 H 3.934793 4.897205 4.198862 2.524215 3.553307 15 O 3.136450 3.466169 4.132993 3.275163 2.399262 16 H 3.961984 4.348137 4.925928 4.023429 3.320644 17 C 3.726743 4.497500 4.284705 4.229295 4.516653 18 H 4.434646 5.293815 4.927782 4.429314 4.891149 19 H 4.111141 4.881368 4.479958 4.852030 5.305867 20 H 4.146855 4.711070 4.884487 4.857835 4.760685 21 O 2.463353 2.491740 3.308705 4.234513 3.714034 22 H 2.623476 2.585076 3.640965 4.069694 3.231308 23 H 3.507323 3.990013 3.660956 5.075062 5.406658 24 H 2.832528 3.571492 2.496354 4.042673 4.849326 25 H 2.775756 2.957415 2.692867 4.712162 4.944623 11 12 13 14 15 11 C 0.000000 12 H 1.093052 0.000000 13 H 1.090868 1.763559 0.000000 14 H 1.090724 1.768924 1.776516 0.000000 15 O 2.430537 2.686874 2.679582 3.385494 0.000000 16 H 2.529181 2.368440 2.858891 3.541432 0.964725 17 C 3.058029 2.868721 4.078871 3.317309 3.022116 18 H 2.711383 2.250966 3.754046 2.868334 3.370642 19 H 3.991219 3.838994 5.048369 4.042505 4.021385 20 H 3.562171 3.222458 4.452339 4.079366 2.840815 21 O 4.477688 4.778351 5.120941 4.971825 2.886411 22 H 4.087361 4.362687 4.590477 4.760969 2.113707 23 H 5.304344 5.515190 6.242721 5.328968 4.768825 24 H 4.870495 5.356247 5.746104 4.605452 4.924872 25 H 5.764704 6.260764 6.524662 5.777815 5.039208 16 17 18 19 20 16 H 0.000000 17 C 2.843792 0.000000 18 H 3.020374 1.090454 0.000000 19 H 3.897003 1.089280 1.753188 0.000000 20 H 2.465680 1.098058 1.781551 1.763406 0.000000 21 O 3.322270 2.933554 3.959011 3.222529 2.732212 22 H 2.582820 3.058424 3.951928 3.630298 2.698204 23 H 5.010161 2.871442 3.828359 2.234317 3.226450 24 H 5.362885 3.357737 4.073075 2.925482 4.109225 25 H 5.570517 4.087245 5.054718 3.750470 4.442587 21 22 23 24 25 21 O 0.000000 22 H 0.969008 0.000000 23 H 2.564062 3.441248 0.000000 24 H 3.317126 4.057425 1.779368 0.000000 25 H 2.615264 3.513532 1.758990 1.776667 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.457892 -0.274691 -0.749244 2 6 0 1.192256 0.145028 -0.017447 3 7 0 0.004601 -0.603230 -0.449849 4 6 0 -1.169451 0.155174 -0.058588 5 6 0 -0.760738 1.601684 -0.367365 6 6 0 0.779417 1.606821 -0.306863 7 1 0 1.175177 2.254589 0.474281 8 1 0 1.204792 1.935614 -1.255817 9 1 0 -1.114227 1.871755 -1.362767 10 1 0 -1.226321 2.277727 0.348484 11 6 0 -2.444059 -0.290021 -0.762957 12 1 0 -2.757294 -1.288253 -0.446443 13 1 0 -3.252245 0.402643 -0.524118 14 1 0 -2.296721 -0.305904 -1.843567 15 8 0 -1.400515 0.124624 1.392639 16 1 0 -1.758919 -0.739062 1.629887 17 6 0 0.000408 -2.035708 -0.189627 18 1 0 -0.869136 -2.494751 -0.661074 19 1 0 0.883875 -2.489736 -0.636699 20 1 0 0.003903 -2.290624 0.878426 21 8 0 1.480752 -0.047040 1.378658 22 1 0 0.660514 0.134819 1.861477 23 1 0 2.757851 -1.284722 -0.468388 24 1 0 2.308068 -0.229249 -1.828470 25 1 0 3.272223 0.397370 -0.474107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9472843 1.2121956 1.0624244 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 630.1169112419 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.84D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000288 -0.000058 -0.000072 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.134601290 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004111 -0.000001321 0.000003846 2 6 0.000002848 0.000018278 0.000002340 3 7 -0.000021762 -0.000017958 0.000059650 4 6 0.000028225 -0.000013159 -0.000067395 5 6 0.000015662 -0.000001264 -0.000000105 6 6 -0.000011491 -0.000006055 -0.000014195 7 1 -0.000004074 -0.000003074 -0.000001119 8 1 -0.000004655 0.000005222 0.000001220 9 1 -0.000004643 -0.000002080 0.000000897 10 1 0.000004798 -0.000003857 -0.000002676 11 6 -0.000002927 0.000005972 0.000012443 12 1 0.000007110 -0.000000192 0.000002233 13 1 0.000000294 0.000000276 -0.000002852 14 1 0.000002292 -0.000000409 -0.000002745 15 8 -0.000010155 0.000034513 0.000015014 16 1 -0.000000499 0.000001366 0.000002184 17 6 0.000013073 0.000027654 -0.000009021 18 1 -0.000003896 -0.000003782 -0.000001273 19 1 -0.000001752 -0.000009358 0.000003444 20 1 -0.000002030 -0.000010739 0.000005392 21 8 0.000011175 -0.000019611 -0.000001203 22 1 -0.000002499 -0.000002582 0.000001297 23 1 -0.000001496 -0.000002483 -0.000004292 24 1 -0.000003704 0.000001634 -0.000001596 25 1 -0.000005783 0.000003008 -0.000001488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067395 RMS 0.000014015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046226 RMS 0.000007191 Search for a local minimum. Step number 15 out of a maximum of 150 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 7 8 9 10 11 12 13 14 15 DE= -6.27D-07 DEPred=-1.28D-07 R= 4.91D+00 Trust test= 4.91D+00 RLast= 1.71D-02 DXMaxT set to 9.02D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00205 0.00364 0.00486 0.00686 Eigenvalues --- 0.01135 0.01271 0.01638 0.02813 0.03268 Eigenvalues --- 0.04555 0.04920 0.05009 0.05517 0.05546 Eigenvalues --- 0.05618 0.05789 0.05862 0.06694 0.06910 Eigenvalues --- 0.06945 0.07157 0.07199 0.07599 0.08238 Eigenvalues --- 0.08724 0.09781 0.10106 0.12649 0.14471 Eigenvalues --- 0.14589 0.15704 0.15997 0.16002 0.16007 Eigenvalues --- 0.16028 0.16066 0.16144 0.16251 0.16922 Eigenvalues --- 0.17515 0.18277 0.19873 0.20537 0.25852 Eigenvalues --- 0.26609 0.28750 0.29703 0.30497 0.31316 Eigenvalues --- 0.34288 0.34529 0.34583 0.34686 0.34707 Eigenvalues --- 0.34749 0.34786 0.34802 0.34807 0.34844 Eigenvalues --- 0.34932 0.34947 0.35285 0.35669 0.38724 Eigenvalues --- 0.39721 0.46974 0.53683 0.54502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.98423290D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09277 -0.09958 0.09616 -0.10245 0.01596 RFO-DIIS coefs: -0.00287 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081672 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87433 0.00001 0.00000 0.00002 0.00002 2.87435 R2 2.06060 -0.00000 0.00000 -0.00001 -0.00000 2.06060 R3 2.06079 -0.00000 0.00000 -0.00001 -0.00000 2.06079 R4 2.06188 0.00000 -0.00000 0.00001 0.00001 2.06189 R5 2.77564 0.00001 -0.00000 0.00003 0.00003 2.77567 R6 2.92208 -0.00000 0.00012 -0.00002 0.00010 2.92218 R7 2.71834 -0.00002 0.00000 -0.00005 -0.00005 2.71829 R8 2.74281 -0.00005 -0.00003 -0.00014 -0.00017 2.74264 R9 2.75131 0.00001 -0.00001 0.00002 0.00001 2.75132 R10 2.89984 0.00001 -0.00013 0.00006 -0.00007 2.89977 R11 2.87770 0.00001 -0.00002 0.00005 0.00003 2.87773 R12 2.77757 0.00004 0.00000 0.00016 0.00016 2.77772 R13 2.91273 0.00001 -0.00001 0.00005 0.00004 2.91277 R14 2.06034 -0.00000 0.00001 -0.00000 0.00000 2.06034 R15 2.05819 -0.00000 0.00001 -0.00001 -0.00001 2.05818 R16 2.05834 0.00000 0.00000 0.00001 0.00001 2.05835 R17 2.06107 -0.00000 -0.00001 -0.00001 -0.00002 2.06105 R18 2.06557 0.00000 0.00000 0.00001 0.00001 2.06558 R19 2.06144 -0.00000 0.00000 -0.00001 -0.00000 2.06144 R20 2.06117 0.00000 0.00000 0.00001 0.00001 2.06118 R21 1.82307 0.00000 -0.00001 0.00000 -0.00000 1.82306 R22 2.06066 -0.00000 0.00000 -0.00001 -0.00000 2.06066 R23 2.05844 -0.00001 0.00000 -0.00002 -0.00002 2.05842 R24 2.07503 -0.00001 -0.00000 -0.00001 -0.00002 2.07501 R25 1.83116 0.00000 -0.00000 0.00000 -0.00000 1.83116 A1 1.93968 0.00001 0.00001 0.00004 0.00005 1.93973 A2 1.92871 0.00000 -0.00001 0.00001 0.00000 1.92871 A3 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A4 1.90847 -0.00000 -0.00001 -0.00001 -0.00003 1.90844 A5 1.87578 -0.00000 0.00001 -0.00003 -0.00003 1.87576 A6 1.90331 -0.00000 0.00001 -0.00001 -0.00000 1.90331 A7 1.97209 0.00001 -0.00007 0.00015 0.00008 1.97216 A8 1.97466 -0.00001 0.00001 -0.00005 -0.00003 1.97463 A9 1.83716 0.00000 -0.00000 -0.00003 -0.00003 1.83712 A10 1.78300 0.00000 0.00009 -0.00000 0.00009 1.78308 A11 1.96045 -0.00000 -0.00004 -0.00000 -0.00004 1.96041 A12 1.94059 0.00000 -0.00000 -0.00007 -0.00007 1.94052 A13 1.88442 0.00001 0.00002 0.00002 0.00003 1.88445 A14 2.03861 0.00000 -0.00002 0.00005 0.00003 2.03865 A15 2.05284 -0.00001 0.00007 -0.00001 0.00006 2.05290 A16 1.79555 -0.00000 -0.00008 -0.00007 -0.00016 1.79539 A17 1.98188 0.00001 0.00005 0.00011 0.00016 1.98204 A18 1.96325 -0.00001 0.00004 -0.00009 -0.00005 1.96320 A19 1.98826 -0.00000 -0.00000 0.00003 0.00003 1.98829 A20 1.83396 0.00001 -0.00002 0.00006 0.00004 1.83400 A21 1.89551 -0.00000 0.00001 -0.00005 -0.00004 1.89546 A22 1.83525 0.00000 -0.00007 0.00003 -0.00006 1.83519 A23 1.90800 0.00000 -0.00017 0.00009 -0.00008 1.90793 A24 1.91665 0.00000 0.00016 -0.00002 0.00014 1.91679 A25 1.93797 0.00000 -0.00004 -0.00002 -0.00005 1.93791 A26 1.98152 -0.00000 0.00006 -0.00002 0.00004 1.98156 A27 1.88358 -0.00000 0.00006 -0.00005 0.00001 1.88359 A28 1.84520 -0.00001 0.00007 -0.00007 -0.00002 1.84518 A29 1.90813 0.00000 -0.00013 0.00006 -0.00007 1.90806 A30 1.92166 0.00000 0.00014 -0.00004 0.00010 1.92176 A31 1.97490 0.00000 -0.00008 0.00004 -0.00004 1.97486 A32 1.93538 0.00001 0.00007 0.00003 0.00010 1.93548 A33 1.87862 -0.00000 -0.00006 -0.00002 -0.00008 1.87854 A34 1.95294 0.00001 -0.00001 0.00006 0.00005 1.95299 A35 1.91050 -0.00000 -0.00000 -0.00001 -0.00002 1.91048 A36 1.92778 -0.00000 0.00001 0.00001 0.00002 1.92779 A37 1.87987 -0.00000 0.00000 -0.00002 -0.00002 1.87985 A38 1.88841 -0.00000 0.00000 -0.00002 -0.00001 1.88839 A39 1.90312 0.00000 -0.00000 -0.00002 -0.00002 1.90310 A40 1.89634 0.00000 -0.00004 0.00004 0.00000 1.89634 A41 1.91687 -0.00000 0.00003 -0.00004 -0.00001 1.91687 A42 1.91177 -0.00001 0.00003 -0.00007 -0.00004 1.91173 A43 1.98477 -0.00001 -0.00005 -0.00001 -0.00006 1.98471 A44 1.86904 0.00000 0.00001 0.00001 0.00003 1.86907 A45 1.90216 0.00001 -0.00001 0.00003 0.00002 1.90218 A46 1.87535 0.00001 -0.00001 0.00008 0.00007 1.87542 A47 1.86373 -0.00000 -0.00005 -0.00001 -0.00006 1.86367 D1 -1.19583 0.00000 0.00022 0.00017 0.00039 -1.19544 D2 3.07191 -0.00000 0.00014 0.00011 0.00025 3.07216 D3 0.94957 0.00000 0.00013 0.00024 0.00037 0.94993 D4 0.92627 0.00000 0.00020 0.00019 0.00039 0.92666 D5 -1.08917 -0.00000 0.00012 0.00013 0.00025 -1.08892 D6 3.07167 0.00000 0.00011 0.00026 0.00037 3.07204 D7 3.02042 0.00000 0.00021 0.00019 0.00039 3.02081 D8 1.00498 -0.00000 0.00012 0.00012 0.00025 1.00523 D9 -1.11737 0.00000 0.00012 0.00025 0.00037 -1.11700 D10 -2.80476 -0.00000 0.00049 -0.00015 0.00035 -2.80441 D11 1.11828 0.00000 0.00040 -0.00019 0.00020 1.11848 D12 -0.67761 -0.00001 0.00054 -0.00013 0.00041 -0.67720 D13 -3.03776 -0.00000 0.00044 -0.00018 0.00026 -3.03749 D14 1.40315 -0.00001 0.00057 -0.00021 0.00036 1.40352 D15 -0.95700 -0.00000 0.00048 -0.00026 0.00021 -0.95678 D16 2.49254 0.00000 -0.00125 0.00016 -0.00109 2.49145 D17 -1.65936 0.00000 -0.00138 0.00021 -0.00118 -1.66054 D18 0.40104 0.00000 -0.00145 0.00020 -0.00125 0.39979 D19 0.36715 -0.00000 -0.00124 0.00001 -0.00122 0.36593 D20 2.49844 -0.00000 -0.00137 0.00006 -0.00131 2.49713 D21 -1.72434 -0.00001 -0.00143 0.00005 -0.00139 -1.72573 D22 -1.72755 0.00000 -0.00125 0.00005 -0.00119 -1.72875 D23 0.40374 -0.00000 -0.00138 0.00009 -0.00128 0.40245 D24 2.46414 -0.00000 -0.00145 0.00008 -0.00136 2.46278 D25 -3.05094 -0.00001 -0.00053 -0.00019 -0.00072 -3.05165 D26 -0.89809 0.00000 -0.00064 -0.00003 -0.00066 -0.89876 D27 1.08789 0.00000 -0.00054 -0.00008 -0.00062 1.08727 D28 0.70691 0.00000 0.00042 0.00012 0.00054 0.70745 D29 2.86409 0.00000 0.00040 0.00017 0.00056 2.86466 D30 -1.25740 -0.00000 0.00048 0.00012 0.00059 -1.25681 D31 3.05974 0.00000 0.00048 0.00020 0.00068 3.06042 D32 -1.06626 0.00000 0.00045 0.00025 0.00070 -1.06556 D33 1.09543 -0.00000 0.00053 0.00020 0.00073 1.09617 D34 -3.02109 0.00000 0.00020 0.00008 0.00028 -3.02080 D35 -0.97298 0.00000 0.00025 0.00003 0.00029 -0.97270 D36 1.12540 0.00000 0.00023 0.00008 0.00030 1.12570 D37 0.97786 -0.00000 0.00012 0.00001 0.00013 0.97799 D38 3.02596 -0.00000 0.00017 -0.00004 0.00013 3.02610 D39 -1.15884 0.00000 0.00014 0.00000 0.00015 -1.15869 D40 -0.43282 -0.00000 -0.00117 -0.00010 -0.00127 -0.43408 D41 1.64897 0.00000 -0.00134 -0.00006 -0.00140 1.64757 D42 -2.57081 0.00000 -0.00128 -0.00007 -0.00135 -2.57216 D43 -2.58576 -0.00001 -0.00118 -0.00020 -0.00138 -2.58713 D44 -0.50397 -0.00001 -0.00135 -0.00016 -0.00151 -0.50548 D45 1.55944 -0.00001 -0.00129 -0.00018 -0.00146 1.55797 D46 1.62490 -0.00001 -0.00117 -0.00020 -0.00137 1.62353 D47 -2.57650 -0.00000 -0.00135 -0.00016 -0.00151 -2.57800 D48 -0.51309 -0.00000 -0.00128 -0.00018 -0.00146 -0.51455 D49 1.18971 -0.00000 0.00018 0.00006 0.00024 1.18996 D50 -3.01090 -0.00000 0.00018 0.00006 0.00024 -3.01066 D51 -0.91524 -0.00000 0.00018 0.00004 0.00022 -0.91502 D52 -3.04547 -0.00000 0.00011 0.00007 0.00018 -3.04528 D53 -0.96290 -0.00000 0.00011 0.00007 0.00018 -0.96272 D54 1.13277 -0.00000 0.00011 0.00005 0.00015 1.13292 D55 -1.00839 0.00000 0.00009 0.00013 0.00023 -1.00816 D56 1.07418 0.00000 0.00009 0.00014 0.00023 1.07441 D57 -3.11334 0.00000 0.00009 0.00011 0.00020 -3.11314 D58 -1.31286 -0.00000 -0.00030 0.00003 -0.00027 -1.31313 D59 3.02984 -0.00000 -0.00021 0.00011 -0.00009 3.02975 D60 0.89603 0.00000 -0.00020 0.00007 -0.00013 0.89590 D61 0.03648 -0.00000 0.00148 0.00004 0.00152 0.03800 D62 -2.05138 0.00000 0.00165 -0.00001 0.00163 -2.04975 D63 2.11893 -0.00000 0.00173 -0.00004 0.00169 2.12062 D64 -2.02519 -0.00000 0.00175 -0.00007 0.00167 -2.02352 D65 2.17013 -0.00000 0.00191 -0.00012 0.00179 2.17191 D66 0.05726 -0.00000 0.00199 -0.00015 0.00184 0.05910 D67 2.13203 -0.00000 0.00166 0.00002 0.00168 2.13370 D68 0.04416 0.00000 0.00182 -0.00003 0.00179 0.04595 D69 -2.06871 -0.00000 0.00190 -0.00006 0.00184 -2.06686 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003706 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-2.931329D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026569 -0.009085 0.000917 2 6 0 -0.009110 -0.005736 1.521852 3 7 0 1.348587 0.044556 2.080032 4 6 0 1.284238 -0.412347 3.456073 5 6 0 0.303341 -1.589919 3.379651 6 6 0 -0.566939 -1.309348 2.138796 7 1 0 -1.621052 -1.173123 2.376951 8 1 0 -0.493596 -2.125928 1.419521 9 1 0 0.862882 -2.518419 3.263376 10 1 0 -0.267169 -1.656065 4.305056 11 6 0 2.642333 -0.776935 4.040586 12 1 0 3.279792 0.101580 4.169531 13 1 0 2.504997 -1.234078 5.021478 14 1 0 3.160975 -1.481449 3.389158 15 8 0 0.639094 0.565804 4.343562 16 1 0 1.257903 1.287087 4.509450 17 6 0 2.128806 1.241958 1.802131 18 1 0 3.150098 1.109427 2.160580 19 1 0 2.185147 1.398254 0.725606 20 1 0 1.710034 2.154827 2.245989 21 8 0 -0.800699 1.131879 1.907048 22 1 0 -0.736683 1.203675 2.871270 23 1 0 0.307166 0.949184 -0.398282 24 1 0 0.611603 -0.803890 -0.386717 25 1 0 -1.048035 -0.170988 -0.346804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521039 0.000000 3 N 2.493321 1.468820 0.000000 4 C 3.717384 2.362053 1.451342 0.000000 5 C 3.744826 2.461438 2.335178 1.534494 0.000000 6 C 2.559924 1.546350 2.346433 2.442680 1.541372 7 H 3.089159 2.166182 3.223299 3.191237 2.209619 8 H 2.590671 2.177249 2.922483 3.200718 2.182779 9 H 4.210882 3.179128 2.864447 2.156435 1.090284 10 H 4.614764 3.245983 3.233189 2.162052 1.089143 11 C 4.902200 3.737502 2.488454 1.522827 2.562940 12 H 5.321806 4.223577 2.845842 2.180684 3.513451 13 H 5.754604 4.480729 3.409442 2.148484 2.769387 14 H 4.879392 3.964088 2.706890 2.160925 2.859708 15 O 4.430821 2.951080 2.428714 1.469907 2.385161 16 H 4.863826 3.493201 2.730234 1.999593 3.234934 17 C 3.074918 2.491181 1.455934 2.487076 3.720271 18 H 4.000803 3.410594 2.094250 2.734142 4.108117 19 H 2.719828 2.723960 2.089689 3.397847 4.417502 20 H 3.569125 2.854447 2.147425 2.869842 4.157776 21 O 2.352534 1.438457 2.414876 3.021767 3.285673 22 H 3.195931 1.952682 2.513557 2.652856 3.023949 23 H 1.090420 2.167675 2.836362 4.202915 4.551904 24 H 1.090521 2.159853 2.710692 3.920814 3.859844 25 H 1.091108 2.144423 3.417570 4.467620 4.210231 6 7 8 9 10 6 C 0.000000 7 H 1.089233 0.000000 8 H 1.090660 1.759451 0.000000 9 H 2.184244 2.960659 2.322473 0.000000 10 H 2.214217 2.404958 2.932295 1.762319 0.000000 11 C 3.768248 4.593593 4.303929 2.608307 3.050904 12 H 4.572958 5.371823 5.173278 3.677903 3.960886 13 H 4.213348 4.901175 4.770853 2.727085 2.894172 14 H 3.935780 4.897694 4.201275 2.524353 3.552679 15 O 3.135554 3.464056 4.132604 3.275564 2.399895 16 H 3.961252 4.346098 4.925858 4.023757 3.321109 17 C 3.726868 4.497162 4.285561 4.228266 4.517064 18 H 4.434784 5.293460 4.928812 4.428181 4.891261 19 H 4.111227 4.881195 4.480741 4.850669 5.306146 20 H 4.146879 4.710471 4.885069 4.857157 4.761511 21 O 2.463319 2.491350 3.308369 4.234597 3.715876 22 H 2.623092 2.583723 3.640456 4.070178 3.233311 23 H 3.507391 3.990505 3.660866 5.073542 5.407270 24 H 2.832431 3.571966 2.496346 4.040536 4.848832 25 H 2.775883 2.958287 2.692415 4.711204 4.945201 11 12 13 14 15 11 C 0.000000 12 H 1.093056 0.000000 13 H 1.090866 1.763548 0.000000 14 H 1.090728 1.768920 1.776504 0.000000 15 O 2.430578 2.686834 2.679690 3.385560 0.000000 16 H 2.529163 2.368334 2.858966 3.541401 0.964724 17 C 3.057830 2.868766 4.078782 3.316771 3.022466 18 H 2.711201 2.251325 3.754052 2.867431 3.371361 19 H 3.991186 3.839302 5.048365 4.042207 4.021549 20 H 3.561600 3.221798 4.451963 4.078549 2.841077 21 O 4.477726 4.778155 5.121040 4.972021 2.886182 22 H 4.087526 4.362588 4.590700 4.761285 2.113596 23 H 5.304342 5.515420 6.242667 5.328874 4.768882 24 H 4.870893 5.357099 5.746179 4.606041 4.924668 25 H 5.764996 6.261124 6.524771 5.778450 5.038730 16 17 18 19 20 16 H 0.000000 17 C 2.844307 0.000000 18 H 3.021449 1.090452 0.000000 19 H 3.897385 1.089270 1.753198 0.000000 20 H 2.465897 1.098049 1.781555 1.763434 0.000000 21 O 3.321811 2.933450 3.958987 3.222117 2.732231 22 H 2.582434 3.058685 3.952345 3.630265 2.698536 23 H 5.010380 2.871569 3.828278 2.234189 3.227040 24 H 5.363052 3.358340 4.073507 2.926216 4.109951 25 H 5.570147 4.087378 5.054776 3.750473 4.442853 21 22 23 24 25 21 O 0.000000 22 H 0.969008 0.000000 23 H 2.564233 3.441563 0.000000 24 H 3.317100 4.057421 1.779349 0.000000 25 H 2.615050 3.513209 1.758978 1.776670 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.457818 -0.274609 -0.749461 2 6 0 1.192234 0.144896 -0.017429 3 7 0 0.004485 -0.603259 -0.449807 4 6 0 -1.169436 0.155232 -0.058663 5 6 0 -0.760674 1.601498 -0.368343 6 6 0 0.779442 1.606856 -0.306346 7 1 0 1.174300 2.254132 0.475671 8 1 0 1.205773 1.936458 -1.254577 9 1 0 -1.113165 1.870493 -1.364391 10 1 0 -1.227056 2.278233 0.346324 11 6 0 -2.444339 -0.290244 -0.762350 12 1 0 -2.757697 -1.288199 -0.445076 13 1 0 -3.252324 0.402734 -0.523751 14 1 0 -2.297347 -0.306891 -1.843000 15 8 0 -1.400049 0.125422 1.392734 16 1 0 -1.758544 -0.738079 1.630513 17 6 0 0.000154 -2.035759 -0.189677 18 1 0 -0.869310 -2.494716 -0.661351 19 1 0 0.883705 -2.489759 -0.636588 20 1 0 0.003374 -2.290680 0.878366 21 8 0 1.480912 -0.047519 1.378565 22 1 0 0.660878 0.134841 1.861540 23 1 0 2.757669 -1.284836 -0.469197 24 1 0 2.308005 -0.228550 -1.828661 25 1 0 3.272255 0.397181 -0.473951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9472964 1.2121974 1.0624238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 630.1170900959 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.84D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000034 0.000030 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.134601320 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004830 -0.000001186 0.000004569 2 6 -0.000015772 0.000016838 0.000001792 3 7 0.000001168 -0.000012735 0.000020663 4 6 0.000011033 -0.000009918 -0.000042501 5 6 0.000001146 -0.000001824 0.000007724 6 6 0.000002855 -0.000004090 -0.000001328 7 1 0.000001866 -0.000000773 0.000001689 8 1 0.000000970 -0.000001118 0.000001120 9 1 0.000001818 -0.000000032 0.000000370 10 1 0.000000314 -0.000001456 0.000001563 11 6 -0.000006795 0.000002840 0.000001537 12 1 0.000001369 0.000000691 -0.000000941 13 1 -0.000001463 0.000000084 -0.000002503 14 1 0.000000997 -0.000000491 -0.000002909 15 8 -0.000006202 0.000012434 0.000014235 16 1 0.000001350 -0.000002254 0.000000552 17 6 0.000001398 0.000016071 -0.000003590 18 1 -0.000003894 -0.000003247 -0.000001484 19 1 -0.000001010 -0.000001776 -0.000000259 20 1 0.000000135 -0.000001878 0.000001679 21 8 0.000005941 -0.000008864 -0.000003634 22 1 0.000000980 0.000000456 0.000001634 23 1 -0.000000061 0.000000273 -0.000001851 24 1 -0.000001262 0.000000359 -0.000002196 25 1 -0.000001713 0.000001594 0.000004071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042501 RMS 0.000007539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018666 RMS 0.000003147 Search for a local minimum. Step number 16 out of a maximum of 150 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 7 8 9 10 11 12 13 14 15 16 DE= -2.92D-08 DEPred=-2.93D-08 R= 9.95D-01 Trust test= 9.95D-01 RLast= 8.08D-03 DXMaxT set to 9.02D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00200 0.00334 0.00473 0.00685 Eigenvalues --- 0.01155 0.01270 0.01594 0.02796 0.03255 Eigenvalues --- 0.04525 0.04947 0.05005 0.05520 0.05535 Eigenvalues --- 0.05626 0.05789 0.05860 0.06821 0.06926 Eigenvalues --- 0.06957 0.07155 0.07326 0.07584 0.08243 Eigenvalues --- 0.08702 0.09808 0.10103 0.12674 0.14184 Eigenvalues --- 0.14600 0.15609 0.15889 0.16001 0.16009 Eigenvalues --- 0.16013 0.16108 0.16166 0.16308 0.17033 Eigenvalues --- 0.17527 0.18244 0.20377 0.20545 0.25750 Eigenvalues --- 0.26604 0.27336 0.28940 0.30487 0.31610 Eigenvalues --- 0.34281 0.34419 0.34562 0.34688 0.34703 Eigenvalues --- 0.34753 0.34785 0.34796 0.34805 0.34846 Eigenvalues --- 0.34932 0.35020 0.35285 0.35547 0.37558 Eigenvalues --- 0.38945 0.46990 0.53681 0.54505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.55640163D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14239 -0.17406 0.04630 -0.04881 0.03418 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011006 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87435 -0.00000 0.00000 -0.00001 -0.00001 2.87434 R2 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R3 2.06079 0.00000 -0.00000 0.00000 0.00000 2.06079 R4 2.06189 -0.00000 0.00000 -0.00000 -0.00000 2.06189 R5 2.77567 -0.00000 0.00001 -0.00001 -0.00001 2.77566 R6 2.92218 0.00000 -0.00002 0.00003 0.00001 2.92219 R7 2.71829 -0.00001 -0.00001 -0.00002 -0.00003 2.71826 R8 2.74264 -0.00002 -0.00002 -0.00007 -0.00008 2.74256 R9 2.75132 0.00001 -0.00000 0.00002 0.00002 2.75133 R10 2.89977 -0.00000 0.00003 -0.00003 -0.00000 2.89977 R11 2.87773 -0.00001 0.00001 -0.00004 -0.00003 2.87770 R12 2.77772 0.00002 0.00003 0.00007 0.00009 2.77781 R13 2.91277 -0.00000 0.00001 -0.00000 0.00000 2.91278 R14 2.06034 0.00000 -0.00000 0.00000 -0.00000 2.06034 R15 2.05818 0.00000 -0.00000 0.00001 0.00000 2.05819 R16 2.05835 -0.00000 0.00000 -0.00000 -0.00000 2.05835 R17 2.06105 0.00000 -0.00000 0.00000 -0.00000 2.06105 R18 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R19 2.06144 -0.00000 -0.00000 -0.00000 -0.00000 2.06143 R20 2.06118 0.00000 0.00000 0.00001 0.00001 2.06118 R21 1.82306 -0.00000 0.00000 -0.00000 -0.00000 1.82306 R22 2.06066 -0.00000 -0.00000 -0.00000 -0.00001 2.06065 R23 2.05842 -0.00000 -0.00001 0.00000 -0.00001 2.05842 R24 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 R25 1.83116 0.00000 0.00000 0.00000 0.00000 1.83116 A1 1.93973 0.00000 0.00000 0.00003 0.00003 1.93977 A2 1.92871 0.00000 0.00000 0.00003 0.00003 1.92874 A3 1.90682 -0.00001 0.00000 -0.00005 -0.00005 1.90677 A4 1.90844 -0.00000 0.00000 -0.00001 -0.00001 1.90843 A5 1.87576 0.00000 -0.00001 -0.00000 -0.00001 1.87575 A6 1.90331 0.00000 -0.00000 0.00001 0.00000 1.90331 A7 1.97216 -0.00000 0.00003 -0.00004 -0.00000 1.97216 A8 1.97463 0.00000 -0.00001 -0.00001 -0.00001 1.97461 A9 1.83712 -0.00000 -0.00000 0.00001 0.00001 1.83713 A10 1.78308 -0.00000 -0.00001 -0.00002 -0.00002 1.78306 A11 1.96041 0.00000 0.00000 -0.00001 -0.00001 1.96040 A12 1.94052 0.00000 -0.00001 0.00005 0.00004 1.94056 A13 1.88445 0.00000 0.00000 0.00000 0.00001 1.88446 A14 2.03865 -0.00000 0.00001 0.00000 0.00001 2.03866 A15 2.05290 0.00000 -0.00001 0.00003 0.00002 2.05292 A16 1.79539 0.00001 -0.00000 0.00006 0.00006 1.79545 A17 1.98204 0.00000 0.00001 0.00002 0.00003 1.98207 A18 1.96320 0.00000 -0.00002 0.00002 0.00000 1.96321 A19 1.98829 -0.00000 0.00001 -0.00002 -0.00001 1.98828 A20 1.83400 0.00000 0.00001 -0.00003 -0.00002 1.83398 A21 1.89546 -0.00000 -0.00001 -0.00005 -0.00005 1.89541 A22 1.83519 -0.00000 0.00001 -0.00003 -0.00002 1.83517 A23 1.90793 -0.00000 0.00004 -0.00003 0.00001 1.90794 A24 1.91679 0.00000 -0.00002 0.00003 0.00000 1.91679 A25 1.93791 0.00000 -0.00000 0.00001 0.00001 1.93793 A26 1.98156 0.00000 -0.00001 0.00001 -0.00000 1.98156 A27 1.88359 -0.00000 -0.00001 0.00000 -0.00001 1.88358 A28 1.84518 -0.00000 -0.00002 0.00002 0.00000 1.84518 A29 1.90806 -0.00000 0.00003 -0.00001 0.00002 1.90808 A30 1.92176 0.00000 -0.00002 0.00002 -0.00000 1.92176 A31 1.97486 0.00000 0.00002 -0.00003 -0.00001 1.97485 A32 1.93548 -0.00000 -0.00001 -0.00001 -0.00002 1.93546 A33 1.87854 0.00000 0.00000 0.00000 0.00001 1.87855 A34 1.95299 0.00000 0.00001 0.00000 0.00001 1.95301 A35 1.91048 -0.00000 0.00000 -0.00003 -0.00003 1.91045 A36 1.92779 -0.00000 0.00000 -0.00000 0.00000 1.92779 A37 1.87985 0.00000 -0.00000 0.00002 0.00001 1.87986 A38 1.88839 0.00000 -0.00000 0.00001 0.00000 1.88839 A39 1.90310 0.00000 -0.00000 0.00001 0.00000 1.90310 A40 1.89634 -0.00000 0.00001 -0.00003 -0.00002 1.89632 A41 1.91687 -0.00001 -0.00001 -0.00003 -0.00004 1.91683 A42 1.91173 -0.00000 -0.00002 0.00001 -0.00001 1.91172 A43 1.98471 0.00000 0.00001 -0.00001 0.00000 1.98471 A44 1.86907 0.00000 -0.00000 0.00000 0.00000 1.86907 A45 1.90218 0.00000 0.00001 0.00000 0.00001 1.90220 A46 1.87542 0.00000 0.00001 0.00003 0.00003 1.87545 A47 1.86367 0.00000 0.00000 0.00001 0.00001 1.86368 D1 -1.19544 -0.00000 -0.00001 0.00013 0.00013 -1.19532 D2 3.07216 0.00000 -0.00001 0.00018 0.00017 3.07233 D3 0.94993 -0.00000 0.00001 0.00011 0.00012 0.95005 D4 0.92666 0.00000 -0.00000 0.00016 0.00016 0.92682 D5 -1.08892 0.00000 -0.00000 0.00020 0.00020 -1.08872 D6 3.07204 -0.00000 0.00002 0.00013 0.00015 3.07219 D7 3.02081 0.00000 -0.00000 0.00015 0.00015 3.02096 D8 1.00523 0.00000 -0.00001 0.00020 0.00019 1.00542 D9 -1.11700 -0.00000 0.00002 0.00013 0.00014 -1.11686 D10 -2.80441 0.00000 -0.00007 0.00006 -0.00001 -2.80442 D11 1.11848 0.00000 -0.00008 0.00002 -0.00006 1.11842 D12 -0.67720 -0.00000 -0.00007 0.00003 -0.00004 -0.67724 D13 -3.03749 -0.00000 -0.00007 -0.00002 -0.00009 -3.03759 D14 1.40352 0.00000 -0.00009 0.00008 -0.00001 1.40350 D15 -0.95678 0.00000 -0.00010 0.00003 -0.00006 -0.95684 D16 2.49145 -0.00000 0.00016 -0.00004 0.00012 2.49157 D17 -1.66054 -0.00000 0.00019 -0.00006 0.00012 -1.66041 D18 0.39979 -0.00000 0.00019 -0.00005 0.00014 0.39994 D19 0.36593 0.00000 0.00013 0.00002 0.00015 0.36608 D20 2.49713 -0.00000 0.00016 -0.00001 0.00015 2.49728 D21 -1.72573 0.00000 0.00016 0.00001 0.00017 -1.72556 D22 -1.72875 0.00000 0.00014 0.00001 0.00016 -1.72859 D23 0.40245 -0.00000 0.00017 -0.00001 0.00015 0.40261 D24 2.46278 0.00000 0.00018 0.00000 0.00018 2.46296 D25 -3.05165 0.00000 0.00004 0.00010 0.00014 -3.05151 D26 -0.89876 0.00000 0.00008 0.00006 0.00013 -0.89862 D27 1.08727 -0.00000 0.00005 0.00007 0.00012 1.08739 D28 0.70745 0.00000 -0.00004 -0.00003 -0.00007 0.70737 D29 2.86466 0.00000 -0.00002 -0.00001 -0.00003 2.86462 D30 -1.25681 -0.00000 -0.00004 -0.00004 -0.00008 -1.25689 D31 3.06042 0.00000 -0.00002 -0.00000 -0.00002 3.06039 D32 -1.06556 -0.00000 -0.00001 0.00003 0.00002 -1.06554 D33 1.09617 -0.00000 -0.00003 -0.00000 -0.00003 1.09614 D34 -3.02080 0.00000 0.00004 0.00016 0.00020 -3.02061 D35 -0.97270 -0.00000 0.00002 0.00015 0.00017 -0.97252 D36 1.12570 0.00000 0.00003 0.00018 0.00021 1.12591 D37 0.97799 0.00000 0.00003 0.00012 0.00015 0.97813 D38 3.02610 -0.00000 0.00001 0.00011 0.00012 3.02622 D39 -1.15869 0.00000 0.00001 0.00014 0.00016 -1.15854 D40 -0.43408 -0.00000 0.00012 0.00005 0.00018 -0.43391 D41 1.64757 -0.00000 0.00015 0.00004 0.00019 1.64776 D42 -2.57216 -0.00000 0.00014 0.00004 0.00018 -2.57197 D43 -2.58713 -0.00000 0.00011 -0.00000 0.00011 -2.58703 D44 -0.50548 -0.00000 0.00013 -0.00001 0.00012 -0.50537 D45 1.55797 -0.00000 0.00012 -0.00001 0.00012 1.55809 D46 1.62353 0.00000 0.00010 0.00009 0.00020 1.62373 D47 -2.57800 0.00000 0.00013 0.00008 0.00020 -2.57780 D48 -0.51455 0.00000 0.00012 0.00008 0.00020 -0.51434 D49 1.18996 -0.00000 -0.00002 -0.00002 -0.00004 1.18992 D50 -3.01066 -0.00000 -0.00002 -0.00002 -0.00004 -3.01069 D51 -0.91502 -0.00000 -0.00002 -0.00003 -0.00005 -0.91507 D52 -3.04528 0.00000 -0.00001 0.00006 0.00005 -3.04523 D53 -0.96272 0.00000 -0.00001 0.00006 0.00005 -0.96266 D54 1.13292 0.00000 -0.00001 0.00005 0.00004 1.13296 D55 -1.00816 -0.00000 0.00000 -0.00003 -0.00002 -1.00818 D56 1.07441 -0.00000 0.00000 -0.00002 -0.00002 1.07439 D57 -3.11314 -0.00000 0.00000 -0.00003 -0.00003 -3.11317 D58 -1.31313 0.00000 0.00005 -0.00008 -0.00003 -1.31317 D59 3.02975 -0.00001 0.00006 -0.00015 -0.00009 3.02966 D60 0.89590 0.00000 0.00004 -0.00008 -0.00004 0.89586 D61 0.03800 -0.00000 -0.00016 -0.00005 -0.00021 0.03779 D62 -2.04975 -0.00000 -0.00019 -0.00004 -0.00023 -2.04998 D63 2.12062 -0.00000 -0.00020 -0.00002 -0.00022 2.12040 D64 -2.02352 -0.00000 -0.00021 -0.00001 -0.00022 -2.02374 D65 2.17191 0.00000 -0.00024 0.00000 -0.00024 2.17168 D66 0.05910 0.00000 -0.00025 0.00002 -0.00023 0.05887 D67 2.13370 -0.00000 -0.00018 -0.00004 -0.00022 2.13348 D68 0.04595 -0.00000 -0.00021 -0.00002 -0.00024 0.04571 D69 -2.06686 -0.00000 -0.00023 -0.00000 -0.00023 -2.06709 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-4.852604D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.521 -DE/DX = 0.0 ! ! R2 R(1,23) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4688 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5463 -DE/DX = 0.0 ! ! R7 R(2,21) 1.4385 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4513 -DE/DX = 0.0 ! ! R9 R(3,17) 1.4559 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5345 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5228 -DE/DX = 0.0 ! ! R12 R(4,15) 1.4699 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5414 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0903 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0892 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0907 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0931 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0909 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0907 -DE/DX = 0.0 ! ! R21 R(15,16) 0.9647 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0905 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0893 -DE/DX = 0.0 ! ! R24 R(17,20) 1.098 -DE/DX = 0.0 ! ! R25 R(21,22) 0.969 -DE/DX = 0.0 ! ! A1 A(2,1,23) 111.1385 -DE/DX = 0.0 ! ! A2 A(2,1,24) 110.5069 -DE/DX = 0.0 ! ! A3 A(2,1,25) 109.2528 -DE/DX = 0.0 ! ! A4 A(23,1,24) 109.3455 -DE/DX = 0.0 ! ! A5 A(23,1,25) 107.473 -DE/DX = 0.0 ! ! A6 A(24,1,25) 109.0517 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9967 -DE/DX = 0.0 ! ! A8 A(1,2,6) 113.1378 -DE/DX = 0.0 ! ! A9 A(1,2,21) 105.2595 -DE/DX = 0.0 ! ! A10 A(3,2,6) 102.1632 -DE/DX = 0.0 ! ! A11 A(3,2,21) 112.3231 -DE/DX = 0.0 ! ! A12 A(6,2,21) 111.1837 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.9713 -DE/DX = 0.0 ! ! A14 A(2,3,17) 116.806 -DE/DX = 0.0 ! ! A15 A(4,3,17) 117.6225 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.8683 -DE/DX = 0.0 ! ! A17 A(3,4,11) 113.5625 -DE/DX = 0.0 ! ! A18 A(3,4,15) 112.4832 -DE/DX = 0.0 ! ! A19 A(5,4,11) 113.9206 -DE/DX = 0.0 ! ! A20 A(5,4,15) 105.0806 -DE/DX = 0.0 ! ! A21 A(11,4,15) 108.6021 -DE/DX = 0.0 ! ! A22 A(4,5,6) 105.1487 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.3162 -DE/DX = 0.0 ! ! A24 A(4,5,10) 109.8239 -DE/DX = 0.0 ! ! A25 A(6,5,9) 111.0343 -DE/DX = 0.0 ! ! A26 A(6,5,10) 113.535 -DE/DX = 0.0 ! ! A27 A(9,5,10) 107.9218 -DE/DX = 0.0 ! ! A28 A(2,6,5) 105.7212 -DE/DX = 0.0 ! ! A29 A(2,6,7) 109.3239 -DE/DX = 0.0 ! ! A30 A(2,6,8) 110.1087 -DE/DX = 0.0 ! ! A31 A(5,6,7) 113.1512 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.8949 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.6323 -DE/DX = 0.0 ! ! A34 A(4,11,12) 111.8983 -DE/DX = 0.0 ! ! A35 A(4,11,13) 109.4626 -DE/DX = 0.0 ! ! A36 A(4,11,14) 110.4545 -DE/DX = 0.0 ! ! A37 A(12,11,13) 107.7075 -DE/DX = 0.0 ! ! A38 A(12,11,14) 108.1968 -DE/DX = 0.0 ! ! A39 A(13,11,14) 109.0394 -DE/DX = 0.0 ! ! A40 A(4,15,16) 108.6522 -DE/DX = 0.0 ! ! A41 A(3,17,18) 109.8283 -DE/DX = 0.0 ! ! A42 A(3,17,19) 109.5341 -DE/DX = 0.0 ! ! A43 A(3,17,20) 113.7157 -DE/DX = 0.0 ! ! A44 A(18,17,19) 107.0896 -DE/DX = 0.0 ! ! A45 A(18,17,20) 108.9871 -DE/DX = 0.0 ! ! A46 A(19,17,20) 107.4535 -DE/DX = 0.0 ! ! A47 A(2,21,22) 106.7803 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) -68.4938 -DE/DX = 0.0 ! ! D2 D(23,1,2,6) 176.0218 -DE/DX = 0.0 ! ! D3 D(23,1,2,21) 54.4272 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 53.0938 -DE/DX = 0.0 ! ! D5 D(24,1,2,6) -62.3905 -DE/DX = 0.0 ! ! D6 D(24,1,2,21) 176.0149 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) 173.0797 -DE/DX = 0.0 ! ! D8 D(25,1,2,6) 57.5954 -DE/DX = 0.0 ! ! D9 D(25,1,2,21) -63.9992 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -160.6809 -DE/DX = 0.0 ! ! D11 D(1,2,3,17) 64.0841 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -38.8006 -DE/DX = 0.0 ! ! D13 D(6,2,3,17) -174.0356 -DE/DX = 0.0 ! ! D14 D(21,2,3,4) 80.4155 -DE/DX = 0.0 ! ! D15 D(21,2,3,17) -54.8195 -DE/DX = 0.0 ! ! D16 D(1,2,6,5) 142.7495 -DE/DX = 0.0 ! ! D17 D(1,2,6,7) -95.1418 -DE/DX = 0.0 ! ! D18 D(1,2,6,8) 22.9064 -DE/DX = 0.0 ! ! D19 D(3,2,6,5) 20.966 -DE/DX = 0.0 ! ! D20 D(3,2,6,7) 143.0748 -DE/DX = 0.0 ! ! D21 D(3,2,6,8) -98.8771 -DE/DX = 0.0 ! ! D22 D(21,2,6,5) -99.0499 -DE/DX = 0.0 ! ! D23 D(21,2,6,7) 23.0589 -DE/DX = 0.0 ! ! D24 D(21,2,6,8) 141.107 -DE/DX = 0.0 ! ! D25 D(1,2,21,22) -174.8467 -DE/DX = 0.0 ! ! D26 D(3,2,21,22) -51.4949 -DE/DX = 0.0 ! ! D27 D(6,2,21,22) 62.296 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 40.5336 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 164.1327 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -72.0098 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 175.3491 -DE/DX = 0.0 ! ! D32 D(17,3,4,11) -61.0518 -DE/DX = 0.0 ! ! D33 D(17,3,4,15) 62.8057 -DE/DX = 0.0 ! ! D34 D(2,3,17,18) -173.0794 -DE/DX = 0.0 ! ! D35 D(2,3,17,19) -55.7313 -DE/DX = 0.0 ! ! D36 D(2,3,17,20) 64.4979 -DE/DX = 0.0 ! ! D37 D(4,3,17,18) 56.0345 -DE/DX = 0.0 ! ! D38 D(4,3,17,19) 173.3826 -DE/DX = 0.0 ! ! D39 D(4,3,17,20) -66.3882 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -24.871 -DE/DX = 0.0 ! ! D41 D(3,4,5,9) 94.3988 -DE/DX = 0.0 ! ! D42 D(3,4,5,10) -147.3738 -DE/DX = 0.0 ! ! D43 D(11,4,5,6) -148.2319 -DE/DX = 0.0 ! ! D44 D(11,4,5,9) -28.962 -DE/DX = 0.0 ! ! D45 D(11,4,5,10) 89.2654 -DE/DX = 0.0 ! ! D46 D(15,4,5,6) 93.0214 -DE/DX = 0.0 ! ! D47 D(15,4,5,9) -147.7087 -DE/DX = 0.0 ! ! D48 D(15,4,5,10) -29.4813 -DE/DX = 0.0 ! ! D49 D(3,4,11,12) 68.1796 -DE/DX = 0.0 ! ! D50 D(3,4,11,13) -172.4979 -DE/DX = 0.0 ! ! D51 D(3,4,11,14) -52.4268 -DE/DX = 0.0 ! ! D52 D(5,4,11,12) -174.482 -DE/DX = 0.0 ! ! D53 D(5,4,11,13) -55.1595 -DE/DX = 0.0 ! ! D54 D(5,4,11,14) 64.9116 -DE/DX = 0.0 ! ! D55 D(15,4,11,12) -57.7633 -DE/DX = 0.0 ! ! D56 D(15,4,11,13) 61.5591 -DE/DX = 0.0 ! ! D57 D(15,4,11,14) -178.3697 -DE/DX = 0.0 ! ! D58 D(3,4,15,16) -75.2371 -DE/DX = 0.0 ! ! D59 D(5,4,15,16) 173.5921 -DE/DX = 0.0 ! ! D60 D(11,4,15,16) 51.3313 -DE/DX = 0.0 ! ! D61 D(4,5,6,2) 2.1774 -DE/DX = 0.0 ! ! D62 D(4,5,6,7) -117.442 -DE/DX = 0.0 ! ! D63 D(4,5,6,8) 121.5026 -DE/DX = 0.0 ! ! D64 D(9,5,6,2) -115.9391 -DE/DX = 0.0 ! ! D65 D(9,5,6,7) 124.4415 -DE/DX = 0.0 ! ! D66 D(9,5,6,8) 3.3862 -DE/DX = 0.0 ! ! D67 D(10,5,6,2) 122.2521 -DE/DX = 0.0 ! ! D68 D(10,5,6,7) 2.6327 -DE/DX = 0.0 ! ! D69 D(10,5,6,8) -118.4226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026569 -0.009085 0.000917 2 6 0 -0.009110 -0.005736 1.521852 3 7 0 1.348587 0.044556 2.080032 4 6 0 1.284238 -0.412347 3.456073 5 6 0 0.303341 -1.589919 3.379651 6 6 0 -0.566939 -1.309348 2.138796 7 1 0 -1.621052 -1.173123 2.376951 8 1 0 -0.493596 -2.125928 1.419521 9 1 0 0.862882 -2.518419 3.263376 10 1 0 -0.267169 -1.656065 4.305056 11 6 0 2.642333 -0.776935 4.040586 12 1 0 3.279792 0.101580 4.169531 13 1 0 2.504997 -1.234078 5.021478 14 1 0 3.160975 -1.481449 3.389158 15 8 0 0.639094 0.565804 4.343562 16 1 0 1.257903 1.287087 4.509450 17 6 0 2.128806 1.241958 1.802131 18 1 0 3.150098 1.109427 2.160580 19 1 0 2.185147 1.398254 