Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417777/Gau-29299.inp" -scrdir="/scratch/webmo-13362/417777/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29300. 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 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C9H13N (R)-ethylmethylphenylamine --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 3 B8 4 A7 5 D6 0 C 2 B9 1 A8 3 D7 0 C 10 B10 2 A9 1 D8 0 C 11 B11 10 A10 2 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 13 A17 14 D16 0 H 11 B19 12 A18 13 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.52 B2 1.52 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.37791 B10 1.34452 B11 1.34221 B12 1.34165 B13 1.34165 B14 1.34452 B15 1.10381 B16 1.10393 B17 1.10389 B18 1.10393 B19 1.10381 B20 1.09 B21 1.09 B22 1.09 A1 112.02273 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 114.54687 A9 120.7028 A10 120.86972 A11 119.99966 A12 119.66759 A13 118.59319 A14 119.80266 A15 120.04537 A16 120.16618 A17 119.95496 A18 119.32762 A19 109.47122 A20 109.47122 A21 109.47122 D1 128.96363 D2 180. D3 -60. D4 60. D5 60. D6 -60. D7 -132.64056 D8 155.5152 D9 -179.84445 D10 0.09728 D11 0.05153 D12 -0.24124 D13 -179.79517 D14 179.93641 D15 179.97814 D16 -179.91481 D17 -179.93896 D18 -180. D19 -60. D20 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,21) 1.09 estimate D2E/DX2 ! ! R3 R(1,22) 1.09 estimate D2E/DX2 ! ! R4 R(1,23) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,10) 1.3779 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,8) 1.09 estimate D2E/DX2 ! ! R9 R(3,9) 1.09 estimate D2E/DX2 ! ! R10 R(4,5) 1.09 estimate D2E/DX2 ! ! R11 R(4,6) 1.09 estimate D2E/DX2 ! ! R12 R(4,7) 1.09 estimate D2E/DX2 ! ! R13 R(10,11) 1.3445 estimate D2E/DX2 ! ! R14 R(10,15) 1.3445 estimate D2E/DX2 ! ! R15 R(11,12) 1.3422 estimate D2E/DX2 ! ! R16 R(11,20) 1.1038 estimate D2E/DX2 ! ! R17 R(12,13) 1.3416 estimate D2E/DX2 ! ! R18 R(12,19) 1.1039 estimate D2E/DX2 ! ! R19 R(13,14) 1.3416 estimate D2E/DX2 ! ! R20 R(13,18) 1.1039 estimate D2E/DX2 ! ! R21 R(14,15) 1.3422 estimate D2E/DX2 ! ! R22 R(14,17) 1.1039 estimate D2E/DX2 ! ! R23 R(15,16) 1.1038 estimate D2E/DX2 ! ! A1 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A4 A(21,1,22) 109.4712 estimate D2E/DX2 ! ! A5 A(21,1,23) 109.4712 estimate D2E/DX2 ! ! A6 A(22,1,23) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.0227 estimate D2E/DX2 ! ! A8 A(1,2,10) 114.5469 estimate D2E/DX2 ! ! A9 A(3,2,10) 114.5469 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A17 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A18 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A19 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A20 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A21 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(2,10,11) 120.7028 estimate D2E/DX2 ! ! A23 A(2,10,15) 120.7028 estimate D2E/DX2 ! ! A24 A(11,10,15) 118.5932 estimate D2E/DX2 ! ! A25 A(10,11,12) 120.8697 estimate D2E/DX2 ! ! A26 A(10,11,20) 119.8027 estimate D2E/DX2 ! ! A27 A(12,11,20) 119.3276 estimate D2E/DX2 ! ! A28 A(11,12,13) 119.9997 estimate D2E/DX2 ! ! A29 A(11,12,19) 120.0454 estimate D2E/DX2 ! ! A30 A(13,12,19) 119.955 estimate D2E/DX2 ! ! A31 A(12,13,14) 119.6676 estimate D2E/DX2 ! ! A32 A(12,13,18) 120.1662 estimate D2E/DX2 ! ! A33 A(14,13,18) 120.1662 estimate D2E/DX2 ! ! A34 A(13,14,15) 119.9997 estimate D2E/DX2 ! ! A35 A(13,14,17) 119.955 estimate D2E/DX2 ! ! A36 A(15,14,17) 120.0454 estimate D2E/DX2 ! ! A37 A(10,15,14) 120.8697 estimate D2E/DX2 ! ! A38 A(10,15,16) 119.8027 estimate D2E/DX2 ! ! A39 A(14,15,16) 119.3276 estimate D2E/DX2 ! ! D1 D(21,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(21,1,2,10) 47.3594 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(22,1,2,10) 167.3594 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(23,1,2,10) -72.6406 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 128.9636 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -111.0364 estimate D2E/DX2 ! ! D9 D(1,2,3,9) 8.9636 estimate D2E/DX2 ! ! D10 D(10,2,3,4) -98.3958 estimate D2E/DX2 ! ! D11 D(10,2,3,8) 21.6042 estimate D2E/DX2 ! ! D12 D(10,2,3,9) 141.6042 estimate D2E/DX2 ! ! D13 D(1,2,10,11) 155.5152 estimate D2E/DX2 ! ! D14 D(1,2,10,15) -24.0796 estimate D2E/DX2 ! ! D15 D(3,2,10,11) 24.0796 estimate D2E/DX2 ! ! D16 D(3,2,10,15) -155.5152 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D19 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D20 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D21 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D22 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D24 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D25 D(9,3,4,7) 180.0 estimate D2E/DX2 ! ! D26 D(2,10,11,12) -179.8444 estimate D2E/DX2 ! ! D27 D(2,10,11,20) 0.192 estimate D2E/DX2 ! ! D28 D(15,10,11,12) -0.2412 estimate D2E/DX2 ! ! D29 D(15,10,11,20) 179.7952 estimate D2E/DX2 ! ! D30 D(2,10,15,14) 179.8444 estimate D2E/DX2 ! ! D31 D(2,10,15,16) -0.192 estimate D2E/DX2 ! ! D32 D(11,10,15,14) 0.2412 estimate D2E/DX2 ! ! D33 D(11,10,15,16) -179.7952 estimate D2E/DX2 ! ! D34 D(10,11,12,13) 0.0973 estimate D2E/DX2 ! ! D35 D(10,11,12,19) -179.9364 estimate D2E/DX2 ! ! D36 D(20,11,12,13) -179.939 estimate D2E/DX2 ! ! D37 D(20,11,12,19) 0.0273 estimate D2E/DX2 ! ! D38 D(11,12,13,14) 0.0515 estimate D2E/DX2 ! ! D39 D(11,12,13,18) 179.9781 estimate D2E/DX2 ! ! D40 D(19,12,13,14) -179.9148 estimate D2E/DX2 ! ! D41 D(19,12,13,18) 0.0118 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -0.0515 estimate D2E/DX2 ! ! D43 D(12,13,14,17) 179.9148 estimate D2E/DX2 ! ! D44 D(18,13,14,15) -179.9781 estimate D2E/DX2 ! ! D45 D(18,13,14,17) -0.0118 estimate D2E/DX2 ! ! D46 D(13,14,15,10) -0.0973 estimate D2E/DX2 ! ! D47 D(13,14,15,16) 179.939 estimate D2E/DX2 ! ! D48 D(17,14,15,10) 179.9364 estimate D2E/DX2 ! ! D49 D(17,14,15,16) -0.0273 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= 121 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.520000 3 6 0 1.409093 0.000000 2.089961 4 6 0 1.542616 1.128938 3.128841 5 1 0 2.553084 1.128938 3.537563 6 1 0 1.344117 2.088109 2.650626 7 1 0 0.825152 0.968821 3.933644 8 1 0 1.607592 -0.959171 2.568176 9 1 0 2.126557 0.160117 1.285158 10 6 0 -0.849035 -0.922008 2.092436 11 6 0 -0.623502 -1.384401 3.334638 12 6 0 -1.446609 -2.284848 3.894298 13 6 0 -2.509889 -2.736754 3.212217 14 6 0 -2.743499 -2.284848 1.970757 15 6 0 -1.916030 -1.384401 1.417566 16 1 0 -2.118162 -1.020902 0.395112 17 1 0 -3.616191 -2.654525 1.404711 18 1 0 -3.188442 -3.477591 3.669711 19 1 0 -1.249102 -2.654525 4.915567 20 1 0 0.248554 -1.020902 3.905415 21 1 0 -1.027662 0.000000 -0.363333 22 1 0 0.513831 0.889981 -0.363333 23 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 C 2.520611 1.520000 0.000000 4 C 3.666580 2.498506 1.540000 0.000000 5 H 4.506339 3.444314 2.163046 1.090000 0.000000 6 H 3.632171 2.728583 2.163046 1.090000 1.779963 7 H 4.134373 2.728583 2.163046 1.090000 1.779963 8 H 3.178032 2.145468 1.090000 2.163046 2.488748 9 H 2.489882 2.145468 1.090000 2.163046 2.488748 10 C 2.439108 1.377912 2.439108 3.316701 4.227196 11 C 3.664032 2.366058 2.756307 3.324349 4.055706 12 C 4.741177 3.598680 4.078137 4.601666 5.270554 13 C 4.909960 4.080804 4.909960 5.601190 6.378332 14 C 4.078137 3.598680 4.741177 5.600524 6.493274 15 C 2.756307 2.366058 3.664032 4.605168 5.548355 16 H 2.384316 2.606573 4.044290 5.049394 6.026388 17 H 4.700697 4.487386 5.724470 6.625746 7.544774 18 H 5.977172 5.184695 5.977172 6.625373 7.362248 19 H 5.724470 4.487386 4.700697 5.029978 5.538060 20 H 4.044290 2.606573 2.384316 2.626685 3.173009 21 H 1.090000 2.145468 3.457807 4.480637 5.414170 22 H 1.090000 2.145468 2.759024 3.648394 4.408247 23 H 1.090000 2.145468 2.759024 4.162897 4.842683 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 C 3.765939 3.125409 2.502544 3.267544 0.000000 11 C 4.049410 2.827554 2.397095 3.761480 1.344521 12 C 5.334569 3.968477 3.583875 5.054996 2.336907 13 C 6.200650 5.037285 4.530810 5.796728 2.702897 14 C 6.024416 5.212922 4.587627 5.492299 2.336907 15 C 4.920094 4.402543 3.731037 4.329617 1.344521 16 H 5.171138 5.014310 4.313613 4.494956 2.121644 17 H 6.974923 6.264956 5.613892 6.396535 3.336426 18 H 7.249804 5.995763 5.527907 6.867913 3.806787 19 H 5.860659 4.288979 4.067576 5.700628 3.336426 20 H 3.527138 2.071777 1.907617 3.433285 2.121644 21 H 4.366862 4.778655 4.056885 3.562620 2.629222 22 H 3.347960 4.308962 3.634477 2.418907 3.342381 23 H 4.317679 4.692129 3.129672 2.533992 2.808778 11 12 13 14 15 11 C 0.000000 12 C 1.342211 0.000000 13 C 2.324285 1.341647 0.000000 14 C 2.676819 2.319899 1.341647 0.000000 15 C 2.312097 2.676819 2.324285 1.342211 0.000000 16 H 3.317672 3.780588 3.321699 2.114536 1.103812 17 H 3.780743 3.322919 2.120789 1.103930 2.122246 18 H 3.327557 2.122983 1.103891 2.122983 3.327557 19 H 2.122246 1.103930 2.120789 3.322919 3.780743 20 H 1.103812 2.114536 3.321699 3.780588 3.317672 21 H 3.969244 4.850100 4.740399 3.689526 2.424328 22 H 4.487909 5.661297 5.922892 5.112506 3.774737 23 H 3.900380 4.890440 5.033688 4.243092 3.052913 16 17 18 19 20 16 H 0.000000 17 H 2.435592 0.000000 18 H 4.231291 2.447577 0.000000 19 H 4.884517 4.234291 2.447577 0.000000 20 H 4.233624 4.884517 4.231291 2.435592 0.000000 21 H 1.675312 4.107672 5.747004 5.912895 4.570906 22 H 3.339775 5.722464 7.003425 6.598352 4.684448 23 H 2.742219 4.826663 6.055410 5.838522 4.278986 21 22 23 21 H 0.000000 22 H 1.779963 0.000000 23 H 1.779963 1.779963 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432229 2.009867 0.172679 2 7 0 -1.151494 0.556962 -0.174673 3 6 0 -2.102022 -0.392840 0.535799 4 6 0 -2.728180 -1.355341 -0.490417 5 1 0 -3.409809 -2.036449 0.019067 6 1 0 -3.277791 -0.782645 -1.237442 7 1 0 -1.940128 -1.928178 -0.979223 8 1 0 -1.552411 -0.965535 1.282825 9 1 0 -2.890074 0.179998 1.024605 10 6 0 0.176775 0.197553 -0.102769 11 6 0 0.531291 -1.082858 0.103636 12 6 0 1.824060 -1.436192 0.177343 13 6 0 2.782177 -0.506192 0.046462 14 6 0 2.440519 0.775192 -0.156863 15 6 0 1.145677 1.121088 -0.229446 16 1 0 0.877108 2.178690 -0.396028 17 1 0 3.224969 1.544519 -0.263805 18 1 0 3.846257 -0.793676 0.106979 19 1 0 2.099805 -2.491709 0.346189 20 1 0 -0.247879 -1.856902 0.213870 21 1 0 -0.729334 2.652532 -0.357436 22 1 0 -2.450349 2.263793 -0.122369 23 1 0 -1.318320 2.155163 1.246929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5094275 1.0084500 0.7537790 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 524.7694114718 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 3.02D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.495082848 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0077 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33803 -10.21367 -10.21034 -10.19823 -10.17374 Alpha occ. eigenvalues -- -10.16732 -10.16708 -10.16045 -10.16028 -10.15728 Alpha occ. eigenvalues -- -0.93376 -0.85329 -0.76200 -0.74545 -0.73054 Alpha occ. eigenvalues -- -0.67442 -0.62328 -0.59532 -0.56647 -0.52769 Alpha occ. eigenvalues -- -0.47565 -0.46100 -0.44810 -0.44111 -0.42930 Alpha occ. eigenvalues -- -0.42160 -0.40285 -0.38766 -0.38100 -0.37134 Alpha occ. eigenvalues -- -0.36059 -0.35130 -0.33862 -0.31690 -0.28322 Alpha occ. eigenvalues -- -0.24551 -0.19087 Alpha virt. eigenvalues -- 0.02021 0.03799 0.08249 0.10825 0.11426 Alpha virt. eigenvalues -- 0.12921 0.13949 0.15649 0.16341 0.16515 Alpha virt. eigenvalues -- 0.17683 0.17832 0.18522 0.19181 0.21411 Alpha virt. eigenvalues -- 0.22178 0.23097 0.23229 0.27117 0.30947 Alpha virt. eigenvalues -- 0.33947 0.37692 0.38957 0.40164 0.47636 Alpha virt. eigenvalues -- 0.50315 0.52154 0.52747 0.55001 0.56248 Alpha virt. eigenvalues -- 0.57802 0.58648 0.60056 0.60175 0.61846 Alpha virt. eigenvalues -- 0.62685 0.62977 0.64055 0.64164 0.64546 Alpha virt. eigenvalues -- 0.65969 0.67089 0.69024 0.72034 0.74480 Alpha virt. eigenvalues -- 0.77634 0.79574 0.80510 0.83412 0.83731 Alpha virt. eigenvalues -- 0.85754 0.86509 0.87766 0.89018 0.90325 Alpha virt. eigenvalues -- 0.90799 0.91728 0.93659 0.95574 0.97502 Alpha virt. eigenvalues -- 0.99194 0.99998 1.00746 1.02968 1.05048 Alpha virt. eigenvalues -- 1.06595 1.11164 1.11623 1.14841 1.20270 Alpha virt. eigenvalues -- 1.22186 1.24548 1.26925 1.29767 1.34767 Alpha virt. eigenvalues -- 1.37035 1.43586 1.45072 1.47869 1.51177 Alpha virt. eigenvalues -- 1.52992 1.53447 1.56229 1.58461 1.65535 Alpha virt. eigenvalues -- 1.72315 1.81510 1.83124 1.85072 1.87468 Alpha virt. eigenvalues -- 1.89986 1.93616 1.94588 1.95187 1.98812 Alpha virt. eigenvalues -- 1.99988 2.00668 2.03393 2.07019 2.09374 Alpha virt. eigenvalues -- 2.15566 2.18925 2.20207 2.22132 2.23670 Alpha virt. eigenvalues -- 2.25296 2.27030 2.30381 2.31248 2.33510 Alpha virt. eigenvalues -- 2.35999 2.37782 2.39086 2.43436 2.46384 Alpha virt. eigenvalues -- 2.57902 2.63689 2.63898 2.65160 2.68387 Alpha virt. eigenvalues -- 2.70024 2.80892 2.82388 2.85397 2.85652 Alpha virt. eigenvalues -- 2.95127 2.99219 3.24373 3.59384 4.06442 Alpha virt. eigenvalues -- 4.14563 4.14800 4.19626 4.22586 4.36034 Alpha virt. eigenvalues -- 4.38247 4.40795 4.47201 4.77453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008981 0.299548 -0.042662 0.003689 -0.000196 0.000215 2 N 0.299548 7.031241 0.284756 -0.054889 0.004625 0.000297 3 C -0.042662 0.284756 4.961810 0.373914 -0.031149 -0.031894 4 C 0.003689 -0.054889 0.373914 5.108512 0.352343 0.374957 5 H -0.000196 0.004625 -0.031149 0.352343 0.591403 -0.027433 6 H 0.000215 0.000297 -0.031894 0.374957 -0.027433 0.553541 7 H 0.000049 -0.002745 -0.037281 0.381342 -0.028689 -0.026488 8 H 0.000497 -0.042176 0.358861 -0.053654 0.001863 0.005331 9 H -0.005330 -0.034540 0.371759 -0.042929 -0.000577 -0.003587 10 C -0.045024 0.300701 -0.044882 -0.005801 0.000177 0.000624 11 C 0.006798 -0.087268 -0.011530 -0.002956 -0.000254 -0.000034 12 C -0.000135 0.006688 0.000537 0.000382 -0.000014 -0.000006 13 C -0.000034 0.000785 0.000010 -0.000005 0.000000 0.000000 14 C 0.001112 0.006898 -0.000099 0.000004 -0.000000 -0.000000 15 C -0.017539 -0.077933 0.005218 -0.000417 0.000010 0.000006 16 H -0.002780 -0.013394 -0.000077 -0.000006 0.000000 0.000001 17 H 0.000011 -0.000161 0.000003 -0.000000 0.000000 0.000000 18 H -0.000000 0.000008 -0.000000 0.000000 -0.000000 -0.000000 19 H 0.000003 -0.000167 0.000002 0.000001 -0.000000 0.000000 20 H 0.000055 -0.014167 0.004612 -0.003491 0.000589 -0.000219 21 H 0.377502 -0.027161 0.004970 -0.000182 0.000002 -0.000046 22 H 0.375253 -0.035182 -0.001607 0.000451 -0.000052 0.000216 23 H 0.361815 -0.046681 -0.007895 -0.000337 0.000032 0.000052 7 8 9 10 11 12 1 C 0.000049 0.000497 -0.005330 -0.045024 0.006798 -0.000135 2 N -0.002745 -0.042176 -0.034540 0.300701 -0.087268 0.006688 3 C -0.037281 0.358861 0.371759 -0.044882 -0.011530 0.000537 4 C 0.381342 -0.053654 -0.042929 -0.005801 -0.002956 0.000382 5 H -0.028689 0.001863 -0.000577 0.000177 -0.000254 -0.000014 6 H -0.026488 0.005331 -0.003587 0.000624 -0.000034 -0.000006 7 H 0.547190 -0.006430 0.004885 -0.000112 0.001729 0.000080 8 H -0.006430 0.600267 -0.027642 -0.003383 0.010517 -0.000178 9 H 0.004885 -0.027642 0.586512 0.003831 0.000516 -0.000028 10 C -0.000112 -0.003383 0.003831 4.459633 0.546625 -0.007539 11 C 0.001729 0.010517 0.000516 0.546625 5.032859 0.548658 12 C 0.000080 -0.000178 -0.000028 -0.007539 0.548658 4.826228 13 C 0.000003 -0.000072 0.000000 -0.043311 -0.045856 0.578282 14 C 0.000001 -0.000084 0.000005 -0.005218 -0.057102 -0.023123 15 C -0.000140 0.000854 -0.000072 0.545308 -0.074054 -0.056939 16 H -0.000001 0.000047 -0.000012 -0.052504 0.007084 0.000869 17 H -0.000000 0.000000 -0.000000 0.003917 0.001360 0.005568 18 H -0.000000 0.000000 -0.000000 0.001178 0.006122 -0.046765 19 H -0.000005 0.000031 -0.000000 0.003831 -0.040164 0.351379 20 H 0.005179 -0.000073 0.000320 -0.044653 0.341993 -0.041097 21 H 0.000014 -0.000303 0.000252 -0.014170 -0.000659 0.000013 22 H -0.000005 -0.000184 0.001231 0.003325 -0.000144 0.000004 23 H -0.000008 0.002868 0.003344 0.000828 0.000502 -0.000022 13 14 15 16 17 18 1 C -0.000034 0.001112 -0.017539 -0.002780 0.000011 -0.000000 2 N 0.000785 0.006898 -0.077933 -0.013394 -0.000161 0.000008 3 C 0.000010 -0.000099 0.005218 -0.000077 0.000003 -0.000000 4 C -0.000005 0.000004 -0.000417 -0.000006 -0.000000 0.000000 5 H 0.000000 -0.000000 0.000010 0.000000 0.000000 -0.000000 6 H 0.000000 -0.000000 0.000006 0.000001 0.000000 -0.000000 7 H 0.000003 0.000001 -0.000140 -0.000001 -0.000000 -0.000000 8 H -0.000072 -0.000084 0.000854 0.000047 0.000000 0.000000 9 H 0.000000 0.000005 -0.000072 -0.000012 -0.000000 -0.000000 10 C -0.043311 -0.005218 0.545308 -0.052504 0.003917 0.001178 11 C -0.045856 -0.057102 -0.074054 0.007084 0.001360 0.006122 12 C 0.578282 -0.023123 -0.056939 0.000869 0.005568 -0.046765 13 C 4.834340 0.577022 -0.046336 0.005746 -0.044793 0.354374 14 C 0.577022 4.818465 0.547155 -0.038147 0.352097 -0.046236 15 C -0.046336 0.547155 5.045892 0.343479 -0.041125 0.006220 16 H 0.005746 -0.038147 0.343479 0.642681 -0.007774 -0.000247 17 H -0.044793 0.352097 -0.041125 -0.007774 0.621848 -0.007573 18 H 0.354374 -0.046236 0.006220 -0.000247 -0.007573 0.631859 19 H -0.044571 0.005509 0.001434 0.000026 -0.000256 -0.007596 20 H 0.005375 0.000893 0.006716 -0.000261 0.000026 -0.000239 21 H -0.000024 0.001264 0.002000 0.000646 0.000017 0.000000 22 H 0.000001 -0.000017 0.000625 -0.000044 -0.000000 -0.000000 23 H -0.000011 -0.000254 0.004264 0.001406 -0.000002 0.000000 19 20 21 22 23 1 C 0.000003 0.000055 0.377502 0.375253 0.361815 2 N -0.000167 -0.014167 -0.027161 -0.035182 -0.046681 3 C 0.000002 0.004612 0.004970 -0.001607 -0.007895 4 C 0.000001 -0.003491 -0.000182 0.000451 -0.000337 5 H -0.000000 0.000589 0.000002 -0.000052 0.000032 6 H 0.000000 -0.000219 -0.000046 0.000216 0.000052 7 H -0.000005 0.005179 0.000014 -0.000005 -0.000008 8 H 0.000031 -0.000073 -0.000303 -0.000184 0.002868 9 H -0.000000 0.000320 0.000252 0.001231 0.003344 10 C 0.003831 -0.044653 -0.014170 0.003325 0.000828 11 C -0.040164 0.341993 -0.000659 -0.000144 0.000502 12 C 0.351379 -0.041097 0.000013 0.000004 -0.000022 13 C -0.044571 0.005375 -0.000024 0.000001 -0.000011 14 C 0.005509 0.000893 0.001264 -0.000017 -0.000254 15 C 0.001434 0.006716 0.002000 0.000625 0.004264 16 H 0.000026 -0.000261 0.000646 -0.000044 0.001406 17 H -0.000256 0.000026 0.000017 -0.000000 -0.000002 18 H -0.007596 -0.000239 0.000000 -0.000000 0.000000 19 H 0.621157 -0.007528 0.000000 -0.000000 0.000000 20 H -0.007528 0.622399 0.000003 -0.000013 0.000001 21 H 0.000000 0.000003 0.549096 -0.024633 -0.039263 22 H -0.000000 -0.000013 -0.024633 0.562968 -0.038740 23 H 0.000000 0.000001 -0.039263 -0.038740 0.607246 Mulliken charges: 1 1 C -0.321828 2 N -0.499086 3 C -0.157377 4 C -0.430927 5 H 0.137319 6 H 0.154467 7 H 0.161434 8 H 0.153041 9 H 0.142062 10 C 0.396620 11 C -0.184743 12 C -0.142841 13 C -0.130924 14 C -0.140145 15 C -0.194626 16 H 0.113261 17 H 0.116835 18 H 0.108896 19 H 0.116913 20 H 0.123579 21 H 0.170664 22 H 0.156548 23 H 0.150854 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.156239 2 N -0.499086 3 C 0.137726 4 C 0.022294 10 C 0.396620 11 C -0.061164 12 C -0.025928 13 C -0.022028 14 C -0.023310 15 C -0.081364 Electronic spatial extent (au): = 1582.5727 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2997 Y= 0.5500 Z= 0.7825 Tot= 1.6137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3042 YY= -56.0086 ZZ= -63.9831 XY= -0.4929 XZ= -1.4779 YZ= -0.8079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7945 YY= 3.0900 ZZ= -4.8845 XY= -0.4929 XZ= -1.4779 YZ= -0.8079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8765 YYY= 5.2372 ZZZ= 1.0308 XYY= -0.4948 XXY= 2.9587 XXZ= 2.5223 XZZ= -5.9249 YZZ= 0.9657 YYZ= 0.0359 XYZ= -1.1347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1373.1537 YYYY= -591.3358 ZZZZ= -121.1578 XXXY= -8.9036 XXXZ= -4.6293 YYYX= -9.0396 YYYZ= -8.9089 ZZZX= -0.7902 ZZZY= 1.7124 XXYY= -326.8297 XXZZ= -270.9345 YYZZ= -125.9961 XXYZ= -6.6225 YYXZ= -1.6248 ZZXY= -0.0366 N-N= 5.247694114718D+02 E-N=-1.989016980885D+03 KE= 4.023787595922D+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 0.002763943 0.004712156 0.029391661 2 7 0.041068696 0.012197150 -0.035482444 3 6 -0.023567271 0.017772349 -0.000827658 4 6 0.001626096 -0.009179251 -0.008978097 5 1 0.003581456 0.002126683 0.003559258 6 1 -0.000824754 0.003236425 0.001261879 7 1 -0.000277222 0.004062103 0.002769015 8 1 0.004850679 -0.004048614 -0.004661508 9 1 -0.000134100 -0.001358677 -0.003497158 10 6 0.028261720 0.030500362 -0.022041390 11 6 0.051575983 0.015416706 0.050374856 12 6 0.011764672 -0.020429279 0.059938458 13 6 -0.046864354 -0.051824300 0.032095956 14 6 -0.051072440 -0.019416652 -0.033762518 15 6 -0.028350749 0.014202954 -0.064878107 16 1 -0.002295782 -0.008741862 0.015286494 17 1 0.008075869 0.003718336 0.004281647 18 1 0.006073211 0.006460220 -0.004065971 19 1 -0.001003663 0.003839970 -0.009069574 20 1 -0.013776351 -0.006194739 -0.003817759 21 1 0.006757459 0.005973246 -0.003145313 22 1 0.000680265 0.001895828 0.001039269 23 1 0.001086637 -0.004921114 -0.005770995 ------------------------------------------------------------------- Cartesian Forces: Max 0.064878107 RMS 0.021943535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078997236 RMS 0.017315668 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.01984 0.02115 Eigenvalues --- 0.02560 0.02827 0.02837 0.02839 0.02849 Eigenvalues --- 0.02856 0.02857 0.02859 0.02861 0.04354 Eigenvalues --- 0.05409 0.05720 0.05720 0.07239 0.07239 Eigenvalues --- 0.08667 0.12375 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18324 0.20300 Eigenvalues --- 0.21983 0.22000 0.22000 0.23479 0.24999 Eigenvalues --- 0.28519 0.30367 0.30367 0.33251 0.33251 Eigenvalues --- 0.33256 0.33264 0.33264 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.49486 0.50002 0.50276 0.56300 Eigenvalues --- 0.56532 0.56712 0.56813 RFO step: Lambda=-6.34869090D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.10627069 RMS(Int)= 0.00234254 Iteration 2 RMS(Cart)= 0.00332031 RMS(Int)= 0.00044676 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.00044672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.02151 0.00000 -0.05029 -0.05029 2.82210 R2 2.05980 -0.00532 0.00000 -0.01110 -0.01110 2.04870 R3 2.05980 0.00152 0.00000 0.00317 0.00317 2.06297 R4 2.05980 0.00645 0.00000 0.01346 0.01346 2.07326 R5 2.87238 -0.01756 0.00000 -0.04104 -0.04104 2.83134 R6 2.60388 0.05501 0.00000 0.08456 0.08456 2.68843 R7 2.91018 -0.00040 0.00000 -0.00099 -0.00099 2.90919 R8 2.05980 0.00240 0.00000 0.00501 0.00501 2.06481 R9 2.05980 0.00229 0.00000 0.00478 0.00478 2.06458 R10 2.05980 0.00465 0.00000 0.00970 0.00970 2.06951 R11 2.05980 0.00244 0.00000 0.00510 0.00510 2.06490 R12 2.05980 0.00163 0.00000 0.00340 0.00340 2.06320 R13 2.54078 0.07804 0.00000 0.10831 0.10851 2.64928 R14 2.54078 0.07900 0.00000 0.10967 0.10986 2.65064 R15 2.53641 0.05881 0.00000 0.08000 0.08000 2.61641 R16 2.08590 -0.01490 0.00000 -0.03228 -0.03228 2.05363 R17 2.53535 0.05651 0.00000 0.07546 0.07527 2.61061 R18 2.08613 -0.00986 0.00000 -0.02136 -0.02136 2.06477 R19 2.53535 0.05726 0.00000 0.07651 0.07632 2.61167 R20 2.08605 -0.00975 0.00000 -0.02114 -0.02114 2.06492 R21 2.53641 0.05869 0.00000 0.07991 0.07991 2.61632 R22 2.08613 -0.00982 0.00000 -0.02129 -0.02129 2.06483 R23 2.08590 -0.01662 0.00000 -0.03600 -0.03600 2.04990 A1 1.91063 0.00724 0.00000 0.02824 0.02791 1.93855 A2 1.91063 -0.00577 0.00000 -0.02596 -0.02580 1.88483 A3 1.91063 0.00616 0.00000 0.02705 0.02673 1.93737 A4 1.91063 -0.00415 0.00000 -0.02270 -0.02256 1.88807 A5 1.91063 -0.00286 0.00000 -0.00337 -0.00410 1.90654 A6 1.91063 -0.00063 0.00000 -0.00326 -0.00310 1.90753 A7 1.95517 -0.02373 0.00000 -0.06707 -0.06861 1.88656 A8 1.99922 0.01794 0.00000 0.07019 0.07067 2.06989 A9 1.99922 0.00916 0.00000 0.03963 0.04014 2.03936 A10 1.91063 0.00894 0.00000 0.03107 0.03078 1.94141 A11 1.91063 -0.00167 0.00000 0.00283 0.00201 1.91264 A12 1.91063 -0.00563 0.00000 -0.02828 -0.02823 1.88240 A13 1.91063 0.00143 0.00000 0.01866 0.01825 1.92889 A14 1.91063 -0.00162 0.00000 -0.00650 -0.00618 1.90445 A15 1.91063 -0.00145 0.00000 -0.01778 -0.01784 1.89279 A16 1.91063 0.00290 0.00000 0.01175 0.01164 1.92227 A17 1.91063 0.00182 0.00000 0.00622 0.00617 1.91681 A18 1.91063 0.00548 0.00000 0.02119 0.02107 1.93170 A19 1.91063 -0.00247 0.00000 -0.00975 -0.00978 1.90085 A20 1.91063 -0.00362 0.00000 -0.01238 -0.01256 1.89808 A21 1.91063 -0.00412 0.00000 -0.01703 -0.01708 1.89355 A22 2.10666 0.00168 0.00000 0.00249 0.00217 2.10883 A23 2.10666 0.01745 0.00000 0.04567 0.04533 2.15199 A24 2.06984 -0.01911 0.00000 -0.04799 -0.04768 2.02217 A25 2.10957 0.00650 0.00000 0.02145 0.02165 2.13123 A26 2.09095 0.00119 0.00000 0.00634 0.00622 2.09717 A27 2.08266 -0.00769 0.00000 -0.02779 -0.02790 2.05476 A28 2.09439 0.00550 0.00000 0.01291 0.01272 2.10711 A29 2.09519 -0.00373 0.00000 -0.01019 -0.01010 2.08509 A30 2.09361 -0.00178 0.00000 -0.00272 -0.00262 2.09098 A31 2.08859 -0.00455 0.00000 -0.02018 -0.02057 2.06802 A32 2.09730 0.00225 0.00000 0.01000 0.01019 2.10748 A33 2.09730 0.00230 0.00000 0.01019 0.01038 2.10767 A34 2.09439 0.00615 0.00000 0.01514 0.01495 2.10934 A35 2.09361 -0.00213 0.00000 -0.00392 -0.00382 2.08979 A36 2.09519 -0.00403 0.00000 -0.01122 -0.01113 2.08406 A37 2.10957 0.00551 0.00000 0.01870 0.01891 2.12848 A38 2.09095 0.00376 0.00000 0.01564 0.01554 2.10649 A39 2.08266 -0.00926 0.00000 -0.03434 -0.03445 2.04821 D1 3.14159 0.00891 0.00000 0.07864 0.07839 -3.06320 D2 0.82658 0.00164 0.00000 0.01904 0.01997 0.84655 D3 -1.04720 0.00473 0.00000 0.05223 0.05164 -0.99556 D4 2.92097 -0.00254 0.00000 -0.00737 -0.00678 2.91420 D5 1.04720 0.00420 0.00000 0.04890 0.04796 1.09516 D6 -1.26782 -0.00307 0.00000 -0.01070 -0.01046 -1.27827 D7 2.25084 -0.00782 0.00000 -0.05344 -0.05304 2.19780 D8 -1.93795 -0.00162 0.00000 -0.00982 -0.00932 -1.94727 D9 0.15644 -0.00786 0.00000 -0.04718 -0.04646 0.10998 D10 -1.71733 0.00380 0.00000 0.02132 0.02064 -1.69669 D11 0.37706 0.01000 0.00000 0.06493 0.06436 0.44142 D12 2.47146 0.00376 0.00000 0.02757 0.02722 2.49868 D13 2.71425 -0.00179 0.00000 0.02759 0.02956 2.74382 D14 -0.42027 -0.00470 0.00000 -0.00089 0.00036 -0.41990 D15 0.42027 0.00623 0.00000 0.01665 0.01539 0.43566 D16 -2.71425 0.00332 0.00000 -0.01183 -0.01381 -2.72806 D17 3.14159 0.00243 0.00000 0.01872 0.01894 -3.12266 D18 -1.04720 0.00230 0.00000 0.01778 0.01796 -1.02924 D19 1.04720 0.00173 0.00000 0.01371 0.01386 1.06106 D20 1.04720 -0.00187 0.00000 -0.01520 -0.01538 1.03182 D21 3.14159 -0.00200 0.00000 -0.01614 -0.01636 3.12523 D22 -1.04720 -0.00257 0.00000 -0.02021 -0.02045 -1.06765 D23 -1.04720 0.00002 0.00000 -0.00087 -0.00081 -1.04800 D24 1.04720 -0.00011 0.00000 -0.00181 -0.00179 1.04541 D25 3.14159 -0.00068 0.00000 -0.00588 -0.00588 3.13571 D26 -3.13888 -0.00187 0.00000 -0.01760 -0.01708 3.12722 D27 0.00335 -0.00103 0.00000 -0.00992 -0.00941 -0.00606 D28 -0.00421 0.00112 0.00000 0.01065 0.01039 0.00618 D29 3.13802 0.00196 0.00000 0.01833 0.01807 -3.12710 D30 3.13888 0.00185 0.00000 0.01776 0.01793 -3.12638 D31 -0.00335 0.00153 0.00000 0.01490 0.01497 0.01162 D32 0.00421 -0.00108 0.00000 -0.01032 -0.01011 -0.00590 D33 -3.13802 -0.00139 0.00000 -0.01318 -0.01307 3.13209 D34 0.00170 -0.00030 0.00000 -0.00301 -0.00299 -0.00129 D35 -3.14048 -0.00007 0.00000 -0.00081 -0.00086 -3.14134 D36 -3.14053 -0.00113 0.00000 -0.01064 -0.01048 3.13218 D37 0.00048 -0.00090 0.00000 -0.00844 -0.00834 -0.00787 D38 0.00090 -0.00052 0.00000 -0.00502 -0.00506 -0.00416 D39 3.14121 0.00002 0.00000 0.00021 0.00018 3.14139 D40 -3.14011 -0.00075 0.00000 -0.00721 -0.00719 3.13589 D41 0.00021 -0.00021 0.00000 -0.00199 -0.00196 -0.00175 D42 -0.00090 0.00056 0.00000 0.00536 0.00533 0.00443 D43 3.14011 0.00054 0.00000 0.00528 0.00532 -3.13776 D44 -3.14121 0.00002 0.00000 0.00013 0.00010 -3.14112 D45 -0.00021 -0.00000 0.00000 0.00005 0.00009 -0.00012 D46 -0.00170 0.00022 0.00000 0.00233 0.00243 0.00073 D47 3.14053 0.00052 0.00000 0.00516 0.00528 -3.13738 D48 3.14048 0.00024 0.00000 0.00240 0.00243 -3.14027 D49 -0.00048 0.00055 0.00000 0.00523 0.00529 0.00481 Item Value Threshold Converged? Maximum Force 0.078997 0.000450 NO RMS Force 0.017316 0.000300 NO Maximum Displacement 0.287765 0.001800 NO RMS Displacement 0.106158 0.001200 NO Predicted change in Energy=-3.478067D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112956 0.081509 0.000700 2 7 0 0.030911 -0.005581 1.489289 3 6 0 1.425506 0.036133 2.035375 4 6 0 1.579919 1.151020 3.085698 5 1 0 2.609346 1.177994 3.458356 6 1 0 1.340102 2.118253 2.637442 7 1 0 0.905981 0.983111 3.928099 8 1 0 1.678842 -0.934910 2.467554 9 1 0 2.105454 0.232089 1.202971 10 6 0 -0.857554 -0.954131 2.067941 11 6 0 -0.657436 -1.422225 3.374186 12 6 0 -1.514602 -2.332222 3.969275 13 6 0 -2.613958 -2.816713 3.287246 14 6 0 -2.841102 -2.368572 1.999770 15 6 0 -1.984791 -1.458878 1.403098 16 1 0 -2.219225 -1.142612 0.392296 17 1 0 -3.706605 -2.735644 1.442927 18 1 0 -3.290570 -3.535048 3.756499 19 1 0 -1.317586 -2.667926 4.990217 20 1 0 0.187096 -1.066433 3.958280 21 1 0 -0.875383 0.134479 -0.441692 22 1 0 0.649830 0.997168 -0.254444 23 1 0 0.649173 -0.780813 -0.414688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.493389 0.000000 3 C 2.421724 1.498281 0.000000 4 C 3.579531 2.507125 1.539479 0.000000 5 H 4.403365 3.453463 2.174902 1.095136 0.000000 6 H 3.550580 2.746436 2.169102 1.092697 1.780160 7 H 4.106852 2.773276 2.179238 1.091799 1.777664 8 H 3.093617 2.129866 1.092649 2.177841 2.512347 9 H 2.331990 2.107652 1.092531 2.159927 2.497080 10 C 2.507573 1.422657 2.488784 3.377686 4.301000 11 C 3.772946 2.456326 2.873651 3.422071 4.176133 12 C 4.921852 3.735264 4.241852 4.742335 5.439632 13 C 5.161118 4.257986 5.101293 5.776862 6.577984 14 C 4.327313 3.754034 4.897736 5.754319 6.664307 15 C 2.956359 2.486474 3.776898 4.727565 5.681837 16 H 2.662872 2.749426 4.168119 5.191210 6.172604 17 H 4.960385 4.628652 5.862791 6.764037 7.698686 18 H 6.226516 5.350665 6.160923 6.791971 7.557160 19 H 5.873765 4.600328 4.854645 5.158204 5.706005 20 H 4.121372 2.691787 2.539070 2.760155 3.339861 21 H 1.084127 2.137679 3.382252 4.416373 5.333164 22 H 1.091679 2.104559 2.601640 3.470632 4.202058 23 H 1.097121 2.146709 2.696832 4.104993 4.762318 6 7 8 9 10 6 H 0.000000 7 H 1.772796 0.000000 8 H 3.076591 2.531662 0.000000 9 H 2.490198 3.070683 1.772866 0.000000 10 C 3.820152 3.212966 2.567754 3.306767 0.000000 11 C 4.131336 2.921770 2.552969 3.883876 1.401940 12 C 5.452508 4.105162 3.795488 5.228091 2.438425 13 C 6.356943 5.219131 4.758278 5.992683 2.835644 14 C 6.166092 5.384503 4.764882 5.645064 2.437161 15 C 5.037299 4.549231 3.850950 4.430522 1.402658 16 H 5.323789 5.175666 4.420946 4.609755 2.167363 17 H 7.103269 6.425043 5.770229 6.530318 3.417825 18 H 7.392917 6.168813 5.754750 7.058959 3.928349 19 H 5.958722 4.404818 4.283194 5.871160 3.418833 20 H 3.635418 2.172174 2.113024 3.599721 2.162703 21 H 4.280747 4.794634 4.016388 3.405853 2.735626 22 H 3.177469 4.190403 3.493002 2.197327 3.387218 23 H 4.265848 4.694377 3.064520 2.400738 2.909246 11 12 13 14 15 11 C 0.000000 12 C 1.384543 0.000000 13 C 2.404191 1.381478 0.000000 14 C 2.748270 2.374842 1.382034 0.000000 15 C 2.376637 2.751195 2.406155 1.384496 0.000000 16 H 3.377727 3.834899 3.367368 2.115108 1.084761 17 H 3.840868 3.368986 2.145218 1.092663 2.143913 18 H 3.397584 2.155488 1.092706 2.156104 3.399122 19 H 2.144557 1.092627 2.145420 3.369493 3.843746 20 H 1.086732 2.120876 3.370411 3.834228 3.376397 21 H 4.126955 5.094100 5.063315 4.011241 2.678213 22 H 4.552951 5.797362 6.143417 5.347550 3.964951 23 H 4.058842 5.129125 5.338280 4.531292 3.271374 16 17 18 19 20 16 H 0.000000 17 H 2.419479 0.000000 18 H 4.264903 2.482890 0.000000 19 H 4.927516 4.277296 2.483270 0.000000 20 H 4.302607 4.926883 4.269535 2.427702 0.000000 21 H 2.032833 4.450305 6.076460 6.128185 4.683034 22 H 3.637087 5.982765 7.221869 6.694035 4.713769 23 H 3.001638 5.122978 6.364447 6.053291 4.406580 21 22 23 21 H 0.000000 22 H 1.762262 0.000000 23 H 1.778415 1.785188 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645649 1.935878 0.154530 2 7 0 -1.211452 0.541532 -0.157693 3 6 0 -2.158161 -0.402913 0.518038 4 6 0 -2.755037 -1.406782 -0.484947 5 1 0 -3.457938 -2.075118 0.023560 6 1 0 -3.285370 -0.870090 -1.275324 7 1 0 -1.967579 -2.008455 -0.943123 8 1 0 -1.638900 -0.928590 1.322969 9 1 0 -2.965724 0.188482 0.955896 10 6 0 0.173822 0.226589 -0.081653 11 6 0 0.600688 -1.095130 0.108818 12 6 0 1.941772 -1.433810 0.170029 13 6 0 2.920482 -0.467236 0.042187 14 6 0 2.530364 0.844132 -0.153106 15 6 0 1.189769 1.184568 -0.214241 16 1 0 0.947739 2.229930 -0.373443 17 1 0 3.287536 1.624571 -0.260429 18 1 0 3.978989 -0.734115 0.090629 19 1 0 2.226106 -2.478115 0.319747 20 1 0 -0.127921 -1.895509 0.206330 21 1 0 -1.038853 2.661037 -0.375823 22 1 0 -2.679549 2.049341 -0.177046 23 1 0 -1.586679 2.134134 1.231977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5033404 0.9306181 0.7076373 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.0537524488 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.11D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000886 0.001570 -0.013734 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.522901858 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0098 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 -0.006080743 -0.002344197 0.018902495 2 7 0.012724975 -0.007903633 -0.014209500 3 6 -0.016292664 0.009554143 0.008300070 4 6 0.001893556 -0.005996140 -0.005114460 5 1 0.000820183 0.000955788 0.001153779 6 1 -0.000375993 0.001551993 0.000627666 7 1 -0.000352232 0.001711024 0.001397509 8 1 0.003376318 -0.002682230 -0.000780426 9 1 0.000905985 -0.001773871 0.000387930 10 6 0.008165165 0.005892878 -0.005567426 11 6 0.012238501 0.005051006 0.009183358 12 6 0.002885229 -0.002504737 0.010965189 13 6 -0.011027937 -0.011773776 0.007561928 14 6 -0.009117428 -0.002670422 -0.006251760 15 6 -0.001709565 0.006394045 -0.014374867 16 1 0.001446886 0.000627396 -0.000459652 17 1 0.003225835 0.001883321 0.000679950 18 1 0.002530033 0.002622355 -0.001812478 19 1 0.000451401 0.001796938 -0.003236733 20 1 -0.001683406 -0.000499803 -0.001126433 21 1 -0.003980773 0.001090080 -0.002052349 22 1 -0.000124462 0.000499149 -0.000787202 23 1 0.000081135 -0.001481307 -0.003386589 ------------------------------------------------------------------- Cartesian Forces: Max 0.018902495 RMS 0.006212871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013878792 RMS 0.003932325 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.78D-02 DEPred=-3.48D-02 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0268D+00 Trust test= 8.00D-01 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00237 0.01976 0.01985 Eigenvalues --- 0.02560 0.02827 0.02836 0.02840 0.02849 Eigenvalues --- 0.02856 0.02857 0.02859 0.02861 0.04133 Eigenvalues --- 0.05310 0.05543 0.05620 0.06944 0.07320 Eigenvalues --- 0.09028 0.12602 0.15883 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16128 0.18331 0.21770 Eigenvalues --- 0.21991 0.21999 0.22382 0.24400 0.25756 Eigenvalues --- 0.28491 0.29633 0.30393 0.33120 0.33251 Eigenvalues --- 0.33254 0.33263 0.33542 0.34733 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34949 0.49606 0.50163 0.50802 0.56260 Eigenvalues --- 0.56650 0.56813 0.63095 RFO step: Lambda=-7.43894806D-03 EMin= 2.29978466D-03 Quartic linear search produced a step of 0.08844. Iteration 1 RMS(Cart)= 0.06591796 RMS(Int)= 0.00212845 Iteration 2 RMS(Cart)= 0.00386447 RMS(Int)= 0.00059726 Iteration 3 RMS(Cart)= 0.00000838 RMS(Int)= 0.00059724 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82210 -0.01332 -0.00445 -0.04595 -0.05040 2.77170 R2 2.04870 0.00452 -0.00098 0.01387 0.01289 2.06160 R3 2.06297 0.00054 0.00028 0.00162 0.00190 2.06488 R4 2.07326 0.00249 0.00119 0.00746 0.00865 2.08191 R5 2.83134 -0.00706 -0.00363 -0.02424 -0.02787 2.80348 R6 2.68843 -0.01098 0.00748 -0.02444 -0.01696 2.67147 R7 2.90919 -0.00241 -0.00009 -0.00891 -0.00899 2.90020 R8 2.06481 0.00286 0.00044 0.00866 0.00911 2.07391 R9 2.06458 -0.00005 0.00042 -0.00019 0.00023 2.06481 R10 2.06951 0.00119 0.00086 0.00353 0.00439 2.07390 R11 2.06490 0.00120 0.00045 0.00361 0.00406 2.06896 R12 2.06320 0.00103 0.00030 0.00312 0.00342 2.06662 R13 2.64928 0.00964 0.00960 0.01710 0.02674 2.67602 R14 2.65064 0.00664 0.00972 0.01123 0.02098 2.67162 R15 2.61641 0.00865 0.00707 0.01573 0.02281 2.63922 R16 2.05363 -0.00208 -0.00285 -0.00633 -0.00919 2.04444 R17 2.61061 0.01313 0.00666 0.02445 0.03107 2.64168 R18 2.06477 -0.00350 -0.00189 -0.01095 -0.01284 2.05193 R19 2.61167 0.01296 0.00675 0.02398 0.03069 2.64236 R20 2.06492 -0.00407 -0.00187 -0.01278 -0.01465 2.05027 R21 2.61632 0.00859 0.00707 0.01535 0.02241 2.63872 R22 2.06483 -0.00353 -0.00188 -0.01108 -0.01296 2.05187 R23 2.04990 0.00030 -0.00318 0.00127 -0.00191 2.04799 A1 1.93855 -0.00072 0.00247 -0.00753 -0.00514 1.93340 A2 1.88483 0.00031 -0.00228 0.00165 -0.00074 1.88409 A3 1.93737 0.00396 0.00236 0.02856 0.03079 1.96816 A4 1.88807 -0.00099 -0.00200 -0.01290 -0.01494 1.87313 A5 1.90654 -0.00154 -0.00036 -0.00881 -0.00927 1.89727 A6 1.90753 -0.00112 -0.00027 -0.00184 -0.00226 1.90527 A7 1.88656 0.01388 -0.00607 0.09006 0.08275 1.96931 A8 2.06989 -0.01042 0.00625 -0.03172 -0.02928 2.04060 A9 2.03936 -0.00138 0.00355 0.02120 0.02319 2.06255 A10 1.94141 0.00363 0.00272 0.02445 0.02680 1.96821 A11 1.91264 -0.00036 0.00018 0.01202 0.01156 1.92421 A12 1.88240 -0.00107 -0.00250 -0.00728 -0.00963 1.87277 A13 1.92889 -0.00019 0.00161 0.00870 0.00972 1.93861 A14 1.90445 -0.00102 -0.00055 -0.01001 -0.01043 1.89403 A15 1.89279 -0.00114 -0.00158 -0.02985 -0.03139 1.86140 A16 1.92227 0.00119 0.00103 0.00856 0.00950 1.93178 A17 1.91681 0.00091 0.00055 0.00469 0.00521 1.92201 A18 1.93170 0.00224 0.00186 0.01453 0.01631 1.94801 A19 1.90085 -0.00112 -0.00086 -0.00755 -0.00844 1.89241 A20 1.89808 -0.00151 -0.00111 -0.00739 -0.00864 1.88944 A21 1.89355 -0.00183 -0.00151 -0.01361 -0.01515 1.87840 A22 2.10883 0.00330 0.00019 0.01435 0.01434 2.12318 A23 2.15199 -0.00935 0.00401 -0.03929 -0.03543 2.11656 A24 2.02217 0.00603 -0.00422 0.02447 0.02022 2.04238 A25 2.13123 -0.00355 0.00191 -0.01698 -0.01501 2.11622 A26 2.09717 0.00168 0.00055 0.00772 0.00823 2.10540 A27 2.05476 0.00187 -0.00247 0.00921 0.00669 2.06145 A28 2.10711 0.00053 0.00113 0.00444 0.00556 2.11267 A29 2.08509 -0.00161 -0.00089 -0.01088 -0.01177 2.07332 A30 2.09098 0.00108 -0.00023 0.00644 0.00621 2.09719 A31 2.06802 -0.00078 -0.00182 -0.00108 -0.00295 2.06507 A32 2.10748 0.00044 0.00090 0.00086 0.00179 2.10928 A33 2.10767 0.00034 0.00092 0.00021 0.00116 2.10883 A34 2.10934 0.00058 0.00132 0.00359 0.00488 2.11422 A35 2.08979 0.00114 -0.00034 0.00740 0.00708 2.09687 A36 2.08406 -0.00172 -0.00098 -0.01100 -0.01197 2.07209 A37 2.12848 -0.00282 0.00167 -0.01445 -0.01273 2.11575 A38 2.10649 -0.00017 0.00137 -0.00319 -0.00184 2.10464 A39 2.04821 0.00298 -0.00305 0.01765 0.01458 2.06279 D1 -3.06320 0.00236 0.00693 0.10815 0.11480 -2.94840 D2 0.84655 -0.00032 0.00177 0.00724 0.00933 0.85588 D3 -0.99556 0.00092 0.00457 0.08909 0.09331 -0.90224 D4 2.91420 -0.00176 -0.00060 -0.01182 -0.01216 2.90204 D5 1.09516 0.00209 0.00424 0.10484 0.10880 1.20396 D6 -1.27827 -0.00059 -0.00092 0.00393 0.00333 -1.27494 D7 2.19780 0.00017 -0.00469 -0.08046 -0.08683 2.11097 D8 -1.94727 0.00212 -0.00082 -0.04482 -0.04704 -1.99431 D9 0.10998 -0.00005 -0.00411 -0.07807 -0.08369 0.02629 D10 -1.69669 -0.00190 0.00183 -0.00884 -0.00565 -1.70234 D11 0.44142 0.00005 0.00569 0.02679 0.03415 0.47557 D12 2.49868 -0.00212 0.00241 -0.00646 -0.00250 2.49617 D13 2.74382 0.00522 0.00261 0.09851 0.09993 2.84374 D14 -0.41990 0.00447 0.00003 0.07186 0.07095 -0.34895 D15 0.43566 -0.00359 0.00136 -0.03707 -0.03477 0.40089 D16 -2.72806 -0.00435 -0.00122 -0.06373 -0.06375 -2.79181 D17 -3.12266 0.00064 0.00167 0.01072 0.01256 -3.11010 D18 -1.02924 0.00058 0.00159 0.00971 0.01143 -1.01781 D19 1.06106 0.00031 0.00123 0.00500 0.00633 1.06739 D20 1.03182 -0.00126 -0.00136 -0.02730 -0.02875 1.00307 D21 3.12523 -0.00131 -0.00145 -0.02831 -0.02988 3.09535 D22 -1.06765 -0.00159 -0.00181 -0.03303 -0.03498 -1.10263 D23 -1.04800 0.00089 -0.00007 0.01030 0.01023 -1.03777 D24 1.04541 0.00083 -0.00016 0.00929 0.00911 1.05452 D25 3.13571 0.00055 -0.00052 0.00457 0.00401 3.13972 D26 3.12722 -0.00083 -0.00151 -0.02363 -0.02558 3.10165 D27 -0.00606 -0.00055 -0.00083 -0.01569 -0.01688 -0.02293 D28 0.00618 0.00006 0.00092 0.00190 0.00290 0.00909 D29 -3.12710 0.00034 0.00160 0.00984 0.01160 -3.11549 D30 -3.12638 0.00072 0.00159 0.02435 0.02564 -3.10073 D31 0.01162 0.00076 0.00132 0.02540 0.02649 0.03811 D32 -0.00590 -0.00002 -0.00089 -0.00115 -0.00208 -0.00798 D33 3.13209 0.00002 -0.00116 -0.00010 -0.00123 3.13087 D34 -0.00129 -0.00000 -0.00026 -0.00021 -0.00055 -0.00184 D35 -3.14134 0.00002 -0.00008 0.00037 0.00028 -3.14106 D36 3.13218 -0.00028 -0.00093 -0.00797 -0.00903 3.12315 D37 -0.00787 -0.00025 -0.00074 -0.00739 -0.00820 -0.01606 D38 -0.00416 -0.00006 -0.00045 -0.00215 -0.00257 -0.00673 D39 3.14139 -0.00004 0.00002 -0.00131 -0.00126 3.14013 D40 3.13589 -0.00008 -0.00064 -0.00275 -0.00343 3.13246 D41 -0.00175 -0.00007 -0.00017 -0.00191 -0.00212 -0.00387 D42 0.00443 0.00010 0.00047 0.00290 0.00342 0.00785 D43 -3.13776 -0.00004 0.00047 -0.00077 -0.00034 -3.13810 D44 -3.14112 0.00008 0.00001 0.00206 0.00211 -3.13901 D45 -0.00012 -0.00006 0.00001 -0.00161 -0.00165 -0.00177 D46 0.00073 -0.00007 0.00021 -0.00130 -0.00113 -0.00040 D47 -3.13738 -0.00011 0.00047 -0.00228 -0.00193 -3.13931 D48 -3.14027 0.00007 0.00022 0.00235 0.00256 -3.13771 D49 0.00481 0.00003 0.00047 0.00138 0.00176 0.00657 Item Value Threshold Converged? Maximum Force 0.013879 0.000450 NO RMS Force 0.003932 0.000300 NO Maximum Displacement 0.243126 0.001800 NO RMS Displacement 0.067039 0.001200 NO Predicted change in Energy=-3.971223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058609 0.057464 0.036792 2 7 0 0.085338 -0.067862 1.497902 3 6 0 1.454031 0.039876 2.059995 4 6 0 1.595839 1.194430 3.061124 5 1 0 2.626989 1.262677 3.430564 6 1 0 1.336810 2.143527 2.580703 7 1 0 0.931780 1.066242 3.920525 8 1 0 1.755111 -0.913723 2.512139 9 1 0 2.135191 0.219190 1.224677 10 6 0 -0.801996 -1.004143 2.076274 11 6 0 -0.629685 -1.470222 3.402317 12 6 0 -1.537856 -2.359129 3.981631 13 6 0 -2.650917 -2.817785 3.271065 14 6 0 -2.839260 -2.357717 1.964145 15 6 0 -1.937217 -1.470002 1.374161 16 1 0 -2.130743 -1.142520 0.359363 17 1 0 -3.695603 -2.692257 1.386451 18 1 0 -3.353709 -3.509376 3.723736 19 1 0 -1.367265 -2.690422 5.001522 20 1 0 0.205583 -1.132368 4.001173 21 1 0 -0.965081 0.169454 -0.323332 22 1 0 0.599840 0.967513 -0.233103 23 1 0 0.520517 -0.802798 -0.473429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466719 0.000000 3 C 2.457817 1.483535 0.000000 4 C 3.578038 2.513694 1.534719 0.000000 5 H 4.423438 3.459119 2.179342 1.097458 0.000000 6 H 3.529439 2.762043 2.170305 1.094845 1.778405 7 H 4.106513 2.805665 2.188092 1.093607 1.775495 8 H 3.154151 2.128920 1.097468 2.184276 2.518014 9 H 2.397795 2.087809 1.092652 2.148146 2.489311 10 C 2.455023 1.413682 2.485940 3.399009 4.327876 11 C 3.759566 2.470762 2.902430 3.488515 4.251524 12 C 4.893912 3.748809 4.289440 4.826505 5.546808 13 C 5.105792 4.265357 5.146214 5.846099 6.673223 14 C 4.236205 3.743540 4.918332 5.787159 6.718445 15 C 2.846933 2.464150 3.775005 4.735771 5.703359 16 H 2.517395 2.713333 4.140147 5.162195 6.152501 17 H 4.845272 4.603845 5.868301 6.775709 7.732728 18 H 6.161154 5.350271 6.203192 6.860238 7.656839 19 H 5.850858 4.611206 4.905795 5.257109 5.835149 20 H 4.141693 2.722866 2.588620 2.868883 3.453265 21 H 1.090949 2.115796 3.398402 4.366168 5.309410 22 H 1.092686 2.081609 2.616955 3.448977 4.197489 23 H 1.101697 2.148408 2.828389 4.199798 4.893319 6 7 8 9 10 6 H 0.000000 7 H 1.766272 0.000000 8 H 3.086496 2.565480 0.000000 9 H 2.485818 3.071367 1.756562 0.000000 10 C 3.838849 3.270128 2.595564 3.293756 0.000000 11 C 4.195394 3.023302 2.605640 3.903943 1.416090 12 C 5.522699 4.223269 3.884873 5.266858 2.451094 13 C 6.402591 5.323831 4.859476 6.026421 2.852250 14 C 6.170972 5.456341 4.847026 5.650878 2.448505 15 C 5.023205 4.598657 3.903553 4.411374 1.413759 16 H 5.268432 5.190333 4.448220 4.560835 2.175431 17 H 7.080694 6.477695 5.843000 6.519268 3.420314 18 H 7.433895 6.272194 5.857084 7.090524 3.937202 19 H 6.044787 4.535051 4.370689 5.915877 3.423469 20 H 3.745517 2.316840 2.160108 3.641295 2.176441 21 H 4.198700 4.734198 4.075857 3.465615 2.676198 22 H 3.137458 4.168041 3.522791 2.245532 3.344517 23 H 4.321445 4.792627 3.232668 2.556403 2.879334 11 12 13 14 15 11 C 0.000000 12 C 1.396616 0.000000 13 C 2.432804 1.397918 0.000000 14 C 2.781764 2.400813 1.398276 0.000000 15 C 2.413102 2.783691 2.433954 1.396353 0.000000 16 H 3.408832 3.866843 3.399279 2.134016 1.083749 17 H 3.867421 3.391432 2.158448 1.085805 2.141491 18 H 3.417860 2.164925 1.084954 2.164979 3.418479 19 H 2.142514 1.085833 2.158347 3.391625 3.869369 20 H 1.081872 2.131878 3.396069 3.862905 3.406873 21 H 4.084298 5.025386 4.968433 3.889947 2.552322 22 H 4.546489 5.779297 6.097138 5.264262 3.868001 23 H 4.097539 5.148458 5.304658 4.432565 3.146300 16 17 18 19 20 16 H 0.000000 17 H 2.430099 0.000000 18 H 4.291463 2.499495 0.000000 19 H 4.952629 4.299988 2.499877 0.000000 20 H 4.326812 4.948665 4.289021 2.429420 0.000000 21 H 1.883114 4.309119 5.968089 6.057616 4.665462 22 H 3.501334 5.870920 7.164472 6.682162 4.742788 23 H 2.799667 4.980449 6.320710 6.091135 4.497762 21 22 23 21 H 0.000000 22 H 1.758981 0.000000 23 H 1.781798 1.788309 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559645 1.940481 0.124581 2 7 0 -1.205724 0.533381 -0.090075 3 6 0 -2.181968 -0.404750 0.516336 4 6 0 -2.818916 -1.347210 -0.513920 5 1 0 -3.557084 -2.003069 -0.034993 6 1 0 -3.324855 -0.767348 -1.292684 7 1 0 -2.069036 -1.975156 -1.003143 8 1 0 -1.710238 -0.970371 1.329958 9 1 0 -2.972206 0.197551 0.970920 10 6 0 0.167029 0.201793 -0.026084 11 6 0 0.601417 -1.135871 0.139067 12 6 0 1.959836 -1.459927 0.153894 13 6 0 2.938197 -0.472798 0.003695 14 6 0 2.523436 0.851117 -0.170654 15 6 0 1.168196 1.187116 -0.185822 16 1 0 0.900301 2.227777 -0.326421 17 1 0 3.258265 1.641011 -0.293403 18 1 0 3.992648 -0.727908 0.017049 19 1 0 2.248287 -2.498800 0.282628 20 1 0 -0.115530 -1.939516 0.241965 21 1 0 -0.939567 2.593723 -0.491007 22 1 0 -2.595409 2.079659 -0.194458 23 1 0 -1.460992 2.249069 1.177565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4987182 0.9244544 0.7037378 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.8754632588 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.60D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 -0.002379 -0.001316 0.005158 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.526658644 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0102 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 -0.000075194 0.004127091 0.006092385 2 7 0.003471711 -0.010199215 -0.002104379 3 6 -0.007335013 0.003540879 0.000702321 4 6 -0.000143855 -0.001586769 -0.000869612 5 1 -0.000371835 -0.000233778 -0.000281054 6 1 0.000078803 0.000336635 0.000120630 7 1 -0.000380786 -0.000118628 0.000473366 8 1 0.000129742 -0.000033188 0.000163871 9 1 0.001396462 -0.000811959 -0.000952069 10 6 0.000269719 0.003837418 0.001025112 11 6 -0.002449575 -0.000917426 -0.001681537 12 6 -0.000714493 0.001317812 -0.004600779 13 6 0.002166630 0.002411918 -0.001700315 14 6 0.003484289 0.001180864 0.002757274 15 6 -0.001440723 -0.002489238 0.002173814 16 1 -0.000341574 -0.001621629 0.001173597 17 1 -0.000839541 -0.000381209 -0.000445235 18 1 -0.000444324 -0.000418970 0.000300456 19 1 0.000172723 -0.000341555 0.000883255 20 1 0.001404656 0.001036115 0.000082044 21 1 0.001646392 0.001918947 -0.000514051 22 1 0.000853246 -0.000188331 -0.001879809 23 1 -0.000537458 -0.000365785 -0.000919285 ------------------------------------------------------------------- Cartesian Forces: Max 0.010199215 RMS 0.002307665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008738364 RMS 0.002001787 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-03 DEPred=-3.97D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 8.4853D-01 9.6085D-01 Trust test= 9.46D-01 RLast= 3.