0.725606 20 1 0 1.710034 2.154827 2.245989 21 8 0 -0.800699 1.131879 1.907048 22 1 0 -0.736683 1.203675 2.871270 23 1 0 0.307166 0.949184 -0.398282 24 1 0 0.611603 -0.803890 -0.386717 25 1 0 -1.048035 -0.170988 -0.346804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521039 0.000000 3 N 2.493321 1.468820 0.000000 4 C 3.717384 2.362053 1.451342 0.000000 5 C 3.744826 2.461438 2.335178 1.534494 0.000000 6 C 2.559924 1.546350 2.346433 2.442680 1.541372 7 H 3.089159 2.166182 3.223299 3.191237 2.209619 8 H 2.590671 2.177249 2.922483 3.200718 2.182779 9 H 4.210882 3.179128 2.864447 2.156435 1.090284 10 H 4.614764 3.245983 3.233189 2.162052 1.089143 11 C 4.902200 3.737502 2.488454 1.522827 2.562940 12 H 5.321806 4.223577 2.845842 2.180684 3.513451 13 H 5.754604 4.480729 3.409442 2.148484 2.769387 14 H 4.879392 3.964088 2.706890 2.160925 2.859708 15 O 4.430821 2.951080 2.428714 1.469907 2.385161 16 H 4.863826 3.493201 2.730234 1.999593 3.234934 17 C 3.074918 2.491181 1.455934 2.487076 3.720271 18 H 4.000803 3.410594 2.094250 2.734142 4.108117 19 H 2.719828 2.723960 2.089689 3.397847 4.417502 20 H 3.569125 2.854447 2.147425 2.869842 4.157776 21 O 2.352534 1.438457 2.414876 3.021767 3.285673 22 H 3.195931 1.952682 2.513557 2.652856 3.023949 23 H 1.090420 2.167675 2.836362 4.202915 4.551904 24 H 1.090521 2.159853 2.710692 3.920814 3.859844 25 H 1.091108 2.144423 3.417570 4.467620 4.210231 6 7 8 9 10 6 C 0.000000 7 H 1.089233 0.000000 8 H 1.090660 1.759451 0.000000 9 H 2.184244 2.960659 2.322473 0.000000 10 H 2.214217 2.404958 2.932295 1.762319 0.000000 11 C 3.768248 4.593593 4.303929 2.608307 3.050904 12 H 4.572958 5.371823 5.173278 3.677903 3.960886 13 H 4.213348 4.901175 4.770853 2.727085 2.894172 14 H 3.935780 4.897694 4.201275 2.524353 3.552679 15 O 3.135554 3.464056 4.132604 3.275564 2.399895 16 H 3.961252 4.346098 4.925858 4.023757 3.321109 17 C 3.726868 4.497162 4.285561 4.228266 4.517064 18 H 4.434784 5.293460 4.928812 4.428181 4.891261 19 H 4.111227 4.881195 4.480741 4.850669 5.306146 20 H 4.146879 4.710471 4.885069 4.857157 4.761511 21 O 2.463319 2.491350 3.308369 4.234597 3.715876 22 H 2.623092 2.583723 3.640456 4.070178 3.233311 23 H 3.507391 3.990505 3.660866 5.073542 5.407270 24 H 2.832431 3.571966 2.496346 4.040536 4.848832 25 H 2.775883 2.958287 2.692415 4.711204 4.945201 11 12 13 14 15 11 C 0.000000 12 H 1.093056 0.000000 13 H 1.090866 1.763548 0.000000 14 H 1.090728 1.768920 1.776504 0.000000 15 O 2.430578 2.686834 2.679690 3.385560 0.000000 16 H 2.529163 2.368334 2.858966 3.541401 0.964724 17 C 3.057830 2.868766 4.078782 3.316771 3.022466 18 H 2.711201 2.251325 3.754052 2.867431 3.371361 19 H 3.991186 3.839302 5.048365 4.042207 4.021549 20 H 3.561600 3.221798 4.451963 4.078549 2.841077 21 O 4.477726 4.778155 5.121040 4.972021 2.886182 22 H 4.087526 4.362588 4.590700 4.761285 2.113596 23 H 5.304342 5.515420 6.242667 5.328874 4.768882 24 H 4.870893 5.357099 5.746179 4.606041 4.924668 25 H 5.764996 6.261124 6.524771 5.778450 5.038730 16 17 18 19 20 16 H 0.000000 17 C 2.844307 0.000000 18 H 3.021449 1.090452 0.000000 19 H 3.897385 1.089270 1.753198 0.000000 20 H 2.465897 1.098049 1.781555 1.763434 0.000000 21 O 3.321811 2.933450 3.958987 3.222117 2.732231 22 H 2.582434 3.058685 3.952345 3.630265 2.698536 23 H 5.010380 2.871569 3.828278 2.234189 3.227040 24 H 5.363052 3.358340 4.073507 2.926216 4.109951 25 H 5.570147 4.087378 5.054776 3.750473 4.442853 21 22 23 24 25 21 O 0.000000 22 H 0.969008 0.000000 23 H 2.564233 3.441563 0.000000 24 H 3.317100 4.057421 1.779349 0.000000 25 H 2.615050 3.513209 1.758978 1.776670 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.457818 -0.274609 -0.749461 2 6 0 1.192234 0.144896 -0.017429 3 7 0 0.004485 -0.603259 -0.449807 4 6 0 -1.169436 0.155232 -0.058663 5 6 0 -0.760674 1.601498 -0.368343 6 6 0 0.779442 1.606856 -0.306346 7 1 0 1.174300 2.254132 0.475671 8 1 0 1.205773 1.936458 -1.254577 9 1 0 -1.113165 1.870493 -1.364391 10 1 0 -1.227056 2.278233 0.346324 11 6 0 -2.444339 -0.290244 -0.762350 12 1 0 -2.757697 -1.288199 -0.445076 13 1 0 -3.252324 0.402734 -0.523751 14 1 0 -2.297347 -0.306891 -1.843000 15 8 0 -1.400049 0.125422 1.392734 16 1 0 -1.758544 -0.738079 1.630513 17 6 0 0.000154 -2.035759 -0.189677 18 1 0 -0.869310 -2.494716 -0.661351 19 1 0 0.883705 -2.489759 -0.636588 20 1 0 0.003374 -2.290680 0.878366 21 8 0 1.480912 -0.047519 1.378565 22 1 0 0.660878 0.134841 1.861540 23 1 0 2.757669 -1.284836 -0.469197 24 1 0 2.308005 -0.228550 -1.828661 25 1 0 3.272255 0.397181 -0.473951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9472964 1.2121974 1.0624238 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13210 -19.10517 -14.30905 -10.25999 -10.24874 Alpha occ. eigenvalues -- -10.19114 -10.17130 -10.16942 -10.16454 -10.15493 Alpha occ. eigenvalues -- -1.04197 -1.01230 -0.91910 -0.79309 -0.76930 Alpha occ. eigenvalues -- -0.72299 -0.68417 -0.65109 -0.58315 -0.56970 Alpha occ. eigenvalues -- -0.52852 -0.50968 -0.47994 -0.45542 -0.44397 Alpha occ. eigenvalues -- -0.44017 -0.43167 -0.41185 -0.39620 -0.39131 Alpha occ. eigenvalues -- -0.38170 -0.37591 -0.37083 -0.36424 -0.34667 Alpha occ. eigenvalues -- -0.33939 -0.33613 -0.29700 -0.27522 -0.23523 Alpha virt. eigenvalues -- -0.00779 0.01545 0.01793 0.02350 0.03706 Alpha virt. eigenvalues -- 0.04069 0.04318 0.05150 0.05552 0.06721 Alpha virt. eigenvalues -- 0.07058 0.07175 0.07872 0.08368 0.09060 Alpha virt. eigenvalues -- 0.09435 0.10910 0.11423 0.12185 0.12826 Alpha virt. eigenvalues -- 0.12978 0.13526 0.14451 0.14508 0.14952 Alpha virt. eigenvalues -- 0.15444 0.15697 0.16944 0.17738 0.17915 Alpha virt. eigenvalues -- 0.18510 0.19673 0.19902 0.20460 0.20584 Alpha virt. eigenvalues -- 0.21457 0.22120 0.22488 0.22771 0.23417 Alpha virt. eigenvalues -- 0.23763 0.24055 0.24936 0.26185 0.26426 Alpha virt. eigenvalues -- 0.26996 0.27693 0.27894 0.28731 0.29562 Alpha virt. eigenvalues -- 0.30046 0.30305 0.31214 0.32667 0.33145 Alpha virt. eigenvalues -- 0.34355 0.34891 0.35274 0.35836 0.36119 Alpha virt. eigenvalues -- 0.37080 0.37925 0.38734 0.40290 0.42883 Alpha virt. eigenvalues -- 0.43504 0.44092 0.45219 0.45820 0.47720 Alpha virt. eigenvalues -- 0.48610 0.49890 0.51258 0.52398 0.52825 Alpha virt. eigenvalues -- 0.53742 0.54798 0.55039 0.56153 0.56981 Alpha virt. eigenvalues -- 0.58510 0.59496 0.61021 0.61374 0.62677 Alpha virt. eigenvalues -- 0.63246 0.63492 0.64477 0.64827 0.65917 Alpha virt. eigenvalues -- 0.66765 0.67616 0.68272 0.69556 0.70762 Alpha virt. eigenvalues -- 0.71703 0.72484 0.72815 0.74111 0.74222 Alpha virt. eigenvalues -- 0.76692 0.77678 0.78579 0.81164 0.81656 Alpha virt. eigenvalues -- 0.84390 0.86662 0.89514 0.91852 0.94089 Alpha virt. eigenvalues -- 0.95303 0.98541 0.99359 1.01167 1.01385 Alpha virt. eigenvalues -- 1.03745 1.04228 1.06855 1.07451 1.08664 Alpha virt. eigenvalues -- 1.10760 1.12268 1.13264 1.14328 1.14598 Alpha virt. eigenvalues -- 1.16848 1.17205 1.18589 1.19672 1.21256 Alpha virt. eigenvalues -- 1.21609 1.23047 1.23792 1.24553 1.25735 Alpha virt. eigenvalues -- 1.27449 1.28753 1.29400 1.31823 1.32989 Alpha virt. eigenvalues -- 1.33515 1.35012 1.37092 1.37806 1.39213 Alpha virt. eigenvalues -- 1.41168 1.42359 1.43534 1.46192 1.47617 Alpha virt. eigenvalues -- 1.49600 1.50062 1.51125 1.53346 1.53712 Alpha virt. eigenvalues -- 1.56705 1.59037 1.62197 1.65799 1.66739 Alpha virt. eigenvalues -- 1.68963 1.70911 1.74767 1.76303 1.77911 Alpha virt. eigenvalues -- 1.82504 1.83821 1.85200 1.85672 1.88529 Alpha virt. eigenvalues -- 1.89462 1.91109 1.92981 1.94022 1.95051 Alpha virt. eigenvalues -- 1.96031 1.97981 1.99715 2.01261 2.02531 Alpha virt. eigenvalues -- 2.04390 2.06212 2.08303 2.09451 2.12478 Alpha virt. eigenvalues -- 2.16164 2.19874 2.22218 2.23427 2.24309 Alpha virt. eigenvalues -- 2.25804 2.27024 2.27211 2.29082 2.30975 Alpha virt. eigenvalues -- 2.32617 2.34149 2.35344 2.36677 2.38488 Alpha virt. eigenvalues -- 2.39992 2.40352 2.41185 2.42161 2.43835 Alpha virt. eigenvalues -- 2.45175 2.46624 2.48891 2.50581 2.51692 Alpha virt. eigenvalues -- 2.56067 2.59181 2.62666 2.68569 2.70927 Alpha virt. eigenvalues -- 2.72754 2.73996 2.74840 2.76704 2.77752 Alpha virt. eigenvalues -- 2.79008 2.81281 2.83091 2.88377 2.88704 Alpha virt. eigenvalues -- 2.92428 2.95331 2.98931 3.01702 3.02517 Alpha virt. eigenvalues -- 3.02736 3.12197 3.14354 3.18936 3.20438 Alpha virt. eigenvalues -- 3.23601 3.25250 3.27403 3.31148 3.32307 Alpha virt. eigenvalues -- 3.35357 3.36256 3.40670 3.42655 3.45768 Alpha virt. eigenvalues -- 3.47746 3.48554 3.49461 3.52180 3.52882 Alpha virt. eigenvalues -- 3.54470 3.57840 3.58806 3.61382 3.62268 Alpha virt. eigenvalues -- 3.63463 3.64774 3.66862 3.67570 3.71939 Alpha virt. eigenvalues -- 3.73777 3.75067 3.77091 3.79315 3.82555 Alpha virt. eigenvalues -- 3.86872 3.88846 3.90663 3.95249 4.01916 Alpha virt. eigenvalues -- 4.03048 4.06011 4.09787 4.16226 4.19283 Alpha virt. eigenvalues -- 4.20903 4.24816 4.25699 4.26269 4.26655 Alpha virt. eigenvalues -- 4.27330 4.32480 4.37640 4.42980 4.53013 Alpha virt. eigenvalues -- 4.53741 4.66051 5.02937 5.04871 5.16993 Alpha virt. eigenvalues -- 5.19031 5.33726 5.34244 5.36117 5.46046 Alpha virt. eigenvalues -- 5.56361 5.68332 5.72879 5.83432 5.86486 Alpha virt. eigenvalues -- 6.91367 6.93725 7.01620 7.09124 7.11987 Alpha virt. eigenvalues -- 7.13404 7.20093 7.26500 7.38371 7.41864 Alpha virt. eigenvalues -- 23.76972 23.93101 23.99209 24.01675 24.02665 Alpha virt. eigenvalues -- 24.14525 24.15522 35.63195 50.06789 50.09707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.277709 -0.399395 -0.003097 -0.476285 0.282981 -0.314950 2 C -0.399395 8.706554 0.112609 -2.255599 2.639604 -2.405343 3 N -0.003097 0.112609 6.789848 -0.001827 0.047813 -0.024494 4 C -0.476285 -2.255599 -0.001827 8.984551 -2.872468 2.467268 5 C 0.282981 2.639604 0.047813 -2.872468 9.275166 -2.709206 6 C -0.314950 -2.405343 -0.024494 2.467268 -2.709206 8.255771 7 H 0.001086 -0.120951 0.017931 0.014834 -0.044103 0.482394 8 H 0.003753 -0.029571 -0.004515 -0.004744 -0.060121 0.429317 9 H 0.000635 -0.023925 -0.005396 -0.026734 0.426442 -0.037315 10 H -0.001019 0.022377 0.019146 -0.093523 0.458280 -0.058188 11 C -0.194894 -0.507095 -0.014570 -0.099257 -0.937207 0.268946 12 H 0.000974 0.000729 -0.002261 -0.013158 0.014586 -0.002943 13 H -0.000724 -0.000308 0.008880 -0.101962 -0.006653 -0.000146 14 H 0.002800 0.013363 -0.001773 -0.022131 0.020005 -0.010237 15 O -0.003994 -0.058084 -0.011638 0.302103 -0.156367 -0.031669 16 H 0.007483 0.012862 -0.010853 0.130758 0.035778 0.004955 17 C -0.017559 -0.178976 0.334563 -0.032917 -0.097931 0.045570 18 H 0.003460 0.010665 -0.066200 0.038275 -0.009285 0.005464 19 H 0.023538 -0.004656 -0.055861 -0.009761 0.007387 -0.011087 20 H 0.008203 -0.047503 -0.018356 -0.033459 0.001272 0.008363 21 O -0.253133 0.378174 -0.032358 0.001403 -0.029811 0.037273 22 H 0.077497 0.089304 -0.014337 -0.075029 0.039833 -0.085049 23 H 0.429366 -0.051351 -0.002362 -0.002393 -0.004924 0.010400 24 H 0.415970 -0.042457 -0.004414 0.011198 -0.011669 0.002469 25 H 0.427265 -0.080834 0.011149 0.002735 -0.000791 0.007481 7 8 9 10 11 12 1 C 0.001086 0.003753 0.000635 -0.001019 -0.194894 0.000974 2 C -0.120951 -0.029571 -0.023925 0.022377 -0.507095 0.000729 3 N 0.017931 -0.004515 -0.005396 0.019146 -0.014570 -0.002261 4 C 0.014834 -0.004744 -0.026734 -0.093523 -0.099257 -0.013158 5 C -0.044103 -0.060121 0.426442 0.458280 -0.937207 0.014586 6 C 0.482394 0.429317 -0.037315 -0.058188 0.268946 -0.002943 7 H 0.581882 -0.048072 0.006577 -0.012099 0.002980 0.000028 8 H -0.048072 0.618416 -0.018752 0.005924 0.000834 0.000019 9 H 0.006577 -0.018752 0.614985 -0.047046 0.000352 0.000439 10 H -0.012099 0.005924 -0.047046 0.576440 0.011503 -0.000541 11 C 0.002980 0.000834 0.000352 0.011503 6.675983 0.381418 12 H 0.000028 0.000019 0.000439 -0.000541 0.381418 0.578436 13 H -0.000012 -0.000003 -0.000779 0.001235 0.468879 -0.027822 14 H -0.000015 0.000081 0.000550 0.000330 0.376613 -0.029096 15 O -0.000638 0.000152 0.007536 -0.005982 0.014911 -0.015726 16 H -0.000070 0.000095 -0.000761 0.000060 -0.133048 0.004836 17 C 0.001313 0.001268 0.000380 0.002669 0.027267 -0.002651 18 H 0.000004 0.000032 0.000106 -0.000038 -0.018872 -0.000994 19 H -0.000053 0.000088 0.000054 0.000010 -0.000712 -0.000111 20 H 0.000140 -0.000033 -0.000058 0.000100 0.005850 -0.000357 21 O -0.010395 0.008089 -0.000165 -0.001339 0.019715 -0.000476 22 H 0.001534 -0.000361 -0.000086 -0.000173 -0.008970 0.000151 23 H -0.000504 0.000488 0.000014 0.000032 -0.000373 -0.000006 24 H 0.000444 0.000525 0.000130 -0.000016 0.000792 -0.000002 25 H 0.000856 -0.000826 -0.000006 -0.000013 -0.000276 0.000001 13 14 15 16 17 18 1 C -0.000724 0.002800 -0.003994 0.007483 -0.017559 0.003460 2 C -0.000308 0.013363 -0.058084 0.012862 -0.178976 0.010665 3 N 0.008880 -0.001773 -0.011638 -0.010853 0.334563 -0.066200 4 C -0.101962 -0.022131 0.302103 0.130758 -0.032917 0.038275 5 C -0.006653 0.020005 -0.156367 0.035778 -0.097931 -0.009285 6 C -0.000146 -0.010237 -0.031669 0.004955 0.045570 0.005464 7 H -0.000012 -0.000015 -0.000638 -0.000070 0.001313 0.000004 8 H -0.000003 0.000081 0.000152 0.000095 0.001268 0.000032 9 H -0.000779 0.000550 0.007536 -0.000761 0.000380 0.000106 10 H 0.001235 0.000330 -0.005982 0.000060 0.002669 -0.000038 11 C 0.468879 0.376613 0.014911 -0.133048 0.027267 -0.018872 12 H -0.027822 -0.029096 -0.015726 0.004836 -0.002651 -0.000994 13 H 0.542620 -0.027247 0.002451 -0.001406 0.003587 0.000112 14 H -0.027247 0.533218 0.007741 0.000328 -0.008466 0.000693 15 O 0.002451 0.007741 8.178160 0.230361 0.013438 -0.008023 16 H -0.001406 0.000328 0.230361 0.483168 -0.016928 0.000434 17 C 0.003587 -0.008466 0.013438 -0.016928 4.943044 0.404544 18 H 0.000112 0.000693 -0.008023 0.000434 0.404544 0.583277 19 H -0.000002 0.000034 -0.001882 0.000164 0.418217 -0.018434 20 H 0.000045 0.000141 0.011123 -0.002581 0.430032 -0.047935 21 O 0.000131 0.000093 0.005579 -0.006164 -0.015175 -0.001072 22 H -0.000002 0.000004 0.010087 0.000112 -0.002835 0.000179 23 H 0.000001 -0.000002 -0.000200 0.000029 0.000224 -0.000169 24 H 0.000001 -0.000018 0.000032 -0.000005 -0.003441 -0.000113 25 H -0.000000 0.000001 0.000348 -0.000013 0.003636 -0.000008 19 20 21 22 23 24 1 C 0.023538 0.008203 -0.253133 0.077497 0.429366 0.415970 2 C -0.004656 -0.047503 0.378174 0.089304 -0.051351 -0.042457 3 N -0.055861 -0.018356 -0.032358 -0.014337 -0.002362 -0.004414 4 C -0.009761 -0.033459 0.001403 -0.075029 -0.002393 0.011198 5 C 0.007387 0.001272 -0.029811 0.039833 -0.004924 -0.011669 6 C -0.011087 0.008363 0.037273 -0.085049 0.010400 0.002469 7 H -0.000053 0.000140 -0.010395 0.001534 -0.000504 0.000444 8 H 0.000088 -0.000033 0.008089 -0.000361 0.000488 0.000525 9 H 0.000054 -0.000058 -0.000165 -0.000086 0.000014 0.000130 10 H 0.000010 0.000100 -0.001339 -0.000173 0.000032 -0.000016 11 C -0.000712 0.005850 0.019715 -0.008970 -0.000373 0.000792 12 H -0.000111 -0.000357 -0.000476 0.000151 -0.000006 -0.000002 13 H -0.000002 0.000045 0.000131 -0.000002 0.000001 0.000001 14 H 0.000034 0.000141 0.000093 0.000004 -0.000002 -0.000018 15 O -0.001882 0.011123 0.005579 0.010087 -0.000200 0.000032 16 H 0.000164 -0.002581 -0.006164 0.000112 0.000029 -0.000005 17 C 0.418217 0.430032 -0.015175 -0.002835 0.000224 -0.003441 18 H -0.018434 -0.047935 -0.001072 0.000179 -0.000169 -0.000113 19 H 0.569513 -0.038332 -0.004447 0.000401 0.000553 0.000367 20 H -0.038332 0.582050 -0.000688 0.001018 0.000590 0.000063 21 O -0.004447 -0.000688 8.111521 0.259124 -0.010020 0.008847 22 H 0.000401 0.001018 0.259124 0.427822 0.000222 -0.000579 23 H 0.000553 0.000590 -0.010020 0.000222 0.555821 -0.030747 24 H 0.000367 0.000063 0.008847 -0.000579 -0.030747 0.550316 25 H -0.000156 0.000098 -0.000096 -0.000206 -0.024232 -0.028364 25 1 C 0.427265 2 C -0.080834 3 N 0.011149 4 C 0.002735 5 C -0.000791 6 C 0.007481 7 H 0.000856 8 H -0.000826 9 H -0.000006 10 H -0.000013 11 C -0.000276 12 H 0.000001 13 H -0.000000 14 H 0.000001 15 O 0.000348 16 H -0.000013 17 C 0.003636 18 H -0.000008 19 H -0.000156 20 H 0.000098 21 O -0.000096 22 H -0.000206 23 H -0.024232 24 H -0.028364 25 H 0.547555 Mulliken charges: 1 1 C -0.297672 2 C 0.219809 3 N -0.067629 4 C 0.168122 5 C -0.308612 6 C -0.335046 7 H 0.124908 8 H 0.097919 9 H 0.102823 10 H 0.121872 11 C -0.340771 12 H 0.114526 13 H 0.139125 14 H 0.142989 15 O -0.489819 16 H 0.260406 17 C -0.252874 18 H 0.123898 19 H 0.125169 20 H 0.140215 21 O -0.464608 22 H 0.280337 23 H 0.129542 24 H 0.130672 25 H 0.134699 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097241 2 C 0.219809 3 N -0.067629 4 C 0.168122 5 C -0.083917 6 C -0.112219 11 C 0.055869 15 O -0.229413 17 C 0.136408 21 O -0.184271 Electronic spatial extent (au): = 1376.3933 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8313 Y= -0.6935 Z= -1.4294 Tot= 2.4245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0577 YY= -60.0739 ZZ= -65.7472 XY= 2.6567 XZ= -2.9956 YZ= -1.9704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7648 YY= 3.2190 ZZ= -2.4543 XY= 2.6567 XZ= -2.9956 YZ= -1.9704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.9390 YYY= -3.4346 ZZZ= 9.8881 XYY= -1.8669 XXY= -4.1513 XXZ= -5.8585 XZZ= -5.9980 YZZ= -1.8337 YYZ= 4.2353 XYZ= 5.4381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.1036 YYYY= -551.2116 ZZZZ= -320.9196 XXXY= 8.0789 XXXZ= -16.1041 YYYX= -0.7856 YYYZ= 5.5319 ZZZX= -7.8007 ZZZY= -10.3437 XXYY= -245.1747 XXZZ= -231.1843 YYZZ= -145.2015 XXYZ= -6.9113 YYXZ= -4.1757 ZZXY= 10.0261 N-N= 6.301170900959D+02 E-N=-2.383234543438D+03 KE= 4.791202240609D+02 B after Tr= -0.007739 0.018759 -0.000033 Rot= 0.999989 -0.001731 -0.002804 0.003238 Ang= -0.53 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,2,B5,3,A4,4,D3,0 H,6,B6,2,A5,3,D4,0 H,6,B7,2,A6,3,D5,0 H,5,B8,4,A7,3,D6,0 H,5,B9,4,A8,3,D7,0 C,4,B10,5,A9,6,D8,0 H,11,B11,4,A10,5,D9,0 H,11,B12,4,A11,5,D10,0 H,11,B13,4,A12,5,D11,0 O,4,B14,5,A13,6,D12,0 H,15,B15,4,A14,5,D13,0 C,3,B16,4,A15,5,D14,0 H,17,B17,3,A16,4,D15,0 H,17,B18,3,A17,4,D16,0 H,17,B19,3,A18,4,D17,0 O,2,B20,3,A19,4,D18,0 H,21,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.52103927 B2=1.46882037 B3=1.45134162 B4=1.53449445 B5=1.54634961 B6=1.08923337 B7=1.09065988 B8=1.09028443 B9=1.08914258 B10=1.52282696 B11=1.09305564 B12=1.09086577 B13=1.09072761 B14=1.469907 B15=0.96472412 B16=1.45593356 B17=1.09045226 B18=1.08926983 B19=1.09804873 B20=1.43845714 B21=0.96900764 B22=1.09042041 B23=1.09052133 B24=1.09110777 A1=112.99671125 A2=107.97127838 A3=102.86833949 A4=102.1631928 A5=109.3238516 A6=110.10873717 A7=109.31623435 A8=109.82385223 A9=113.92064583 A10=111.89826828 A11=109.46256709 A12=110.4544671 A13=105.08060292 A14=108.65221462 A15=117.62248738 A16=109.82827471 A17=109.53406822 A18=113.7156987 A19=112.32312147 A20=106.78031605 A21=111.13846503 A22=110.50689344 A23=109.25276801 D1=-160.6808536 D2=40.53361731 D3=-38.80058182 D4=143.07477806 D5=-98.87706136 D6=94.39884594 D7=-147.37375518 D8=-148.23189816 D9=-174.4819746 D10=-55.15953041 D11=64.91158767 D12=93.02142956 D13=173.59211249 D14=175.34911505 D15=56.03453966 D16=173.38255327 D17=-66.38821731 D18=80.41549483 D19=-51.4949026 D20=-68.49380445 D21=53.09383916 D22=173.07973673 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C7H15N1O2\BESSELMAN\03- Apr-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H15O2 N cis 1,2,5-trimethylpyrrolidine-2,5-diol\\0,1\C,-0.0265687624,-0.0090 848993,0.0009166145\C,-0.0091097623,-0.0057360485,1.521851994\N,1.3485 866737,0.0445557246,2.0800315266\C,1.2842377768,-0.4123472852,3.456073 446\C,0.3033409904,-1.5899186631,3.3796511481\C,-0.5669388865,-1.30934 77339,2.1387963753\H,-1.6210519854,-1.1731228488,2.3769511341\H,-0.493 5956068,-2.1259279541,1.4195214023\H,0.8628823379,-2.5184194642,3.2633 761577\H,-0.2671686974,-1.6560650271,4.3050564233\C,2.6423328235,-0.77 69354642,4.0405862833\H,3.2797923149,0.1015798615,4.1695314715\H,2.504 9966814,-1.2340776339,5.0214776897\H,3.1609748024,-1.4814485394,3.3891 582113\O,0.6390938105,0.565804115,4.3435618594\H,1.2579030345,1.287086 9863,4.5094497198\C,2.1288062212,1.241957568,1.8021308195\H,3.15009757 54,1.1094273239,2.1605800297\H,2.1851467719,1.3982539363,0.725605875\H ,1.7100343907,2.1548272417,2.2459890524\O,-0.8006993532,1.1318793769,1 .9070480712\H,-0.7366834777,1.2036751474,2.8712695925\H,0.3071656299,0 .9491836187,-0.3982819142\H,0.6116027605,-0.8038895071,-0.3867166111\H ,-1.0480354147,-0.1709879702,-0.3468037272\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-481.1346013\RMSD=6.903e-09\RMSF=7.539e-06\Dipole=0.870587 4,-0.3037113,0.2442862\Quadrupole=-0.6807582,0.8520203,-0.1712621,3.47 33281,0.8026021,1.5428722\PG=C01 [X(C7H15N1O2)]\\@ The archive entry for this job was punched. WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 2 hours 49 minutes 3.7 seconds. Elapsed time: 0 days 2 hours 49 minutes 54.7 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 15:24:09 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" ------------------------------------------------ C7H15O2N cis 1,2,5-trimethylpyrrolidine-2,5-diol ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0265687624,-0.0090848993,0.0009166145 C,0,-0.0091097623,-0.0057360485,1.521851994 N,0,1.3485866737,0.0445557246,2.0800315266 C,0,1.2842377768,-0.4123472852,3.456073446 C,0,0.3033409904,-1.5899186631,3.3796511481 C,0,-0.5669388865,-1.3093477339,2.1387963753 H,0,-1.6210519854,-1.1731228488,2.3769511341 H,0,-0.4935956068,-2.1259279541,1.4195214023 H,0,0.8628823379,-2.5184194642,3.2633761577 H,0,-0.2671686974,-1.6560650271,4.3050564233 C,0,2.6423328235,-0.7769354642,4.0405862833 H,0,3.2797923149,0.1015798615,4.1695314715 H,0,2.5049966814,-1.2340776339,5.0214776897 H,0,3.1609748024,-1.4814485394,3.3891582113 O,0,0.6390938105,0.565804115,4.3435618594 H,0,1.2579030345,1.2870869863,4.5094497198 C,0,2.1288062212,1.241957568,1.8021308195 H,0,3.1500975754,1.1094273239,2.1605800297 H,0,2.1851467719,1.3982539363,0.725605875 H,0,1.7100343907,2.1548272417,2.2459890524 O,0,-0.8006993532,1.1318793769,1.9070480712 H,0,-0.7366834777,1.2036751474,2.8712695925 H,0,0.3071656299,0.9491836187,-0.3982819142 H,0,0.6116027605,-0.8038895071,-0.3867166111 H,0,-1.0480354147,-0.1709879702,-0.3468037272 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.521 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0911 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4688 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.5463 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.4385 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4513 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.4559 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5345 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.5228 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.4699 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5414 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0907 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0931 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.0909 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0907 calculate D2E/DX2 analytically ! ! R21 R(15,16) 0.9647 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.0893 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.098 calculate D2E/DX2 analytically ! ! R25 R(21,22) 0.969 calculate D2E/DX2 analytically ! ! A1 A(2,1,23) 111.1385 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 110.5069 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 109.2528 calculate D2E/DX2 analytically ! ! A4 A(23,1,24) 109.3455 calculate D2E/DX2 analytically ! ! A5 A(23,1,25) 107.473 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 109.0517 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.9967 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 113.1378 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 105.2595 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 102.1632 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 112.3231 calculate D2E/DX2 analytically ! ! A12 A(6,2,21) 111.1837 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.9713 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 116.806 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 117.6225 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 102.8683 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 113.5625 calculate D2E/DX2 analytically ! ! A18 A(3,4,15) 112.4832 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 113.9206 calculate D2E/DX2 analytically ! ! A20 A(5,4,15) 105.0806 calculate D2E/DX2 analytically ! ! A21 A(11,4,15) 108.6021 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 105.1487 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 109.3162 calculate D2E/DX2 analytically ! ! A24 A(4,5,10) 109.8239 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 111.0343 calculate D2E/DX2 analytically ! ! A26 A(6,5,10) 113.535 calculate D2E/DX2 analytically ! ! A27 A(9,5,10) 107.9218 calculate D2E/DX2 analytically ! ! A28 A(2,6,5) 105.7212 calculate D2E/DX2 analytically ! ! A29 A(2,6,7) 109.3239 calculate D2E/DX2 analytically ! ! A30 A(2,6,8) 110.1087 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 113.1512 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 110.8949 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 107.6323 calculate D2E/DX2 analytically ! ! A34 A(4,11,12) 111.8983 calculate D2E/DX2 analytically ! ! A35 A(4,11,13) 109.4626 calculate D2E/DX2 analytically ! ! A36 A(4,11,14) 110.4545 calculate D2E/DX2 analytically ! ! A37 A(12,11,13) 107.7075 calculate D2E/DX2 analytically ! ! A38 A(12,11,14) 108.1968 calculate D2E/DX2 analytically ! ! A39 A(13,11,14) 109.0394 calculate D2E/DX2 analytically ! ! A40 A(4,15,16) 108.6522 calculate D2E/DX2 analytically ! ! A41 A(3,17,18) 109.8283 calculate D2E/DX2 analytically ! ! A42 A(3,17,19) 109.5341 calculate D2E/DX2 analytically ! ! A43 A(3,17,20) 113.7157 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 107.0896 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 108.9871 calculate D2E/DX2 analytically ! ! A46 A(19,17,20) 107.4535 calculate D2E/DX2 analytically ! ! A47 A(2,21,22) 106.7803 calculate D2E/DX2 analytically ! ! D1 D(23,1,2,3) -68.4938 calculate D2E/DX2 analytically ! ! D2 D(23,1,2,6) 176.0218 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,21) 54.4272 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,3) 53.0938 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,6) -62.3905 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,21) 176.0149 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) 173.0797 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,6) 57.5954 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,21) -63.9992 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -160.6809 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,17) 64.0841 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -38.8006 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,17) -174.0356 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,4) 80.4155 calculate D2E/DX2 analytically ! ! D15 D(21,2,3,17) -54.8195 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,5) 142.7495 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,7) -95.1418 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,8) 22.9064 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,5) 20.966 calculate D2E/DX2 analytically ! ! D20 D(3,2,6,7) 143.0748 calculate D2E/DX2 analytically ! ! D21 D(3,2,6,8) -98.8771 calculate D2E/DX2 analytically ! ! D22 D(21,2,6,5) -99.0499 calculate D2E/DX2 analytically ! ! D23 D(21,2,6,7) 23.0589 calculate D2E/DX2 analytically ! ! D24 D(21,2,6,8) 141.107 calculate D2E/DX2 analytically ! ! D25 D(1,2,21,22) -174.8467 calculate D2E/DX2 analytically ! ! D26 D(3,2,21,22) -51.4949 calculate D2E/DX2 analytically ! ! D27 D(6,2,21,22) 62.296 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 40.5336 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 164.1327 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -72.0098 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,5) 175.3491 calculate D2E/DX2 analytically ! ! D32 D(17,3,4,11) -61.0518 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,15) 62.8057 calculate D2E/DX2 analytically ! ! D34 D(2,3,17,18) -173.0794 calculate D2E/DX2 analytically ! ! D35 D(2,3,17,19) -55.7313 calculate D2E/DX2 analytically ! ! D36 D(2,3,17,20) 64.4979 calculate D2E/DX2 analytically ! ! D37 D(4,3,17,18) 56.0345 calculate D2E/DX2 analytically ! ! D38 D(4,3,17,19) 173.3826 calculate D2E/DX2 analytically ! ! D39 D(4,3,17,20) -66.3882 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) -24.871 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,9) 94.3988 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,10) -147.3738 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,6) -148.2319 calculate D2E/DX2 analytically ! ! D44 D(11,4,5,9) -28.962 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,10) 89.2654 calculate D2E/DX2 analytically ! ! D46 D(15,4,5,6) 93.0214 calculate D2E/DX2 analytically ! ! D47 D(15,4,5,9) -147.7087 calculate D2E/DX2 analytically ! ! D48 D(15,4,5,10) -29.4813 calculate D2E/DX2 analytically ! ! D49 D(3,4,11,12) 68.1796 calculate D2E/DX2 analytically ! ! D50 D(3,4,11,13) -172.4979 calculate D2E/DX2 analytically ! ! D51 D(3,4,11,14) -52.4268 calculate D2E/DX2 analytically ! ! D52 D(5,4,11,12) -174.482 calculate D2E/DX2 analytically ! ! D53 D(5,4,11,13) -55.1595 calculate D2E/DX2 analytically ! ! D54 D(5,4,11,14) 64.9116 calculate D2E/DX2 analytically ! ! D55 D(15,4,11,12) -57.7633 calculate D2E/DX2 analytically ! ! D56 D(15,4,11,13) 61.5591 calculate D2E/DX2 analytically ! ! D57 D(15,4,11,14) -178.3697 calculate D2E/DX2 analytically ! ! D58 D(3,4,15,16) -75.2371 calculate D2E/DX2 analytically ! ! D59 D(5,4,15,16) 173.5921 calculate D2E/DX2 analytically ! ! D60 D(11,4,15,16) 51.3313 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,2) 2.1774 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,7) -117.442 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,8) 121.5026 calculate D2E/DX2 analytically ! ! D64 D(9,5,6,2) -115.9391 calculate D2E/DX2 analytically ! ! D65 D(9,5,6,7) 124.4415 calculate D2E/DX2 analytically ! ! D66 D(9,5,6,8) 3.3862 calculate D2E/DX2 analytically ! ! D67 D(10,5,6,2) 122.2521 calculate D2E/DX2 analytically ! ! D68 D(10,5,6,7) 2.6327 calculate D2E/DX2 analytically ! ! D69 D(10,5,6,8) -118.4226 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 -0.026569 -0.009085 0.000917 2 6 0 -0.009110 -0.005736 1.521852 3 7 0 1.348587 0.044556 2.080032 4 6 0 1.284238 -0.412347 3.456073 5 6 0 0.303341 -1.589919 3.379651 6 6 0 -0.566939 -1.309348 2.138796 7 1 0 -1.621052 -1.173123 2.376951 8 1 0 -0.493596 -2.125928 1.419521 9 1 0 0.862882 -2.518419 3.263376 10 1 0 -0.267169 -1.656065 4.305056 11 6 0 2.642333 -0.776935 4.040586 12 1 0 3.279792 0.101580 4.169531 13 1 0 2.504997 -1.234078 5.021478 14 1 0 3.160975 -1.481449 3.389158 15 8 0 0.639094 0.565804 4.343562 16 1 0 1.257903 1.287087 4.509450 17 6 0 2.128806 1.241958 1.802131 18 1 0 3.150098 1.109427 2.160580 19 1 0 2.185147 1.398254 0.725606 20 1 0 1.710034 2.154827 2.245989 21 8 0 -0.800699 1.131879 1.907048 22 1 0 -0.736683 1.203675 2.871270 23 1 0 0.307166 0.949184 -0.398282 24 1 0 0.611603 -0.803890 -0.386717 25 1 0 -1.048035 -0.170988 -0.346804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521039 0.000000 3 N 2.493321 1.468820 0.000000 4 C 3.717384 2.362053 1.451342 0.000000 5 C 3.744826 2.461438 2.335178 1.534494 0.000000 6 C 2.559924 1.546350 2.346433 2.442680 1.541372 7 H 3.089159 2.166182 3.223299 3.191237 2.209619 8 H 2.590671 2.177249 2.922483 3.200718 2.182779 9 H 4.210882 3.179128 2.864447 2.156435 1.090284 10 H 4.614764 3.245983 3.233189 2.162052 1.089143 11 C 4.902200 3.737502 2.488454 1.522827 2.562940 12 H 5.321806 4.223577 2.845842 2.180684 3.513451 13 H 5.754604 4.480729 3.409442 2.148484 2.769387 14 H 4.879392 3.964088 2.706890 2.160925 2.859708 15 O 4.430821 2.951080 2.428714 1.469907 2.385161 16 H 4.863826 3.493201 2.730234 1.999593 3.234934 17 C 3.074918 2.491181 1.455934 2.487076 3.720271 18 H 4.000803 3.410594 2.094250 2.734142 4.108117 19 H 2.719828 2.723960 2.089689 3.397847 4.417502 20 H 3.569125 2.854447 2.147425 2.869842 4.157776 21 O 2.352534 1.438457 2.414876 3.021767 3.285673 22 H 3.195931 1.952682 2.513557 2.652856 3.023949 23 H 1.090420 2.167675 2.836362 4.202915 4.551904 24 H 1.090521 2.159853 2.710692 3.920814 3.859844 25 H 1.091108 2.144423 3.417570 4.467620 4.210231 6 7 8 9 10 6 C 0.000000 7 H 1.089233 0.000000 8 H 1.090660 1.759451 0.000000 9 H 2.184244 2.960659 2.322473 0.000000 10 H 2.214217 2.404958 2.932295 1.762319 0.000000 11 C 3.768248 4.593593 4.303929 2.608307 3.050904 12 H 4.572958 5.371823 5.173278 3.677903 3.960886 13 H 4.213348 4.901175 4.770853 2.727085 2.894172 14 H 3.935780 4.897694 4.201275 2.524353 3.552679 15 O 3.135554 3.464056 4.132604 3.275564 2.399895 16 H 3.961252 4.346098 4.925858 4.023757 3.321109 17 C 3.726868 4.497162 4.285561 4.228266 4.517064 18 H 4.434784 5.293460 4.928812 4.428181 4.891261 19 H 4.111227 4.881195 4.480741 4.850669 5.306146 20 H 4.146879 4.710471 4.885069 4.857157 4.761511 21 O 2.463319 2.491350 3.308369 4.234597 3.715876 22 H 2.623092 2.583723 3.640456 4.070178 3.233311 23 H 3.507391 3.990505 3.660866 5.073542 5.407270 24 H 2.832431 3.571966 2.496346 4.040536 4.848832 25 H 2.775883 2.958287 2.692415 4.711204 4.945201 11 12 13 14 15 11 C 0.000000 12 H 1.093056 0.000000 13 H 1.090866 1.763548 0.000000 14 H 1.090728 1.768920 1.776504 0.000000 15 O 2.430578 2.686834 2.679690 3.385560 0.000000 16 H 2.529163 2.368334 2.858966 3.541401 0.964724 17 C 3.057830 2.868766 4.078782 3.316771 3.022466 18 H 2.711201 2.251325 3.754052 2.867431 3.371361 19 H 3.991186 3.839302 5.048365 4.042207 4.021549 20 H 3.561600 3.221798 4.451963 4.078549 2.841077 21 O 4.477726 4.778155 5.121040 4.972021 2.886182 22 H 4.087526 4.362588 4.590700 4.761285 2.113596 23 H 5.304342 5.515420 6.242667 5.328874 4.768882 24 H 4.870893 5.357099 5.746179 4.606041 4.924668 25 H 5.764996 6.261124 6.524771 5.778450 5.038730 16 17 18 19 20 16 H 0.000000 17 C 2.844307 0.000000 18 H 3.021449 1.090452 0.000000 19 H 3.897385 1.089270 1.753198 0.000000 20 H 2.465897 1.098049 1.781555 1.763434 0.000000 21 O 3.321811 2.933450 3.958987 3.222117 2.732231 22 H 2.582434 3.058685 3.952345 3.630265 2.698536 23 H 5.010380 2.871569 3.828278 2.234189 3.227040 24 H 5.363052 3.358340 4.073507 2.926216 4.109951 25 H 5.570147 4.087378 5.054776 3.750473 4.442853 21 22 23 24 25 21 O 0.000000 22 H 0.969008 0.000000 23 H 2.564233 3.441563 0.000000 24 H 3.317100 4.057421 1.779349 0.000000 25 H 2.615050 3.513209 1.758978 1.776670 0.000000 Stoichiometry C7H15NO2 Framework group C1[X(C7H15NO2)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.457818 -0.274609 -0.749461 2 6 0 1.192234 0.144896 -0.017429 3 7 0 0.004485 -0.603259 -0.449807 4 6 0 -1.169436 0.155232 -0.058663 5 6 0 -0.760674 1.601498 -0.368343 6 6 0 0.779442 1.606856 -0.306346 7 1 0 1.174300 2.254132 0.475671 8 1 0 1.205773 1.936458 -1.254577 9 1 0 -1.113165 1.870493 -1.364391 10 1 0 -1.227056 2.278233 0.346324 11 6 0 -2.444339 -0.290244 -0.762350 12 1 0 -2.757697 -1.288199 -0.445076 13 1 0 -3.252324 0.402734 -0.523751 14 1 0 -2.297347 -0.306891 -1.843000 15 8 0 -1.400049 0.125422 1.392734 16 1 0 -1.758544 -0.738079 1.630513 17 6 0 0.000154 -2.035759 -0.189677 18 1 0 -0.869310 -2.494716 -0.661351 19 1 0 0.883705 -2.489759 -0.636588 20 1 0 0.003374 -2.290680 0.878366 21 8 0 1.480912 -0.047519 1.378565 22 1 0 0.660878 0.134841 1.861540 23 1 0 2.757669 -1.284836 -0.469197 24 1 0 2.308005 -0.228550 -1.828661 25 1 0 3.272255 0.397181 -0.473951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9472964 1.2121974 1.0624238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 380 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 540 primitive gaussians, 380 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 630.1170900959 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 360 RedAO= T EigKep= 2.84D-06 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127002/Gau-76833.