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00233 0.00237 0.01330 0.01971 Eigenvalues --- 0.02587 0.02824 0.02835 0.02842 0.02849 Eigenvalues --- 0.02856 0.02857 0.02859 0.02861 0.03947 Eigenvalues --- 0.05208 0.05404 0.05543 0.06742 0.07276 Eigenvalues --- 0.09302 0.12823 0.15194 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16133 0.16148 0.19790 0.21868 Eigenvalues --- 0.21989 0.22040 0.22613 0.23714 0.27493 Eigenvalues --- 0.28699 0.29873 0.32198 0.33225 0.33251 Eigenvalues --- 0.33254 0.33482 0.34151 0.34708 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34842 Eigenvalues --- 0.37352 0.49751 0.50377 0.54178 0.56624 Eigenvalues --- 0.56792 0.56984 0.66012 RFO step: Lambda=-3.59878176D-03 EMin= 2.12467806D-03 Quartic linear search produced a step of -0.00308. Iteration 1 RMS(Cart)= 0.08884647 RMS(Int)= 0.00955373 Iteration 2 RMS(Cart)= 0.01603341 RMS(Int)= 0.00065230 Iteration 3 RMS(Cart)= 0.00022204 RMS(Int)= 0.00062589 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00062589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77170 -0.00233 0.00016 -0.02570 -0.02554 2.74616 R2 2.06160 -0.00118 -0.00004 0.00215 0.00211 2.06371 R3 2.06488 0.00073 -0.00001 0.00263 0.00263 2.06750 R4 2.08191 0.00049 -0.00003 0.00437 0.00434 2.08625 R5 2.80348 -0.00628 0.00009 -0.02924 -0.02915 2.77432 R6 2.67147 -0.00320 0.00005 -0.01474 -0.01469 2.65679 R7 2.90020 -0.00164 0.00003 -0.00888 -0.00885 2.89135 R8 2.07391 0.00013 -0.00003 0.00380 0.00377 2.07769 R9 2.06481 0.00147 -0.00000 0.00391 0.00391 2.06873 R10 2.07390 -0.00046 -0.00001 0.00026 0.00024 2.07414 R11 2.06896 0.00022 -0.00001 0.00206 0.00205 2.07101 R12 2.06662 0.00062 -0.00001 0.00292 0.00290 2.06952 R13 2.67602 -0.00358 -0.00008 0.00201 0.00193 2.67795 R14 2.67162 -0.00028 -0.00006 0.00537 0.00531 2.67693 R15 2.63922 -0.00329 -0.00007 0.00148 0.00141 2.64063 R16 2.04444 0.00145 0.00003 0.00126 0.00129 2.04573 R17 2.64168 -0.00349 -0.00010 0.00446 0.00436 2.64604 R18 2.05193 0.00096 0.00004 -0.00181 -0.00177 2.05015 R19 2.64236 -0.00372 -0.00009 0.00405 0.00396 2.64631 R20 2.05027 0.00068 0.00005 -0.00332 -0.00327 2.04699 R21 2.63872 -0.00276 -0.00007 0.00247 0.00240 2.64113 R22 2.05187 0.00102 0.00004 -0.00171 -0.00167 2.05021 R23 2.04799 -0.00153 0.00001 -0.00419 -0.00418 2.04381 A1 1.93340 0.00118 0.00002 0.00458 0.00455 1.93795 A2 1.88409 0.00188 0.00000 0.01008 0.01003 1.89412 A3 1.96816 0.00056 -0.00009 0.01523 0.01505 1.98321 A4 1.87313 -0.00176 0.00005 -0.01690 -0.01685 1.85628 A5 1.89727 -0.00061 0.00003 -0.00510 -0.00515 1.89212 A6 1.90527 -0.00140 0.00001 -0.00966 -0.00975 1.89552 A7 1.96931 -0.00062 -0.00025 0.04654 0.04359 2.01290 A8 2.04060 0.00820 0.00009 0.04280 0.04037 2.08097 A9 2.06255 -0.00640 -0.00007 -0.00410 -0.00838 2.05417 A10 1.96821 -0.00053 -0.00008 0.00795 0.00783 1.97604 A11 1.92421 0.00011 -0.00004 -0.00031 -0.00033 1.92387 A12 1.87277 0.00040 0.00003 0.00511 0.00506 1.87783 A13 1.93861 -0.00027 -0.00003 -0.00373 -0.00375 1.93485 A14 1.89403 0.00078 0.00003 0.00615 0.00611 1.90014 A15 1.86140 -0.00043 0.00010 -0.01612 -0.01601 1.84539 A16 1.93178 -0.00045 -0.00003 0.00027 0.00024 1.93201 A17 1.92201 0.00050 -0.00002 0.00529 0.00526 1.92728 A18 1.94801 -0.00007 -0.00005 0.00544 0.00538 1.95339 A19 1.89241 -0.00004 0.00003 -0.00331 -0.00328 1.88913 A20 1.88944 0.00016 0.00003 -0.00312 -0.00309 1.88635 A21 1.87840 -0.00011 0.00005 -0.00508 -0.00505 1.87336 A22 2.12318 -0.00770 -0.00004 -0.02335 -0.02339 2.09978 A23 2.11656 0.00874 0.00011 0.01754 0.01765 2.13421 A24 2.04238 -0.00102 -0.00006 0.00593 0.00587 2.04825 A25 2.11622 0.00066 0.00005 -0.00388 -0.00384 2.11238 A26 2.10540 -0.00132 -0.00003 -0.00393 -0.00395 2.10145 A27 2.06145 0.00066 -0.00002 0.00775 0.00773 2.06918 A28 2.11267 0.00043 -0.00002 0.00271 0.00269 2.11536 A29 2.07332 -0.00021 0.00004 -0.00470 -0.00466 2.06865 A30 2.09719 -0.00023 -0.00002 0.00199 0.00197 2.09917 A31 2.06507 -0.00023 0.00001 -0.00242 -0.00241 2.06265 A32 2.10928 0.00010 -0.00001 0.00127 0.00126 2.11054 A33 2.10883 0.00013 -0.00000 0.00117 0.00116 2.10999 A34 2.11422 0.00049 -0.00002 0.00372 0.00370 2.11793 A35 2.09687 -0.00037 -0.00002 0.00101 0.00098 2.09785 A36 2.07209 -0.00012 0.00004 -0.00474 -0.00471 2.06738 A37 2.11575 -0.00033 0.00004 -0.00600 -0.00597 2.10978 A38 2.10464 0.00136 0.00001 0.00611 0.00610 2.11075 A39 2.06279 -0.00103 -0.00004 -0.00009 -0.00014 2.06265 D1 -2.94840 0.00090 -0.00035 0.25956 0.26053 -2.68787 D2 0.85588 0.00196 -0.00003 0.14606 0.14476 1.00065 D3 -0.90224 0.00056 -0.00029 0.24771 0.24868 -0.65357 D4 2.90204 0.00162 0.00004 0.13421 0.13291 3.03495 D5 1.20396 0.00043 -0.00033 0.25200 0.25297 1.45693 D6 -1.27494 0.00149 -0.00001 0.13850 0.13720 -1.13774 D7 2.11097 -0.00191 0.00027 -0.06316 -0.06246 2.04851 D8 -1.99431 -0.00258 0.00014 -0.06241 -0.06183 -2.05614 D9 0.02629 -0.00282 0.00026 -0.07886 -0.07819 -0.05190 D10 -1.70234 0.00304 0.00002 0.07148 0.07109 -1.63125 D11 0.47557 0.00237 -0.00011 0.07224 0.07171 0.54728 D12 2.49617 0.00214 0.00001 0.05579 0.05535 2.55152 D13 2.84374 0.00126 -0.00031 0.10236 0.10157 2.94531 D14 -0.34895 0.00163 -0.00022 0.10552 0.10481 -0.24415 D15 0.40089 -0.00026 0.00011 -0.03813 -0.03752 0.36337 D16 -2.79181 0.00011 0.00020 -0.03497 -0.03428 -2.82609 D17 -3.11010 -0.00045 -0.00004 -0.00801 -0.00807 -3.11816 D18 -1.01781 -0.00045 -0.00004 -0.00854 -0.00860 -1.02641 D19 1.06739 -0.00030 -0.00002 -0.00790 -0.00794 1.05946 D20 1.00307 0.00002 0.00009 -0.01071 -0.01062 0.99244 D21 3.09535 0.00001 0.00009 -0.01125 -0.01116 3.08420 D22 -1.10263 0.00016 0.00011 -0.01060 -0.01049 -1.11312 D23 -1.03777 0.00023 -0.00003 0.00729 0.00728 -1.03049 D24 1.05452 0.00023 -0.00003 0.00676 0.00675 1.06126 D25 3.13972 0.00038 -0.00001 0.00740 0.00741 -3.13606 D26 3.10165 0.00042 0.00008 -0.00200 -0.00195 3.09970 D27 -0.02293 0.00040 0.00005 0.00180 0.00181 -0.02112 D28 0.00909 -0.00021 -0.00001 -0.00541 -0.00542 0.00367 D29 -3.11549 -0.00024 -0.00004 -0.00161 -0.00166 -3.11715 D30 -3.10073 0.00007 -0.00008 0.00442 0.00429 -3.09645 D31 0.03811 0.00028 -0.00008 0.01221 0.01210 0.05021 D32 -0.00798 0.00021 0.00001 0.00659 0.00660 -0.00138 D33 3.13087 0.00042 0.00000 0.01437 0.01441 -3.13791 D34 -0.00184 0.00005 0.00000 0.00068 0.00066 -0.00118 D35 -3.14106 0.00003 -0.00000 0.00102 0.00102 -3.14004 D36 3.12315 0.00006 0.00003 -0.00314 -0.00314 3.12002 D37 -0.01606 0.00003 0.00003 -0.00279 -0.00279 -0.01885 D38 -0.00673 0.00011 0.00001 0.00310 0.00310 -0.00363 D39 3.14013 -0.00002 0.00000 -0.00038 -0.00037 3.13976 D40 3.13246 0.00014 0.00001 0.00274 0.00273 3.13519 D41 -0.00387 0.00001 0.00001 -0.00074 -0.00074 -0.00461 D42 0.00785 -0.00012 -0.00001 -0.00191 -0.00191 0.00594 D43 -3.13810 -0.00016 0.00000 -0.00581 -0.00580 3.13929 D44 -3.13901 0.00001 -0.00001 0.00157 0.00156 -3.13744 D45 -0.00177 -0.00004 0.00001 -0.00233 -0.00233 -0.00410 D46 -0.00040 -0.00005 0.00000 -0.00308 -0.00307 -0.00347 D47 -3.13931 -0.00026 0.00001 -0.01069 -0.01068 3.13319 D48 -3.13771 0.00000 -0.00001 0.00076 0.00075 -3.13696 D49 0.00657 -0.00021 -0.00001 -0.00686 -0.00686 -0.00029 Item Value Threshold Converged? Maximum Force 0.008738 0.000450 NO RMS Force 0.002002 0.000300 NO Maximum Displacement 0.506388 0.001800 NO RMS Displacement 0.090118 0.001200 NO Predicted change in Energy=-2.388919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063610 0.101808 0.014969 2 7 0 0.116978 -0.121445 1.449929 3 6 0 1.446755 0.012627 2.057431 4 6 0 1.529812 1.144537 3.083535 5 1 0 2.545070 1.223056 3.493147 6 1 0 1.272833 2.102669 2.617695 7 1 0 0.837495 0.991392 3.918152 8 1 0 1.759540 -0.942880 2.502399 9 1 0 2.160113 0.212360 1.251427 10 6 0 -0.781197 -1.029660 2.037307 11 6 0 -0.601759 -1.445800 3.380001 12 6 0 -1.512822 -2.308917 3.994501 13 6 0 -2.633255 -2.790456 3.306477 14 6 0 -2.822156 -2.380101 1.980974 15 6 0 -1.919200 -1.519531 1.350543 16 1 0 -2.110743 -1.241810 0.322972 17 1 0 -3.678074 -2.734945 1.416576 18 1 0 -3.335764 -3.460723 3.786680 19 1 0 -1.336675 -2.600231 5.024599 20 1 0 0.238655 -1.083468 3.958225 21 1 0 -0.928958 0.437423 -0.292896 22 1 0 0.754586 0.911868 -0.236732 23 1 0 0.331462 -0.787726 -0.581515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453203 0.000000 3 C 2.468339 1.468108 0.000000 4 C 3.557125 2.503494 1.530036 0.000000 5 H 4.417303 3.446455 2.175480 1.097586 0.000000 6 H 3.498550 2.765206 2.170811 1.095930 1.777279 7 H 4.077388 2.801727 2.188940 1.095144 1.774855 8 H 3.186669 2.116709 1.099465 2.178946 2.507971 9 H 2.436468 2.079719 1.094723 2.150083 2.488977 10 C 2.466530 1.405911 2.459784 3.341031 4.272967 11 C 3.763143 2.448607 2.841233 3.367689 4.127726 12 C 4.912576 3.730432 4.230945 4.691889 5.403024 13 C 5.145124 4.258424 5.105279 5.732801 6.554249 14 C 4.284004 3.744602 4.894343 5.707744 6.639015 15 C 2.888604 2.471951 3.765215 4.690011 5.660586 16 H 2.574487 2.736419 4.151837 5.154513 6.148346 17 H 4.900190 4.608027 5.850104 6.704567 7.661948 18 H 6.202674 5.341592 6.158485 6.736220 7.523839 19 H 5.861588 4.586475 4.835141 5.099781 5.659577 20 H 4.121261 2.689209 2.504785 2.719592 3.294830 21 H 1.092066 2.108021 3.368753 4.236254 5.198096 22 H 1.094075 2.078246 2.559476 3.417497 4.149056 23 H 1.103996 2.148650 2.974639 4.313036 5.054322 6 7 8 9 10 6 H 0.000000 7 H 1.765118 0.000000 8 H 3.086348 2.568254 0.000000 9 H 2.495440 3.076951 1.749277 0.000000 10 C 3.790432 3.200373 2.584412 3.288089 0.000000 11 C 4.084952 2.881139 2.568822 3.861122 1.417109 12 C 5.396068 4.052389 3.847178 5.231802 2.449976 13 C 6.298779 5.169394 4.832880 6.018017 2.853299 14 C 6.104881 5.339726 4.830054 5.663577 2.447933 15 C 4.991501 4.527330 3.897746 4.432840 1.416569 16 H 5.282033 5.157966 4.451780 4.606175 2.179827 17 H 7.025431 6.366619 5.827362 6.542042 3.418362 18 H 7.318266 6.103663 5.826751 7.079811 3.936519 19 H 5.892366 4.341773 4.323754 5.863022 3.420404 20 H 3.608049 2.159922 2.110045 3.563416 2.175528 21 H 4.011541 4.600017 4.116664 3.460917 2.757537 22 H 3.135975 4.156472 3.457291 2.163200 3.361461 23 H 4.413106 4.865011 3.402058 2.775575 2.855656 11 12 13 14 15 11 C 0.000000 12 C 1.397361 0.000000 13 C 2.437311 1.400225 0.000000 14 C 2.785742 2.402855 1.400369 0.000000 15 C 2.420700 2.789047 2.439427 1.397624 0.000000 16 H 3.415271 3.869929 3.401857 2.133257 1.081537 17 H 3.870485 3.393452 2.160198 1.084922 2.138979 18 H 3.420539 2.166325 1.083222 2.166128 3.421935 19 H 2.139513 1.084894 2.160845 3.393931 3.873749 20 H 1.082553 2.137922 3.403888 3.867731 3.412696 21 H 4.140502 5.124944 5.126336 4.085722 2.740646 22 H 4.525376 5.780824 6.143209 5.343067 3.947186 23 H 4.122811 5.162879 5.283650 4.364322 3.055137 16 17 18 19 20 16 H 0.000000 17 H 2.425273 0.000000 18 H 4.292030 2.502263 0.000000 19 H 4.954775 4.303270 2.503847 0.000000 20 H 4.331259 4.952587 4.296189 2.432978 0.000000 21 H 2.143766 4.532533 6.134427 6.137534 4.663524 22 H 3.627907 5.973370 7.213762 6.662569 4.673887 23 H 2.643605 4.884711 6.298776 6.123428 4.550310 21 22 23 21 H 0.000000 22 H 1.750021 0.000000 23 H 1.781277 1.785086 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.620570 1.937978 0.064892 2 7 0 -1.210486 0.547601 -0.037489 3 6 0 -2.153376 -0.428257 0.522870 4 6 0 -2.711632 -1.396405 -0.522141 5 1 0 -3.428053 -2.090530 -0.064292 6 1 0 -3.227623 -0.845592 -1.316761 7 1 0 -1.920647 -1.987643 -0.995553 8 1 0 -1.685016 -0.975929 1.353243 9 1 0 -2.983366 0.130799 0.966706 10 6 0 0.158693 0.230890 0.002869 11 6 0 0.577418 -1.115502 0.144625 12 6 0 1.933438 -1.452787 0.136620 13 6 0 2.923509 -0.473992 -0.012878 14 6 0 2.519176 0.858694 -0.159486 15 6 0 1.167372 1.213527 -0.150946 16 1 0 0.913037 2.259031 -0.260293 17 1 0 3.258927 1.643791 -0.275453 18 1 0 3.973482 -0.740283 -0.016757 19 1 0 2.208371 -2.496472 0.246744 20 1 0 -0.152580 -1.908868 0.242589 21 1 0 -1.161483 2.541004 -0.721369 22 1 0 -2.701423 1.994286 -0.095065 23 1 0 -1.384381 2.398324 1.040138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4672160 0.9433964 0.7114707 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.1565632085 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.68D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 0.002469 0.001149 -0.005583 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.528265654 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0101 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 -0.000454221 0.002537247 -0.000442711 2 7 0.000348845 -0.008404895 0.002076133 3 6 0.001077220 0.000806546 -0.001491430 4 6 0.000401406 0.002164573 0.001487879 5 1 -0.000275189 -0.000230303 -0.000318271 6 1 0.000257371 -0.000247298 -0.000061033 7 1 0.000408181 0.000078181 -0.000685936 8 1 -0.000383876 0.000924214 0.000095108 9 1 0.000557193 0.000180627 0.000023172 10 6 -0.001451794 0.003856276 0.000995898 11 6 -0.005576351 -0.003445693 -0.001119809 12 6 -0.000518963 0.001429808 -0.005659077 13 6 0.004464986 0.004604619 -0.003708084 14 6 0.004453497 0.001015975 0.003630631 15 6 0.001614674 -0.001555217 0.004690023 16 1 0.000911707 0.001016794 -0.001676576 17 1 -0.001484745 -0.000775631 -0.000486673 18 1 -0.001202331 -0.000985313 0.000808222 19 1 -0.000133966 -0.000773133 0.001596306 20 1 -0.000572436 -0.000661861 0.000228466 21 1 -0.002088900 -0.000557948 0.000019571 22 1 0.000110574 -0.001127535 -0.000368294 23 1 -0.000462880 0.000149967 0.000366487 ------------------------------------------------------------------- Cartesian Forces: Max 0.008404895 RMS 0.002183913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009075100 RMS 0.002025432 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.61D-03 DEPred=-2.39D-03 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 1.4270D+00 1.6744D+00 Trust test= 6.73D-01 RLast= 5.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00237 0.00311 0.00876 0.01939 Eigenvalues --- 0.02584 0.02828 0.02833 0.02842 0.02848 Eigenvalues --- 0.02857 0.02857 0.02859 0.02861 0.03882 Eigenvalues --- 0.05182 0.05365 0.05505 0.06607 0.07249 Eigenvalues --- 0.09411 0.12899 0.15455 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.16103 0.16152 0.21629 0.21961 Eigenvalues --- 0.21997 0.22954 0.23033 0.25904 0.27434 Eigenvalues --- 0.28675 0.30264 0.33068 0.33251 0.33252 Eigenvalues --- 0.33323 0.33483 0.34562 0.34709 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34823 0.34868 Eigenvalues --- 0.46845 0.49932 0.51226 0.53137 0.56626 Eigenvalues --- 0.56807 0.57706 0.65880 RFO step: Lambda=-1.90254621D-03 EMin= 1.98301471D-03 Quartic linear search produced a step of -0.09225. Iteration 1 RMS(Cart)= 0.08857993 RMS(Int)= 0.00312197 Iteration 2 RMS(Cart)= 0.00462454 RMS(Int)= 0.00035910 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00035903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74616 0.00068 0.00236 -0.00457 -0.00221 2.74395 R2 2.06371 0.00172 -0.00019 0.00326 0.00307 2.06677 R3 2.06750 -0.00068 -0.00024 -0.00053 -0.00077 2.06673 R4 2.08625 -0.00043 -0.00040 0.00010 -0.00030 2.08595 R5 2.77432 0.00179 0.00269 -0.00624 -0.00355 2.77078 R6 2.65679 -0.00302 0.00135 -0.00949 -0.00813 2.64866 R7 2.89135 0.00163 0.00082 0.00151 0.00232 2.89367 R8 2.07769 -0.00087 -0.00035 -0.00136 -0.00171 2.07598 R9 2.06873 0.00038 -0.00036 0.00282 0.00246 2.07118 R10 2.07414 -0.00039 -0.00002 -0.00129 -0.00131 2.07283 R11 2.07101 -0.00025 -0.00019 -0.00007 -0.00026 2.07074 R12 2.06952 -0.00079 -0.00027 -0.00085 -0.00112 2.06840 R13 2.67795 -0.00228 -0.00018 -0.00527 -0.00544 2.67251 R14 2.67693 -0.00490 -0.00049 -0.00674 -0.00722 2.66971 R15 2.64063 -0.00429 -0.00013 -0.00807 -0.00820 2.63243 R16 2.04573 -0.00054 -0.00012 0.00020 0.00009 2.04582 R17 2.64604 -0.00486 -0.00040 -0.00868 -0.00909 2.63695 R18 2.05015 0.00170 0.00016 0.00480 0.00496 2.05511 R19 2.64631 -0.00566 -0.00036 -0.01005 -0.01042 2.63589 R20 2.04699 0.00175 0.00030 0.00442 0.00472 2.05171 R21 2.64113 -0.00383 -0.00022 -0.00702 -0.00724 2.63389 R22 2.05021 0.00168 0.00015 0.00481 0.00496 2.05517 R23 2.04381 0.00169 0.00039 0.00201 0.00239 2.04620 A1 1.93795 -0.00105 -0.00042 -0.00214 -0.00257 1.93538 A2 1.89412 0.00113 -0.00093 0.01236 0.01144 1.90556 A3 1.98321 -0.00050 -0.00139 -0.00063 -0.00202 1.98119 A4 1.85628 0.00085 0.00155 0.00152 0.00306 1.85934 A5 1.89212 -0.00002 0.00047 -0.00551 -0.00505 1.88707 A6 1.89552 -0.00030 0.00090 -0.00555 -0.00464 1.89088 A7 2.01290 0.00050 -0.00402 0.02159 0.01573 2.02863 A8 2.08097 -0.00760 -0.00372 0.00686 0.00090 2.08187 A9 2.05417 0.00758 0.00077 0.03412 0.03354 2.08771 A10 1.97604 0.00089 -0.00072 0.00468 0.00396 1.98000 A11 1.92387 -0.00035 0.00003 0.00060 0.00063 1.92450 A12 1.87783 0.00022 -0.00047 0.00322 0.00277 1.88059 A13 1.93485 0.00001 0.00035 0.00025 0.00058 1.93544 A14 1.90014 -0.00106 -0.00056 -0.00470 -0.00526 1.89488 A15 1.84539 0.00024 0.00148 -0.00472 -0.00325 1.84214 A16 1.93201 -0.00038 -0.00002 -0.00308 -0.00310 1.92891 A17 1.92728 -0.00012 -0.00049 0.00129 0.00080 1.92808 A18 1.95339 0.00001 -0.00050 0.00142 0.00092 1.95431 A19 1.88913 0.00015 0.00030 -0.00081 -0.00050 1.88863 A20 1.88635 0.00022 0.00029 0.00079 0.00108 1.88743 A21 1.87336 0.00015 0.00047 0.00042 0.00089 1.87424 A22 2.09978 0.00908 0.00216 0.01625 0.01832 2.11810 A23 2.13421 -0.00784 -0.00163 -0.01155 -0.01328 2.12093 A24 2.04825 -0.00121 -0.00054 -0.00374 -0.00433 2.04392 A25 2.11238 -0.00002 0.00035 0.00083 0.00121 2.11358 A26 2.10145 0.00074 0.00036 0.00070 0.00105 2.10250 A27 2.06918 -0.00071 -0.00071 -0.00149 -0.00222 2.06696 A28 2.11536 0.00010 -0.00025 0.00103 0.00078 2.11614 A29 2.06865 0.00048 0.00043 0.00165 0.00208 2.07074 A30 2.09917 -0.00058 -0.00018 -0.00269 -0.00287 2.09630 A31 2.06265 0.00047 0.00022 -0.00012 0.00009 2.06274 A32 2.11054 -0.00023 -0.00012 0.00008 -0.00003 2.11051 A33 2.10999 -0.00024 -0.00011 0.00005 -0.00005 2.10994 A34 2.11793 -0.00034 -0.00034 -0.00056 -0.00090 2.11703 A35 2.09785 -0.00032 -0.00009 -0.00199 -0.00208 2.09577 A36 2.06738 0.00066 0.00043 0.00254 0.00297 2.07035 A37 2.10978 0.00099 0.00055 0.00259 0.00316 2.11294 A38 2.11075 -0.00185 -0.00056 -0.00500 -0.00557 2.10517 A39 2.06265 0.00086 0.00001 0.00237 0.00237 2.06502 D1 -2.68787 0.00098 -0.02403 0.17345 0.14892 -2.53895 D2 1.00065 -0.00240 -0.01336 0.04723 0.03437 1.03502 D3 -0.65357 0.00209 -0.02294 0.18147 0.15805 -0.49552 D4 3.03495 -0.00130 -0.01226 0.05525 0.04350 3.07845 D5 1.45693 0.00218 -0.02334 0.18280 0.15896 1.61588 D6 -1.13774 -0.00120 -0.01266 0.05657 0.04440 -1.09334 D7 2.04851 -0.00020 0.00576 -0.18030 -0.17516 1.87335 D8 -2.05614 0.00020 0.00570 -0.17601 -0.17093 -2.22707 D9 -0.05190 0.00043 0.00721 -0.17952 -0.17293 -0.22483 D10 -1.63125 -0.00179 -0.00656 -0.06496 -0.07089 -1.70215 D11 0.54728 -0.00139 -0.00662 -0.06067 -0.06666 0.48062 D12 2.55152 -0.00116 -0.00511 -0.06417 -0.06866 2.48287 D13 2.94531 0.00064 -0.00937 0.08219 0.07295 3.01827 D14 -0.24415 0.00138 -0.00967 0.10638 0.09690 -0.14725 D15 0.36337 -0.00050 0.00346 -0.04286 -0.03958 0.32378 D16 -2.82609 0.00024 0.00316 -0.01866 -0.01564 -2.84173 D17 -3.11816 0.00003 0.00074 -0.01339 -0.01264 -3.13081 D18 -1.02641 -0.00011 0.00079 -0.01556 -0.01476 -1.04117 D19 1.05946 -0.00000 0.00073 -0.01323 -0.01249 1.04696 D20 0.99244 -0.00019 0.00098 -0.01793 -0.01695 0.97550 D21 3.08420 -0.00033 0.00103 -0.02009 -0.01906 3.06514 D22 -1.11312 -0.00022 0.00097 -0.01777 -0.01680 -1.12992 D23 -1.03049 0.00014 -0.00067 -0.00958 -0.01026 -1.04075 D24 1.06126 -0.00000 -0.00062 -0.01175 -0.01237 1.04889 D25 -3.13606 0.00011 -0.00068 -0.00942 -0.01011 3.13702 D26 3.09970 0.00034 0.00018 0.01558 0.01595 3.11565 D27 -0.02112 0.00024 -0.00017 0.01330 0.01328 -0.00784 D28 0.00367 -0.00017 0.00050 -0.00720 -0.00671 -0.00304 D29 -3.11715 -0.00027 0.00015 -0.00949 -0.00937 -3.12653 D30 -3.09645 -0.00077 -0.00040 -0.01571 -0.01588 -3.11233 D31 0.05021 -0.00057 -0.00112 -0.00803 -0.00897 0.04124 D32 -0.00138 0.00022 -0.00061 0.00834 0.00770 0.00632 D33 -3.13791 0.00042 -0.00133 0.01602 0.01461 -3.12330 D34 -0.00118 -0.00004 -0.00006 0.00016 0.00014 -0.00104 D35 -3.14004 0.00000 -0.00009 0.00062 0.00053 -3.13951 D36 3.12002 0.00008 0.00029 0.00243 0.00279 3.12281 D37 -0.01885 0.00012 0.00026 0.00288 0.00318 -0.01567 D38 -0.00363 0.00019 -0.00029 0.00585 0.00555 0.00192 D39 3.13976 0.00008 0.00003 0.00177 0.00178 3.14154 D40 3.13519 0.00015 -0.00025 0.00539 0.00517 3.14035 D41 -0.00461 0.00004 0.00007 0.00131 0.00140 -0.00321 D42 0.00594 -0.00013 0.00018 -0.00470 -0.00455 0.00139 D43 3.13929 -0.00016 0.00054 -0.00623 -0.00568 3.13361 D44 -3.13744 -0.00003 -0.00014 -0.00062 -0.00079 -3.13823 D45 -0.00410 -0.00006 0.00022 -0.00214 -0.00191 -0.00601 D46 -0.00347 -0.00008 0.00028 -0.00249 -0.00217 -0.00565 D47 3.13319 -0.00028 0.00099 -0.00999 -0.00895 3.12424 D48 -3.13696 -0.00004 -0.00007 -0.00097 -0.00104 -3.13800 D49 -0.00029 -0.00024 0.00063 -0.00847 -0.00781 -0.00811 Item Value Threshold Converged? Maximum Force 0.009075 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.333782 0.001800 NO RMS Displacement 0.088563 0.001200 NO Predicted change in Energy=-1.211890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034944 0.128856 0.071702 2 7 0 0.142711 -0.174005 1.487705 3 6 0 1.468991 -0.000802 2.088384 4 6 0 1.568193 1.222765 3.003706 5 1 0 2.580154 1.312480 3.417301 6 1 0 1.344158 2.138447 2.445055 7 1 0 0.862434 1.168022 3.838542 8 1 0 1.767570 -0.913905 2.621237 9 1 0 2.192653 0.113553 1.273212 10 6 0 -0.770566 -1.063642 2.069923 11 6 0 -0.619537 -1.504260 3.405248 12 6 0 -1.547191 -2.364450 3.988377 13 6 0 -2.657882 -2.820737 3.277503 14 6 0 -2.817148 -2.393957 1.959130 15 6 0 -1.896310 -1.536618 1.359389 16 1 0 -2.058429 -1.248848 0.328192 17 1 0 -3.667662 -2.736523 1.374295 18 1 0 -3.377631 -3.491148 3.737172 19 1 0 -1.392982 -2.676570 5.018667 20 1 0 0.215841 -1.164507 4.004191 21 1 0 -0.941641 0.562740 -0.161065 22 1 0 0.781532 0.883211 -0.192236 23 1 0 0.184100 -0.750056 -0.579235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452034 0.000000 3 C 2.477964 1.466231 0.000000 4 C 3.484844 2.506237 1.531264 0.000000 5 H 4.367160 3.445882 2.173801 1.096893 0.000000 6 H 3.374211 2.776225 2.172368 1.095790 1.776280 7 H 3.994207 2.800977 2.190232 1.094552 1.774506 8 H 3.254147 2.114832 1.098563 2.179769 2.500160 9 H 2.469730 2.081095 1.096024 2.148234 2.486906 10 C 2.462475 1.401608 2.479029 3.401382 4.323043 11 C 3.769342 2.455111 2.890756 3.519100 4.262885 12 C 4.905106 3.729233 4.277167 4.852144 5.557059 13 C 5.121384 4.248752 5.137813 5.855304 6.673833 14 C 4.249870 3.729771 4.910691 5.779535 6.707816 15 C 2.856866 2.455766 3.770334 4.724484 5.691317 16 H 2.519140 2.710124 4.135044 5.140003 6.133469 17 H 4.859675 4.593289 5.863387 6.763514 7.720330 18 H 6.179463 5.334449 6.196028 6.871690 7.659788 19 H 5.863603 4.592262 4.892564 5.294661 5.853434 20 H 4.143667 2.705391 2.568056 2.920427 3.474173 21 H 1.093689 2.106431 3.344958 4.092759 5.076401 22 H 1.093667 2.085185 2.540729 3.308803 4.055622 23 H 1.103835 2.146110 3.054262 4.318009 5.095824 6 7 8 9 10 6 H 0.000000 7 H 1.765103 0.000000 8 H 3.086612 2.575951 0.000000 9 H 2.488645 3.076086 1.747437 0.000000 10 C 3.855665 3.282534 2.601635 3.286518 0.000000 11 C 4.248221 3.086272 2.580982 3.882178 1.414230 12 C 5.569364 4.278679 3.867918 5.243953 2.444527 13 C 6.426725 5.349541 4.863262 6.012897 2.847384 14 C 6.172136 5.455200 4.862980 5.644129 2.443463 15 C 5.018506 4.590419 3.924799 4.410227 1.412751 16 H 5.247139 5.166745 4.473087 4.562991 2.174055 17 H 7.073203 6.468366 5.866733 6.517395 3.416957 18 H 7.460374 6.300499 5.861790 7.077642 3.933102 19 H 6.107356 4.610909 4.340938 5.888123 3.418191 20 H 3.822761 2.426152 2.093616 3.605477 2.173606 21 H 3.807832 4.429211 4.154697 3.476020 2.766169 22 H 2.974469 4.041637 3.481023 2.175126 3.364016 23 H 4.339989 4.863734 3.574527 2.865600 2.833330 11 12 13 14 15 11 C 0.000000 12 C 1.393021 0.000000 13 C 2.429873 1.395412 0.000000 14 C 2.777105 2.394056 1.394853 0.000000 15 C 2.411791 2.778268 2.430662 1.393794 0.000000 16 H 3.406452 3.860426 3.395381 2.132343 1.082802 17 H 3.864494 3.386483 2.156142 1.087547 2.139552 18 H 3.415403 2.164039 1.085718 2.163192 3.415897 19 H 2.139076 1.087518 2.156944 3.386574 3.865636 20 H 1.082599 2.132696 3.395505 3.859124 3.405088 21 H 4.134589 5.114000 5.120269 4.093264 2.762331 22 H 4.539262 5.783405 6.130896 5.321532 3.928606 23 H 4.134097 5.144581 5.219100 4.260656 2.950431 16 17 18 19 20 16 H 0.000000 17 H 2.428403 0.000000 18 H 4.288280 2.497352 0.000000 19 H 4.947905 4.296418 2.498919 0.000000 20 H 4.323468 4.946634 4.289242 2.429775 0.000000 21 H 2.183676 4.546830 6.128972 6.125884 4.655373 22 H 3.589136 5.945740 7.202353 6.674882 4.703525 23 H 2.470051 4.753777 6.231442 6.126593 4.602235 21 22 23 21 H 0.000000 22 H 1.752997 0.000000 23 H 1.779211 1.781643 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598446 1.908865 0.045987 2 7 0 -1.192047 0.515131 0.018648 3 6 0 -2.160481 -0.452736 0.543245 4 6 0 -2.828052 -1.297774 -0.545347 5 1 0 -3.549044 -1.995655 -0.102283 6 1 0 -3.363627 -0.656161 -1.254042 7 1 0 -2.098336 -1.879271 -1.117553 8 1 0 -1.687051 -1.092416 1.300551 9 1 0 -2.937540 0.107322 1.075958 10 6 0 0.173454 0.199043 0.020256 11 6 0 0.619347 -1.137432 0.142981 12 6 0 1.976830 -1.448657 0.113177 13 6 0 2.944138 -0.454637 -0.039839 14 6 0 2.516696 0.867590 -0.160769 15 6 0 1.162653 1.196566 -0.129060 16 1 0 0.885578 2.240119 -0.210836 17 1 0 3.244682 1.667586 -0.273915 18 1 0 4.000798 -0.703126 -0.062314 19 1 0 2.275156 -2.490049 0.209095 20 1 0 -0.092723 -1.946362 0.245981 21 1 0 -1.201420 2.447880 -0.818875 22 1 0 -2.688290 1.966812 -0.024653 23 1 0 -1.280693 2.442433 0.958560 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5370678 0.9205170 0.7048969 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.6933969389 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999969 -0.006773 -0.003231 0.002453 Ang= -0.90 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.529410335 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0100 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 -0.001132952 0.002069320 -0.000685371 2 7 0.001340301 -0.006182139 0.002127176 3 6 0.000816144 0.000361930 -0.001431455 4 6 0.000033765 0.000998325 0.001069219 5 1 0.000135353 0.000114552 -0.000063032 6 1 0.000183548 0.000005589 -0.000033492 7 1 -0.000380956 -0.000992615 -0.000056272 8 1 -0.001227318 0.001110606 -0.000076276 9 1 0.000198642 -0.000565297 -0.000091673 10 6 0.001228224 0.002916942 -0.000882477 11 6 -0.001255644 -0.000101718 -0.000027239 12 6 0.000597502 0.000193070 -0.000097638 13 6 0.000377562 0.000402148 -0.000759043 14 6 0.000011941 -0.000334232 0.000129575 15 6 0.000158885 -0.000298515 -0.000121210 16 1 0.000434160 0.000750725 -0.000611743 17 1 -0.000051426 -0.000007630 0.000115328 18 1 -0.000112212 0.000008810 0.000116192 19 1 -0.000099639 -0.000049009 -0.000014035 20 1 0.000447535 0.000752028 0.000431424 21 1 -0.001771041 -0.000302065 -0.000377943 22 1 0.000134511 -0.000921736 0.000682650 23 1 -0.000066884 0.000070910 0.000657336 ------------------------------------------------------------------- Cartesian Forces: Max 0.006182139 RMS 0.001084034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004533743 RMS 0.000780706 Search for a local minimum. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.14D-03 DEPred=-1.21D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 2.4000D+00 1.3553D+00 Trust test= 9.45D-01 RLast= 4.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00296 0.00320 0.00557 0.01904 Eigenvalues --- 0.02615 0.02825 0.02830 0.02848 0.02855 Eigenvalues --- 0.02857 0.02857 0.02860 0.02864 0.03995 Eigenvalues --- 0.05178 0.05363 0.05521 0.06639 0.07080 Eigenvalues --- 0.09472 0.12962 0.15309 0.15886 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16094 0.16155 0.16240 0.21595 0.21967 Eigenvalues --- 0.22000 0.23233 0.23410 0.26972 0.27518 Eigenvalues --- 0.28603 0.29973 0.32932 0.33196 0.33251 Eigenvalues --- 0.33264 0.33603 0.34544 0.34719 0.34740 Eigenvalues --- 0.34813 0.34813 0.34813 0.34834 0.35111 Eigenvalues --- 0.43981 0.49667 0.50785 0.54575 0.56625 Eigenvalues --- 0.56782 0.57215 0.60670 RFO step: Lambda=-1.19719629D-03 EMin= 2.36457503D-03 Quartic linear search produced a step of 0.48912. Iteration 1 RMS(Cart)= 0.06888578 RMS(Int)= 0.00330104 Iteration 2 RMS(Cart)= 0.00571991 RMS(Int)= 0.00123255 Iteration 3 RMS(Cart)= 0.00001107 RMS(Int)= 0.00123252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74395 0.00013 -0.00108 -0.00502 -0.00610 2.73784 R2 2.06677 0.00154 0.00150 0.00668 0.00818 2.07495 R3 2.06673 -0.00071 -0.00038 -0.00245 -0.00282 2.06391 R4 2.08595 -0.00045 -0.00015 -0.00092 -0.00106 2.08488 R5 2.77078 -0.00037 -0.00173 -0.00883 -0.01057 2.76021 R6 2.64866 -0.00453 -0.00398 -0.01549 -0.01946 2.62919 R7 2.89367 0.00065 0.00114 0.00194 0.00308 2.89675 R8 2.07598 -0.00129 -0.00083 -0.00492 -0.00575 2.07023 R9 2.07118 0.00014 0.00120 0.00193 0.00314 2.07432 R10 2.07283 0.00011 -0.00064 0.00038 -0.00026 2.07257 R11 2.07074 -0.00002 -0.00013 0.00033 0.00020 2.07095 R12 2.06840 0.00025 -0.00055 0.00146 0.00091 2.06932 R13 2.67251 -0.00045 -0.00266 -0.00032 -0.00297 2.66953 R14 2.66971 -0.00053 -0.00353 0.00011 -0.00341 2.66630 R15 2.63243 -0.00063 -0.00401 -0.00176 -0.00577 2.62666 R16 2.04582 0.00082 0.00004 0.00334 0.00338 2.04920 R17 2.63695 0.00027 -0.00445 0.00072 -0.00374 2.63321 R18 2.05511 -0.00001 0.00243 0.00026 0.00269 2.05780 R19 2.63589 -0.00026 -0.00510 -0.00090 -0.00600 2.62989 R20 2.05171 0.00012 0.00231 0.00052 0.00283 2.05454 R21 2.63389 -0.00020 -0.00354 -0.00027 -0.00380 2.63009 R22 2.05517 -0.00002 0.00243 0.00027 0.00269 2.05786 R23 2.04620 0.00072 0.00117 0.00180 0.00297 2.04917 A1 1.93538 0.00021 -0.00126 0.00506 0.00375 1.93914 A2 1.90556 -0.00067 0.00559 -0.00140 0.00416 1.90971 A3 1.98119 -0.00079 -0.00099 -0.00730 -0.00831 1.97288 A4 1.85934 0.00098 0.00150 0.01159 0.01302 1.87236 A5 1.88707 -0.00002 -0.00247 -0.00449 -0.00698 1.88009 A6 1.89088 0.00042 -0.00227 -0.00239 -0.00466 1.88621 A7 2.02863 0.00183 0.00769 0.02816 0.02904 2.05767 A8 2.08187 -0.00288 0.00044 0.00316 -0.00400 2.07787 A9 2.08771 0.00136 0.01640 0.02394 0.03386 2.12158 A10 1.98000 -0.00013 0.00194 0.00023 0.00196 1.98196 A11 1.92450 -0.00035 0.00031 -0.01589 -0.01569 1.90881 A12 1.88059 0.00015 0.00135 0.01228 0.01348 1.89407 A13 1.93544 -0.00045 0.00029 -0.01438 -0.01419 1.92124 A14 1.89488 0.00074 -0.00257 0.01888 0.01618 1.91106 A15 1.84214 0.00009 -0.00159 0.00053 -0.00091 1.84123 A16 1.92891 0.00026 -0.00152 0.00197 0.00044 1.92936 A17 1.92808 0.00027 0.00039 0.00456 0.00496 1.93303 A18 1.95431 -0.00150 0.00045 -0.01274 -0.01229 1.94202 A19 1.88863 -0.00014 -0.00025 -0.00041 -0.00066 1.88796 A20 1.88743 0.00053 0.00053 0.00245 0.00295 1.89038 A21 1.87424 0.00063 0.00043 0.00453 0.00498 1.87923 A22 2.11810 0.00119 0.00896 0.00432 0.01321 2.13131 A23 2.12093 -0.00213 -0.00650 -0.00839 -0.01495 2.10597 A24 2.04392 0.00094 -0.00212 0.00407 0.00192 2.04584 A25 2.11358 -0.00053 0.00059 -0.00302 -0.00242 2.11117 A26 2.10250 0.00004 0.00052 -0.00102 -0.00051 2.10199 A27 2.06696 0.00049 -0.00108 0.00394 0.00285 2.06981 A28 2.11614 -0.00017 0.00038 -0.00006 0.00032 2.11646 A29 2.07074 0.00020 0.00102 0.00090 0.00192 2.07266 A30 2.09630 -0.00003 -0.00140 -0.00085 -0.00226 2.09404 A31 2.06274 0.00051 0.00004 0.00252 0.00255 2.06529 A32 2.11051 -0.00029 -0.00002 -0.00160 -0.00162 2.10889 A33 2.10994 -0.00021 -0.00003 -0.00090 -0.00093 2.10901 A34 2.11703 -0.00042 -0.00044 -0.00160 -0.00204 2.11499 A35 2.09577 0.00010 -0.00102 -0.00019 -0.00121 2.09456 A36 2.07035 0.00032 0.00145 0.00180 0.00325 2.07361 A37 2.11294 -0.00033 0.00154 -0.00188 -0.00033 2.11261 A38 2.10517 -0.00061 -0.00273 -0.00493 -0.00767 2.09750 A39 2.06502 0.00094 0.00116 0.00676 0.00790 2.07292 D1 -2.53895 0.00001 0.07284 0.08704 0.15893 -2.38002 D2 1.03502 -0.00110 0.01681 -0.05174 -0.03403 1.00099 D3 -0.49552 0.00092 0.07730 0.10329 0.17970 -0.31582 D4 3.07845 -0.00019 0.02127 -0.03549 -0.01326 3.06519 D5 1.61588 0.00045 0.07775 0.09437 0.17119 1.78707 D6 -1.09334 -0.00066 0.02172 -0.04441 -0.02177 -1.11511 D7 1.87335 0.00074 -0.08568 -0.03359 -0.12091 1.75243 D8 -2.22707 -0.00023 -0.08360 -0.06502 -0.15022 -2.37729 D9 -0.22483 -0.00021 -0.08458 -0.06588 -0.15218 -0.37701 D10 -1.70215 0.00075 -0.03468 0.10027 0.06725 -1.63490 D11 0.48062 -0.00022 -0.03260 0.06883 0.03794 0.51857 D12 2.48287 -0.00021 -0.03358 0.06797 0.03598 2.51884 D13 3.01827 0.00147 0.03568 0.14164 0.17695 -3.08797 D14 -0.14725 0.00143 0.04740 0.14184 0.18886 0.04161 D15 0.32378 0.00026 -0.01936 -0.00268 -0.02166 0.30212 D16 -2.84173 0.00021 -0.00765 -0.00248 -0.00975 -2.85148 D17 -3.13081 -0.00059 -0.00618 -0.01600 -0.02219 3.13018 D18 -1.04117 -0.00043 -0.00722 -0.01231 -0.01953 -1.06070 D19 1.04696 -0.00043 -0.00611 -0.01189 -0.01802 1.02895 D20 0.97550 0.00033 -0.00829 0.01637 0.00804 0.98353 D21 3.06514 0.00049 -0.00932 0.02007 0.01070 3.07584 D22 -1.12992 0.00049 -0.00822 0.02049 0.01222 -1.11770 D23 -1.04075 0.00003 -0.00502 0.01269 0.00773 -1.03302 D24 1.04889 0.00019 -0.00605 0.01639 0.01040 1.05929 D25 3.13702 0.00019 -0.00495 0.01681 0.01191 -3.13426 D26 3.11565 0.00012 0.00780 0.00872 0.01669 3.13234 D27 -0.00784 0.00023 0.00650 0.01464 0.02128 0.01344 D28 -0.00304 0.00020 -0.00328 0.00870 0.00540 0.00236 D29 -3.12653 0.00031 -0.00458 0.01461 0.00998 -3.11654 D30 -3.11233 -0.00017 -0.00777 -0.00862 -0.01619 -3.12852 D31 0.04124 -0.00013 -0.00439 -0.00436 -0.00863 0.03261 D32 0.00632 -0.00020 0.00377 -0.00842 -0.00468 0.00164 D33 -3.12330 -0.00017 0.00714 -0.00416 0.00289 -3.12042 D34 -0.00104 -0.00008 0.00007 -0.00398 -0.00387 -0.00490 D35 -3.13951 -0.00000 0.00026 0.00003 0.00030 -3.13922 D36 3.12281 -0.00019 0.00137 -0.00983 -0.00840 3.11441 D37 -0.01567 -0.00011 0.00156 -0.00582 -0.00424 -0.01991 D38 0.00192 -0.00005 0.00271 -0.00135 0.00136 0.00328 D39 3.14154 0.00008 0.00087 0.00419 0.00504 -3.13661 D40 3.14035 -0.00013 0.00253 -0.00541 -0.00285 3.13750 D41 -0.00321 0.00000 0.00068 0.00013 0.00083 -0.00238 D42 0.00139 0.00005 -0.00223 0.00163 -0.00062 0.00077 D43 3.13361 0.00011 -0.00278 0.00407 0.00129 3.13490 D44 -3.13823 -0.00008 -0.00038 -0.00391 -0.00430 3.14065 D45 -0.00601 -0.00002 -0.00094 -0.00147 -0.00239 -0.00841 D46 -0.00565 0.00008 -0.00106 0.00344 0.00240 -0.00324 D47 3.12424 0.00004 -0.00438 -0.00081 -0.00516 3.11909 D48 -3.13800 0.00002 -0.00051 0.00104 0.00054 -3.13746 D49 -0.00811 -0.00002 -0.00382 -0.00320 -0.00702 -0.01513 Item Value Threshold Converged? Maximum Force 0.004534 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.313908 0.001800 NO RMS Displacement 0.069785 0.001200 NO Predicted change in Energy=-6.119455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012541 0.166287 0.106129 2 7 0 0.196167 -0.253035 1.477130 3 6 0 1.511676 -0.023955 2.069094 4 6 0 1.568314 1.209366 2.977649 5 1 0 2.572004 1.327851 3.403605 6 1 0 1.326538 2.117939 2.414593 7 1 0 0.852060 1.128691 3.802012 8 1 0 1.819798 -0.915720 2.625850 9 1 0 2.244586 0.083799 1.259069 10 6 0 -0.733750 -1.098363 2.074138 11 6 0 -0.628262 -1.496036 3.425554 12 6 0 -1.577261 -2.332979 4.000827 13 6 0 -2.665721 -2.803021 3.268724 14 6 0 -2.782036 -2.417007 1.936723 15 6 0 -1.838727 -1.583466 1.343062 16 1 0 -1.956223 -1.324331 0.296681 17 1 0 -3.618529 -2.773386 1.337444 18 1 0 -3.406360 -3.453689 3.727111 19 1 0 -1.461967 -2.615129 5.046240 20 1 0 0.187482 -1.135268 4.042245 21 1 0 -0.980988 0.670525 -0.010019 22 1 0 0.762056 0.882523 -0.176444 23 1 0 0.017986 -0.671549 -0.611023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.448804 0.000000 3 C 2.492521 1.460638 0.000000 4 C 3.439875 2.504588 1.532893 0.000000 5 H 4.347695 3.443125 2.175452 1.096755 0.000000 6 H 3.306219 2.788924 2.177465 1.095898 1.775830 7 H 3.915776 2.782883 2.183275 1.095035 1.776682 8 H 3.298059 2.096399 1.095519 2.168640 2.490849 9 H 2.535882 2.087350 1.097683 2.162813 2.500780 10 C 2.447966 1.391309 2.489240 3.382520 4.310685 11 C 3.763112 2.453791 2.930246 3.513512 4.268082 12 C 4.885012 3.720249 4.313319 4.846621 5.565496 13 C 5.085092 4.231151 5.158776 5.840464 6.672036 14 C 4.206493 3.709945 4.917335 5.758442 6.696376 15 C 2.815421 2.434916 3.766219 4.698905 5.672403 16 H 2.456858 2.678417 4.105941 5.101918 6.098515 17 H 4.812583 4.574230 5.866318 6.742100 7.707909 18 H 6.142780 5.318346 6.220867 6.859531 7.662155 19 H 5.851650 4.589928 4.941674 5.299852 5.875224 20 H 4.150549 2.712604 2.623325 2.921878 3.487228 21 H 1.098015 2.109566 3.319396 3.964271 4.970780 22 H 1.092173 2.084234 2.534970 3.271877 4.036209 23 H 1.103272 2.137121 3.135844 4.338194 5.161187 6 7 8 9 10 6 H 0.000000 7 H 1.768805 0.000000 8 H 3.080751 2.549410 0.000000 9 H 2.513120 3.081799 1.745730 0.000000 10 C 3.834748 3.234209 2.618845 3.306407 0.000000 11 C 4.231324 3.036819 2.639942 3.929732 1.412657 12 C 5.546067 4.233708 3.929274 5.288153 2.438836 13 C 6.394022 5.302597 4.908673 6.040163 2.839967 14 C 6.137954 5.409060 4.889339 5.655102 2.439914 15 C 4.986731 4.543409 3.933985 4.411381 1.410947 16 H 5.206850 5.117725 4.455370 4.533852 2.169067 17 H 7.038394 6.425454 5.889508 6.522712 3.416192 18 H 7.427387 6.256034 5.913273 7.109026 3.927179 19 H 6.091245 4.573731 4.417721 5.946883 3.415300 20 H 3.811831 2.371685 2.172287 3.669315 2.173356 21 H 3.646701 4.254593 4.160334 3.515560 2.744776 22 H 2.925468 3.987080 3.493615 2.212816 3.350591 23 H 4.318322 4.838535 3.712612 3.004254 2.820880 11 12 13 14 15 11 C 0.000000 12 C 1.389968 0.000000 13 C 2.425705 1.393434 0.000000 14 C 2.775526 2.391457 1.391676 0.000000 15 C 2.410320 2.773779 2.424749 1.391781 0.000000 16 H 3.403353 3.857678 3.394548 2.136737 1.084375 17 H 3.864391 3.384426 2.153732 1.088973 2.140942 18 H 3.411916 2.162526 1.087214 2.161014 3.411583 19 H 2.138704 1.088940 2.154969 3.383923 3.862617 20 H 1.084388 2.133200 3.394186 3.859289 3.404701 21 H 4.076955 5.046133 5.064978 4.070188 2.765324 22 H 4.534856 5.767274 6.099351 5.283272 3.892824 23 H 4.170296 5.155029 5.176668 4.168664 2.845598 16 17 18 19 20 16 H 0.000000 17 H 2.438485 0.000000 18 H 4.290095 2.493659 0.000000 19 H 4.946591 4.293131 2.494785 0.000000 20 H 4.319775 4.948241 4.288366 2.432833 0.000000 21 H 2.241561 4.542334 6.071055 6.049183 4.587706 22 H 3.533142 5.903139 7.170507 6.667554 4.711576 23 H 2.268822 4.630171 6.187557 6.162174 4.679387 21 22 23 21 H 0.000000 22 H 1.763758 0.000000 23 H 1.777729 1.776975 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578409 1.893354 -0.048263 2 7 0 -1.181932 0.507135 0.093987 3 6 0 -2.181267 -0.443612 0.574482 4 6 0 -2.822155 -1.275539 -0.542174 5 1 0 -3.554013 -1.978765 -0.126565 6 1 0 -3.339065 -0.628964 -1.260322 7 1 0 -2.068855 -1.848485 -1.092967 8 1 0 -1.725592 -1.103477 1.320873 9 1 0 -2.961231 0.111770 1.111244 10 6 0 0.170663 0.183710 0.053705 11 6 0 0.625830 -1.151874 0.121807 12 6 0 1.982731 -1.448501 0.068479 13 6 0 2.938410 -0.442535 -0.059457 14 6 0 2.502731 0.877334 -0.129405 15 6 0 1.148415 1.193053 -0.072778 16 1 0 0.853674 2.235958 -0.109470 17 1 0 3.226498 1.685545 -0.223296 18 1 0 3.997736 -0.682906 -0.105108 19 1 0 2.293589 -2.490768 0.121764 20 1 0 -0.081746 -1.970243 0.196010 21 1 0 -1.205897 2.316413 -0.990544 22 1 0 -2.668372 1.958699 -0.071821 23 1 0 -1.214892 2.532940 0.773926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5559733 0.9237365 0.7085027 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.6404603282 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.48D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000300 0.000372 0.000048 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.529834959 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0099 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 -0.000765823 0.001523620 -0.001659770 2 7 0.001833463 -0.001423566 -0.000988573 3 6 -0.000608465 0.000006894 0.001212808 4 6 0.000581063 0.000923329 0.000049575 5 1 0.000144063 0.000255520 0.000121885 6 1 0.000017657 0.000047818 0.000081515 7 1 0.000196731 -0.000100921 -0.000268748 8 1 -0.000555625 -0.000918245 0.000766394 9 1 -0.001382987 0.000179111 -0.000077567 10 6 0.000590621 0.000750960 -0.000409278 11 6 0.002322666 0.001235973 0.000807166 12 6 0.000665665 -0.000833287 0.003046279 13 6 -0.002128689 -0.002025480 0.001428133 14 6 -0.002181079 -0.000636743 -0.002139598 15 6 -0.001161554 -0.000022342 -0.002341657 16 1 -0.000530531 -0.000128228 0.000894303 17 1 0.000739382 0.000367651 0.000422841 18 1 0.000591493 0.000481904 -0.000297093 19 1 -0.000056272 0.000328469 -0.000857466 20 1 0.000362701 0.000113081 -0.000415282 21 1 0.000230130 -0.000467702 -0.000144976 22 1 0.000533123 -0.000048155 0.000529156 23 1 0.000562266 0.000390338 0.000239953 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046279 RMS 0.001010659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004325745 RMS 0.001027051 Search for a local minimum. Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.25D-04 DEPred=-6.12D-04 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 2.4000D+00 1.4449D+00 Trust test= 6.94D-01 RLast= 4.82D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00240 0.00333 0.00617 0.02199 Eigenvalues --- 0.02635 0.02814 0.02836 0.02849 0.02856 Eigenvalues --- 0.02857 0.02859 0.02860 0.02889 0.04435 Eigenvalues --- 0.05135 0.05436 0.05506 0.06723 0.06966 Eigenvalues --- 0.09479 0.12995 0.15331 0.15930 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16106 0.16141 0.16208 0.21792 0.22002 Eigenvalues --- 0.22176 0.23559 0.24227 0.26867 0.27841 Eigenvalues --- 0.28548 0.30047 0.33067 0.33250 0.33251 Eigenvalues --- 0.33402 0.33600 0.34667 0.34698 0.34804 Eigenvalues --- 0.34813 0.34813 0.34828 0.34968 0.35176 Eigenvalues --- 0.47163 0.49431 0.51188 0.53822 0.56625 Eigenvalues --- 0.56796 0.57518 0.65278 RFO step: Lambda=-5.39461867D-04 EMin= 1.88754451D-03 Quartic linear search produced a step of -0.24998. Iteration 1 RMS(Cart)= 0.05476725 RMS(Int)= 0.00160817 Iteration 2 RMS(Cart)= 0.00215546 RMS(Int)= 0.00019580 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00019579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73784 0.00130 0.00153 0.00024 0.00176 2.73961 R2 2.07495 -0.00040 -0.00204 0.00312 0.00108 2.07602 R3 2.06391 0.00021 0.00071 -0.00097 -0.00026 2.06364 R4 2.08488 -0.00044 0.00027 -0.00151 -0.00125 2.08363 R5 2.76021 -0.00062 0.00264 -0.00745 -0.00481 2.75540 R6 2.62919 0.00081 0.00487 -0.00908 -0.00421 2.62498 R7 2.89675 0.00093 -0.00077 0.00352 0.00275 2.89950 R8 2.07023 0.00098 0.00144 -0.00104 0.00040 2.07063 R9 2.07432 -0.00085 -0.00078 -0.00016 -0.00094 2.07338 R10 2.07257 0.00021 0.00006 0.00032 0.00039 2.07296 R11 2.07095 -0.00001 -0.00005 0.00011 0.00006 2.07101 R12 2.06932 -0.00032 -0.00023 0.00005 -0.00018 2.06914 R13 2.66953 0.00119 0.00074 -0.00026 0.00048 2.67002 R14 2.66630 0.00297 0.00085 0.00240 0.00325 2.66955 R15 2.62666 0.00190 0.00144 -0.00041 0.00103 2.62769 R16 2.04920 0.00007 -0.00085 0.00249 0.00165 2.05084 R17 2.63321 0.00242 0.00093 0.00150 0.00243 2.63564 R18 2.05780 -0.00091 -0.00067 -0.00083 -0.00150 2.05630 R19 2.62989 0.00268 0.00150 0.00079 0.00229 2.63218 R20 2.05454 -0.00082 -0.00071 -0.00053 -0.00124 2.05330 R21 2.63009 0.00178 0.00095 0.00057 0.00152 2.63160 R22 2.05786 -0.00092 -0.00067 -0.00083 -0.00150 2.05636 R23 2.04917 -0.00084 -0.00074 -0.00049 -0.00124 2.04794 A1 1.93914 0.00051 -0.00094 0.00602 0.00509 1.94423 A2 1.90971 -0.00114 -0.00104 -0.00434 -0.00538 1.90433 A3 1.97288 0.00003 0.00208 -0.00497 -0.00290 1.96998 A4 1.87236 0.00047 -0.00325 0.00958 0.00635 1.87871 A5 1.88009 0.00004 0.00175 -0.00170 0.00005 1.88015 A6 1.88621 0.00012 0.00117 -0.00401 -0.00287 1.88334 A7 2.05767 -0.00054 -0.00726 0.01192 0.00533 2.06300 A8 2.07787 0.00398 0.00100 0.01198 0.01382 2.09169 A9 2.12158 -0.00338 -0.00847 0.00177 -0.00614 2.11544 A10 1.98196 0.00174 -0.00049 0.00470 0.00427 1.98622 A11 1.90881 -0.00081 0.00392 -0.01142 -0.00747 1.90133 A12 1.89407 -0.00116 -0.00337 -0.00081 -0.00415 1.88992 A13 1.92124 -0.00006 0.00355 -0.00534 -0.00176 1.91948 A14 1.91106 -0.00046 -0.00404 0.00749 0.00348 1.91453 A15 1.84123 0.00066 0.00023 0.00555 0.00572 1.84695 A16 1.92936 0.00034 -0.00011 0.00200 0.00189 1.93124 A17 1.93303 0.00011 -0.00124 0.00324 0.00200 1.93503 A18 1.94202 -0.00026 0.00307 -0.00868 -0.00561 1.93642 A19 1.88796 -0.00020 0.00017 -0.00078 -0.00062 1.88734 A20 1.89038 -0.00004 -0.00074 0.00153 0.00080 1.89118 A21 1.87923 0.00003 -0.00125 0.00287 0.00162 1.88085 A22 2.13131 -0.00433 -0.00330 -0.00911 -0.01241 2.11890 A23 2.10597 0.00403 0.00374 0.00676 0.01050 2.11648 A24 2.04584 0.00030 -0.00048 0.00242 0.00194 2.04778 A25 2.11117 0.00025 0.00060 -0.00090 -0.00030 2.11087 A26 2.10199 -0.00065 0.00013 -0.00354 -0.00341 2.09858 A27 2.06981 0.00040 -0.00071 0.00448 0.00377 2.07358 A28 2.11646 -0.00020 -0.00008 -0.00076 -0.00084 2.11562 A29 2.07266 0.00001 -0.00048 0.00091 0.00043 2.07309 A30 2.09404 0.00019 0.00056 -0.00016 0.00040 2.09444 A31 2.06529 0.00001 -0.00064 0.00176 0.00113 2.06642 A32 2.10889 -0.00006 0.00041 -0.00135 -0.00094 2.10794 A33 2.10901 0.00005 0.00023 -0.00042 -0.00019 2.10882 A34 2.11499 0.00002 0.00051 -0.00069 -0.00018 2.11481 A35 2.09456 0.00011 0.00030 -0.00017 0.00013 2.09469 A36 2.07361 -0.00012 -0.00081 0.00087 0.00006 2.07366 A37 2.11261 -0.00038 0.00008 -0.00184 -0.00176 2.11085 A38 2.09750 0.00068 0.00192 -0.00054 0.00138 2.09888 A39 2.07292 -0.00030 -0.00197 0.00239 0.00042 2.07334 D1 -2.38002 -0.00026 -0.03973 0.00744 -0.03185 -2.41187 D2 1.00099 -0.00004 0.00851 -0.10857 -0.10049 0.90050 D3 -0.31582 -0.00008 -0.04492 0.02019 -0.02432 -0.34015 D4 3.06519 0.00013 0.00332 -0.09583 -0.09296 2.97223 D5 1.78707 -0.00070 -0.04279 0.00877 -0.03358 1.75349 D6 -1.11511 -0.00048 0.00544 -0.10725 -0.10222 -1.21732 D7 1.75243 -0.00107 0.03023 -0.15671 -0.12597 1.62646 D8 -2.37729 -0.00053 0.03755 -0.16893 -0.13088 -2.50817 D9 -0.37701 -0.00080 0.03804 -0.16885 -0.13026 -0.50727 D10 -1.63490 -0.00021 -0.01681 -0.03611 -0.05345 -1.68835 D11 0.51857 0.00033 -0.00948 -0.04833 -0.05836 0.46021 D12 2.51884 0.00006 -0.00899 -0.04824 -0.05774 2.46111 D13 -3.08797 -0.00067 -0.04423 0.07368 0.02954 -3.05843 D14 0.04161 -0.00061 -0.04721 0.08129 0.03418 0.07579 D15 0.30212 -0.00090 0.00542 -0.04825 -0.04293 0.25919 D16 -2.85148 -0.00084 0.00244 -0.04063 -0.03830 -2.88977 D17 3.13018 0.00028 0.00555 -0.00119 0.00436 3.13454 D18 -1.06070 0.00032 0.00488 0.00124 0.00613 -1.05457 D19 1.02895 0.00027 0.00450 0.00130 0.00580 1.03475 D20 0.98353 0.00013 -0.00201 0.01440 0.01240 0.99593 D21 3.07584 0.00018 -0.00268 0.01683 0.01416 3.09000 D22 -1.11770 0.00012 -0.00305 0.01688 0.01384 -1.10386 D23 -1.03302 -0.00037 -0.00193 0.00643 0.00448 -1.02854 D24 1.05929 -0.00032 -0.00260 0.00886 0.00625 1.06554 D25 -3.13426 -0.00038 -0.00298 0.00891 0.00593 -3.12833 D26 3.13234 0.00018 -0.00417 0.01259 0.00837 3.14071 D27 0.01344 -0.00003 -0.00532 0.01020 0.00485 0.01829 D28 0.00236 0.00009 -0.00135 0.00519 0.00385 0.00621 D29 -3.11654 -0.00011 -0.00250 0.00281 0.00033 -3.11621 D30 -3.12852 -0.00006 0.00405 -0.01058 -0.00658 -3.13510 D31 0.03261 -0.00024 0.00216 -0.01125 -0.00913 0.02348 D32 0.00164 -0.00004 0.00117 -0.00341 -0.00223 -0.00059 D33 -3.12042 -0.00022 -0.00072 -0.00407 -0.00477 -3.12519 D34 -0.00490 -0.00007 0.00097 -0.00368 -0.00272 -0.00763 D35 -3.13922 -0.00005 -0.00007 -0.00112 -0.00120 -3.14041 D36 3.11441 0.00012 0.00210 -0.00144 0.00065 3.11506 D37 -0.01991 0.00014 0.00106 0.00113 0.00218 -0.01772 D38 0.00328 -0.00002 -0.00034 0.00017 -0.00016 0.00311 D39 -3.13661 0.00003 -0.00126 0.00328 0.00203 -3.13458 D40 3.13750 -0.00003 0.00071 -0.00242 -0.00171 3.13579 D41 -0.00238 0.00001 -0.00021 0.00069 0.00048 -0.00190 D42 0.00077 0.00008 0.00016 0.00164 0.00180 0.00257 D43 3.13490 0.00008 -0.00032 0.00268 0.00235 3.13725 D44 3.14065 0.00003 0.00108 -0.00147 -0.00039 3.14026 D45 -0.00841 0.00003 0.00060 -0.00044 0.00016 -0.00825 D46 -0.00324 -0.00005 -0.00060 0.00004 -0.00057 -0.00381 D47 3.11909 0.00014 0.00129 0.00067 0.00195 3.12104 D48 -3.13746 -0.00005 -0.00013 -0.00098 -0.00111 -3.13857 D49 -0.01513 0.00014 0.00176 -0.00035 0.00141 -0.01372 Item Value Threshold Converged? Maximum Force 0.004326 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.197856 0.001800 NO RMS Displacement 0.054922 0.001200 NO Predicted change in Energy=-3.597747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000573 0.195223 0.123517 2 7 0 0.206706 -0.284354 1.475841 3 6 0 1.504404 -0.050984 2.098377 4 6 0 1.568831 1.235409 2.932202 5 1 0 2.562379 1.356056 3.381235 6 1 0 1.366668 2.114572 2.309892 7 1 0 0.826540 1.217897 3.736935 8 1 0 1.760009 -0.914720 2.722278 9 1 0 2.264445 -0.017627 1.307783 10 6 0 -0.734969 -1.117987 2.065627 11 6 0 -0.616969 -1.524313 3.413697 12 6 0 -1.565856 -2.358268 3.994781 13 6 0 -2.668039 -2.813450 3.271422 14 6 0 -2.798631 -2.415759 1.942916 15 6 0 -1.854582 -1.586434 1.342680 16 1 0 -1.983992 -1.316463 0.301134 17 1 0 -3.646213 -2.758618 1.352845 18 1 0 -3.408643 -3.459690 3.734550 19 1 0 -1.440875 -2.648419 5.036057 20 1 0 0.211985 -1.173232 4.019804 21 1 0 -0.994163 0.649237 0.007171 22 1 0 0.742584 0.963140 -0.101336 23 1 0 0.095258 -0.601166 -0.633012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449737 0.000000 3 C 2.495125 1.458093 0.000000 4 C 3.381380 2.507201 1.534347 0.000000 5 H 4.304531 3.445384 2.178255 1.096961 0.000000 6 H 3.214574 2.792131 2.180216 1.095931 1.775626 7 H 3.845357 2.784511 2.180465 1.094942 1.777287 8 H 3.329441 2.088951 1.095730 2.168795 2.496887 9 H 2.564780 2.081749 1.097185 2.166268 2.504990 10 C 2.456755 1.389080 2.480798 3.405425 4.327149 11 C 3.763248 2.443609 2.898446 3.553256 4.290202 12 C 4.894600 3.713240 4.283270 4.885678 5.587035 13 C 5.106544 4.229019 5.139702 5.870214 6.689852 14 C 4.237519 3.713905 4.912478 5.777927 6.710870 15 C 2.845700 2.441731 3.769811 4.712657 5.685376 16 H 2.500139 2.691532 4.123158 5.104618 6.107280 17 H 4.850476 4.580621 5.866512 6.755983 7.719555 18 H 6.165460 5.315569 6.199547 6.889338 7.679151 19 H 5.856093 4.580226 4.904213 5.344966 5.899178 20 H 4.135082 2.694788 2.573261 2.970768 3.511328 21 H 1.098584 2.114396 3.332611 3.932982 4.953069 22 H 1.092034 2.081079 2.539203 3.155814 3.948966 23 H 1.102612 2.135427 3.122319 4.272607 5.102115 6 7 8 9 10 6 H 0.000000 7 H 1.769806 0.000000 8 H 3.082432 2.539478 0.000000 9 H 2.521210 3.081375 1.749293 0.000000 10 C 3.863415 3.269241 2.587937 3.283535 0.000000 11 C 4.288902 3.115753 2.549448 3.873954 1.412911 12 C 5.607570 4.310336 3.842456 5.231612 2.439325 13 C 6.441180 5.355422 4.849159 6.000159 2.839947 14 C 6.165085 5.437262 4.862275 5.638188 2.440895 15 C 5.000939 4.559073 3.926800 4.407806 1.412667 16 H 5.199426 5.111438 4.476704 4.555166 2.170918 17 H 7.056408 6.442210 5.873886 6.515438 3.416880 18 H 7.477008 6.310040 5.849490 7.065474 3.926502 19 H 6.164443 4.666615 4.313345 5.877967 3.415258 20 H 3.881590 2.484993 2.036364 3.592085 2.172230 21 H 3.608774 4.189209 4.171718 3.571390 2.725345 22 H 2.743956 3.847632 3.540382 2.294249 3.348130 23 H 4.201475 4.789592 3.758680 2.968597 2.870371 11 12 13 14 15 11 C 0.000000 12 C 1.390513 0.000000 13 C 2.426728 1.394722 0.000000 14 C 2.778043 2.394408 1.392889 0.000000 15 C 2.413432 2.777180 2.426381 1.392584 0.000000 16 H 3.405878 3.860470 3.395807 2.137179 1.083721 17 H 3.866127 3.386442 2.154243 1.088178 2.141042 18 H 3.412049 2.162572 1.086558 2.161449 3.412511 19 H 2.138806 1.088147 2.155715 3.386024 3.865230 20 H 1.085259 2.136739 3.397783 3.862790 3.407114 21 H 4.058450 5.027221 5.044542 4.049372 2.742651 22 H 4.515668 5.756632 6.104955 5.304349 3.915454 23 H 4.211332 5.221415 5.270163 4.278170 2.945504 16 17 18 19 20 16 H 0.000000 17 H 2.439034 0.000000 18 H 4.290851 2.494084 0.000000 19 H 4.948594 4.294381 2.494834 0.000000 20 H 4.321035 4.950940 4.291644 2.437395 0.000000 21 H 2.220395 4.523017 6.050319 6.030240 4.569181 22 H 3.576701 5.935290 7.176917 6.648583 4.672196 23 H 2.389050 4.753613 6.286818 6.220072 4.689305 21 22 23 21 H 0.000000 22 H 1.768219 0.000000 23 H 1.777690 1.774475 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610204 1.870702 -0.040912 2 7 0 -1.174459 0.498571 0.129741 3 6 0 -2.153540 -0.484654 0.577743 4 6 0 -2.850848 -1.230451 -0.567583 5 1 0 -3.569060 -1.960000 -0.173560 6 1 0 -3.393966 -0.532251 -1.214580 7 1 0 -2.123005 -1.763578 -1.188001 8 1 0 -1.659479 -1.200233 1.244432 9 1 0 -2.901701 0.030332 1.193257 10 6 0 0.178456 0.190009 0.066874 11 6 0 0.632429 -1.146537 0.129102 12 6 0 1.989068 -1.444610 0.064241 13 6 0 2.944569 -0.437935 -0.073139 14 6 0 2.509512 0.883532 -0.140902 15 6 0 1.155421 1.201049 -0.070839 16 1 0 0.861092 2.243372 -0.108040 17 1 0 3.232651 1.690108 -0.244033 18 1 0 4.002440 -0.679446 -0.129610 19 1 0 2.299535 -2.486323 0.114331 20 1 0 -0.078856 -1.962106 0.211010 21 1 0 -1.190483 2.313833 -0.954343 22 1 0 -2.698175 1.891523 -0.132687 23 1 0 -1.328966 2.518144 0.806129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5810943 0.9165262 0.7075309 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.4773656285 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.53D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.005962 -0.001211 -0.001038 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530012022 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0100 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 0.000062824 0.000037961 -0.000460570 2 7 -0.000755958 -0.000688845 -0.000348676 3 6 0.000489498 0.000592692 -0.000051179 4 6 0.000144004 -0.000045155 -0.000154610 5 1 0.000004989 0.000158258 -0.000129978 6 1 0.000039445 0.000108620 0.000122518 7 1 0.000024738 0.000019905 -0.000010156 8 1 0.000376137 0.000322765 -0.001101545 9 1 -0.000035905 0.000373815 -0.000312470 10 6 -0.000032604 0.000017624 0.000114741 11 6 0.000826711 0.000095648 0.001436957 12 6 0.000250985 -0.000451804 0.001643186 13 6 -0.001300243 -0.001240590 0.001075933 14 6 -0.000992086 -0.000072101 -0.001072644 15 6 -0.000090343 0.000351962 -0.000960331 16 1 -0.000020775 0.000007498 -0.000051383 17 1 0.000371295 0.000168788 0.000142594 18 1 0.000309393 0.000153961 -0.000185155 19 1 -0.000075660 0.000157231 -0.000353596 20 1 -0.001237305 -0.000283134 -0.000008307 21 1 0.001292225 -0.000197913 0.000689892 22 1 0.000362146 0.000548307 0.000069207 23 1 -0.000013509 -0.000135494 -0.000094428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643186 RMS 0.000563045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004255215 RMS 0.000832821 Search for a local minimum. Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.77D-04 DEPred=-3.60D-04 R= 4.92D-01 Trust test= 4.92D-01 RLast= 3.14D-01 DXMaxT set to 1.44D+00 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00252 0.00352 0.00664 0.02289 Eigenvalues --- 0.02677 0.02802 0.02835 0.02848 0.02856 Eigenvalues --- 0.02857 0.02858 0.02861 0.03010 0.04236 Eigenvalues --- 0.05119 0.05463 0.05489 0.06718 0.07024 Eigenvalues --- 0.09476 0.13016 0.15316 0.15917 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16070 Eigenvalues --- 0.16082 0.16111 0.16223 0.21661 0.21866 Eigenvalues --- 0.22008 0.23698 0.24301 0.27040 0.28487 Eigenvalues --- 0.29832 0.30022 0.32916 0.33119 0.33251 Eigenvalues --- 0.33253 0.33603 0.34672 0.34741 0.34788 Eigenvalues --- 0.34807 0.34813 0.34830 0.35046 0.36012 Eigenvalues --- 0.48286 0.49685 0.52381 0.53202 0.56634 Eigenvalues --- 0.56788 0.58627 0.62797 RFO step: Lambda=-1.49493980D-04 EMin= 2.30742815D-03 Quartic linear search produced a step of -0.31700. Iteration 1 RMS(Cart)= 0.02581673 RMS(Int)= 0.00047427 Iteration 2 RMS(Cart)= 0.00054961 RMS(Int)= 0.00004310 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73961 -0.00035 -0.00056 0.00151 0.00096 2.74056 R2 2.07602 -0.00132 -0.00034 -0.00289 -0.00323 2.07280 R3 2.06364 0.00062 0.00008 0.00153 0.00161 2.06525 R4 2.08363 0.00016 0.00040 -0.00035 0.00004 2.08368 R5 2.75540 0.00047 0.00152 0.00068 0.00220 2.75760 R6 2.62498 0.00276 0.00134 0.00314 0.00447 2.62945 R7 2.89950 0.00012 -0.00087 0.00156 0.00069 2.90018 R8 2.07063 -0.00079 -0.00013 -0.00011 -0.00024 2.07039 R9 2.07338 0.00021 0.00030 -0.00080 -0.00050 2.07287 R10 2.07296 -0.00003 -0.00012 0.00006 -0.00006 2.07289 R11 2.07101 0.00001 -0.00002 -0.00003 -0.00005 2.07096 R12 2.06914 -0.00002 0.00006 -0.00051 -0.00046 2.06869 R13 2.67002 0.00238 -0.00015 0.00237 0.00222 2.67223 R14 2.66955 0.00103 -0.00103 0.00205 0.00102 2.67058 R15 2.62769 0.00133 -0.00033 0.00211 0.00178 2.62947 R16 2.05084 -0.00104 -0.00052 -0.00158 -0.00210 2.04874 R17 2.63564 0.00108 -0.00077 0.00236 0.00159 2.63723 R18 2.05630 -0.00039 0.00048 -0.00179 -0.00131 2.05499 R19 2.63218 0.00141 -0.00073 0.00297 0.00224 2.63442 R20 2.05330 -0.00038 0.00039 -0.00169 -0.00129 2.05200 R21 2.63160 0.00095 -0.00048 0.00150 0.00101 2.63262 R22 2.05636 -0.00042 0.00048 -0.00186 -0.00139 2.05497 R23 2.04794 0.00005 0.00039 -0.00039 -0.00000 2.04793 A1 1.94423 -0.00067 -0.00161 -0.00209 -0.00371 1.94052 A2 1.90433 -0.00019 0.00171 -0.00386 -0.00216 1.90217 A3 1.96998 0.00026 0.00092 0.00157 0.00250 1.97247 A4 1.87871 0.00005 -0.00201 0.00072 -0.00130 1.87740 A5 1.88015 0.00040 -0.00002 0.00320 0.00318 1.88333 A6 1.88334 0.00017 0.00091 0.00058 0.00150 1.88484 A7 2.06300 -0.00426 -0.00169 -0.01001 -0.01148 2.05152 A8 2.09169 0.00025 -0.00438 0.00741 0.00323 2.09492 A9 2.11544 0.00401 0.00194 0.00469 0.00688 2.12232 A10 1.98622 0.00032 -0.00135 0.00394 0.00256 1.98878 A11 1.90133 0.00006 0.00237 0.00204 0.00437 1.90570 A12 1.88992 -0.00037 0.00132 -0.00912 -0.00781 1.88211 A13 1.91948 0.00023 0.00056 0.00569 0.00622 1.92571 A14 1.91453 -0.00018 -0.00110 -0.00494 -0.00605 1.90849 A15 1.84695 -0.00010 -0.00181 0.00208 0.00029 1.84724 A16 1.93124 0.00007 -0.00060 0.00100 0.00040 1.93165 A17 1.93503 0.00020 -0.00063 0.00090 0.00027 1.93530 A18 1.93642 -0.00000 0.00178 -0.00069 0.00109 1.93750 A19 1.88734 -0.00019 0.00020 -0.00132 -0.00113 1.88622 A20 1.89118 0.00000 -0.00025 0.00023 -0.00003 1.89115 A21 1.88085 -0.00009 -0.00051 -0.00018 -0.00070 1.88015 A22 2.11890 0.00275 0.00393 -0.00039 0.00354 2.12245 A23 2.11648 -0.00196 -0.00333 0.00082 -0.00251 2.11396 A24 2.04778 -0.00079 -0.00062 -0.00043 -0.00105 2.04673 A25 2.11087 0.00030 0.00009 0.00078 0.00087 2.11174 A26 2.09858 0.00044 0.00108 0.00019 0.00127 2.09985 A27 2.07358 -0.00074 -0.00120 -0.00097 -0.00217 2.07141 A28 2.11562 0.00004 0.00027 -0.00043 -0.00016 2.11546 A29 2.07309 -0.00002 -0.00014 -0.00010 -0.00023 2.07285 A30 2.09444 -0.00002 -0.00013 0.00052 0.00039 2.09484 A31 2.06642 -0.00031 -0.00036 -0.00050 -0.00086 2.06556 A32 2.10794 0.00015 0.00030 0.00008 0.00038 2.10832 A33 2.10882 0.00016 0.00006 0.00042 0.00048 2.10930 A34 2.11481 0.00029 0.00006 0.00064 0.00070 2.11551 A35 2.09469 -0.00004 -0.00004 0.00051 0.00047 2.09516 A36 2.07366 -0.00025 -0.00002 -0.00116 -0.00117 2.07249 A37 2.11085 0.00046 0.00056 -0.00008 0.00048 2.11133 A38 2.09888 -0.00022 -0.00044 0.00084 0.00041 2.09928 A39 2.07334 -0.00025 -0.00013 -0.00075 -0.00088 2.07246 D1 -2.41187 0.00056 0.01010 -0.02064 -0.01061 -2.42248 D2 0.90050 0.00011 0.03185 -0.03461 -0.00271 0.89780 D3 -0.34015 0.00009 0.00771 -0.02348 -0.01582 -0.35597 D4 2.97223 -0.00036 0.02947 -0.03745 -0.00792 2.96432 D5 1.75349 0.00034 0.01065 -0.02439 -0.01381 1.73968 D6 -1.21732 -0.00011 0.03240 -0.03836 -0.00591 -1.22323 D7 1.62646 0.00001 0.03993 0.00345 0.04331 1.66978 D8 -2.50817 0.00058 0.04149 0.01510 0.05654 -2.45162 D9 -0.50727 0.00029 0.04129 0.01379 0.05501 -0.45226 D10 -1.68835 0.00006 0.01694 0.01786 0.03487 -1.65348 D11 0.46021 0.00063 0.01850 0.02952 0.04809 0.50830 D12 2.46111 0.00035 0.01830 0.02821 0.04656 2.50767 D13 -3.05843 0.00035 -0.00937 0.00259 -0.00680 -3.06523 D14 0.07579 0.00014 -0.01083 0.00141 -0.00945 0.06635 D15 0.25919 0.00072 0.01361 -0.01035 0.00328 0.26247 D16 -2.88977 0.00052 0.01214 -0.01153 0.00063 -2.88914 D17 3.13454 0.00036 -0.00138 0.02225 0.02087 -3.12777 D18 -1.05457 0.00030 -0.00194 0.02184 0.01990 -1.03467 D19 1.03475 0.00031 -0.00184 0.02175 0.01992 1.05467 D20 0.99593 -0.00012 -0.00393 0.01248 0.00854 1.00447 D21 3.09000 -0.00018 -0.00449 0.01207 0.00757 3.09757 D22 -1.10386 -0.00017 -0.00439 0.01199 0.00759 -1.09628 D23 -1.02854 -0.00002 -0.00142 0.00955 0.00813 -1.02040 D24 1.06554 -0.00008 -0.00198 0.00914 0.00716 1.07270 D25 -3.12833 -0.00007 -0.00188 0.00905 0.00718 -3.12115 D26 3.14071 -0.00007 -0.00265 0.00229 -0.00036 3.14035 D27 0.01829 0.00012 -0.00154 0.00272 0.00119 0.01948 D28 0.00621 0.00013 -0.00122 0.00342 0.00220 0.00841 D29 -3.11621 0.00032 -0.00011 0.00386 0.00375 -3.11246 D30 -3.13510 0.00004 0.00209 -0.00155 0.00054 -3.13456 D31 0.02348 0.00009 0.00289 -0.00290 0.00000 0.02348 D32 -0.00059 -0.00014 0.00071 -0.00269 -0.00198 -0.00257 D33 -3.12519 -0.00009 0.00151 -0.00403 -0.00252 -3.12771 D34 -0.00763 -0.00002 0.00086 -0.00117 -0.00030 -0.00793 D35 -3.14041 0.00003 0.00038 -0.00008 0.00030 -3.14011 D36 3.11506 -0.00019 -0.00021 -0.00158 -0.00179 3.11328 D37 -0.01772 -0.00015 -0.00069 -0.00049 -0.00118 -0.01890 D38 0.00311 -0.00009 0.00005 -0.00192 -0.00187 0.00124 D39 -3.13458 -0.00004 -0.00064 -0.00065 -0.00129 -3.13587 D40 3.13579 -0.00014 0.00054 -0.00302 -0.00248 3.13331 D41 -0.00190 -0.00009 -0.00015 -0.00175 -0.00190 -0.00381 D42 0.00257 0.00009 -0.00057 0.00266 0.00209 0.00466 D43 3.13725 0.00005 -0.00075 0.00170 0.00095 3.13820 D44 3.14026 0.00003 0.00012 0.00139 0.00151 -3.14142 D45 -0.00825 -0.00000 -0.00005 0.00042 0.00037 -0.00787 D46 -0.00381 0.00003 0.00018 -0.00033 -0.00015 -0.00396 D47 3.12104 -0.00001 -0.00062 0.00101 0.00039 3.12143 D48 -3.13857 0.00007 0.00035 0.00061 0.00097 -3.13761 D49 -0.01372 0.00002 -0.00045 0.00195 0.00151 -0.01222 Item Value Threshold Converged? Maximum Force 0.004255 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.099935 0.001800 NO RMS Displacement 0.025827 0.001200 NO Predicted change in Energy=-1.275149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008088 0.183112 0.113111 2 7 0 0.206961 -0.283751 1.471674 3 6 0 1.509065 -0.042007 2.084473 4 6 0 1.564782 1.224061 2.950097 5 1 0 2.568148 1.361149 3.371660 6 1 0 1.320412 2.113246 2.357951 7 1 0 0.848711 1.166594 3.776119 8 1 0 1.798119 -0.919192 2.673831 9 1 0 2.250137 0.035256 1.279445 10 6 0 -0.735669 -1.116400 2.066876 11 6 0 -0.622172 -1.517439 3.418144 12 6 0 -1.573147 -2.349389 4.000944 13 6 0 -2.674114 -2.807950 3.276242 14 6 0 -2.801494 -2.413228 1.945297 15 6 0 -1.855237 -1.586421 1.343822 16 1 0 -1.983740 -1.319629 0.301345 17 1 0 -3.646975 -2.756887 1.354031 18 1 0 -3.415077 -3.452721 3.739240 19 1 0 -1.450933 -2.634143 5.043312 20 1 0 0.202657 -1.163850 4.026426 21 1 0 -0.986281 0.629119 -0.011175 22 1 0 0.746918 0.957319 -0.108551 23 1 0 0.117146 -0.616801 -0.637919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450243 0.000000 3 C 2.487946 1.459259 0.000000 4 C 3.399317 2.510559 1.534710 0.000000 5 H 4.308110 3.448310 2.178842 1.096928 0.000000 6 H 3.238351 2.787625 2.180710 1.095904 1.774852 7 H 3.884779 2.797465 2.181387 1.094701 1.777048 8 H 3.313091 2.093024 1.095605 2.173546 2.505966 9 H 2.531597 2.076845 1.096918 2.161955 2.497296 10 C 2.461525 1.391446 2.488666 3.398515 4.330810 11 C 3.769927 2.449121 2.915090 3.538030 4.297275 12 C 4.901951 3.719255 4.300803 4.870361 5.595928 13 C 5.113322 4.234223 5.154585 5.859327 6.698642 14 C 4.241656 3.716154 4.921685 5.770950 6.716658 15 C 2.849189 2.442531 3.775222 4.709082 5.689167 16 H 2.502207 2.691075 4.124506 5.106687 6.110080 17 H 4.852109 4.580728 5.872722 6.749650 7.723781 18 H 6.171398 5.320093 6.214370 6.877065 7.688136 19 H 5.862811 4.585799 4.922955 5.325581 5.908451 20 H 4.143212 2.702102 2.595461 2.952285 3.521347 21 H 1.096876 2.110923 3.326995 3.953606 4.961189 22 H 1.092886 2.080605 2.527622 3.177323 3.948648 23 H 1.102633 2.137608 3.111148 4.284656 5.098668 6 7 8 9 10 6 H 0.000000 7 H 1.769139 0.000000 8 H 3.086044 2.543014 0.000000 9 H 2.519049 3.078523 1.749173 0.000000 10 C 3.839636 3.262489 2.612923 3.295663 0.000000 11 C 4.252001 3.081506 2.601866 3.903211 1.414085 12 C 5.566617 4.275287 3.895141 5.264085 2.441772 13 C 6.404504 5.334527 4.891950 6.026547 2.842794 14 C 6.135908 5.430565 4.890741 5.653089 2.442167 15 C 4.980034 4.561414 3.944759 4.414530 1.413209 16 H 5.189574 5.126221 4.482354 4.551715 2.171655 17 H 7.028583 6.439830 5.896443 6.525148 3.416877 18 H 7.437258 6.286439 5.893324 7.093040 3.928667 19 H 6.117942 4.619496 4.371708 5.915260 3.416769 20 H 3.843507 2.431257 2.105913 3.629868 2.173141 21 H 3.624392 4.242601 4.166462 3.534512 2.725425 22 H 2.783648 3.891634 3.516813 2.244193 3.351247 23 H 4.228030 4.816577 3.726231 2.941277 2.879724 11 12 13 14 15 11 C 0.000000 12 C 1.391457 0.000000 13 C 2.428173 1.395565 0.000000 14 C 2.778698 2.395537 1.394075 0.000000 15 C 2.414129 2.778848 2.428362 1.393121 0.000000 16 H 3.406968 3.862128 3.397312 2.137115 1.083720 17 H 3.866035 3.387177 2.154985 1.087444 2.140191 18 H 3.413025 2.162992 1.085874 2.162235 3.413825 19 H 2.138935 1.087451 2.156134 3.386815 3.866188 20 H 1.084147 2.135329 3.397301 3.862249 3.407324 21 H 4.062082 5.031205 5.046715 4.047055 2.738561 22 H 4.520665 5.762376 6.110445 5.307552 3.918062 23 H 4.220116 5.232399 5.283268 4.291691 2.959350 16 17 18 19 20 16 H 0.000000 17 H 2.437254 0.000000 18 H 4.291612 2.495433 0.000000 19 H 4.949554 4.295167 2.495703 0.000000 20 H 4.322133 4.949659 4.290618 2.435195 0.000000 21 H 2.211382 4.517534 6.051948 6.034286 4.574990 22 H 3.578966 5.936393 7.181653 6.653633 4.679062 23 H 2.406222 4.766176 6.299092 6.229359 4.697094 21 22 23 21 H 0.000000 22 H 1.766684 0.000000 23 H 1.778391 1.776147 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613394 1.875388 -0.041529 2 7 0 -1.177183 0.502275 0.124260 3 6 0 -2.167217 -0.470558 0.574666 4 6 0 -2.833861 -1.253911 -0.564316 5 1 0 -3.576034 -1.957615 -0.167793 6 1 0 -3.344474 -0.576277 -1.257924 7 1 0 -2.092874 -1.820758 -1.137023 8 1 0 -1.697952 -1.158778 1.286350 9 1 0 -2.934937 0.069517 1.142251 10 6 0 0.177504 0.190053 0.065413 11 6 0 0.633457 -1.146884 0.131319 12 6 0 1.991272 -1.444718 0.069802 13 6 0 2.947016 -0.437189 -0.068182 14 6 0 2.509654 0.884433 -0.142178 15 6 0 1.154685 1.201238 -0.075235 16 1 0 0.860432 2.243378 -0.117752 17 1 0 3.230888 1.691546 -0.246696 18 1 0 4.004643 -0.677556 -0.120811 19 1 0 2.301617 -2.485616 0.122402 20 1 0 -0.075230 -1.963360 0.211972 21 1 0 -1.187231 2.319801 -0.949284 22 1 0 -2.701221 1.892841 -0.145100 23 1 0 -1.342032 2.519834 0.811028 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5690509 0.9166909 0.7065042 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.1134934007 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.002786 0.000937 -0.000582 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530120347 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0100 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 -0.000085519 0.000265283 0.000098738 2 7 -0.000485834 -0.000865021 0.000203274 3 6 0.000068304 0.000589885 -0.000464044 4 6 -0.000141776 -0.000291560 0.000144376 5 1 -0.000007353 -0.000082660 -0.000009495 6 1 -0.000010208 -0.000077576 -0.000089406 7 1 -0.000018790 0.000192617 0.000108185 8 1 -0.000025975 0.000028370 0.000100572 9 1 0.000178096 -0.000160730 0.000093813 10 6 0.000525291 0.000717563 -0.000294185 11 6 0.000509519 0.000089136 0.000294731 12 6 -0.000009721 -0.000115806 0.000244847 13 6 -0.000326260 -0.000251713 0.000294999 14 6 -0.000170790 -0.000001182 -0.000238405 15 6 -0.000048156 0.000044760 -0.000406367 16 1 0.000063674 -0.000011774 -0.000067757 17 1 -0.000058431 -0.000019688 -0.000033957 18 1 -0.000021958 -0.000070939 -0.000007748 19 1 0.000003785 0.000005885 0.000052036 20 1 -0.000000052 0.000037604 -0.000007197 21 1 0.000345325 0.000083334 0.000063472 22 1 -0.000161747 0.000058847 -0.000044543 23 1 -0.000121425 -0.000164635 -0.000035938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865021 RMS 0.000240809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000642865 RMS 0.000142711 Search for a local minimum. Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.08D-04 DEPred=-1.28D-04 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.4300D+00 3.8816D-01 Trust test= 8.50D-01 RLast= 1.29D-01 DXMaxT set to 1.44D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00284 0.00378 0.00651 0.02303 Eigenvalues --- 0.02684 0.02818 0.02838 0.02848 0.02855 Eigenvalues --- 0.02856 0.02858 0.02861 0.03039 0.04407 Eigenvalues --- 0.05147 0.05454 0.05490 0.06717 0.07063 Eigenvalues --- 0.09527 0.13037 0.15376 0.15876 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16076 Eigenvalues --- 0.16108 0.16192 0.16505 0.21557 0.21937 Eigenvalues --- 0.22009 0.23319 0.24314 0.27109 0.28528 Eigenvalues --- 0.29314 0.30039 0.32722 0.33108 0.33252 Eigenvalues --- 0.33253 0.33622 0.34629 0.34700 0.34796 Eigenvalues --- 0.34812 0.34824 0.34868 0.35014 0.35520 Eigenvalues --- 0.48663 0.49795 0.50247 0.52874 0.56675 Eigenvalues --- 0.56776 0.58643 0.61388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-4.12734950D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43085 0.56915 Iteration 1 RMS(Cart)= 0.01580650 RMS(Int)= 0.00015727 Iteration 2 RMS(Cart)= 0.00021568 RMS(Int)= 0.00002889 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74056 0.00000 -0.00054 -0.00073 -0.00127 2.73929 R2 2.07280 -0.00029 0.00184 -0.00232 -0.00049 2.07231 R3 2.06525 -0.00006 -0.00092 0.00098 0.00006 2.06532 R4 2.08368 0.00013 -0.00002 0.00031 0.00029 2.08396 R5 2.75760 0.00002 -0.00125 -0.00065 -0.00191 2.75569 R6 2.62945 -0.00064 -0.00255 -0.00064 -0.00319 2.62626 R7 2.90018 -0.00013 -0.00039 0.00050 0.00011 2.90029 R8 2.07039 0.00002 0.00013 -0.00051 -0.00038 2.07002 R9 2.07287 0.00004 0.00029 -0.00005 0.00023 2.07311 R10 2.07289 -0.00002 0.00004 -0.00003 0.00001 2.07290 R11 2.07096 -0.00001 0.00003 0.00004 0.00007 2.07103 R12 2.06869 0.00008 0.00026 0.00003 0.00029 2.06897 R13 2.67223 0.00044 -0.00126 0.00267 0.00140 2.67364 R14 2.67058 0.00035 -0.00058 0.00177 0.00118 2.67176 R15 2.62947 0.00047 -0.00102 0.00212 0.00110 2.63057 R16 2.04874 0.00001 0.00120 -0.00126 -0.00007 2.04868 R17 2.63723 0.00044 -0.00091 0.00250 0.00159 2.63883 R18 2.05499 0.00005 0.00075 -0.00113 -0.00038 2.05461 R19 2.63442 0.00049 -0.00128 0.00288 0.00160 2.63602 R20 2.05200 0.00005 0.00074 -0.00110 -0.00036 2.05164 R21 2.63262 0.00034 -0.00058 0.00149 0.00092 2.63353 R22 2.05497 0.00007 0.00079 -0.00113 -0.00034 2.05463 R23 2.04793 0.00006 0.00000 0.00027 0.00027 2.04820 A1 1.94052 -0.00002 0.00211 -0.00267 -0.00056 1.93996 A2 1.90217 0.00016 0.00123 -0.00095 0.00028 1.90245 A3 1.97247 -0.00007 -0.00142 0.00149 0.00006 1.97254 A4 1.87740 -0.00019 0.00074 -0.00120 -0.00045 1.87695 A5 1.88333 0.00004 -0.00181 0.00196 0.00015 1.88348 A6 1.88484 0.00007 -0.00085 0.00137 0.00051 1.88535 A7 2.05152 0.00005 0.00653 -0.00529 0.00107 2.05259 A8 2.09492 0.00003 -0.00184 0.00301 0.00100 2.09593 A9 2.12232 -0.00007 -0.00392 0.00698 0.00290 2.12522 A10 1.98878 -0.00011 -0.00145 0.00296 0.00152 1.99030 A11 1.90570 -0.00001 -0.00249 -0.00008 -0.00255 1.90315 A12 1.88211 0.00017 0.00444 -0.00311 0.00134 1.88345 A13 1.92571 -0.00004 -0.00354 0.00190 -0.00163 1.92408 A14 1.90849 0.00005 0.00344 -0.00160 0.00185 1.91033 A15 1.84724 -0.00006 -0.00017 -0.00043 -0.00061 1.84663 A16 1.93165 -0.00012 -0.00023 -0.00004 -0.00027 1.93138 A17 1.93530 -0.00021 -0.00015 -0.00025 -0.00041 1.93490 A18 1.93750 0.00035 -0.00062 0.00149 0.00088 1.93838 A19 1.88622 0.00012 0.00064 -0.00111 -0.00047 1.88575 A20 1.89115 -0.00008 0.00001 0.00015 0.00017 1.89132 A21 1.88015 -0.00006 0.00040 -0.00031 0.00008 1.88024 A22 2.12245 0.00004 -0.00202 0.00268 0.00067 2.12311 A23 2.11396 -0.00015 0.00143 -0.00316 -0.00173 2.11223 A24 2.04673 0.00011 0.00060 0.00049 0.00109 2.04782 A25 2.11174 -0.00010 -0.00050 -0.00032 -0.00081 2.11093 A26 2.09985 0.00003 -0.00072 0.00068 -0.00004 2.09981 A27 2.07141 0.00008 0.00123 -0.00041 0.00083 2.07224 A28 2.11546 0.00004 0.00009 0.00012 0.00022 2.11567 A29 2.07285 -0.00003 0.00013 -0.00037 -0.00024 2.07262 A30 2.09484 -0.00001 -0.00022 0.00023 0.00001 2.09485 A31 2.06556 -0.00004 0.00049 -0.00052 -0.00003 2.06553 A32 2.10832 0.00004 -0.00022 0.00026 0.00005 2.10837 A33 2.10930 0.00000 -0.00027 0.00026 -0.00002 2.10928 A34 2.11551 0.00003 -0.00040 0.00059 0.00019 2.11571 A35 2.09516 -0.00002 -0.00026 0.00036 0.00010 2.09526 A36 2.07249 -0.00001 0.00067 -0.00096 -0.00030 2.07219 A37 2.11133 -0.00003 -0.00027 -0.00039 -0.00066 2.11067 A38 2.09928 -0.00003 -0.00023 -0.00040 -0.00063 2.09866 A39 2.07246 0.00006 0.00050 0.00077 0.00127 2.07373 D1 -2.42248 0.00016 0.00604 0.03343 0.03945 -2.38303 D2 0.89780 0.00008 0.00154 0.00386 0.00543 0.90322 D3 -0.35597 0.00002 0.00900 0.02976 0.03874 -0.31723 D4 2.96432 -0.00006 0.00451 0.00019 0.00471 2.96903 D5 1.73968 0.00017 0.00786 0.03178 0.03962 1.77930 D6 -1.22323 0.00009 0.00336 0.00221 0.00559 -1.21764 D7 1.66978 -0.00001 -0.02465 -0.01349 -0.03814 1.63163 D8 -2.45162 -0.00015 -0.03218 -0.00895 -0.04114 -2.49277 D9 -0.45226 -0.00013 -0.03131 -0.01114 -0.04246 -0.49472 D10 -1.65348 0.00008 -0.01984 0.01612 -0.00372 -1.65720 D11 0.50830 -0.00006 -0.02737 0.02065 -0.00672 0.50159 D12 2.50767 -0.00004 -0.02650 0.01846 -0.00803 2.49964 D13 -3.06523 0.00007 0.00387 0.02285 0.02674 -3.03849 D14 0.06635 0.00013 0.00538 0.02430 0.02971 0.09605 D15 0.26247 -0.00002 -0.00187 -0.00665 -0.00854 0.25393 D16 -2.88914 0.00004 -0.00036 -0.00519 -0.00557 -2.89472 D17 -3.12777 -0.00008 -0.01188 0.00824 -0.00364 -3.13141 D18 -1.03467 -0.00015 -0.01133 0.00666 -0.00467 -1.03934 D19 1.05467 -0.00013 -0.01134 0.00709 -0.00425 1.05041 D20 1.00447 0.00005 -0.00486 0.00471 -0.00014 1.00433 D21 3.09757 -0.00003 -0.00431 0.00313 -0.00117 3.09641 D22 -1.09628 -0.00001 -0.00432 0.00356 -0.00075 -1.09703 D23 -1.02040 0.00011 -0.00463 0.00508 0.00045 -1.01995 D24 1.07270 0.00004 -0.00408 0.00350 -0.00058 1.07212 D25 -3.12115 0.00006 -0.00409 0.00393 -0.00016 -3.12131 D26 3.14035 0.00003 0.00020 0.00315 0.00336 -3.13948 D27 0.01948 0.00005 -0.00068 0.00546 0.00478 0.02426 D28 0.00841 -0.00003 -0.00125 0.00176 0.00051 0.00892 D29 -3.11246 -0.00001 -0.00213 0.00407 0.00194 -3.11053 D30 -3.13456 -0.00003 -0.00031 -0.00272 -0.00302 -3.13758 D31 0.02348 -0.00000 -0.00000 -0.00180 -0.00180 0.02169 D32 -0.00257 0.00003 0.00113 -0.00131 -0.00018 -0.00275 D33 -3.12771 0.00005 0.00143 -0.00039 0.00104 -3.12666 D34 -0.00793 0.00002 0.00017 -0.00045 -0.00028 -0.00821 D35 -3.14011 0.00002 -0.00017 0.00071 0.00054 -3.13957 D36 3.11328 -0.00001 0.00102 -0.00271 -0.00169 3.11159 D37 -0.01890 -0.00001 0.00067 -0.00155 -0.00088 -0.01978 D38 0.00124 0.00000 0.00106 -0.00135 -0.00029 0.00095 D39 -3.13587 -0.00003 0.00073 -0.00120 -0.00047 -3.13634 D40 3.13331 0.00000 0.00141 -0.00253 -0.00112 3.13219 D41 -0.00381 -0.00003 0.00108 -0.00238 -0.00130 -0.00510 D42 0.00466 -0.00000 -0.00119 0.00182 0.00063 0.00529 D43 3.13820 -0.00002 -0.00054 0.00048 -0.00007 3.13814 D44 -3.14142 0.00002 -0.00086 0.00167 0.00081 -3.14060 D45 -0.00787 0.00001 -0.00021 0.00033 0.00012 -0.00776 D46 -0.00396 -0.00001 0.00009 -0.00048 -0.00040 -0.00436 D47 3.12143 -0.00004 -0.00022 -0.00140 -0.00162 3.11981 D48 -3.13761 0.00000 -0.00055 0.00084 0.00029 -3.13732 D49 -0.01222 -0.00002 -0.00086 -0.00008 -0.00094 -0.01315 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.063241 0.001800 NO RMS Displacement 0.015818 0.001200 NO Predicted change in Energy=-2.061928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003802 0.193111 0.123898 2 7 0 0.213717 -0.297601 1.471632 3 6 0 1.511966 -0.048019 2.087061 4 6 0 1.565958 1.229144 2.936447 5 1 0 2.566882 1.368111 3.363179 6 1 0 1.329826 2.111193 2.330378 7 1 0 0.843616 1.186059 3.758074 8 1 0 1.794124 -0.917135 2.691161 9 1 0 2.258815 0.014158 1.285905 10 6 0 -0.731673 -1.123873 2.067401 11 6 0 -0.622322 -1.521721 3.420729 12 6 0 -1.576510 -2.351929 4.002154 13 6 0 -2.676229 -2.811230 3.274410 14 6 0 -2.799168 -2.418592 1.941544 15 6 0 -1.849775 -1.593959 1.340902 16 1 0 -1.973019 -1.329515 0.297046 17 1 0 -3.642846 -2.762593 1.348233 18 1 0 -3.418954 -3.454591 3.736093 19 1 0 -1.458344 -2.633958 5.045520 20 1 0 0.200224 -1.166043 4.030821 21 1 0 -0.982816 0.660908 0.022291 22 1 0 0.754431 0.955844 -0.098058 23 1 0 0.084599 -0.597722 -0.640425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449570 0.000000 3 C 2.487310 1.458250 0.000000 4 C 3.379960 2.511013 1.534770 0.000000 5 H 4.294526 3.448178 2.178704 1.096933 0.000000 6 H 3.210286 2.790239 2.180499 1.095943 1.774587 7 H 3.859854 2.797470 2.182184 1.094854 1.777282 8 H 3.320955 2.090158 1.095405 2.172265 2.504218 9 H 2.543102 2.077044 1.097041 2.163454 2.498632 10 C 2.460198 1.389758 2.488325 3.401623 4.332377 11 C 3.768524 2.448756 2.916445 3.548289 4.304121 12 C 4.900560 3.718698 4.302820 4.882101 5.604880 13 C 5.112177 4.233217 5.156172 5.868134 6.705594 14 C 4.240456 3.714417 4.922059 5.774957 6.719721 15 C 2.847888 2.440417 3.774650 4.709873 5.689492 16 H 2.501238 2.688181 4.122075 5.102699 6.106477 17 H 4.851105 4.578700 5.872551 6.751890 7.725506 18 H 6.170004 5.318897 6.215948 6.886665 7.695957 19 H 5.861106 4.585524 4.925678 5.340239 5.920243 20 H 4.141247 2.702558 2.597854 2.966446 3.531112 21 H 1.096619 2.109745 3.315085 3.912984 4.925650 22 H 1.092918 2.080246 2.521179 3.153013 3.928753 23 H 1.102785 2.137179 3.127096 4.280874 5.104418 6 7 8 9 10 6 H 0.000000 7 H 1.769348 0.000000 8 H 3.084884 2.542674 0.000000 9 H 2.520219 3.080221 1.748710 0.000000 10 C 3.845073 3.267369 2.609879 3.293762 0.000000 11 C 4.265889 3.097555 2.595574 3.900941 1.414828 12 C 5.582211 4.293477 3.890824 5.261757 2.442364 13 C 6.416380 5.348043 4.889973 6.024253 2.843474 14 C 6.141558 5.437202 4.890259 5.650780 2.442677 15 C 4.981674 4.563505 3.944526 4.412434 1.413836 16 H 5.184756 5.122525 4.482546 4.548815 2.171954 17 H 7.031776 6.444186 5.896594 6.522563 3.417241 18 H 7.450162 6.301240 5.891244 7.090324 3.929155 19 H 6.136966 4.642098 4.366811 5.913078 3.417251 20 H 3.861060 2.453717 2.096941 3.628392 2.173759 21 H 3.574759 4.191386 4.162269 3.538810 2.725985 22 H 2.750129 3.864027 3.516924 2.250621 3.350065 23 H 4.208858 4.806743 3.758187 2.968562 2.876709 11 12 13 14 15 11 C 0.000000 12 C 1.392040 0.000000 13 C 2.429563 1.396407 0.000000 14 C 2.780472 2.396967 1.394923 0.000000 15 C 2.416099 2.780549 2.429656 1.393606 0.000000 16 H 3.408624 3.863984 3.399218 2.138454 1.083862 17 H 3.867631 3.388463 2.155660 1.087266 2.140295 18 H 3.414175 2.163621 1.085682 2.162831 3.414852 19 H 2.139147 1.087252 2.156734 3.388046 3.867688 20 H 1.084113 2.136335 3.398938 3.863975 3.408998 21 H 4.055022 5.026825 5.049720 4.057831 2.752232 22 H 4.518366 5.760762 6.110140 5.307999 3.918417 23 H 4.224510 5.233552 5.277094 4.277644 2.942779 16 17 18 19 20 16 H 0.000000 17 H 2.438653 0.000000 18 H 4.293451 2.496170 0.000000 19 H 4.951209 4.296338 2.496403 0.000000 20 H 4.323284 4.951205 4.292175 2.436235 0.000000 21 H 2.240040 4.533679 6.055116 6.026202 4.561320 22 H 3.580217 5.937556 7.181211 6.651274 4.675167 23 H 2.376587 4.747133 6.292098 6.233531 4.707111 21 22 23 21 H 0.000000 22 H 1.766210 0.000000 23 H 1.778403 1.776627 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615568 1.866842 -0.052039 2 7 0 -1.174181 0.499299 0.138376 3 6 0 -2.165195 -0.475418 0.579183 4 6 0 -2.842078 -1.240468 -0.566263 5 1 0 -3.582038 -1.949046 -0.174296 6 1 0 -3.357973 -0.551384 -1.244574 7 1 0 -2.107039 -1.799436 -1.154461 8 1 0 -1.692046 -1.176277 1.275487 9 1 0 -2.926263 0.057398 1.162606 10 6 0 0.178588 0.188017 0.070953 11 6 0 0.636297 -1.149483 0.128706 12 6 0 1.995076 -1.444600 0.062374 13 6 0 2.949420 -0.434204 -0.072828 14 6 0 2.509400 0.887823 -0.139424 15 6 0 1.153689 1.202421 -0.067226 16 1 0 0.856534 2.244160 -0.102399 17 1 0 3.228848 1.696605 -0.241475 18 1 0 4.007163 -0.672442 -0.128765 19 1 0 2.307117 -2.485106 0.108139 20 1 0 -0.071434 -1.967133 0.205289 21 1 0 -1.205278 2.289939 -0.976822 22 1 0 -2.704971 1.880390 -0.138557 23 1 0 -1.331127 2.531657 0.780577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5781251 0.9148266 0.7063679 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.0991101022 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.58D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001027 -0.000381 -0.000099 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530140413 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0100 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 -0.000028682 0.000253074 -0.000210929 2 7 0.000226451 -0.000328432 -0.000031732 3 6 0.000205068 0.000226181 0.000133139 4 6 -0.000083940 -0.000134611 -0.000014150 5 1 -0.000019830 -0.000047032 -0.000015474 6 1 -0.000008478 0.000010830 -0.000014942 7 1 0.000016665 0.000063382 0.000017488 8 1 0.000057243 0.000015148 -0.000019000 9 1 0.000139308 0.000029274 0.000041270 10 6 -0.000134300 -0.000134789 0.000207016 11 6 -0.000232606 -0.000138602 -0.000129994 12 6 -0.000167750 0.000037516 -0.000436220 13 6 0.000303767 0.000298921 -0.000112255 14 6 0.000316473 0.000078851 0.000185863 15 6 -0.000076894 -0.000050640 0.000300028 16 1 -0.000024033 0.000028996 0.000046354 17 1 -0.000170912 -0.000079626 -0.000060680 18 1 -0.000111045 -0.000108768 0.000050748 19 1 0.000000639 -0.000059480 0.000173532 20 1 -0.000004538 0.000001079 0.000036736 21 1 -0.000115208 0.000089700 -0.000201835 22 1 -0.000100400 -0.000085700 -0.000085114 23 1 0.000013004 0.000034728 0.000140153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436220 RMS 0.000146187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464361 RMS 0.000114608 Search for a local minimum. Step number 9 out of a maximum of 121 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= -2.01D-05 DEPred=-2.06D-05 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.4300D+00 3.2408D-01 Trust test= 9.73D-01 RLast= 1.08D-01 DXMaxT set to 1.44D+00 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00245 0.00388 0.00649 0.02408 Eigenvalues --- 0.02680 0.02819 0.02841 0.02849 0.02856 Eigenvalues --- 0.02858 0.02859 0.02871 0.03043 0.04376 Eigenvalues --- 0.05128 0.05451 0.05485 0.06719 0.07308 Eigenvalues --- 0.09583 0.13041 0.15379 0.15854 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16060 0.16089 Eigenvalues --- 0.16117 0.16241 0.16556 0.21852 0.22002 Eigenvalues --- 0.22193 0.23489 0.24331 0.27191 0.28501 Eigenvalues --- 0.29908 0.30468 0.33090 0.33243 0.33252 Eigenvalues --- 0.33482 0.33706 0.34681 0.34740 0.34811 Eigenvalues --- 0.34824 0.34850 0.34883 0.35162 0.36349 Eigenvalues --- 0.48539 0.50033 0.52375 0.54689 0.56659 Eigenvalues --- 0.56952 0.58403 0.61052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-9.46973310D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36398 -0.19564 -0.16833 Iteration 1 RMS(Cart)= 0.00488805 RMS(Int)= 0.00001984 Iteration 2 RMS(Cart)= 0.00002624 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73929 0.00046 -0.00030 0.00178 0.00148 2.74077 R2 2.07231 0.00016 -0.00072 0.00091 0.00019 2.07250 R3 2.06532 -0.00011 0.00029 -0.00054 -0.00024 2.06507 R4 2.08396 -0.00012 0.00011 -0.00045 -0.00034 2.08362 R5 2.75569 0.00035 -0.00032 0.00117 0.00085 2.75654 R6 2.62626 0.00039 -0.00041 0.00032 -0.00009 2.62617 R7 2.90029 -0.00011 0.00016 -0.00029 -0.00013 2.90016 R8 2.07002 -0.00001 -0.00018 0.00005 -0.00013 2.06989 R9 2.07311 0.00007 0.00000 0.00014 0.00014 2.07325 R10 2.07290 -0.00003 -0.00001 -0.00009 -0.00010 2.07281 R11 2.07103 0.00002 0.00002 0.00002 0.00004 2.07107 R12 2.06897 0.00000 0.00003 -0.00002 0.00001 2.06899 R13 2.67364 -0.00012 0.00088 -0.00089 -0.00000 2.67363 R14 2.67176 -0.00011 0.00060 -0.00064 -0.00003 2.67173 R15 2.63057 -0.00011 0.00070 -0.00071 -0.00001 2.63056 R16 2.04868 0.00002 -0.00038 0.00043 0.00005 2.04873 R17 2.63883 -0.00034 0.00085 -0.00111 -0.00026 2.63857 R18 2.05461 0.00018 -0.00036 0.00074 0.00038 2.05499 R19 2.63602 -0.00031 0.00096 -0.00114 -0.00018 2.63584 R20 2.05164 0.00016 -0.00035 0.00070 0.00035 2.05199 R21 2.63353 -0.00019 0.00050 -0.00071 -0.00021 2.63332 R22 2.05463 0.00019 -0.00036 0.00077 0.00042 2.05505 R23 2.04820 -0.00003 0.00010 -0.00006 0.00004 2.04824 A1 1.93996 0.00029 -0.00083 0.00246 0.00164 1.94160 A2 1.90245 0.00014 -0.00026 0.00093 0.00066 1.90311 A3 1.97254 -0.00022 0.00044 -0.00204 -0.00159 1.97095 A4 1.87695 -0.00013 -0.00038 0.00031 -0.00008 1.87688 A5 1.88348 -0.00007 0.00059 -0.00083 -0.00024 1.88324 A6 1.88535 -0.00003 0.00044 -0.00083 -0.00039 1.88497 A7 2.05259 0.00008 -0.00154 0.00198 0.00034 2.05293 A8 2.09593 -0.00016 0.00091 -0.00058 0.00024 2.09616 A9 2.12522 0.00009 0.00221 -0.00059 0.00153 2.12675 A10 1.99030 -0.00014 0.00098 -0.00098 -0.00000 1.99030 A11 1.90315 0.00005 -0.00019 -0.00023 -0.00043 1.90272 A12 1.88345 0.00014 -0.00083 0.00199 0.00117 1.88461 A13 1.92408 0.00002 0.00045 -0.00089 -0.00044 1.92363 A14 1.91033 -0.00003 -0.00035 0.00034 -0.00001 1.91033 A15 1.84663 -0.00004 -0.00017 -0.00011 -0.00028 1.84636 A16 1.93138 -0.00007 -0.00003 -0.00049 -0.00052 1.93086 A17 1.93490 -0.00002 -0.00010 -0.00010 -0.00020 1.93470 A18 1.93838 0.00011 0.00050 0.00028 0.00078 1.93916 A19 1.88575 0.00003 -0.00036 0.00029 -0.00007 1.88569 A20 1.89132 -0.00002 0.00006 -0.00005 0.00001 1.89132 A21 1.88024 -0.00004 -0.00009 0.00009 0.00000 1.88024 A22 2.12311 0.00026 0.00084 0.00017 0.00101 2.12412 A23 2.11223 -0.00007 -0.00105 0.00038 -0.00067 2.11156 A24 2.04782 -0.00020 0.00022 -0.00056 -0.00034 2.04748 A25 2.11093 0.00004 -0.00015 0.00016 0.00001 2.11094 A26 2.09981 0.00001 0.00020 -0.00017 0.00003 2.09984 A27 2.07224 -0.00005 -0.00006 0.00002 -0.00005 2.07219 A28 2.11567 0.00006 0.00005 0.00012 0.00017 2.11585 A29 2.07262 -0.00000 -0.00012 0.00017 0.00004 2.07266 A30 2.09485 -0.00005 0.00007 -0.00029 -0.00022 2.09463 A31 2.06553 -0.00001 -0.00016 0.00005 -0.00010 2.06543 A32 2.10837 0.00002 0.00008 0.00006 0.00014 2.10851 A33 2.10928 -0.00001 0.00007 -0.00012 -0.00004 2.10924 A34 2.11571 -0.00000 0.00019 -0.00025 -0.00007 2.11564 A35 2.09526 -0.00005 0.00011 -0.00033 -0.00022 2.09504 A36 2.07219 0.00005 -0.00031 0.00059 0.00028 2.07248 A37 2.11067 0.00012 -0.00016 0.00048 0.00032 2.11099 A38 2.09866 -0.00006 -0.00016 -0.00023 -0.00039 2.09826 A39 2.07373 -0.00006 0.00032 -0.00024 0.00007 2.07380 D1 -2.38303 -0.00001 0.01257 -0.00215 0.01041 -2.37262 D2 0.90322 -0.00008 0.00152 -0.00830 -0.00677 0.89645 D3 -0.31723 0.00010 0.01144 0.00029 0.01172 -0.30551 D4 2.96903 0.00003 0.00038 -0.00586 -0.00547 2.96356 D5 1.77930 0.00002 0.01210 -0.00143 0.01066 1.78996 D6 -1.21764 -0.00006 0.00104 -0.00758 -0.00653 -1.22416 D7 1.63163 -0.00000 -0.00659 -0.00113 -0.00773 1.62391 D8 -2.49277 -0.00003 -0.00546 -0.00318 -0.00864 -2.50140 D9 -0.49472 0.00002 -0.00619 -0.00237 -0.00857 -0.50328 D10 -1.65720 0.00005 0.00452 0.00514 0.00966 -1.64754 D11 0.50159 0.00002 0.00565 0.00310 0.00875 0.51034 D12 2.49964 0.00007 0.00491 0.00390 0.00882 2.50846 D13 -3.03849 -0.00003 0.00859 -0.00128 0.00733 -3.03116 D14 0.09605 -0.00006 0.00922 -0.00235 0.00689 0.10294 D15 0.25393 -0.00010 -0.00256 -0.00792 -0.01049 0.24344 D16 -2.89472 -0.00013 -0.00192 -0.00899 -0.01093 -2.90565 D17 -3.13141 -0.00003 0.00219 -0.00407 -0.00188 -3.13329 D18 -1.03934 -0.00004 0.00165 -0.00409 -0.00244 -1.04177 D19 1.05041 -0.00003 0.00180 -0.00386 -0.00205 1.04836 D20 1.00433 -0.00001 0.00139 -0.00236 -0.00097 1.00336 D21 3.09641 -0.00003 0.00085 -0.00238 -0.00153 3.09488 D22 -1.09703 -0.00001 0.00100 -0.00215 -0.00115 -1.09818 D23 -1.01995 0.00004 0.00153 -0.00191 -0.00038 -1.02033 D24 1.07212 0.00003 0.00100 -0.00193 -0.00094 1.07118 D25 -3.12131 0.00004 0.00115 -0.00171 -0.00056 -3.12187 D26 -3.13948 -0.00001 0.00116 -0.00059 0.00058 -3.13890 D27 0.02426 -0.00001 0.00194 -0.00107 0.00087 0.02513 D28 0.00892 0.00002 0.00056 0.00044 0.00100 0.00992 D29 -3.11053 0.00002 0.00134 -0.00004 0.00130 -3.10923 D30 -3.13758 0.00001 -0.00101 0.00038 -0.00063 -3.13821 D31 0.02169 -0.00001 -0.00065 -0.00022 -0.00088 0.02081 D32 -0.00275 -0.00002 -0.00040 -0.00064 -0.00104 -0.00379 D33 -3.12666 -0.00004 -0.00004 -0.00125 -0.00129 -3.12795 D34 -0.00821 -0.00001 -0.00015 -0.00024 -0.00039 -0.00859 D35 -3.13957 -0.00000 0.00025 -0.00031 -0.00007 -3.13964 D36 3.11159 -0.00001 -0.00092 0.00024 -0.00068 3.11091 D37 -0.01978 -0.00001 -0.00052 0.00016 -0.00035 -0.02014 D38 0.00095 -0.00000 -0.00042 0.00020 -0.00022 0.00073 D39 -3.13634 -0.00000 -0.00039 0.00011 -0.00028 -3.13662 D40 3.13219 -0.00000 -0.00082 0.00028 -0.00055 3.13165 D41 -0.00510 -0.00001 -0.00079 0.00019 -0.00060 -0.00571 D42 0.00529 -0.00000 0.00058 -0.00040 0.00018 0.00547 D43 3.13814 0.00001 0.00014 0.00040 0.00053 3.13867 D44 -3.14060 -0.00000 0.00055 -0.00031 0.00024 -3.14037 D45 -0.00776 0.00002 0.00010 0.00048 0.00059 -0.00717 D46 -0.00436 0.00002 -0.00017 0.00064 0.00047 -0.00389 D47 3.11981 0.00003 -0.00052 0.00123 0.00071 3.12052 D48 -3.13732 0.00000 0.00027 -0.00015 0.00012 -3.13720 D49 -0.01315 0.00001 -0.00009 0.00045 0.00036 -0.01279 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.015196 0.001800 NO RMS Displacement 0.004887 0.001200 NO Predicted change in Energy=-4.735867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004918 0.192436 0.123349 2 7 0 0.219316 -0.305642 1.468517 3 6 0 1.515392 -0.048415 2.086432 4 6 0 1.560438 1.229006 2.935826 5 1 0 2.559388 1.372303 3.365610 6 1 0 1.322643 2.109815 2.328568 7 1 0 0.835686 1.183388 3.755199 8 1 0 1.800680 -0.915642 2.691651 9 1 0 2.264394 0.017440 1.287481 10 6 0 -0.728002 -1.128035 2.066478 11 6 0 -0.619148 -1.525811 3.419866 12 6 0 -1.575669 -2.352738 4.002119 13 6 0 -2.677511 -2.808409 3.275569 14 6 0 -2.800429 -2.415282 1.942946 15 6 0 -1.848838 -1.593937 1.341534 16 1 0 -1.972449 -1.328368 0.297985 17 1 0 -3.646306 -2.756260 1.350620 18 1 0 -3.422017 -3.449536 3.737930 19 1 0 -1.457783 -2.634945 5.045680 20 1 0 0.204762 -1.172398 4.029485 21 1 0 -0.981571 0.661602 0.025811 22 1 0 0.755591 0.955026 -0.098313 23 1 0 0.082819 -0.595550 -0.643951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450354 0.000000 3 C 2.488621 1.458697 0.000000 4 C 3.377003 2.511324 1.534700 0.000000 5 H 4.292978 3.448246 2.178225 1.096882 0.000000 6 H 3.205579 2.791318 2.180307 1.095962 1.774519 7 H 3.855191 2.797505 2.182687 1.094860 1.777250 8 H 3.323970 2.090184 1.095336 2.171831 2.502908 9 H 2.547755 2.078341 1.097116 2.163444 2.498259 10 C 2.461009 1.389711 2.489737 3.398288 4.329707 11 C 3.769463 2.449407 2.918390 3.545970 4.301755 12 C 4.901125 3.719101 4.305162 4.878631 5.601765 13 C 5.112435 4.233307 5.158687 5.863136 6.701610 14 C 4.240412 3.714097 4.924322 5.769211 6.715460 15 C 2.848072 2.439895 3.776447 4.704672 5.685765 16 H 2.500664 2.686996 4.123331 5.097024 6.102581 17 H 4.851024 4.578478 5.875114 6.745769 7.721130 18 H 6.170335 5.319173 6.218767 6.881641 7.691941 19 H 5.861989 4.586327 4.928189 5.337720 5.917628 20 H 4.142536 2.703707 2.599335 2.966596 3.529943 21 H 1.096719 2.111657 3.314379 3.905374 4.919121 22 H 1.092789 2.081305 2.521369 3.151006 3.927667 23 H 1.102606 2.136633 3.131551 4.281024 5.107095 6 7 8 9 10 6 H 0.000000 7 H 1.769370 0.000000 8 H 3.084435 2.543280 0.000000 9 H 2.519681 3.080629 1.748532 0.000000 10 C 3.841551 3.261836 2.613462 3.297481 0.000000 11 C 4.263714 3.093339 2.599648 3.904292 1.414827 12 C 5.578115 4.287166 3.896448 5.266221 2.442364 13 C 6.409913 5.339199 4.896706 6.029954 2.843615 14 C 6.133916 5.427339 4.896905 5.656872 2.442789 15 C 4.974969 4.554776 3.949922 4.417933 1.413818 16 H 5.177065 5.113401 4.487369 4.554244 2.171715 17 H 7.023214 6.433590 5.903888 6.529454 3.417612 18 H 7.443419 6.292242 5.898464 7.096470 3.929483 19 H 6.134021 4.637349 4.372074 5.917246 3.417455 20 H 3.862085 2.454186 2.098256 3.629929 2.173801 21 H 3.565027 4.181270 4.163571 3.541616 2.726063 22 H 2.746787 3.861103 3.517884 2.252993 3.350598 23 H 4.206190 4.804576 3.765600 2.977491 2.878783 11 12 13 14 15 11 C 0.000000 12 C 1.392035 0.000000 13 C 2.429556 1.396269 0.000000 14 C 2.780367 2.396693 1.394827 0.000000 15 C 2.415832 2.780128 2.429431 1.393495 0.000000 16 H 3.408306 3.863596 3.399065 2.138417 1.083882 17 H 3.867748 3.388335 2.155624 1.087486 2.140553 18 H 3.414375 2.163738 1.085868 2.162873 3.414798 19 H 2.139336 1.087454 2.156645 3.387906 3.867469 20 H 1.084141 2.136325 3.398885 3.863880 3.408819 21 H 4.054101 5.024960 5.047586 4.055967 2.751498 22 H 4.519075 5.761043 6.110051 5.307635 3.918344 23 H 4.227617 5.236817 5.280039 4.279787 2.944525 16 17 18 19 20 16 H 0.000000 17 H 2.438998 0.000000 18 H 4.293462 2.496034 0.000000 19 H 4.951022 4.296256 2.496394 0.000000 20 H 4.323038 4.951329 4.292305 2.436339 0.000000 21 H 2.239620 4.531855 6.052855 6.024374 4.560740 22 H 3.579545 5.937150 7.181179 6.651885 4.676330 23 H 2.376635 4.749037 6.295235 6.237345 4.710480 21 22 23 21 H 0.000000 22 H 1.766136 