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -481.134601320 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 360 NBasis= 360 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 360 NOA= 40 NOB= 40 NVA= 320 NVB= 320 **** Warning!!: The largest alpha MO coefficient is 0.10030803D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.64D-14 1.28D-09 XBig12= 6.31D+01 1.10D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.64D-14 1.28D-09 XBig12= 7.82D+00 2.92D-01. 75 vectors produced by pass 2 Test12= 1.64D-14 1.28D-09 XBig12= 8.60D-02 3.58D-02. 75 vectors produced by pass 3 Test12= 1.64D-14 1.28D-09 XBig12= 2.45D-04 2.05D-03. 75 vectors produced by pass 4 Test12= 1.64D-14 1.28D-09 XBig12= 5.05D-07 7.50D-05. 55 vectors produced by pass 5 Test12= 1.64D-14 1.28D-09 XBig12= 6.36D-10 1.99D-06. 11 vectors produced by pass 6 Test12= 1.64D-14 1.28D-09 XBig12= 6.39D-13 1.08D-07. 3 vectors produced by pass 7 Test12= 1.64D-14 1.28D-09 XBig12= 6.83D-16 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 444 with 78 vectors. Isotropic polarizability for W= 0.000000 98.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13210 -19.10517 -14.30905 -10.25999 -10.24874 Alpha occ. eigenvalues -- -10.19114 -10.17130 -10.16942 -10.16454 -10.15493 Alpha occ. eigenvalues -- -1.04197 -1.01230 -0.91910 -0.79309 -0.76930 Alpha occ. eigenvalues -- -0.72299 -0.68417 -0.65109 -0.58315 -0.56970 Alpha occ. eigenvalues -- -0.52852 -0.50968 -0.47994 -0.45542 -0.44397 Alpha occ. eigenvalues -- -0.44017 -0.43167 -0.41185 -0.39620 -0.39131 Alpha occ. eigenvalues -- -0.38170 -0.37591 -0.37083 -0.36424 -0.34667 Alpha occ. eigenvalues -- -0.33939 -0.33613 -0.29700 -0.27522 -0.23523 Alpha virt. eigenvalues -- -0.00779 0.01545 0.01793 0.02350 0.03706 Alpha virt. eigenvalues -- 0.04069 0.04318 0.05150 0.05552 0.06721 Alpha virt. eigenvalues -- 0.07058 0.07175 0.07872 0.08368 0.09060 Alpha virt. eigenvalues -- 0.09435 0.10910 0.11423 0.12185 0.12826 Alpha virt. eigenvalues -- 0.12978 0.13526 0.14451 0.14508 0.14952 Alpha virt. eigenvalues -- 0.15444 0.15697 0.16944 0.17738 0.17915 Alpha virt. eigenvalues -- 0.18510 0.19673 0.19902 0.20460 0.20584 Alpha virt. eigenvalues -- 0.21457 0.22120 0.22488 0.22771 0.23417 Alpha virt. eigenvalues -- 0.23763 0.24055 0.24936 0.26185 0.26426 Alpha virt. eigenvalues -- 0.26996 0.27693 0.27894 0.28731 0.29562 Alpha virt. eigenvalues -- 0.30046 0.30305 0.31214 0.32667 0.33145 Alpha virt. eigenvalues -- 0.34355 0.34891 0.35274 0.35836 0.36119 Alpha virt. eigenvalues -- 0.37080 0.37925 0.38734 0.40290 0.42883 Alpha virt. eigenvalues -- 0.43504 0.44092 0.45219 0.45820 0.47720 Alpha virt. eigenvalues -- 0.48610 0.49890 0.51258 0.52398 0.52825 Alpha virt. eigenvalues -- 0.53742 0.54798 0.55039 0.56153 0.56981 Alpha virt. eigenvalues -- 0.58510 0.59496 0.61021 0.61374 0.62677 Alpha virt. eigenvalues -- 0.63246 0.63492 0.64477 0.64827 0.65917 Alpha virt. eigenvalues -- 0.66765 0.67616 0.68272 0.69556 0.70762 Alpha virt. eigenvalues -- 0.71703 0.72484 0.72815 0.74111 0.74222 Alpha virt. eigenvalues -- 0.76692 0.77678 0.78579 0.81164 0.81656 Alpha virt. eigenvalues -- 0.84390 0.86662 0.89514 0.91852 0.94089 Alpha virt. eigenvalues -- 0.95303 0.98541 0.99359 1.01167 1.01385 Alpha virt. eigenvalues -- 1.03745 1.04228 1.06855 1.07451 1.08664 Alpha virt. eigenvalues -- 1.10760 1.12268 1.13264 1.14328 1.14598 Alpha virt. eigenvalues -- 1.16848 1.17205 1.18589 1.19672 1.21256 Alpha virt. eigenvalues -- 1.21609 1.23047 1.23792 1.24553 1.25735 Alpha virt. eigenvalues -- 1.27449 1.28753 1.29400 1.31823 1.32989 Alpha virt. eigenvalues -- 1.33515 1.35012 1.37092 1.37806 1.39213 Alpha virt. eigenvalues -- 1.41168 1.42359 1.43534 1.46192 1.47617 Alpha virt. eigenvalues -- 1.49600 1.50062 1.51125 1.53346 1.53712 Alpha virt. eigenvalues -- 1.56705 1.59037 1.62197 1.65799 1.66739 Alpha virt. eigenvalues -- 1.68963 1.70911 1.74767 1.76303 1.77911 Alpha virt. eigenvalues -- 1.82504 1.83821 1.85200 1.85672 1.88529 Alpha virt. eigenvalues -- 1.89462 1.91109 1.92981 1.94022 1.95051 Alpha virt. eigenvalues -- 1.96031 1.97981 1.99715 2.01261 2.02531 Alpha virt. eigenvalues -- 2.04390 2.06212 2.08303 2.09451 2.12478 Alpha virt. eigenvalues -- 2.16164 2.19874 2.22218 2.23427 2.24309 Alpha virt. eigenvalues -- 2.25804 2.27024 2.27211 2.29082 2.30975 Alpha virt. eigenvalues -- 2.32617 2.34149 2.35344 2.36677 2.38488 Alpha virt. eigenvalues -- 2.39992 2.40352 2.41185 2.42161 2.43835 Alpha virt. eigenvalues -- 2.45175 2.46624 2.48891 2.50581 2.51692 Alpha virt. eigenvalues -- 2.56067 2.59181 2.62666 2.68569 2.70927 Alpha virt. eigenvalues -- 2.72754 2.73996 2.74840 2.76704 2.77752 Alpha virt. eigenvalues -- 2.79008 2.81281 2.83091 2.88377 2.88704 Alpha virt. eigenvalues -- 2.92428 2.95331 2.98931 3.01702 3.02517 Alpha virt. eigenvalues -- 3.02736 3.12197 3.14354 3.18936 3.20438 Alpha virt. eigenvalues -- 3.23601 3.25250 3.27403 3.31148 3.32307 Alpha virt. eigenvalues -- 3.35357 3.36256 3.40670 3.42655 3.45768 Alpha virt. eigenvalues -- 3.47746 3.48554 3.49461 3.52180 3.52882 Alpha virt. eigenvalues -- 3.54470 3.57840 3.58806 3.61382 3.62268 Alpha virt. eigenvalues -- 3.63463 3.64774 3.66862 3.67570 3.71939 Alpha virt. eigenvalues -- 3.73777 3.75067 3.77091 3.79315 3.82555 Alpha virt. eigenvalues -- 3.86872 3.88846 3.90663 3.95249 4.01916 Alpha virt. eigenvalues -- 4.03048 4.06011 4.09787 4.16226 4.19283 Alpha virt. eigenvalues -- 4.20903 4.24816 4.25699 4.26269 4.26655 Alpha virt. eigenvalues -- 4.27330 4.32480 4.37640 4.42980 4.53013 Alpha virt. eigenvalues -- 4.53741 4.66051 5.02937 5.04871 5.16993 Alpha virt. eigenvalues -- 5.19031 5.33726 5.34244 5.36117 5.46046 Alpha virt. eigenvalues -- 5.56361 5.68332 5.72879 5.83432 5.86486 Alpha virt. eigenvalues -- 6.91367 6.93725 7.01620 7.09124 7.11987 Alpha virt. eigenvalues -- 7.13404 7.20093 7.26500 7.38371 7.41864 Alpha virt. eigenvalues -- 23.76972 23.93101 23.99209 24.01675 24.02665 Alpha virt. eigenvalues -- 24.14525 24.15522 35.63195 50.06789 50.09707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.277710 -0.399396 -0.003097 -0.476285 0.282981 -0.314950 2 C -0.399396 8.706554 0.112609 -2.255599 2.639603 -2.405342 3 N -0.003097 0.112609 6.789849 -0.001827 0.047813 -0.024494 4 C -0.476285 -2.255599 -0.001827 8.984550 -2.872467 2.467268 5 C 0.282981 2.639603 0.047813 -2.872467 9.275166 -2.709205 6 C -0.314950 -2.405342 -0.024494 2.467268 -2.709205 8.255771 7 H 0.001086 -0.120951 0.017931 0.014834 -0.044103 0.482394 8 H 0.003753 -0.029571 -0.004515 -0.004744 -0.060121 0.429317 9 H 0.000635 -0.023925 -0.005396 -0.026734 0.426442 -0.037315 10 H -0.001019 0.022377 0.019146 -0.093523 0.458280 -0.058188 11 C -0.194894 -0.507095 -0.014570 -0.099257 -0.937207 0.268946 12 H 0.000974 0.000729 -0.002261 -0.013158 0.014586 -0.002943 13 H -0.000724 -0.000308 0.008880 -0.101962 -0.006653 -0.000146 14 H 0.002800 0.013363 -0.001773 -0.022131 0.020005 -0.010237 15 O -0.003994 -0.058084 -0.011638 0.302103 -0.156367 -0.031669 16 H 0.007483 0.012862 -0.010853 0.130758 0.035778 0.004955 17 C -0.017559 -0.178976 0.334563 -0.032917 -0.097931 0.045570 18 H 0.003460 0.010665 -0.066200 0.038275 -0.009285 0.005464 19 H 0.023538 -0.004656 -0.055861 -0.009761 0.007387 -0.011087 20 H 0.008203 -0.047503 -0.018356 -0.033459 0.001272 0.008363 21 O -0.253133 0.378174 -0.032358 0.001403 -0.029811 0.037273 22 H 0.077497 0.089304 -0.014337 -0.075029 0.039833 -0.085049 23 H 0.429367 -0.051351 -0.002362 -0.002393 -0.004924 0.010400 24 H 0.415970 -0.042457 -0.004414 0.011198 -0.011669 0.002469 25 H 0.427265 -0.080834 0.011149 0.002735 -0.000791 0.007481 7 8 9 10 11 12 1 C 0.001086 0.003753 0.000635 -0.001019 -0.194894 0.000974 2 C -0.120951 -0.029571 -0.023925 0.022377 -0.507095 0.000729 3 N 0.017931 -0.004515 -0.005396 0.019146 -0.014570 -0.002261 4 C 0.014834 -0.004744 -0.026734 -0.093523 -0.099257 -0.013158 5 C -0.044103 -0.060121 0.426442 0.458280 -0.937207 0.014586 6 C 0.482394 0.429317 -0.037315 -0.058188 0.268946 -0.002943 7 H 0.581881 -0.048072 0.006577 -0.012099 0.002980 0.000028 8 H -0.048072 0.618416 -0.018752 0.005924 0.000834 0.000019 9 H 0.006577 -0.018752 0.614985 -0.047046 0.000352 0.000439 10 H -0.012099 0.005924 -0.047046 0.576440 0.011503 -0.000541 11 C 0.002980 0.000834 0.000352 0.011503 6.675983 0.381418 12 H 0.000028 0.000019 0.000439 -0.000541 0.381418 0.578436 13 H -0.000012 -0.000003 -0.000779 0.001235 0.468879 -0.027822 14 H -0.000015 0.000081 0.000550 0.000330 0.376613 -0.029096 15 O -0.000638 0.000152 0.007536 -0.005982 0.014911 -0.015726 16 H -0.000070 0.000095 -0.000761 0.000060 -0.133048 0.004836 17 C 0.001313 0.001268 0.000380 0.002669 0.027267 -0.002651 18 H 0.000004 0.000032 0.000106 -0.000038 -0.018872 -0.000994 19 H -0.000053 0.000088 0.000054 0.000010 -0.000712 -0.000111 20 H 0.000140 -0.000033 -0.000058 0.000100 0.005850 -0.000357 21 O -0.010395 0.008089 -0.000165 -0.001339 0.019715 -0.000476 22 H 0.001534 -0.000361 -0.000086 -0.000173 -0.008970 0.000151 23 H -0.000504 0.000488 0.000014 0.000032 -0.000373 -0.000006 24 H 0.000444 0.000525 0.000130 -0.000016 0.000792 -0.000002 25 H 0.000856 -0.000826 -0.000006 -0.000013 -0.000276 0.000001 13 14 15 16 17 18 1 C -0.000724 0.002800 -0.003994 0.007483 -0.017559 0.003460 2 C -0.000308 0.013363 -0.058084 0.012862 -0.178976 0.010665 3 N 0.008880 -0.001773 -0.011638 -0.010853 0.334563 -0.066200 4 C -0.101962 -0.022131 0.302103 0.130758 -0.032917 0.038275 5 C -0.006653 0.020005 -0.156367 0.035778 -0.097931 -0.009285 6 C -0.000146 -0.010237 -0.031669 0.004955 0.045570 0.005464 7 H -0.000012 -0.000015 -0.000638 -0.000070 0.001313 0.000004 8 H -0.000003 0.000081 0.000152 0.000095 0.001268 0.000032 9 H -0.000779 0.000550 0.007536 -0.000761 0.000380 0.000106 10 H 0.001235 0.000330 -0.005982 0.000060 0.002669 -0.000038 11 C 0.468879 0.376613 0.014911 -0.133048 0.027267 -0.018872 12 H -0.027822 -0.029096 -0.015726 0.004836 -0.002651 -0.000994 13 H 0.542620 -0.027247 0.002451 -0.001406 0.003587 0.000112 14 H -0.027247 0.533218 0.007741 0.000328 -0.008466 0.000693 15 O 0.002451 0.007741 8.178160 0.230361 0.013438 -0.008023 16 H -0.001406 0.000328 0.230361 0.483168 -0.016928 0.000434 17 C 0.003587 -0.008466 0.013438 -0.016928 4.943044 0.404544 18 H 0.000112 0.000693 -0.008023 0.000434 0.404544 0.583277 19 H -0.000002 0.000034 -0.001882 0.000164 0.418217 -0.018434 20 H 0.000045 0.000141 0.011123 -0.002581 0.430032 -0.047935 21 O 0.000131 0.000093 0.005579 -0.006164 -0.015175 -0.001072 22 H -0.000002 0.000004 0.010087 0.000112 -0.002835 0.000179 23 H 0.000001 -0.000002 -0.000200 0.000029 0.000224 -0.000169 24 H 0.000001 -0.000018 0.000032 -0.000005 -0.003441 -0.000113 25 H -0.000000 0.000001 0.000348 -0.000013 0.003636 -0.000008 19 20 21 22 23 24 1 C 0.023538 0.008203 -0.253133 0.077497 0.429367 0.415970 2 C -0.004656 -0.047503 0.378174 0.089304 -0.051351 -0.042457 3 N -0.055861 -0.018356 -0.032358 -0.014337 -0.002362 -0.004414 4 C -0.009761 -0.033459 0.001403 -0.075029 -0.002393 0.011198 5 C 0.007387 0.001272 -0.029811 0.039833 -0.004924 -0.011669 6 C -0.011087 0.008363 0.037273 -0.085049 0.010400 0.002469 7 H -0.000053 0.000140 -0.010395 0.001534 -0.000504 0.000444 8 H 0.000088 -0.000033 0.008089 -0.000361 0.000488 0.000525 9 H 0.000054 -0.000058 -0.000165 -0.000086 0.000014 0.000130 10 H 0.000010 0.000100 -0.001339 -0.000173 0.000032 -0.000016 11 C -0.000712 0.005850 0.019715 -0.008970 -0.000373 0.000792 12 H -0.000111 -0.000357 -0.000476 0.000151 -0.000006 -0.000002 13 H -0.000002 0.000045 0.000131 -0.000002 0.000001 0.000001 14 H 0.000034 0.000141 0.000093 0.000004 -0.000002 -0.000018 15 O -0.001882 0.011123 0.005579 0.010087 -0.000200 0.000032 16 H 0.000164 -0.002581 -0.006164 0.000112 0.000029 -0.000005 17 C 0.418217 0.430032 -0.015175 -0.002835 0.000224 -0.003441 18 H -0.018434 -0.047935 -0.001072 0.000179 -0.000169 -0.000113 19 H 0.569513 -0.038332 -0.004447 0.000401 0.000553 0.000367 20 H -0.038332 0.582050 -0.000688 0.001018 0.000590 0.000063 21 O -0.004447 -0.000688 8.111521 0.259124 -0.010020 0.008847 22 H 0.000401 0.001018 0.259124 0.427823 0.000222 -0.000579 23 H 0.000553 0.000590 -0.010020 0.000222 0.555821 -0.030747 24 H 0.000367 0.000063 0.008847 -0.000579 -0.030747 0.550317 25 H -0.000156 0.000098 -0.000096 -0.000206 -0.024232 -0.028364 25 1 C 0.427265 2 C -0.080834 3 N 0.011149 4 C 0.002735 5 C -0.000791 6 C 0.007481 7 H 0.000856 8 H -0.000826 9 H -0.000006 10 H -0.000013 11 C -0.000276 12 H 0.000001 13 H -0.000000 14 H 0.000001 15 O 0.000348 16 H -0.000013 17 C 0.003636 18 H -0.000008 19 H -0.000156 20 H 0.000098 21 O -0.000096 22 H -0.000206 23 H -0.024232 24 H -0.028364 25 H 0.547555 Mulliken charges: 1 1 C -0.297671 2 C 0.219809 3 N -0.067630 4 C 0.168122 5 C -0.308613 6 C -0.335046 7 H 0.124909 8 H 0.097919 9 H 0.102824 10 H 0.121872 11 C -0.340771 12 H 0.114526 13 H 0.139125 14 H 0.142989 15 O -0.489819 16 H 0.260406 17 C -0.252874 18 H 0.123898 19 H 0.125169 20 H 0.140215 21 O -0.464608 22 H 0.280337 23 H 0.129542 24 H 0.130672 25 H 0.134699 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097241 2 C 0.219809 3 N -0.067630 4 C 0.168122 5 C -0.083917 6 C -0.112218 11 C 0.055869 15 O -0.229413 17 C 0.136408 21 O -0.184271 APT charges: 1 1 C -0.000368 2 C 0.737172 3 N -0.762043 4 C 0.731631 5 C 0.035654 6 C 0.010351 7 H -0.015905 8 H -0.026590 9 H -0.019891 10 H -0.011395 11 C -0.012196 12 H -0.018458 13 H 0.000087 14 H 0.003841 15 O -0.690125 16 H 0.229443 17 C 0.287916 18 H -0.013643 19 H -0.000440 20 H -0.051237 21 O -0.692308 22 H 0.287285 23 H -0.006350 24 H -0.000628 25 H -0.001800 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009147 2 C 0.737172 3 N -0.762043 4 C 0.731631 5 C 0.004367 6 C -0.032145 11 C -0.026726 15 O -0.460682 17 C 0.222596 21 O -0.405022 Electronic spatial extent (au): = 1376.3933 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8313 Y= -0.6935 Z= -1.4294 Tot= 2.4245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0576 YY= -60.0739 ZZ= -65.7472 XY= 2.6567 XZ= -2.9956 YZ= -1.9704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7647 YY= 3.2190 ZZ= -2.4543 XY= 2.6567 XZ= -2.9956 YZ= -1.9704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.9390 YYY= -3.4346 ZZZ= 9.8881 XYY= -1.8669 XXY= -4.1513 XXZ= -5.8585 XZZ= -5.9980 YZZ= -1.8337 YYZ= 4.2353 XYZ= 5.4381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.1036 YYYY= -551.2115 ZZZZ= -320.9196 XXXY= 8.0789 XXXZ= -16.1041 YYYX= -0.7857 YYYZ= 5.5319 ZZZX= -7.8007 ZZZY= -10.3437 XXYY= -245.1747 XXZZ= -231.1843 YYZZ= -145.2015 XXYZ= -6.9113 YYXZ= -4.1757 ZZXY= 10.0261 N-N= 6.301170900959D+02 E-N=-2.383234546277D+03 KE= 4.791202233416D+02 Exact polarizability: 107.210 0.463 99.502 -0.402 -1.111 89.233 Approx polarizability: 137.461 0.436 137.142 -1.018 -1.195 135.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6719 0.0008 0.0011 0.0014 3.6729 7.8446 Low frequencies --- 54.0539 118.7865 159.4532 Diagonal vibrational polarizability: 40.9728244 15.0186880 22.4734043 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 -- 54.0092 118.7838 159.4523 Red. masses -- 2.2303 3.2964 1.0562 Frc consts -- 0.0038 0.0274 0.0158 IR Inten -- 1.1582 1.5211 0.2437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.06 -0.05 0.03 -0.16 -0.01 -0.01 0.00 2 6 -0.00 -0.01 0.02 0.02 0.00 -0.02 -0.00 0.00 0.00 3 7 -0.00 -0.00 0.01 -0.00 -0.01 0.06 -0.00 -0.00 -0.00 4 6 -0.00 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 -0.03 -0.15 0.00 0.02 0.08 -0.00 -0.01 -0.02 6 6 -0.03 0.03 0.16 0.00 0.01 0.06 -0.00 0.01 0.02 7 1 -0.23 -0.09 0.36 0.02 -0.03 0.08 -0.03 -0.01 0.05 8 1 0.16 0.22 0.32 -0.02 0.06 0.06 0.02 0.04 0.04 9 1 0.19 -0.22 -0.27 -0.01 0.10 0.11 0.03 -0.03 -0.03 10 1 -0.18 0.07 -0.36 0.02 -0.04 0.14 -0.03 0.01 -0.05 11 6 -0.01 -0.06 0.04 0.05 0.05 -0.17 -0.01 0.02 -0.01 12 1 -0.01 -0.03 0.14 0.03 0.02 -0.29 -0.05 0.04 0.01 13 1 -0.01 -0.03 -0.02 0.02 0.02 -0.20 0.01 0.05 -0.04 14 1 -0.03 -0.16 0.04 0.17 0.13 -0.16 0.01 -0.01 -0.01 15 8 0.03 0.12 -0.02 -0.14 -0.07 -0.04 -0.01 0.01 -0.00 16 1 -0.01 0.15 0.05 -0.17 -0.07 -0.11 0.04 -0.01 0.00 17 6 -0.01 -0.00 0.01 -0.01 0.02 0.25 0.05 -0.00 0.01 18 1 0.04 -0.01 -0.07 0.01 -0.05 0.29 -0.24 0.06 0.49 19 1 0.04 0.01 0.11 0.01 -0.04 0.34 -0.23 -0.07 -0.49 20 1 -0.11 0.00 0.01 -0.03 0.16 0.28 0.61 0.02 0.01 21 8 0.05 -0.12 -0.00 0.14 -0.03 -0.05 -0.01 -0.01 0.00 22 1 0.09 -0.08 0.04 0.20 -0.04 0.04 0.00 0.02 0.00 23 1 -0.02 0.03 -0.18 -0.04 0.01 -0.25 -0.04 -0.03 -0.02 24 1 -0.06 0.19 -0.05 -0.16 0.10 -0.14 0.00 0.02 0.00 25 1 -0.01 0.03 -0.00 -0.01 -0.00 -0.19 0.01 -0.04 0.03 4 5 6 A A A Frequencies -- 201.4468 238.5054 258.1207 Red. masses -- 2.5510 1.1027 1.1347 Frc consts -- 0.0610 0.0370 0.0445 IR Inten -- 4.9217 1.0650 0.7519 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.04 0.01 0.00 0.00 -0.02 -0.04 -0.00 2 6 -0.01 0.00 -0.04 0.01 0.00 -0.00 0.00 -0.00 0.01 3 7 0.00 -0.02 -0.13 0.01 0.00 0.02 -0.00 -0.00 0.03 4 6 0.02 -0.00 -0.05 0.00 -0.00 0.01 -0.01 0.00 0.00 5 6 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.02 6 6 -0.00 0.01 -0.01 0.00 0.00 -0.03 0.00 -0.00 -0.00 7 1 -0.00 -0.02 0.01 0.02 0.02 -0.05 -0.01 0.00 0.00 8 1 0.00 0.03 -0.00 -0.03 -0.02 -0.05 0.01 0.00 0.00 9 1 -0.00 0.02 -0.01 -0.03 0.01 0.03 0.02 -0.03 -0.03 10 1 -0.00 -0.02 0.00 0.02 -0.01 0.04 -0.01 0.02 -0.05 11 6 -0.05 0.06 0.04 0.02 -0.03 -0.00 0.00 -0.01 0.00 12 1 0.03 -0.00 -0.09 -0.10 0.06 0.18 0.29 -0.22 -0.38 13 1 -0.04 -0.00 0.27 0.06 0.09 -0.22 -0.12 -0.30 0.41 14 1 -0.19 0.25 0.02 0.11 -0.27 0.01 -0.16 0.48 -0.03 15 8 0.14 -0.08 -0.03 -0.02 -0.00 0.01 -0.03 0.03 0.00 16 1 0.04 -0.05 -0.06 -0.04 0.01 0.01 -0.00 0.03 0.02 17 6 -0.01 0.03 0.18 -0.04 -0.01 -0.02 0.03 -0.01 -0.03 18 1 -0.01 -0.07 0.27 -0.06 0.05 -0.05 0.04 -0.02 -0.05 19 1 -0.00 -0.07 0.29 -0.06 -0.03 -0.03 0.03 0.03 -0.06 20 1 -0.02 0.27 0.23 -0.07 -0.04 -0.03 0.04 -0.07 -0.04 21 8 -0.13 -0.06 -0.04 0.02 0.04 0.00 0.03 0.03 0.01 22 1 -0.19 -0.13 -0.10 0.01 -0.02 0.00 0.04 0.04 0.02 23 1 -0.07 -0.02 -0.17 -0.26 -0.18 -0.38 -0.16 -0.12 -0.16 24 1 0.23 0.35 0.03 0.18 0.48 -0.00 0.04 0.16 -0.00 25 1 0.06 -0.06 0.34 0.12 -0.30 0.40 0.05 -0.19 0.16 7 8 9 A A A Frequencies -- 293.4444 297.1324 322.5117 Red. masses -- 2.6571 2.4426 1.4885 Frc consts -- 0.1348 0.1271 0.0912 IR Inten -- 1.1908 3.2393 47.9310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.02 0.10 0.17 0.03 0.05 0.08 0.03 2 6 0.01 0.03 0.03 0.01 -0.04 0.01 0.00 -0.02 0.01 3 7 0.02 -0.02 0.01 -0.00 -0.07 0.06 -0.01 -0.02 0.01 4 6 0.01 -0.04 -0.02 -0.01 -0.04 0.02 -0.01 0.00 -0.02 5 6 -0.02 -0.06 -0.08 0.01 -0.07 -0.06 -0.02 0.01 0.02 6 6 -0.03 0.03 0.07 -0.01 -0.07 -0.07 -0.02 -0.03 -0.02 7 1 -0.17 -0.03 0.19 0.01 -0.01 -0.13 0.02 0.01 -0.07 8 1 0.06 0.16 0.16 -0.02 -0.14 -0.11 -0.05 -0.09 -0.05 9 1 0.08 -0.21 -0.16 0.01 -0.14 -0.08 -0.06 0.08 0.06 10 1 -0.15 0.01 -0.23 0.01 -0.01 -0.11 0.02 -0.04 0.09 11 6 -0.06 0.13 -0.02 -0.09 0.16 0.03 0.02 -0.04 -0.04 12 1 -0.23 0.17 -0.05 -0.24 0.18 -0.03 0.08 -0.07 -0.10 13 1 0.07 0.26 0.02 0.04 0.28 0.12 -0.03 -0.11 0.01 14 1 -0.08 0.15 -0.02 -0.14 0.22 0.02 0.02 0.04 -0.04 15 8 0.08 -0.16 -0.02 -0.08 0.00 0.02 0.01 0.06 -0.02 16 1 0.39 -0.29 -0.06 -0.38 0.12 -0.02 0.75 -0.21 0.11 17 6 -0.07 -0.02 -0.01 0.01 -0.09 -0.02 -0.13 -0.02 0.00 18 1 -0.08 0.06 -0.07 -0.00 -0.06 -0.05 -0.20 0.07 0.06 19 1 -0.08 -0.08 0.05 0.01 -0.05 -0.07 -0.20 -0.11 -0.05 20 1 -0.17 -0.04 -0.01 0.01 -0.17 -0.04 -0.08 -0.03 0.00 21 8 0.09 0.17 0.04 0.07 -0.01 0.00 0.04 -0.04 -0.00 22 1 0.11 0.20 0.06 0.06 -0.12 0.03 0.14 0.23 0.05 23 1 -0.13 -0.09 0.06 0.28 0.21 -0.02 0.14 0.11 0.04 24 1 -0.07 -0.12 0.02 0.16 0.22 0.02 0.08 0.07 0.03 25 1 0.03 -0.14 -0.04 -0.05 0.31 0.12 -0.03 0.17 0.07 10 11 12 A A A Frequencies -- 338.2662 353.3977 397.0846 Red. masses -- 1.6727 3.0799 2.8085 Frc consts -- 0.1128 0.2266 0.2609 IR Inten -- 45.2362 8.6089 16.3882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.12 0.09 -0.11 0.01 -0.07 0.12 2 6 -0.02 -0.01 -0.00 -0.04 -0.02 0.05 -0.05 0.01 -0.03 3 7 -0.01 -0.02 0.01 0.00 -0.06 0.06 -0.04 0.01 -0.01 4 6 -0.02 -0.01 -0.00 0.05 -0.03 0.04 -0.04 -0.01 0.04 5 6 0.00 -0.01 0.01 0.02 -0.04 -0.01 -0.14 -0.01 0.01 6 6 -0.00 -0.02 -0.00 -0.01 -0.04 -0.02 -0.14 0.02 -0.02 7 1 0.02 -0.01 -0.02 0.02 -0.01 -0.05 -0.15 0.06 -0.05 8 1 -0.01 -0.04 -0.01 -0.01 -0.10 -0.04 -0.18 0.01 -0.04 9 1 -0.01 0.02 0.03 0.01 -0.09 -0.02 -0.19 -0.02 0.03 10 1 0.01 -0.03 0.04 0.01 -0.02 -0.04 -0.15 -0.04 0.04 11 6 -0.05 0.08 -0.00 0.13 0.06 -0.11 0.03 0.06 -0.12 12 1 -0.18 0.15 0.08 0.06 0.02 -0.30 -0.09 0.04 -0.29 13 1 0.04 0.20 -0.06 0.10 0.05 -0.19 0.01 0.09 -0.27 14 1 -0.03 -0.01 0.00 0.35 0.19 -0.08 0.28 0.15 -0.09 15 8 -0.05 0.06 -0.01 0.16 0.04 0.08 0.15 0.07 0.07 16 1 0.62 -0.19 0.10 -0.00 0.12 0.14 -0.20 0.23 0.15 17 6 0.18 -0.02 0.01 -0.02 -0.09 -0.02 0.06 0.01 -0.00 18 1 0.32 -0.18 -0.11 -0.04 -0.04 -0.03 0.11 -0.07 -0.02 19 1 0.32 0.14 0.13 -0.04 -0.08 -0.07 0.10 0.08 0.02 20 1 0.11 -0.04 0.00 -0.02 -0.16 -0.03 0.05 0.02 -0.00 21 8 -0.05 -0.04 0.00 -0.15 0.05 0.08 0.10 -0.08 -0.07 22 1 0.01 0.21 0.00 -0.26 -0.08 -0.05 0.18 -0.10 0.06 23 1 -0.09 -0.07 -0.13 -0.00 0.08 -0.30 -0.11 -0.06 0.28 24 1 -0.04 0.09 -0.02 -0.35 0.20 -0.08 0.23 -0.15 0.09 25 1 0.00 -0.10 0.05 -0.11 0.12 -0.22 0.00 -0.11 0.25 13 14 15 A A A Frequencies -- 421.3731 424.8584 525.5200 Red. masses -- 2.9640 2.9004 2.6993 Frc consts -- 0.3101 0.3085 0.4392 IR Inten -- 19.1035 7.2988 3.6158 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.03 -0.01 0.05 -0.02 -0.01 0.06 -0.05 -0.06 2 6 0.02 -0.00 -0.15 0.00 -0.04 -0.07 0.11 0.08 0.03 3 7 -0.03 -0.00 0.00 0.00 -0.11 -0.06 0.15 0.00 0.02 4 6 0.01 -0.00 0.13 0.01 -0.05 -0.08 0.11 -0.08 -0.04 5 6 0.03 -0.05 -0.02 0.00 -0.01 0.15 -0.11 -0.08 0.02 6 6 0.02 0.04 0.03 -0.01 -0.02 0.14 -0.10 0.10 -0.03 7 1 -0.07 -0.16 0.25 -0.04 -0.22 0.32 -0.17 0.22 -0.10 8 1 0.08 0.32 0.16 0.00 0.24 0.24 -0.19 0.08 -0.07 9 1 0.10 -0.30 -0.11 -0.04 0.28 0.24 -0.20 -0.03 0.07 10 1 -0.06 0.12 -0.23 0.03 -0.22 0.37 -0.17 -0.22 0.11 11 6 0.10 0.02 -0.01 -0.06 -0.01 -0.01 0.06 0.05 0.05 12 1 0.08 -0.00 -0.12 -0.08 0.00 0.02 -0.10 0.09 0.03 13 1 0.05 -0.01 -0.09 -0.01 0.03 0.04 0.22 0.19 0.22 14 1 0.29 0.09 0.02 -0.13 -0.03 -0.02 -0.10 0.13 0.03 15 8 -0.12 -0.01 0.15 0.03 0.14 -0.07 -0.07 0.07 -0.03 16 1 0.19 -0.15 0.14 -0.20 0.28 0.08 0.05 0.04 0.05 17 6 -0.04 -0.01 0.00 -0.00 -0.14 -0.00 -0.04 0.00 0.00 18 1 -0.02 -0.00 -0.02 -0.01 -0.14 0.01 -0.13 0.20 -0.02 19 1 -0.02 -0.01 0.03 -0.00 -0.15 0.01 -0.13 -0.19 0.02 20 1 -0.06 -0.02 0.00 -0.01 -0.09 0.01 -0.14 -0.02 -0.00 21 8 -0.11 0.04 -0.15 -0.01 0.16 -0.04 -0.06 -0.08 0.03 22 1 -0.15 0.09 -0.22 -0.05 0.15 -0.10 -0.16 -0.22 -0.08 23 1 0.11 0.00 0.12 0.06 -0.00 0.03 -0.10 -0.09 -0.03 24 1 0.32 -0.10 -0.04 0.12 -0.05 -0.02 -0.08 -0.13 -0.04 25 1 0.06 0.01 0.09 0.02 0.01 0.02 0.23 -0.19 -0.23 16 17 18 A A A Frequencies -- 560.8982 577.4869 641.5819 Red. masses -- 1.4969 2.7589 2.9623 Frc consts -- 0.2775 0.5421 0.7184 IR Inten -- 50.3324 21.2625 27.9119 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.14 0.04 0.09 0.06 -0.00 -0.03 2 6 0.03 -0.01 0.03 -0.09 0.02 -0.02 0.05 0.08 0.00 3 7 0.02 0.03 -0.11 0.01 -0.07 -0.01 0.00 -0.01 0.20 4 6 -0.00 -0.05 0.03 0.10 0.02 0.01 -0.03 -0.03 -0.03 5 6 -0.00 -0.09 0.02 0.01 0.07 -0.02 0.04 0.05 -0.01 6 6 0.00 -0.06 0.02 -0.03 0.08 -0.02 0.07 0.16 -0.03 7 1 0.02 0.02 -0.05 -0.01 0.05 -0.01 0.04 0.19 -0.03 8 1 -0.04 -0.11 -0.02 0.01 0.07 -0.00 0.08 0.18 -0.02 9 1 0.03 -0.14 -0.00 -0.03 0.05 -0.01 0.01 0.12 0.01 10 1 -0.02 -0.05 -0.03 -0.02 0.02 0.00 0.04 0.01 0.03 11 6 -0.00 0.00 -0.01 0.18 0.06 0.11 -0.16 -0.06 -0.09 12 1 -0.06 -0.00 -0.07 0.23 0.07 0.20 -0.18 -0.06 -0.10 13 1 0.02 0.03 -0.01 0.19 0.05 0.16 -0.15 -0.05 -0.08 14 1 0.04 0.05 0.00 0.09 -0.00 0.10 -0.18 -0.05 -0.09 15 8 -0.01 0.01 0.03 -0.03 -0.04 -0.08 0.08 -0.05 0.03 16 1 -0.26 0.13 0.09 -0.19 -0.00 -0.19 -0.19 0.06 0.02 17 6 -0.01 0.08 -0.02 -0.00 -0.13 0.01 -0.01 -0.07 0.02 18 1 -0.02 0.06 0.02 -0.01 -0.11 -0.01 -0.02 0.06 -0.09 19 1 -0.01 0.00 0.04 -0.01 -0.13 -0.01 -0.03 -0.02 -0.08 20 1 -0.03 0.22 0.01 -0.01 -0.13 0.00 -0.04 -0.29 -0.03 21 8 -0.02 -0.01 0.03 0.00 -0.05 -0.08 -0.08 -0.09 -0.05 22 1 0.22 0.82 0.12 0.27 0.57 0.12 0.10 0.66 -0.04 23 1 0.04 -0.02 -0.11 -0.20 0.04 0.17 -0.02 -0.02 -0.00 24 1 -0.07 0.05 -0.01 -0.05 -0.00 0.07 0.05 -0.04 -0.03 25 1 0.03 -0.01 -0.05 -0.15 0.02 0.15 0.13 -0.07 -0.06 19 20 21 A A A Frequencies -- 650.5601 690.7148 767.1605 Red. masses -- 3.5955 4.2111 2.0976 Frc consts -- 0.8966 1.1837 0.7274 IR Inten -- 12.7683 1.6996 38.2620 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.08 -0.12 -0.07 0.01 0.03 -0.02 -0.01 0.01 2 6 0.02 -0.14 -0.02 -0.07 -0.04 -0.06 -0.02 -0.05 -0.01 3 7 -0.02 0.01 0.10 0.01 0.08 0.26 0.02 0.00 -0.00 4 6 -0.03 0.14 0.04 0.06 -0.07 -0.04 0.06 -0.02 -0.13 5 6 -0.16 0.14 -0.04 0.03 -0.16 0.03 -0.01 0.06 -0.13 6 6 -0.14 -0.10 0.01 -0.01 -0.15 0.02 -0.02 -0.03 -0.06 7 1 -0.15 -0.15 0.07 -0.04 -0.27 0.13 -0.30 -0.21 0.22 8 1 -0.09 -0.01 0.07 0.03 -0.01 0.09 0.29 0.20 0.16 9 1 -0.15 0.12 -0.05 -0.02 -0.03 0.09 -0.30 0.46 0.08 10 1 -0.10 0.19 -0.04 0.07 -0.27 0.15 0.24 -0.19 0.28 11 6 0.08 0.05 0.06 0.05 0.00 0.02 0.02 -0.01 -0.02 12 1 0.21 0.03 0.12 -0.08 0.05 0.03 -0.04 0.03 0.03 13 1 -0.02 -0.04 -0.02 0.21 0.12 0.18 0.13 0.07 0.09 14 1 0.12 -0.03 0.07 -0.12 0.06 -0.00 -0.14 -0.01 -0.05 15 8 0.05 -0.05 -0.10 0.06 0.00 -0.14 -0.03 -0.02 0.18 16 1 -0.11 -0.03 -0.28 -0.02 0.06 -0.05 -0.04 -0.05 0.07 17 6 0.01 -0.01 0.01 0.00 0.25 0.00 0.00 0.03 -0.01 18 1 0.06 -0.07 -0.03 -0.00 0.36 -0.10 -0.00 0.04 0.01 19 1 0.05 0.14 -0.06 -0.02 0.31 -0.10 0.01 0.02 0.01 20 1 0.09 -0.12 -0.02 -0.01 -0.00 -0.05 -0.00 0.09 0.00 21 8 -0.04 0.01 0.10 -0.05 0.01 -0.13 0.01 -0.01 0.03 22 1 -0.02 0.37 -0.00 -0.02 0.08 -0.11 0.04 0.09 0.05 23 1 0.35 -0.07 -0.25 0.03 0.06 0.08 0.07 0.01 -0.04 24 1 0.18 0.02 -0.12 0.12 0.04 0.00 -0.02 0.04 0.01 25 1 0.12 0.00 -0.09 -0.22 0.12 0.20 -0.08 0.05 0.04 22 23 24 A A A Frequencies -- 818.0368 858.1941 878.0698 Red. masses -- 2.5993 2.5171 2.0629 Frc consts -- 1.0248 1.0923 0.9371 IR Inten -- 6.9365 38.4222 38.4078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 -0.07 0.04 0.04 0.05 0.04 0.05 2 6 -0.03 0.00 -0.08 0.02 -0.00 -0.04 0.09 0.09 0.13 3 7 -0.08 -0.00 -0.02 0.22 0.00 -0.01 -0.07 0.00 -0.01 4 6 -0.05 -0.04 0.13 -0.04 0.03 0.15 -0.06 0.06 0.02 5 6 0.05 -0.10 -0.00 -0.03 0.10 -0.01 0.03 -0.09 -0.06 6 6 0.06 0.13 -0.14 -0.02 -0.12 -0.05 -0.02 -0.08 0.00 7 1 -0.27 -0.07 0.20 -0.12 -0.31 0.16 -0.34 0.07 0.05 8 1 0.25 0.52 0.09 0.17 0.09 0.11 0.16 -0.06 0.09 9 1 -0.30 -0.04 0.14 -0.12 0.04 0.01 -0.18 0.16 0.09 10 1 0.28 -0.14 0.18 0.24 0.28 -0.01 0.31 -0.16 0.19 11 6 0.00 0.00 0.04 -0.09 -0.03 0.01 0.01 0.05 0.04 12 1 -0.04 -0.03 -0.10 -0.20 -0.06 -0.19 0.21 -0.02 0.04 13 1 -0.04 -0.01 -0.08 -0.13 -0.02 -0.14 -0.18 -0.11 -0.13 14 1 0.24 0.08 0.08 0.14 0.08 0.04 0.20 -0.03 0.07 15 8 0.01 0.01 -0.12 -0.00 0.01 -0.05 0.01 -0.01 -0.02 16 1 0.04 0.04 0.01 0.01 0.00 -0.03 0.01 -0.03 -0.12 17 6 -0.02 0.01 -0.01 0.06 -0.02 0.00 -0.02 -0.02 0.00 18 1 0.01 -0.07 0.01 -0.10 0.34 -0.05 0.05 -0.16 0.00 19 1 0.02 0.08 0.00 -0.11 -0.38 0.04 0.03 0.10 -0.03 20 1 0.03 0.04 -0.00 -0.15 -0.04 -0.00 0.05 -0.08 -0.01 21 8 0.03 -0.03 0.15 -0.02 -0.01 -0.03 -0.02 0.01 -0.11 22 1 0.01 -0.04 0.12 -0.01 0.01 -0.04 0.01 -0.01 -0.06 23 1 0.09 0.02 -0.02 -0.21 0.02 0.09 -0.16 -0.05 -0.04 24 1 0.09 0.02 -0.04 -0.14 -0.02 0.05 -0.29 -0.00 0.10 25 1 -0.09 0.07 0.05 0.02 -0.04 -0.02 0.31 -0.16 -0.24 25 26 27 A A A Frequencies -- 922.3733 948.6363 1001.6045 Red. masses -- 2.1622 1.7562 1.5243 Frc consts -- 1.0838 0.9312 0.9010 IR Inten -- 63.0189 1.6250 7.7053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.07 -0.04 -0.06 0.07 -0.02 -0.04 -0.06 2 6 -0.02 0.09 -0.12 0.03 -0.10 0.03 -0.04 -0.01 0.00 3 7 0.02 0.01 0.02 0.07 0.00 -0.00 0.05 0.00 -0.00 4 6 0.00 0.10 -0.06 0.02 0.10 -0.01 -0.04 0.02 -0.01 5 6 0.08 -0.10 0.04 -0.00 -0.08 0.06 -0.01 -0.06 -0.09 6 6 -0.07 -0.08 -0.01 -0.01 0.07 -0.06 0.05 0.04 0.09 7 1 -0.07 -0.12 0.01 -0.11 0.02 0.04 0.08 0.28 -0.12 8 1 -0.15 0.03 -0.00 -0.09 0.26 -0.02 0.00 -0.27 -0.04 9 1 0.13 -0.10 0.02 -0.06 -0.25 0.04 -0.07 0.26 0.02 10 1 0.08 -0.05 -0.01 -0.10 -0.05 -0.03 -0.04 -0.33 0.15 11 6 -0.02 0.06 -0.05 -0.04 0.06 -0.05 -0.03 0.04 0.07 12 1 0.36 0.03 0.23 0.34 0.02 0.20 0.11 -0.05 -0.09 13 1 -0.22 -0.18 -0.04 -0.27 -0.20 -0.07 -0.22 -0.09 -0.21 14 1 -0.17 -0.20 -0.06 -0.17 -0.20 -0.07 0.35 0.04 0.12 15 8 0.01 -0.00 0.05 0.00 0.01 0.03 -0.01 -0.00 0.01 16 1 -0.02 -0.03 -0.10 -0.00 -0.03 -0.11 0.01 -0.04 -0.11 17 6 0.01 -0.03 0.01 0.02 0.00 0.00 0.04 -0.00 0.00 18 1 -0.01 0.04 -0.03 -0.02 0.09 -0.01 -0.05 0.20 -0.02 19 1 -0.02 -0.07 -0.01 -0.02 -0.09 0.00 -0.06 -0.20 0.01 20 1 -0.02 -0.06 -0.00 -0.03 -0.01 -0.00 -0.09 -0.02 -0.00 21 8 0.01 -0.03 0.11 -0.00 0.01 -0.04 -0.01 0.01 -0.01 22 1 -0.03 0.09 0.02 0.01 0.00 -0.02 -0.01 0.01 -0.01 23 1 -0.40 0.06 0.31 0.34 -0.03 -0.23 0.12 0.04 0.06 24 1 0.30 -0.22 -0.12 -0.24 0.21 0.11 0.29 -0.02 -0.10 25 1 0.13 -0.15 0.05 -0.23 0.19 0.03 -0.21 0.09 0.19 28 29 30 A A A Frequencies -- 1008.1670 1075.2833 1089.5308 Red. masses -- 2.6962 1.5069 1.7558 Frc consts -- 1.6146 1.0265 1.2280 IR Inten -- 8.1626 58.7029 42.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.03 0.01 0.02 0.07 -0.10 -0.01 -0.01 2 6 -0.06 -0.03 0.05 0.03 -0.03 -0.07 0.15 -0.01 -0.01 3 7 0.01 -0.02 -0.01 -0.00 -0.05 0.02 0.00 0.07 -0.01 4 6 0.02 -0.03 0.04 0.02 -0.01 -0.09 0.06 0.09 0.01 5 6 0.26 0.04 -0.00 0.05 0.01 0.01 -0.01 -0.03 0.01 6 6 -0.25 0.05 0.03 -0.05 0.01 -0.03 -0.01 -0.03 0.02 7 1 -0.42 0.33 -0.12 0.18 -0.19 0.02 -0.17 0.14 -0.04 8 1 -0.26 -0.08 -0.02 -0.30 0.24 -0.07 -0.11 0.03 -0.01 9 1 0.25 0.08 0.01 0.32 0.15 -0.05 -0.02 -0.03 0.01 10 1 0.47 0.20 -0.02 -0.21 -0.13 -0.02 0.06 0.01 0.01 11 6 -0.02 -0.04 -0.01 -0.04 -0.00 0.10 -0.03 -0.08 0.01 12 1 -0.14 -0.03 -0.07 -0.06 -0.10 -0.23 -0.32 -0.04 -0.18 13 1 0.04 0.03 0.01 -0.13 -0.00 -0.23 0.13 0.11 -0.01 14 1 -0.02 0.03 -0.01 0.43 0.12 0.15 0.01 0.13 0.01 15 8 -0.00 -0.00 -0.01 -0.01 0.00 0.02 0.00 0.02 0.01 16 1 0.02 0.00 0.03 0.00 -0.05 -0.15 -0.02 -0.10 -0.44 17 6 0.01 0.03 -0.01 -0.01 0.05 0.00 -0.06 -0.06 0.01 18 1 -0.03 0.07 0.02 0.03 0.01 -0.03 0.07 -0.30 0.02 19 1 -0.01 -0.05 0.03 0.00 0.11 -0.04 0.07 0.20 -0.00 20 1 -0.03 0.08 0.00 0.03 0.00 -0.01 0.13 -0.06 0.01 21 8 -0.01 0.01 -0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 22 1 0.05 -0.05 0.10 -0.02 0.04 -0.04 -0.16 0.11 -0.31 23 1 0.20 -0.02 -0.08 -0.07 -0.04 -0.09 0.03 0.07 0.13 24 1 0.12 0.01 -0.04 -0.29 0.05 0.11 0.14 0.04 -0.03 25 1 -0.08 0.05 0.05 0.11 -0.03 -0.14 -0.27 0.11 0.23 31 32 33 A A A Frequencies -- 1113.3978 1128.0935 1144.6024 Red. masses -- 1.7245 2.3324 2.0820 Frc consts -- 1.2596 1.7488 1.6071 IR Inten -- 5.1345 11.5471 17.6133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 -0.01 0.00 0.07 -0.04 0.01 -0.03 -0.07 2 6 0.15 -0.01 0.02 -0.01 -0.11 0.04 -0.05 0.07 0.13 3 7 -0.00 -0.05 0.01 0.02 -0.15 0.03 0.00 0.07 0.05 4 6 -0.05 -0.10 -0.03 0.17 -0.01 0.09 0.04 -0.02 -0.12 5 6 -0.01 0.07 0.00 -0.00 0.05 -0.02 -0.01 0.02 0.11 6 6 -0.02 -0.01 -0.01 -0.00 0.06 0.01 0.00 -0.04 -0.10 7 1 -0.11 0.07 -0.03 0.04 0.06 -0.01 -0.16 -0.20 0.11 8 1 -0.02 0.04 0.01 0.19 -0.15 0.03 0.26 0.09 0.06 9 1 0.06 0.06 -0.03 -0.30 -0.15 0.03 0.12 -0.24 -0.01 10 1 0.06 0.18 -0.06 -0.13 -0.10 0.04 -0.14 0.15 -0.11 11 6 0.01 0.07 0.02 -0.08 0.02 -0.03 -0.03 0.01 0.07 12 1 0.29 0.01 0.11 0.04 -0.04 -0.05 0.01 -0.07 -0.15 13 1 -0.16 -0.10 -0.06 -0.25 -0.14 -0.13 -0.11 -0.00 -0.17 14 1 0.11 -0.10 0.04 -0.06 -0.11 -0.03 0.29 0.06 0.11 15 8 -0.01 -0.03 -0.03 -0.01 0.02 -0.00 -0.00 0.01 -0.00 16 1 -0.01 0.14 0.59 0.01 -0.06 -0.25 0.01 -0.01 -0.04 17 6 -0.02 0.04 -0.02 -0.05 0.10 -0.07 0.00 -0.06 -0.07 18 1 0.02 -0.08 0.03 0.04 -0.24 0.10 -0.06 -0.19 0.19 19 1 0.01 0.07 0.00 0.08 0.21 0.09 0.05 -0.20 0.18 20 1 0.03 0.07 -0.00 0.13 0.35 -0.00 -0.01 0.36 0.03 21 8 0.02 -0.01 0.01 -0.01 0.02 -0.01 -0.02 -0.00 -0.03 22 1 -0.21 0.10 -0.39 0.00 -0.02 0.01 0.11 -0.05 0.20 23 1 -0.02 0.06 0.14 -0.29 0.04 0.18 0.12 0.04 0.05 24 1 0.11 0.02 -0.03 0.11 -0.19 -0.06 0.28 -0.03 -0.11 25 1 -0.19 0.07 0.18 0.17 -0.16 0.01 -0.07 0.01 0.11 34 35 36 A A A Frequencies -- 1148.5227 1186.5052 1228.4666 Red. masses -- 1.5364 2.5686 2.5278 Frc consts -- 1.1941 2.1305 2.2476 IR Inten -- 18.8909 19.4105 63.0452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.01 -0.08 0.04 0.02 0.07 -0.01 2 6 0.01 -0.01 -0.08 -0.03 0.16 -0.10 -0.07 -0.19 0.03 3 7 -0.01 0.05 0.09 0.03 0.10 -0.01 0.14 0.17 -0.01 4 6 -0.04 0.02 0.03 0.18 -0.09 0.08 -0.04 0.05 -0.04 5 6 0.01 -0.02 -0.05 0.00 0.04 -0.06 0.05 -0.03 -0.02 6 6 -0.00 0.01 0.04 -0.05 -0.05 0.05 -0.01 0.06 -0.01 7 1 0.10 0.04 -0.04 0.24 -0.19 0.01 0.06 -0.02 0.02 8 1 -0.17 -0.00 -0.04 0.04 -0.24 0.03 -0.06 0.04 -0.04 9 1 0.01 0.14 -0.01 -0.11 0.04 -0.02 -0.08 -0.05 0.02 10 1 0.06 -0.09 0.05 0.03 -0.09 0.07 -0.05 -0.14 0.03 11 6 0.02 -0.00 -0.02 -0.08 0.05 -0.01 -0.01 -0.01 0.03 12 1 -0.00 0.03 0.06 0.14 -0.03 -0.03 -0.02 -0.02 -0.02 13 1 0.06 0.02 0.07 -0.30 -0.17 -0.15 0.02 0.05 -0.04 14 1 -0.08 -0.00 -0.03 0.01 -0.15 -0.00 0.09 0.08 0.04 15 8 0.01 -0.01 -0.01 -0.02 -0.01 -0.03 -0.01 -0.04 -0.02 16 1 0.00 0.01 0.03 0.01 0.05 0.21 -0.01 0.13 0.59 17 6 0.01 -0.05 -0.12 -0.08 -0.07 0.03 -0.09 -0.09 0.04 18 1 -0.10 -0.27 0.29 0.05 -0.25 -0.02 0.09 -0.32 -0.03 19 1 0.07 -0.36 0.32 0.07 0.28 -0.03 0.09 0.32 -0.03 20 1 -0.01 0.62 0.04 0.15 -0.08 0.01 0.22 -0.12 0.01 21 8 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.00 0.02 -0.02 22 1 -0.06 0.02 -0.12 0.07 -0.06 0.16 0.02 -0.01 0.03 23 1 -0.02 -0.03 -0.07 0.29 -0.06 -0.21 -0.23 0.01 0.08 24 1 -0.18 0.04 0.07 -0.12 0.20 0.06 -0.01 -0.19 -0.02 25 1 0.04 0.01 -0.08 -0.14 0.15 -0.07 0.19 -0.15 -0.01 37 38 39 A A A Frequencies -- 1235.8007 1256.6256 1279.7578 Red. masses -- 1.5044 1.9369 1.2433 Frc consts -- 1.3536 1.8020 1.1997 IR Inten -- 64.8237 25.8264 13.7075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.00 -0.03 -0.00 0.00 -0.01 0.02 2 6 0.04 0.03 0.12 -0.04 0.07 -0.02 -0.02 0.02 -0.06 3 7 0.02 -0.01 -0.02 0.13 -0.11 0.02 0.06 -0.03 0.00 4 6 -0.04 -0.01 0.11 -0.09 0.01 -0.06 -0.04 0.01 0.04 5 6 0.01 -0.01 -0.06 -0.08 -0.07 0.01 -0.00 0.01 0.04 6 6 -0.02 -0.01 -0.05 0.05 0.02 0.04 0.02 -0.02 -0.04 7 1 0.31 -0.35 0.07 0.12 0.03 -0.01 -0.45 0.26 -0.04 8 1 -0.30 0.34 -0.05 -0.15 0.06 -0.04 0.36 -0.17 0.06 9 1 0.30 0.37 -0.05 -0.00 0.05 0.01 0.46 0.25 -0.05 10 1 -0.19 -0.25 0.06 0.54 0.45 -0.08 -0.39 -0.21 0.00 11 6 0.02 0.01 -0.04 0.02 0.00 0.01 0.01 -0.00 -0.01 12 1 0.01 0.05 0.10 0.04 0.00 0.03 -0.01 0.03 0.06 13 1 0.02 -0.03 0.09 0.07 0.06 0.02 0.02 -0.01 0.04 14 1 -0.14 -0.05 -0.05 0.05 0.04 0.02 -0.05 0.01 -0.02 15 8 0.00 0.00 -0.00 0.01 0.01 0.02 0.00 -0.00 0.00 16 1 0.01 -0.02 -0.07 -0.01 -0.02 -0.11 0.00 -0.00 -0.00 17 6 -0.02 0.01 -0.01 -0.09 0.05 -0.02 -0.04 0.01 -0.01 18 1 0.02 -0.10 0.03 0.08 -0.31 -0.00 0.04 -0.13 -0.01 19 1 0.01 0.04 0.02 0.07 0.30 0.02 0.03 0.12 0.02 20 1 0.04 -0.01 -0.01 0.23 0.08 -0.01 0.11 0.02 -0.00 21 8 -0.02 0.00 -0.03 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 22 1 0.10 -0.05 0.18 0.12 -0.06 0.24 0.02 -0.02 0.03 23 1 0.05 0.05 0.11 0.09 -0.01 -0.04 0.01 -0.02 -0.05 24 1 0.19 -0.01 -0.07 0.02 0.05 -0.00 -0.05 0.02 0.02 25 1 -0.07 -0.02 0.12 -0.05 0.04 -0.01 -0.02 0.04 -0.03 40 41 42 A A A Frequencies -- 1307.3040 1330.2031 1381.8840 Red. masses -- 1.4744 1.8058 1.8627 Frc consts -- 1.4846 1.8826 2.0957 IR Inten -- 24.5607 43.0875 18.2395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.01 -0.04 -0.01 -0.03 0.01 0.02 2 6 0.01 0.04 0.01 0.02 0.10 -0.01 -0.01 0.01 0.02 3 7 0.03 -0.02 -0.00 0.02 -0.10 0.01 -0.04 -0.05 -0.00 4 6 -0.10 0.02 -0.01 -0.03 0.15 -0.02 0.13 0.16 0.02 5 6 0.06 -0.02 0.01 0.09 0.05 -0.02 -0.09 -0.10 0.01 6 6 -0.12 0.08 -0.02 0.02 -0.07 0.02 -0.02 0.04 -0.02 7 1 0.41 -0.38 0.10 -0.06 0.04 -0.02 0.10 -0.11 0.05 8 1 0.49 -0.40 0.08 -0.20 0.11 -0.01 0.14 -0.11 0.00 9 1 -0.12 -0.13 0.05 -0.44 -0.34 0.05 0.40 0.28 -0.05 10 1 -0.08 -0.10 -0.00 -0.33 -0.32 0.07 0.24 0.11 0.01 11 6 0.02 -0.01 -0.00 0.01 -0.05 0.01 0.00 -0.04 0.02 12 1 -0.01 0.02 0.05 -0.17 -0.00 -0.03 -0.19 -0.01 -0.10 13 1 0.09 0.05 0.06 0.08 0.07 -0.06 -0.06 -0.01 -0.24 14 1 0.01 0.06 -0.00 -0.04 0.16 0.00 -0.19 0.14 -0.02 15 8 0.01 0.01 0.01 -0.01 -0.04 -0.02 -0.02 -0.04 -0.03 16 1 -0.01 -0.02 -0.12 -0.01 0.10 