0.000000 23 H 1.778184 1.776127 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617423 1.865771 -0.052843 2 7 0 -1.174277 0.499256 0.146614 3 6 0 -2.167591 -0.477628 0.578844 4 6 0 -2.836625 -1.240259 -0.572716 5 1 0 -3.576968 -1.951552 -0.186576 6 1 0 -3.350807 -0.549888 -1.251051 7 1 0 -2.097821 -1.795804 -1.159450 8 1 0 -1.697673 -1.180168 1.275534 9 1 0 -2.932950 0.051925 1.159760 10 6 0 0.178193 0.187716 0.075450 11 6 0 0.637227 -1.149338 0.132966 12 6 0 1.996088 -1.443313 0.063433 13 6 0 2.949256 -0.432475 -0.075295 14 6 0 2.507987 0.889008 -0.142429 15 6 0 1.152292 1.202452 -0.067112 16 1 0 0.853978 2.243839 -0.103500 17 1 0 3.226789 1.698242 -0.247726 18 1 0 4.007255 -0.669880 -0.133464 19 1 0 2.309259 -2.483691 0.109192 20 1 0 -0.069591 -1.967621 0.211604 21 1 0 -1.206925 2.285474 -0.979198 22 1 0 -2.706655 1.878194 -0.140051 23 1 0 -1.334375 2.534541 0.776838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5768032 0.9150092 0.7067462 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.0886920386 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000164 0.000182 -0.000346 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.530146653 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0100 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 0.000062398 -0.000094359 0.000057800 2 7 0.000447328 0.000038694 -0.000337012 3 6 -0.000218627 0.000109530 0.000211183 4 6 -0.000027925 -0.000029389 -0.000057437 5 1 0.000007885 -0.000000433 0.000016037 6 1 -0.000003872 0.000026782 0.000007840 7 1 0.000021333 0.000005215 -0.000012232 8 1 0.000023925 -0.000063574 -0.000012631 9 1 -0.000053863 0.000010373 -0.000021001 10 6 -0.000115011 -0.000005036 0.000199495 11 6 -0.000087539 -0.000080849 -0.000128465 12 6 -0.000117081 0.000005122 -0.000218511 13 6 0.000173026 0.000157394 -0.000035077 14 6 0.000156553 0.000020919 0.000070261 15 6 -0.000088393 -0.000043504 0.000146478 16 1 -0.000029418 -0.000015064 0.000047479 17 1 -0.000042120 -0.000016797 -0.000009448 18 1 -0.000023445 -0.000022879 0.000011826 19 1 0.000009897 -0.000015362 0.000046242 20 1 0.000017427 -0.000040298 0.000013513 21 1 -0.000092371 0.000066151 -0.000046870 22 1 0.000002996 -0.000052749 -0.000010459 23 1 -0.000023103 0.000040114 0.000060987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447328 RMS 0.000104118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234597 RMS 0.000057235 Search for a local minimum. Step number 10 out of a maximum of 121 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= -6.24D-06 DEPred=-4.74D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 2.4300D+00 1.0863D-01 Trust test= 1.32D+00 RLast= 3.62D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00237 0.00429 0.00536 0.02244 Eigenvalues --- 0.02680 0.02823 0.02842 0.02850 0.02856 Eigenvalues --- 0.02857 0.02858 0.02867 0.03083 0.04677 Eigenvalues --- 0.05176 0.05446 0.05510 0.06722 0.07266 Eigenvalues --- 0.09785 0.13063 0.15367 0.15851 0.15994 Eigenvalues --- 0.15998 0.16000 0.16000 0.16064 0.16080 Eigenvalues --- 0.16112 0.16468 0.16724 0.21874 0.21995 Eigenvalues --- 0.22219 0.23873 0.24285 0.28244 0.29344 Eigenvalues --- 0.29957 0.32218 0.33111 0.33241 0.33252 Eigenvalues --- 0.33513 0.34180 0.34701 0.34752 0.34811 Eigenvalues --- 0.34821 0.34870 0.35094 0.35754 0.36580 Eigenvalues --- 0.48896 0.50038 0.53376 0.54205 0.56492 Eigenvalues --- 0.56756 0.57836 0.63411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.13045600D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.15003 -0.73801 -0.21064 -0.20138 Iteration 1 RMS(Cart)= 0.00971567 RMS(Int)= 0.00006877 Iteration 2 RMS(Cart)= 0.00009119 RMS(Int)= 0.00005263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74077 -0.00006 0.00137 -0.00070 0.00067 2.74145 R2 2.07250 0.00012 -0.00063 0.00114 0.00051 2.07300 R3 2.06507 -0.00003 0.00007 -0.00035 -0.00028 2.06479 R4 2.08362 -0.00007 -0.00026 -0.00026 -0.00052 2.08310 R5 2.75654 -0.00016 0.00063 -0.00091 -0.00028 2.75626 R6 2.62617 0.00019 -0.00052 0.00000 -0.00051 2.62566 R7 2.90016 -0.00002 0.00003 -0.00009 -0.00005 2.90011 R8 2.06989 0.00005 -0.00035 0.00032 -0.00004 2.06985 R9 2.07325 -0.00002 0.00016 -0.00013 0.00003 2.07328 R10 2.07281 0.00001 -0.00012 0.00010 -0.00002 2.07279 R11 2.07107 0.00002 0.00006 0.00006 0.00012 2.07119 R12 2.06899 -0.00002 0.00004 -0.00008 -0.00004 2.06895 R13 2.67363 -0.00013 0.00102 -0.00088 0.00014 2.67378 R14 2.67173 -0.00003 0.00066 -0.00047 0.00018 2.67191 R15 2.63056 -0.00010 0.00080 -0.00069 0.00011 2.63067 R16 2.04873 0.00001 -0.00039 0.00036 -0.00003 2.04870 R17 2.63857 -0.00023 0.00068 -0.00091 -0.00023 2.63834 R18 2.05499 0.00005 0.00002 0.00029 0.00031 2.05530 R19 2.63584 -0.00017 0.00090 -0.00091 -0.00000 2.63584 R20 2.05199 0.00003 -0.00001 0.00024 0.00023 2.05223 R21 2.63332 -0.00014 0.00034 -0.00058 -0.00023 2.63309 R22 2.05505 0.00004 0.00006 0.00026 0.00032 2.05537 R23 2.04824 -0.00005 0.00015 -0.00012 0.00003 2.04827 A1 1.94160 0.00007 0.00091 0.00081 0.00172 1.94332 A2 1.90311 -0.00000 0.00044 -0.00007 0.00037 1.90348 A3 1.97095 -0.00004 -0.00130 -0.00039 -0.00169 1.96926 A4 1.87688 -0.00001 -0.00054 0.00073 0.00019 1.87707 A5 1.88324 -0.00002 0.00043 -0.00065 -0.00022 1.88302 A6 1.88497 -0.00000 0.00007 -0.00042 -0.00035 1.88461 A7 2.05293 0.00014 -0.00148 0.00306 0.00127 2.05420 A8 2.09616 0.00000 0.00134 -0.00105 -0.00003 2.09613 A9 2.12675 -0.00014 0.00434 -0.00218 0.00186 2.12861 A10 1.99030 0.00002 0.00114 -0.00036 0.00078 1.99108 A11 1.90272 -0.00001 -0.00066 -0.00002 -0.00069 1.90203 A12 1.88461 -0.00004 0.00032 -0.00036 -0.00005 1.88457 A13 1.92363 0.00003 0.00007 0.00016 0.00023 1.92386 A14 1.91033 0.00001 -0.00046 0.00044 -0.00002 1.91030 A15 1.84636 0.00000 -0.00051 0.00017 -0.00034 1.84602 A16 1.93086 -0.00000 -0.00063 0.00021 -0.00042 1.93043 A17 1.93470 0.00003 -0.00034 0.00045 0.00011 1.93480 A18 1.93916 0.00000 0.00148 -0.00069 0.00078 1.93994 A19 1.88569 -0.00001 -0.00049 0.00022 -0.00027 1.88541 A20 1.89132 -0.00001 0.00007 -0.00021 -0.00013 1.89119 A21 1.88024 -0.00001 -0.00010 0.00002 -0.00009 1.88015 A22 2.12412 0.00001 0.00215 -0.00058 0.00157 2.12569 A23 2.11156 0.00009 -0.00200 0.00070 -0.00130 2.11026 A24 2.04748 -0.00010 -0.00016 -0.00011 -0.00027 2.04721 A25 2.11094 0.00003 -0.00015 0.00000 -0.00014 2.11079 A26 2.09984 0.00001 0.00028 -0.00001 0.00027 2.10011 A27 2.07219 -0.00004 -0.00015 0.00003 -0.00012 2.07207 A28 2.11585 0.00003 0.00025 0.00005 0.00030 2.11614 A29 2.07266 -0.00002 -0.00009 -0.00003 -0.00012 2.07254 A30 2.09463 -0.00001 -0.00017 -0.00001 -0.00018 2.09445 A31 2.06543 0.00000 -0.00030 0.00017 -0.00013 2.06529 A32 2.10851 0.00000 0.00026 -0.00009 0.00017 2.10869 A33 2.10924 -0.00000 0.00004 -0.00008 -0.00004 2.10920 A34 2.11564 -0.00000 0.00015 -0.00020 -0.00006 2.11558 A35 2.09504 -0.00002 -0.00012 -0.00008 -0.00019 2.09485 A36 2.07248 0.00002 -0.00003 0.00028 0.00025 2.07273 A37 2.11099 0.00004 0.00020 0.00011 0.00030 2.11129 A38 2.09826 0.00001 -0.00063 0.00012 -0.00051 2.09775 A39 2.07380 -0.00005 0.00043 -0.00022 0.00021 2.07402 D1 -2.37262 0.00003 0.02609 0.00208 0.02814 -2.34448 D2 0.89645 -0.00000 -0.00609 0.00369 -0.00237 0.89408 D3 -0.30551 0.00006 0.02625 0.00343 0.02965 -0.27586 D4 2.96356 0.00003 -0.00594 0.00504 -0.00086 2.96270 D5 1.78996 0.00003 0.02580 0.00260 0.02837 1.81833 D6 -1.22416 -0.00000 -0.00639 0.00421 -0.00214 -1.22630 D7 1.62391 -0.00003 -0.01588 0.00145 -0.01445 1.60945 D8 -2.50140 0.00001 -0.01550 0.00139 -0.01412 -2.51553 D9 -0.50328 -0.00001 -0.01627 0.00138 -0.01490 -0.51819 D10 -1.64754 0.00001 0.01660 -0.00009 0.01652 -1.63102 D11 0.51034 0.00005 0.01698 -0.00015 0.01685 0.52718 D12 2.50846 0.00003 0.01621 -0.00016 0.01607 2.52452 D13 -3.03116 -0.00008 0.01808 -0.00801 0.01011 -3.02105 D14 0.10294 -0.00006 0.01826 -0.00712 0.01118 0.11412 D15 0.24344 -0.00013 -0.01492 -0.00673 -0.02169 0.22175 D16 -2.90565 -0.00011 -0.01474 -0.00584 -0.02062 -2.92626 D17 -3.13329 0.00001 0.00054 -0.00166 -0.00111 -3.13440 D18 -1.04177 0.00002 -0.00072 -0.00094 -0.00166 -1.04343 D19 1.04836 0.00002 -0.00010 -0.00108 -0.00118 1.04718 D20 1.00336 -0.00001 0.00054 -0.00150 -0.00095 1.00241 D21 3.09488 0.00000 -0.00072 -0.00078 -0.00150 3.09338 D22 -1.09818 0.00000 -0.00010 -0.00092 -0.00102 -1.09920 D23 -1.02033 -0.00003 0.00139 -0.00205 -0.00066 -1.02099 D24 1.07118 -0.00002 0.00013 -0.00133 -0.00120 1.06998 D25 -3.12187 -0.00002 0.00074 -0.00147 -0.00073 -3.12259 D26 -3.13890 0.00001 0.00197 -0.00011 0.00186 -3.13703 D27 0.02513 -0.00001 0.00321 -0.00143 0.00179 0.02692 D28 0.00992 -0.00001 0.00180 -0.00097 0.00083 0.01075 D29 -3.10923 -0.00003 0.00304 -0.00229 0.00076 -3.10848 D30 -3.13821 -0.00001 -0.00185 -0.00016 -0.00201 -3.14022 D31 0.02081 -0.00002 -0.00175 -0.00046 -0.00221 0.01860 D32 -0.00379 0.00000 -0.00167 0.00069 -0.00098 -0.00477 D33 -3.12795 0.00000 -0.00156 0.00039 -0.00117 -3.12913 D34 -0.00859 0.00000 -0.00062 0.00030 -0.00032 -0.00892 D35 -3.13964 -0.00000 0.00021 -0.00028 -0.00008 -3.13972 D36 3.11091 0.00002 -0.00184 0.00159 -0.00024 3.11067 D37 -0.02014 0.00001 -0.00101 0.00101 0.00000 -0.02014 D38 0.00073 0.00001 -0.00075 0.00067 -0.00008 0.00066 D39 -3.13662 -0.00000 -0.00077 0.00026 -0.00051 -3.13713 D40 3.13165 0.00001 -0.00159 0.00127 -0.00032 3.13132 D41 -0.00571 0.00000 -0.00161 0.00085 -0.00076 -0.00646 D42 0.00547 -0.00001 0.00089 -0.00096 -0.00007 0.00540 D43 3.13867 -0.00000 0.00078 -0.00029 0.00049 3.13916 D44 -3.14037 -0.00000 0.00091 -0.00055 0.00037 -3.14000 D45 -0.00717 0.00001 0.00080 0.00013 0.00093 -0.00624 D46 -0.00389 0.00001 0.00034 0.00028 0.00062 -0.00327 D47 3.12052 0.00001 0.00023 0.00058 0.00080 3.12132 D48 -3.13720 -0.00000 0.00045 -0.00039 0.00007 -3.13713 D49 -0.01279 0.00000 0.00034 -0.00009 0.00025 -0.01254 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.028343 0.001800 NO RMS Displacement 0.009720 0.001200 NO Predicted change in Energy=-5.422166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007840 0.189655 0.122881 2 7 0 0.229354 -0.319615 1.463080 3 6 0 1.519798 -0.048706 2.086562 4 6 0 1.549382 1.230070 2.934544 5 1 0 2.544959 1.382160 3.369085 6 1 0 1.307645 2.108229 2.324894 7 1 0 0.821031 1.179977 3.750433 8 1 0 1.810362 -0.912679 2.693883 9 1 0 2.271874 0.022974 1.290986 10 6 0 -0.721597 -1.134544 2.064851 11 6 0 -0.612592 -1.533559 3.417940 12 6 0 -1.573113 -2.355010 4.001498 13 6 0 -2.679207 -2.803503 3.277177 14 6 0 -2.802531 -2.408707 1.945087 15 6 0 -1.847305 -1.592764 1.342375 16 1 0 -1.971641 -1.324946 0.299469 17 1 0 -3.652161 -2.743894 1.354520 18 1 0 -3.426530 -3.440804 3.740569 19 1 0 -1.454935 -2.638477 5.044854 20 1 0 0.214490 -1.185573 4.026355 21 1 0 -0.974842 0.669301 0.035378 22 1 0 0.764444 0.945420 -0.101251 23 1 0 0.071581 -0.594955 -0.648777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.450710 0.000000 3 C 2.489754 1.458549 0.000000 4 C 3.371093 2.511813 1.534671 0.000000 5 H 4.289159 3.448321 2.177888 1.096873 0.000000 6 H 3.196761 2.792823 2.180408 1.096026 1.774389 7 H 3.847226 2.798364 2.183209 1.094842 1.777142 8 H 3.327805 2.089542 1.095316 2.171958 2.502362 9 H 2.553058 2.078189 1.097132 2.163414 2.498091 10 C 2.461063 1.389441 2.490656 3.391918 4.324952 11 C 3.769857 2.450308 2.919665 3.541955 4.298131 12 C 4.900857 3.719581 4.307217 4.872490 5.596865 13 C 5.111634 4.233247 5.161212 5.853893 6.694784 14 C 4.239116 3.713349 4.926677 5.758373 6.707763 15 C 2.847059 2.438850 3.778268 4.694771 5.678883 16 H 2.498709 2.684970 4.124637 5.086190 6.095133 17 H 4.849562 4.577671 5.877846 6.733863 7.712787 18 H 6.169506 5.319236 6.221594 6.872150 7.684899 19 H 5.862070 4.587271 4.930258 5.333384 5.913787 20 H 4.143799 2.705639 2.599826 2.968049 3.529354 21 H 1.096986 2.113380 3.308491 3.884756 4.900078 22 H 1.092642 2.081770 2.519001 3.148524 3.924819 23 H 1.102330 2.135566 3.142896 4.284250 5.115642 6 7 8 9 10 6 H 0.000000 7 H 1.769351 0.000000 8 H 3.084601 2.544462 0.000000 9 H 2.519324 3.080987 1.748303 0.000000 10 C 3.834191 3.252367 2.618344 3.301452 0.000000 11 C 4.259657 3.086925 2.603931 3.907285 1.414901 12 C 5.570482 4.276809 3.903598 5.271206 2.442379 13 C 6.397417 5.323885 4.906289 6.037146 2.843835 14 C 6.118865 5.410002 4.906890 5.664848 2.442973 15 C 4.961492 4.539477 3.958234 4.425030 1.413915 16 H 5.161662 5.097333 4.495190 4.561515 2.171505 17 H 7.006026 6.414562 5.914930 6.538638 3.418008 18 H 7.430230 6.276424 5.908639 7.104227 3.929826 19 H 6.128723 4.629918 4.378083 5.921483 3.417604 20 H 3.865112 2.457611 2.096845 3.629830 2.174020 21 H 3.538664 4.157833 4.162651 3.540544 2.727040 22 H 2.744699 3.859233 3.515573 2.249794 3.350607 23 H 4.204495 4.802614 3.781228 2.997633 2.878205 11 12 13 14 15 11 C 0.000000 12 C 1.392093 0.000000 13 C 2.429706 1.396148 0.000000 14 C 2.780469 2.396492 1.394825 0.000000 15 C 2.415780 2.779772 2.429282 1.393371 0.000000 16 H 3.408136 3.863272 3.399048 2.138451 1.083899 17 H 3.868022 3.388239 2.155645 1.087654 2.140737 18 H 3.414663 2.163836 1.085991 2.162950 3.414754 19 H 2.139447 1.087617 2.156561 3.387825 3.867276 20 H 1.084125 2.136288 3.398889 3.863955 3.408893 21 H 4.052843 5.023394 5.047226 4.057286 2.754336 22 H 4.519543 5.761038 6.109577 5.306692 3.917610 23 H 4.229333 5.237162 5.278033 4.275318 2.939801 16 17 18 19 20 16 H 0.000000 17 H 2.439404 0.000000 18 H 4.293568 2.495962 0.000000 19 H 4.950861 4.296217 2.496413 0.000000 20 H 4.322994 4.951571 4.292409 2.436237 0.000000 21 H 2.245078 4.534101 6.052452 6.022186 4.558834 22 H 3.577891 5.936052 7.180725 6.652245 4.677683 23 H 2.367871 4.743141 6.293012 6.238883 4.714458 21 22 23 21 H 0.000000 22 H 1.766359 0.000000 23 H 1.778036 1.775556 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619975 1.863200 -0.052169 2 7 0 -1.174509 0.499198 0.161414 3 6 0 -2.170383 -0.481940 0.577309 4 6 0 -2.827071 -1.238943 -0.584984 5 1 0 -3.568991 -1.954318 -0.209583 6 1 0 -3.337362 -0.545688 -1.263418 7 1 0 -2.082234 -1.789210 -1.169024 8 1 0 -1.705792 -1.187537 1.274450 9 1 0 -2.942233 0.042630 1.154173 10 6 0 0.177161 0.187209 0.082694 11 6 0 0.638422 -1.149102 0.141472 12 6 0 1.997464 -1.441116 0.066284 13 6 0 2.948550 -0.429532 -0.079877 14 6 0 2.505047 0.891109 -0.148797 15 6 0 1.149365 1.202708 -0.068094 16 1 0 0.849027 2.243445 -0.106851 17 1 0 3.222402 1.701020 -0.260325 18 1 0 4.006769 -0.665535 -0.141943 19 1 0 2.312434 -2.481065 0.113308 20 1 0 -0.066597 -1.968371 0.225595 21 1 0 -1.216477 2.273375 -0.986153 22 1 0 -2.709706 1.874477 -0.131066 23 1 0 -1.331150 2.540833 0.767908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5750138 0.9156714 0.7077014 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.1443882777 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000307 0.000249 -0.000576 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530154407 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0100 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 0.000072993 -0.000241511 0.000169530 2 7 0.000535541 0.000259710 -0.000457585 3 6 -0.000399868 0.000002114 0.000203089 4 6 0.000046791 0.000086626 -0.000023999 5 1 0.000010527 0.000025156 0.000036133 6 1 0.000007660 -0.000003634 0.000012029 7 1 0.000008858 -0.000056465 -0.000022115 8 1 0.000013204 -0.000060320 0.000018808 9 1 -0.000145053 0.000003236 -0.000029367 10 6 -0.000164404 -0.000002649 0.000213237 11 6 -0.000031813 -0.000028520 -0.000183376 12 6 -0.000062585 0.000001562 -0.000044639 13 6 0.000104883 0.000054550 -0.000027650 14 6 0.000038977 -0.000027645 0.000016354 15 6 -0.000095455 -0.000030822 0.000070201 16 1 -0.000057772 -0.000047818 0.000061983 17 1 0.000058483 0.000029008 0.000026871 18 1 0.000031971 0.000047894 -0.000006275 19 1 0.000013974 0.000015245 -0.000054432 20 1 0.000044798 -0.000071673 0.000000780 21 1 -0.000070013 0.000036775 0.000007871 22 1 0.000078718 -0.000031723 0.000008141 23 1 -0.000040414 0.000040907 0.000004411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535541 RMS 0.000125741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361768 RMS 0.000087685 Search for a local minimum. Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.75D-06 DEPred=-5.42D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 2.4300D+00 2.1444D-01 Trust test= 1.43D+00 RLast= 7.15D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00236 0.00469 0.00499 0.02163 Eigenvalues --- 0.02678 0.02823 0.02842 0.02851 0.02856 Eigenvalues --- 0.02857 0.02860 0.02872 0.03120 0.04701 Eigenvalues --- 0.05184 0.05442 0.05533 0.06728 0.07263 Eigenvalues --- 0.09810 0.13129 0.15340 0.15868 0.15995 Eigenvalues --- 0.16000 0.16000 0.16045 0.16071 0.16090 Eigenvalues --- 0.16134 0.16453 0.17348 0.21873 0.22014 Eigenvalues --- 0.22319 0.23769 0.24262 0.28206 0.29431 Eigenvalues --- 0.30114 0.32232 0.33102 0.33242 0.33252 Eigenvalues --- 0.33522 0.34453 0.34708 0.34754 0.34814 Eigenvalues --- 0.34840 0.34871 0.35094 0.35664 0.40198 Eigenvalues --- 0.49596 0.50066 0.52678 0.55132 0.56368 Eigenvalues --- 0.56763 0.57659 0.82129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-3.14530496D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.06638 3.00000 -1.65209 -0.28138 -0.13290 Iteration 1 RMS(Cart)= 0.01474959 RMS(Int)= 0.00018649 Iteration 2 RMS(Cart)= 0.00023108 RMS(Int)= 0.00015287 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74145 -0.00025 0.00203 -0.00051 0.00152 2.74297 R2 2.07300 0.00008 -0.00071 0.00147 0.00075 2.07376 R3 2.06479 0.00003 -0.00001 -0.00052 -0.00053 2.06427 R4 2.08310 -0.00003 -0.00009 -0.00079 -0.00088 2.08222 R5 2.75626 -0.00032 0.00151 -0.00171 -0.00020 2.75606 R6 2.62566 0.00015 -0.00043 -0.00051 -0.00095 2.62472 R7 2.90011 0.00005 -0.00009 -0.00010 -0.00019 2.89992 R8 2.06985 0.00006 -0.00042 0.00030 -0.00012 2.06972 R9 2.07328 -0.00008 0.00030 -0.00014 0.00016 2.07344 R10 2.07279 0.00003 -0.00019 0.00013 -0.00006 2.07273 R11 2.07119 -0.00001 -0.00001 0.00024 0.00023 2.07142 R12 2.06895 -0.00002 0.00012 -0.00016 -0.00005 2.06890 R13 2.67378 -0.00018 0.00074 -0.00048 0.00026 2.67404 R14 2.67191 0.00003 0.00039 -0.00013 0.00026 2.67217 R15 2.63067 -0.00012 0.00057 -0.00038 0.00019 2.63087 R16 2.04870 0.00001 -0.00017 0.00019 0.00002 2.04872 R17 2.63834 -0.00017 0.00055 -0.00092 -0.00038 2.63796 R18 2.05530 -0.00006 0.00017 0.00048 0.00065 2.05595 R19 2.63584 -0.00012 0.00059 -0.00064 -0.00004 2.63579 R20 2.05223 -0.00005 0.00018 0.00033 0.00052 2.05274 R21 2.63309 -0.00012 0.00030 -0.00069 -0.00039 2.63270 R22 2.05537 -0.00007 0.00024 0.00045 0.00069 2.05606 R23 2.04827 -0.00006 0.00016 -0.00008 0.00008 2.04835 A1 1.94332 -0.00001 0.00105 0.00197 0.00302 1.94634 A2 1.90348 -0.00007 0.00085 -0.00009 0.00076 1.90424 A3 1.96926 0.00005 -0.00135 -0.00170 -0.00305 1.96621 A4 1.87707 0.00005 -0.00070 0.00089 0.00018 1.87725 A5 1.88302 -0.00002 0.00020 -0.00049 -0.00029 1.88273 A6 1.88461 -0.00000 -0.00006 -0.00054 -0.00060 1.88401 A7 2.05420 0.00021 -0.00156 0.00350 0.00102 2.05522 A8 2.09613 0.00015 0.00136 -0.00098 -0.00054 2.09559 A9 2.12861 -0.00036 0.00354 0.00015 0.00278 2.13139 A10 1.99108 0.00010 0.00024 0.00077 0.00101 1.99209 A11 1.90203 -0.00002 -0.00072 -0.00063 -0.00135 1.90068 A12 1.88457 -0.00013 0.00197 -0.00153 0.00043 1.88500 A13 1.92386 -0.00002 -0.00098 0.00128 0.00031 1.92417 A14 1.91030 0.00003 -0.00003 0.00009 0.00006 1.91036 A15 1.84602 0.00003 -0.00047 -0.00011 -0.00057 1.84544 A16 1.93043 0.00006 -0.00075 -0.00019 -0.00094 1.92950 A17 1.93480 0.00002 -0.00065 0.00084 0.00019 1.93499 A18 1.93994 -0.00010 0.00139 0.00014 0.00152 1.94146 A19 1.88541 -0.00002 -0.00023 -0.00024 -0.00047 1.88495 A20 1.89119 0.00000 0.00021 -0.00038 -0.00017 1.89102 A21 1.88015 0.00003 0.00003 -0.00020 -0.00018 1.87998 A22 2.12569 -0.00026 0.00137 0.00131 0.00268 2.12838 A23 2.11026 0.00030 -0.00124 -0.00096 -0.00220 2.10806 A24 2.04721 -0.00004 -0.00014 -0.00033 -0.00048 2.04673 A25 2.11079 0.00005 -0.00007 -0.00020 -0.00027 2.11053 A26 2.10011 -0.00000 -0.00003 0.00035 0.00032 2.10043 A27 2.07207 -0.00004 0.00007 -0.00013 -0.00006 2.07201 A28 2.11614 0.00000 0.00014 0.00038 0.00052 2.11667 A29 2.07254 -0.00002 0.00007 -0.00021 -0.00014 2.07240 A30 2.09445 0.00002 -0.00022 -0.00016 -0.00039 2.09406 A31 2.06529 0.00001 -0.00021 -0.00002 -0.00023 2.06506 A32 2.10869 -0.00002 0.00021 0.00012 0.00033 2.10902 A33 2.10920 0.00001 0.00000 -0.00010 -0.00010 2.10910 A34 2.11558 0.00000 0.00009 -0.00021 -0.00012 2.11546 A35 2.09485 0.00001 -0.00017 -0.00024 -0.00040 2.09445 A36 2.07273 -0.00002 0.00007 0.00045 0.00053 2.07326 A37 2.11129 -0.00002 0.00018 0.00038 0.00056 2.11185 A38 2.09775 0.00008 -0.00054 -0.00045 -0.00099 2.09676 A39 2.07402 -0.00006 0.00037 0.00007 0.00043 2.07445 D1 -2.34448 0.00003 0.01018 0.03258 0.04267 -2.30180 D2 0.89408 0.00003 -0.00989 0.00225 -0.00756 0.88652 D3 -0.27586 0.00004 0.01048 0.03482 0.04522 -0.23064 D4 2.96270 0.00004 -0.00959 0.00449 -0.00502 2.95768 D5 1.81833 0.00003 0.01011 0.03299 0.04302 1.86135 D6 -1.22630 0.00002 -0.00995 0.00265 -0.00721 -1.23352 D7 1.60945 -0.00001 -0.01253 -0.01371 -0.02628 1.58317 D8 -2.51553 0.00002 -0.01419 -0.01196 -0.02620 -2.54173 D9 -0.51819 -0.00002 -0.01407 -0.01321 -0.02734 -0.54553 D10 -1.63102 0.00003 0.00763 0.01717 0.02485 -1.60617 D11 0.52718 0.00005 0.00596 0.01891 0.02493 0.55212 D12 2.52452 0.00001 0.00608 0.01766 0.02380 2.54832 D13 -3.02105 -0.00013 0.01588 0.00334 0.01928 -3.00178 D14 0.11412 -0.00008 0.01485 0.00557 0.02048 0.13460 D15 0.22175 -0.00016 -0.00453 -0.02851 -0.03310 0.18865 D16 -2.92626 -0.00012 -0.00556 -0.02628 -0.03190 -2.95817 D17 -3.13440 0.00002 -0.00158 -0.00026 -0.00184 -3.13624 D18 -1.04343 0.00005 -0.00277 -0.00014 -0.00292 -1.04635 D19 1.04718 0.00004 -0.00226 0.00025 -0.00201 1.04517 D20 1.00241 -0.00001 -0.00004 -0.00100 -0.00104 1.00137 D21 3.09338 0.00001 -0.00124 -0.00088 -0.00211 3.09126 D22 -1.09920 0.00001 -0.00072 -0.00048 -0.00120 -1.10040 D23 -1.02099 -0.00005 0.00110 -0.00165 -0.00055 -1.02154 D24 1.06998 -0.00002 -0.00010 -0.00153 -0.00163 1.06835 D25 -3.12259 -0.00003 0.00042 -0.00114 -0.00072 -3.12331 D26 -3.13703 0.00002 0.00079 0.00208 0.00287 -3.13416 D27 0.02692 -0.00001 0.00227 0.00092 0.00319 0.03011 D28 0.01075 -0.00002 0.00179 -0.00007 0.00172 0.01247 D29 -3.10848 -0.00006 0.00327 -0.00124 0.00204 -3.10644 D30 -3.14022 -0.00002 -0.00059 -0.00243 -0.00302 3.13994 D31 0.01860 -0.00003 -0.00049 -0.00282 -0.00331 0.01529 D32 -0.00477 0.00002 -0.00157 -0.00029 -0.00187 -0.00663 D33 -3.12913 0.00002 -0.00147 -0.00068 -0.00215 -3.13128 D34 -0.00892 0.00001 -0.00066 -0.00007 -0.00073 -0.00965 D35 -3.13972 -0.00000 0.00020 -0.00030 -0.00010 -3.13981 D36 3.11067 0.00004 -0.00211 0.00108 -0.00104 3.10963 D37 -0.02014 0.00003 -0.00126 0.00085 -0.00040 -0.02054 D38 0.00066 0.00001 -0.00075 0.00057 -0.00018 0.00047 D39 -3.13713 0.00000 -0.00046 -0.00046 -0.00092 -3.13805 D40 3.13132 0.00002 -0.00162 0.00080 -0.00083 3.13050 D41 -0.00646 0.00002 -0.00133 -0.00024 -0.00156 -0.00803 D42 0.00540 -0.00001 0.00098 -0.00094 0.00004 0.00544 D43 3.13916 -0.00001 0.00074 0.00016 0.00091 3.14007 D44 -3.14000 -0.00001 0.00069 0.00009 0.00078 -3.13922 D45 -0.00624 -0.00000 0.00045 0.00120 0.00165 -0.00459 D46 -0.00327 0.00000 0.00020 0.00082 0.00102 -0.00225 D47 3.12132 0.00000 0.00010 0.00120 0.00129 3.12261 D48 -3.13713 -0.00001 0.00044 -0.00027 0.00017 -3.13696 D49 -0.01254 -0.00000 0.00033 0.00011 0.00044 -0.01210 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.043315 0.001800 NO RMS Displacement 0.014760 0.001200 NO Predicted change in Energy=-1.028128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011584 0.186820 0.123800 2 7 0 0.245538 -0.342537 1.454946 3 6 0 1.527147 -0.050080 2.086609 4 6 0 1.532831 1.231508 2.930654 5 1 0 2.523035 1.397303 3.372321 6 1 0 1.285509 2.104849 2.316125 7 1 0 0.798910 1.175854 3.741139 8 1 0 1.825150 -0.908216 2.698467 9 1 0 2.284333 0.029318 1.296514 10 6 0 -0.711078 -1.145550 2.062573 11 6 0 -0.602899 -1.545747 3.415525 12 6 0 -1.570001 -2.358410 4.000760 13 6 0 -2.682125 -2.795978 3.279384 14 6 0 -2.805201 -2.399036 1.947933 15 6 0 -1.843917 -1.591859 1.343527 16 1 0 -1.968571 -1.320767 0.301463 17 1 0 -3.660383 -2.725367 1.359752 18 1 0 -3.434121 -3.427258 3.744101 19 1 0 -1.452274 -2.643311 5.044138 20 1 0 0.228377 -1.205433 4.022581 21 1 0 -0.965898 0.680559 0.053045 22 1 0 0.775406 0.934028 -0.103162 23 1 0 0.054953 -0.590643 -0.655801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.451517 0.000000 3 C 2.491118 1.458442 0.000000 4 C 3.359166 2.512461 1.534573 0.000000 5 H 4.280834 3.448241 2.177100 1.096841 0.000000 6 H 3.179309 2.795151 2.180547 1.096148 1.774160 7 H 3.831868 2.799716 2.184197 1.094817 1.776985 8 H 3.334221 2.088423 1.095251 2.172045 2.501308 9 H 2.562314 2.078476 1.097216 2.163431 2.497466 10 C 2.460953 1.388940 2.492045 3.382174 4.317526 11 C 3.770256 2.451822 2.922352 3.536890 4.293586 12 C 4.900043 3.720362 4.310997 4.864176 5.590462 13 C 5.109878 4.233102 5.165331 5.840215 6.684754 14 C 4.236554 3.712039 4.930118 5.741525 6.695608 15 C 2.845051 2.437015 3.780652 4.678975 5.667571 16 H 2.495074 2.681368 4.125704 5.068192 6.082154 17 H 4.846828 4.576369 5.881832 6.715212 7.699448 18 H 6.167739 5.319362 6.226298 6.858309 7.674784 19 H 5.861932 4.588946 4.934449 5.328404 5.909706 20 H 4.145583 2.708807 2.601853 2.971968 3.530232 21 H 1.097386 2.116513 3.299165 3.850692 4.868672 22 H 1.092362 2.082805 2.515687 3.141056 3.917629 23 H 1.101865 2.133806 3.159173 4.285676 5.125341 6 7 8 9 10 6 H 0.000000 7 H 1.769316 0.000000 8 H 3.084795 2.546307 0.000000 9 H 2.518946 3.081756 1.747939 0.000000 10 C 3.823054 3.238296 2.625479 3.307514 0.000000 11 C 4.254600 3.078669 2.610755 3.912435 1.415040 12 C 5.559912 4.262647 3.914853 5.279212 2.442406 13 C 6.378722 5.301534 4.921040 6.048122 2.844216 14 C 6.095445 5.383775 4.921991 5.676672 2.443301 15 C 4.940132 4.515895 3.970552 4.435411 1.414052 16 H 5.136413 5.071827 4.506455 4.571657 2.171059 17 H 6.979075 6.385595 5.931717 6.552247 3.418798 18 H 7.410683 6.253574 5.924428 7.116130 3.930481 19 H 6.122299 4.620785 4.387965 5.928732 3.417951 20 H 3.871369 2.464801 2.095543 3.630842 2.174349 21 H 3.495564 4.118483 4.160818 3.540386 2.727235 22 H 2.735686 3.851972 3.513538 2.248212 3.350327 23 H 4.196699 4.796568 3.805990 3.027544 2.878243 11 12 13 14 15 11 C 0.000000 12 C 1.392195 0.000000 13 C 2.429977 1.395948 0.000000 14 C 2.780658 2.396136 1.394802 0.000000 15 C 2.415663 2.779122 2.428999 1.393165 0.000000 16 H 3.407793 3.862688 3.399032 2.138569 1.083940 17 H 3.868580 3.388109 2.155681 1.088019 2.141180 18 H 3.415239 2.164082 1.086266 2.163099 3.414702 19 H 2.139735 1.087964 2.156431 3.387708 3.866970 20 H 1.084136 2.136350 3.398999 3.864123 3.408967 21 H 4.049010 5.018439 5.043908 4.056790 2.756836 22 H 4.519975 5.760491 6.108116 5.304437 3.915848 23 H 4.233283 5.239183 5.276436 4.269684 2.933505 16 17 18 19 20 16 H 0.000000 17 H 2.440308 0.000000 18 H 4.293820 2.495790 0.000000 19 H 4.950621 4.296182 2.496474 0.000000 20 H 4.322800 4.952102 4.292778 2.436321 0.000000 21 H 2.252192 4.535203 6.048981 6.016285 4.554172 22 H 3.574525 5.933591 7.179300 6.652414 4.679561 23 H 2.354588 4.735316 6.291196 6.242955 4.721790 21 22 23 21 H 0.000000 22 H 1.766574 0.000000 23 H 1.777794 1.774565 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624142 1.857902 -0.052892 2 7 0 -1.174640 0.498483 0.185495 3 6 0 -2.174573 -0.488956 0.575562 4 6 0 -2.812923 -1.235233 -0.603630 5 1 0 -3.557177 -1.956799 -0.245175 6 1 0 -3.317432 -0.536425 -1.280888 7 1 0 -2.059603 -1.777024 -1.184659 8 1 0 -1.717863 -1.200417 1.271847 9 1 0 -2.955857 0.027254 1.147406 10 6 0 0.175643 0.185994 0.094715 11 6 0 0.640832 -1.149088 0.153830 12 6 0 2.000213 -1.437475 0.069438 13 6 0 2.947633 -0.424322 -0.087365 14 6 0 2.500172 0.894878 -0.157806 15 6 0 1.144473 1.203033 -0.068205 16 1 0 0.840438 2.242633 -0.109690 17 1 0 3.215057 1.706156 -0.278440 18 1 0 4.006330 -0.657695 -0.155705 19 1 0 2.318450 -2.476761 0.117137 20 1 0 -0.061183 -1.970180 0.245116 21 1 0 -1.229290 2.252556 -0.997665 22 1 0 -2.714284 1.867092 -0.121882 23 1 0 -1.329069 2.549839 0.752255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5736083 0.9165035 0.7092408 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.2377203831 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000615 0.000375 -0.000932 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530157238 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0100 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 0.000114757 -0.000565839 0.000378205 2 7 0.000784104 0.000774440 -0.000831446 3 6 -0.000762507 -0.000186475 0.000271010 4 6 0.000206731 0.000303463 0.000013691 5 1 0.000019186 0.000092482 0.000084028 6 1 0.000031368 -0.000054845 0.000028158 7 1 -0.000009397 -0.000180819 -0.000046806 8 1 -0.000001911 -0.000062347 0.000068248 9 1 -0.000342020 -0.000010135 -0.000061814 10 6 -0.000383590 -0.000053313 0.000322949 11 6 0.000078822 0.000071501 -0.000303436 12 6 0.000036578 -0.000018846 0.000312394 13 6 -0.000030949 -0.000141872 0.000002133 14 6 -0.000208695 -0.000129805 -0.000107988 15 6 -0.000111057 -0.000018179 -0.000066872 16 1 -0.000116137 -0.000124601 0.000095641 17 1 0.000275782 0.000124851 0.000108099 18 1 0.000159197 0.000195305 -0.000050452 19 1 0.000023405 0.000081409 -0.000269316 20 1 0.000088476 -0.000144952 -0.000028614 21 1 -0.000030635 -0.000019238 0.000142078 22 1 0.000256870 0.000012681 0.000046988 23 1 -0.000078377 0.000055134 -0.000106879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831446 RMS 0.000252141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813471 RMS 0.000202159 Search for a local minimum. Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -2.83D-06 DEPred=-1.03D-06 R= 2.75D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.4300D+00 3.3988D-01 Trust test= 2.75D+00 RLast= 1.13D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00231 0.00379 0.00486 0.02118 Eigenvalues --- 0.02678 0.02823 0.02841 0.02850 0.02856 Eigenvalues --- 0.02857 0.02862 0.02863 0.03010 0.04668 Eigenvalues --- 0.05168 0.05434 0.05511 0.06729 0.07280 Eigenvalues --- 0.09828 0.13094 0.15328 0.15860 0.15983 Eigenvalues --- 0.15999 0.16000 0.16017 0.16074 0.16086 Eigenvalues --- 0.16119 0.16443 0.17206 0.21876 0.21997 Eigenvalues --- 0.22581 0.23397 0.24266 0.28093 0.28808 Eigenvalues --- 0.30229 0.32140 0.33092 0.33243 0.33252 Eigenvalues --- 0.33542 0.34439 0.34709 0.34747 0.34816 Eigenvalues --- 0.34840 0.34869 0.35068 0.35650 0.39545 Eigenvalues --- 0.49492 0.50211 0.51669 0.54973 0.56458 Eigenvalues --- 0.56773 0.58007 0.67904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-2.76194153D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.27610 -1.27610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02690714 RMS(Int)= 0.00030958 Iteration 2 RMS(Cart)= 0.00048767 RMS(Int)= 0.00015464 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74297 -0.00065 0.00194 -0.00124 0.00071 2.74368 R2 2.07376 0.00001 0.00096 0.00070 0.00167 2.07542 R3 2.06427 0.00018 -0.00067 0.00023 -0.00044 2.06382 R4 2.08222 0.00003 -0.00112 0.00009 -0.00103 2.08119 R5 2.75606 -0.00062 -0.00026 0.00012 -0.00014 2.75591 R6 2.62472 0.00023 -0.00121 0.00129 0.00008 2.62480 R7 2.89992 0.00018 -0.00024 0.00035 0.00011 2.90003 R8 2.06972 0.00009 -0.00016 0.00036 0.00020 2.06992 R9 2.07344 -0.00019 0.00020 -0.00061 -0.00040 2.07304 R10 2.07273 0.00006 -0.00008 0.00015 0.00007 2.07280 R11 2.07142 -0.00007 0.00029 -0.00029 0.00000 2.07142 R12 2.06890 -0.00002 -0.00006 -0.00001 -0.00007 2.06883 R13 2.67404 -0.00030 0.00034 -0.00084 -0.00051 2.67353 R14 2.67217 0.00014 0.00033 -0.00031 0.00002 2.67219 R15 2.63087 -0.00017 0.00025 -0.00053 -0.00028 2.63059 R16 2.04872 0.00001 0.00002 -0.00014 -0.00011 2.04861 R17 2.63796 -0.00007 -0.00048 -0.00056 -0.00104 2.63692 R18 2.05595 -0.00028 0.00084 -0.00058 0.00026 2.05621 R19 2.63579 -0.00001 -0.00006 -0.00044 -0.00050 2.63530 R20 2.05274 -0.00025 0.00066 -0.00047 0.00019 2.05294 R21 2.63270 -0.00007 -0.00050 -0.00032 -0.00082 2.63188 R22 2.05606 -0.00031 0.00088 -0.00067 0.00021 2.05627 R23 2.04835 -0.00011 0.00010 -0.00011 -0.00001 2.04834 A1 1.94634 -0.00021 0.00386 -0.00048 0.00338 1.94972 A2 1.90424 -0.00021 0.00097 -0.00032 0.00064 1.90489 A3 1.96621 0.00026 -0.00389 0.00096 -0.00293 1.96328 A4 1.87725 0.00018 0.00023 0.00070 0.00092 1.87817 A5 1.88273 -0.00000 -0.00037 -0.00080 -0.00117 1.88156 A6 1.88401 -0.00001 -0.00077 -0.00005 -0.00082 1.88318 A7 2.05522 0.00031 0.00130 0.00371 0.00408 2.05930 A8 2.09559 0.00051 -0.00069 -0.00102 -0.00264 2.09295 A9 2.13139 -0.00081 0.00355 -0.00310 -0.00048 2.13091 A10 1.99209 0.00031 0.00129 0.00057 0.00186 1.99395 A11 1.90068 -0.00005 -0.00172 0.00150 -0.00022 1.90046 A12 1.88500 -0.00032 0.00055 -0.00109 -0.00054 1.88446 A13 1.92417 -0.00012 0.00039 -0.00080 -0.00041 1.92376 A14 1.91036 0.00006 0.00007 -0.00020 -0.00013 1.91023 A15 1.84544 0.00009 -0.00073 -0.00002 -0.00075 1.84469 A16 1.92950 0.00021 -0.00119 0.00134 0.00015 1.92964 A17 1.93499 0.00002 0.00024 -0.00059 -0.00035 1.93464 A18 1.94146 -0.00030 0.00194 -0.00131 0.00064 1.94210 A19 1.88495 -0.00006 -0.00060 0.00051 -0.00008 1.88486 A20 1.89102 0.00002 -0.00022 -0.00026 -0.00048 1.89053 A21 1.87998 0.00012 -0.00022 0.00034 0.00011 1.88009 A22 2.12838 -0.00080 0.00343 -0.00107 0.00235 2.13073 A23 2.10806 0.00075 -0.00281 0.00103 -0.00178 2.10629 A24 2.04673 0.00005 -0.00061 0.00005 -0.00057 2.04616 A25 2.11053 0.00010 -0.00034 0.00031 -0.00003 2.11050 A26 2.10043 -0.00003 0.00041 0.00060 0.00101 2.10144 A27 2.07201 -0.00007 -0.00008 -0.00086 -0.00094 2.07107 A28 2.11667 -0.00006 0.00067 -0.00028 0.00039 2.11706 A29 2.07240 -0.00002 -0.00018 -0.00018 -0.00036 2.07204 A30 2.09406 0.00008 -0.00049 0.00047 -0.00002 2.09404 A31 2.06506 0.00003 -0.00029 0.00016 -0.00014 2.06493 A32 2.10902 -0.00006 0.00042 -0.00030 0.00012 2.10914 A33 2.10910 0.00002 -0.00013 0.00014 0.00002 2.10912 A34 2.11546 0.00001 -0.00016 0.00002 -0.00013 2.11533 A35 2.09445 0.00007 -0.00051 0.00043 -0.00008 2.09437 A36 2.07326 -0.00008 0.00067 -0.00045 0.00022 2.07348 A37 2.11185 -0.00013 0.00071 -0.00023 0.00048 2.11233 A38 2.09676 0.00023 -0.00126 0.00097 -0.00029 2.09647 A39 2.07445 -0.00010 0.00055 -0.00074 -0.00018 2.07427 D1 -2.30180 0.00007 0.05445 0.01087 0.06529 -2.23652 D2 0.88652 0.00010 -0.00965 0.02050 0.01087 0.89739 D3 -0.23064 0.00003 0.05770 0.01124 0.06891 -0.16173 D4 2.95768 0.00006 -0.00640 0.02087 0.01450 2.97218 D5 1.86135 0.00004 0.05490 0.01157 0.06645 1.92779 D6 -1.23352 0.00007 -0.00920 0.02121 0.01203 -1.22148 D7 1.58317 0.00003 -0.03354 0.02176 -0.01185 1.57132 D8 -2.54173 0.00005 -0.03343 0.02226 -0.01124 -2.55297 D9 -0.54553 -0.00003 -0.03489 0.02244 -0.01252 -0.55804 D10 -1.60617 0.00004 0.03171 0.01198 0.04376 -1.56242 D11 0.55212 0.00006 0.03182 0.01248 0.04437 0.59649 D12 2.54832 -0.00002 0.03037 0.01266 0.04309 2.59141 D13 -3.00178 -0.00022 0.02460 -0.02112 0.00342 -2.99836 D14 0.13460 -0.00012 0.02613 -0.01883 0.00724 0.14184 D15 0.18865 -0.00022 -0.04224 -0.01124 -0.05342 0.13523 D16 -2.95817 -0.00012 -0.04071 -0.00895 -0.04960 -3.00776 D17 -3.13624 0.00004 -0.00235 -0.00358 -0.00593 3.14101 D18 -1.04635 0.00011 -0.00372 -0.00245 -0.00617 -1.05252 D19 1.04517 0.00007 -0.00256 -0.00328 -0.00584 1.03933 D20 1.00137 -0.00003 -0.00132 -0.00535 -0.00667 0.99470 D21 3.09126 0.00004 -0.00270 -0.00421 -0.00691 3.08435 D22 -1.10040 0.00000 -0.00154 -0.00505 -0.00658 -1.10698 D23 -1.02154 -0.00011 -0.00071 -0.00475 -0.00546 -1.02700 D24 1.06835 -0.00004 -0.00208 -0.00362 -0.00569 1.06266 D25 -3.12331 -0.00008 -0.00092 -0.00445 -0.00537 -3.12868 D26 -3.13416 0.00005 0.00366 -0.00012 0.00355 -3.13061 D27 0.03011 -0.00002 0.00407 -0.00297 0.00110 0.03121 D28 0.01247 -0.00005 0.00219 -0.00233 -0.00014 0.01234 D29 -3.10644 -0.00012 0.00260 -0.00519 -0.00259 -3.10903 D30 3.13994 -0.00005 -0.00386 -0.00059 -0.00444 3.13550 D31 0.01529 -0.00004 -0.00422 -0.00101 -0.00523 0.01007 D32 -0.00663 0.00005 -0.00238 0.00159 -0.00079 -0.00742 D33 -3.13128 0.00005 -0.00275 0.00117 -0.00158 -3.13286 D34 -0.00965 0.00003 -0.00093 0.00137 0.00044 -0.00921 D35 -3.13981 -0.00001 -0.00012 -0.00028 -0.00041 -3.14022 D36 3.10963 0.00010 -0.00133 0.00420 0.00287 3.11250 D37 -0.02054 0.00006 -0.00051 0.00254 0.00203 -0.01851 D38 0.00047 0.00001 -0.00023 0.00042 0.00018 0.00065 D39 -3.13805 0.00002 -0.00118 0.00064 -0.00053 -3.13858 D40 3.13050 0.00004 -0.00105 0.00209 0.00104 3.13153 D41 -0.00803 0.00005 -0.00199 0.00232 0.00032 -0.00770 D42 0.00544 -0.00002 0.00005 -0.00117 -0.00112 0.00432 D43 3.14007 -0.00002 0.00116 -0.00057 0.00059 3.14066 D44 -3.13922 -0.00003 0.00100 -0.00140 -0.00041 -3.13963 D45 -0.00459 -0.00002 0.00210 -0.00080 0.00130 -0.00329 D46 -0.00225 -0.00001 0.00130 0.00015 0.00145 -0.00080 D47 3.12261 -0.00001 0.00165 0.00058 0.00223 3.12484 D48 -3.13696 -0.00001 0.00021 -0.00045 -0.00024 -3.13720 D49 -0.01210 -0.00001 0.00056 -0.00003 0.00054 -0.01156 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.078546 0.001800 NO RMS Displacement 0.026917 0.001200 NO Predicted change in Energy=-1.393241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021422 0.171671 0.115252 2 7 0 0.266279 -0.367393 1.440938 3 6 0 1.533521 -0.045945 2.087158 4 6 0 1.501291 1.231403 2.937120 5 1 0 2.481493 1.415007 3.393884 6 1 0 1.245490 2.102413 2.322752 7 1 0 0.757345 1.157676 3.736899 8 1 0 1.846552 -0.899496 2.698116 9 1 0 2.296252 0.054828 1.305171 10 6 0 -0.697474 -1.155124 2.057330 11 6 0 -0.584011 -1.562480 3.407429 12 6 0 -1.558147 -2.362990 3.997374 13 6 0 -2.682140 -2.781405 3.284143 14 6 0 -2.810264 -2.377938 1.955408 15 6 0 -1.843012 -1.582001 1.346634 16 1 0 -1.973273 -1.303647 0.307181 17 1 0 -3.675385 -2.689096 1.373365 18 1 0 -3.439274 -3.403803 3.752718 19 1 0 -1.435463 -2.654159 5.038591 20 1 0 0.258042 -1.239578 4.009012 21 1 0 -0.943165 0.693976 0.060850 22 1 0 0.802969 0.894958 -0.127203 23 1 0 0.027255 -0.606831 -0.663727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.451891 0.000000 3 C 2.494437 1.458367 0.000000 4 C 3.357973 2.513954 1.534630 0.000000 5 H 4.283370 3.449366 2.177283 1.096877 0.000000 6 H 3.177918 2.799356 2.180346 1.096148 1.774134 7 H 3.824933 2.799718 2.184673 1.094778 1.776673 8 H 3.339114 2.088275 1.095357 2.171878 2.498833 9 H 2.569905 2.077858 1.097004 2.163226 2.499424 10 C 2.459443 1.388985 2.491688 3.362158 4.300905 11 C 3.769915 2.453226 2.920093 3.517877 4.273515 12 C 4.898001 3.721063 4.309993 4.837765 5.563826 13 C 5.106052 4.232970 5.165977 5.807250 6.654700 14 C 4.231445 3.711077 4.931940 5.707943 6.667709 15 C 2.840383 2.435831 3.782701 4.650726 5.645763 16 H 2.488414 2.679098 4.128891 5.041394 6.063312 17 H 4.840786 4.575105 5.884594 6.679342 7.670287 18 H 6.163732 5.319327 6.227198 6.823454 7.642328 19 H 5.860639 4.590025 4.932403 5.304554 5.882662 20 H 4.148370 2.712154 2.597139 2.966541 3.516950 21 H 1.098267 2.119882 3.284415 3.812758 4.832937 22 H 1.092129 2.083418 2.514438 3.160842 3.935219 23 H 1.101321 2.131683 3.186032 4.303252 5.155125 6 7 8 9 10 6 H 0.000000 7 H 1.769357 0.000000 8 H 3.084417 2.548999 0.000000 9 H 2.516381 3.081851 1.747358 0.000000 10 C 3.802250 3.207256 2.635910 3.315438 0.000000 11 C 4.237339 3.050744 2.617310 3.915494 1.414772 12 C 5.532140 4.221901 3.927068 5.286795 2.442022 13 C 6.340523 5.248943 4.939034 6.061760 2.844074 14 C 6.054555 5.329364 4.941998 5.693652 2.443266 15 C 4.905768 4.470017 3.988133 4.451341 1.414062 16 H 5.101393 5.027658 4.524486 4.590238 2.170886 17 H 6.933607 6.327167 5.953941 6.572231 3.418893 18 H 7.369548 6.198303 5.943374 7.130840 3.930441 19 H 6.098218 4.586163 4.396394 5.933189 3.417550 20 H 3.871360 2.463773 2.087455 3.624988 2.174673 21 H 3.448204 4.076774 4.156542 3.528551 2.732300 22 H 2.766957 3.873291 3.505932 2.233251 3.350575 23 H 4.212263 4.797085 3.833729 3.076150 2.868799 11 12 13 14 15 11 C 0.000000 12 C 1.392046 0.000000 13 C 2.429634 1.395396 0.000000 14 C 2.780205 2.395339 1.394539 0.000000 15 C 2.415024 2.778042 2.428301 1.392731 0.000000 16 H 3.407137 3.861615 3.398318 2.138062 1.083933 17 H 3.868238 3.387398 2.155487 1.088129 2.141019 18 H 3.414999 2.163744 1.086368 2.162956 3.414126 19 H 2.139490 1.088100 2.156034 3.387093 3.866027 20 H 1.084076 2.135588 3.398137 3.863633 3.408803 21 H 4.052182 5.021899 5.048952 4.063504 2.764604 22 H 4.522869 5.762051 6.107283 5.301375 3.912638 23 H 4.226254 5.227185 5.258828 4.248318 2.913830 16 17 18 19 20 16 H 0.000000 17 H 2.439960 0.000000 18 H 4.293198 2.495571 0.000000 19 H 4.949683 4.295620 2.496136 0.000000 20 H 4.322780 4.951725 4.291818 2.434960 0.000000 21 H 2.261039 4.542344 6.054109 6.019158 4.557357 22 H 3.567922 5.928979 7.178423 6.655241 4.686305 23 H 2.330306 4.711169 6.272549 6.232778 4.721029 21 22 23 21 H 0.000000 22 H 1.767694 0.000000 23 H 1.777309 1.773403 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.627515 1.857198 -0.041881 2 7 0 -1.177623 0.500572 0.213364 3 6 0 -2.180112 -0.497818 0.567012 4 6 0 -2.781110 -1.240302 -0.634074 5 1 0 -3.524670 -1.974412 -0.300396 6 1 0 -3.278210 -0.540854 -1.316133 7 1 0 -2.008117 -1.767467 -1.202510 8 1 0 -1.737267 -1.211326 1.270292 9 1 0 -2.980308 0.007689 1.121597 10 6 0 0.171336 0.186716 0.108080 11 6 0 0.640416 -1.146187 0.178187 12 6 0 1.999407 -1.432229 0.082717 13 6 0 2.942575 -0.419454 -0.095752 14 6 0 2.491498 0.897645 -0.176473 15 6 0 1.136401 1.203518 -0.077209 16 1 0 0.829445 2.241770 -0.129381 17 1 0 3.203309 1.708983 -0.314611 18 1 0 4.001162 -0.651314 -0.172110 19 1 0 2.320496 -2.470302 0.139884 20 1 0 -0.057478 -1.968298 0.289083 21 1 0 -1.255578 2.234327 -1.003977 22 1 0 -2.718849 1.871171 -0.081101 23 1 0 -1.307957 2.561506 0.742173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5614793 0.9206134 0.7125566 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 513.5073477110 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000156 0.000790 -0.001379 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530185877 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0100 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 0.000050374 -0.000392394 0.000431315 2 7 0.000847826 0.000671849 -0.000774170 3 6 -0.000800065 -0.000215226 0.000204629 4 6 0.000175205 0.000479557 0.000037094 5 1 0.000005955 0.000072598 0.000047944 6 1 0.000034064 -0.000037673 0.000037392 7 1 -0.000010207 -0.000229160 -0.000061130 8 1 -0.000053372 -0.000084529 0.000039718 9 1 -0.000464227 -0.000039249 -0.000131790 10 6 -0.000275077 0.000030066 0.000106422 11 6 0.000330757 0.000197207 -0.000133038 12 6 0.000190429 -0.000079208 0.000710882 13 6 -0.000354127 -0.000435250 0.000104086 14 6 -0.000497110 -0.000196418 -0.000245863 15 6 -0.000105522 0.000068218 -0.000364712 16 1 -0.000159503 -0.000148272 0.000154015 17 1 0.000349672 0.000143415 0.000121677 18 1 0.000199394 0.000243496 -0.000068608 19 1 0.000010753 0.000110457 -0.000346767 20 1 0.000064647 -0.000132417 -0.000060456 21 1 0.000174674 -0.000059770 0.000192315 22 1 0.000349246 0.000030013 0.000087537 23 1 -0.000063787 0.000002687 -0.000088490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847826 RMS 0.000288493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076961 RMS 0.000261026 Search for a local minimum. Step number 13 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -2.86D-05 DEPred=-1.39D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 2.4300D+00 4.8320D-01 Trust test= 2.06D+00 RLast= 1.61D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- -0.36201 0.00000 0.00251 0.00425 0.00657 Eigenvalues --- 0.02117 0.02671 0.02826 0.02834 0.02846 Eigenvalues --- 0.02856 0.02857 0.02864 0.02867 0.03205 Eigenvalues --- 0.04591 0.05329 0.05462 0.05573 0.06842 Eigenvalues --- 0.07314 0.10214 0.13060 0.15515 0.15882 Eigenvalues --- 0.15940 0.16000 0.16004 0.16057 0.16094 Eigenvalues --- 0.16107 0.16273 0.16480 0.17849 0.21875 Eigenvalues --- 0.21978 0.22718 0.24224 0.24661 0.28391 Eigenvalues --- 0.29852 0.30930 0.33056 0.33143 0.33250 Eigenvalues --- 0.33296 0.33987 0.34364 0.34690 0.34763 Eigenvalues --- 0.34830 0.34868 0.34890 0.35244 0.36464 Eigenvalues --- 0.42658 0.47372 0.50314 0.51446 0.56284 Eigenvalues --- 0.56712 0.56986 0.59290 Eigenvalue 2 is 3.15D-06 Eigenvector: D3 D5 D1 D15 D16 1 0.42155 0.40760 0.39937 -0.33236 -0.30686 D11 D10 D12 D4 D6 1 0.28229 0.27858 0.27507 0.11248 0.09853 Use linear search instead of GDIIS. RFO step: Lambda=-3.62016511D-01 EMin=-3.62013261D-01 I= 1 Eig= -3.62D-01 Dot1= -6.51D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.51D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.46D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16771546 RMS(Int)= 0.01300952 Iteration 2 RMS(Cart)= 0.04308270 RMS(Int)= 0.00093456 Iteration 3 RMS(Cart)= 0.00087946 RMS(Int)= 0.00077146 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00077146 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74368 -0.00081 0.00000 -0.02944 -0.02944 2.71424 R2 2.07542 -0.00019 0.00000 -0.10619 -0.10619 1.96924 R3 2.06382 0.00025 0.00000 0.02036 0.02036 2.08418 R4 2.08119 0.00006 0.00000 0.00618 0.00618 2.08737 R5 2.75591 -0.00090 0.00000 -0.11784 -0.11784 2.63807 R6 2.62480 0.00027 0.00000 -0.01815 -0.01815 2.60666 R7 2.90003 0.00027 0.00000 0.03461 0.03461 2.93464 R8 2.06992 0.00007 0.00000 -0.00830 -0.00830 2.06163 R9 2.07304 -0.00023 0.00000 -0.00860 -0.00860 2.06444 R10 2.07280 0.00004 0.00000 -0.02309 -0.02309 2.04971 R11 2.07142 -0.00006 0.00000 0.01307 0.01307 2.08449 R12 2.06883 -0.00002 0.00000 -0.00233 -0.00233 2.06650 R13 2.67353 -0.00004 0.00000 0.13909 0.13897 2.81250 R14 2.67219 0.00040 0.00000 0.10289 0.10269 2.77488 R15 2.63059 0.00008 0.00000 0.12689 0.12697 2.75755 R16 2.04861 -0.00002 0.00000 -0.01954 -0.01954 2.02907 R17 2.63692 0.00031 0.00000 0.17117 0.17137 2.80829 R18 2.05621 -0.00036 0.00000 -0.01784 -0.01784 2.03838 R19 2.63530 0.00030 0.00000 0.13768 0.13779 2.77308 R20 2.05294 -0.00031 0.00000 -0.01066 -0.01066 2.04228 R21 2.63188 0.00023 0.00000 0.13436 0.13429 2.76617 R22 2.05627 -0.00038 0.00000 -0.00718 -0.00718 2.04909 R23 2.04834 -0.00017 0.00000 -0.01794 -0.01794 2.03039 A1 1.94972 -0.00021 0.00000 0.04255 0.04315 1.99287 A2 1.90489 -0.00032 0.00000 -0.05160 -0.05265 1.85223 A3 1.96328 0.00022 0.00000 -0.07882 -0.07960 1.88368 A4 1.87817 0.00021 0.00000 -0.00469 -0.00428 1.87390 A5 1.88156 0.00006 0.00000 0.05286 0.05363 1.93519 A6 1.88318 0.00005 0.00000 0.04374 0.04089 1.92407 A7 2.05930 -0.00015 0.00000 -0.31227 -0.31230 1.74700 A8 2.09295 0.00094 0.00000 0.20107 0.20091 2.29386 A9 2.13091 -0.00078 0.00000 0.11103 0.11094 2.24186 A10 1.99395 0.00031 0.00000 -0.03540 -0.03510 1.95884 A11 1.90046 -0.00007 0.00000 -0.01608 -0.01538 1.88508 A12 1.88446 -0.00042 0.00000 -0.04977 -0.04961 1.83486 A13 1.92376 -0.00008 0.00000 0.05977 0.05896 1.98272 A14 1.91023 0.00012 0.00000 0.03328 0.03128 1.94151 A15 1.84469 0.00011 0.00000 0.00933 0.00701 1.85171 A16 1.92964 0.00017 0.00000 -0.06349 -0.06346 1.86618 A17 1.93464 0.00006 0.00000 0.03444 0.03459 1.96924 A18 1.94210 -0.00037 0.00000 -0.00320 -0.00352 1.93858 A19 1.88486 -0.00006 0.00000 0.00815 0.00866 1.89352 A20 1.89053 0.00007 0.00000 0.02881 0.02833 1.91887 A21 1.88009 0.00014 0.00000 -0.00283 -0.00300 1.87709 A22 2.13073 -0.00108 0.00000 -0.06821 -0.06807 2.06266 A23 2.10629 0.00101 0.00000 0.05901 0.05911 2.16539 A24 2.04616 0.00007 0.00000 0.00917 0.00873 2.05489 A25 2.11050 0.00014 0.00000 0.00579 0.00571 2.11621 A26 2.10144 -0.00007 0.00000 -0.02280 -0.02279 2.07865 A27 2.07107 -0.00006 0.00000 0.01683 0.01686 2.08794 A28 2.11706 -0.00009 0.00000 -0.00520 -0.00494 2.11212 A29 2.07204 -0.00001 0.00000 0.00696 0.00680 2.07884 A30 2.09404 0.00010 0.00000 -0.00186 -0.00201 2.09203 A31 2.06493 0.00000 0.00000 -0.02336 -0.02308 2.04185 A32 2.10914 -0.00005 0.00000 0.01432 0.01411 2.12325 A33 2.10912 0.00005 0.00000 0.00900 0.00879 2.11791 A34 2.11533 0.00004 0.00000 0.02240 0.02242 2.13775 A35 2.09437 0.00008 0.00000 -0.00155 -0.00157 2.09279 A36 2.07348 -0.00012 0.00000 -0.02088 -0.02090 2.05257 A37 2.11233 -0.00016 0.00000 -0.00903 -0.00935 2.10299 A38 2.09647 0.00029 0.00000 0.01382 0.01396 2.11044 A39 2.07427 -0.00014 0.00000 -0.00467 -0.00453 2.06974 D1 -2.23652 0.00015 0.00000 0.04524 0.04468 -2.19184 D2 0.89739 0.00013 0.00000 0.02052 0.02082 0.91822 D3 -0.16173 0.00007 0.00000 0.03229 0.03046 -0.13127 D4 2.97218 0.00006 0.00000 0.00757 0.00660 2.97878 D5 1.92779 0.00006 0.00000 0.00225 0.00334 1.93114 D6 -1.22148 0.00004 0.00000 -0.02247 -0.02051 -1.24200 D7 1.57132 0.00000 0.00000 -0.04736 -0.04560 1.52572 D8 -2.55297 0.00008 0.00000 -0.00678 -0.00551 -2.55848 D9 -0.55804 -0.00005 0.00000 -0.03001 -0.02915 -0.58720 D10 -1.56242 0.00001 0.00000 -0.02243 -0.02326 -1.58568 D11 0.59649 0.00008 0.00000 0.01814 0.01683 0.61331 D12 2.59141 -0.00004 0.00000 -0.00508 -0.00682 2.58459 D13 -2.99836 -0.00019 0.00000 0.05300 0.05497 -2.94339 D14 0.14184 -0.00010 0.00000 0.03030 0.03232 0.17416 D15 0.13523 -0.00021 0.00000 0.02534 0.02333 0.15855 D16 -3.00776 -0.00011 0.00000 0.00265 0.00068 -3.00709 D17 3.14101 0.00007 0.00000 0.02544 0.02574 -3.11643 D18 -1.05252 0.00015 0.00000 0.01657 0.01642 -1.03610 D19 1.03933 0.00012 0.00000 0.03387 0.03380 1.07313 D20 0.99470 -0.00001 0.00000 0.02616 0.02719 1.02189 D21 3.08435 0.00007 0.00000 0.01728 0.01787 3.10222 D22 -1.10698 0.00004 0.00000 0.03458 0.03526 -1.07173 D23 -1.02700 -0.00017 0.00000 -0.03854 -0.03907 -1.06607 D24 1.06266 -0.00009 0.00000 -0.04742 -0.04839 1.01427 D25 -3.12868 -0.00012 0.00000 -0.03012 -0.03100 3.12350 D26 -3.13061 0.00005 0.00000 0.00033 0.00111 -3.12950 D27 0.03121 -0.00002 0.00000 0.01045 0.01105 0.04226 D28 0.01234 -0.00004 0.00000 0.02225 0.02227 0.03460 D29 -3.10903 -0.00011 0.00000 0.03236 0.03221 -3.07682 D30 3.13550 -0.00005 0.00000 0.00520 0.00598 3.14149 D31 0.01007 -0.00005 0.00000 -0.00334 -0.00277 0.00730 D32 -0.00742 0.00004 0.00000 -0.01649 -0.01663 -0.02406 D33 -3.13286 0.00004 0.00000 -0.02503 -0.02539 3.12494 D34 -0.00921 0.00002 0.00000 -0.00841 -0.00807 -0.01728 D35 -3.14022 -0.00000 0.00000 0.00193 0.00214 -3.13808 D36 3.11250 0.00009 0.00000 -0.01881 -0.01851 3.09399 D37 -0.01851 0.00006 0.00000 -0.00847 -0.00831 -0.02681 D38 0.00065 0.00000 0.00000 -0.01154 -0.01149 -0.01084 D39 -3.13858 0.00003 0.00000 0.00585 0.00582 -3.13277 D40 3.13153 0.00003 0.00000 -0.02195 -0.02173 3.10981 D41 -0.00770 0.00005 0.00000 -0.00457 -0.00442 -0.01212 D42 0.00432 -0.00001 0.00000 0.01731 0.01723 0.02155 D43 3.14066 -0.00001 0.00000 0.00927 0.00921 -3.13332 D44 -3.13963 -0.00003 0.00000 -0.00007 -0.00001 -3.13964 D45 -0.00329 -0.00004 0.00000 -0.00811 -0.00804 -0.01133 D46 -0.00080 -0.00001 0.00000 -0.00318 -0.00314 -0.00394 D47 3.12484 -0.00001 0.00000 0.00543 0.00558 3.13042 D48 -3.13720 -0.00001 0.00000 0.00471 0.00466 -3.13254 D49 -0.01156 -0.00000 0.00000 0.01332 0.01338 0.00182 Item Value Threshold Converged? Maximum Force 0.001077 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.762961 0.001800 NO RMS Displacement 0.199139 0.001200 NO Predicted change in Energy=-6.585373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271291 0.320092 0.215166 2 7 0 0.232647 -0.401995 1.456170 3 6 0 1.477992 -0.052652 1.981440 4 6 0 1.422950 1.269379 2.794366 5 1 0 2.431857 1.471181 3.137687 6 1 0 1.079910 2.127842 2.192606 7 1 0 0.749119 1.176657 3.650633 8 1 0 1.852851 -0.902239 2.554059 9 1 0 2.136369 0.042699 1.114893 10 6 0 -0.746955 -1.190266 2.023362 11 6 0 -0.585078 -1.598100 3.445522 12 6 0 -1.573053 -2.443508 4.107755 13 6 0 -2.787724 -2.908720 3.389016 14 6 0 -2.948647 -2.467840 1.998639 15 6 0 -1.958255 -1.630619 1.319760 16 1 0 -2.134405 -1.352746 0.296932 17 1 0 -3.821434 -2.773115 1.432224 18 1 0 -3.529954 -3.528373 3.871821 19 1 0 -1.422911 -2.715583 5.140685 20 1 0 0.262085 -1.238558 3.998651 21 1 0 -0.539424 0.957809 0.066912 22 1 0 1.179229 0.945103 0.252584 23 1 0 0.347844 -0.416401 -0.604490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.436312 0.000000 3 C 2.171356 1.396007 0.000000 4 C 2.979888 2.449710 1.552947 0.000000 5 H 3.812372 3.342576 2.137483 1.084660 0.000000 6 H 2.798588 2.767719 2.226570 1.103064 1.775428 7 H 3.572737 2.752190 2.197421 1.093544 1.783666 8 H 3.076661 2.020066 1.090967 2.226766 2.511771 9 H 2.089251 1.984536 1.092454 2.198713 2.493907 10 C 2.566628 1.379383 2.499262 3.369390 4.293002 11 C 3.853314 2.461069 2.964490 3.560704 4.314759 12 C 5.117747 3.802529 4.421118 4.948389 5.683760 13 C 5.464076 4.375181 5.323038 5.961535 6.818411 14 C 4.617504 3.831791 5.042674 5.806105 6.764846 15 C 3.161689 2.515586 3.838697 4.692227 5.674426 16 H 2.931288 2.801909 4.192520 5.076169 6.074142 17 H 5.272529 4.696632 5.982179 6.760233 7.747664 18 H 6.529263 5.455893 6.382296 6.979297 7.815221 19 H 6.028796 4.655020 5.048491 5.429922 6.033260 20 H 4.091971 2.676735 2.637032 3.014574 3.576570 21 H 1.042075 2.091697 2.959124 3.374462 4.303687 22 H 1.102901 2.039439 2.018346 2.573949 3.188990 23 H 1.104590 2.063927 2.845449 3.943340 4.680808 6 7 8 9 10 6 H 0.000000 7 H 1.772009 0.000000 8 H 3.147932 2.596634 0.000000 9 H 2.573984 3.104883 1.744846 0.000000 10 C 3.791559 3.238606 2.669006 3.264825 0.000000 11 C 4.269031 3.085681 2.687457 3.940854 1.488312 12 C 5.621677 4.325163 4.065255 5.375710 2.568608 13 C 6.461962 5.409992 5.124262 6.174885 2.997138 14 C 6.114507 5.448387 5.080747 5.739443 2.545635 15 C 4.911043 4.543527 4.071678 4.428082 1.468405 16 H 5.102930 5.095086 4.603888 4.566819 2.220805 17 H 6.972857 6.435214 6.079161 6.597342 3.508172 18 H 7.487548 6.363701 6.132509 7.242957 4.077821 19 H 6.197907 4.699734 4.550765 6.040165 3.535705 20 H 3.906825 2.488289 2.174969 3.670234 2.218616 21 H 2.917155 3.814615 3.920288 3.015884 2.912901 22 H 2.274296 3.432979 3.027082 1.572905 3.377224 23 H 3.851343 4.561241 3.532352 2.523068 2.950095 11 12 13 14 15 11 C 0.000000 12 C 1.459233 0.000000 13 C 2.563702 1.486081 0.000000 14 C 2.904545 2.518179 1.467453 0.000000 15 C 2.530917 2.929520 2.569705 1.463794 0.000000 16 H 3.517702 4.003404 3.522621 2.191399 1.074438 17 H 3.988487 3.510317 2.217200 1.084331 2.188465 18 H 3.546827 2.249902 1.080729 2.229677 3.547496 19 H 2.196431 1.078662 2.228982 3.501671 4.007893 20 H 1.073735 2.198076 3.530217 3.977435 3.501440 21 H 4.236716 5.381985 5.571470 4.612050 3.206660 22 H 4.446967 5.824095 6.358135 5.633494 4.197263 23 H 4.320804 5.477614 5.656105 4.674563 3.239622 16 17 18 19 20 16 H 0.000000 17 H 2.480403 0.000000 18 H 4.411433 2.570410 0.000000 19 H 5.081878 4.416888 2.590420 0.000000 20 H 4.411227 5.061278 4.431580 2.514967 0.000000 21 H 2.817009 5.153199 6.598972 6.325941 4.574386 22 H 4.032648 6.342186 7.435541 6.638169 4.431991 23 H 2.801939 5.204342 6.690220 6.436524 4.676772 21 22 23 21 H 0.000000 22 H 1.728699 0.000000 23 H 1.768185 1.810931 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989073 1.603807 -0.017377 2 7 0 -1.178634 0.442570 0.222852 3 6 0 -2.168396 -0.479523 0.567746 4 6 0 -2.760512 -1.198373 -0.674952 5 1 0 -3.531908 -1.869823 -0.313579 6 1 0 -3.215200 -0.499646 -1.397302 7 1 0 -1.990469 -1.765768 -1.204986 8 1 0 -1.750007 -1.161953 1.308994 9 1 0 -2.931573 0.102960 1.089024 10 6 0 0.181692 0.240838 0.115551 11 6 0 0.693312 -1.154799 0.189813 12 6 0 2.120803 -1.443598 0.099117 13 6 0 3.112000 -0.353105 -0.092687 14 6 0 2.586863 1.013012 -0.199337 15 6 0 1.158520 1.316410 -0.096974 16 1 0 0.843729 2.340817 -0.173880 17 1 0 3.267619 1.843878 -0.347690 18 1 0 4.170741 -0.556027 -0.169267 19 1 0 2.453383 -2.468253 0.153762 20 1 0 -0.006908 -1.963296 0.284325 21 1 0 -1.846121 2.037838 -0.953914 22 1 0 -3.036450 1.261602 0.030451 23 1 0 -1.787660 2.331669 0.788705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6815820 0.8473898 0.6779664 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 505.3645671672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 7.38D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999803 -0.002637 -0.000217 -0.019682 Ang= -2.28 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.464806202 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0113 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 -0.004402146 -0.023754430 -0.028317118 2 7 -0.014933967 0.005650030 -0.019381108 3 6 0.029004091 -0.010167172 0.051455968 4 6 0.006831342 -0.008636991 -0.004553596 5 1 0.005482035 0.006876190 0.006693530 6 1 0.001667343 -0.005647568 0.000142796 7 1 0.000902706 -0.001053519 0.000395932 8 1 0.007156825 0.002920729 0.012366543 9 1 0.014908564 -0.004996105 0.016408786 10 6 -0.024663875 -0.019417313 0.027105862 11 6 -0.050794339 -0.023308007 -0.024180628 12 6 -0.014730008 0.014067712 -0.061795268 13 6 0.050597836 0.042500998 -0.028472759 14 6 0.042770171 0.012631272 0.029356875 15 6 0.003529532 -0.017854495 0.052298339 16 1 0.000303534 0.003041180 -0.007083597 17 1 -0.001391126 -0.000604430 -0.000139409 18 1 -0.000993143 -0.001096619 0.001205745 19 1 0.001149060 -0.001232756 0.004727159 20 1 0.005065072 0.000732625 0.004341379 21 1 -0.036602847 0.021227514 -0.009108863 22 1 -0.020618262 -0.000762892 -0.017036271 23 1 -0.000238396 0.008884049 -0.006430295 ------------------------------------------------------------------- Cartesian Forces: Max 0.061795268 RMS 0.020934548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141612345 RMS 0.024279532 Search for a local minimum. Step number 14 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 13 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00251 0.00432 0.00671 0.02072 Eigenvalues --- 0.02681 0.02773 0.02829 0.02844 0.02857 Eigenvalues --- 0.02858 0.02867 0.02868 0.03065 0.04589 Eigenvalues --- 0.05280 0.05538 0.05811 0.06839 0.07844 Eigenvalues --- 0.09914 0.12798 0.15436 0.15753 0.15858 Eigenvalues --- 0.15910 0.15997 0.16007 0.16094 0.16107 Eigenvalues --- 0.16195 0.16393 0.17723 0.21771 0.21896 Eigenvalues --- 0.22865 0.23973 0.24211 0.26800 0.28249 Eigenvalues --- 0.30353 0.32695 0.33127 0.33248 0.33295 Eigenvalues --- 0.34052 0.34358 0.34422 0.34698 0.34811 Eigenvalues --- 0.34838 0.34911 0.35282 0.36335 0.37611 Eigenvalues --- 0.44553 0.48490 0.50978 0.52334 0.56625 Eigenvalues --- 0.56909 0.57410 0.59377 RFO step: Lambda=-2.42730304D-04 EMin= 3.28744981D-05 Quartic linear search produced a step of -0.99422. Iteration 1 RMS(Cart)= 0.19448545 RMS(Int)= 0.03192248 Iteration 2 RMS(Cart)= 0.07418729 RMS(Int)= 0.00544835 Iteration 3 RMS(Cart)= 0.00392478 RMS(Int)= 0.00500959 Iteration 4 RMS(Cart)= 0.00003229 RMS(Int)= 0.00500957 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00500957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71424 0.05376 0.02927 0.00088 0.03015 2.74439 R2 1.96924 0.04276 0.10557 0.00961 0.11518 2.08442 R3 2.08418 -0.01798 -0.02024 -0.00198 -0.02222 2.06196 R4 2.08737 -0.00117 -0.00614 -0.00531 -0.01146 2.07592 R5 2.63807 0.08485 0.11716 -0.00341 0.11376 2.75183 R6 2.60666 -0.01419 0.01804 0.00450 0.02254 2.62920 R7 2.93464 -0.00633 -0.03441 0.00279 -0.03162 2.90302 R8 2.06163 0.00668 0.00825 0.00114 0.00939 2.07102 R9 2.06444 -0.00447 0.00855 -0.00356 0.00499 2.06943 R10 2.04971 0.00850 0.02295 0.00022 0.02318 2.07289 R11 2.08449 -0.00499 -0.01299 -0.00075 -0.01374 2.07075 R12 2.06650 -0.00016 0.00232 -0.00048 0.00184 2.06833 R13 2.81250 -0.05029 -0.13817 -0.00431 -0.14243 2.67007 R14 2.77488 -0.04903 -0.10210 0.00032 -0.10177 2.67311 R15 2.75755 -0.05921 -0.12623 -0.00290 -0.12910 2.62845 R16 2.02907 0.00648 0.01943 -0.00027 0.01916 2.04822 R17 2.80829 -0.06337 -0.17038 -0.00656 -0.17695 2.63134 R18 2.03838 0.00500 0.01773 0.00048 0.01821 2.05659 R19 2.77308 -0.05908 -0.13699 -0.00447 -0.14151 2.63158 R20 2.04228 0.00185 0.01059 0.00067 0.01126 2.05354 R21 2.76617 -0.05661 -0.13351 -0.00421 -0.13776 2.62841 R22 2.04909 0.00136 0.00714 0.00014 0.00727 2.05636 R23 2.03039 0.00748 0.01784 -0.00135 0.01649 2.04688 A1 1.99287 -0.00929 -0.04290 0.01954 -0.02383 1.96904 A2 1.85223 0.02967 0.05235 0.00202 0.05452 1.90675 A3 1.88368 0.01210 0.07914 -0.01665 0.06268 1.94636 A4 1.87390 -0.01004 0.00425 0.00810 0.01184 1.88574 A5 1.93519 -0.00894 -0.05332 -0.00771 -0.06142 1.87377 A6 1.92407 -0.01265 -0.04065 -0.00517 -0.04499 1.87908 A7 1.74700 0.14161 0.31049 0.02189 0.32042 2.06742 A8 2.29386 -0.08108 -0.19975 -0.01305 -0.21465 2.07920 A9 2.24186 -0.06056 -0.11030 -0.01541 -0.13031 2.11155 A10 1.95884 0.00569 0.03490 0.00772 0.04259 2.00144 A11 1.88508 0.00230 0.01529 0.00071 0.01624 1.90132 A12 1.83486 0.01180 0.04932 -0.00587 0.04337 1.87823 A13 1.98272 -0.01015 -0.05862 -0.00463 -0.06330 1.91942 A14 1.94151 -0.00663 -0.03110 0.00298 -0.02832 1.91319 A15 1.85171 -0.00159 -0.00697 -0.00153 -0.00848 1.84322 A16 1.86618 0.01113 0.06309 0.00257 0.06574 1.93193 A17 1.96924 -0.00599 -0.03439 -0.00151 -0.03594 1.93330 A18 1.93858 -0.00187 0.00350 -0.00413 -0.00060 1.93798 A19 1.89352 -0.00213 -0.00861 0.00189 -0.00670 1.88682 A20 1.91887 -0.00407 -0.02817 -0.00205 -0.03008 1.88879 A21 1.87709 0.00272 0.00298 0.00323 0.00613 1.88322 A22 2.06266 0.01369 0.06768 0.00515 0.07251 2.13517 A23 2.16539 -0.01439 -0.05877 0.00020 -0.05884 2.10655 A24 2.05489 0.00072 -0.00868 -0.00484 -0.01367 2.04122 A25 2.11621 -0.00348 -0.00567 0.00230 -0.00338 2.11283 A26 2.07865 0.00330 0.02266 0.00537 0.02785 2.10651 A27 2.08794 0.00019 -0.01677 -0.00714 -0.02408 2.06385 A28 2.11212 0.00121 0.00491 0.00093 0.00587 2.11799 A29 2.07884 -0.00102 -0.00676 -0.00128 -0.00811 2.07074 A30 2.09203 -0.00019 0.00199 0.00050 0.00243 2.09446 A31 2.04185 0.00591 0.02294 -0.00052 0.02240 2.06426 A32 2.12325 -0.00343 -0.01403 -0.00015 -0.01418 2.10908 A33 2.11791 -0.00247 -0.00874 0.00068 -0.00806 2.10985 A34 2.13775 -0.00266 -0.02229 -0.00036 -0.02272 2.11503 A35 2.09279 0.00065 0.00157 0.00007 0.00161 2.09440 A36 2.05257 0.00201 0.02078 0.00041 0.02117 2.07375 A37 2.10299 -0.00169 0.00929 0.00272 0.01204 2.11502 A38 2.11044 -0.00106 -0.01388 0.00215 -0.01174 2.09870 A39 2.06974 0.00275 0.00450 -0.00483 -0.00032 2.06942 D1 -2.19184 -0.00614 -0.04442 0.34928 0.30843 -1.88341 D2 0.91822 -0.00711 -0.02070 0.12841 0.10404 1.02225 D3 -0.13127 -0.00412 -0.03028 0.37171 0.34558 0.21430 D4 2.97878 -0.00509 -0.00656 0.15083 0.14118 3.11997 D5 1.93114 0.00269 -0.00332 0.35840 0.35821 2.28934 D6 -1.24200 0.00172 0.02040 0.13752 0.15382 -1.08818 D7 1.52572 -0.00216 0.04533 -0.00005 0.03473 1.56045 D8 -2.55848 -0.00954 0.00548 -0.00009 -0.00502 -2.56350 D9 -0.58720 -0.00484 0.02899 -0.00427 0.01410 -0.57310 D10 -1.58568 -0.00053 0.02313 0.21138 0.24501 -1.34067 D11 0.61331 -0.00790 -0.01673 0.21134 0.20526 0.81857 D12 2.58459 -0.00320 0.00678 0.20717 0.22438 2.80897 D13 -2.94339 -0.00247 -0.05465 -0.02694 -0.10332 -3.04670 D14 0.17416 -0.00171 -0.03213 -0.00141 -0.05504 0.11911 D15 0.15855 -0.00078 -0.02319 -0.30405 -0.30574 -0.14718 D16 -3.00709 -0.00002 -0.00067 -0.27851 -0.25746 3.01864 D17 -3.11643 -0.00495 -0.02559 -0.03614 -0.06186 3.10489 D18 -1.03610 -0.00381 -0.01632 -0.03302 -0.04946 -1.08556 D19 1.07313 -0.00584 -0.03361 -0.03288 -0.06652 1.00662 D20 1.02189 -0.00468 -0.02703 -0.03959 -0.06655 0.95534 D21 3.10222 -0.00354 -0.01777 -0.03647 -0.05415 3.04807 D22 -1.07173 -0.00557 -0.03505 -0.03632 -0.07121 -1.14294 D23 -1.06607 0.00924 0.03884 -0.03655 0.00225 -1.06382 D24 1.01427 0.01038 0.04811 -0.03343 0.01464 1.02891 D25 3.12350 0.00835 0.03082 -0.03328 -0.00241 3.12109 D26 -3.12950 0.00022 -0.00111 0.01832 0.01815 -3.11135 D27 0.04226 -0.00016 -0.01099 -0.00221 -0.01275 0.02951 D28 0.03460 -0.00027 -0.02214 -0.00563 -0.02773 0.00687 D29 -3.07682 -0.00065 -0.03202 -0.02617 -0.05863 -3.13545 D30 3.14149 -0.00064 -0.00595 -0.02622 -0.03130 3.11019 D31 0.00730 -0.00067 0.00275 -0.03165 -0.02812 -0.02082 D32 -0.02406 0.00029 0.01654 -0.00066 0.01561 -0.00844 D33 3.12494 0.00026 0.02524 -0.00609 0.01880 -3.13945 D34 -0.01728 -0.00004 0.00802 0.00493 0.01322 -0.00406 D35 -3.13808 -0.00018 -0.00213 -0.00324 -0.00520 3.13991 D36 3.09399 0.00040 0.01841 0.02579 0.04425 3.13824 D37 -0.02681 0.00026 0.00826 0.01762 0.02584 -0.00098 D38 -0.01084 0.00025 0.01143 0.00194 0.01328 0.00244 D39 -3.13277 -0.00002 -0.00578 0.00132 -0.00453 -3.13730 D40 3.10981 0.00038 0.02160 0.01015 0.03181 -3.14157 D41 -0.01212 0.00010 0.00439 0.00954 0.01400 0.00188 D42 0.02155 -0.00020 -0.01713 -0.00841 -0.02557 -0.00401 D43 -3.13332 -0.00011 -0.00916 0.00211 -0.00700 -3.14032 D44 -3.13964 0.00006 0.00001 -0.00780 -0.00782 3.13573 D45 -0.01133 0.00015 0.00799 0.00272 0.01075 -0.00058 D46 -0.00394 -0.00002 0.00312 0.00792 0.01119 0.00725 D47 3.13042 -0.00001 -0.00555 0.01326 0.00801 3.13843 D48 -3.13254 -0.00010 -0.00463 -0.00236 -0.00703 -3.13957 D49 0.00182 -0.00009 -0.01330 0.00297 -0.01020 -0.00839 Item Value Threshold Converged? Maximum Force 0.141612 0.000450 NO RMS Force 0.024280 0.000300 NO Maximum Displacement 1.023724 0.001800 NO RMS Displacement 0.254159 0.001200 NO Predicted change in Energy=-5.377259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099304 0.071621 0.060083 2 7 0 0.366948 -0.471778 1.379994 3 6 0 1.545116 -0.004376 2.096921 4 6 0 1.311642 1.233541 2.976125 5 1 0 2.228555 1.506172 3.512955 6 1 0 1.006205 2.091236 2.366347 7 1 0 0.525056 1.048474 3.714363 8 1 0 1.940836 -0.826005 2.704711 9 1 0 2.320297 0.212825 1.354528 10 6 0 -0.631418 -1.187930 2.032788 11 6 0 -0.485601 -1.649475 3.360235 12 6 0 -1.486768 -2.393946 3.975116 13 6 0 -2.668938 -2.707485 3.309484 14 6 0 -2.828370 -2.258114 2.001086 15 6 0 -1.838979 -1.510945 1.370664 16 1 0 -2.006076 -1.185678 0.351095 17 1 0 -3.741590 -2.486025 1.454987 18 1 0 -3.447378 -3.286325 3.799247 19 1 0 -1.332559 -2.730885 4.998390 20 1 0 0.412816 -1.431787 3.926131 21 1 0 -0.759746 0.763405 0.048437 22 1 0 0.977363 0.617185 -0.289148 23 1 0 -0.110409 -0.723659 -0.668144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452267 0.000000 3 C 2.498972 1.456204 0.000000 4 C 3.364985 2.519563 1.536212 0.000000 5 H 4.302787 3.453606 2.180366 1.096925 0.000000 6 H 3.196900 2.819678 2.180506 1.095793 1.775148 7 H 3.806478 2.790241 2.182919 1.094515 1.775377 8 H 3.345300 2.087457 1.095936 2.170548 2.484973 9 H 2.574556 2.070001 1.095094 2.165370 2.517930 10 C 2.451936 1.391312 2.478349 3.244825 4.198634 11 C 3.767663 2.456657 2.902778 3.418977 4.165102 12 C 4.891025 3.723660 4.293015 4.689109 5.406305 13 C 5.093643 4.235318 5.151248 5.611402 6.463880 14 C 4.215025 3.713059 4.920965 5.502914 6.482908 15 C 2.824726 2.438456 3.774824 4.476173 5.498840 16 H 2.469436 2.683194 4.129691 4.873465 5.930895 17 H 4.820764 4.576341 5.875365 6.456329 7.470977 18 H 6.151106 5.321987 6.212415 6.614756 7.434125 19 H 5.855864 4.591806 4.912574 5.176682 5.730681 20 H 4.159911 2.721496 2.581785 2.968902 3.478395 21 H 1.103027 2.137326 3.177761 3.617048 4.635141 22 H 1.091142 2.084342 2.530219 3.339707 4.100215 23 H 1.098528 2.118061 3.302078 4.374192 5.284363 6 7 8 9 10 6 H 0.000000 7 H 1.770877 0.000000 8 H 3.081935 2.556854 0.000000 9 H 2.505803 3.080589 1.745323 0.000000 10 C 3.680489 3.027644 2.683088 3.336881 0.000000 11 C 4.148038 2.902716 2.644884 3.919705 1.412940 12 C 5.377723 3.995708 3.977541 5.306268 2.441052 13 C 6.117508 4.946994 5.015549 6.102665 2.844378 14 C 5.809839 5.011418 5.029050 5.747378 2.443951 15 C 4.697038 4.199073 4.066426 4.502357 1.414549 16 H 4.886025 4.765463 4.609445 4.656200 2.172046 17 H 6.657585 5.983454 6.050408 6.636290 3.419367 18 H 7.127817 5.880299 6.023623 7.175429 3.931064 19 H 5.970789 4.402614 4.427713 5.940246 3.415714 20 H 3.898299 2.491815 2.047849 3.599497 2.175922 21 H 3.202253 3.894996 4.107938 3.390528 2.786006 22 H 3.037320 4.051999 3.460385 2.160705 3.352314 23 H 4.287026 4.769763 3.948953 3.297959 2.789630 11 12 13 14 15 11 C 0.000000 12 C 1.390917 0.000000 13 C 2.426710 1.392444 0.000000 14 C 2.776021 2.390636 1.392572 0.000000 15 C 2.410231 2.772528 2.424780 1.390895 0.000000 16 H 3.403215 3.855272 3.392248 2.132782 1.083163 17 H 3.864097 3.382861 2.153783 1.088181 2.139583 18 H 3.412350 2.161311 1.086689 2.161890 3.411295 19 H 2.137835 1.088301 2.153801 3.383015 3.860713 20 H 1.083872 2.129921 3.391882 3.859262 3.406942 21 H 4.106720 5.090799 5.130937 4.149895 2.843537 22 H 4.538282 5.772590 6.107298 5.291137 3.900731 23 H 4.150390 5.122898 5.128660 4.106903 2.786487 16 17 18 19 20 16 H 0.000000 17 H 2.433410 0.000000 18 H 4.287169 2.494513 0.000000 19 H 4.943545 4.291746 2.493776 0.000000 20 H 4.323481 4.947429 4.284449 2.425639 0.000000 21 H 2.333209 4.629100 6.139402 6.086067 4.607633 22 H 3.544170 5.911044 7.178489 6.671085 4.720761 23 H 2.201332 4.560602 6.136791 6.134510 4.677882 21 22 23 21 H 0.000000 22 H 1.775639 0.000000 23 H 1.773834 1.767696 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.663740 1.846391 0.046280 2 7 0 -1.203417 0.499545 0.334709 3 6 0 -2.196577 -0.552196 0.502051 4 6 0 -2.585968 -1.278674 -0.794310 5 1 0 -3.306962 -2.079297 -0.588363 6 1 0 -3.043522 -0.583355 -1.507009 7 1 0 -1.708566 -1.723409 -1.274249 8 1 0 -1.829030 -1.274316 1.239972 9 1 0 -3.086637 -0.099083 0.951176 10 6 0 0.142814 0.192732 0.163606 11 6 0 0.644069 -1.119583 0.315175 12 6 0 2.000948 -1.390299 0.172895 13 6 0 2.913158 -0.382240 -0.128087 14 6 0 2.434219 0.916249 -0.282357 15 6 0 1.080632 1.205557 -0.145642 16 1 0 0.754790 2.230844 -0.271554 17 1 0 3.122245 1.725434 -0.518951 18 1 0 3.970988 -0.603759 -0.241305 19 1 0 2.344547 -2.415140 0.299535 20 1 0 -0.021801 -1.942869 0.546686 21 1 0 -1.462481 2.153675 -0.993787 22 1 0 -2.740688 1.901829 0.212719 23 1 0 -1.186282 2.585007 0.704493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4943780 0.9443468 0.7337884 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.2337403289 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.48D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999936 -0.000149 0.004693 -0.010250 Ang= -1.29 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999929 0.005134 0.004351 0.009815 Ang= 1.36 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530322011 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0100 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 -0.001474983 0.000937683 0.000322364 2 7 -0.000494859 -0.000734513 -0.000820703 3 6 0.000814208 0.000599418 0.001020807 4 6 -0.000056741 0.000240994 -0.000452585 5 1 -0.000018400 -0.000028543 -0.000280522 6 1 -0.000037098 0.000230956 0.000127364 7 1 0.000064557 0.000025588 0.000053227 8 1 0.000024894 -0.000136454 -0.000069799 9 1 -0.000069684 0.000039392 -0.000444165 10 6 -0.001110120 -0.001124383 -0.001671548 11 6 0.001817079 0.000571043 0.001184861 12 6 0.001079480 -0.000534712 0.002364629 13 6 -0.002257681 -0.001670583 0.000885321 14 6 -0.001956394 -0.000149666 -0.000844983 15 6 0.000694621 0.000733539 -0.001308888 16 1 -0.000172186 0.000263671 0.000022778 17 1 0.000432940 0.000111993 0.000044199 18 1 0.000335918 0.000229406 -0.000231343 19 1 -0.000050724 0.000235978 -0.000425400 20 1 -0.000031824 0.000400890 -0.000294048 21 1 0.001205040 -0.000273990 0.000272274 22 1 0.000812784 0.000325187 0.000221304 23 1 0.000449172 -0.000292893 0.000324856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364629 RMS 0.000802944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002753821 RMS 0.000647426 Search for a local minimum. Step number 15 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 15 DE= -1.36D-04 DEPred=-5.38D-03 R= 2.53D-02 Trust test= 2.53D-02 RLast= 8.74D-01 DXMaxT set to 7.22D-01 ITU= -1 0 1 1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00246 0.00348 0.00716 0.01910 Eigenvalues --- 0.02445 0.02754 0.02822 0.02843 0.02856 Eigenvalues --- 0.02858 0.02867 0.02870 0.03025 0.04612 Eigenvalues --- 0.05297 0.05455 0.05556 0.06712 0.07348 Eigenvalues --- 0.10142 0.12308 0.13812 0.15493 0.15876 Eigenvalues --- 0.15943 0.15999 0.16006 0.16092 0.16105 Eigenvalues --- 0.16121 0.16427 0.17334 0.19521 0.21742 Eigenvalues --- 0.21932 0.22624 0.24156 0.26494 0.27907 Eigenvalues --- 0.29755 0.31048 0.33163 0.33232 0.33248 Eigenvalues --- 0.33400 0.34209 0.34398 0.34714 0.34808 Eigenvalues --- 0.34849 0.34933 0.35273 0.35575 0.36544 Eigenvalues --- 0.41950 0.48371 0.50487 0.52474 0.55463 Eigenvalues --- 0.56667 0.57301 0.58675 RFO step: Lambda=-1.71642056D-04 EMin= 3.40729004D-04 Quartic linear search produced a step of -0.15343. Iteration 1 RMS(Cart)= 0.03083214 RMS(Int)= 0.00046946 Iteration 2 RMS(Cart)= 0.00053630 RMS(Int)= 0.00019634 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00019634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74439 -0.00096 -0.00011 -0.00197 -0.00208 2.74231 R2 2.08442 -0.00111 -0.00138 -0.00017 -0.00155 2.08287 R3 2.06196 0.00075 0.00029 0.00108 0.00136 2.06332 R4 2.07592 -0.00009 0.00081 -0.00170 -0.00089 2.07503 R5 2.75183 0.00087 0.00063 0.00002 0.00065 2.75248 R6 2.62920 0.00123 -0.00067 0.00411 0.00344 2.63264 R7 2.90302 0.00007 -0.00046 0.00304 0.00258 2.90560 R8 2.07102 0.00007 -0.00017 -0.00051 -0.00068 2.07034 R9 2.06943 0.00026 0.00055 -0.00114 -0.00059 2.06884 R10 2.07289 -0.00016 -0.00001 -0.00058 -0.00059 2.07230 R11 2.07075 0.00012 0.00010 -0.00020 -0.00010 2.07065 R12 2.06833 -0.00001 0.00008 -0.00017 -0.00009 2.06825 R13 2.67007 0.00150 0.00053 0.00285 0.00338 2.67345 R14 2.67311 0.00072 -0.00014 0.00310 0.00295 2.67607 R15 2.62845 0.00156 0.00033 0.00213 0.00246 2.63091 R16 2.04822 -0.00010 0.00006 -0.00024 -0.00018 2.04804 R17 2.63134 0.00256 0.00086 0.00395 0.00481 2.63615 R18 2.05659 -0.00048 -0.00006 -0.00164 -0.00170 2.05489 R19 2.63158 0.00212 0.00057 0.00245 0.00303 2.63461 R20 2.05354 -0.00047 -0.00009 -0.00125 -0.00134 2.05220 R21 2.62841 0.00192 0.00053 0.00353 0.00406 2.63247 R22 2.05636 -0.00041 -0.00001 -0.00157 -0.00158 2.05478 R23 2.04688 0.00008 0.00022 -0.00121 -0.00099 2.04589 A1 1.96904 0.00011 -0.00296 0.00650 0.00355 1.97258 A2 1.90675 -0.00078 -0.00029 -0.00225 -0.00252 1.90423 A3 1.94636 -0.00045 0.00260 -0.00737 -0.00478 1.94158 A4 1.88574 0.00012 -0.00116 0.00272 0.00158 1.88732 A5 1.87377 0.00067 0.00120 0.00122 0.00240 1.87618 A6 1.87908 0.00038 0.00063 -0.00078 -0.00015 1.87893 A7 2.06742 -0.00275 -0.00125 -0.01039 -0.01042 2.05701 A8 2.07920 0.00165 0.00211 0.00568 0.00890 2.08810 A9 2.11155 0.00108 0.00297 -0.00693 -0.00285 2.10871 A10 2.00144 0.00021 -0.00115 0.00246 0.00131 2.00275 A11 1.90132 -0.00002 -0.00013 0.00235 0.00222 1.90354 A12 1.87823 -0.00040 0.00096 -0.00513 -0.00417 1.87406 A13 1.91942 0.00024 0.00067 -0.00137 -0.00071 1.91872 A14 1.91319 -0.00012 -0.00046 0.00237 0.00192 1.91511 A15 1.84322 0.00006 0.00023 -0.00103 -0.00080 1.84242 A16 1.93193 -0.00029 -0.00035 0.00072 0.00036 1.93229 A17 1.93330 0.00036 0.00021 0.00294 0.00314 1.93644 A18 1.93798 0.00008 0.00063 -0.00767 -0.00704 1.93095 A19 1.88682 -0.00011 -0.00030 0.00062 0.00032 1.88714 A20 1.88879 0.00009 0.00027 0.00089 0.00115 1.88994 A21 1.88322 -0.00014 -0.00048 0.00271 0.00224 1.88545 A22 2.13517 -0.00177 -0.00068 -0.00862 -0.00928 2.12589 A23 2.10655 0.00118 -0.00004 0.01025 0.01022 2.11677 A24 2.04122 0.00060 0.00076 -0.00172 -0.00096 2.04026 A25 2.11283 0.00002 -0.00036 0.00244 0.00208 2.11491 A26 2.10651 -0.00044 -0.00078 -0.00101 -0.00178 2.10473 A27 2.06385 0.00042 0.00111 -0.00143 -0.00031 2.06354 A28 2.11799 -0.00028 -0.00014 -0.00112 -0.00126 2.11673 A29 2.07074 0.00008 0.00020 0.00035 0.00056 2.07129 A30 2.09446 0.00019 -0.00006 0.00077 0.00070 2.09516 A31 2.06426 -0.00021 0.00010 -0.00062 -0.00052 2.06374 A32 2.10908 0.00012 0.00001 -0.00022 -0.00022 2.10886 A33 2.10985 0.00009 -0.00011 0.00083 0.00071 2.11056 A34 2.11503 0.00010 0.00005 0.00096 0.00101 2.11604 A35 2.09440 0.00013 -0.00001 0.00059 0.00058 2.09498 A36 2.07375 -0.00023 -0.00004 -0.00156 -0.00160 2.07215 A37 2.11502 -0.00023 -0.00041 0.00004 -0.00037 2.11465 A38 2.09870 0.00015 -0.00034 0.00338 0.00304 2.10173 A39 2.06942 0.00008 0.00074 -0.00338 -0.00264 2.06678 D1 -1.88341 0.00034 -0.05418 0.11742 0.06321 -1.82020 D2 1.02225 0.00036 -0.01916 0.06247 0.04337 1.06562 D3 0.21430 0.00003 -0.05769 0.12352 0.06577 0.28008 D4 3.11997 0.00004 -0.02267 0.06857 0.04593 -3.11729 D5 2.28934 -0.00028 -0.05547 0.11657 0.06105 2.35040 D6 -1.08818 -0.00026 -0.02045 0.06162 0.04121 -1.04697 D7 1.56045 -0.00038 0.00167 -0.02307 -0.02135 1.53910 D8 -2.56350 0.00007 0.00162 -0.02126 -0.01959 -2.58309 D9 -0.57310 -0.00007 0.00231 -0.02394 -0.02158 -0.59468 D10 -1.34067 -0.00047 -0.03402 0.03119 -0.00289 -1.34356 D11 0.81857 -0.00001 -0.03407 0.03299 -0.00113 0.81744 D12 2.80897 -0.00016 -0.03338 0.03032 -0.00312 2.80585 D13 -3.04670 0.00036 0.00742 -0.02461 -0.01692 -3.06362 D14 0.11911 0.00010 0.00349 -0.01975 -0.01600 0.10312 D15 -0.14718 -0.00015 0.04333 -0.08141 -0.03835 -0.18553 D16 3.01864 -0.00041 0.03940 -0.07655 -0.03742 2.98122 D17 3.10489 0.00033 0.00554 0.00760 0.01314 3.11803 D18 -1.08556 0.00025 0.00507 0.01077 0.01584 -1.06972 D19 1.00662 0.00037 0.00502 0.01107 0.01608 1.02270 D20 0.95534 0.00001 0.00604 0.00375 0.00979 0.96513 D21 3.04807 -0.00007 0.00557 0.00693 0.01250 3.06056 D22 -1.14294 0.00004 0.00552 0.00723 0.01274 -1.13020 D23 -1.06382 -0.00013 0.00565 0.00441 0.01006 -1.05376 D24 1.02891 -0.00022 0.00518 0.00758 0.01276 1.04167 D25 3.12109 -0.00010 0.00513 0.00788 0.01300 3.13409 D26 -3.11135 -0.00007 -0.00295 0.00612 0.00315 -3.10820 D27 0.02951 -0.00001 0.00026 -0.00185 -0.00158 0.02793 D28 0.00687 0.00019 0.00084 0.00158 0.00242 0.00929 D29 -3.13545 0.00025 0.00405 -0.00638 -0.00231 -3.13776 D30 3.11019 0.00009 0.00388 -0.00755 -0.00368 3.10651 D31 -0.02082 -0.00005 0.00474 -0.01186 -0.00714 -0.02796 D32 -0.00844 -0.00012 0.00016 -0.00284 -0.00267 -0.01112 D33 -3.13945 -0.00025 0.00101 -0.00715 -0.00613 3.13760 D34 -0.00406 -0.00008 -0.00079 0.00048 -0.00031 -0.00438 D35 3.13991 -0.00001 0.00047 -0.00180 -0.00133 3.13857 D36 3.13824 -0.00014 -0.00395 0.00825 0.00431 -3.14063 D37 -0.00098 -0.00007 -0.00269 0.00598 0.00329 0.00232 D38 0.00244 -0.00009 -0.00027 -0.00134 -0.00161 0.00083 D39 -3.13730 0.00002 -0.00020 0.00324 0.00304 -3.13426 D40 -3.14157 -0.00016 -0.00155 0.00097 -0.00058 3.14104 D41 0.00188 -0.00005 -0.00147 0.00554 0.00407 0.00595 D42 -0.00401 0.00016 0.00128 0.00006 0.00134 -0.00267 D43 -3.14032 0.00008 -0.00034 0.00253 0.00219 -3.13813 D44 3.13573 0.00004 0.00120 -0.00452 -0.00331 3.13241 D45 -0.00058 -0.00003 -0.00042 -0.00205 -0.00247 -0.00305 D46 0.00725 -0.00005 -0.00124 0.00208 0.00084 0.00809 D47 3.13843 0.00008 -0.00209 0.00636 0.00427 -3.14048 D48 -3.13957 0.00002 0.00036 -0.00035 0.00002 -3.13955 D49 -0.00839 0.00016 -0.00049 0.00393 0.00344 -0.00495 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.117703 0.001800 NO RMS Displacement 0.030850 0.001200 NO Predicted change in Energy=-8.497133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125437 0.069339 0.057444 2 7 0 0.373220 -0.482225 1.376635 3 6 0 1.537986 -0.001815 2.107426 4 6 0 1.288541 1.249556 2.965324 5 1 0 2.199309 1.538871 3.503242 6 1 0 0.977048 2.095704 2.342702 7 1 0 0.500176 1.061997 3.700962 8 1 0 1.927047 -0.812390 2.733433 9 1 0 2.322849 0.204372 1.372559 10 6 0 -0.632972 -1.194240 2.025812 11 6 0 -0.474386 -1.671591 3.348098 12 6 0 -1.473118 -2.415644 3.970347 13 6 0 -2.668485 -2.713674 3.315921 14 6 0 -2.841880 -2.246864 2.013714 15 6 0 -1.854051 -1.499210 1.376708 16 1 0 -2.037194 -1.158897 0.365396 17 1 0 -3.763645 -2.459497 1.477565 18 1 0 -3.445427 -3.288912 3.810708 19 1 0 -1.307205 -2.764692 4.986754 20 1 0 0.434993 -1.469700 3.902035 21 1 0 -0.697460 0.802503 0.044397 22 1 0 1.030012 0.567380 -0.297329 23 1 0 -0.124492 -0.720323 -0.663458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.451166 0.000000 3 C 2.490538 1.456547 0.000000 4 C 3.346862 2.522065 1.537576 0.000000 5 H 4.281821 3.455704 2.181597 1.096612 0.000000 6 H 3.170773 2.818441 2.183939 1.095742 1.775060 7 H 3.794868 2.793428 2.179014 1.094468 1.775825 8 H 3.344273 2.089089 1.095576 2.170964 2.489009 9 H 2.564445 2.066999 1.094783 2.167741 2.517133 10 C 2.458920 1.393132 2.478225 3.247620 4.204107 11 C 3.770813 2.453507 2.894316 3.433297 4.180883 12 C 4.903196 3.724838 4.285300 4.697927 5.416927 13 C 5.115548 4.241717 5.148693 5.611431 6.466425 14 C 4.242259 3.722458 4.922627 5.494624 6.477969 15 C 2.849417 2.448468 3.779161 4.467135 5.493798 16 H 2.506067 2.700108 4.141910 4.860122 5.922161 17 H 4.851466 4.586223 5.877433 6.441668 7.459701 18 H 6.173808 5.327689 6.208106 6.612323 7.434048 19 H 5.863641 4.589819 4.900932 5.190208 5.746051 20 H 4.152752 2.712300 2.567471 3.000055 3.510463 21 H 1.102207 2.138162 3.146464 3.560319 4.571337 22 H 1.091863 2.082114 2.522868 3.343218 4.093335 23 H 1.098058 2.113382 3.310269 4.364074 5.278769 6 7 8 9 10 6 H 0.000000 7 H 1.772238 0.000000 8 H 3.084182 2.546645 0.000000 9 H 2.515848 3.078817 1.744260 0.000000 10 C 3.676454 3.029977 2.683325 3.334626 0.000000 11 C 4.160528 2.923490 2.623531 3.904678 1.414728 12 C 5.385610 4.007549 3.957461 5.293614 2.445177 13 C 6.112870 4.944124 5.007303 6.099595 2.848925 14 C 5.792266 4.996470 5.031737 5.752744 2.446925 15 C 4.676716 4.183817 4.075429 4.510954 1.416113 16 H 4.856730 4.743061 4.630645 4.677912 2.174873 17 H 6.631175 5.960251 6.055918 6.644745 3.420901 18 H 7.120914 5.874542 6.013082 7.170816 3.934896 19 H 5.986006 4.423057 4.398786 5.920729 3.418784 20 H 3.929052 2.540506 2.005969 3.572781 2.176383 21 H 3.123869 3.856442 4.089845 3.353214 2.813742 22 H 3.050958 4.063460 3.448762 2.142832 3.356457 23 H 4.263847 4.755527 3.969403 3.315102 2.777647 11 12 13 14 15 11 C 0.000000 12 C 1.392219 0.000000 13 C 2.429207 1.394990 0.000000 14 C 2.777868 2.393828 1.394174 0.000000 15 C 2.412378 2.777035 2.428738 1.393043 0.000000 16 H 3.406133 3.859180 3.394328 2.132638 1.082640 17 H 3.865090 3.385617 2.154886 1.087344 2.139830 18 H 3.414209 2.162888 1.085980 2.163174 3.414654 19 H 2.138609 1.087402 2.155776 3.385608 3.864312 20 H 1.083778 2.130813 3.394492 3.861041 3.408499 21 H 4.133443 5.135290 5.191465 4.216087 2.900110 22 H 4.534903 5.777296 6.123705 5.315302 3.923138 23 H 4.137623 5.115179 5.126481 4.108744 2.785735 16 17 18 19 20 16 H 0.000000 17 H 2.430867 0.000000 18 H 4.288387 2.496547 0.000000 19 H 4.946556 4.294374 2.495974 0.000000 20 H 4.326214 4.948365 4.286669 2.426699 0.000000 21 H 2.396876 4.700649 6.202910 6.125648 4.618087 22 H 3.581479 5.940655 7.195589 6.669843 4.705146 23 H 2.215698 4.566415 6.135505 6.123981 4.660292 21 22 23 21 H 0.000000 22 H 1.776575 0.000000 23 H 1.774359 1.767797 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.691713 1.832046 0.073163 2 7 0 -1.205392 0.493006 0.349469 3 6 0 -2.188474 -0.572278 0.491773 4 6 0 -2.577972 -1.268532 -0.822633 5 1 0 -3.300777 -2.071953 -0.636554 6 1 0 -3.030906 -0.558000 -1.523095 7 1 0 -1.696908 -1.704025 -1.304227 8 1 0 -1.814365 -1.310982 1.209162 9 1 0 -3.078438 -0.135909 0.956637 10 6 0 0.144305 0.199177 0.168363 11 6 0 0.650816 -1.111347 0.333979 12 6 0 2.008473 -1.383028 0.188273 13 6 0 2.918589 -0.375255 -0.131228 14 6 0 2.434565 0.921022 -0.301841 15 6 0 1.079090 1.210327 -0.161984 16 1 0 0.752968 2.232648 -0.305555 17 1 0 3.117863 1.728240 -0.554470 18 1 0 3.975135 -0.596626 -0.249788 19 1 0 2.354062 -2.404621 0.327411 20 1 0 -0.012224 -1.931464 0.583704 21 1 0 -1.546066 2.135495 -0.976392 22 1 0 -2.759877 1.877129 0.294879 23 1 0 -1.188790 2.576234 0.704814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4949349 0.9398786 0.7338873 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.8260533049 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.53D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002008 -0.000204 -0.002149 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530367010 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0100 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 -0.002006182 0.000068126 0.000020871 2 7 -0.000514958 -0.001379991 0.000162948 3 6 0.001234647 0.001131104 0.000902202 4 6 -0.000335305 -0.001048967 -0.000679707 5 1 0.000081178 -0.000068434 -0.000164769 6 1 -0.000043773 0.000082565 0.000025227 7 1 -0.000051674 0.000491139 0.000261736 8 1 0.000144811 0.000038921 -0.000257830 9 1 0.000295486 0.000300809 -0.000375335 10 6 -0.001193852 -0.001279122 -0.000599285 11 6 0.000213865 -0.000157451 0.000834769 12 6 0.000239734 0.000045309 -0.000177574 13 6 -0.000352534 -0.000136752 0.000193428 14 6 -0.000028510 0.000265601 0.000234757 15 6 0.001494035 0.000489218 0.000113441 16 1 0.000265275 0.000733981 -0.000660316 17 1 -0.000051140 -0.000014388 -0.000140237 18 1 0.000035733 -0.000113949 -0.000131685 19 1 -0.000006741 0.000060866 0.000094535 20 1 -0.000375448 0.000380234 -0.000058246 21 1 0.000479131 0.000101257 0.000069594 22 1 0.000256363 0.000188795 0.000123939 23 1 0.000219859 -0.000178871 0.000207535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006182 RMS 0.000554848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003160189 RMS 0.000630004 Search for a local minimum. Step number 16 out of a maximum of 121 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 15 16 DE= -4.50D-05 DEPred=-8.50D-05 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.2150D+00 4.7366D-01 Trust test= 5.30D-01 RLast= 1.58D-01 DXMaxT set to 7.22D-01 ITU= 1 -1 0 1 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00242 0.00461 0.00628 0.02126 Eigenvalues --- 0.02478 0.02761 0.02822 0.02837 0.02850 Eigenvalues --- 0.02857 0.02859 0.02867 0.02924 0.04471 Eigenvalues --- 0.05295 0.05494 0.05542 0.06557 0.07377 Eigenvalues --- 0.10109 0.12969 0.15182 0.15441 0.15887 Eigenvalues --- 0.15930 0.15999 0.16001 0.16104 0.16109 Eigenvalues --- 0.16162 0.16407 0.17433 0.21336 0.21824 Eigenvalues --- 0.21975 0.22359 0.23463 0.25745 0.28356 Eigenvalues --- 0.29851 0.31866 0.33102 0.33238 0.33267 Eigenvalues --- 0.33379 0.34344 0.34669 0.34748 0.34807 Eigenvalues --- 0.34838 0.34894 0.35251 0.36459 0.37494 Eigenvalues --- 0.45851 0.48241 0.50037 0.51634 0.54511 Eigenvalues --- 0.56804 0.56962 0.61707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-2.46316267D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.94724 -0.94724 Iteration 1 RMS(Cart)= 0.03800548 RMS(Int)= 0.00070909 Iteration 2 RMS(Cart)= 0.00126345 RMS(Int)= 0.00025986 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00025986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74231 -0.00014 -0.00197 0.00461 0.00264 2.74494 R2 2.08287 -0.00029 -0.00147 -0.00168 -0.00314 2.07973 R3 2.06332 0.00026 0.00129 0.00011 0.00140 2.06472 R4 2.07503 -0.00006 -0.00084 -0.00093 -0.00177 2.07326 R5 2.75248 0.00122 0.00062 0.00867 0.00928 2.76176 R6 2.63264 -0.00045 0.00326 -0.00316 0.00010 2.63274 R7 2.90560 -0.00070 0.00244 -0.00440 -0.00195 2.90364 R8 2.07034 -0.00012 -0.00065 0.00084 0.00019 2.07053 R9 2.06884 0.00052 -0.00056 0.00110 0.00055 2.06939 R10 2.07230 -0.00003 -0.00056 0.00028 -0.00028 2.07202 R11 2.07065 0.00006 -0.00009 0.00073 0.00064 2.07130 R12 2.06825 0.00013 -0.00008 0.00034 0.00025 2.06850 R13 2.67345 0.00035 0.00320 0.00141 0.00461 2.67806 R14 2.67607 -0.00174 0.00280 -0.00247 0.00033 2.67639 R15 2.63091 0.00001 0.00233 0.00260 0.00493 2.63584 R16 2.04804 -0.00027 -0.00017 -0.00056 -0.00072 2.04732 R17 2.63615 0.00048 0.00456 0.00266 0.00722 2.64337 R18 2.05489 0.00007 -0.00161 0.00028 -0.00133 2.05357 R19 2.63461 0.00030 0.00287 0.00394 0.00680 2.64141 R20 2.05220 -0.00003 -0.00127 -0.00039 -0.00166 2.05055 R21 2.63247 0.00008 0.00385 0.00041 0.00426 2.63673 R22 2.05478 0.00012 -0.00150 0.00044 -0.00106 2.05372 R23 2.04589 0.00080 -0.00094 0.00315 0.00222 2.04811 A1 1.97258 0.00016 0.00336 0.00018 0.00354 1.97612 A2 1.90423 -0.00031 -0.00239 -0.00274 -0.00514 1.89909 A3 1.94158 -0.00031 -0.00453 -0.00073 -0.00527 1.93631 A4 1.88732 -0.00009 0.00150 -0.00451 -0.00301 1.88432 A5 1.87618 0.00035 0.00228 0.00565 0.00793 1.88411 A6 1.87893 0.00021 -0.00015 0.00222 0.00204 1.88097 A7 2.05701 -0.00069 -0.00987 0.00134 -0.00999 2.04702 A8 2.08810 -0.00248 0.00843 -0.02452 -0.01748 2.07062 A9 2.10871 0.00312 -0.00270 0.00526 0.00090 2.10960 A10 2.00275 -0.00033 0.00124 0.00112 0.00235 2.00509 A11 1.90354 0.00016 0.00210 0.00053 0.00262 1.90616 A12 1.87406 0.00006 -0.00395 0.00174 -0.00221 1.87185 A13 1.91872 0.00029 -0.00067 0.00428 0.00360 1.92231 A14 1.91511 -0.00011 0.00182 -0.00557 -0.00375 1.91136 A15 1.84242 -0.00006 -0.00076 -0.00250 -0.00325 1.83917 A16 1.93229 -0.00040 0.00034 -0.00302 -0.00269 1.92960 A17 1.93644 -0.00001 0.00298 -0.00270 0.00028 1.93672 A18 1.93095 0.00086 -0.00667 0.01357 0.00690 1.93784 A19 1.88714 0.00004 0.00030 -0.00267 -0.00237 1.88477 A20 1.88994 -0.00017 0.00109 -0.00165 -0.00056 1.88938 A21 1.88545 -0.00034 0.00212 -0.00389 -0.00177 1.88368 A22 2.12589 0.00227 -0.00879 0.01031 0.00150 2.12739 A23 2.11677 -0.00316 0.00968 -0.01602 -0.00636 2.11042 A24 2.04026 0.00090 -0.00091 0.00597 0.00505 2.04531 A25 2.11491 -0.00059 0.00197 -0.00491 -0.00295 2.11195 A26 2.10473 0.00019 -0.00168 0.00099 -0.00070 2.10403 A27 2.06354 0.00040 -0.00030 0.00397 0.00366 2.06720 A28 2.11673 -0.00007 -0.00119 0.00102 -0.00018 2.11655 A29 2.07129 0.00001 0.00053 -0.00140 -0.00087 2.07042 A30 2.09516 0.00005 0.00067 0.00037 0.00104 2.09620 A31 2.06374 -0.00008 -0.00049 0.00020 -0.00030 2.06344 A32 2.10886 0.00012 -0.00020 0.00104 0.00084 2.10970 A33 2.11056 -0.00004 0.00068 -0.00122 -0.00054 2.11002 A34 2.11604 -0.00005 0.00096 -0.00065 0.00031 2.11634 A35 2.09498 0.00011 0.00055 0.00057 0.00113 2.09611 A36 2.07215 -0.00007 -0.00151 0.00008 -0.00143 2.07072 A37 2.11465 -0.00012 -0.00035 -0.00169 -0.00206 2.11259 A38 2.10173 -0.00052 0.00288 -0.00467 -0.00180 2.09993 A39 2.06678 0.00064 -0.00250 0.00638 0.00388 2.07066 D1 -1.82020 0.00009 0.05988 0.04468 0.10424 -1.71596 D2 1.06562 0.00034 0.04108 -0.03098 0.01041 1.07603 D3 0.28008 -0.00013 0.06230 0.03718 0.09916 0.37923 D4 -3.11729 0.00011 0.04351 -0.03848 0.00533 -3.11197 D5 2.35040 -0.00025 0.05783 0.03775 0.09529 2.44569 D6 -1.04697 -0.00001 0.03903 -0.03791 0.00146 -1.04551 D7 1.53910 -0.00048 -0.02022 -0.03170 -0.05205 1.48705 D8 -2.58309 -0.00021 -0.01856 -0.02482 -0.04351 -2.62660 D9 -0.59468 -0.00017 -0.02044 -0.02658 -0.04715 -0.64183 D10 -1.34356 0.00014 -0.00273 0.04946 0.04685 -1.29671 D11 0.81744 0.00041 -0.00107 0.05634 0.05540 0.87283 D12 2.80585 0.00045 -0.00295 0.05458 0.05175 2.85760 D13 -3.06362 0.00049 -0.01603 0.04785 0.03184 -3.03178 D14 0.10312 0.00017 -0.01515 0.03519 0.02008 0.12320 D15 -0.18553 0.00014 -0.03632 -0.03085 -0.06722 -0.25275 D16 2.98122 -0.00018 -0.03545 -0.04352 -0.07898 2.90223 D17 3.11803 0.00027 0.01245 0.00758 0.02002 3.13806 D18 -1.06972 0.00005 0.01500 0.00045 0.01546 -1.05426 D19 1.02270 0.00018 0.01524 0.00274 0.01797 1.04067 D20 0.96513 0.00007 0.00928 0.00266 0.01193 0.97706 D21 3.06056 -0.00014 0.01184 -0.00447 0.00736 3.06792 D22 -1.13020 -0.00002 0.01207 -0.00218 0.00988 -1.12032 D23 -1.05376 0.00004 0.00953 0.00643 0.01596 -1.03780 D24 1.04167 -0.00018 0.01209 -0.00070 0.01139 1.05306 D25 3.13409 -0.00005 0.01232 0.00159 0.01391 -3.13518 D26 -3.10820 -0.00006 0.00299 -0.00418 -0.00123 -3.10943 D27 0.02793 0.00009 -0.00150 0.00458 0.00305 0.03098 D28 0.00929 0.00020 0.00229 0.00765 0.00996 0.01925 D29 -3.13776 0.00035 -0.00219 0.01641 0.01424 -3.12352 D30 3.10651 0.00018 -0.00348 0.00590 0.00240 3.10891 D31 -0.02796 0.00005 -0.00676 0.00261 -0.00417 -0.03213 D32 -0.01112 -0.00016 -0.00253 -0.00625 -0.00879 -0.01991 D33 3.13760 -0.00028 -0.00581 -0.00955 -0.01536 3.12224 D34 -0.00438 -0.00007 -0.00030 -0.00312 -0.00341 -0.00779 D35 3.13857 0.00001 -0.00126 0.00062 -0.00064 3.13794 D36 -3.14063 -0.00022 0.00409 -0.01167 -0.00759 3.13496 D37 0.00232 -0.00014 0.00312 -0.00793 -0.00481 -0.00249 D38 0.00083 -0.00009 -0.00153 -0.00305 -0.00457 -0.00374 D39 -3.13426 -0.00004 0.00288 -0.00680 -0.00392 -3.13818 D40 3.14104 -0.00017 -0.00055 -0.00684 -0.00738 3.13366 D41 0.00595 -0.00012 0.00386 -0.01059 -0.00673 -0.00078 D42 -0.00267 0.00013 0.00127 0.00449 0.00576 0.00309 D43 -3.13813 0.00009 0.00207 0.00318 0.00525 -3.13288 D44 3.13241 0.00008 -0.00314 0.00825 0.00511 3.13752 D45 -0.00305 0.00003 -0.00234 0.00694 0.00460 0.00155 D46 0.00809 -0.00001 0.00080 0.00023 0.00102 0.00911 D47 -3.14048 0.00011 0.00405 0.00342 0.00746 -3.13303 D48 -3.13955 0.00004 0.00002 0.00152 0.00153 -3.13802 D49 -0.00495 0.00016 0.00326 0.00471 0.00797 0.00302 Item Value Threshold Converged? Maximum Force 0.003160 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.141518 0.001800 NO RMS Displacement 0.038197 0.001200 NO Predicted change in Energy=-1.203045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129755 0.052336 0.068291 2 7 0 0.409806 -0.530863 1.368824 3 6 0 1.551595 0.001192 2.109839 4 6 0 1.250795 1.251611 2.950631 5 1 0 2.151936 1.587324 3.477391 6 1 0 0.902160 2.075502 2.317342 7 1 0 0.474719 1.047113 3.694968 8 1 0 1.969412 -0.788442 2.744203 9 1 0 2.334189 0.231250 1.379220 10 6 0 -0.606635 -1.223866 2.022706 11 6 0 -0.452228 -1.706792 3.346075 12 6 0 -1.467914 -2.431485 3.969568 13 6 0 -2.675453 -2.698800 3.316069 14 6 0 -2.844344 -2.215539 2.015412 15 6 0 -1.839139 -1.488286 1.377041 16 1 0 -2.018391 -1.126843 0.371120 17 1 0 -3.773562 -2.398587 1.482358 18 1 0 -3.462581 -3.260539 3.808334 19 1 0 -1.306980 -2.786333 4.984014 20 1 0 0.461937 -1.520923 3.896984 21 1 0 -0.664229 0.813921 0.096089 22 1 0 1.039016 0.527071 -0.308082 23 1 0 -0.167558 -0.719974 -0.652001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452562 0.000000 3 C 2.488405 1.461460 0.000000 4 C 3.317059 2.527170 1.536542 0.000000 5 H 4.250573 3.459449 2.178629 1.096465 0.000000 6 H 3.122185 2.816955 2.183480 1.096083 1.773689 7 H 3.776423 2.811613 2.183174 1.094601 1.775451 8 H 3.354363 2.095325 1.095678 2.172749 2.493019 9 H 2.571007 2.069825 1.095073 2.164304 2.504890 10 C 2.447591 1.393186 2.483206 3.230957 4.198644 11 C 3.765249 2.456712 2.908744 3.436395 4.201204 12 C 4.893044 3.728548 4.300459 4.689863 5.431057 13 C 5.097647 4.243882 5.158767 5.581641 6.457598 14 C 4.216610 3.720981 4.924133 5.446644 6.446857 15 C 2.821859 2.444275 3.775263 4.419380 5.458895 16 H 2.469150 2.691978 4.128002 4.795675 5.865770 17 H 4.821047 4.582778 5.874518 6.381531 7.414795 18 H 6.153693 5.328951 6.218178 6.581115 7.425235 19 H 5.855475 4.593920 4.919616 5.194406 5.776062 20 H 4.152635 2.715608 2.588064 