0.44 -0.01 0.11 0.49 17 6 -0.01 0.02 -0.01 -0.01 0.04 -0.02 0.03 -0.00 -0.01 18 1 0.02 -0.07 -0.00 0.01 -0.07 0.03 -0.06 0.12 0.04 19 1 -0.00 0.01 0.02 0.00 0.00 0.02 0.02 0.00 -0.02 20 1 0.05 -0.02 -0.01 0.02 0.02 -0.01 -0.10 0.06 0.01 21 8 0.02 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.00 22 1 -0.15 0.09 -0.31 0.08 -0.03 0.15 -0.06 0.03 -0.12 23 1 0.10 -0.00 -0.05 0.08 0.00 0.02 0.14 0.02 -0.10 24 1 0.03 0.03 0.00 0.03 0.11 -0.00 0.17 -0.04 -0.02 25 1 -0.02 0.00 -0.01 -0.09 0.07 0.00 0.09 -0.09 -0.10 43 44 45 A A A Frequencies -- 1396.3832 1411.7543 1438.0812 Red. masses -- 1.2966 1.3274 1.6721 Frc consts -- 1.4896 1.5587 2.0375 IR Inten -- 30.5217 29.8895 53.2544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.06 -0.03 0.01 0.02 -0.11 0.04 0.05 2 6 -0.08 0.02 0.03 0.01 -0.00 -0.01 0.15 -0.06 -0.08 3 7 0.03 -0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 -0.02 -0.03 0.01 0.05 0.03 0.01 -0.03 -0.02 -0.02 5 6 0.02 0.03 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 6 6 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.03 0.02 0.01 7 1 -0.10 0.05 -0.00 -0.00 -0.00 0.00 0.03 0.02 -0.02 8 1 -0.18 0.14 -0.03 0.01 -0.02 0.00 0.14 -0.14 0.03 9 1 -0.08 -0.05 0.01 0.04 0.04 -0.01 -0.03 -0.04 0.00 10 1 -0.06 -0.04 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 11 6 0.01 0.01 0.00 -0.13 -0.04 -0.07 0.03 0.01 0.02 12 1 -0.03 0.01 -0.02 0.38 -0.06 0.31 -0.05 -0.00 -0.09 13 1 -0.04 -0.05 0.01 0.32 0.30 0.38 -0.05 -0.04 -0.09 14 1 -0.03 -0.05 -0.00 0.56 0.11 0.03 -0.12 -0.04 -0.00 15 8 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.00 16 1 -0.00 -0.02 -0.11 -0.01 0.02 0.07 0.01 -0.00 -0.01 17 6 -0.02 -0.02 0.00 0.01 0.01 -0.00 0.01 0.03 -0.00 18 1 -0.03 0.06 -0.03 0.02 -0.03 0.01 0.04 -0.15 0.10 19 1 0.05 0.11 0.01 -0.03 -0.06 -0.02 -0.06 -0.16 0.03 20 1 0.06 0.06 0.01 -0.04 -0.02 -0.01 -0.07 -0.18 -0.04 21 8 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.06 0.02 -0.01 22 1 -0.18 0.09 -0.36 0.03 -0.02 0.06 0.29 -0.14 0.59 23 1 0.33 0.03 -0.31 0.08 0.02 -0.07 0.21 0.07 -0.15 24 1 0.46 -0.11 -0.03 0.13 -0.02 -0.01 0.35 -0.07 -0.02 25 1 0.27 -0.21 -0.36 0.06 -0.05 -0.09 0.16 -0.18 -0.22 46 47 48 A A A Frequencies -- 1455.6964 1484.3823 1485.1504 Red. masses -- 1.1981 1.0566 1.0721 Frc consts -- 1.4959 1.3717 1.3932 IR Inten -- 9.3810 1.9538 2.2802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.00 -0.05 0.01 -0.00 -0.01 -0.00 2 6 0.05 -0.01 -0.02 -0.00 -0.03 0.01 -0.01 -0.01 0.00 3 7 -0.00 -0.02 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 5 6 0.01 -0.00 0.00 0.01 -0.02 0.01 -0.03 0.04 -0.01 6 6 -0.02 0.00 0.00 0.01 0.02 -0.00 -0.03 -0.03 0.00 7 1 0.04 0.01 -0.03 -0.08 -0.07 0.10 0.21 0.19 -0.28 8 1 0.06 -0.02 0.03 -0.06 -0.10 -0.07 0.20 0.27 0.19 9 1 -0.04 0.01 0.02 -0.08 0.14 0.08 0.25 -0.34 -0.20 10 1 -0.03 0.01 -0.03 -0.08 0.08 -0.14 0.22 -0.21 0.37 11 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 12 1 -0.08 0.07 0.12 0.04 -0.02 -0.01 0.17 -0.07 -0.02 13 1 -0.04 -0.10 0.09 0.01 0.04 -0.06 0.08 0.15 -0.17 14 1 0.10 0.06 0.00 -0.05 0.01 -0.00 -0.12 0.06 -0.01 15 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 1 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.03 17 6 -0.00 -0.11 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.02 18 1 -0.23 0.51 -0.12 0.11 -0.05 -0.16 0.09 0.01 -0.17 19 1 0.24 0.48 -0.08 -0.11 -0.04 -0.17 -0.07 -0.04 -0.09 20 1 0.01 0.44 0.12 -0.02 0.17 0.05 0.06 0.15 0.04 21 8 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.08 -0.05 0.17 0.00 0.00 0.00 -0.00 -0.01 -0.01 23 1 0.11 0.07 0.11 -0.21 0.00 0.33 -0.01 0.02 0.10 24 1 -0.04 0.06 0.00 0.24 0.56 -0.00 0.04 0.14 0.00 25 1 0.06 -0.12 0.05 0.01 0.15 -0.47 0.03 -0.00 -0.10 49 50 51 A A A Frequencies -- 1489.5198 1498.5017 1499.6717 Red. masses -- 1.0582 1.0494 1.0639 Frc consts -- 1.3833 1.3884 1.4098 IR Inten -- 7.3497 1.2728 7.5072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 0.01 -0.00 0.02 -0.01 -0.01 -0.02 2 6 -0.02 -0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 3 7 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 4 6 0.00 0.02 -0.01 0.02 -0.01 -0.02 0.01 -0.04 0.00 5 6 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 6 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 7 1 0.06 0.07 -0.10 0.07 0.05 -0.08 0.01 0.05 -0.05 8 1 0.08 0.09 0.07 0.05 0.08 0.06 0.01 0.05 0.03 9 1 0.10 -0.10 -0.06 0.03 -0.06 -0.03 -0.08 0.08 0.05 10 1 0.08 -0.06 0.11 0.06 -0.00 0.05 -0.06 0.06 -0.10 11 6 0.01 0.03 -0.01 0.02 -0.02 -0.03 -0.00 -0.04 0.00 12 1 -0.22 0.04 -0.13 -0.34 0.25 0.45 0.19 0.02 0.32 13 1 -0.06 -0.17 0.33 -0.26 -0.36 0.08 -0.01 0.10 -0.38 14 1 0.19 -0.28 0.02 0.19 0.37 -0.00 -0.16 0.48 -0.03 15 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.01 0.01 0.04 -0.01 0.00 -0.01 -0.01 -0.01 -0.08 17 6 0.01 0.02 -0.03 -0.01 0.01 0.00 0.00 0.01 -0.02 18 1 -0.19 -0.03 0.39 0.06 -0.03 -0.08 -0.15 0.01 0.26 19 1 0.16 0.14 0.15 -0.03 -0.11 0.06 0.13 0.06 0.19 20 1 -0.19 -0.29 -0.08 0.12 -0.04 -0.01 -0.05 -0.25 -0.07 21 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.02 0.02 -0.04 0.01 -0.00 0.01 -0.02 0.02 -0.04 23 1 0.01 0.06 0.26 -0.20 -0.10 -0.13 0.16 0.11 0.22 24 1 0.01 0.31 0.01 0.14 -0.05 -0.01 -0.10 0.18 0.01 25 1 0.07 -0.05 -0.14 -0.11 0.19 -0.14 0.13 -0.18 0.03 52 53 54 A A A Frequencies -- 1506.7857 1509.8399 1517.3440 Red. masses -- 1.0861 1.0610 1.0486 Frc consts -- 1.4529 1.4251 1.4224 IR Inten -- 0.8198 8.4026 11.3910 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 -0.02 0.00 -0.03 -0.00 -0.01 0.00 2 6 0.02 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 3 7 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.00 -0.01 4 6 -0.02 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.00 5 6 -0.02 0.04 -0.01 -0.02 0.02 -0.01 -0.00 -0.01 0.00 6 6 0.03 0.04 -0.01 0.03 0.03 -0.00 -0.00 0.00 -0.00 7 1 -0.22 -0.21 0.31 -0.18 -0.13 0.22 0.01 -0.00 -0.01 8 1 -0.21 -0.30 -0.22 -0.16 -0.22 -0.16 0.01 0.00 0.01 9 1 0.18 -0.28 -0.16 0.12 -0.16 -0.10 -0.01 0.03 0.02 10 1 0.16 -0.17 0.29 0.11 -0.09 0.17 -0.01 0.02 -0.03 11 6 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 12 1 0.12 -0.03 0.05 -0.15 0.09 0.10 0.04 -0.05 -0.12 13 1 0.04 0.09 -0.12 -0.09 -0.15 0.09 0.05 0.06 0.03 14 1 -0.07 0.09 -0.01 0.09 0.05 0.00 -0.00 -0.12 0.00 15 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.01 -0.04 -0.00 0.00 0.00 -0.01 0.01 0.04 17 6 0.00 -0.01 -0.02 -0.01 0.02 0.02 -0.04 0.00 -0.02 18 1 -0.16 0.11 0.18 0.16 -0.09 -0.21 -0.07 0.31 -0.22 19 1 0.15 0.17 0.11 -0.14 -0.20 -0.05 0.16 -0.20 0.54 20 1 -0.06 -0.08 -0.02 0.13 0.05 0.02 0.63 -0.17 -0.04 21 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.02 0.01 0.03 -0.01 0.01 -0.02 0.01 -0.00 0.02 23 1 -0.22 -0.10 -0.11 0.34 0.18 0.26 -0.04 0.00 0.05 24 1 0.12 -0.04 -0.01 -0.20 0.15 0.01 0.03 0.08 0.00 25 1 -0.12 0.20 -0.11 0.20 -0.33 0.17 0.00 0.02 -0.06 55 56 57 A A A Frequencies -- 2981.8440 3032.5820 3044.0250 Red. masses -- 1.0566 1.0379 1.0352 Frc consts -- 5.5352 5.6239 5.6514 IR Inten -- 60.6368 15.1701 10.5803 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 0.04 -0.01 -0.02 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 7 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.03 0.04 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.03 -0.10 9 1 0.00 0.00 0.00 -0.01 0.01 -0.04 0.01 -0.01 0.02 10 1 0.00 -0.00 -0.00 -0.01 0.02 0.02 0.00 -0.01 -0.01 11 6 -0.00 -0.00 0.00 -0.04 -0.03 -0.01 -0.00 -0.00 0.00 12 1 0.01 0.02 -0.01 0.20 0.67 -0.22 0.00 0.00 -0.00 13 1 0.00 -0.01 -0.00 0.34 -0.31 -0.10 0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 -0.07 -0.00 0.48 -0.00 -0.00 0.00 15 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.03 -0.06 0.00 0.00 0.01 -0.00 0.00 0.00 18 1 -0.17 -0.09 -0.11 -0.06 -0.03 -0.03 -0.02 -0.01 -0.01 19 1 0.14 -0.07 -0.09 0.01 -0.01 -0.00 0.04 -0.02 -0.02 20 1 0.00 -0.20 0.93 0.00 0.01 -0.03 -0.00 0.00 -0.02 21 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.14 0.51 -0.15 24 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.09 -0.03 0.57 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.43 -0.37 -0.15 58 59 60 A A A Frequencies -- 3059.2399 3070.8150 3078.8922 Red. masses -- 1.0632 1.0628 1.0774 Frc consts -- 5.8628 5.9047 6.0174 IR Inten -- 28.4326 23.4252 27.4768 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 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.02 -0.02 0.02 -0.03 0.04 -0.03 -0.00 0.01 -0.00 6 6 0.03 0.04 -0.03 0.02 0.03 -0.01 0.00 0.00 -0.00 7 1 -0.13 -0.22 -0.28 -0.11 -0.18 -0.23 -0.01 -0.02 -0.03 8 1 -0.27 -0.21 0.64 -0.17 -0.13 0.40 -0.02 -0.01 0.04 9 1 -0.15 0.11 -0.45 0.21 -0.16 0.63 0.03 -0.02 0.08 10 1 -0.10 0.16 0.18 0.18 -0.27 -0.31 0.03 -0.04 -0.04 11 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 12 1 -0.01 -0.04 0.01 0.02 0.07 -0.02 -0.03 -0.08 0.02 13 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.12 -0.10 -0.04 14 1 -0.00 0.00 0.01 0.01 -0.00 -0.03 -0.02 0.00 0.15 15 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.06 18 1 0.00 0.00 0.00 -0.08 -0.04 -0.04 0.63 0.31 0.33 19 1 0.01 -0.01 -0.01 0.05 -0.02 -0.02 -0.42 0.20 0.19 20 1 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.06 0.24 21 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.09 -0.02 -0.01 0.04 -0.01 0.01 -0.02 0.00 24 1 0.01 -0.00 0.05 0.00 -0.00 0.01 0.01 -0.00 0.05 25 1 -0.05 -0.04 -0.02 -0.02 -0.01 -0.01 -0.04 -0.04 -0.02 61 62 63 A A A Frequencies -- 3093.3458 3099.4893 3107.6267 Red. masses -- 1.0967 1.1027 1.1018 Frc consts -- 6.1830 6.2416 6.2692 IR Inten -- 25.8839 1.8818 27.2709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.03 -0.08 -0.01 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.01 -0.01 -0.01 -0.01 0.02 0.05 0.00 -0.00 -0.00 6 6 0.00 0.00 0.01 -0.01 -0.03 -0.07 -0.00 -0.00 0.00 7 1 -0.03 -0.05 -0.06 0.24 0.41 0.50 0.00 0.00 0.01 8 1 0.01 0.01 -0.03 -0.14 -0.11 0.30 0.01 0.01 -0.02 9 1 0.00 -0.00 0.00 -0.09 0.07 -0.25 0.01 -0.01 0.02 10 1 -0.06 0.09 0.10 0.22 -0.33 -0.35 -0.02 0.02 0.02 11 6 0.01 -0.07 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.18 0.58 -0.19 0.03 0.09 -0.03 0.02 0.07 -0.02 13 1 -0.40 0.33 0.13 -0.09 0.08 0.03 -0.04 0.03 0.01 14 1 0.07 -0.02 -0.43 0.00 -0.00 -0.02 0.01 -0.00 -0.04 15 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.04 0.00 -0.00 18 1 0.09 0.04 0.04 0.01 0.01 0.01 0.22 0.11 0.12 19 1 -0.19 0.09 0.09 -0.03 0.02 0.02 0.24 -0.12 -0.13 20 1 0.00 -0.01 0.05 0.00 -0.00 0.01 -0.01 -0.00 0.01 21 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 1 0.01 -0.05 0.01 -0.01 0.05 -0.01 -0.17 0.55 -0.16 24 1 0.00 -0.00 0.03 -0.01 0.00 -0.05 0.01 -0.02 0.08 25 1 -0.03 -0.03 -0.01 -0.01 -0.01 -0.00 0.50 0.41 0.17 64 65 66 A A A Frequencies -- 3113.4461 3113.9612 3118.2108 Red. masses -- 1.1017 1.1035 1.1031 Frc consts -- 6.2921 6.3043 6.3191 IR Inten -- 3.9982 5.8774 25.5259 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.05 -0.01 0.00 -0.01 -0.01 0.02 -0.04 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.01 0.02 0.05 6 6 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 0.01 0.03 7 1 0.02 0.02 0.03 -0.07 -0.12 -0.14 -0.12 -0.20 -0.24 8 1 -0.01 -0.00 0.01 0.05 0.04 -0.10 0.08 0.06 -0.18 9 1 0.02 -0.02 0.06 -0.04 0.03 -0.10 -0.11 0.09 -0.30 10 1 -0.04 0.06 0.06 0.08 -0.12 -0.12 0.21 -0.31 -0.32 11 6 0.01 -0.01 -0.01 0.05 -0.03 -0.07 -0.01 0.00 0.02 12 1 0.02 0.06 -0.02 -0.00 -0.05 0.00 0.02 0.07 -0.02 13 1 -0.09 0.08 0.03 -0.46 0.41 0.13 0.11 -0.10 -0.03 14 1 -0.01 -0.00 0.07 -0.09 0.00 0.68 0.03 -0.00 -0.24 15 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.07 0.01 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 18 1 0.33 0.17 0.19 -0.02 -0.01 -0.01 0.17 0.09 0.10 19 1 0.50 -0.25 -0.26 -0.01 0.00 0.00 0.28 -0.14 -0.14 20 1 -0.02 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.01 21 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 1 0.01 0.01 0.01 0.01 -0.04 0.01 0.09 -0.32 0.08 24 1 -0.06 0.03 -0.46 0.01 -0.00 0.10 0.05 -0.01 0.34 25 1 -0.31 -0.26 -0.10 0.04 0.04 0.01 0.03 0.03 0.00 67 68 69 A A A Frequencies -- 3120.4561 3733.6932 3810.7693 Red. masses -- 1.1028 1.0658 1.0660 Frc consts -- 6.3268 8.7536 9.1210 IR Inten -- 32.1320 81.9511 17.6831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.01 -0.01 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.12 0.21 0.25 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.09 -0.07 0.21 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.08 -0.06 0.23 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.15 0.23 0.24 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 12 1 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 -0.06 0.05 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 -0.01 0.00 0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.06 0.02 16 1 -0.00 -0.00 0.00 0.01 0.03 -0.01 0.37 0.89 -0.25 17 6 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 0.06 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.22 -0.11 -0.11 -0.00 0.00 0.00 0.00 -0.00 0.00 20 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 21 8 0.00 0.00 0.00 -0.05 0.01 0.03 0.00 -0.00 -0.00 22 1 0.00 -0.00 0.00 0.83 -0.19 -0.52 -0.03 0.00 0.02 23 1 0.11 -0.42 0.11 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.08 -0.02 0.54 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 1 0.09 0.09 0.02 -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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 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 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 145.11028 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 926.793274 1488.817871 1698.701852 X 0.999928 0.010189 -0.006341 Y -0.010299 0.999791 -0.017654 Z 0.006160 0.017718 0.999824 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09346 0.05818 0.05099 Rotational constants (GHZ): 1.94730 1.21220 1.06242 Zero-point vibrational energy 579619.9 (Joules/Mol) 138.53247 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.71 170.90 229.42 289.84 343.16 (Kelvin) 371.38 422.20 427.51 464.02 486.69 508.46 571.32 606.26 611.28 756.11 807.01 830.87 923.09 936.01 993.78 1103.77 1176.97 1234.75 1263.35 1327.09 1364.88 1441.09 1450.53 1547.09 1567.59 1601.93 1623.08 1646.83 1652.47 1707.12 1767.49 1778.04 1808.00 1841.29 1880.92 1913.87 1988.22 2009.08 2031.20 2069.08 2094.42 2135.70 2136.80 2143.09 2156.01 2157.69 2167.93 2172.32 2183.12 4290.21 4363.21 4379.67 4401.56 4418.22 4429.84 4450.63 4459.47 4471.18 4479.55 4480.30 4486.41 4489.64 5371.95 5482.85 Zero-point correction= 0.220766 (Hartree/Particle) Thermal correction to Energy= 0.231861 Thermal correction to Enthalpy= 0.232806 Thermal correction to Gibbs Free Energy= 0.185330 Sum of electronic and zero-point Energies= -480.913836 Sum of electronic and thermal Energies= -480.902740 Sum of electronic and thermal Enthalpies= -480.901796 Sum of electronic and thermal Free Energies= -480.949272 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 145.495 43.686 99.922 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.828 Rotational 0.889 2.981 29.240 Vibrational 143.718 37.724 29.854 Vibration 1 0.596 1.976 4.665 Vibration 2 0.609 1.934 3.120 Vibration 3 0.621 1.892 2.556 Vibration 4 0.638 1.838 2.120 Vibration 5 0.656 1.782 1.814 Vibration 6 0.667 1.749 1.674 Vibration 7 0.688 1.686 1.454 Vibration 8 0.691 1.679 1.433 Vibration 9 0.708 1.630 1.297 Vibration 10 0.719 1.599 1.220 Vibration 11 0.730 1.568 1.151 Vibration 12 0.764 1.476 0.973 Vibration 13 0.784 1.424 0.887 Vibration 14 0.787 1.416 0.876 Vibration 15 0.880 1.194 0.597 Vibration 16 0.917 1.116 0.522 Vibration 17 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.568094D-85 -85.245580 -196.285201 Total V=0 0.199267D+17 16.299435 37.530835 Vib (Bot) 0.150870D-98 -98.821397 -227.544676 Vib (Bot) 1 0.382600D+01 0.582745 1.341821 Vib (Bot) 2 0.172090D+01 0.235755 0.542845 Vib (Bot) 3 0.126809D+01 0.103149 0.237509 Vib (Bot) 4 0.989266D+00 -0.004687 -0.010792 Vib (Bot) 5 0.822681D+00 -0.084769 -0.195187 Vib (Bot) 6 0.753177D+00 -0.123103 -0.283456 Vib (Bot) 7 0.650455D+00 -0.186783 -0.430084 Vib (Bot) 8 0.641069D+00 -0.193095 -0.444618 Vib (Bot) 9 0.581992D+00 -0.235083 -0.541299 Vib (Bot) 10 0.549531D+00 -0.260008 -0.598690 Vib (Bot) 11 0.520918D+00 -0.283231 -0.652163 Vib (Bot) 12 0.449818D+00 -0.346964 -0.798913 Vib (Bot) 13 0.416269D+00 -0.380626 -0.876423 Vib (Bot) 14 0.411749D+00 -0.385367 -0.887341 Vib (Bot) 15 0.305593D+00 -0.514857 -1.185502 Vib (Bot) 16 0.276853D+00 -0.557751 -1.284270 Vib (Bot) 17 0.264534D+00 -0.577518 -1.329784 Vib (V=0) 0.529197D+03 2.723617 6.271360 Vib (V=0) 1 0.435854D+01 0.639341 1.472136 Vib (V=0) 2 0.229206D+01 0.360226 0.829451 Vib (V=0) 3 0.186310D+01 0.270236 0.622242 Vib (V=0) 4 0.160844D+01 0.206406 0.475267 Vib (V=0) 5 0.146271D+01 0.165157 0.380288 Vib (V=0) 6 0.140403D+01 0.147377 0.339349 Vib (V=0) 7 0.132042D+01 0.120713 0.277951 Vib (V=0) 8 0.131300D+01 0.118265 0.272315 Vib (V=0) 9 0.126728D+01 0.102872 0.236871 Vib (V=0) 10 0.124296D+01 0.094456 0.217493 Vib (V=0) 11 0.122205D+01 0.087089 0.200529 Vib (V=0) 12 0.117256D+01 0.069135 0.159189 Vib (V=0) 13 0.115060D+01 0.060924 0.140283 Vib (V=0) 14 0.114772D+01 0.059835 0.137775 Vib (V=0) 15 0.108599D+01 0.035827 0.082494 Vib (V=0) 16 0.107153D+01 0.030005 0.069088 Vib (V=0) 17 0.106567D+01 0.027621 0.063600 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.687070D+08 7.837001 18.045362 Rotational 0.548045D+06 5.738816 13.214113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004830 -0.000001201 0.000004547 2 6 -0.000015903 0.000016966 0.000001769 3 7 0.000001228 -0.000012757 0.000020658 4 6 0.000011090 -0.000009917 -0.000042384 5 6 0.000001134 -0.000001775 0.000007711 6 6 0.000002842 -0.000004134 -0.000001316 7 1 0.000001867 -0.000000772 0.000001690 8 1 0.000000972 -0.000001143 0.000001104 9 1 0.000001836 -0.000000068 0.000000367 10 1 0.000000305 -0.000001461 0.000001580 11 6 -0.000006801 0.000002836 0.000001533 12 1 0.000001362 0.000000687 -0.000000943 13 1 -0.000001465 0.000000088 -0.000002514 14 1 0.000000997 -0.000000490 -0.000002908 15 8 -0.000006209 0.000012410 0.000014219 16 1 0.000001360 -0.000002247 0.000000552 17 6 0.000001425 0.000016102 -0.000003609 18 1 -0.000003893 -0.000003255 -0.000001484 19 1 -0.000001011 -0.000001781 -0.000000257 20 1 0.000000131 -0.000001883 0.000001683 21 8 0.000005937 -0.000008848 -0.000003624 22 1 0.000000983 0.000000437 0.000001601 23 1 -0.000000060 0.000000270 -0.000001848 24 1 -0.000001250 0.000000344 -0.000002202 25 1 -0.000001708 0.000001593 0.000004076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042384 RMS 0.000007539 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018643 RMS 0.000003144 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 --- 0.00035 0.00186 0.00262 0.00300 0.00391 Eigenvalues --- 0.00990 0.01115 0.01342 0.02461 0.03146 Eigenvalues --- 0.03925 0.04195 0.04338 0.04422 0.04454 Eigenvalues --- 0.04546 0.04560 0.04939 0.06009 0.06138 Eigenvalues --- 0.06192 0.06212 0.06530 0.06919 0.07217 Eigenvalues --- 0.08802 0.09025 0.10178 0.12225 0.12318 Eigenvalues --- 0.12506 0.12569 0.12837 0.13525 0.14177 Eigenvalues --- 0.14387 0.15689 0.15812 0.16204 0.17079 Eigenvalues --- 0.17555 0.17701 0.20375 0.21300 0.22329 Eigenvalues --- 0.24062 0.24368 0.26650 0.27803 0.28324 Eigenvalues --- 0.29073 0.31505 0.33100 0.33191 0.33342 Eigenvalues --- 0.33555 0.33630 0.33722 0.33758 0.33873 Eigenvalues --- 0.34094 0.34303 0.34409 0.34569 0.35132 Eigenvalues --- 0.35541 0.36993 0.50429 0.52262 Angle between quadratic step and forces= 77.