3.033946 3.562774 21 H 1.100544 2.140526 3.102514 3.465156 4.467902 22 H 1.092605 2.080179 2.526980 3.345000 4.085650 23 H 1.097122 2.110177 3.332165 4.344863 5.268354 6 7 8 9 10 6 H 0.000000 7 H 1.771480 0.000000 8 H 3.086003 2.550946 0.000000 9 H 2.516355 3.079927 1.742416 0.000000 10 C 3.639932 3.020453 2.710382 3.343633 0.000000 11 C 4.147096 2.926594 2.658939 3.922836 1.417167 12 C 5.353507 3.993730 4.002040 5.315642 2.447533 13 C 6.049027 4.909074 5.054826 6.118258 2.851004 14 C 5.704427 4.947927 5.073459 5.762700 2.447613 15 C 4.593416 4.141856 4.106577 4.513699 1.416286 16 H 4.751043 4.689312 4.652807 4.669651 2.174904 17 H 6.525109 5.900541 6.096439 6.650662 3.420727 18 H 7.053181 5.837041 6.062193 7.189974 3.936106 19 H 5.968993 4.419434 4.443317 5.946298 3.420692 20 H 3.952637 2.576002 2.034186 3.593685 2.177844 21 H 2.996519 3.781998 4.064006 3.313072 2.804951 22 H 3.051101 4.075940 3.451472 2.147551 3.347614 23 H 4.216157 4.736165 4.013170 3.359974 2.756947 11 12 13 14 15 11 C 0.000000 12 C 1.394827 0.000000 13 C 2.434688 1.398809 0.000000 14 C 2.784188 2.399983 1.397775 0.000000 15 C 2.418338 2.783636 2.434049 1.395296 0.000000 16 H 3.411680 3.867033 3.402279 2.138025 1.083813 17 H 3.870824 3.391653 2.158349 1.086784 2.140498 18 H 3.419070 2.166108 1.085102 2.165366 3.418717 19 H 2.139826 1.086700 2.159264 3.391444 3.870190 20 H 1.083395 2.135115 3.401186 3.867078 3.412642 21 H 4.118416 5.116876 5.172282 4.196943 2.884686 22 H 4.535065 5.773738 6.110482 5.291599 3.896804 23 H 4.127888 5.096970 5.094200 4.064110 2.738887 16 17 18 19 20 16 H 0.000000 17 H 2.435735 0.000000 18 H 4.295670 2.499967 0.000000 19 H 4.953666 4.300695 2.500743 0.000000 20 H 4.328862 4.953803 4.293712 2.431453 0.000000 21 H 2.382428 4.680802 6.181647 6.104652 4.600712 22 H 3.541819 5.909827 7.180198 6.669980 4.712736 23 H 2.153580 4.514034 6.099692 6.110057 4.661658 21 22 23 21 H 0.000000 22 H 1.773889 0.000000 23 H 1.777401 1.768960 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688619 1.814053 0.080570 2 7 0 -1.206669 0.481598 0.400295 3 6 0 -2.198662 -0.588762 0.478688 4 6 0 -2.546814 -1.247297 -0.865217 5 1 0 -3.291661 -2.039494 -0.724288 6 1 0 -2.961578 -0.513420 -1.565784 7 1 0 -1.658815 -1.689926 -1.327482 8 1 0 -1.856216 -1.346218 1.192483 9 1 0 -3.104017 -0.160617 0.921641 10 6 0 0.141652 0.193421 0.200411 11 6 0 0.659666 -1.115549 0.363578 12 6 0 2.019624 -1.376171 0.195843 13 6 0 2.916818 -0.359407 -0.147522 14 6 0 2.414988 0.933107 -0.324580 15 6 0 1.057471 1.211333 -0.161524 16 1 0 0.713032 2.227109 -0.317124 17 1 0 3.083704 1.744465 -0.599567 18 1 0 3.973091 -0.569921 -0.279498 19 1 0 2.375629 -2.393607 0.333689 20 1 0 0.004790 -1.938540 0.623516 21 1 0 -1.569718 2.075197 -0.981909 22 1 0 -2.751977 1.872095 0.324879 23 1 0 -1.166321 2.573312 0.675893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4894879 0.9414325 0.7391381 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.8834690749 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.63D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.002943 0.000794 -0.002127 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530406219 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0101 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 0.001842551 0.000384567 0.000287177 2 7 0.000903714 -0.000021626 -0.000168115 3 6 -0.000116216 0.000244489 -0.000179372 4 6 -0.000453755 -0.000368899 -0.000391818 5 1 0.000098143 -0.000059273 0.000009599 6 1 0.000074679 -0.000078814 0.000026881 7 1 0.000003426 0.000067746 0.000062761 8 1 -0.000712421 -0.000119771 -0.000026153 9 1 -0.000094950 0.000022045 -0.000606674 10 6 -0.001956307 -0.000863836 0.002064045 11 6 -0.002618076 -0.000903124 -0.000994124 12 6 -0.000487911 0.000932255 -0.003005432 13 6 0.002570129 0.002010440 -0.001868754 14 6 0.002091554 -0.000115791 0.002069863 15 6 0.000266791 -0.000957819 0.001888785 16 1 -0.000171303 -0.000207824 0.000603279 17 1 -0.000462040 -0.000176822 -0.000085555 18 1 -0.000353687 -0.000238727 0.000234276 19 1 -0.000089806 -0.000226470 0.000471960 20 1 0.000148822 0.000100864 -0.000052061 21 1 -0.000883094 0.000453119 -0.000097638 22 1 0.000081700 -0.000204919 -0.000341186 23 1 0.000318060 0.000328189 0.000098258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003005432 RMS 0.000960275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003330041 RMS 0.000746159 Search for a local minimum. Step number 17 out of a maximum of 121 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 15 16 17 DE= -3.92D-05 DEPred=-1.20D-04 R= 3.26D-01 Trust test= 3.26D-01 RLast= 2.47D-01 DXMaxT set to 7.22D-01 ITU= 0 1 -1 0 1 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00238 0.00484 0.00585 0.02108 Eigenvalues --- 0.02679 0.02739 0.02821 0.02824 0.02849 Eigenvalues --- 0.02857 0.02858 0.02867 0.02939 0.04414 Eigenvalues --- 0.05298 0.05481 0.05490 0.06594 0.07456 Eigenvalues --- 0.10082 0.13018 0.15136 0.15557 0.15871 Eigenvalues --- 0.15954 0.15999 0.16004 0.16105 0.16121 Eigenvalues --- 0.16161 0.16430 0.17585 0.20146 0.21912 Eigenvalues --- 0.21934 0.22775 0.23908 0.25252 0.28268 Eigenvalues --- 0.30120 0.32995 0.33228 0.33251 0.33363 Eigenvalues --- 0.34296 0.34589 0.34646 0.34805 0.34809 Eigenvalues --- 0.34826 0.35178 0.35293 0.36615 0.39492 Eigenvalues --- 0.47812 0.49488 0.51431 0.54320 0.56056 Eigenvalues --- 0.56850 0.59374 0.65496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 RFO step: Lambda=-1.31790533D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.68295 0.08879 0.22826 Iteration 1 RMS(Cart)= 0.02379650 RMS(Int)= 0.00026298 Iteration 2 RMS(Cart)= 0.00033786 RMS(Int)= 0.00008721 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74494 0.00017 -0.00036 -0.00034 -0.00070 2.74424 R2 2.07973 0.00095 0.00135 -0.00034 0.00102 2.08074 R3 2.06472 0.00010 -0.00076 0.00136 0.00061 2.06533 R4 2.07326 -0.00038 0.00076 -0.00079 -0.00003 2.07323 R5 2.76176 -0.00161 -0.00309 0.00068 -0.00241 2.75935 R6 2.63274 0.00172 -0.00082 0.00267 0.00185 2.63459 R7 2.90364 -0.00046 0.00003 -0.00137 -0.00134 2.90231 R8 2.07053 -0.00020 0.00009 -0.00106 -0.00096 2.06957 R9 2.06939 0.00034 -0.00004 0.00143 0.00139 2.07078 R10 2.07202 0.00007 0.00022 0.00005 0.00028 2.07229 R11 2.07130 -0.00010 -0.00018 -0.00019 -0.00037 2.07093 R12 2.06850 0.00003 -0.00006 0.00023 0.00017 2.06866 R13 2.67806 -0.00220 -0.00223 -0.00079 -0.00302 2.67504 R14 2.67639 -0.00175 -0.00078 -0.00227 -0.00305 2.67335 R15 2.63584 -0.00262 -0.00212 -0.00178 -0.00391 2.63193 R16 2.04732 0.00012 0.00027 0.00002 0.00029 2.04761 R17 2.64337 -0.00303 -0.00339 -0.00080 -0.00419 2.63918 R18 2.05357 0.00050 0.00081 0.00011 0.00092 2.05448 R19 2.64141 -0.00333 -0.00285 -0.00172 -0.00457 2.63684 R20 2.05055 0.00049 0.00083 0.00005 0.00089 2.05143 R21 2.63673 -0.00187 -0.00228 -0.00042 -0.00269 2.63403 R22 2.05372 0.00047 0.00070 0.00008 0.00078 2.05450 R23 2.04811 -0.00060 -0.00048 0.00003 -0.00045 2.04766 A1 1.97612 0.00012 -0.00193 -0.00068 -0.00261 1.97351 A2 1.89909 0.00025 0.00221 -0.00195 0.00026 1.89935 A3 1.93631 0.00001 0.00276 -0.00002 0.00275 1.93907 A4 1.88432 0.00009 0.00059 0.00082 0.00141 1.88572 A5 1.88411 -0.00013 -0.00306 0.00295 -0.00012 1.88399 A6 1.88097 -0.00037 -0.00061 -0.00112 -0.00171 1.87925 A7 2.04702 -0.00164 0.00554 -0.01089 -0.00493 2.04209 A8 2.07062 0.00245 0.00351 0.00593 0.00993 2.08055 A9 2.10960 -0.00081 0.00036 0.00316 0.00405 2.11365 A10 2.00509 -0.00009 -0.00104 -0.00022 -0.00126 2.00383 A11 1.90616 -0.00031 -0.00134 -0.00100 -0.00233 1.90383 A12 1.87185 -0.00021 0.00165 -0.00250 -0.00084 1.87100 A13 1.92231 0.00019 -0.00098 0.00116 0.00018 1.92249 A14 1.91136 0.00021 0.00075 0.00052 0.00127 1.91263 A15 1.83917 0.00022 0.00121 0.00217 0.00338 1.84255 A16 1.92960 -0.00016 0.00077 -0.00081 -0.00004 1.92957 A17 1.93672 -0.00004 -0.00080 0.00033 -0.00047 1.93624 A18 1.93784 0.00016 -0.00058 0.00115 0.00057 1.93841 A19 1.88477 0.00006 0.00068 -0.00101 -0.00033 1.88444 A20 1.88938 -0.00001 -0.00008 0.00019 0.00010 1.88948 A21 1.88368 -0.00001 0.00005 0.00011 0.00016 1.88384 A22 2.12739 -0.00069 0.00164 -0.00212 -0.00047 2.12691 A23 2.11042 0.00148 -0.00032 0.00205 0.00174 2.11215 A24 2.04531 -0.00079 -0.00138 0.00007 -0.00131 2.04400 A25 2.11195 0.00036 0.00046 0.00039 0.00085 2.11281 A26 2.10403 -0.00033 0.00063 -0.00189 -0.00126 2.10276 A27 2.06720 -0.00003 -0.00109 0.00150 0.00041 2.06762 A28 2.11655 0.00013 0.00034 -0.00058 -0.00024 2.11632 A29 2.07042 0.00012 0.00015 0.00083 0.00098 2.07140 A30 2.09620 -0.00024 -0.00049 -0.00025 -0.00074 2.09546 A31 2.06344 0.00018 0.00021 0.00032 0.00054 2.06398 A32 2.10970 -0.00010 -0.00022 -0.00016 -0.00038 2.10932 A33 2.11002 -0.00008 0.00001 -0.00017 -0.00016 2.10986 A34 2.11634 -0.00001 -0.00033 -0.00004 -0.00037 2.11598 A35 2.09611 -0.00018 -0.00049 -0.00009 -0.00058 2.09554 A36 2.07072 0.00020 0.00082 0.00013 0.00095 2.07166 A37 2.11259 0.00013 0.00074 -0.00020 0.00054 2.11313 A38 2.09993 0.00019 -0.00012 0.00003 -0.00009 2.09985 A39 2.07066 -0.00032 -0.00063 0.00017 -0.00046 2.07020 D1 -1.71596 -0.00011 -0.04748 -0.01076 -0.05814 -1.77409 D2 1.07603 -0.00030 -0.01320 -0.01557 -0.02887 1.04716 D3 0.37923 0.00025 -0.04645 -0.01151 -0.05785 0.32138 D4 -3.11197 0.00006 -0.01217 -0.01632 -0.02858 -3.14055 D5 2.44569 -0.00004 -0.04415 -0.01409 -0.05815 2.38754 D6 -1.04551 -0.00022 -0.00987 -0.01891 -0.02888 -1.07440 D7 1.48705 0.00021 0.02138 -0.01999 0.00134 1.48839 D8 -2.62660 0.00014 0.01827 -0.01941 -0.00119 -2.62779 D9 -0.64183 0.00014 0.01987 -0.01866 0.00117 -0.64066 D10 -1.29671 -0.00028 -0.01419 -0.01555 -0.02970 -1.32641 D11 0.87283 -0.00035 -0.01730 -0.01498 -0.03224 0.84059 D12 2.85760 -0.00034 -0.01570 -0.01422 -0.02988 2.82773 D13 -3.03178 0.00007 -0.00623 0.01091 0.00453 -3.02725 D14 0.12320 0.00029 -0.00271 0.01104 0.00818 0.13138 D15 -0.25275 -0.00027 0.03006 0.00305 0.03325 -0.21949 D16 2.90223 -0.00005 0.03358 0.00318 0.03690 2.93914 D17 3.13806 -0.00005 -0.00935 0.01076 0.00141 3.13946 D18 -1.05426 -0.00010 -0.00852 0.00918 0.00066 -1.05360 D19 1.04067 -0.00004 -0.00937 0.01030 0.00093 1.04160 D20 0.97706 0.00028 -0.00602 0.01132 0.00531 0.98237 D21 3.06792 0.00023 -0.00519 0.00975 0.00456 3.07249 D22 -1.12032 0.00029 -0.00604 0.01087 0.00483 -1.11549 D23 -1.03780 -0.00022 -0.00736 0.00775 0.00039 -1.03741 D24 1.05306 -0.00027 -0.00652 0.00617 -0.00035 1.05271 D25 -3.13518 -0.00021 -0.00738 0.00729 -0.00009 -3.13527 D26 -3.10943 0.00017 -0.00033 0.00294 0.00260 -3.10683 D27 0.03098 0.00014 -0.00061 0.00477 0.00416 0.03514 D28 0.01925 -0.00003 -0.00371 0.00283 -0.00089 0.01836 D29 -3.12352 -0.00006 -0.00399 0.00466 0.00067 -3.12286 D30 3.10891 -0.00019 0.00008 -0.00221 -0.00215 3.10676 D31 -0.03213 -0.00019 0.00295 -0.00408 -0.00114 -0.03326 D32 -0.01991 0.00002 0.00340 -0.00207 0.00133 -0.01857 D33 3.12224 0.00002 0.00627 -0.00393 0.00234 3.12459 D34 -0.00779 0.00000 0.00115 -0.00122 -0.00007 -0.00786 D35 3.13794 0.00001 0.00051 0.00005 0.00055 3.13849 D36 3.13496 0.00003 0.00142 -0.00301 -0.00159 3.13337 D37 -0.00249 0.00004 0.00077 -0.00175 -0.00098 -0.00347 D38 -0.00374 0.00002 0.00182 -0.00122 0.00059 -0.00315 D39 -3.13818 0.00001 0.00055 -0.00048 0.00007 -3.13811 D40 3.13366 0.00002 0.00247 -0.00250 -0.00003 3.13363 D41 -0.00078 0.00000 0.00121 -0.00176 -0.00055 -0.00133 D42 0.00309 -0.00003 -0.00213 0.00198 -0.00015 0.00294 D43 -3.13288 -0.00001 -0.00216 0.00116 -0.00100 -3.13389 D44 3.13752 -0.00002 -0.00086 0.00124 0.00037 3.13790 D45 0.00155 -0.00000 -0.00090 0.00041 -0.00048 0.00107 D46 0.00911 0.00002 -0.00052 -0.00031 -0.00083 0.00829 D47 -3.13303 0.00002 -0.00334 0.00152 -0.00182 -3.13485 D48 -3.13802 -0.00000 -0.00049 0.00050 0.00001 -3.13801 D49 0.00302 0.00000 -0.00331 0.00233 -0.00098 0.00204 Item Value Threshold Converged? Maximum Force 0.003330 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.086748 0.001800 NO RMS Displacement 0.023772 0.001200 NO Predicted change in Energy=-6.649926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126114 0.069396 0.073906 2 7 0 0.393154 -0.516782 1.375421 3 6 0 1.548119 -0.005826 2.108310 4 6 0 1.275499 1.253637 2.943904 5 1 0 2.185626 1.574712 3.464612 6 1 0 0.940275 2.080668 2.307809 7 1 0 0.499040 1.068340 3.692986 8 1 0 1.948747 -0.801666 2.745122 9 1 0 2.332012 0.204404 1.372029 10 6 0 -0.620889 -1.217398 2.026998 11 6 0 -0.468248 -1.693769 3.351236 12 6 0 -1.476600 -2.427373 3.971582 13 6 0 -2.675740 -2.710803 3.314159 14 6 0 -2.844080 -2.235693 2.013026 15 6 0 -1.845429 -1.499830 1.377356 16 1 0 -2.023707 -1.146215 0.368740 17 1 0 -3.768822 -2.433087 1.476475 18 1 0 -3.458663 -3.280463 3.805058 19 1 0 -1.317331 -2.776879 4.988662 20 1 0 0.440700 -1.493503 3.906020 21 1 0 -0.690460 0.807800 0.092521 22 1 0 1.029941 0.572976 -0.278221 23 1 0 -0.132954 -0.702598 -0.661315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452190 0.000000 3 C 2.483254 1.460186 0.000000 4 C 3.310649 2.524491 1.535834 0.000000 5 H 4.243165 3.457169 2.178088 1.096611 0.000000 6 H 3.114225 2.813438 2.182368 1.095889 1.773438 7 H 3.772890 2.809791 2.183025 1.094690 1.775707 8 H 3.349050 2.092154 1.095169 2.171877 2.494183 9 H 2.563072 2.068645 1.095808 2.165156 2.505609 10 C 2.455285 1.394166 2.485782 3.247001 4.211785 11 C 3.768674 2.455841 2.908565 3.448735 4.211753 12 C 4.898411 3.726445 4.299372 4.709566 5.448449 13 C 5.106773 4.241526 5.158678 5.609471 6.482372 14 C 4.230328 3.720334 4.926743 5.478403 6.474892 15 C 2.836977 2.444922 3.779221 4.447004 5.482595 16 H 2.487241 2.692733 4.133343 4.824471 5.891209 17 H 4.837371 4.583065 5.878833 6.417979 7.447858 18 H 6.163902 5.327060 6.218526 6.611501 7.452961 19 H 5.860004 4.592310 4.917923 5.210457 5.790490 20 H 4.150508 2.712965 2.582891 3.028091 3.557183 21 H 1.101081 2.138824 3.120356 3.492012 4.497890 22 H 1.092927 2.080289 2.509791 3.302376 4.043251 23 H 1.097106 2.111780 3.313958 4.336843 5.252164 6 7 8 9 10 6 H 0.000000 7 H 1.771499 0.000000 8 H 3.084819 2.548925 0.000000 9 H 2.516542 3.081073 1.744836 0.000000 10 C 3.659690 3.042097 2.700289 3.342175 0.000000 11 C 4.161616 2.946470 2.646712 3.919410 1.415568 12 C 5.378835 4.025020 3.984989 5.309375 2.444931 13 C 6.086584 4.950219 5.035324 6.111291 2.847710 14 C 5.747975 4.991529 5.056045 5.758202 2.445343 15 C 4.630968 4.177820 4.093164 4.511703 1.414674 16 H 4.791446 4.724311 4.641799 4.669374 2.173198 17 H 6.575766 5.948745 6.079605 6.647364 3.419132 18 H 7.094656 5.881162 6.042184 7.183025 3.933281 19 H 5.989952 4.445638 4.427438 5.940185 3.418839 20 H 3.946968 2.571348 2.024976 3.589020 2.175759 21 H 3.031005 3.800808 4.073338 3.337149 2.801512 22 H 2.994784 4.037044 3.445932 2.134142 3.353314 23 H 4.208812 4.742950 3.993383 3.321626 2.780311 11 12 13 14 15 11 C 0.000000 12 C 1.392760 0.000000 13 C 2.430793 1.396593 0.000000 14 C 2.780120 2.396390 1.395355 0.000000 15 C 2.414631 2.779637 2.430448 1.393870 0.000000 16 H 3.408012 3.862792 3.398319 2.136270 1.083574 17 H 3.867183 3.388196 2.156162 1.087197 2.140148 18 H 3.415573 2.164270 1.085571 2.163478 3.415687 19 H 2.138980 1.087185 2.157220 3.387957 3.866687 20 H 1.083549 2.133648 3.397693 3.863167 3.408896 21 H 4.114176 5.111895 5.167287 4.193956 2.882692 22 H 4.533835 5.774571 6.117227 5.305325 3.912188 23 H 4.146734 5.122887 5.128649 4.105202 2.779268 16 17 18 19 20 16 H 0.000000 17 H 2.434860 0.000000 18 H 4.292132 2.497307 0.000000 19 H 4.949920 4.296912 2.497962 0.000000 20 H 4.325074 4.950312 4.290507 2.431017 0.000000 21 H 2.381600 4.679209 6.177360 6.100417 4.595465 22 H 3.563557 5.928196 7.188166 6.668679 4.703766 23 H 2.198353 4.558978 6.136304 6.134136 4.670671 21 22 23 21 H 0.000000 22 H 1.775491 0.000000 23 H 1.777747 1.768099 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693611 1.813502 0.070904 2 7 0 -1.201931 0.483306 0.383454 3 6 0 -2.194450 -0.582443 0.489427 4 6 0 -2.574578 -1.243978 -0.843487 5 1 0 -3.319691 -2.032464 -0.683322 6 1 0 -3.001936 -0.510719 -1.536790 7 1 0 -1.699024 -1.691995 -1.324145 8 1 0 -1.834804 -1.337613 1.196370 9 1 0 -3.087943 -0.148328 0.952037 10 6 0 0.147800 0.193681 0.188411 11 6 0 0.660945 -1.116459 0.343486 12 6 0 2.019392 -1.379475 0.184663 13 6 0 2.920803 -0.363904 -0.141755 14 6 0 2.425774 0.929753 -0.310321 15 6 0 1.069294 1.210518 -0.155380 16 1 0 0.730081 2.229065 -0.302452 17 1 0 3.100339 1.741307 -0.571738 18 1 0 3.977878 -0.576816 -0.267152 19 1 0 2.372183 -2.399470 0.315505 20 1 0 0.000774 -1.939774 0.589261 21 1 0 -1.547507 2.090589 -0.984679 22 1 0 -2.764366 1.853327 0.286278 23 1 0 -1.200689 2.572576 0.690967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5052582 0.9375334 0.7356551 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.8349270437 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000047 -0.000789 0.001049 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530468385 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0101 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 0.000276519 0.000175232 0.000266771 2 7 0.000796571 -0.000100450 0.000085046 3 6 -0.000110668 -0.000107168 0.000058152 4 6 -0.000170443 -0.000129230 -0.000113183 5 1 0.000025594 -0.000041432 0.000037802 6 1 -0.000015096 0.000041572 -0.000015763 7 1 0.000006107 0.000034078 0.000008930 8 1 -0.000120067 -0.000101419 0.000049542 9 1 -0.000154309 -0.000095263 0.000069436 10 6 -0.000206966 -0.000017544 0.000647433 11 6 -0.000637827 -0.000171701 -0.000313600 12 6 -0.000183447 0.000277591 -0.000968693 13 6 0.000780338 0.000620803 -0.000593905 14 6 0.000637689 -0.000055780 0.000697658 15 6 0.000341254 -0.000078019 0.000270998 16 1 0.000056632 -0.000006742 0.000083274 17 1 -0.000191457 -0.000065544 -0.000065948 18 1 -0.000161348 -0.000108157 0.000102867 19 1 -0.000025898 -0.000080048 0.000192912 20 1 -0.000009097 0.000017231 0.000039682 21 1 -0.000353519 0.000224415 -0.000241005 22 1 -0.000359468 -0.000220401 -0.000161697 23 1 -0.000221094 -0.000012022 -0.000136707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968693 RMS 0.000298029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017931 RMS 0.000259056 Search for a local minimum. Step number 18 out of a maximum of 121 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 15 16 17 18 DE= -6.22D-05 DEPred=-6.65D-05 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.2150D+00 4.0673D-01 Trust test= 9.35D-01 RLast= 1.36D-01 DXMaxT set to 7.22D-01 ITU= 1 0 1 -1 0 1 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00244 0.00455 0.00544 0.02211 Eigenvalues --- 0.02649 0.02783 0.02822 0.02835 0.02854 Eigenvalues --- 0.02858 0.02859 0.02870 0.02957 0.04482 Eigenvalues --- 0.05217 0.05464 0.05500 0.06745 0.07384 Eigenvalues --- 0.09982 0.13005 0.15498 0.15747 0.15853 Eigenvalues --- 0.15955 0.15998 0.16004 0.16112 0.16113 Eigenvalues --- 0.16156 0.16435 0.17580 0.21779 0.21916 Eigenvalues --- 0.22507 0.23446 0.23935 0.26951 0.28627 Eigenvalues --- 0.31009 0.33052 0.33238 0.33251 0.33372 Eigenvalues --- 0.34242 0.34435 0.34681 0.34802 0.34823 Eigenvalues --- 0.34998 0.35059 0.35431 0.36474 0.41147 Eigenvalues --- 0.47368 0.48683 0.51280 0.54085 0.55906 Eigenvalues --- 0.56774 0.57840 0.62284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 RFO step: Lambda=-4.05491012D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38295 0.73466 0.24387 -0.36148 Iteration 1 RMS(Cart)= 0.02647991 RMS(Int)= 0.00035734 Iteration 2 RMS(Cart)= 0.00047959 RMS(Int)= 0.00008996 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00008996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74424 0.00043 -0.00001 0.00058 0.00057 2.74481 R2 2.08074 0.00041 -0.00156 0.00340 0.00184 2.08258 R3 2.06533 -0.00035 0.00028 -0.00042 -0.00014 2.06519 R4 2.07323 0.00015 -0.00051 -0.00066 -0.00117 2.07206 R5 2.75935 -0.00052 0.00281 -0.00386 -0.00105 2.75831 R6 2.63459 -0.00041 0.00011 0.00181 0.00192 2.63651 R7 2.90231 -0.00010 0.00153 -0.00154 -0.00001 2.90229 R8 2.06957 0.00006 0.00037 -0.00061 -0.00024 2.06933 R9 2.07078 -0.00018 -0.00101 0.00070 -0.00031 2.07047 R10 2.07229 0.00003 -0.00042 0.00043 0.00001 2.07230 R11 2.07093 0.00005 0.00027 -0.00033 -0.00006 2.07087 R12 2.06866 -0.00000 -0.00011 0.00010 -0.00000 2.06866 R13 2.67504 -0.00070 0.00363 -0.00482 -0.00119 2.67385 R14 2.67335 -0.00075 0.00299 -0.00401 -0.00103 2.67232 R15 2.63193 -0.00070 0.00388 -0.00512 -0.00124 2.63069 R16 2.04761 0.00002 -0.00033 0.00037 0.00004 2.04765 R17 2.63918 -0.00081 0.00517 -0.00653 -0.00136 2.63782 R18 2.05448 0.00020 -0.00134 0.00159 0.00026 2.05474 R19 2.63684 -0.00095 0.00472 -0.00638 -0.00166 2.63518 R20 2.05143 0.00022 -0.00123 0.00157 0.00035 2.05178 R21 2.63403 -0.00051 0.00363 -0.00429 -0.00066 2.63337 R22 2.05450 0.00021 -0.00118 0.00141 0.00024 2.05474 R23 2.04766 -0.00009 0.00018 -0.00066 -0.00048 2.04718 A1 1.97351 0.00025 0.00331 0.00134 0.00464 1.97815 A2 1.89935 0.00034 -0.00168 0.00180 0.00010 1.89945 A3 1.93907 -0.00001 -0.00405 0.00002 -0.00404 1.93503 A4 1.88572 -0.00015 -0.00065 0.00278 0.00212 1.88785 A5 1.88399 -0.00028 0.00187 -0.00314 -0.00126 1.88273 A6 1.87925 -0.00017 0.00124 -0.00295 -0.00173 1.87753 A7 2.04209 0.00102 -0.00190 -0.00290 -0.00519 2.03690 A8 2.08055 -0.00071 -0.00497 0.00214 -0.00337 2.07718 A9 2.11365 -0.00033 -0.00342 -0.00158 -0.00548 2.10817 A10 2.00383 -0.00018 0.00153 -0.00071 0.00081 2.00465 A11 1.90383 -0.00004 0.00255 -0.00332 -0.00078 1.90306 A12 1.87100 0.00004 -0.00125 -0.00087 -0.00212 1.86889 A13 1.92249 0.00009 0.00006 -0.00027 -0.00021 1.92228 A14 1.91263 0.00010 -0.00053 0.00188 0.00136 1.91399 A15 1.84255 0.00000 -0.00276 0.00367 0.00091 1.84347 A16 1.92957 -0.00006 -0.00016 0.00010 -0.00007 1.92950 A17 1.93624 0.00002 0.00146 -0.00105 0.00041 1.93666 A18 1.93841 0.00005 -0.00208 0.00141 -0.00068 1.93773 A19 1.88444 0.00002 0.00004 -0.00005 -0.00001 1.88443 A20 1.88948 -0.00002 0.00029 -0.00059 -0.00030 1.88917 A21 1.88384 -0.00003 0.00050 0.00016 0.00066 1.88450 A22 2.12691 0.00053 -0.00289 0.00270 -0.00019 2.12672 A23 2.11215 -0.00059 0.00187 -0.00116 0.00072 2.11287 A24 2.04400 0.00006 0.00105 -0.00166 -0.00061 2.04339 A25 2.11281 -0.00012 -0.00012 0.00054 0.00042 2.11322 A26 2.10276 0.00008 0.00005 -0.00002 0.00003 2.10280 A27 2.06762 0.00003 0.00006 -0.00052 -0.00045 2.06716 A28 2.11632 0.00007 -0.00033 0.00025 -0.00008 2.11623 A29 2.07140 0.00002 -0.00050 0.00078 0.00028 2.07168 A30 2.09546 -0.00009 0.00083 -0.00103 -0.00020 2.09526 A31 2.06398 0.00008 -0.00055 0.00071 0.00016 2.06414 A32 2.10932 -0.00004 0.00025 -0.00042 -0.00017 2.10915 A33 2.10986 -0.00004 0.00029 -0.00028 0.00001 2.10987 A34 2.11598 -0.00005 0.00063 -0.00083 -0.00021 2.11577 A35 2.09554 -0.00002 0.00070 -0.00079 -0.00009 2.09545 A36 2.07166 0.00007 -0.00133 0.00161 0.00029 2.07195 A37 2.11313 -0.00004 -0.00071 0.00102 0.00031 2.11344 A38 2.09985 -0.00003 0.00094 -0.00051 0.00043 2.10027 A39 2.07020 0.00007 -0.00022 -0.00051 -0.00073 2.06947 D1 -1.77409 -0.00001 0.07098 -0.00087 0.07008 -1.70401 D2 1.04716 -0.00012 0.03472 -0.00894 0.02580 1.07296 D3 0.32138 0.00019 0.07113 0.00473 0.07583 0.39722 D4 -3.14055 0.00009 0.03487 -0.00333 0.03155 -3.10900 D5 2.38754 0.00019 0.06916 0.00224 0.07138 2.45892 D6 -1.07440 0.00008 0.03289 -0.00582 0.02711 -1.04729 D7 1.48839 -0.00010 -0.01467 -0.00183 -0.01637 1.47203 D8 -2.62779 -0.00014 -0.01146 -0.00534 -0.01667 -2.64446 D9 -0.64066 -0.00013 -0.01407 -0.00314 -0.01707 -0.65773 D10 -1.32641 0.00008 0.02279 0.00568 0.02834 -1.29807 D11 0.84059 0.00004 0.02600 0.00217 0.02803 0.86863 D12 2.82773 0.00004 0.02339 0.00437 0.02763 2.85536 D13 -3.02725 -0.00000 -0.00517 0.00245 -0.00255 -3.02980 D14 0.13138 0.00007 -0.00847 0.01078 0.00247 0.13386 D15 -0.21949 0.00014 -0.04229 -0.00616 -0.04861 -0.26810 D16 2.93914 0.00020 -0.04559 0.00217 -0.04358 2.89556 D17 3.13946 -0.00006 0.00624 -0.00893 -0.00269 3.13677 D18 -1.05360 -0.00005 0.00714 -0.00961 -0.00247 -1.05608 D19 1.04160 -0.00004 0.00735 -0.00917 -0.00182 1.03979 D20 0.98237 0.00006 0.00167 -0.00376 -0.00209 0.98027 D21 3.07249 0.00006 0.00257 -0.00444 -0.00188 3.07061 D22 -1.11549 0.00008 0.00279 -0.00401 -0.00122 -1.11672 D23 -1.03741 -0.00006 0.00527 -0.00914 -0.00386 -1.04127 D24 1.05271 -0.00005 0.00617 -0.00982 -0.00365 1.04906 D25 -3.13527 -0.00004 0.00639 -0.00938 -0.00299 -3.13826 D26 -3.10683 0.00006 -0.00061 0.00592 0.00532 -3.10151 D27 0.03514 0.00007 -0.00278 0.00518 0.00241 0.03755 D28 0.01836 -0.00001 0.00260 -0.00210 0.00049 0.01886 D29 -3.12286 -0.00000 0.00043 -0.00284 -0.00242 -3.12527 D30 3.10676 -0.00006 0.00028 -0.00663 -0.00634 3.10043 D31 -0.03326 -0.00004 -0.00237 -0.00579 -0.00815 -0.04141 D32 -0.01857 0.00000 -0.00282 0.00128 -0.00154 -0.02012 D33 3.12459 0.00002 -0.00547 0.00212 -0.00336 3.12123 D34 -0.00786 0.00001 -0.00047 0.00090 0.00043 -0.00743 D35 3.13849 0.00001 -0.00089 0.00045 -0.00045 3.13804 D36 3.13337 0.00000 0.00165 0.00163 0.00328 3.13665 D37 -0.00347 0.00000 0.00123 0.00117 0.00241 -0.00107 D38 -0.00315 0.00000 -0.00148 0.00115 -0.00033 -0.00348 D39 -3.13811 0.00000 0.00060 -0.00045 0.00014 -3.13797 D40 3.13363 -0.00000 -0.00106 0.00161 0.00056 3.13419 D41 -0.00133 -0.00000 0.00102 0.00001 0.00103 -0.00030 D42 0.00294 -0.00001 0.00125 -0.00198 -0.00073 0.00221 D43 -3.13389 -0.00001 0.00203 -0.00091 0.00111 -3.13277 D44 3.13790 -0.00001 -0.00083 -0.00038 -0.00120 3.13669 D45 0.00107 -0.00001 -0.00005 0.00069 0.00064 0.00171 D46 0.00829 0.00001 0.00094 0.00077 0.00171 0.00999 D47 -3.13485 -0.00001 0.00354 -0.00006 0.00349 -3.13136 D48 -3.13801 0.00001 0.00018 -0.00029 -0.00011 -3.13812 D49 0.00204 -0.00001 0.00279 -0.00111 0.00167 0.00371 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.095531 0.001800 NO RMS Displacement 0.026529 0.001200 NO Predicted change in Energy=-1.950101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139365 0.058703 0.072559 2 7 0 0.411197 -0.536765 1.369193 3 6 0 1.548577 -0.001765 2.111264 4 6 0 1.245261 1.255399 2.939700 5 1 0 2.143796 1.593075 3.469959 6 1 0 0.903545 2.075041 2.297580 7 1 0 0.463851 1.058414 3.680604 8 1 0 1.956842 -0.787991 2.754912 9 1 0 2.334477 0.219023 1.380476 10 6 0 -0.609993 -1.224522 2.025464 11 6 0 -0.453987 -1.712307 3.344471 12 6 0 -1.466199 -2.437560 3.966872 13 6 0 -2.672766 -2.701693 3.316571 14 6 0 -2.844869 -2.215603 2.020939 15 6 0 -1.842591 -1.486650 1.383782 16 1 0 -2.025757 -1.121254 0.380529 17 1 0 -3.776374 -2.397273 1.490311 18 1 0 -3.459122 -3.265189 3.809500 19 1 0 -1.303773 -2.796872 4.980175 20 1 0 0.462371 -1.529809 3.893206 21 1 0 -0.648255 0.828960 0.102312 22 1 0 1.055462 0.522423 -0.301680 23 1 0 -0.164753 -0.705737 -0.652303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452492 0.000000 3 C 2.479083 1.459633 0.000000 4 C 3.297815 2.524679 1.535827 0.000000 5 H 4.232537 3.457070 2.178038 1.096616 0.000000 6 H 3.098437 2.815287 2.182636 1.095856 1.773411 7 H 3.758018 2.808912 2.182530 1.094689 1.775515 8 H 3.348900 2.091016 1.095041 2.171620 2.493134 9 H 2.560248 2.066482 1.095644 2.166021 2.508050 10 C 2.453986 1.395182 2.482322 3.229210 4.196281 11 C 3.767486 2.456047 2.908095 3.443626 4.205921 12 C 4.896411 3.726336 4.297122 4.695215 5.433692 13 C 5.104065 4.241465 5.153844 5.581356 6.455062 14 C 4.227802 3.720919 4.920529 5.442530 6.441465 15 C 2.834709 2.445824 3.772816 4.412997 5.452350 16 H 2.484934 2.694036 4.126084 4.785122 5.856393 17 H 4.834755 4.583875 5.871895 6.376485 7.408799 18 H 6.161339 5.327172 6.213774 6.582057 7.423659 19 H 5.858468 4.592211 4.917232 5.204038 5.782570 20 H 4.150308 2.712822 2.586520 3.046223 3.571937 21 H 1.102056 2.143043 3.090641 3.437735 4.440773 22 H 1.092851 2.080570 2.517982 3.328636 4.068910 23 H 1.096485 2.108724 3.326917 4.328588 5.254234 6 7 8 9 10 6 H 0.000000 7 H 1.771896 0.000000 8 H 3.084726 2.548556 0.000000 9 H 2.516635 3.081299 1.745210 0.000000 10 C 3.640325 3.017353 2.703941 3.342116 0.000000 11 C 4.157268 2.938078 2.648402 3.919546 1.414938 12 C 5.363375 4.003607 3.988374 5.309615 2.444098 13 C 6.053555 4.910120 5.040930 6.111589 2.846756 14 C 5.704101 4.941791 5.062926 5.758752 2.444777 15 C 4.589329 4.131878 4.099245 4.511899 1.414131 16 H 4.740486 4.673285 4.648640 4.669891 2.172755 17 H 6.523414 5.892254 6.087591 6.648276 3.418728 18 H 7.059520 5.839509 6.048250 7.183709 3.932510 19 H 5.983653 4.435832 4.429335 5.940565 3.418176 20 H 3.966813 2.596941 2.019765 3.588455 2.175230 21 H 2.963108 3.754144 4.054300 3.301882 2.813675 22 H 3.031477 4.061511 3.445639 2.134850 3.352784 23 H 4.192350 4.720323 4.014604 3.351645 2.763660 11 12 13 14 15 11 C 0.000000 12 C 1.392102 0.000000 13 C 2.429535 1.395873 0.000000 14 C 2.778734 2.395132 1.394477 0.000000 15 C 2.413181 2.778175 2.429237 1.393522 0.000000 16 H 3.406575 3.861040 3.396579 2.135296 1.083319 17 H 3.865920 3.387018 2.155423 1.087323 2.140117 18 H 3.414459 2.163672 1.085754 2.162843 3.414745 19 H 2.138678 1.087322 2.156566 3.386728 3.865365 20 H 1.083572 2.132796 3.396307 3.861805 3.407627 21 H 4.124000 5.125819 5.186099 4.216113 2.903559 22 H 4.535071 5.774150 6.114438 5.301314 3.908436 23 H 4.131712 5.101937 5.101562 4.075407 2.751474 16 17 18 19 20 16 H 0.000000 17 H 2.434030 0.000000 18 H 4.290552 2.496510 0.000000 19 H 4.948303 4.295647 2.497064 0.000000 20 H 4.323957 4.949076 4.289132 2.430270 0.000000 21 H 2.403800 4.703217 6.197280 6.113093 4.600888 22 H 3.558229 5.923048 7.185351 6.669460 4.707493 23 H 2.168579 4.527240 6.108302 6.115147 4.661978 21 22 23 21 H 0.000000 22 H 1.777590 0.000000 23 H 1.777221 1.766419 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704115 1.802617 0.085780 2 7 0 -1.205643 0.476765 0.407300 3 6 0 -2.193065 -0.595828 0.478521 4 6 0 -2.546002 -1.239083 -0.870710 5 1 0 -3.287065 -2.035963 -0.735161 6 1 0 -2.967930 -0.498628 -1.559624 7 1 0 -1.658822 -1.672904 -1.342997 8 1 0 -1.840796 -1.359635 1.179677 9 1 0 -3.095889 -0.172452 0.932501 10 6 0 0.144108 0.192189 0.198202 11 6 0 0.666459 -1.112405 0.363231 12 6 0 2.024476 -1.369165 0.196462 13 6 0 2.916815 -0.352386 -0.147563 14 6 0 2.413308 0.935710 -0.326047 15 6 0 1.056595 1.209820 -0.164510 16 1 0 0.710447 2.224021 -0.323127 17 1 0 3.081105 1.748092 -0.602367 18 1 0 3.974232 -0.560692 -0.279249 19 1 0 2.384674 -2.385565 0.335950 20 1 0 0.013900 -1.936600 0.625903 21 1 0 -1.596363 2.063090 -0.979617 22 1 0 -2.765056 1.852586 0.343134 23 1 0 -1.184404 2.568489 0.673675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5026263 0.9399058 0.7399077 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.2213248629 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.001239 0.000511 -0.002272 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530482936 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0100 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 -0.000004641 -0.000030488 0.000017662 2 7 0.000065284 0.000155550 -0.000228758 3 6 0.000331485 -0.000019480 0.000267733 4 6 -0.000042613 -0.000122710 -0.000111880 5 1 0.000002410 -0.000023133 -0.000003241 6 1 -0.000034666 0.000066299 0.000004659 7 1 0.000005778 0.000054163 0.000007178 8 1 0.000034236 -0.000043938 0.000063452 9 1 0.000048563 -0.000019505 0.000162741 10 6 -0.000337670 -0.000288623 0.000264657 11 6 -0.000060053 0.000029498 -0.000142230 12 6 -0.000058826 0.000065421 -0.000285817 13 6 0.000192663 0.000173346 -0.000190700 14 6 0.000125666 -0.000013664 0.000266529 15 6 0.000283726 0.000031979 0.000071725 16 1 0.000009817 0.000024279 -0.000005382 17 1 -0.000112485 -0.000037374 -0.000053569 18 1 -0.000081322 -0.000072262 0.000044401 19 1 -0.000012167 -0.000035005 0.000113554 20 1 0.000004919 0.000054084 0.000032545 21 1 -0.000037109 0.000062981 -0.000081844 22 1 -0.000239164 0.000004627 -0.000066721 23 1 -0.000083830 -0.000016045 -0.000146693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337670 RMS 0.000129093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630148 RMS 0.000119323 Search for a local minimum. Step number 19 out of a maximum of 121 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 15 16 17 18 19 DE= -1.46D-05 DEPred=-1.95D-05 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.2150D+00 4.8400D-01 Trust test= 7.46D-01 RLast= 1.61D-01 DXMaxT set to 7.22D-01 ITU= 1 1 0 1 -1 0 1 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00239 0.00378 0.00544 0.02176 Eigenvalues --- 0.02650 0.02786 0.02825 0.02834 0.02854 Eigenvalues --- 0.02858 0.02859 0.02871 0.02949 0.04468 Eigenvalues --- 0.05229 0.05455 0.05506 0.06743 0.07459 Eigenvalues --- 0.10025 0.13034 0.15398 0.15761 0.15820 Eigenvalues --- 0.15952 0.15999 0.16010 0.16094 0.16121 Eigenvalues --- 0.16170 0.16420 0.17605 0.21812 0.21913 Eigenvalues --- 0.22365 0.23427 0.23954 0.26687 0.28669 Eigenvalues --- 0.31004 0.33038 0.33235 0.33251 0.33369 Eigenvalues --- 0.34323 0.34439 0.34717 0.34811 0.34833 Eigenvalues --- 0.35013 0.35328 0.35383 0.36450 0.44594 Eigenvalues --- 0.45463 0.48841 0.51293 0.52439 0.55650 Eigenvalues --- 0.56691 0.57196 0.60864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 RFO step: Lambda=-1.07009500D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95698 0.48743 -0.41331 0.02900 -0.06010 Iteration 1 RMS(Cart)= 0.01149122 RMS(Int)= 0.00003899 Iteration 2 RMS(Cart)= 0.00006738 RMS(Int)= 0.00001189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74481 0.00032 -0.00038 0.00052 0.00014 2.74495 R2 2.08258 0.00007 0.00018 -0.00033 -0.00015 2.08243 R3 2.06519 -0.00018 0.00040 -0.00062 -0.00022 2.06497 R4 2.07206 0.00013 -0.00007 0.00067 0.00060 2.07266 R5 2.75831 0.00043 -0.00070 0.00071 0.00001 2.75832 R6 2.63651 0.00012 0.00095 -0.00132 -0.00037 2.63614 R7 2.90229 -0.00006 -0.00050 -0.00002 -0.00052 2.90177 R8 2.06933 0.00008 -0.00045 0.00053 0.00008 2.06940 R9 2.07047 -0.00008 0.00061 -0.00049 0.00012 2.07059 R10 2.07230 -0.00001 0.00008 -0.00005 0.00003 2.07233 R11 2.07087 0.00006 -0.00015 0.00034 0.00020 2.07107 R12 2.06866 -0.00001 0.00008 -0.00004 0.00004 2.06870 R13 2.67385 -0.00023 -0.00095 0.00060 -0.00035 2.67350 R14 2.67232 -0.00030 -0.00112 0.00052 -0.00060 2.67172 R15 2.63069 -0.00010 -0.00138 0.00121 -0.00017 2.63052 R16 2.04765 0.00003 0.00009 -0.00002 0.00008 2.04773 R17 2.63782 -0.00015 -0.00129 0.00116 -0.00013 2.63769 R18 2.05474 0.00012 0.00025 -0.00001 0.00025 2.05499 R19 2.63518 -0.00024 -0.00157 0.00131 -0.00026 2.63492 R20 2.05178 0.00012 0.00025 -0.00002 0.00023 2.05201 R21 2.63337 -0.00003 -0.00079 0.00075 -0.00005 2.63333 R22 2.05474 0.00013 0.00021 0.00008 0.00028 2.05503 R23 2.04718 0.00001 -0.00017 0.00023 0.00006 2.04724 A1 1.97815 0.00004 -0.00104 0.00002 -0.00101 1.97714 A2 1.89945 0.00022 -0.00020 0.00090 0.00070 1.90015 A3 1.93503 0.00009 0.00095 0.00070 0.00164 1.93667 A4 1.88785 -0.00015 0.00054 -0.00117 -0.00064 1.88721 A5 1.88273 -0.00011 0.00039 -0.00088 -0.00049 1.88224 A6 1.87753 -0.00011 -0.00063 0.00041 -0.00023 1.87730 A7 2.03690 0.00063 -0.00291 0.00522 0.00235 2.03925 A8 2.07718 -0.00038 0.00455 -0.00453 0.00002 2.07720 A9 2.10817 -0.00025 0.00189 -0.00057 0.00133 2.10950 A10 2.00465 -0.00017 -0.00044 -0.00037 -0.00082 2.00383 A11 1.90306 0.00004 -0.00079 0.00044 -0.00035 1.90271 A12 1.86889 0.00016 -0.00060 0.00159 0.00099 1.86988 A13 1.92228 0.00006 0.00016 0.00043 0.00058 1.92286 A14 1.91399 -0.00004 0.00050 -0.00086 -0.00035 1.91363 A15 1.84347 -0.00005 0.00131 -0.00129 0.00002 1.84348 A16 1.92950 -0.00005 -0.00008 -0.00023 -0.00030 1.92920 A17 1.93666 0.00006 -0.00003 0.00038 0.00035 1.93701 A18 1.93773 0.00007 0.00007 0.00073 0.00080 1.93854 A19 1.88443 -0.00001 -0.00020 -0.00002 -0.00022 1.88422 A20 1.88917 -0.00002 0.00011 -0.00025 -0.00014 1.88904 A21 1.88450 -0.00006 0.00012 -0.00066 -0.00054 1.88397 A22 2.12672 0.00010 -0.00071 0.00127 0.00055 2.12727 A23 2.11287 -0.00019 0.00116 -0.00237 -0.00121 2.11166 A24 2.04339 0.00009 -0.00046 0.00115 0.00069 2.04408 A25 2.11322 -0.00008 0.00039 -0.00094 -0.00054 2.11268 A26 2.10280 0.00003 -0.00069 0.00061 -0.00009 2.10271 A27 2.06716 0.00004 0.00030 0.00033 0.00063 2.06779 A28 2.11623 0.00002 -0.00018 0.00029 0.00010 2.11634 A29 2.07168 0.00001 0.00043 -0.00033 0.00010 2.07178 A30 2.09526 -0.00004 -0.00025 0.00004 -0.00020 2.09506 A31 2.06414 0.00001 0.00019 -0.00003 0.00016 2.06430 A32 2.10915 -0.00000 -0.00015 0.00012 -0.00003 2.10913 A33 2.10987 -0.00001 -0.00004 -0.00009 -0.00013 2.10974 A34 2.11577 -0.00004 -0.00008 -0.00008 -0.00016 2.11560 A35 2.09545 0.00000 -0.00018 0.00014 -0.00004 2.09541 A36 2.07195 0.00003 0.00027 -0.00006 0.00021 2.07216 A37 2.11344 -0.00001 0.00014 -0.00039 -0.00024 2.11320 A38 2.10027 -0.00001 0.00007 -0.00044 -0.00038 2.09990 A39 2.06947 0.00002 -0.00021 0.00083 0.00062 2.07009 D1 -1.70401 0.00001 -0.02181 0.00210 -0.01972 -1.72373 D2 1.07296 -0.00003 -0.01101 0.00236 -0.00864 1.06432 D3 0.39722 0.00000 -0.02193 0.00125 -0.02069 0.37652 D4 -3.10900 -0.00004 -0.01113 0.00152 -0.00961 -3.11861 D5 2.45892 0.00006 -0.02228 0.00272 -0.01957 2.43935 D6 -1.04729 0.00002 -0.01148 0.00298 -0.00849 -1.05578 D7 1.47203 -0.00009 -0.00160 -0.00220 -0.00377 1.46825 D8 -2.64446 -0.00010 -0.00234 -0.00156 -0.00388 -2.64833 D9 -0.65773 -0.00005 -0.00151 -0.00204 -0.00352 -0.66125 D10 -1.29807 -0.00002 -0.01314 -0.00162 -0.01478 -1.31286 D11 0.86863 -0.00003 -0.01388 -0.00098 -0.01489 0.85374 D12 2.85536 0.00002 -0.01304 -0.00146 -0.01453 2.84083 D13 -3.02980 -0.00001 0.00210 0.00554 0.00769 -3.02211 D14 0.13386 -0.00002 0.00319 0.00304 0.00629 0.14014 D15 -0.26810 0.00013 0.01247 0.00700 0.01943 -0.24868 D16 2.89556 0.00012 0.01357 0.00450 0.01802 2.91358 D17 3.13677 -0.00003 0.00215 -0.00190 0.00025 3.13702 D18 -1.05608 -0.00004 0.00183 -0.00183 0.00001 -1.05607 D19 1.03979 -0.00002 0.00202 -0.00192 0.00010 1.03988 D20 0.98027 -0.00001 0.00341 -0.00255 0.00086 0.98113 D21 3.07061 -0.00001 0.00309 -0.00247 0.00062 3.07122 D22 -1.11672 0.00000 0.00327 -0.00257 0.00071 -1.11601 D23 -1.04127 0.00003 0.00144 -0.00073 0.00071 -1.04056 D24 1.04906 0.00003 0.00112 -0.00066 0.00046 1.04953 D25 -3.13826 0.00004 0.00131 -0.00075 0.00055 -3.13771 D26 -3.10151 0.00001 0.00108 -0.00212 -0.00104 -3.10255 D27 0.03755 0.00003 0.00175 -0.00084 0.00091 0.03845 D28 0.01886 0.00001 0.00004 0.00025 0.00029 0.01914 D29 -3.12527 0.00003 0.00070 0.00153 0.00223 -3.12304 D30 3.10043 0.00000 -0.00083 0.00223 0.00140 3.10183 D31 -0.04141 -0.00000 -0.00071 0.00273 0.00202 -0.03939 D32 -0.02012 -0.00001 0.00022 -0.00016 0.00007 -0.02005 D33 3.12123 -0.00001 0.00034 0.00034 0.00068 3.12191 D34 -0.00743 -0.00000 -0.00017 -0.00009 -0.00027 -0.00770 D35 3.13804 0.00001 0.00016 0.00028 0.00044 3.13848 D36 3.13665 -0.00002 -0.00083 -0.00135 -0.00218 3.13447 D37 -0.00107 -0.00001 -0.00049 -0.00098 -0.00147 -0.00254 D38 -0.00348 -0.00001 0.00004 -0.00014 -0.00010 -0.00358 D39 -3.13797 -0.00000 0.00009 -0.00043 -0.00034 -3.13831 D40 3.13419 -0.00002 -0.00030 -0.00051 -0.00081 3.13337 D41 -0.00030 -0.00001 -0.00025 -0.00080 -0.00106 -0.00136 D42 0.00221 0.00001 0.00023 0.00023 0.00045 0.00266 D43 -3.13277 0.00000 -0.00020 -0.00005 -0.00025 -3.13302 D44 3.13669 0.00001 0.00018 0.00052 0.00070 3.13739 D45 0.00171 -0.00000 -0.00025 0.00024 -0.00001 0.00170 D46 0.00999 -0.00000 -0.00036 -0.00009 -0.00045 0.00955 D47 -3.13136 0.00000 -0.00047 -0.00058 -0.00105 -3.13241 D48 -3.13812 0.00001 0.00006 0.00019 0.00025 -3.13788 D49 0.00371 0.00001 -0.00005 -0.00030 -0.00036 0.00335 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.037098 0.001800 NO RMS Displacement 0.011501 0.001200 NO Predicted change in Energy=-5.002191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131634 0.066083 0.076408 2 7 0 0.405392 -0.530991 1.371978 3 6 0 1.549109 -0.005731 2.111273 4 6 0 1.258186 1.255504 2.937448 5 1 0 2.160600 1.585971 3.465690 6 1 0 0.923075 2.077255 2.294366 7 1 0 0.476009 1.067832 3.679987 8 1 0 1.950478 -0.794988 2.755618 9 1 0 2.336516 0.206767 1.379554 10 6 0 -0.613451 -1.223091 2.026910 11 6 0 -0.459868 -1.705100 3.348124 12 6 0 -1.470782 -2.433619 3.968613 13 6 0 -2.673185 -2.706300 3.314281 14 6 0 -2.842766 -2.225437 2.016513 15 6 0 -1.841609 -1.493632 1.380919 16 1 0 -2.021629 -1.132979 0.375347 17 1 0 -3.771217 -2.414145 1.482690 18 1 0 -3.458506 -3.272686 3.805813 19 1 0 -1.311067 -2.788284 4.984121 20 1 0 0.452671 -1.513867 3.900316 21 1 0 -0.664463 0.827420 0.107154 22 1 0 1.043215 0.542055 -0.293112 23 1 0 -0.162036 -0.697987 -0.653614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452564 0.000000 3 C 2.480941 1.459638 0.000000 4 C 3.296877 2.523791 1.535551 0.000000 5 H 4.232493 3.456285 2.177586 1.096630 0.000000 6 H 3.096858 2.814558 2.182721 1.095961 1.773366 7 H 3.756046 2.808581 2.182876 1.094708 1.775454 8 H 3.350791 2.090800 1.095082 2.171831 2.493456 9 H 2.565051 2.067264 1.095708 2.165567 2.507013 10 C 2.453891 1.394984 2.483093 3.236594 4.201937 11 C 3.767106 2.456087 2.907515 3.447541 4.208542 12 C 4.895458 3.725928 4.296987 4.703212 5.440310 13 C 5.102640 4.240536 5.154422 5.594066 6.466219 14 C 4.226361 3.719826 4.921854 5.457370 6.454503 15 C 2.833398 2.444539 3.774153 4.425976 5.463323 16 H 2.482671 2.691858 4.127263 4.798584 5.868045 17 H 4.833364 4.582859 5.873794 6.393555 7.424262 18 H 6.159946 5.326364 6.214553 6.595888 7.436167 19 H 5.857853 4.592296 4.916957 5.209813 5.787246 20 H 4.149890 2.713075 2.584053 3.040622 3.565798 21 H 1.101975 2.142346 3.100086 3.448246 4.453778 22 H 1.092737 2.081050 2.517353 3.315380 4.057943 23 H 1.096803 2.110186 3.324430 4.327688 5.251644 6 7 8 9 10 6 H 0.000000 7 H 1.771651 0.000000 8 H 3.085140 2.549239 0.000000 9 H 2.516629 3.081382 1.745305 0.000000 10 C 3.650305 3.027857 2.699632 3.341537 0.000000 11 C 4.162829 2.945362 2.643697 3.917941 1.414753 12 C 5.374164 4.016648 3.982648 5.307578 2.443482 13 C 6.070890 4.929020 5.034230 6.109519 2.846004 14 C 5.724676 4.962564 5.056446 5.757282 2.444310 15 C 4.607504 4.149478 4.093631 4.510885 1.413814 16 H 4.760202 4.690674 4.643012 4.668702 2.172268 17 H 6.547356 5.915337 6.081102 6.647121 3.418519 18 H 7.078459 5.859722 6.041440 7.181615 3.931879 19 H 5.991631 4.445677 4.424605 5.938695 3.417834 20 H 3.961883 2.591189 2.017559 3.586599 2.175044 21 H 2.977626 3.758139 4.060109 3.318145 2.809388 22 H 3.011032 4.047676 3.450444 2.140761 3.353026 23 H 4.191660 4.722850 4.011855 3.345910 2.768523 11 12 13 14 15 11 C 0.000000 12 C 1.392011 0.000000 13 C 2.429469 1.395807 0.000000 14 C 2.778874 2.395073 1.394342 0.000000 15 C 2.413259 2.777993 2.428986 1.393497 0.000000 16 H 3.406439 3.860914 3.396645 2.135686 1.083353 17 H 3.866215 3.387062 2.155401 1.087474 2.140349 18 H 3.414474 2.163696 1.085875 2.162744 3.414601 19 H 2.138765 1.087452 2.156490 3.386679 3.865315 20 H 1.083612 2.133139 3.396515 3.861988 3.407564 21 H 4.118179 5.118143 5.177625 4.208395 2.897487 22 H 4.535147 5.773830 6.113650 5.300398 3.907506 23 H 4.137256 5.107858 5.107189 4.080318 2.755601 16 17 18 19 20 16 H 0.000000 17 H 2.434883 0.000000 18 H 4.290810 2.496353 0.000000 19 H 4.948306 4.295618 2.496908 0.000000 20 H 4.323500 4.949409 4.289485 2.430956 0.000000 21 H 2.399374 4.695931 6.188507 6.105425 4.595399 22 H 3.556100 5.922107 7.184631 6.669557 4.707483 23 H 2.169347 4.531576 6.114104 6.121574 4.667098 21 22 23 21 H 0.000000 22 H 1.777023 0.000000 23 H 1.777095 1.766436 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698934 1.805091 0.077161 2 7 0 -1.203477 0.478518 0.400683 3 6 0 -2.192257 -0.591895 0.484786 4 6 0 -2.560170 -1.236327 -0.859560 5 1 0 -3.301548 -2.031337 -0.714948 6 1 0 -2.987769 -0.496261 -1.545556 7 1 0 -1.679213 -1.672927 -1.340893 8 1 0 -1.833626 -1.354848 1.183706 9 1 0 -3.089910 -0.166593 0.947295 10 6 0 0.146128 0.191590 0.195212 11 6 0 0.664754 -1.115162 0.353175 12 6 0 2.022684 -1.373370 0.188710 13 6 0 2.917971 -0.356216 -0.146155 14 6 0 2.417744 0.933915 -0.317980 15 6 0 1.061188 1.209728 -0.158241 16 1 0 0.716980 2.225619 -0.310356 17 1 0 3.088234 1.746752 -0.586937 18 1 0 3.975523 -0.565753 -0.275785 19 1 0 2.380629 -2.391532 0.322036 20 1 0 0.009032 -1.939783 0.606638 21 1 0 -1.579682 2.067144 -0.986539 22 1 0 -2.762655 1.854598 0.322357 23 1 0 -1.186308 2.571176 0.671555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5068718 0.9390246 0.7384679 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1636966418 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000007 -0.000390 0.000976 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530487732 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0100 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 0.000046962 0.000020981 0.000006355 2 7 0.000124304 -0.000017299 -0.000235652 3 6 0.000100070 -0.000022597 0.000040592 4 6 0.000001117 0.000050304 0.000038738 5 1 0.000000508 0.000011308 0.000021528 6 1 0.000003234 -0.000010539 -0.000004176 7 1 0.000004314 -0.000011585 -0.000004914 8 1 0.000014683 0.000013299 -0.000004327 9 1 0.000003892 -0.000028106 0.000092618 10 6 0.000009176 0.000004927 0.000145011 11 6 -0.000037662 0.000042127 -0.000066974 12 6 -0.000048658 -0.000010159 -0.000081835 13 6 0.000080407 0.000043250 -0.000060869 14 6 0.000043343 -0.000003136 0.000073941 15 6 0.000006708 -0.000030701 0.000011588 16 1 -0.000047206 -0.000021724 0.000039099 17 1 -0.000023339 -0.000010829 -0.000012832 18 1 -0.000023809 -0.000014421 0.000024984 19 1 -0.000010819 -0.000011976 0.000033377 20 1 -0.000062646 -0.000021853 0.000050811 21 1 -0.000025560 0.000037981 -0.000049077 22 1 -0.000129576 -0.000007454 -0.000021565 23 1 -0.000029444 -0.000001797 -0.000036422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235652 RMS 0.000053596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254019 RMS 0.000054490 Search for a local minimum. Step number 20 out of a maximum of 121 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 15 16 17 18 19 20 DE= -4.80D-06 DEPred=-5.00D-06 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 1.2150D+00 1.6381D-01 Trust test= 9.59D-01 RLast= 5.46D-02 DXMaxT set to 7.22D-01 ITU= 1 1 1 0 1 -1 0 1 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00247 0.00375 0.00624 0.02073 Eigenvalues --- 0.02650 0.02781 0.02830 0.02835 0.02855 Eigenvalues --- 0.02857 0.02859 0.02869 0.02936 0.04509 Eigenvalues --- 0.05292 0.05479 0.05508 0.06745 0.07456 Eigenvalues --- 0.10037 0.13036 0.15204 0.15780 0.15952 Eigenvalues --- 0.15966 0.16000 0.16044 0.16105 0.16172 Eigenvalues --- 0.16382 0.16531 0.17605 0.21775 0.21864 Eigenvalues --- 0.22177 0.23382 0.24443 0.26972 0.28688 Eigenvalues --- 0.31028 0.33018 0.33241 0.33252 0.33430 Eigenvalues --- 0.34230 0.34560 0.34742 0.34811 0.34851 Eigenvalues --- 0.34951 0.35304 0.35428 0.36450 0.39090 Eigenvalues --- 0.47087 0.48946 0.51223 0.52822 0.56376 Eigenvalues --- 0.56899 0.57484 0.62560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 RFO step: Lambda=-2.00731462D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29182 -0.13762 -0.10388 -0.02601 -0.09157 RFO-DIIS coefs: 0.06726 Iteration 1 RMS(Cart)= 0.00199495 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74495 0.00014 0.00030 -0.00002 0.00028 2.74522 R2 2.08243 0.00004 0.00032 -0.00022 0.00010 2.08253 R3 2.06497 -0.00010 -0.00011 -0.00014 -0.00025 2.06472 R4 2.07266 0.00003 0.00001 0.00006 0.00007 