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018387 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87435 -0.00000 0.00000 -0.00001 -0.00001 2.87433 R2 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R3 2.06079 0.00000 0.00000 -0.00000 -0.00000 2.06079 R4 2.06189 -0.00000 0.00000 0.00000 0.00000 2.06190 R5 2.77567 -0.00000 0.00000 0.00003 0.00003 2.77569 R6 2.92218 0.00000 0.00000 0.00001 0.00001 2.92219 R7 2.71829 -0.00001 0.00000 -0.00007 -0.00007 2.71822 R8 2.74264 -0.00002 0.00000 -0.00012 -0.00012 2.74252 R9 2.75132 0.00001 0.00000 0.00003 0.00003 2.75135 R10 2.89977 -0.00000 0.00000 0.00001 0.00001 2.89978 R11 2.87773 -0.00001 0.00000 -0.00003 -0.00003 2.87770 R12 2.77772 0.00002 0.00000 0.00016 0.00016 2.77788 R13 2.91277 -0.00000 0.00000 0.00001 0.00001 2.91278 R14 2.06034 0.00000 0.00000 0.00000 0.00000 2.06034 R15 2.05818 0.00000 0.00000 0.00000 0.00000 2.05818 R16 2.05835 -0.00000 0.00000 -0.00000 -0.00000 2.05835 R17 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R18 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R19 2.06144 -0.00000 0.00000 -0.00001 -0.00001 2.06143 R20 2.06118 0.00000 0.00000 0.00001 0.00001 2.06118 R21 1.82306 -0.00000 0.00000 -0.00000 -0.00000 1.82306 R22 2.06066 -0.00000 0.00000 -0.00001 -0.00001 2.06065 R23 2.05842 -0.00000 0.00000 -0.00001 -0.00001 2.05841 R24 2.07501 -0.00000 0.00000 -0.00001 -0.00001 2.07500 R25 1.83116 0.00000 0.00000 0.00001 0.00001 1.83117 A1 1.93973 0.00000 0.00000 0.00003 0.00003 1.93976 A2 1.92871 0.00000 0.00000 0.00003 0.00003 1.92874 A3 1.90682 -0.00001 0.00000 -0.00005 -0.00005 1.90677 A4 1.90844 -0.00000 0.00000 -0.00001 -0.00001 1.90843 A5 1.87576 0.00000 0.00000 -0.00001 -0.00001 1.87575 A6 1.90331 0.00000 0.00000 0.00001 0.00001 1.90332 A7 1.97216 -0.00000 0.00000 -0.00001 -0.00001 1.97216 A8 1.97463 0.00000 0.00000 -0.00002 -0.00002 1.97460 A9 1.83712 -0.00000 0.00000 0.00003 0.00003 1.83716 A10 1.78308 -0.00000 0.00000 -0.00005 -0.00005 1.78304 A11 1.96041 0.00000 0.00000 -0.00000 -0.00000 1.96041 A12 1.94052 0.00000 0.00000 0.00005 0.00005 1.94057 A13 1.88445 0.00000 0.00000 0.00000 0.00000 1.88446 A14 2.03865 -0.00000 0.00000 0.00000 0.00000 2.03865 A15 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 A16 1.79539 0.00001 0.00000 0.00008 0.00008 1.79547 A17 1.98204 0.00000 0.00000 0.00005 0.00005 1.98209 A18 1.96320 0.00000 0.00000 -0.00001 -0.00001 1.96319 A19 1.98829 -0.00000 0.00000 -0.00002 -0.00002 1.98827 A20 1.83400 0.00000 0.00000 -0.00004 -0.00004 1.83396 A21 1.89546 -0.00000 0.00000 -0.00007 -0.00007 1.89540 A22 1.83519 -0.00000 0.00000 -0.00001 -0.00001 1.83518 A23 1.90793 -0.00000 0.00000 0.00002 0.00002 1.90795 A24 1.91679 0.00000 0.00000 -0.00002 -0.00002 1.91677 A25 1.93791 0.00000 0.00000 0.00002 0.00002 1.93793 A26 1.98156 0.00000 0.00000 0.00000 0.00000 1.98156 A27 1.88359 -0.00000 0.00000 -0.00001 -0.00001 1.88358 A28 1.84518 -0.00000 0.00000 -0.00001 -0.00001 1.84518 A29 1.90806 -0.00000 0.00000 0.00002 0.00002 1.90808 A30 1.92176 0.00000 0.00000 -0.00002 -0.00002 1.92174 A31 1.97486 0.00000 0.00000 -0.00000 -0.00000 1.97486 A32 1.93548 -0.00000 0.00000 -0.00002 -0.00002 1.93546 A33 1.87854 0.00000 0.00000 0.00002 0.00002 1.87856 A34 1.95299 0.00000 0.00000 0.00002 0.00002 1.95301 A35 1.91048 -0.00000 0.00000 -0.00003 -0.00003 1.91045 A36 1.92779 -0.00000 0.00000 -0.00001 -0.00001 1.92779 A37 1.87985 0.00000 0.00000 0.00002 0.00002 1.87987 A38 1.88839 0.00000 0.00000 -0.00000 -0.00000 1.88839 A39 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A40 1.89634 -0.00000 0.00000 -0.00002 -0.00002 1.89631 A41 1.91687 -0.00001 0.00000 -0.00005 -0.00005 1.91682 A42 1.91173 -0.00000 0.00000 -0.00001 -0.00001 1.91172 A43 1.98471 0.00000 0.00000 -0.00001 -0.00001 1.98471 A44 1.86907 0.00000 0.00000 0.00001 0.00001 1.86907 A45 1.90218 0.00000 0.00000 0.00002 0.00002 1.90220 A46 1.87542 0.00000 0.00000 0.00004 0.00004 1.87546 A47 1.86367 0.00000 0.00000 0.00002 0.00002 1.86368 D1 -1.19544 -0.00000 0.00000 0.00019 0.00019 -1.19525 D2 3.07216 0.00000 0.00000 0.00027 0.00027 3.07243 D3 0.94993 -0.00000 0.00000 0.00021 0.00021 0.95014 D4 0.92666 0.00000 0.00000 0.00022 0.00022 0.92688 D5 -1.08892 0.00000 0.00000 0.00030 0.00030 -1.08862 D6 3.07204 -0.00000 0.00000 0.00023 0.00023 3.07227 D7 3.02081 0.00000 0.00000 0.00021 0.00021 3.02103 D8 1.00523 0.00000 0.00000 0.00030 0.00030 1.00552 D9 -1.11700 -0.00000 0.00000 0.00023 0.00023 -1.11677 D10 -2.80441 0.00000 0.00000 -0.00005 -0.00005 -2.80446 D11 1.11848 0.00000 0.00000 -0.00005 -0.00005 1.11843 D12 -0.67720 -0.00000 0.00000 -0.00011 -0.00011 -0.67731 D13 -3.03749 -0.00000 0.00000 -0.00011 -0.00011 -3.03760 D14 1.40352 0.00000 0.00000 -0.00009 -0.00009 1.40343 D15 -0.95678 0.00000 0.00000 -0.00008 -0.00008 -0.95686 D16 2.49145 -0.00000 0.00000 0.00024 0.00024 2.49169 D17 -1.66054 -0.00000 0.00000 0.00024 0.00024 -1.66029 D18 0.39979 -0.00000 0.00000 0.00027 0.00027 0.40007 D19 0.36593 0.00000 0.00000 0.00029 0.00029 0.36622 D20 2.49713 -0.00000 0.00000 0.00029 0.00029 2.49742 D21 -1.72573 0.00000 0.00000 0.00032 0.00032 -1.72541 D22 -1.72875 0.00000 0.00000 0.00030 0.00030 -1.72845 D23 0.40245 -0.00000 0.00000 0.00030 0.00030 0.40275 D24 2.46278 0.00000 0.00000 0.00033 0.00033 2.46311 D25 -3.05165 0.00000 0.00000 0.00028 0.00028 -3.05138 D26 -0.89876 0.00000 0.00000 0.00029 0.00029 -0.89847 D27 1.08727 -0.00000 0.00000 0.00026 0.00026 1.08753 D28 0.70745 0.00000 0.00000 -0.00010 -0.00010 0.70735 D29 2.86466 0.00000 0.00000 -0.00004 -0.00004 2.86462 D30 -1.25681 -0.00000 0.00000 -0.00009 -0.00009 -1.25690 D31 3.06042 0.00000 0.00000 -0.00010 -0.00010 3.06032 D32 -1.06556 -0.00000 0.00000 -0.00004 -0.00004 -1.06559 D33 1.09617 -0.00000 0.00000 -0.00009 -0.00009 1.09607 D34 -3.02080 0.00000 0.00000 0.00019 0.00019 -3.02062 D35 -0.97270 -0.00000 0.00000 0.00016 0.00016 -0.97253 D36 1.12570 0.00000 0.00000 0.00021 0.00021 1.12591 D37 0.97799 0.00000 0.00000 0.00019 0.00019 0.97818 D38 3.02610 -0.00000 0.00000 0.00016 0.00016 3.02626 D39 -1.15869 0.00000 0.00000 0.00021 0.00021 -1.15849 D40 -0.43408 -0.00000 0.00000 0.00029 0.00029 -0.43379 D41 1.64757 -0.00000 0.00000 0.00031 0.00031 1.64788 D42 -2.57216 -0.00000 0.00000 0.00030 0.00030 -2.57186 D43 -2.58713 -0.00000 0.00000 0.00018 0.00018 -2.58696 D44 -0.50548 -0.00000 0.00000 0.00020 0.00020 -0.50528 D45 1.55797 -0.00000 0.00000 0.00019 0.00019 1.55817 D46 1.62353 0.00000 0.00000 0.00030 0.00030 1.62383 D47 -2.57800 0.00000 0.00000 0.00032 0.00032 -2.57769 D48 -0.51455 0.00000 0.00000 0.00031 0.00031 -0.51424 D49 1.18996 -0.00000 0.00000 -0.00004 -0.00004 1.18992 D50 -3.01066 -0.00000 0.00000 -0.00002 -0.00002 -3.01068 D51 -0.91502 -0.00000 0.00000 -0.00004 -0.00004 -0.91506 D52 -3.04528 0.00000 0.00000 0.00009 0.00009 -3.04519 D53 -0.96272 0.00000 0.00000 0.00011 0.00011 -0.96261 D54 1.13292 0.00000 0.00000 0.00009 0.00009 1.13301 D55 -1.00816 -0.00000 0.00000 -0.00001 -0.00001 -1.00817 D56 1.07441 -0.00000 0.00000 0.00000 0.00000 1.07441 D57 -3.11314 -0.00000 0.00000 -0.00002 -0.00002 -3.11316 D58 -1.31313 0.00000 0.00000 -0.00021 -0.00021 -1.31334 D59 3.02975 -0.00001 0.00000 -0.00027 -0.00027 3.02948 D60 0.89590 0.00000 0.00000 -0.00019 -0.00019 0.89571 D61 0.03800 -0.00000 0.00000 -0.00038 -0.00038 0.03763 D62 -2.04975 -0.00000 0.00000 -0.00039 -0.00039 -2.05014 D63 2.12062 -0.00000 0.00000 -0.00041 -0.00041 2.12021 D64 -2.02352 -0.00000 0.00000 -0.00040 -0.00040 -2.02392 D65 2.17191 0.00000 0.00000 -0.00042 -0.00042 2.17150 D66 0.05910 0.00000 0.00000 -0.00043 -0.00043 0.05867 D67 2.13370 -0.00000 0.00000 -0.00040 -0.00040 2.13330 D68 0.04595 -0.00000 0.00000 -0.00042 -0.00042 0.04553 D69 -2.06686 -0.00000 0.00000 -0.00044 -0.00044 -2.06730 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-8.083880D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.521 -DE/DX = 0.0 ! ! R2 R(1,23) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4688 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5463 -DE/DX = 0.0 ! ! R7 R(2,21) 1.4385 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4513 -DE/DX = 0.0 ! ! R9 R(3,17) 1.4559 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5345 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5228 -DE/DX = 0.0 ! ! R12 R(4,15) 1.4699 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5414 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0903 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0892 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0907 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0931 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0909 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0907 -DE/DX = 0.0 ! ! R21 R(15,16) 0.9647 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0905 -DE/DX = 0.0 ! ! R23 R(17,19) 1.0893 -DE/DX = 0.0 ! ! R24 R(17,20) 1.098 -DE/DX = 0.0 ! ! R25 R(21,22) 0.969 -DE/DX = 0.0 ! ! A1 A(2,1,23) 111.1385 -DE/DX = 0.0 ! ! A2 A(2,1,24) 110.5069 -DE/DX = 0.0 ! ! A3 A(2,1,25) 109.2528 -DE/DX = 0.0 ! ! A4 A(23,1,24) 109.3455 -DE/DX = 0.0 ! ! A5 A(23,1,25) 107.473 -DE/DX = 0.0 ! ! A6 A(24,1,25) 109.0517 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9967 -DE/DX = 0.0 ! ! A8 A(1,2,6) 113.1378 -DE/DX = 0.0 ! ! A9 A(1,2,21) 105.2595 -DE/DX = 0.0 ! ! A10 A(3,2,6) 102.1632 -DE/DX = 0.0 ! ! A11 A(3,2,21) 112.3231 -DE/DX = 0.0 ! ! A12 A(6,2,21) 111.1837 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.9713 -DE/DX = 0.0 ! ! A14 A(2,3,17) 116.806 -DE/DX = 0.0 ! ! A15 A(4,3,17) 117.6225 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.8683 -DE/DX = 0.0 ! ! A17 A(3,4,11) 113.5625 -DE/DX = 0.0 ! ! A18 A(3,4,15) 112.4832 -DE/DX = 0.0 ! ! A19 A(5,4,11) 113.9206 -DE/DX = 0.0 ! ! A20 A(5,4,15) 105.0806 -DE/DX = 0.0 ! ! A21 A(11,4,15) 108.6021 -DE/DX = 0.0 ! ! A22 A(4,5,6) 105.1487 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.3162 -DE/DX = 0.0 ! ! A24 A(4,5,10) 109.8239 -DE/DX = 0.0 ! ! A25 A(6,5,9) 111.0343 -DE/DX = 0.0 ! ! A26 A(6,5,10) 113.535 -DE/DX = 0.0 ! ! A27 A(9,5,10) 107.9218 -DE/DX = 0.0 ! ! A28 A(2,6,5) 105.7212 -DE/DX = 0.0 ! ! A29 A(2,6,7) 109.3239 -DE/DX = 0.0 ! ! A30 A(2,6,8) 110.1087 -DE/DX = 0.0 ! ! A31 A(5,6,7) 113.1512 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.8949 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.6323 -DE/DX = 0.0 ! ! A34 A(4,11,12) 111.8983 -DE/DX = 0.0 ! ! A35 A(4,11,13) 109.4626 -DE/DX = 0.0 ! ! A36 A(4,11,14) 110.4545 -DE/DX = 0.0 ! ! A37 A(12,11,13) 107.7075 -DE/DX = 0.0 ! ! A38 A(12,11,14) 108.1968 -DE/DX = 0.0 ! ! A39 A(13,11,14) 109.0394 -DE/DX = 0.0 ! ! A40 A(4,15,16) 108.6522 -DE/DX = 0.0 ! ! A41 A(3,17,18) 109.8283 -DE/DX = 0.0 ! ! A42 A(3,17,19) 109.5341 -DE/DX = 0.0 ! ! A43 A(3,17,20) 113.7157 -DE/DX = 0.0 ! ! A44 A(18,17,19) 107.0896 -DE/DX = 0.0 ! ! A45 A(18,17,20) 108.9871 -DE/DX = 0.0 ! ! A46 A(19,17,20) 107.4535 -DE/DX = 0.0 ! ! A47 A(2,21,22) 106.7803 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) -68.4938 -DE/DX = 0.0 ! ! D2 D(23,1,2,6) 176.0218 -DE/DX = 0.0 ! ! D3 D(23,1,2,21) 54.4272 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 53.0938 -DE/DX = 0.0 ! ! D5 D(24,1,2,6) -62.3905 -DE/DX = 0.0 ! ! D6 D(24,1,2,21) 176.0149 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) 173.0797 -DE/DX = 0.0 ! ! D8 D(25,1,2,6) 57.5954 -DE/DX = 0.0 ! ! D9 D(25,1,2,21) -63.9992 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -160.6809 -DE/DX = 0.0 ! ! D11 D(1,2,3,17) 64.0841 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -38.8006 -DE/DX = 0.0 ! ! D13 D(6,2,3,17) -174.0356 -DE/DX = 0.0 ! ! D14 D(21,2,3,4) 80.4155 -DE/DX = 0.0 ! ! D15 D(21,2,3,17) -54.8195 -DE/DX = 0.0 ! ! D16 D(1,2,6,5) 142.7495 -DE/DX = 0.0 ! ! D17 D(1,2,6,7) -95.1418 -DE/DX = 0.0 ! ! D18 D(1,2,6,8) 22.9064 -DE/DX = 0.0 ! ! D19 D(3,2,6,5) 20.966 -DE/DX = 0.0 ! ! D20 D(3,2,6,7) 143.0748 -DE/DX = 0.0 ! ! D21 D(3,2,6,8) -98.8771 -DE/DX = 0.0 ! ! D22 D(21,2,6,5) -99.0499 -DE/DX = 0.0 ! ! D23 D(21,2,6,7) 23.0589 -DE/DX = 0.0 ! ! D24 D(21,2,6,8) 141.107 -DE/DX = 0.0 ! ! D25 D(1,2,21,22) -174.8467 -DE/DX = 0.0 ! ! D26 D(3,2,21,22) -51.4949 -DE/DX = 0.0 ! ! D27 D(6,2,21,22) 62.296 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 40.5336 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 164.1327 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -72.0098 -DE/DX = 0.0 ! ! D31 D(17,3,4,5) 175.3491 -DE/DX = 0.0 ! ! D32 D(17,3,4,11) -61.0518 -DE/DX = 0.0 ! ! D33 D(17,3,4,15) 62.8057 -DE/DX = 0.0 ! ! D34 D(2,3,17,18) -173.0794 -DE/DX = 0.0 ! ! D35 D(2,3,17,19) -55.7313 -DE/DX = 0.0 ! ! D36 D(2,3,17,20) 64.4979 -DE/DX = 0.0 ! ! D37 D(4,3,17,18) 56.0345 -DE/DX = 0.0 ! ! D38 D(4,3,17,19) 173.3826 -DE/DX = 0.0 ! ! D39 D(4,3,17,20) -66.3882 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -24.871 -DE/DX = 0.0 ! ! D41 D(3,4,5,9) 94.3988 -DE/DX = 0.0 ! ! D42 D(3,4,5,10) -147.3738 -DE/DX = 0.0 ! ! D43 D(11,4,5,6) -148.2319 -DE/DX = 0.0 ! ! D44 D(11,4,5,9) -28.962 -DE/DX = 0.0 ! ! D45 D(11,4,5,10) 89.2654 -DE/DX = 0.0 ! ! D46 D(15,4,5,6) 93.0214 -DE/DX = 0.0 ! ! D47 D(15,4,5,9) -147.7087 -DE/DX = 0.0 ! ! D48 D(15,4,5,10) -29.4813 -DE/DX = 0.0 ! ! D49 D(3,4,11,12) 68.1796 -DE/DX = 0.0 ! ! D50 D(3,4,11,13) -172.4979 -DE/DX = 0.0 ! ! D51 D(3,4,11,14) -52.4268 -DE/DX = 0.0 ! ! D52 D(5,4,11,12) -174.482 -DE/DX = 0.0 ! ! D53 D(5,4,11,13) -55.1595 -DE/DX = 0.0 ! ! D54 D(5,4,11,14) 64.9116 -DE/DX = 0.0 ! ! D55 D(15,4,11,12) -57.7633 -DE/DX = 0.0 ! ! D56 D(15,4,11,13) 61.5591 -DE/DX = 0.0 ! ! D57 D(15,4,11,14) -178.3697 -DE/DX = 0.0 ! ! D58 D(3,4,15,16) -75.2371 -DE/DX = 0.0 ! ! D59 D(5,4,15,16) 173.5921 -DE/DX = 0.0 ! ! D60 D(11,4,15,16) 51.3313 -DE/DX = 0.0 ! ! D61 D(4,5,6,2) 2.1774 -DE/DX = 0.0 ! ! D62 D(4,5,6,7) -117.442 -DE/DX = 0.0 ! ! D63 D(4,5,6,8) 121.5026 -DE/DX = 0.0 ! ! D64 D(9,5,6,2) -115.9391 -DE/DX = 0.0 ! ! D65 D(9,5,6,7) 124.4415 -DE/DX = 0.0 ! ! D66 D(9,5,6,8) 3.3862 -DE/DX = 0.0 ! ! D67 D(10,5,6,2) 122.2521 -DE/DX = 0.0 ! ! D68 D(10,5,6,7) 2.6327 -DE/DX = 0.0 ! ! D69 D(10,5,6,8) -118.4226 -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 0.953854D+00 0.242445D+01 0.808711D+01 x 0.870587D+00 0.221281D+01 0.738114D+01 y -0.303710D+00 -0.771955D+00 -0.257496D+01 z 0.244286D+00 0.620914D+00 0.207115D+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 0.986481D+02 0.146181D+02 0.162649D+02 aniso 0.157750D+02 0.233762D+01 0.260095D+01 xx 0.980325D+02 0.145269D+02 0.161634D+02 yx 0.353764D+01 0.524224D+00 0.583277D+00 yy 0.957765D+02 0.141926D+02 0.157914D+02 zx 0.677646D+01 0.100417D+01 0.111729D+01 zy -0.375800D+01 -0.556878D+00 -0.619611D+00 zz 0.102135D+03 0.151349D+02 0.168398D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02246357 -0.02684670 -0.03991483 6 -2.63313812 0.90174365 0.72426626 7 -2.70971943 1.91855084 3.30584959 6 -5.32377956 1.92464093 4.13573917 6 -6.33113378 -0.59587444 3.11547915 6 -4.62221199 -1.23556863 0.84510202 1 -5.64434513 -1.31648058 -0.93969858 1 -3.69196151 -3.05485490 1.11482836 1 -6.18038701 -2.03420131 4.58295585 1 -8.31927931 -0.40339962 2.61915201 6 -5.62691171 2.23673527 6.98038578 1 -5.05948832 4.11918050 7.61365828 1 -7.60599145 1.97273960 7.49329360 1 -4.48125773 0.84764080 7.98355170 8 -6.83746349 3.87583102 2.86398613 1 -6.41437025 5.49920548 3.57757645 6 -1.21030126 4.17258506 3.79657643 1 -1.23644317 4.60453945 5.81128129 1 0.75064076 3.82099615 3.27870447 1 -1.84328687 5.84240729 2.73983845 8 -3.30398056 2.76370245 -1.13911256 1 -4.89489840 3.49658178 -0.60524762 1 1.29743260 1.54357576 -0.23408732 1 0.70481076 -1.36181359 1.35140723 1 -0.14366448 -0.96391340 -1.87257048 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.953854D+00 0.242445D+01 0.808711D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.953854D+00 0.242445D+01 0.808711D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.986481D+02 0.146181D+02 0.162649D+02 aniso 0.157750D+02 0.233762D+01 0.260095D+01 xx 0.993015D+02 0.147150D+02 0.163726D+02 yx 0.178470D+01 0.264465D+00 0.294257D+00 yy 0.968451D+02 0.143510D+02 0.159676D+02 zx -0.680041D+01 -0.100772D+01 -0.112124D+01 zy 0.556957D+01 0.825325D+00 0.918298D+00 zz 0.997976D+02 0.147885D+02 0.164544D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C7H15N1O2\BESSELMAN\03- Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H15O2N cis 1,2,5-trimethylpyrrolidine-2,5-diol\\0,1 \C,-0.0265687624,-0.0090848993,0.0009166145\C,-0.0091097623,-0.0057360 485,1.521851994\N,1.3485866737,0.0445557246,2.0800315266\C,1.284237776 8,-0.4123472852,3.456073446\C,0.3033409904,-1.5899186631,3.3796511481\ 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IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 1 hours 51 minutes 11.9 seconds. Elapsed time: 0 days 1 hours 51 minutes 43.8 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 17:15:54 2024.