2.07273 R5 2.75832 0.00019 -0.00010 0.00035 0.00026 2.75857 R6 2.63614 0.00017 0.00005 0.00032 0.00037 2.63651 R7 2.90177 0.00006 -0.00044 0.00051 0.00007 2.90184 R8 2.06940 -0.00001 -0.00001 -0.00002 -0.00004 2.06937 R9 2.07059 -0.00006 0.00011 -0.00023 -0.00012 2.07047 R10 2.07233 0.00001 0.00006 -0.00002 0.00004 2.07237 R11 2.07107 -0.00001 0.00005 -0.00002 0.00003 2.07110 R12 2.06870 -0.00000 0.00003 -0.00005 -0.00001 2.06868 R13 2.67350 -0.00000 -0.00055 0.00048 -0.00008 2.67342 R14 2.67172 0.00005 -0.00068 0.00065 -0.00003 2.67169 R15 2.63052 0.00000 -0.00048 0.00045 -0.00003 2.63049 R16 2.04773 -0.00003 0.00004 -0.00013 -0.00009 2.04764 R17 2.63769 -0.00010 -0.00061 0.00036 -0.00025 2.63745 R18 2.05499 0.00003 0.00024 -0.00008 0.00016 2.05514 R19 2.63492 -0.00011 -0.00060 0.00035 -0.00025 2.63467 R20 2.05201 0.00004 0.00021 -0.00006 0.00016 2.05216 R21 2.63333 -0.00002 -0.00042 0.00036 -0.00006 2.63326 R22 2.05503 0.00003 0.00024 -0.00009 0.00015 2.05518 R23 2.04724 -0.00004 0.00004 -0.00016 -0.00012 2.04712 A1 1.97714 0.00004 0.00014 0.00006 0.00019 1.97733 A2 1.90015 0.00010 0.00028 0.00029 0.00057 1.90072 A3 1.93667 0.00001 0.00019 -0.00009 0.00010 1.93677 A4 1.88721 -0.00007 0.00003 -0.00036 -0.00033 1.88688 A5 1.88224 -0.00005 -0.00031 -0.00004 -0.00035 1.88189 A6 1.87730 -0.00004 -0.00036 0.00015 -0.00021 1.87709 A7 2.03925 0.00025 0.00010 0.00004 0.00011 2.03936 A8 2.07720 -0.00012 -0.00104 0.00055 -0.00049 2.07671 A9 2.10950 -0.00014 -0.00004 -0.00064 -0.00070 2.10880 A10 2.00383 -0.00002 -0.00021 0.00024 0.00004 2.00387 A11 1.90271 0.00000 -0.00042 0.00007 -0.00036 1.90235 A12 1.86988 0.00005 0.00015 0.00031 0.00046 1.87033 A13 1.92286 -0.00000 0.00028 -0.00023 0.00005 1.92291 A14 1.91363 -0.00001 -0.00005 0.00009 0.00004 1.91368 A15 1.84348 -0.00002 0.00029 -0.00054 -0.00024 1.84324 A16 1.92920 0.00003 -0.00019 0.00028 0.00009 1.92929 A17 1.93701 -0.00001 -0.00006 0.00007 0.00001 1.93701 A18 1.93854 -0.00002 0.00080 -0.00067 0.00013 1.93867 A19 1.88422 -0.00000 -0.00016 0.00011 -0.00005 1.88416 A20 1.88904 -0.00001 -0.00017 0.00007 -0.00010 1.88893 A21 1.88397 0.00001 -0.00024 0.00015 -0.00009 1.88388 A22 2.12727 0.00012 0.00077 -0.00024 0.00053 2.12780 A23 2.11166 -0.00001 -0.00100 0.00075 -0.00025 2.11141 A24 2.04408 -0.00011 0.00023 -0.00051 -0.00028 2.04380 A25 2.11268 0.00003 -0.00026 0.00031 0.00005 2.11273 A26 2.10271 0.00006 0.00002 0.00032 0.00034 2.10306 A27 2.06779 -0.00009 0.00025 -0.00064 -0.00039 2.06740 A28 2.11634 0.00003 0.00009 0.00004 0.00013 2.11647 A29 2.07178 -0.00000 0.00006 -0.00000 0.00006 2.07184 A30 2.09506 -0.00003 -0.00015 -0.00004 -0.00019 2.09487 A31 2.06430 -0.00001 0.00013 -0.00021 -0.00009 2.06421 A32 2.10913 -0.00000 -0.00002 0.00003 0.00001 2.10914 A33 2.10974 0.00001 -0.00011 0.00018 0.00007 2.10981 A34 2.11560 0.00001 -0.00016 0.00014 -0.00002 2.11559 A35 2.09541 -0.00001 -0.00007 0.00000 -0.00006 2.09534 A36 2.07216 -0.00000 0.00023 -0.00014 0.00008 2.07224 A37 2.11320 0.00005 -0.00002 0.00022 0.00020 2.11340 A38 2.09990 0.00003 -0.00030 0.00042 0.00012 2.10002 A39 2.07009 -0.00008 0.00032 -0.00064 -0.00033 2.06977 D1 -1.72373 0.00001 0.00041 0.00016 0.00056 -1.72317 D2 1.06432 -0.00003 -0.00266 -0.00011 -0.00276 1.06156 D3 0.37652 0.00002 0.00073 -0.00006 0.00066 0.37719 D4 -3.11861 -0.00003 -0.00234 -0.00034 -0.00266 -3.12128 D5 2.43935 0.00004 0.00058 0.00024 0.00081 2.44016 D6 -1.05578 -0.00001 -0.00249 -0.00003 -0.00251 -1.05830 D7 1.46825 -0.00001 -0.00339 0.00024 -0.00317 1.46508 D8 -2.64833 -0.00003 -0.00350 0.00016 -0.00336 -2.65170 D9 -0.66125 -0.00003 -0.00329 -0.00027 -0.00359 -0.66484 D10 -1.31286 0.00003 -0.00011 0.00025 0.00017 -1.31269 D11 0.85374 0.00001 -0.00022 0.00018 -0.00002 0.85372 D12 2.84083 0.00001 -0.00001 -0.00026 -0.00025 2.84058 D13 -3.02211 0.00001 0.00399 0.00027 0.00424 -3.01787 D14 0.14014 0.00002 0.00419 0.00042 0.00460 0.14474 D15 -0.24868 0.00005 0.00079 0.00014 0.00095 -0.24773 D16 2.91358 0.00005 0.00099 0.00029 0.00131 2.91489 D17 3.13702 -0.00003 -0.00067 -0.00035 -0.00101 3.13601 D18 -1.05607 -0.00002 -0.00104 0.00002 -0.00102 -1.05709 D19 1.03988 -0.00002 -0.00085 -0.00018 -0.00103 1.03885 D20 0.98113 -0.00001 -0.00017 -0.00043 -0.00060 0.98053 D21 3.07122 -0.00000 -0.00054 -0.00007 -0.00061 3.07062 D22 -1.11601 -0.00001 -0.00036 -0.00027 -0.00062 -1.11663 D23 -1.04056 0.00002 -0.00066 0.00030 -0.00036 -1.04093 D24 1.04953 0.00003 -0.00103 0.00066 -0.00036 1.04916 D25 -3.13771 0.00002 -0.00084 0.00046 -0.00038 -3.13809 D26 -3.10255 0.00001 0.00041 0.00036 0.00076 -3.10179 D27 0.03845 0.00002 0.00103 0.00011 0.00113 0.03959 D28 0.01914 0.00001 0.00019 0.00022 0.00042 0.01956 D29 -3.12304 0.00002 0.00081 -0.00003 0.00079 -3.12225 D30 3.10183 -0.00001 -0.00037 -0.00030 -0.00068 3.10115 D31 -0.03939 -0.00001 -0.00035 -0.00025 -0.00060 -0.03999 D32 -0.02005 -0.00001 -0.00019 -0.00016 -0.00034 -0.02040 D33 3.12191 -0.00001 -0.00016 -0.00010 -0.00026 3.12164 D34 -0.00770 -0.00001 -0.00008 -0.00011 -0.00019 -0.00789 D35 3.13848 0.00000 0.00016 -0.00004 0.00012 3.13860 D36 3.13447 -0.00001 -0.00068 0.00013 -0.00056 3.13392 D37 -0.00254 -0.00000 -0.00045 0.00020 -0.00024 -0.00278 D38 -0.00358 -0.00000 -0.00005 -0.00007 -0.00013 -0.00370 D39 -3.13831 0.00000 -0.00037 0.00033 -0.00004 -3.13835 D40 3.13337 -0.00001 -0.00029 -0.00015 -0.00044 3.13293 D41 -0.00136 -0.00000 -0.00062 0.00026 -0.00036 -0.00171 D42 0.00266 0.00001 0.00006 0.00014 0.00020 0.00286 D43 -3.13302 0.00000 0.00003 0.00007 0.00010 -3.13292 D44 3.13739 -0.00000 0.00038 -0.00027 0.00011 3.13751 D45 0.00170 -0.00001 0.00035 -0.00034 0.00001 0.00172 D46 0.00955 0.00000 0.00006 -0.00002 0.00004 0.00959 D47 -3.13241 0.00000 0.00003 -0.00007 -0.00004 -3.13245 D48 -3.13788 0.00000 0.00009 0.00005 0.00014 -3.13773 D49 0.00335 0.00000 0.00007 -0.00000 0.00006 0.00342 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006152 0.001800 NO RMS Displacement 0.001995 0.001200 NO Predicted change in Energy=-9.577178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130401 0.067776 0.077098 2 7 0 0.406090 -0.531911 1.371214 3 6 0 1.549835 -0.006875 2.110893 4 6 0 1.259104 1.254628 2.936791 5 1 0 2.161171 1.584329 3.466144 6 1 0 0.925494 2.076727 2.293344 7 1 0 0.475893 1.067796 3.678440 8 1 0 1.950300 -0.796338 2.755516 9 1 0 2.337981 0.204968 1.379875 10 6 0 -0.612999 -1.223354 2.026876 11 6 0 -0.460426 -1.703843 3.348716 12 6 0 -1.471440 -2.432346 3.969025 13 6 0 -2.673075 -2.706398 3.314135 14 6 0 -2.841924 -2.226799 2.015947 15 6 0 -1.840654 -1.495111 1.380470 16 1 0 -2.020392 -1.135613 0.374504 17 1 0 -3.769959 -2.416533 1.481601 18 1 0 -3.458464 -3.272855 3.805660 19 1 0 -1.312551 -2.785761 4.985187 20 1 0 0.451126 -1.511335 3.902001 21 1 0 -0.666294 0.828469 0.110143 22 1 0 1.040807 0.545310 -0.292912 23 1 0 -0.163719 -0.694883 -0.654274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452710 0.000000 3 C 2.481267 1.459774 0.000000 4 C 3.295517 2.523963 1.535585 0.000000 5 H 4.231973 3.456518 2.177698 1.096650 0.000000 6 H 3.095126 2.815156 2.182771 1.095978 1.773362 7 H 3.753541 2.808421 2.182996 1.094700 1.775398 8 H 3.351514 2.090645 1.095063 2.171882 2.493398 9 H 2.566995 2.067673 1.095646 2.165583 2.507272 10 C 2.453832 1.395180 2.482887 3.236218 4.201261 11 C 3.767120 2.456581 2.907414 3.446595 4.206975 12 C 4.895263 3.726311 4.296936 4.702675 5.438973 13 C 5.102346 4.240825 5.154434 5.594118 6.465554 14 C 4.225982 3.719936 4.921851 5.457721 6.454358 15 C 2.833099 2.444524 3.774093 4.426251 5.463295 16 H 2.482440 2.691785 4.127423 4.799341 5.868714 17 H 4.832931 4.582943 5.873896 6.394253 7.424527 18 H 6.159702 5.326732 6.214653 6.596096 7.435577 19 H 5.857826 4.592861 4.917014 5.209038 5.785493 20 H 4.150462 2.714071 2.584304 3.038915 3.563336 21 H 1.102029 2.142648 3.100326 3.446550 4.452934 22 H 1.092605 2.081487 2.518392 3.313876 4.057743 23 H 1.096841 2.110413 3.325022 4.326751 5.251454 6 7 8 9 10 6 H 0.000000 7 H 1.771603 0.000000 8 H 3.085180 2.549639 0.000000 9 H 2.516551 3.081436 1.745078 0.000000 10 C 3.650822 3.026998 2.698844 3.341706 0.000000 11 C 4.162607 2.944044 2.643303 3.918033 1.414712 12 C 5.374471 4.015910 3.982139 5.307618 2.443466 13 C 6.072068 4.928819 5.033486 6.109673 2.846115 14 C 5.726319 4.962474 5.055550 5.757560 2.444408 15 C 4.609007 4.149162 4.092721 4.511237 1.413799 16 H 4.762282 4.690677 4.642276 4.669406 2.172277 17 H 6.549473 5.915565 6.080234 6.647522 3.418683 18 H 7.079846 5.859744 6.040750 7.181814 3.932073 19 H 5.991549 4.444775 4.424414 5.938781 3.417908 20 H 3.960681 2.588920 2.018209 3.587065 2.175176 21 H 2.976290 3.754279 4.060118 3.320639 2.808323 22 H 3.007866 4.045215 3.452551 2.143995 3.353306 23 H 4.190067 4.721076 4.013233 3.347537 2.769422 11 12 13 14 15 11 C 0.000000 12 C 1.391994 0.000000 13 C 2.429430 1.395676 0.000000 14 C 2.778721 2.394784 1.394209 0.000000 15 C 2.413004 2.777651 2.428827 1.393464 0.000000 16 H 3.406218 3.860498 3.396291 2.135401 1.083288 17 H 3.866141 3.386844 2.155309 1.087553 2.140435 18 H 3.414502 2.163656 1.085958 2.162736 3.414561 19 H 2.138855 1.087536 2.156325 3.386415 3.865056 20 H 1.083565 2.132842 3.396233 3.861770 3.407439 21 H 4.116229 5.115872 5.175715 4.207151 2.896874 22 H 4.535841 5.774247 6.113699 5.300096 3.907217 23 H 4.138836 5.109188 5.107967 4.080396 2.755478 16 17 18 19 20 16 H 0.000000 17 H 2.434626 0.000000 18 H 4.290534 2.496310 0.000000 19 H 4.947972 4.295381 2.496695 0.000000 20 H 4.323518 4.949270 4.289187 2.430641 0.000000 21 H 2.400227 4.695069 6.186592 6.102980 4.593636 22 H 3.555543 5.921561 7.184714 6.670282 4.709014 23 H 2.167916 4.531115 6.114923 6.123325 4.669504 21 22 23 21 H 0.000000 22 H 1.776746 0.000000 23 H 1.776940 1.766223 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698810 1.804923 0.074569 2 7 0 -1.203551 0.478999 0.401692 3 6 0 -2.192146 -0.591758 0.485938 4 6 0 -2.560418 -1.236067 -0.858407 5 1 0 -3.300809 -2.031995 -0.713626 6 1 0 -2.989397 -0.496194 -1.543778 7 1 0 -1.679444 -1.671513 -1.340736 8 1 0 -1.832689 -1.354634 1.184489 9 1 0 -3.089762 -0.167330 0.949173 10 6 0 0.146005 0.191437 0.195452 11 6 0 0.664544 -1.115524 0.351597 12 6 0 2.022489 -1.373575 0.187158 13 6 0 2.917965 -0.356239 -0.146104 14 6 0 2.417922 0.934006 -0.316519 15 6 0 1.061387 1.209714 -0.156707 16 1 0 0.717627 2.225849 -0.307742 17 1 0 3.088644 1.747131 -0.584348 18 1 0 3.975607 -0.565785 -0.275673 19 1 0 2.380395 -2.392039 0.318954 20 1 0 0.008997 -1.940769 0.603275 21 1 0 -1.578102 2.064928 -0.989524 22 1 0 -2.762769 1.855376 0.317946 23 1 0 -1.187068 2.572492 0.667880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5073893 0.9391029 0.7384417 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1700512298 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000003 0.000025 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) = -405.530488724 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0100 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 -0.000038476 -0.000013576 -0.000009678 2 7 0.000079232 0.000036744 -0.000143901 3 6 0.000030498 -0.000029086 0.000058215 4 6 0.000014419 0.000070441 0.000029689 5 1 -0.000002882 0.000005953 0.000004411 6 1 0.000008216 -0.000016715 -0.000000505 7 1 0.000002354 -0.000025174 -0.000005901 8 1 0.000000754 0.000007961 0.000003934 9 1 -0.000006311 -0.000009300 0.000010057 10 6 0.000002862 -0.000007843 0.000044613 11 6 0.000011863 0.000050628 -0.000051992 12 6 -0.000019298 -0.000033664 0.000052556 13 6 -0.000009903 -0.000034114 0.000016479 14 6 -0.000036614 0.000003399 -0.000028127 15 6 -0.000030776 -0.000023082 -0.000000924 16 1 -0.000031715 -0.000007265 -0.000002004 17 1 0.000026422 0.000007982 0.000001118 18 1 0.000014390 0.000016076 0.000000128 19 1 0.000004255 0.000009835 -0.000019249 20 1 -0.000008574 -0.000013238 0.000031025 21 1 -0.000008754 0.000007810 0.000001046 22 1 -0.000003989 -0.000001972 0.000012013 23 1 0.000002025 -0.000001800 -0.000003002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143901 RMS 0.000030432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092860 RMS 0.000022942 Search for a local minimum. Step number 21 out of a maximum of 121 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 15 16 17 18 19 20 21 DE= -9.92D-07 DEPred=-9.58D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.05D-02 DXMaxT set to 7.22D-01 ITU= 0 1 1 1 0 1 -1 0 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00090 0.00247 0.00363 0.00637 0.02020 Eigenvalues --- 0.02660 0.02794 0.02828 0.02836 0.02855 Eigenvalues --- 0.02858 0.02860 0.02868 0.02928 0.04525 Eigenvalues --- 0.05287 0.05473 0.05497 0.06761 0.07455 Eigenvalues --- 0.10028 0.13122 0.15177 0.15720 0.15957 Eigenvalues --- 0.15992 0.15999 0.16065 0.16111 0.16214 Eigenvalues --- 0.16296 0.16689 0.17611 0.21634 0.21905 Eigenvalues --- 0.22246 0.23230 0.24312 0.26953 0.28495 Eigenvalues --- 0.31145 0.33043 0.33239 0.33252 0.33522 Eigenvalues --- 0.34455 0.34567 0.34718 0.34812 0.34858 Eigenvalues --- 0.35022 0.35371 0.35699 0.36563 0.39537 Eigenvalues --- 0.46845 0.48782 0.51782 0.52579 0.56434 Eigenvalues --- 0.57045 0.57493 0.63687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 RFO step: Lambda=-3.34825779D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41469 -0.36788 -0.08040 0.03195 0.00038 RFO-DIIS coefs: 0.00126 0.00000 Iteration 1 RMS(Cart)= 0.00208936 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74522 0.00000 0.00010 -0.00013 -0.00003 2.74519 R2 2.08253 0.00001 -0.00002 0.00003 0.00001 2.08254 R3 2.06472 -0.00001 -0.00011 0.00006 -0.00006 2.06467 R4 2.07273 0.00000 0.00010 -0.00003 0.00007 2.07280 R5 2.75857 0.00009 0.00013 0.00002 0.00016 2.75873 R6 2.63651 0.00009 0.00007 0.00004 0.00011 2.63661 R7 2.90184 0.00004 0.00001 0.00010 0.00011 2.90195 R8 2.06937 -0.00000 -0.00000 -0.00002 -0.00002 2.06935 R9 2.07047 -0.00001 -0.00004 0.00002 -0.00002 2.07045 R10 2.07237 0.00000 0.00002 -0.00001 0.00000 2.07237 R11 2.07110 -0.00001 0.00002 -0.00005 -0.00003 2.07107 R12 2.06868 -0.00000 -0.00000 0.00000 -0.00000 2.06868 R13 2.67342 0.00001 -0.00001 -0.00000 -0.00001 2.67341 R14 2.67169 0.00007 -0.00000 0.00010 0.00010 2.67179 R15 2.63049 0.00004 0.00002 0.00004 0.00006 2.63055 R16 2.04764 0.00001 -0.00003 0.00005 0.00002 2.04766 R17 2.63745 -0.00000 -0.00006 0.00002 -0.00004 2.63741 R18 2.05514 -0.00002 0.00007 -0.00009 -0.00002 2.05512 R19 2.63467 0.00002 -0.00006 0.00007 0.00000 2.63468 R20 2.05216 -0.00002 0.00006 -0.00008 -0.00002 2.05214 R21 2.63326 0.00000 -0.00001 -0.00001 -0.00001 2.63325 R22 2.05518 -0.00002 0.00007 -0.00010 -0.00003 2.05515 R23 2.04712 0.00000 -0.00003 0.00006 0.00003 2.04714 A1 1.97733 0.00000 -0.00012 0.00003 -0.00009 1.97724 A2 1.90072 -0.00001 0.00027 -0.00031 -0.00004 1.90068 A3 1.93677 0.00000 0.00026 -0.00008 0.00018 1.93695 A4 1.88688 0.00000 -0.00024 0.00019 -0.00005 1.88684 A5 1.88189 0.00000 -0.00014 0.00012 -0.00002 1.88187 A6 1.87709 0.00000 -0.00004 0.00006 0.00002 1.87711 A7 2.03936 0.00009 0.00035 0.00014 0.00050 2.03986 A8 2.07671 -0.00002 -0.00008 -0.00007 -0.00015 2.07657 A9 2.10880 -0.00007 -0.00005 -0.00008 -0.00012 2.10868 A10 2.00387 0.00003 -0.00005 0.00012 0.00006 2.00393 A11 1.90235 -0.00000 -0.00014 0.00002 -0.00012 1.90223 A12 1.87033 -0.00001 0.00031 -0.00025 0.00006 1.87039 A13 1.92291 -0.00001 0.00005 -0.00007 -0.00002 1.92290 A14 1.91368 -0.00000 -0.00004 0.00007 0.00003 1.91370 A15 1.84324 0.00000 -0.00013 0.00011 -0.00003 1.84321 A16 1.92929 0.00002 0.00003 0.00007 0.00010 1.92939 A17 1.93701 -0.00001 0.00001 -0.00008 -0.00007 1.93694 A18 1.93867 -0.00004 0.00011 -0.00027 -0.00016 1.93851 A19 1.88416 0.00000 -0.00003 0.00007 0.00004 1.88420 A20 1.88893 0.00001 -0.00004 0.00007 0.00004 1.88897 A21 1.88388 0.00002 -0.00008 0.00014 0.00006 1.88394 A22 2.12780 -0.00002 0.00025 -0.00012 0.00013 2.12793 A23 2.11141 0.00006 -0.00018 0.00018 -0.00000 2.11141 A24 2.04380 -0.00004 -0.00007 -0.00006 -0.00013 2.04367 A25 2.11273 0.00002 -0.00002 0.00007 0.00005 2.11278 A26 2.10306 0.00002 0.00014 0.00010 0.00024 2.10330 A27 2.06740 -0.00005 -0.00012 -0.00017 -0.00029 2.06711 A28 2.11647 0.00000 0.00006 -0.00003 0.00003 2.11650 A29 2.07184 -0.00001 0.00002 -0.00007 -0.00005 2.07179 A30 2.09487 0.00001 -0.00008 0.00010 0.00002 2.09489 A31 2.06421 -0.00001 -0.00003 -0.00001 -0.00004 2.06417 A32 2.10914 -0.00000 0.00001 -0.00003 -0.00002 2.10912 A33 2.10981 0.00001 0.00002 0.00004 0.00007 2.10988 A34 2.11559 0.00001 -0.00001 0.00002 0.00001 2.11559 A35 2.09534 0.00001 -0.00003 0.00009 0.00007 2.09541 A36 2.07224 -0.00002 0.00003 -0.00011 -0.00007 2.07217 A37 2.11340 0.00001 0.00006 0.00001 0.00007 2.11347 A38 2.10002 0.00003 0.00002 0.00012 0.00014 2.10016 A39 2.06977 -0.00004 -0.00009 -0.00013 -0.00021 2.06956 D1 -1.72317 0.00001 -0.00308 0.00004 -0.00304 -1.72620 D2 1.06156 -0.00001 -0.00238 0.00001 -0.00238 1.05918 D3 0.37719 0.00000 -0.00327 0.00009 -0.00318 0.37400 D4 -3.12128 -0.00001 -0.00257 0.00005 -0.00252 -3.12380 D5 2.44016 0.00000 -0.00300 -0.00008 -0.00308 2.43709 D6 -1.05830 -0.00001 -0.00230 -0.00011 -0.00242 -1.06072 D7 1.46508 -0.00000 -0.00088 0.00001 -0.00087 1.46422 D8 -2.65170 -0.00000 -0.00096 0.00003 -0.00093 -2.65263 D9 -0.66484 -0.00001 -0.00102 0.00003 -0.00099 -0.66582 D10 -1.31269 0.00000 -0.00158 0.00005 -0.00153 -1.31422 D11 0.85372 0.00000 -0.00167 0.00007 -0.00160 0.85212 D12 2.84058 -0.00000 -0.00173 0.00007 -0.00166 2.83892 D13 -3.01787 0.00000 0.00216 0.00013 0.00228 -3.01559 D14 0.14474 0.00000 0.00208 0.00010 0.00218 0.14692 D15 -0.24773 0.00002 0.00297 0.00013 0.00310 -0.24463 D16 2.91489 0.00002 0.00289 0.00011 0.00300 2.91788 D17 3.13601 -0.00000 -0.00035 0.00008 -0.00026 3.13575 D18 -1.05709 0.00000 -0.00036 0.00017 -0.00019 -1.05728 D19 1.03885 -0.00000 -0.00039 0.00012 -0.00027 1.03858 D20 0.98053 -0.00001 -0.00016 0.00002 -0.00014 0.98038 D21 3.07062 0.00000 -0.00018 0.00010 -0.00007 3.07054 D22 -1.11663 -0.00000 -0.00021 0.00005 -0.00015 -1.11679 D23 -1.04093 0.00000 -0.00001 -0.00011 -0.00012 -1.04105 D24 1.04916 0.00001 -0.00002 -0.00003 -0.00005 1.04911 D25 -3.13809 0.00000 -0.00005 -0.00008 -0.00013 -3.13821 D26 -3.10179 0.00000 0.00009 0.00003 0.00011 -3.10168 D27 0.03959 0.00000 0.00042 -0.00013 0.00030 0.03988 D28 0.01956 0.00001 0.00016 0.00005 0.00021 0.01977 D29 -3.12225 0.00000 0.00049 -0.00010 0.00039 -3.12186 D30 3.10115 -0.00000 -0.00000 -0.00002 -0.00002 3.10113 D31 -0.03999 -0.00000 0.00013 -0.00004 0.00009 -0.03990 D32 -0.02040 -0.00000 -0.00008 -0.00004 -0.00012 -0.02052 D33 3.12164 -0.00000 0.00005 -0.00006 -0.00001 3.12164 D34 -0.00789 -0.00000 -0.00010 -0.00002 -0.00012 -0.00801 D35 3.13860 -0.00000 0.00009 -0.00006 0.00003 3.13863 D36 3.13392 -0.00000 -0.00043 0.00013 -0.00030 3.13362 D37 -0.00278 0.00000 -0.00024 0.00009 -0.00015 -0.00293 D38 -0.00370 -0.00000 -0.00004 -0.00003 -0.00007 -0.00378 D39 -3.13835 0.00000 -0.00003 0.00017 0.00014 -3.13821 D40 3.13293 -0.00000 -0.00023 0.00001 -0.00022 3.13271 D41 -0.00171 0.00000 -0.00022 0.00021 -0.00001 -0.00173 D42 0.00286 0.00000 0.00012 0.00004 0.00016 0.00303 D43 -3.13292 0.00000 -0.00001 0.00005 0.00003 -3.13289 D44 3.13751 -0.00000 0.00011 -0.00016 -0.00004 3.13746 D45 0.00172 -0.00000 -0.00002 -0.00016 -0.00018 0.00154 D46 0.00959 -0.00000 -0.00006 -0.00001 -0.00007 0.00952 D47 -3.13245 0.00000 -0.00019 0.00001 -0.00018 -3.13262 D48 -3.13773 0.00000 0.00007 -0.00001 0.00007 -3.13767 D49 0.00342 0.00000 -0.00006 0.00001 -0.00005 0.00337 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007308 0.001800 NO RMS Displacement 0.002090 0.001200 NO Predicted change in Energy=-1.673131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129077 0.069234 0.077510 2 7 0 0.405477 -0.531232 1.371093 3 6 0 1.550079 -0.007674 2.110656 4 6 0 1.261168 1.254162 2.936792 5 1 0 2.163657 1.582558 3.466238 6 1 0 0.928689 2.076768 2.293431 7 1 0 0.477673 1.068182 3.678352 8 1 0 1.949536 -0.797755 2.755131 9 1 0 2.338434 0.203150 1.379583 10 6 0 -0.613423 -1.223046 2.026777 11 6 0 -0.461465 -1.702098 3.349203 12 6 0 -1.472218 -2.431093 3.969431 13 6 0 -2.673083 -2.706977 3.313943 14 6 0 -2.841478 -2.228633 2.015231 15 6 0 -1.840445 -1.496590 1.379807 16 1 0 -2.019974 -1.138346 0.373341 17 1 0 -3.768892 -2.419721 1.480322 18 1 0 -3.458265 -3.273687 3.805484 19 1 0 -1.313731 -2.783288 4.986067 20 1 0 0.449257 -1.508078 3.903342 21 1 0 -0.669244 0.828200 0.111116 22 1 0 1.038590 0.549177 -0.291491 23 1 0 -0.163115 -0.693164 -0.654964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452692 0.000000 3 C 2.481702 1.459856 0.000000 4 C 3.295630 2.524134 1.535644 0.000000 5 H 4.232392 3.456723 2.177825 1.096651 0.000000 6 H 3.095138 2.815337 2.182758 1.095963 1.773377 7 H 3.753063 2.808341 2.182932 1.094698 1.775421 8 H 3.351924 2.090625 1.095053 2.171915 2.493473 9 H 2.567993 2.067780 1.095636 2.165648 2.507477 10 C 2.453760 1.395236 2.482923 3.237094 4.201861 11 C 3.767006 2.456712 2.907126 3.446306 4.206415 12 C 4.895185 3.726469 4.296776 4.703068 5.438951 13 C 5.102348 4.240999 5.154536 5.595642 6.466635 14 C 4.226010 3.720054 4.922148 5.459931 6.456158 15 C 2.833161 2.444617 3.774475 4.428412 5.465087 16 H 2.482778 2.692008 4.128191 4.802215 5.871294 17 H 4.832902 4.582977 5.874244 6.396891 7.426792 18 H 6.159703 5.326896 6.214724 6.597658 7.436680 19 H 5.857688 4.592980 4.916648 5.208708 5.784697 20 H 4.150593 2.714485 2.583940 3.037004 3.561216 21 H 1.102032 2.142574 3.101974 3.448533 4.455472 22 H 1.092575 2.081418 2.518335 3.311850 4.056375 23 H 1.096880 2.110551 3.324693 4.326820 5.251389 6 7 8 9 10 6 H 0.000000 7 H 1.771628 0.000000 8 H 3.085154 2.549596 0.000000 9 H 2.516534 3.081404 1.745046 0.000000 10 C 3.652121 3.027856 2.698171 3.341609 0.000000 11 C 4.162573 2.943598 2.642666 3.917756 1.414706 12 C 5.375327 4.016432 3.981296 5.307318 2.443525 13 C 6.074408 4.930708 5.032496 6.109493 2.846235 14 C 5.729576 4.965050 5.054570 5.757527 2.444498 15 C 4.612125 4.151509 4.091923 4.511335 1.413852 16 H 4.766373 4.693623 4.641759 4.669888 2.172420 17 H 6.553383 5.918624 6.079171 6.647483 3.418717 18 H 7.082305 5.861706 6.039685 7.181582 3.932182 19 H 5.991567 4.444442 4.423610 5.938337 3.417921 20 H 3.958887 2.586222 2.018362 3.587012 2.175323 21 H 2.979063 3.754755 4.061102 3.323526 2.807219 22 H 3.004569 4.042727 3.453397 2.145184 3.353250 23 H 4.190178 4.721289 4.012851 3.346716 2.770430 11 12 13 14 15 11 C 0.000000 12 C 1.392027 0.000000 13 C 2.429461 1.395655 0.000000 14 C 2.778701 2.394736 1.394211 0.000000 15 C 2.412951 2.777595 2.428829 1.393456 0.000000 16 H 3.406247 3.860452 3.396218 2.135275 1.083302 17 H 3.866105 3.386812 2.155337 1.087537 2.140370 18 H 3.414512 2.163614 1.085948 2.162769 3.414576 19 H 2.138844 1.087524 2.156307 3.386373 3.864988 20 H 1.083573 2.132696 3.396139 3.861749 3.407506 21 H 4.114703 5.114132 5.174065 4.205768 2.895847 22 H 4.535753 5.774220 6.113773 5.300201 3.907332 23 H 4.140086 5.110692 5.109561 4.081818 2.756669 16 17 18 19 20 16 H 0.000000 17 H 2.434346 0.000000 18 H 4.290451 2.496422 0.000000 19 H 4.947914 4.295375 2.496657 0.000000 20 H 4.323738 4.949232 4.289019 2.430346 0.000000 21 H 2.400111 4.693775 6.184858 6.101094 4.592409 22 H 3.555918 5.921618 7.184790 6.670184 4.709165 23 H 2.168761 4.532336 6.116593 6.124848 4.670893 21 22 23 21 H 0.000000 22 H 1.776695 0.000000 23 H 1.776962 1.766245 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698137 1.805463 0.072450 2 7 0 -1.203417 0.479686 0.400906 3 6 0 -2.192062 -0.590984 0.487091 4 6 0 -2.562120 -1.236248 -0.856372 5 1 0 -3.302208 -2.032197 -0.710156 6 1 0 -2.992063 -0.496819 -1.541594 7 1 0 -1.681658 -1.671835 -1.339502 8 1 0 -1.831682 -1.353380 1.185675 9 1 0 -3.089046 -0.166255 0.951250 10 6 0 0.146136 0.191593 0.195008 11 6 0 0.663999 -1.115798 0.349725 12 6 0 2.021951 -1.374307 0.185780 13 6 0 2.918132 -0.357043 -0.145710 14 6 0 2.418778 0.933627 -0.314947 15 6 0 1.062303 1.209805 -0.155504 16 1 0 0.719339 2.226382 -0.305474 17 1 0 3.089969 1.746790 -0.581418 18 1 0 3.975711 -0.567017 -0.275010 19 1 0 2.379215 -2.393131 0.316429 20 1 0 0.008107 -1.941286 0.599734 21 1 0 -1.575009 2.065229 -0.991428 22 1 0 -2.762658 1.855691 0.313267 23 1 0 -1.187984 2.573369 0.666764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5077261 0.9390365 0.7382080 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1543925250 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000030 0.000151 Ang= 0.02 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) = -405.530488905 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0100 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 -0.000013492 0.000001054 -0.000016200 2 7 0.000026398 0.000004882 -0.000021877 3 6 -0.000004903 -0.000009006 0.000013894 4 6 0.000001913 0.000026990 0.000009819 5 1 -0.000000942 0.000000414 -0.000001300 6 1 0.000003142 -0.000005986 0.000000995 7 1 0.000001204 -0.000008908 -0.000002252 8 1 -0.000005561 0.000001281 -0.000004578 9 1 -0.000004761 0.000001104 -0.000007959 10 6 0.000009303 0.000001266 0.000024190 11 6 0.000013366 0.000021800 -0.000019401 12 6 -0.000013201 -0.000019534 0.000035696 13 6 -0.000010316 -0.000024011 0.000023152 14 6 -0.000018270 0.000005325 -0.000026134 15 6 -0.000020992 -0.000007584 -0.000010706 16 1 -0.000005783 -0.000002646 -0.000000310 17 1 0.000014878 0.000004269 0.000001342 18 1 0.000007704 0.000008970 -0.000002792 19 1 0.000004736 0.000005724 -0.000012652 20 1 -0.000003328 -0.000006565 0.000004409 21 1 0.000002342 -0.000004787 0.000010081 22 1 0.000012900 0.000003447 -0.000000641 23 1 0.000003663 0.000002502 0.000003227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035696 RMS 0.000012345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031462 RMS 0.000007798 Search for a local minimum. Step number 22 out of a maximum of 121 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 15 16 17 18 19 20 21 22 DE= -1.81D-07 DEPred=-1.67D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.34D-03 DXMaxT set to 7.22D-01 ITU= 0 0 1 1 1 0 1 -1 0 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00093 0.00247 0.00347 0.00653 0.01950 Eigenvalues --- 0.02660 0.02796 0.02820 0.02837 0.02855 Eigenvalues --- 0.02858 0.02859 0.02867 0.02921 0.04529 Eigenvalues --- 0.05339 0.05486 0.05493 0.06763 0.07488 Eigenvalues --- 0.10045 0.13105 0.14835 0.15636 0.15881 Eigenvalues --- 0.15958 0.16000 0.16088 0.16127 0.16229 Eigenvalues --- 0.16324 0.16610 0.17638 0.21679 0.21922 Eigenvalues --- 0.22461 0.23063 0.24180 0.27113 0.28366 Eigenvalues --- 0.31309 0.33030 0.33238 0.33252 0.33588 Eigenvalues --- 0.34393 0.34503 0.34721 0.34814 0.34862 Eigenvalues --- 0.35065 0.35373 0.35629 0.36180 0.39935 Eigenvalues --- 0.46626 0.48719 0.51723 0.52967 0.56248 Eigenvalues --- 0.57050 0.57665 0.59423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.68169033D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.13214 -0.08154 -0.08022 0.02962 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015659 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74519 0.00000 0.00001 0.00004 0.00005 2.74524 R2 2.08254 -0.00000 0.00001 -0.00002 -0.00001 2.08253 R3 2.06467 0.00001 -0.00001 0.00004 0.00003 2.06469 R4 2.07280 -0.00000 -0.00000 -0.00001 -0.00002 2.07279 R5 2.75873 -0.00000 0.00003 -0.00001 0.00002 2.75875 R6 2.63661 0.00003 0.00004 0.00002 0.00007 2.63668 R7 2.90195 0.00001 0.00003 0.00001 0.00005 2.90200 R8 2.06935 -0.00001 -0.00001 -0.00001 -0.00002 2.06933 R9 2.07045 0.00000 -0.00001 0.00002 0.00000 2.07046 R10 2.07237 -0.00000 0.00000 -0.00001 -0.00001 2.07236 R11 2.07107 -0.00001 -0.00001 -0.00001 -0.00002 2.07105 R12 2.06868 -0.00000 -0.00000 -0.00000 -0.00000 2.06868 R13 2.67341 0.00000 0.00000 -0.00000 0.00000 2.67341 R14 2.67179 0.00003 0.00003 0.00003 0.00006 2.67185 R15 2.63055 0.00003 0.00001 0.00004 0.00005 2.63060 R16 2.04766 -0.00000 -0.00000 0.00000 -0.00000 2.04765 R17 2.63741 0.00001 -0.00001 0.00003 0.00002 2.63742 R18 2.05512 -0.00001 -0.00000 -0.00003 -0.00003 2.05509 R19 2.63468 0.00003 -0.00000 0.00006 0.00005 2.63473 R20 2.05214 -0.00001 -0.00000 -0.00002 -0.00003 2.05212 R21 2.63325 0.00000 -0.00000 0.00001 0.00001 2.63326 R22 2.05515 -0.00001 -0.00000 -0.00003 -0.00003 2.05512 R23 2.04714 0.00000 -0.00000 0.00001 0.00001 2.04715 A1 1.97724 -0.00001 0.00003 -0.00009 -0.00006 1.97718 A2 1.90068 -0.00000 0.00000 -0.00001 -0.00000 1.90067 A3 1.93695 0.00000 -0.00002 0.00001 -0.00001 1.93694 A4 1.88684 0.00001 -0.00000 0.00003 0.00003 1.88687 A5 1.88187 0.00001 -0.00001 0.00004 0.00004 1.88190 A6 1.87711 0.00000 -0.00000 0.00001 0.00001 1.87712 A7 2.03986 -0.00000 0.00000 -0.00003 -0.00003 2.03983 A8 2.07657 0.00001 -0.00004 0.00002 -0.00003 2.07654 A9 2.10868 -0.00001 -0.00009 -0.00000 -0.00010 2.10859 A10 2.00393 0.00001 0.00003 0.00002 0.00005 2.00399 A11 1.90223 -0.00001 -0.00002 -0.00002 -0.00005 1.90219 A12 1.87039 -0.00001 0.00000 -0.00007 -0.00007 1.87032 A13 1.92290 -0.00000 -0.00002 0.00003 0.00002 1.92291 A14 1.91370 -0.00000 0.00002 -0.00000 0.00001 1.91372 A15 1.84321 0.00000 -0.00002 0.00005 0.00003 1.84325 A16 1.92939 0.00000 0.00003 -0.00003 -0.00000 1.92939 A17 1.93694 -0.00000 -0.00002 0.00001 -0.00001 1.93693 A18 1.93851 -0.00001 -0.00004 -0.00004 -0.00008 1.93843 A19 1.88420 0.00000 0.00001 0.00001 0.00002 1.88422 A20 1.88897 0.00000 0.00000 0.00002 0.00003 1.88900 A21 1.88394 0.00001 0.00002 0.00003 0.00005 1.88399 A22 2.12793 -0.00001 0.00003 -0.00002 0.00000 2.12793 A23 2.11141 0.00001 0.00002 0.00002 0.00004 2.11144 A24 2.04367 -0.00001 -0.00005 0.00001 -0.00004 2.04363 A25 2.11278 0.00001 0.00003 0.00002 0.00004 2.11282 A26 2.10330 0.00000 0.00005 -0.00001 0.00004 2.10334 A27 2.06711 -0.00001 -0.00008 -0.00001 -0.00009 2.06702 A28 2.11650 -0.00000 0.00001 -0.00002 -0.00001 2.11649 A29 2.07179 -0.00001 -0.00001 -0.00003 -0.00004 2.07175 A30 2.09489 0.00001 -0.00000 0.00005 0.00005 2.09493 A31 2.06417 -0.00000 -0.00001 -0.00001 -0.00002 2.06414 A32 2.10912 0.00000 -0.00000 0.00000 0.00000 2.10912 A33 2.10988 0.00000 0.00002 0.00000 0.00002 2.10990 A34 2.11559 0.00000 0.00001 0.00001 0.00002 2.11561 A35 2.09541 0.00000 0.00001 0.00003 0.00004 2.09544 A36 2.07217 -0.00001 -0.00001 -0.00004 -0.00005 2.07212 A37 2.11347 0.00000 0.00003 -0.00001 0.00002 2.11349 A38 2.10016 0.00001 0.00004 0.00000 0.00004 2.10019 A39 2.06956 -0.00001 -0.00006 0.00001 -0.00005 2.06950 D1 -1.72620 0.00000 0.00021 0.00001 0.00022 -1.72598 D2 1.05918 -0.00000 -0.00020 -0.00005 -0.00025 1.05893 D3 0.37400 0.00000 0.00023 -0.00001 0.00022 0.37422 D4 -3.12380 -0.00000 -0.00018 -0.00007 -0.00025 -3.12405 D5 2.43709 0.00000 0.00021 0.00001 0.00023 2.43731 D6 -1.06072 -0.00000 -0.00020 -0.00005 -0.00025 -1.06096 D7 1.46422 0.00000 -0.00016 -0.00004 -0.00020 1.46402 D8 -2.65263 0.00000 -0.00018 0.00000 -0.00018 -2.65280 D9 -0.66582 0.00000 -0.00021 0.00001 -0.00020 -0.66602 D10 -1.31422 0.00000 0.00024 0.00002 0.00027 -1.31396 D11 0.85212 0.00000 0.00023 0.00006 0.00029 0.85241 D12 2.83892 -0.00000 0.00020 0.00007 0.00027 2.83919 D13 -3.01559 0.00000 0.00029 0.00006 0.00034 -3.01524 D14 0.14692 0.00000 0.00033 0.00005 0.00039 0.14731 D15 -0.24463 0.00000 -0.00012 -0.00001 -0.00013 -0.24476 D16 2.91788 0.00000 -0.00007 -0.00002 -0.00009 2.91780 D17 3.13575 0.00000 -0.00009 0.00019 0.00009 3.13584 D18 -1.05728 0.00000 -0.00008 0.00018 0.00011 -1.05717 D19 1.03858 0.00000 -0.00009 0.00020 0.00011 1.03869 D20 0.98038 0.00000 -0.00007 0.00018 0.00010 0.98049 D21 3.07054 0.00000 -0.00006 0.00018 0.00012 3.07066 D22 -1.11679 0.00000 -0.00007 0.00019 0.00012 -1.11666 D23 -1.04105 -0.00000 -0.00006 0.00010 0.00005 -1.04100 D24 1.04911 -0.00000 -0.00004 0.00010 0.00006 1.04917 D25 -3.13821 -0.00000 -0.00005 0.00012 0.00006 -3.13815 D26 -3.10168 0.00000 0.00008 -0.00002 0.00007 -3.10161 D27 0.03988 -0.00000 0.00007 -0.00006 0.00001 0.03989 D28 0.01977 0.00000 0.00004 -0.00002 0.00003 0.01980 D29 -3.12186 -0.00000 0.00003 -0.00005 -0.00003 -3.12189 D30 3.10113 -0.00000 -0.00008 0.00002 -0.00005 3.10108 D31 -0.03990 -0.00000 -0.00008 0.00002 -0.00006 -0.03996 D32 -0.02052 0.00000 -0.00004 0.00002 -0.00001 -0.02053 D33 3.12164 0.00000 -0.00003 0.00001 -0.00002 3.12162 D34 -0.00801 -0.00000 -0.00002 0.00001 -0.00001 -0.00802 D35 3.13863 -0.00000 -0.00000 -0.00002 -0.00002 3.13861 D36 3.13362 0.00000 -0.00000 0.00004 0.00004 3.13366 D37 -0.00293 0.00000 0.00001 0.00002 0.00003 -0.00290 D38 -0.00378 -0.00000 -0.00001 -0.00000 -0.00002 -0.00379 D39 -3.13821 0.00000 0.00003 0.00004 0.00006 -3.13815 D40 3.13271 0.00000 -0.00003 0.00002 -0.00001 3.13270 D41 -0.00173 0.00000 0.00001 0.00006 0.00007 -0.00166 D42 0.00303 0.00000 0.00002 0.00001 0.00003 0.00306 D43 -3.13289 0.00000 0.00002 -0.00001 0.00001 -3.13289 D44 3.13746 -0.00000 -0.00002 -0.00003 -0.00005 3.13741 D45 0.00154 -0.00000 -0.00002 -0.00005 -0.00007 0.00147 D46 0.00952 -0.00000 0.00001 -0.00002 -0.00001 0.00951 D47 -3.13262 -0.00000 0.00001 -0.00001 -0.00001 -3.13263 D48 -3.13767 0.00000 0.00001 -0.00000 0.00001 -3.13766 D49 0.00337 0.00000 0.00001 0.00001 0.00002 0.00339 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.262181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4527 -DE/DX = 0.0 ! ! R2 R(1,21) 1.102 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4599 -DE/DX = 0.0 ! ! R6 R(2,10) 1.3952 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5356 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0951 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0956 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,6) 1.096 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0947 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4147 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4139 -DE/DX = 0.0 ! ! R15 R(11,12) 1.392 -DE/DX = 0.0 ! ! R16 R(11,20) 1.0836 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3957 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0875 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3942 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0859 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3935 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0875 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,21) 113.2876 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.9007 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.9788 -DE/DX = 0.0 ! ! A4 A(21,1,22) 108.1077 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.8231 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.5503 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8754 -DE/DX = 0.0 ! ! A8 A(1,2,10) 118.9784 -DE/DX = 0.0 ! ! A9 A(3,2,10) 120.8186 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.8169 -DE/DX = 0.0 ! ! A11 A(2,3,8) 108.99 -DE/DX = 0.0 ! ! A12 A(2,3,9) 107.1656 -DE/DX = 0.0 ! ! A13 A(4,3,8) 110.1738 -DE/DX = 0.0 ! ! A14 A(4,3,9) 109.6472 -DE/DX = 0.0 ! ! A15 A(8,3,9) 105.6083 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.5459 -DE/DX = 0.0 ! ! A17 A(3,4,6) 110.9785 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.0684 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9569 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.23 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9418 -DE/DX = 0.0 ! ! A22 A(2,10,11) 121.9213 -DE/DX = 0.0 ! ! A23 A(2,10,15) 120.9747 -DE/DX = 0.0 ! ! A24 A(11,10,15) 117.0938 -DE/DX = 0.0 ! ! A25 A(10,11,12) 121.0534 -DE/DX = 0.0 ! ! A26 A(10,11,20) 120.5099 -DE/DX = 0.0 ! ! A27 A(12,11,20) 118.4367 -DE/DX = 0.0 ! ! A28 A(11,12,13) 121.2665 -DE/DX = 0.0 ! ! A29 A(11,12,19) 118.7048 -DE/DX = 0.0 ! ! A30 A(13,12,19) 120.0281 -DE/DX = 0.0 ! ! A31 A(12,13,14) 118.268 -DE/DX = 0.0 ! ! A32 A(12,13,18) 120.8435 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.8872 -DE/DX = 0.0 ! ! A34 A(13,14,15) 121.2146 -DE/DX = 0.0 ! ! A35 A(13,14,17) 120.0581 -DE/DX = 0.0 ! ! A36 A(15,14,17) 118.7265 -DE/DX = 0.0 ! ! A37 A(10,15,14) 121.093 -DE/DX = 0.0 ! ! A38 A(10,15,16) 120.3301 -DE/DX = 0.0 ! ! A39 A(14,15,16) 118.5769 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -98.9041 -DE/DX = 0.0 ! ! D2 D(21,1,2,10) 60.6866 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 21.4288 -DE/DX = 0.0 ! ! D4 D(22,1,2,10) -178.9805 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 139.6348 -DE/DX = 0.0 ! ! D6 D(23,1,2,10) -60.7745 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 83.8934 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -151.9844 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -38.1489 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) -75.2994 -DE/DX = 0.0 ! ! D11 D(10,2,3,8) 48.8228 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 162.6583 -DE/DX = 0.0 ! ! D13 D(1,2,10,11) -172.7805 -DE/DX = 0.0 ! ! D14 D(1,2,10,15) 8.4181 -DE/DX = 0.0 ! ! D15 D(3,2,10,11) -14.0161 -DE/DX = 0.0 ! ! D16 D(3,2,10,15) 167.1825 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.6651 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -60.5775 -DE/DX = 0.0 ! ! D19 D(2,3,4,7) 59.5063 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) 56.1718 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) 175.9291 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -63.9871 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -59.6475 -DE/DX = 0.0 ! ! D24 D(9,3,4,6) 60.1098 -DE/DX = 0.0 ! ! D25 D(9,3,4,7) -179.8064 -DE/DX = 0.0 ! ! D26 D(2,10,11,12) -177.7129 -DE/DX = 0.0 ! ! D27 D(2,10,11,20) 2.2851 -DE/DX = 0.0 ! ! D28 D(15,10,11,12) 1.1328 -DE/DX = 0.0 ! ! D29 D(15,10,11,20) -178.8693 -DE/DX = 0.0 ! ! D30 D(2,10,15,14) 177.6818 -DE/DX = 0.0 ! ! D31 D(2,10,15,16) -2.2861 -DE/DX = 0.0 ! ! D32 D(11,10,15,14) -1.1755 -DE/DX = 0.0 ! ! D33 D(11,10,15,16) 178.8566 -DE/DX = 0.0 ! ! D34 D(10,11,12,13) -0.4589 -DE/DX = 0.0 ! ! D35 D(10,11,12,19) 179.83 -DE/DX = 0.0 ! ! D36 D(20,11,12,13) 179.5431 -DE/DX = 0.0 ! ! D37 D(20,11,12,19) -0.168 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -0.2163 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) -179.8063 -DE/DX = 0.0 ! ! D40 D(19,12,13,14) 179.491 -DE/DX = 0.0 ! ! D41 D(19,12,13,18) -0.099 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 0.1736 -DE/DX = 0.0 ! ! D43 D(12,13,14,17) -179.5015 -DE/DX = 0.0 ! ! D44 D(18,13,14,15) 179.7634 -DE/DX = 0.0 ! ! D45 D(18,13,14,17) 0.0883 -DE/DX = 0.0 ! ! D46 D(13,14,15,10) 0.5455 -DE/DX = 0.0 ! ! D47 D(13,14,15,16) -179.4861 -DE/DX = 0.0 ! ! D48 D(17,14,15,10) -179.7752 -DE/DX = 0.0 ! ! D49 D(17,14,15,16) 0.1932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129077 0.069234 0.077510 2 7 0 0.405477 -0.531232 1.371093 3 6 0 1.550079 -0.007674 2.110656 4 6 0 1.261168 1.254162 2.936792 5 1 0 2.163657 1.582558 3.466238 6 1 0 0.928689 2.076768 2.293431 7 1 0 0.477673 1.068182 3.678352 8 1 0 1.949536 -0.797755 2.755131 9 1 0 2.338434 0.203150 1.379583 10 6 0 -0.613423 -1.223046 2.026777 11 6 0 -0.461465 -1.702098 3.349203 12 6 0 -1.472218 -2.431093 3.969431 13 6 0 -2.673083 -2.706977 3.313943 14 6 0 -2.841478 -2.228633 2.015231 15 6 0 -1.840445 -1.496590 1.379807 16 1 0 -2.019974 -1.138346 0.373341 17 1 0 -3.768892 -2.419721 1.480322 18 1 0 -3.458265 -3.273687 3.805484 19 1 0 -1.313731 -2.783288 4.986067 20 1 0 0.449257 -1.508078 3.903342 21 1 0 -0.669244 0.828200 0.111116 22 1 0 1.038590 0.549177 -0.291491 23 1 0 -0.163115 -0.693164 -0.654964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452692 0.000000 3 C 2.481702 1.459856 0.000000 4 C 3.295630 2.524134 1.535644 0.000000 5 H 4.232392 3.456723 2.177825 1.096651 0.000000 6 H 3.095138 2.815337 2.182758 1.095963 1.773377 7 H 3.753063 2.808341 2.182932 1.094698 1.775421 8 H 3.351924 2.090625 1.095053 2.171915 2.493473 9 H 2.567993 2.067780 1.095636 2.165648 2.507477 10 C 2.453760 1.395236 2.482923 3.237094 4.201861 11 C 3.767006 2.456712 2.907126 3.446306 4.206415 12 C 4.895185 3.726469 4.296776 4.703068 5.438951 13 C 5.102348 4.240999 5.154536 5.595642 6.466635 14 C 4.226010 3.720054 4.922148 5.459931 6.456158 15 C 2.833161 2.444617 3.774475 4.428412 5.465087 16 H 2.482778 2.692008 4.128191 4.802215 5.871294 17 H 4.832902 4.582977 5.874244 6.396891 7.426792 18 H 6.159703 5.326896 6.214724 6.597658 7.436680 19 H 5.857688 4.592980 4.916648 5.208708 5.784697 20 H 4.150593 2.714485 2.583940 3.037004 3.561216 21 H 1.102032 2.142574 3.101974 3.448533 4.455472 22 H 1.092575 2.081418 2.518335 3.311850 4.056375 23 H 1.096880 2.110551 3.324693 4.326820 5.251389 6 7 8 9 10 6 H 0.000000 7 H 1.771628 0.000000 8 H 3.085154 2.549596 0.000000 9 H 2.516534 3.081404 1.745046 0.000000 10 C 3.652121 3.027856 2.698171 3.341609 0.000000 11 C 4.162573 2.943598 2.642666 3.917756 1.414706 12 C 5.375327 4.016432 3.981296 5.307318 2.443525 13 C 6.074408 4.930708 5.032496 6.109493 2.846235 14 C 5.729576 4.965050 5.054570 5.757527 2.444498 15 C 4.612125 4.151509 4.091923 4.511335 1.413852 16 H 4.766373 4.693623 4.641759 4.669888 2.172420 17 H 6.553383 5.918624 6.079171 6.647483 3.418717 18 H 7.082305 5.861706 6.039685 7.181582 3.932182 19 H 5.991567 4.444442 4.423610 5.938337 3.417921 20 H 3.958887 2.586222 2.018362 3.587012 2.175323 21 H 2.979063 3.754755 4.061102 3.323526 2.807219 22 H 3.004569 4.042727 3.453397 2.145184 3.353250 23 H 4.190178 4.721289 4.012851 3.346716 2.770430 11 12 13 14 15 11 C 0.000000 12 C 1.392027 0.000000 13 C 2.429461 1.395655 0.000000 14 C 2.778701 2.394736 1.394211 0.000000 15 C 2.412951 2.777595 2.428829 1.393456 0.000000 16 H 3.406247 3.860452 3.396218 2.135275 1.083302 17 H 3.866105 3.386812 2.155337 1.087537 2.140370 18 H 3.414512 2.163614 1.085948 2.162769 3.414576 19 H 2.138844 1.087524 2.156307 3.386373 3.864988 20 H 1.083573 2.132696 3.396139 3.861749 3.407506 21 H 4.114703 5.114132 5.174065 4.205768 2.895847 22 H 4.535753 5.774220 6.113773 5.300201 3.907332 23 H 4.140086 5.110692 5.109561 4.081818 2.756669 16 17 18 19 20 16 H 0.000000 17 H 2.434346 0.000000 18 H 4.290451 2.496422 0.000000 19 H 4.947914 4.295375 2.496657 0.000000 20 H 4.323738 4.949232 4.289019 2.430346 0.000000 21 H 2.400111 4.693775 6.184858 6.101094 4.592409 22 H 3.555918 5.921618 7.184790 6.670184 4.709165 23 H 2.168761 4.532336 6.116593 6.124848 4.670893 21 22 23 21 H 0.000000 22 H 1.776695 0.000000 23 H 1.776962 1.766245 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698137 1.805463 0.072450 2 7 0 -1.203417 0.479686 0.400906 3 6 0 -2.192062 -0.590984 0.487091 4 6 0 -2.562120 -1.236248 -0.856372 5 1 0 -3.302208 -2.032197 -0.710156 6 1 0 -2.992063 -0.496819 -1.541594 7 1 0 -1.681658 -1.671835 -1.339502 8 1 0 -1.831682 -1.353380 1.185675 9 1 0 -3.089046 -0.166255 0.951250 10 6 0 0.146136 0.191593 0.195008 11 6 0 0.663999 -1.115798 0.349725 12 6 0 2.021951 -1.374307 0.185780 13 6 0 2.918132 -0.357043 -0.145710 14 6 0 2.418778 0.933627 -0.314947 15 6 0 1.062303 1.209805 -0.155504 16 1 0 0.719339 2.226382 -0.305474 17 1 0 3.089969 1.746790 -0.581418 18 1 0 3.975711 -0.567017 -0.275010 19 1 0 2.379215 -2.393131 0.316429 20 1 0 0.008107 -1.941286 0.599734 21 1 0 -1.575009 2.065229 -0.991428 22 1 0 -2.762658 1.855691 0.313267 23 1 0 -1.187984 2.573369 0.666764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5077261 0.9390365 0.7382080 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34454 -10.21899 -10.21870 -10.21311 -10.17769 Alpha occ. eigenvalues -- -10.17689 -10.17662 -10.17222 -10.17122 -10.16680 Alpha occ. eigenvalues -- -0.93924 -0.82970 -0.76001 -0.73568 -0.72481 Alpha occ. eigenvalues -- -0.67610 -0.62810 -0.58834 -0.56197 -0.52126 Alpha occ. eigenvalues -- -0.47623 -0.46851 -0.44894 -0.44612 -0.42067 Alpha occ. eigenvalues -- -0.41276 -0.40497 -0.39588 -0.38342 -0.37150 Alpha occ. eigenvalues -- -0.35575 -0.34732 -0.34354 -0.32336 -0.27568 Alpha occ. eigenvalues -- -0.23602 -0.18261 Alpha virt. eigenvalues -- 0.01296 0.02765 0.08235 0.10754 0.11962 Alpha virt. eigenvalues -- 0.12515 0.14290 0.15540 0.16121 0.16668 Alpha virt. eigenvalues -- 0.17106 0.18043 0.18536 0.18962 0.19247 Alpha virt. eigenvalues -- 0.20916 0.23422 0.24861 0.25939 0.28680 Alpha virt. eigenvalues -- 0.31910 0.33862 0.35842 0.37797 0.47200 Alpha virt. eigenvalues -- 0.49165 0.51094 0.52473 0.53592 0.54461 Alpha virt. eigenvalues -- 0.56419 0.57481 0.59127 0.59632 0.60310 Alpha virt. eigenvalues -- 0.60987 0.62107 0.62506 0.63327 0.63523 Alpha virt. eigenvalues -- 0.64755 0.67262 0.69615 0.71445 0.75162 Alpha virt. eigenvalues -- 0.77524 0.77550 0.81824 0.84010 0.84968 Alpha virt. eigenvalues -- 0.85502 0.85704 0.86251 0.88498 0.89103 Alpha virt. eigenvalues -- 0.90515 0.92136 0.93517 0.94603 0.96426 Alpha virt. eigenvalues -- 0.96849 0.97929 0.98690 1.00491 1.04346 Alpha virt. eigenvalues -- 1.05450 1.08545 1.10757 1.13196 1.19224 Alpha virt. eigenvalues -- 1.20374 1.22549 1.26584 1.31199 1.35420 Alpha virt. eigenvalues -- 1.36914 1.43993 1.45216 1.46370 1.50258 Alpha virt. eigenvalues -- 1.50553 1.53029 1.53985 1.59107 1.60617 Alpha virt. eigenvalues -- 1.71956 1.78549 1.81198 1.84164 1.86079 Alpha virt. eigenvalues -- 1.88526 1.88742 1.93626 1.95215 1.96704 Alpha virt. eigenvalues -- 1.98722 2.00357 2.02546 2.05352 2.07827 Alpha virt. eigenvalues -- 2.13821 2.15538 2.15761 2.16448 2.18793 Alpha virt. eigenvalues -- 2.21275 2.24240 2.28047 2.30208 2.30884 Alpha virt. eigenvalues -- 2.32808 2.33727 2.35782 2.42196 2.51337 Alpha virt. eigenvalues -- 2.54725 2.58363 2.60512 2.61406 2.65051 Alpha virt. eigenvalues -- 2.67696 2.70474 2.75537 2.77763 2.81449 Alpha virt. eigenvalues -- 2.90807 2.93740 3.19368 3.42635 4.05283 Alpha virt. eigenvalues -- 4.10269 4.13203 4.16707 4.21864 4.33193 Alpha virt. eigenvalues -- 4.34866 4.40163 4.47835 4.72786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973335 0.322225 -0.058814 -0.000119 -0.000137 0.003198 2 N 0.322225 6.925333 0.339183 -0.065699 0.004597 -0.003046 3 C -0.058814 0.339183 4.877004 0.359291 -0.024215 -0.031803 4 C -0.000119 -0.065699 0.359291 5.149356 0.355585 0.376812 5 H -0.000137 0.004597 -0.024215 0.355585 0.579624 -0.029293 6 H 0.003198 -0.003046 -0.031803 0.376812 -0.029293 0.565538 7 H -0.000374 -0.005030 -0.032847 0.379617 -0.028694 -0.029956 8 H 0.005702 -0.036958 0.375116 -0.055323 0.000208 0.004842 9 H -0.008400 -0.039432 0.378225 -0.050565 -0.000223 -0.004623 10 C -0.041103 0.311583 -0.037437 -0.002607 0.000031 -0.000232 11 C 0.006079 -0.072009 -0.007034 -0.001567 -0.000153 0.000063 12 C -0.000083 0.004830 0.000274 -0.000038 0.000000 0.000005 13 C 0.000004 0.000392 -0.000005 -0.000001 0.000000 -0.000000 14 C 0.000020 0.005075 -0.000095 0.000004 -0.000000 -0.000000 15 C -0.012293 -0.071094 0.005777 -0.000009 0.000000 -0.000017 16 H 0.008583 -0.012874 -0.000024 -0.000006 0.000000 -0.000005 17 H -0.000003 -0.000106 0.000002 -0.000000 0.000000 0.000000 18 H -0.000000 0.000005 -0.000000 0.000000 -0.000000 -0.000000 19 H 0.000002 -0.000110 0.000002 -0.000002 -0.000000 0.000000 20 H -0.000092 -0.010831 0.004637 -0.000816 0.000076 -0.000039 21 H 0.363739 -0.047738 0.002017 0.002122 -0.000079 -0.000163 22 H 0.374307 -0.034854 -0.004460 -0.001074 -0.000014 0.000451 23 H 0.375710 -0.042121 0.003057 -0.000301 0.000007 -0.000014 7 8 9 10 11 12 1 C -0.000374 0.005702 -0.008400 -0.041103 0.006079 -0.000083 2 N -0.005030 -0.036958 -0.039432 0.311583 -0.072009 0.004830 3 C -0.032847 0.375116 0.378225 -0.037437 -0.007034 0.000274 4 C 0.379617 -0.055323 -0.050565 -0.002607 -0.001567 -0.000038 5 H -0.028694 0.000208 -0.000223 0.000031 -0.000153 0.000000 6 H -0.029956 0.004842 -0.004623 -0.000232 0.000063 0.000005 7 H 0.544397 -0.005456 0.004769 0.004536 0.003798 -0.000112 8 H -0.005456 0.591115 -0.030754 -0.010678 0.005861 0.000415 9 H 0.004769 -0.030754 0.597028 0.004546 0.000184 -0.000011 10 C 0.004536 -0.010678 0.004546 4.503373 0.516337 -0.008606 11 C 0.003798 0.005861 0.000184 0.516337 5.028864 0.540266 12 C -0.000112 0.000415 -0.000011 -0.008606 0.540266 4.845054 13 C 0.000000 -0.000012 0.000000 -0.035538 -0.041243 0.549842 14 C -0.000019 0.000005 0.000002 -0.007662 -0.043327 -0.024176 15 C -0.000025 -0.000321 -0.000166 0.520913 -0.062984 -0.043633 16 H 0.000002 -0.000006 -0.000003 -0.041974 0.005769 0.000398 17 H -0.000000 0.000000 -0.000000 0.003722 0.000861 0.004911 18 H -0.000000 -0.000000 -0.000000 0.000727 0.004873 -0.043850 19 H -0.000004 0.000003 -0.000000 0.003655 -0.040861 0.354961 20 H 0.001208 0.002066 -0.000006 -0.042848 0.348280 -0.042593 21 H 0.000185 -0.000386 -0.000591 -0.002909 0.000041 -0.000008 22 H 0.000030 0.000368 0.007065 0.003385 -0.000148 0.000003 23 H -0.000010 -0.000031 0.000684 -0.005054 -0.000116 -0.000001 13 14 15 16 17 18 1 C 0.000004 0.000020 -0.012293 0.008583 -0.000003 -0.000000 2 N 0.000392 0.005075 -0.071094 -0.012874 -0.000106 0.000005 3 C -0.000005 -0.000095 0.005777 -0.000024 0.000002 -0.000000 4 C -0.000001 0.000004 -0.000009 -0.000006 -0.000000 0.000000 5 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 6 H -0.000000 -0.000000 -0.000017 -0.000005 0.000000 -0.000000 7 H 0.000000 -0.000019 -0.000025 0.000002 -0.000000 -0.000000 8 H -0.000012 0.000005 -0.000321 -0.000006 0.000000 -0.000000 9 H 0.000000 0.000002 -0.000166 -0.000003 -0.000000 -0.000000 10 C -0.035538 -0.007662 0.520913 -0.041974 0.003722 0.000727 11 C -0.041243 -0.043327 -0.062984 0.005769 0.000861 0.004873 12 C 0.549842 -0.024176 -0.043633 0.000398 0.004911 -0.043850 13 C 4.871191 0.552808 -0.040742 0.004936 -0.043664 0.358494 14 C 0.552808 4.843859 0.536270 -0.043979 0.355304 -0.043706 15 C -0.040742 0.536270 5.036155 0.350288 -0.041052 0.004822 16 H 0.004936 -0.043979 0.350288 0.615207 -0.006629 -0.000184 17 H -0.043664 0.355304 -0.041052 -0.006629 0.611644 -0.005612 18 H 0.358494 -0.043706 0.004822 -0.000184 -0.005612 0.613173 19 H -0.043471 0.004873 0.000896 0.000016 -0.000214 -0.005577 20 H 0.004918 0.000409 0.005786 -0.000176 0.000016 -0.000185 21 H -0.000010 -0.000027 0.004986 0.000828 -0.000001 0.000000 22 H 0.000000 -0.000006 0.000525 0.000044 -0.000000 -0.000000 23 H -0.000011 0.000267 0.003890 0.000002 -0.000002 0.000000 19 20 21 22 23 1 C 0.000002 -0.000092 0.363739 0.374307 0.375710 2 N -0.000110 -0.010831 -0.047738 -0.034854 -0.042121 3 C 0.000002 0.004637 0.002017 -0.004460 0.003057 4 C -0.000002 -0.000816 0.002122 -0.001074 -0.000301 5 H -0.000000 0.000076 -0.000079 -0.000014 0.000007 6 H 0.000000 -0.000039 -0.000163 0.000451 -0.000014 7 H -0.000004 0.001208 0.000185 0.000030 -0.000010 8 H 0.000003 0.002066 -0.000386 0.000368 -0.000031 9 H -0.000000 -0.000006 -0.000591 0.007065 0.000684 10 C 0.003655 -0.042848 -0.002909 0.003385 -0.005054 11 C -0.040861 0.348280 0.000041 -0.000148 -0.000116 12 C 0.354961 -0.042593 -0.000008 0.000003 -0.000001 13 C -0.043471 0.004918 -0.000010 0.000000 -0.000011 14 C 0.004873 0.000409 -0.000027 -0.000006 0.000267 15 C 0.000896 0.005786 0.004986 0.000525 0.003890 16 H 0.000016 -0.000176 0.000828 0.000044 0.000002 17 H -0.000214 0.000016 -0.000001 -0.000000 -0.000002 18 H -0.005577 -0.000185 0.000000 -0.000000 0.000000 19 H 0.611594 -0.006679 0.000000 -0.000000 0.000000 20 H -0.006679 0.617152 0.000002 -0.000006 0.000001 21 H 0.000000 0.000002 0.616112 -0.034239 -0.052790 22 H -0.000000 -0.000006 -0.034239 0.561427 -0.025136 23 H 0.000000 0.000001 -0.052790 -0.025136 0.579998 Mulliken charges: 1 1 C -0.311485 2 N -0.471318 3 C -0.147852 4 C -0.444660 5 H 0.142680 6 H 0.148282 7 H 0.163983 8 H 0.154223 9 H 0.142270 10 C 0.363841 11 C -0.191833 12 C -0.137846 13 C -0.137890 14 C -0.135899 15 C -0.197971 16 H 0.119787 17 H 0.120824 18 H 0.117021 19 H 0.120916 20 H 0.119720 21 H 0.148907 22 H 0.152333 23 H 0.161969 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.151724 2 N -0.471318 3 C 0.148640 4 C 0.010285 10 C 0.363841 11 C -0.072113 12 C -0.016931 13 C -0.020870 14 C -0.015075 15 C -0.078184 Electronic spatial extent (au): = 1633.2462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8375 Y= 0.2553 Z= -0.1147 Tot= 1.8587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2537 YY= -56.3248 ZZ= -64.5328 XY= -0.6000 XZ= -1.1726 YZ= -1.4771 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7834 YY= 2.7123 ZZ= -5.4957 XY= -0.6000 XZ= -1.1726 YZ= -1.4771 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0747 YYY= 2.8635 ZZZ= -0.0192 XYY= -1.0834 XXY= 1.3655 XXZ= -0.9647 XZZ= -6.8472 YZZ= 0.5697 YYZ= 1.5136 XYZ= -1.0143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1429.8898 YYYY= -558.1222 ZZZZ= -157.6974 XXXY= -8.2041 XXXZ= -21.5066 YYYX= -5.6939 YYYZ= -5.0776 ZZZX= 0.1591 ZZZY= -0.5547 XXYY= -328.0775 XXZZ= -290.0140 YYZZ= -125.3496 XXYZ= -6.2087 YYXZ= -3.7195 ZZXY= 0.1560 N-N= 5.151543925250D+02 E-N=-1.969020496184D+03 KE= 4.015076004567D+02 B after Tr= -0.171546 0.280908 0.053330 Rot= 0.999844 -0.014473 -0.010063 -0.000817 Ang= -2.02 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 H,3,B8,4,A7,5,D6,0 C,2,B9,1,A8,3,D7,0 C,10,B10,2,A9,1,D8,0 C,11,B11,10,A10,2,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,10,B14,11,A13,12,D12,0 H,15,B15,10,A14,11,D13,0 H,14,B16,15,A15,10,D14,0 H,13,B17,12,A16,11,D15,0 H,12,B18,13,A17,14,D16,0 H,11,B19,12,A18,13,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.4526922 B2=1.45985624 B3=1.53564425 B4=1.09665126 B5=1.09596271 B6=1.09469838 B7=1.09505297 B8=1.09563576 B9=1.39523605 B10=1.41470568 B11=1.39202658 B12=1.39565486 B13=1.39421084 B14=1.41385241 B15=1.08330207 B16=1.08753739 B17=1.08594759 B18=1.08752425 B19=1.08357292 B20=1.10203201 B21=1.09257549 B22=1.09687959 A1=116.87537203 A2=114.81685222 A3=110.54591036 A4=110.97851066 A5=111.06837302 A6=110.17380866 A7=109.6471969 A8=118.97844828 A9=121.92126799 A10=121.05339767 A11=121.26648255 A12=118.26799022 A13=117.09381643 A14=120.3300934 A15=118.72650828 A16=120.84352033 A17=120.02811549 A18=118.43666103 A19=113.28762176 A20=108.90071349 A21=110.97878941 D1=83.89338585 D2=179.66514778 D3=-60.57754486 D4=59.50625637 D5=56.17181027 D6=-59.64754943 D7=159.59070031 D8=-172.78045456 D9=-177.71290405 D10=-0.45887496 D11=-0.21634274 D12=1.13275707 D13=178.85660594 D14=-179.77519621 D15=-179.80633979 D16=179.49098371 D17=179.54312622 D18=-98.90414644 D19=21.42879734 D20=139.63475871 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H13N1\BESSELMAN\30-Sep-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H13N (R)-ethylmet hylphenylamine\\0,1\C,0.1290769038,0.0692343949,0.0775096601\N,0.40547 67864,-0.5312318125,1.3710930827\C,1.5500793748,-0.0076742395,2.110655 5313\C,1.2611676522,1.2541624865,2.9367919307\H,2.1636571391,1.5825577 638,3.4662381095\H,0.9286891645,2.076767855,2.2934314397\H,0.477672648 ,1.0681815666,3.6783519158\H,1.9495358695,-0.7977548354,2.7551306345\H ,2.3384343749,0.2031499976,1.379582853\C,-0.6134225523,-1.2230459409,2 .0267766884\C,-0.4614654517,-1.7020982429,3.3492025268\C,-1.4722183547 ,-2.4310932193,3.9694306185\C,-2.6730834326,-2.7069774851,3.3139434628 \C,-2.8414783826,-2.2286330484,2.0152311726\C,-1.8404446031,-1.4965897 028,1.3798073323\H,-2.0199739631,-1.1383456754,0.3733413343\H,-3.76889 1558,-2.4197210665,1.4803220729\H,-3.4582649432,-3.273687354,3.8054839 797\H,-1.3137308333,-2.7832880953,4.9860669653\H,0.4492574358,-1.50807 8455,3.9033418784\H,-0.6692444954,0.8281995497,0.1111159071\H,1.038590 4378,0.5491772852,-0.291490558\H,-0.1631146597,-0.6931640178,-0.654963 9402\\Version=ES64L-G16RevC.01\State=1-A\HF=-405.5304889\RMSD=2.886e-0 9\RMSF=1.234e-05\Dipole=0.4736911,0.4903212,-0.2645042\Quadrupole=0.93 92698,-2.4611108,1.521841,2.2134281,0.7806222,-2.1331569\PG=C01 [X(C9H 13N1)]\\@ The archive entry for this job was punched. TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 1 hours 11 minutes 0.2 seconds. Elapsed time: 0 days 1 hours 11 minutes 1.9 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 08:17:17 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.chk" --------------------------------- C9H13N (R)-ethylmethylphenylamine --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1290769038,0.0692343949,0.0775096601 N,0,0.4054767864,-0.5312318125,1.3710930827 C,0,1.5500793748,-0.0076742395,2.1106555313 C,0,1.2611676522,1.2541624865,2.9367919307 H,0,2.1636571391,1.5825577638,3.4662381095 H,0,0.9286891645,2.076767855,2.2934314397 H,0,0.477672648,1.0681815666,3.6783519158 H,0,1.9495358695,-0.7977548354,2.7551306345 H,0,2.3384343749,0.2031499976,1.379582853 C,0,-0.6134225523,-1.2230459409,2.0267766884 C,0,-0.4614654517,-1.7020982429,3.3492025268 C,0,-1.4722183547,-2.4310932193,3.9694306185 C,0,-2.6730834326,-2.7069774851,3.3139434628 C,0,-2.8414783826,-2.2286330484,2.0152311726 C,0,-1.8404446031,-1.4965897028,1.3798073323 H,0,-2.0199739631,-1.1383456754,0.3733413343 H,0,-3.768891558,-2.4197210665,1.4803220729 H,0,-3.4582649432,-3.273687354,3.8054839797 H,0,-1.3137308333,-2.7832880953,4.9860669653 H,0,0.4492574358,-1.508078455,3.9033418784 H,0,-0.6692444954,0.8281995497,0.1111159071 H,0,1.0385904378,0.5491772852,-0.291490558 H,0,-0.1631146597,-0.6931640178,-0.6549639402 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4527 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.102 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0969 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4599 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.3952 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5356 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0951 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0967 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.096 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0947 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4147 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4139 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.392 calculate D2E/DX2 analytically ! ! R16 R(11,20) 1.0836 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3957 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3942 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.0859 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3935 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0875 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 113.2876 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 108.9007 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.9788 calculate D2E/DX2 analytically ! ! A4 A(21,1,22) 108.1077 calculate D2E/DX2 analytically ! ! A5 A(21,1,23) 107.8231 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.5503 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.8754 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 118.9784 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 120.8186 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.8169 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 108.99 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 107.1656 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 110.1738 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 109.6472 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 105.6083 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.5459 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 110.9785 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.0684 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.9569 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 108.23 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 107.9418 calculate D2E/DX2 analytically ! ! A22 A(2,10,11) 121.9213 calculate D2E/DX2 analytically ! ! A23 A(2,10,15) 120.9747 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.0938 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 121.0534 calculate D2E/DX2 analytically ! ! A26 A(10,11,20) 120.5099 calculate D2E/DX2 analytically ! ! A27 A(12,11,20) 118.4367 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 121.2665 calculate D2E/DX2 analytically ! ! A29 A(11,12,19) 118.7048 calculate D2E/DX2 analytically ! ! A30 A(13,12,19) 120.0281 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 118.268 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 120.8435 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 120.8872 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 121.2146 calculate D2E/DX2 analytically ! ! A35 A(13,14,17) 120.0581 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 118.7265 calculate D2E/DX2 analytically ! ! A37 A(10,15,14) 121.093 calculate D2E/DX2 analytically ! ! A38 A(10,15,16) 120.3301 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 118.5769 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) -98.9041 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,10) 60.6866 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 21.4288 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,10) -178.9805 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 139.6348 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,10) -60.7745 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 83.8934 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -151.9844 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -38.1489 calculate D2E/DX2 analytically ! ! D10 D(10,2,3,4) -75.2994 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,8) 48.8228 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,9) 162.6583 calculate D2E/DX2 analytically ! ! D13 D(1,2,10,11) -172.7805 calculate D2E/DX2 analytically ! ! D14 D(1,2,10,15) 8.4181 calculate D2E/DX2 analytically ! ! D15 D(3,2,10,11) -14.0161 calculate D2E/DX2 analytically ! ! D16 D(3,2,10,15) 167.1825 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 179.6651 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,6) -60.5775 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,7) 59.5063 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) 56.1718 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,6) 175.9291 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,7) -63.9871 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -59.6475 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,6) 60.1098 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,7) -179.8064 calculate D2E/DX2 analytically ! ! D26 D(2,10,11,12) -177.7129 calculate D2E/DX2 analytically ! ! D27 D(2,10,11,20) 2.2851 calculate D2E/DX2 analytically ! ! D28 D(15,10,11,12) 1.1328 calculate D2E/DX2 analytically ! ! D29 D(15,10,11,20) -178.8693 calculate D2E/DX2 analytically ! ! D30 D(2,10,15,14) 177.6818 calculate D2E/DX2 analytically ! ! D31 D(2,10,15,16) -2.2861 calculate D2E/DX2 analytically ! ! D32 D(11,10,15,14) -1.1755 calculate D2E/DX2 analytically ! ! D33 D(11,10,15,16) 178.8566 calculate D2E/DX2 analytically ! ! D34 D(10,11,12,13) -0.4589 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,19) 179.83 calculate D2E/DX2 analytically ! ! D36 D(20,11,12,13) 179.5431 calculate D2E/DX2 analytically ! ! D37 D(20,11,12,19) -0.168 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,14) -0.2163 calculate D2E/DX2 analytically ! ! D39 D(11,12,13,18) -179.8063 calculate D2E/DX2 analytically ! ! D40 D(19,12,13,14) 179.491 calculate D2E/DX2 analytically ! ! D41 D(19,12,13,18) -0.099 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 0.1736 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,17) -179.5015 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,15) 179.7634 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,17) 0.0883 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,10) 0.5455 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,16) -179.4861 calculate D2E/DX2 analytically ! ! D48 D(17,14,15,10) -179.7752 calculate D2E/DX2 analytically ! ! D49 D(17,14,15,16) 0.1932 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 0.129077 0.069234 0.077510 2 7 0 0.405477 -0.531232 1.371093 3 6 0 1.550079 -0.007674 2.110656 4 6 0 1.261168 1.254162 2.936792 5 1 0 2.163657 1.582558 3.466238 6 1 0 0.928689 2.076768 2.293431 7 1 0 0.477673 1.068182 3.678352 8 1 0 1.949536 -0.797755 2.755131 9 1 0 2.338434 0.203150 1.379583 10 6 0 -0.613423 -1.223046 2.026777 11 6 0 -0.461465 -1.702098 3.349203 12 6 0 -1.472218 -2.431093 3.969431 13 6 0 -2.673083 -2.706977 3.313943 14 6 0 -2.841478 -2.228633 2.015231 15 6 0 -1.840445 -1.496590 1.379807 16 1 0 -2.019974 -1.138346 0.373341 17 1 0 -3.768892 -2.419721 1.480322 18 1 0 -3.458265 -3.273687 3.805484 19 1 0 -1.313731 -2.783288 4.986067 20 1 0 0.449257 -1.508078 3.903342 21 1 0 -0.669244 0.828200 0.111116 22 1 0 1.038590 0.549177 -0.291491 23 1 0 -0.163115 -0.693164 -0.654964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452692 0.000000 3 C 2.481702 1.459856 0.000000 4 C 3.295630 2.524134 1.535644 0.000000 5 H 4.232392 3.456723 2.177825 1.096651 0.000000 6 H 3.095138 2.815337 2.182758 1.095963 1.773377 7 H 3.753063 2.808341 2.182932 1.094698 1.775421 8 H 3.351924 2.090625 1.095053 2.171915 2.493473 9 H 2.567993 2.067780 1.095636 2.165648 2.507477 10 C 2.453760 1.395236 2.482923 3.237094 4.201861 11 C 3.767006 2.456712 2.907126 3.446306 4.206415 12 C 4.895185 3.726469 4.296776 4.703068 5.438951 13 C 5.102348 4.240999 5.154536 5.595642 6.466635 14 C 4.226010 3.720054 4.922148 5.459931 6.456158 15 C 2.833161 2.444617 3.774475 4.428412 5.465087 16 H 2.482778 2.692008 4.128191 4.802215 5.871294 17 H 4.832902 4.582977 5.874244 6.396891 7.426792 18 H 6.159703 5.326896 6.214724 6.597658 7.436680 19 H 5.857688 4.592980 4.916648 5.208708 5.784697 20 H 4.150593 2.714485 2.583940 3.037004 3.561216 21 H 1.102032 2.142574 3.101974 3.448533 4.455472 22 H 1.092575 2.081418 2.518335 3.311850 4.056375 23 H 1.096880 2.110551 3.324693 4.326820 5.251389 6 7 8 9 10 6 H 0.000000 7 H 1.771628 0.000000 8 H 3.085154 2.549596 0.000000 9 H 2.516534 3.081404 1.745046 0.000000 10 C 3.652121 3.027856 2.698171 3.341609 0.000000 11 C 4.162573 2.943598 2.642666 3.917756 1.414706 12 C 5.375327 4.016432 3.981296 5.307318 2.443525 13 C 6.074408 4.930708 5.032496 6.109493 2.846235 14 C 5.729576 4.965050 5.054570 5.757527 2.444498 15 C 4.612125 4.151509 4.091923 4.511335 1.413852 16 H 4.766373 4.693623 4.641759 4.669888 2.172420 17 H 6.553383 5.918624 6.079171 6.647483 3.418717 18 H 7.082305 5.861706 6.039685 7.181582 3.932182 19 H 5.991567 4.444442 4.423610 5.938337 3.417921 20 H 3.958887 2.586222 2.018362 3.587012 2.175323 21 H 2.979063 3.754755 4.061102 3.323526 2.807219 22 H 3.004569 4.042727 3.453397 2.145184 3.353250 23 H 4.190178 4.721289 4.012851 3.346716 2.770430 11 12 13 14 15 11 C 0.000000 12 C 1.392027 0.000000 13 C 2.429461 1.395655 0.000000 14 C 2.778701 2.394736 1.394211 0.000000 15 C 2.412951 2.777595 2.428829 1.393456 0.000000 16 H 3.406247 3.860452 3.396218 2.135275 1.083302 17 H 3.866105 3.386812 2.155337 1.087537 2.140370 18 H 3.414512 2.163614 1.085948 2.162769 3.414576 19 H 2.138844 1.087524 2.156307 3.386373 3.864988 20 H 1.083573 2.132696 3.396139 3.861749 3.407506 21 H 4.114703 5.114132 5.174065 4.205768 2.895847 22 H 4.535753 5.774220 6.113773 5.300201 3.907332 23 H 4.140086 5.110692 5.109561 4.081818 2.756669 16 17 18 19 20 16 H 0.000000 17 H 2.434346 0.000000 18 H 4.290451 2.496422 0.000000 19 H 4.947914 4.295375 2.496657 0.000000 20 H 4.323738 4.949232 4.289019 2.430346 0.000000 21 H 2.400111 4.693775 6.184858 6.101094 4.592409 22 H 3.555918 5.921618 7.184790 6.670184 4.709165 23 H 2.168761 4.532336 6.116593 6.124848 4.670893 21 22 23 21 H 0.000000 22 H 1.776695 0.000000 23 H 1.776962 1.766245 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698137 1.805463 0.072450 2 7 0 -1.203417 0.479686 0.400906 3 6 0 -2.192062 -0.590984 0.487091 4 6 0 -2.562120 -1.236248 -0.856372 5 1 0 -3.302208 -2.032197 -0.710156 6 1 0 -2.992063 -0.496819 -1.541594 7 1 0 -1.681658 -1.671835 -1.339502 8 1 0 -1.831682 -1.353380 1.185675 9 1 0 -3.089046 -0.166255 0.951250 10 6 0 0.146136 0.191593 0.195008 11 6 0 0.663999 -1.115798 0.349725 12 6 0 2.021951 -1.374307 0.185780 13 6 0 2.918132 -0.357043 -0.145710 14 6 0 2.418778 0.933627 -0.314947 15 6 0 1.062303 1.209805 -0.155504 16 1 0 0.719339 2.226382 -0.305474 17 1 0 3.089969 1.746790 -0.581418 18 1 0 3.975711 -0.567017 -0.275010 19 1 0 2.379215 -2.393131 0.316429 20 1 0 0.008107 -1.941286 0.599734 21 1 0 -1.575009 2.065229 -0.991428 22 1 0 -2.762658 1.855691 0.313267 23 1 0 -1.187984 2.573369 0.666764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5077261 0.9390365 0.7382080 Standard basis: 6-31G(d) (6D, 7F) There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1543925250 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Initial guess from the checkpoint file: "/scratch/webmo-13362/417777/Gau-29300.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) = -405.530488905 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 176 NBasis= 176 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 176 NOA= 37 NOB= 37 NVA= 139 NVB= 139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.14D-15 1.39D-09 XBig12= 1.53D+02 8.79D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.14D-15 1.39D-09 XBig12= 2.52D+01 1.01D+00. 69 vectors produced by pass 2 Test12= 7.14D-15 1.39D-09 XBig12= 2.08D-01 6.09D-02. 69 vectors produced by pass 3 Test12= 7.14D-15 1.39D-09 XBig12= 4.26D-04 2.59D-03. 69 vectors produced by pass 4 Test12= 7.14D-15 1.39D-09 XBig12= 3.36D-07 5.85D-05. 36 vectors produced by pass 5 Test12= 7.14D-15 1.39D-09 XBig12= 2.07D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 7.14D-15 1.39D-09 XBig12= 1.41D-13 4.11D-08. 1 vectors produced by pass 7 Test12= 7.14D-15 1.39D-09 XBig12= 1.02D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 385 with 72 vectors. Isotropic polarizability for W= 0.000000 99.64 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34454 -10.21899 -10.21870 -10.21311 -10.17769 Alpha occ. eigenvalues -- -10.17689 -10.17662 -10.17222 -10.17122 -10.16680 Alpha occ. eigenvalues -- -0.93924 -0.82970 -0.76001 -0.73568 -0.72481 Alpha occ. eigenvalues -- -0.67610 -0.62810 -0.58834 -0.56197 -0.52126 Alpha occ. eigenvalues -- -0.47623 -0.46851 -0.44894 -0.44612 -0.42067 Alpha occ. eigenvalues -- -0.41276 -0.40497 -0.39588 -0.38342 -0.37150 Alpha occ. eigenvalues -- -0.35575 -0.34732 -0.34354 -0.32336 -0.27568 Alpha occ. eigenvalues -- -0.23602 -0.18261 Alpha virt. eigenvalues -- 0.01296 0.02765 0.08235 0.10754 0.11962 Alpha virt. eigenvalues -- 0.12515 0.14290 0.15540 0.16121 0.16668 Alpha virt. eigenvalues -- 0.17106 0.18043 0.18536 0.18962 0.19247 Alpha virt. eigenvalues -- 0.20916 0.23422 0.24861 0.25939 0.28680 Alpha virt. eigenvalues -- 0.31910 0.33862 0.35842 0.37797 0.47200 Alpha virt. eigenvalues -- 0.49165 0.51094 0.52473 0.53592 0.54461 Alpha virt. eigenvalues -- 0.56419 0.57481 0.59127 0.59632 0.60310 Alpha virt. eigenvalues -- 0.60987 0.62107 0.62506 0.63327 0.63523 Alpha virt. eigenvalues -- 0.64755 0.67262 0.69615 0.71445 0.75162 Alpha virt. eigenvalues -- 0.77524 0.77550 0.81824 0.84010 0.84968 Alpha virt. eigenvalues -- 0.85502 0.85704 0.86251 0.88498 0.89103 Alpha virt. eigenvalues -- 0.90515 0.92136 0.93517 0.94603 0.96426 Alpha virt. eigenvalues -- 0.96849 0.97929 0.98690 1.00491 1.04346 Alpha virt. eigenvalues -- 1.05450 1.08545 1.10757 1.13196 1.19224 Alpha virt. eigenvalues -- 1.20374 1.22549 1.26584 1.31199 1.35420 Alpha virt. eigenvalues -- 1.36914 1.43993 1.45216 1.46370 1.50258 Alpha virt. eigenvalues -- 1.50553 1.53029 1.53985 1.59107 1.60617 Alpha virt. eigenvalues -- 1.71956 1.78549 1.81198 1.84164 1.86079 Alpha virt. eigenvalues -- 1.88526 1.88742 1.93626 1.95215 1.96704 Alpha virt. eigenvalues -- 1.98722 2.00357 2.02546 2.05352 2.07827 Alpha virt. eigenvalues -- 2.13821 2.15538 2.15761 2.16448 2.18793 Alpha virt. eigenvalues -- 2.21275 2.24240 2.28047 2.30208 2.30884 Alpha virt. eigenvalues -- 2.32808 2.33727 2.35782 2.42196 2.51337 Alpha virt. eigenvalues -- 2.54725 2.58363 2.60512 2.61406 2.65051 Alpha virt. eigenvalues -- 2.67696 2.70474 2.75537 2.77763 2.81449 Alpha virt. eigenvalues -- 2.90807 2.93740 3.19368 3.42635 4.05283 Alpha virt. eigenvalues -- 4.10269 4.13203 4.16707 4.21864 4.33193 Alpha virt. eigenvalues -- 4.34866 4.40163 4.47835 4.72786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973335 0.322225 -0.058814 -0.000119 -0.000137 0.003198 2 N 0.322225 6.925333 0.339183 -0.065699 0.004597 -0.003046 3 C -0.058814 0.339183 4.877004 0.359291 -0.024215 -0.031803 4 C -0.000119 -0.065699 0.359291 5.149356 0.355585 0.376812 5 H -0.000137 0.004597 -0.024215 0.355585 0.579624 -0.029293 6 H 0.003198 -0.003046 -0.031803 0.376812 -0.029293 0.565538 7 H -0.000374 -0.005030 -0.032847 0.379617 -0.028694 -0.029956 8 H 0.005702 -0.036958 0.375116 -0.055323 0.000208 0.004842 9 H -0.008400 -0.039432 0.378225 -0.050565 -0.000223 -0.004623 10 C -0.041103 0.311583 -0.037437 -0.002607 0.000031 -0.000232 11 C 0.006079 -0.072009 -0.007034 -0.001567 -0.000153 0.000063 12 C -0.000083 0.004830 0.000274 -0.000038 0.000000 0.000005 13 C 0.000004 0.000392 -0.000005 -0.000001 0.000000 -0.000000 14 C 0.000020 0.005075 -0.000095 0.000004 -0.000000 -0.000000 15 C -0.012293 -0.071094 0.005777 -0.000009 0.000000 -0.000017 16 H 0.008583 -0.012874 -0.000024 -0.000006 0.000000 -0.000005 17 H -0.000003 -0.000106 0.000002 -0.000000 0.000000 0.000000 18 H -0.000000 0.000005 -0.000000 0.000000 -0.000000 -0.000000 19 H 0.000002 -0.000110 0.000002 -0.000002 -0.000000 0.000000 20 H -0.000092 -0.010831 0.004637 -0.000816 0.000076 -0.000039 21 H 0.363739 -0.047738 0.002017 0.002122 -0.000079 -0.000163 22 H 0.374307 -0.034854 -0.004460 -0.001074 -0.000014 0.000451 23 H 0.375710 -0.042121 0.003057 -0.000301 0.000007 -0.000014 7 8 9 10 11 12 1 C -0.000374 0.005702 -0.008400 -0.041103 0.006079 -0.000083 2 N -0.005030 -0.036958 -0.039432 0.311583 -0.072009 0.004830 3 C -0.032847 0.375116 0.378225 -0.037437 -0.007034 0.000274 4 C 0.379617 -0.055323 -0.050565 -0.002607 -0.001567 -0.000038 5 H -0.028694 0.000208 -0.000223 0.000031 -0.000153 0.000000 6 H -0.029956 0.004842 -0.004623 -0.000232 0.000063 0.000005 7 H 0.544397 -0.005456 0.004769 0.004536 0.003798 -0.000112 8 H -0.005456 0.591114 -0.030754 -0.010678 0.005861 0.000415 9 H 0.004769 -0.030754 0.597028 0.004546 0.000184 -0.000011 10 C 0.004536 -0.010678 0.004546 4.503373 0.516337 -0.008606 11 C 0.003798 0.005861 0.000184 0.516337 5.028864 0.540266 12 C -0.000112 0.000415 -0.000011 -0.008606 0.540266 4.845053 13 C 0.000000 -0.000012 0.000000 -0.035538 -0.041243 0.549842 14 C -0.000019 0.000005 0.000002 -0.007662 -0.043327 -0.024176 15 C -0.000025 -0.000321 -0.000166 0.520913 -0.062984 -0.043633 16 H 0.000002 -0.000006 -0.000003 -0.041974 0.005769 0.000398 17 H -0.000000 0.000000 -0.000000 0.003722 0.000861 0.004911 18 H -0.000000 -0.000000 -0.000000 0.000727 0.004873 -0.043850 19 H -0.000004 0.000003 -0.000000 0.003655 -0.040861 0.354961 20 H 0.001208 0.002066 -0.000006 -0.042848 0.348280 -0.042593 21 H 0.000185 -0.000386 -0.000591 -0.002909 0.000041 -0.000008 22 H 0.000030 0.000368 0.007065 0.003385 -0.000148 0.000003 23 H -0.000010 -0.000031 0.000684 -0.005054 -0.000116 -0.000001 13 14 15 16 17 18 1 C 0.000004 0.000020 -0.012293 0.008583 -0.000003 -0.000000 2 N 0.000392 0.005075 -0.071094 -0.012874 -0.000106 0.000005 3 C -0.000005 -0.000095 0.005777 -0.000024 0.000002 -0.000000 4 C -0.000001 0.000004 -0.000009 -0.000006 -0.000000 0.000000 5 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 6 H -0.000000 -0.000000 -0.000017 -0.000005 0.000000 -0.000000 7 H 0.000000 -0.000019 -0.000025 0.000002 -0.000000 -0.000000 8 H -0.000012 0.000005 -0.000321 -0.000006 0.000000 -0.000000 9 H 0.000000 0.000002 -0.000166 -0.000003 -0.000000 -0.000000 10 C -0.035538 -0.007662 0.520913 -0.041974 0.003722 0.000727 11 C -0.041243 -0.043327 -0.062984 0.005769 0.000861 0.004873 12 C 0.549842 -0.024176 -0.043633 0.000398 0.004911 -0.043850 13 C 4.871191 0.552808 -0.040742 0.004936 -0.043664 0.358494 14 C 0.552808 4.843859 0.536270 -0.043979 0.355304 -0.043706 15 C -0.040742 0.536270 5.036156 0.350288 -0.041052 0.004822 16 H 0.004936 -0.043979 0.350288 0.615207 -0.006629 -0.000184 17 H -0.043664 0.355304 -0.041052 -0.006629 0.611644 -0.005612 18 H 0.358494 -0.043706 0.004822 -0.000184 -0.005612 0.613173 19 H -0.043471 0.004873 0.000896 0.000016 -0.000214 -0.005577 20 H 0.004918 0.000409 0.005786 -0.000176 0.000016 -0.000185 21 H -0.000010 -0.000027 0.004986 0.000828 -0.000001 0.000000 22 H 0.000000 -0.000006 0.000525 0.000044 -0.000000 -0.000000 23 H -0.000011 0.000267 0.003890 0.000002 -0.000002 0.000000 19 20 21 22 23 1 C 0.000002 -0.000092 0.363739 0.374307 0.375710 2 N -0.000110 -0.010831 -0.047738 -0.034854 -0.042121 3 C 0.000002 0.004637 0.002017 -0.004460 0.003057 4 C -0.000002 -0.000816 0.002122 -0.001074 -0.000301 5 H -0.000000 0.000076 -0.000079 -0.000014 0.000007 6 H 0.000000 -0.000039 -0.000163 0.000451 -0.000014 7 H -0.000004 0.001208 0.000185 0.000030 -0.000010 8 H 0.000003 0.002066 -0.000386 0.000368 -0.000031 9 H -0.000000 -0.000006 -0.000591 0.007065 0.000684 10 C 0.003655 -0.042848 -0.002909 0.003385 -0.005054 11 C -0.040861 0.348280 0.000041 -0.000148 -0.000116 12 C 0.354961 -0.042593 -0.000008 0.000003 -0.000001 13 C -0.043471 0.004918 -0.000010 0.000000 -0.000011 14 C 0.004873 0.000409 -0.000027 -0.000006 0.000267 15 C 0.000896 0.005786 0.004986 0.000525 0.003890 16 H 0.000016 -0.000176 0.000828 0.000044 0.000002 17 H -0.000214 0.000016 -0.000001 -0.000000 -0.000002 18 H -0.005577 -0.000185 0.000000 -0.000000 0.000000 19 H 0.611594 -0.006679 0.000000 -0.000000 0.000000 20 H -0.006679 0.617152 0.000002 -0.000006 0.000001 21 H 0.000000 0.000002 0.616112 -0.034239 -0.052790 22 H -0.000000 -0.000006 -0.034239 0.561427 -0.025136 23 H 0.000000 0.000001 -0.052790 -0.025136 0.579998 Mulliken charges: 1 1 C -0.311485 2 N -0.471318 3 C -0.147852 4 C -0.444660 5 H 0.142680 6 H 0.148282 7 H 0.163983 8 H 0.154223 9 H 0.142270 10 C 0.363841 11 C -0.191833 12 C -0.137845 13 C -0.137890 14 C -0.135899 15 C -0.197971 16 H 0.119788 17 H 0.120824 18 H 0.117021 19 H 0.120915 20 H 0.119720 21 H 0.148907 22 H 0.152333 23 H 0.161969 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.151724 2 N -0.471318 3 C 0.148640 4 C 0.010285 10 C 0.363841 11 C -0.072113 12 C -0.016930 13 C -0.020870 14 C -0.015076 15 C -0.078184 APT charges: 1 1 C 0.377533 2 N -0.870000 3 C 0.449273 4 C 0.005375 5 H -0.035987 6 H -0.020143 7 H 0.001705 8 H -0.038837 9 H -0.055226 10 C 0.569665 11 C -0.196947 12 C 0.125106 13 C -0.189397 14 C 0.120043 15 C -0.204309 16 H 0.027261 17 H 0.003818 18 H 0.010548 19 H 0.004645 20 H 0.023687 21 H -0.069451 22 H -0.009676 23 H -0.028685 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.269720 2 N -0.870000 3 C 0.355210 4 C -0.049050 10 C 0.569665 11 C -0.173260 12 C 0.129751 13 C -0.178849 14 C 0.123861 15 C -0.177049 Electronic spatial extent (au): = 1633.2462 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8375 Y= 0.2553 Z= -0.1147 Tot= 1.8587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2537 YY= -56.3248 ZZ= -64.5328 XY= -0.6000 XZ= -1.1726 YZ= -1.4771 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7834 YY= 2.7123 ZZ= -5.4957 XY= -0.6000 XZ= -1.1726 YZ= -1.4771 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0747 YYY= 2.8635 ZZZ= -0.0192 XYY= -1.0834 XXY= 1.3655 XXZ= -0.9647 XZZ= -6.8472 YZZ= 0.5697 YYZ= 1.5136 XYZ= -1.0143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1429.8899 YYYY= -558.1222 ZZZZ= -157.6974 XXXY= -8.2041 XXXZ= -21.5066 YYYX= -5.6939 YYYZ= -5.0776 ZZZX= 0.1591 ZZZY= -0.5547 XXYY= -328.0775 XXZZ= -290.0140 YYZZ= -125.3496 XXYZ= -6.2087 YYXZ= -3.7195 ZZXY= 0.1560 N-N= 5.151543925250D+02 E-N=-1.969020495707D+03 KE= 4.015076002498D+02 Exact polarizability: 138.016 -3.716 105.087 -6.805 -7.380 55.811 Approx polarizability: 200.291 -7.820 167.969 -16.169 -15.779 82.937 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 --- -7.3881 -4.5846 -0.0006 -0.0005 0.0007 4.0951 Low frequencies --- 42.2248 91.8658 109.3995 Diagonal vibrational polarizability: 16.6266271 4.9574751 14.3782899 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 -- 42.1955 91.8644 109.3982 Red. masses -- 3.1681 2.7673 2.9273 Frc consts -- 0.0033 0.0138 0.0206 IR Inten -- 0.6308 0.0912 3.5897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.13 -0.00 0.08 0.01 0.04 0.10 0.24 2 7 -0.01 -0.00 0.12 -0.02 0.07 0.02 -0.01 -0.01 -0.16 3 6 -0.01 -0.02 -0.07 -0.01 0.05 -0.00 -0.02 0.02 -0.05 4 6 0.14 0.08 -0.16 0.25 -0.17 0.03 -0.04 -0.13 0.02 5 1 0.13 0.07 -0.31 0.27 -0.18 0.03 -0.04 -0.11 0.13 6 1 0.23 0.14 -0.16 0.34 -0.30 -0.15 -0.04 -0.20 -0.05 7 1 0.20 0.12 -0.09 0.35 -0.20 0.24 -0.05 -0.19 0.06 8 1 -0.09 -0.08 -0.09 -0.10 0.16 0.18 -0.03 0.07 0.02 9 1 -0.07 -0.06 -0.14 -0.10 0.09 -0.23 -0.01 0.07 -0.09 10 6 -0.01 -0.00 0.06 -0.03 0.05 0.03 -0.01 -0.00 -0.12 11 6 0.01 0.02 0.17 -0.08 0.02 -0.03 -0.01 0.00 -0.05 12 6 0.00 0.01 0.11 -0.10 -0.03 -0.09 0.01 0.02 0.07 13 6 -0.03 -0.02 -0.06 -0.06 -0.06 -0.07 0.02 0.01 0.11 14 6 -0.05 -0.04 -0.17 -0.01 -0.02 0.02 0.01 -0.00 -0.01 15 6 -0.05 -0.04 -0.11 0.01 0.03 0.07 -0.00 -0.01 -0.13 16 1 -0.07 -0.06 -0.22 0.05 0.06 0.14 -0.01 -0.03 -0.22 17 1 -0.08 -0.07 -0.31 0.02 -0.04 0.05 0.02 -0.01 -0.01 18 1 -0.04 -0.02 -0.10 -0.08 -0.10 -0.12 0.04 0.03 0.22 19 1 0.02 0.03 0.21 -0.14 -0.06 -0.15 0.01 0.03 0.15 20 1 0.04 0.04 0.32 -0.11 0.04 -0.04 -0.02 0.01 -0.07 21 1 -0.17 -0.05 0.10 0.06 0.09 0.02 -0.08 0.37 0.29 22 1 0.03 0.05 0.30 -0.01 0.08 -0.04 0.08 0.12 0.39 23 1 0.12 -0.01 0.02 -0.03 0.07 0.05 0.18 -0.09 0.37 4 5 6 A A A Frequencies -- 186.8842 222.4395 246.9115 Red. masses -- 1.6056 1.0693 2.0678 Frc consts -- 0.0330 0.0312 0.0743 IR Inten -- 0.7894 0.0444 0.0727 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.02 -0.02 0.02 0.01 0.05 -0.01 -0.00 2 7 -0.01 -0.03 -0.07 -0.00 0.01 -0.02 0.01 -0.00 0.09 3 6 -0.04 0.00 -0.04 0.03 -0.01 0.00 -0.00 0.01 0.07 4 6 -0.06 -0.03 -0.02 0.02 0.01 -0.00 0.09 0.07 0.03 5 1 -0.12 0.03 0.01 0.43 -0.37 0.05 0.05 0.09 -0.10 6 1 0.01 -0.04 -0.06 -0.49 -0.10 0.20 0.20 0.13 0.02 7 1 -0.09 -0.13 0.02 0.12 0.49 -0.26 0.13 0.08 0.09 8 1 -0.06 0.01 -0.02 0.10 -0.01 -0.03 -0.02 0.00 0.07 9 1 -0.03 0.04 -0.05 0.03 -0.07 0.06 -0.02 0.01 0.05 10 6 0.01 -0.01 0.05 -0.00 0.02 -0.00 -0.03 -0.05 -0.06 11 6 0.03 0.00 0.11 -0.02 0.01 0.01 -0.03 -0.06 -0.12 12 6 0.03 0.01 0.02 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 13 6 -0.01 0.01 -0.10 -0.01 -0.02 0.00 -0.01 0.04 0.11 14 6 -0.02 0.01 -0.04 0.00 -0.02 -0.01 -0.05 0.01 -0.02 15 6 -0.01 0.01 0.07 0.01 0.00 -0.00 -0.07 -0.04 -0.12 16 1 -0.02 0.01 0.13 0.02 0.01 0.00 -0.10 -0.06 -0.13 17 1 -0.04 0.02 -0.07 0.01 -0.03 -0.02 -0.06 0.03 -0.01 18 1 -0.02 0.01 -0.20 -0.01 -0.04 -0.00 0.02 0.09 0.25 19 1 0.05 0.02 0.03 -0.03 -0.01 0.03 0.03 0.01 0.02 20 1 0.05 0.01 0.17 -0.02 0.02 0.01 -0.02 -0.08 -0.16 21 1 0.53 0.25 0.13 0.09 0.08 0.04 0.50 0.07 0.07 22 1 -0.04 -0.08 -0.46 -0.04 -0.04 -0.10 -0.06 -0.10 -0.48 23 1 -0.22 -0.07 0.40 -0.10 0.00 0.10 -0.26 -0.01 0.27 7 8 9 A A A Frequencies -- 290.1533 392.7017 412.1903 Red. masses -- 2.1304 3.5140 3.0246 Frc consts -- 0.1057 0.3193 0.3028 IR Inten -- 0.9041 8.8732 0.3291 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.03 -0.04 0.06 -0.02 0.02 0.21 -0.00 -0.03 2 7 -0.01 -0.02 0.04 0.01 0.02 0.28 0.06 -0.03 -0.04 3 6 -0.12 0.07 -0.02 -0.04 -0.04 -0.11 0.19 -0.12 -0.00 4 6 -0.02 -0.03 -0.00 -0.14 -0.16 -0.08 0.01 -0.02 -0.01 5 1 0.20 -0.22 0.05 -0.10 -0.14 0.21 -0.11 0.10 0.02 6 1 -0.24 -0.17 -0.01 -0.29 -0.30 -0.14 0.05 0.09 0.09 7 1 0.08 0.18 -0.02 -0.23 -0.25 -0.16 -0.11 -0.12 -0.13 8 1 -0.24 0.09 0.07 -0.16 -0.09 -0.11 0.38 -0.14 -0.13 9 1 -0.13 0.18 -0.15 -0.07 -0.04 -0.17 0.22 -0.27 0.19 10 6 -0.02 -0.09 0.03 0.03 0.11 0.06 0.01 0.03 0.01 11 6 0.03 -0.08 0.01 -0.02 0.10 -0.08 -0.10 0.01 0.00 12 6 0.06 0.02 -0.04 -0.04 0.02 -0.02 -0.13 0.01 0.05 13 6 0.00 0.08 -0.01 0.04 -0.02 0.08 -0.16 0.02 0.02 14 6 -0.06 0.05 0.02 0.07 -0.02 -0.06 -0.09 0.04 -0.02 15 6 -0.07 -0.05 0.02 0.07 0.06 -0.06 -0.06 0.08 0.03 16 1 -0.11 -0.08 -0.00 0.13 0.08 -0.12 -0.07 0.07 0.01 17 1 -0.12 0.10 0.04 0.11 -0.07 -0.14 -0.05 -0.01 -0.06 18 1 0.01 0.13 -0.02 0.04 -0.06 0.16 -0.17 0.00 -0.00 19 1 0.13 0.04 -0.08 -0.11 -0.01 -0.04 -0.11 0.01 0.05 20 1 0.07 -0.11 0.01 -0.08 0.12 -0.14 -0.14 0.03 -0.06 21 1 0.03 -0.12 -0.10 0.27 -0.18 0.00 0.17 -0.06 -0.05 22 1 0.24 0.27 0.17 0.01 0.04 -0.19 0.24 0.19 0.08 23 1 0.44 -0.00 -0.23 -0.03 0.05 0.00 0.40 -0.08 -0.10 10 11 12 A A A Frequencies -- 424.5859 491.2545 532.6354 Red. masses -- 3.1557 2.9651 2.8362 Frc consts -- 0.3352 0.4216 0.4741 IR Inten -- 0.1746 4.5084 4.6305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.09 0.16 -0.02 0.02 -0.03 -0.01 2 7 -0.01 0.01 -0.00 0.02 0.15 0.03 -0.05 -0.07 -0.14 3 6 -0.02 0.03 -0.00 0.17 0.05 -0.10 -0.07 -0.04 0.06 4 6 0.01 0.00 0.00 -0.02 -0.04 -0.02 0.02 0.02 0.02 5 1 0.02 -0.00 0.00 -0.07 0.06 0.26 0.02 -0.02 -0.19 6 1 0.01 -0.01 -0.01 -0.09 -0.12 -0.07 0.10 0.11 0.06 7 1 0.02 0.01 0.02 -0.16 -0.23 -0.12 0.10 0.13 0.07 8 1 -0.02 0.04 0.01 0.36 0.05 -0.21 -0.07 -0.01 0.09 9 1 -0.02 0.04 -0.02 0.14 -0.17 0.06 -0.06 0.02 0.03 10 6 -0.01 -0.02 0.01 -0.00 -0.06 0.14 0.02 0.07 0.23 11 6 -0.02 -0.06 -0.21 0.03 -0.11 0.03 0.00 0.05 0.02 12 6 0.06 0.04 0.20 0.05 -0.04 -0.06 -0.02 -0.00 -0.12 13 6 0.02 0.01 -0.00 0.02 0.03 0.07 0.05 0.02 0.16 14 6 -0.04 -0.04 -0.21 -0.07 -0.02 -0.03 0.01 -0.03 -0.12 15 6 0.03 0.02 0.22 -0.07 -0.11 0.01 0.03 0.02 0.03 16 1 0.05 0.05 0.42 -0.17 -0.17 -0.12 0.01 -0.04 -0.35 17 1 -0.09 -0.07 -0.44 -0.16 0.01 -0.15 -0.04 -0.10 -0.46 18 1 0.02 0.01 -0.02 0.03 0.10 0.06 0.04 -0.01 0.13 19 1 0.10 0.08 0.42 0.09 -0.05 -0.23 -0.11 -0.07 -0.45 20 1 -0.04 -0.11 -0.43 0.08 -0.21 -0.13 -0.06 -0.01 -0.33 21 1 -0.09 -0.01 -0.02 -0.13 0.16 -0.02 0.01 0.05 0.01 22 1 -0.01 0.02 0.07 -0.10 0.01 -0.02 0.03 0.04 0.02 23 1 -0.00 0.03 -0.05 -0.19 0.22 -0.01 0.11 -0.13 0.03 13 14 15 A A A Frequencies -- 553.0553 633.8360 704.5428 Red. masses -- 2.9758 6.3343 1.9799 Frc consts -- 0.5363 1.4994 0.5790 IR Inten -- 0.0914 0.0470 15.2053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.16 0.04 -0.01 -0.01 0.01 0.00 0.01 -0.00 2 7 0.18 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.16 -0.07 0.01 -0.02 0.01 0.00 -0.01 0.00 4 6 -0.00 0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 5 1 0.06 0.01 0.23 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 1 -0.13 -0.11 -0.06 0.01 0.02 0.02 -0.00 0.00 0.00 7 1 -0.04 -0.01 -0.01 -0.01 -0.00 -0.03 -0.00 -0.00 0.00 8 1 -0.28 0.16 0.10 0.01 -0.01 0.01 0.00 -0.02 -0.01 9 1 0.06 0.42 -0.28 0.00 -0.04 0.01 0.01 -0.02 0.02 10 6 0.14 -0.02 0.03 -0.03 -0.13 0.03 -0.02 -0.02 -0.11 11 6 -0.03 -0.08 0.03 -0.27 -0.15 0.07 0.01 0.01 0.07 12 6 -0.05 -0.07 -0.00 -0.21 0.29 -0.02 -0.03 -0.03 -0.15 13 6 -0.14 0.04 0.05 0.02 0.12 -0.03 0.01 0.02 0.11 14 6 -0.03 0.08 -0.04 0.29 0.18 -0.08 -0.03 -0.03 -0.15 15 6 0.00 0.08 -0.01 0.20 -0.24 0.01 0.01 0.01 0.08 16 1 -0.13 0.03 -0.03 0.02 -0.29 0.06 0.08 0.11 0.54 17 1 0.04 -0.00 -0.10 0.17 0.28 -0.07 0.01 0.02 0.09 18 1 -0.14 0.04 0.05 -0.05 -0.30 0.06 0.08 0.10 0.52 19 1 0.04 -0.04 -0.08 -0.07 0.33 -0.04 0.02 0.02 0.10 20 1 -0.14 -0.00 -0.01 -0.11 -0.27 0.06 0.08 0.09 0.53 21 1 -0.16 -0.10 0.04 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 22 1 -0.05 -0.42 0.06 -0.02 -0.04 -0.00 0.01 0.03 0.03 23 1 -0.23 -0.04 0.05 -0.03 -0.00 0.02 0.01 0.02 -0.03 16 17 18 A A A Frequencies -- 741.5865 763.0744 802.3134 Red. masses -- 4.2450 1.7883 1.1379 Frc consts -- 1.3755 0.6135 0.4316 IR Inten -- 1.7954 49.8541 7.5658 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.19 0.04 -0.00 0.00 -0.01 0.01 -0.04 0.01 2 7 0.02 -0.04 -0.03 -0.00 -0.01 -0.04 -0.01 -0.00 -0.00 3 6 0.12 0.13 -0.09 -0.00 -0.01 0.00 -0.05 0.06 -0.02 4 6 0.05 0.06 0.04 -0.00 -0.00 -0.00 -0.02 0.03 0.00 5 1 0.05 0.13 0.41 -0.01 0.00 -0.03 0.14 -0.11 0.07 6 1 -0.11 -0.08 -0.02 0.00 0.02 0.02 0.05 -0.28 -0.38 7 1 -0.08 -0.10 -0.05 -0.00 0.01 -0.01 0.20 0.02 0.42 8 1 0.01 0.12 -0.04 -0.01 0.01 0.03 0.25 -0.15 -0.41 9 1 0.11 0.18 -0.17 -0.01 0.01 -0.02 0.10 -0.15 0.47 10 6 -0.13 0.03 0.02 0.03 0.04 0.20 0.00 0.00 0.01 11 6 -0.04 0.19 -0.03 -0.01 -0.02 -0.08 0.00 -0.00 -0.01 12 6 -0.05 0.20 -0.04 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 13 6 0.18 -0.04 -0.02 -0.02 -0.02 -0.12 -0.01 -0.00 -0.00 14 6 -0.11 -0.17 0.04 -0.00 0.00 -0.01 0.01 0.01 -0.00 15 6 -0.10 -0.15 0.04 -0.01 -0.01 -0.08 0.01 0.01 -0.00 16 1 0.05 -0.10 0.04 0.01 0.02 0.07 0.00 0.01 -0.02 17 1 -0.30 0.00 0.07 0.08 0.09 0.45 0.03 -0.01 -0.00 18 1 0.18 -0.03 0.02 0.10 0.13 0.66 -0.01 -0.01 0.03 19 1 -0.30 0.12 0.06 0.08 0.08 0.46 -0.00 0.00 0.02 20 1 0.07 0.11 0.00 0.01 0.02 0.10 0.03 -0.01 0.02 21 1 0.05 -0.16 0.04 -0.02 0.03 -0.00 0.01 -0.04 0.01 22 1 0.05 -0.21 0.03 0.00 -0.00 0.02 0.01 -0.05 0.01 23 1 0.04 -0.18 0.05 0.00 -0.01 0.00 0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 817.6375 868.8140 906.7845 Red. masses -- 1.2574 1.5235 2.3777 Frc consts -- 0.4953 0.6776 1.1519 IR Inten -- 0.0884 6.6726 2.9947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.00 2 7 -0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.16 -0.04 0.00 3 6 -0.01 0.01 0.00 0.00 0.01 -0.00 0.02 -0.00 -0.14 4 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.11 0.11 0.12 5 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.06 0.25 0.62 6 1 0.01 -0.01 -0.02 -0.01 -0.01 -0.00 -0.13 -0.01 0.13 7 1 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.11 -0.13 -0.05 8 1 0.02 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.02 -0.15 9 1 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.12 -0.18 -0.23 10 6 -0.00 0.00 0.00 -0.02 -0.02 -0.10 -0.07 0.01 0.01 11 6 0.01 0.02 0.09 0.02 0.02 0.11 0.01 -0.05 0.00 12 6 0.01 0.01 0.05 0.00 -0.01 -0.01 0.04 -0.08 0.01 13 6 -0.00 0.00 -0.00 -0.02 -0.02 -0.09 -0.02 0.00 0.01 14 6 -0.01 -0.01 -0.05 0.00 0.00 -0.01 0.08 0.06 -0.03 15 6 -0.01 -0.02 -0.09 0.02 0.02 0.11 0.02 0.06 -0.02 16 1 0.10 0.12 0.59 -0.08 -0.10 -0.52 0.07 0.08 0.01 17 1 0.06 0.07 0.34 0.01 0.01 0.03 0.17 0.01 0.00 18 1 0.00 0.00 0.01 0.10 0.11 0.60 -0.03 -0.02 -0.03 19 1 -0.05 -0.06 -0.33 0.00 -0.00 -0.00 0.12 -0.06 -0.01 20 1 -0.09 -0.11 -0.58 -0.07 -0.10 -0.52 0.03 -0.06 0.04 21 1 -0.01 -0.01 -0.00 0.02 -0.01 0.00 0.15 -0.05 0.02 22 1 0.01 0.00 0.03 -0.01 0.01 -0.03 -0.02 0.26 -0.04 23 1 0.00 0.00 -0.01 0.01 -0.01 0.01 0.19 -0.22 0.04 22 23 24 A A A Frequencies -- 947.8405 974.9478 999.9554 Red. masses -- 1.3183 1.2277 3.8243 Frc consts -- 0.6978 0.6875 2.2530 IR Inten -- 0.0077 0.1354 2.0525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.11 0.04 2 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.08 0.05 -0.01 3 6 -0.00 0.01 0.00 0.00 0.01 0.01 0.07 0.14 0.10 4 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.08 -0.12 5 1 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.08 -0.04 -0.22 6 1 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.04 7 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.06 -0.04 -0.21 8 1 0.02 0.01 0.00 0.02 0.03 0.01 0.27 0.29 0.17 9 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.05 0.06 0.14 10 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.09 0.02 0.01 11 6 0.01 0.01 0.06 0.00 -0.00 0.03 -0.13 -0.22 0.05 12 6 -0.01 -0.02 -0.10 -0.01 -0.02 -0.07 0.02 0.01 0.01 13 6 0.00 -0.00 -0.00 0.02 0.01 0.07 0.19 -0.04 -0.03 14 6 0.02 0.02 0.10 -0.01 -0.01 -0.08 0.01 -0.02 0.01 15 6 -0.01 -0.01 -0.06 0.00 0.01 0.03 -0.05 0.24 -0.04 16 1 0.06 0.07 0.32 -0.04 -0.04 -0.26 0.12 0.31 -0.05 17 1 -0.09 -0.11 -0.58 0.09 0.10 0.54 0.07 -0.08 -0.06 18 1 0.00 0.00 0.01 -0.07 -0.09 -0.48 0.21 -0.01 0.03 19 1 0.10 0.11 0.60 0.09 0.09 0.53 0.10 0.01 -0.12 20 1 -0.05 -0.07 -0.34 -0.03 -0.06 -0.24 0.02 -0.32 0.17 21 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.18 0.03 22 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.06 -0.03 23 1 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.12 -0.17 0.01 25 26 27 A A A Frequencies -- 1009.6522 1067.1425 1096.4410 Red. masses -- 3.9963 2.2328 1.8630 Frc consts -- 2.4002 1.4981 1.3196 IR Inten -- 20.1756 8.0860 16.9649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 -0.04 0.03 0.01 -0.01 -0.09 0.07 -0.02 2 7 0.12 -0.06 0.01 0.03 0.00 -0.00 0.01 -0.10 -0.01 3 6 -0.09 -0.17 -0.11 -0.00 -0.03 -0.02 0.07 -0.01 0.15 4 6 0.02 0.08 0.12 -0.00 0.01 0.02 0.01 0.07 -0.13 5 1 0.09 0.04 0.25 0.01 -0.01 0.00 0.13 0.04 0.36 6 1 -0.00 -0.03 0.02 0.01 -0.00 -0.00 -0.19 -0.31 -0.39 7 1 0.07 0.04 0.25 0.02 0.02 0.05 -0.08 -0.23 -0.03 8 1 -0.32 -0.35 -0.19 -0.05 -0.06 -0.03 -0.28 -0.20 0.14 9 1 -0.05 -0.06 -0.15 0.02 -0.01 0.01 0.12 0.21 0.05 10 6 0.10 -0.02 -0.01 -0.01 0.00 -0.00 0.02 -0.01 0.00 11 6 -0.10 -0.15 0.05 -0.07 0.03 0.01 0.01 0.01 -0.00 12 6 -0.05 0.15 -0.03 -0.02 -0.17 0.03 -0.01 0.00 0.00 13 6 0.16 -0.03 -0.02 0.19 -0.03 -0.02 0.01 -0.00 -0.00 14 6 -0.09 -0.12 0.04 0.04 0.16 -0.04 -0.00 0.01 -0.00 15 6 -0.04 0.19 -0.03 -0.08 -0.00 0.01 -0.01 -0.00 0.00 16 1 0.03 0.21 -0.06 -0.36 -0.09 0.08 -0.02 -0.01 0.01 17 1 -0.06 -0.13 0.06 -0.27 0.43 -0.04 -0.03 0.03 -0.00 18 1 0.15 -0.05 -0.04 0.21 -0.03 -0.03 0.00 -0.03 0.00 19 1 -0.03 0.16 0.02 -0.39 -0.30 0.12 -0.06 -0.01 0.02 20 1 -0.04 -0.22 -0.04 -0.32 0.22 -0.00 -0.05 0.05 -0.02 21 1 -0.13 0.15 -0.04 -0.06 0.02 -0.01 0.13 0.02 0.01 22 1 -0.01 -0.05 0.02 0.03 -0.10 0.03 -0.09 0.39 -0.08 23 1 -0.14 0.23 -0.04 -0.07 0.08 -0.01 0.16 -0.10 -0.01 28 29 30 A A A Frequencies -- 1114.3034 1125.3327 1153.7107 Red. masses -- 1.5879 1.6889 1.2965 Frc consts -- 1.1617 1.2601 1.0167 IR Inten -- 23.9017 3.2522 13.8010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.01 0.03 -0.03 0.01 -0.01 -0.04 -0.13 2 7 -0.00 -0.04 0.03 0.01 0.05 -0.02 0.00 0.01 0.07 3 6 0.11 0.01 -0.10 -0.04 -0.04 0.04 -0.01 0.01 0.01 4 6 -0.08 -0.02 0.07 0.03 0.02 -0.03 0.00 -0.01 -0.00 5 1 0.02 -0.18 -0.35 0.02 0.06 0.17 -0.01 0.00 -0.01 6 1 0.20 0.08 0.00 -0.08 -0.06 -0.05 -0.01 -0.00 0.00 7 1 0.18 0.25 0.29 -0.05 -0.10 -0.06 -0.01 -0.01 -0.02 8 1 -0.09 0.01 0.01 -0.04 -0.07 -0.00 0.03 0.03 0.00 9 1 0.24 0.27 -0.09 -0.08 -0.11 0.04 -0.02 -0.03 0.03 10 6 0.02 0.03 -0.01 0.00 0.07 -0.01 0.03 -0.01 -0.01 11 6 -0.03 -0.02 0.01 -0.10 -0.03 0.02 -0.01 0.00 0.00 12 6 0.00 -0.03 0.00 0.03 -0.07 0.01 -0.00 0.01 -0.00 13 6 0.01 0.04 -0.01 0.01 0.09 -0.02 0.01 0.00 -0.00 14 6 -0.02 -0.02 0.01 -0.05 -0.05 0.02 -0.01 -0.01 0.00 15 6 0.02 -0.03 0.00 0.09 -0.06 -0.00 0.00 0.00 -0.00 16 1 0.13 -0.00 -0.01 0.39 0.02 -0.08 -0.01 0.00 0.02 17 1 -0.09 0.04 0.01 -0.17 0.04 0.02 -0.02 0.00 -0.00 18 1 0.04 0.21 -0.05 0.11 0.66 -0.14 0.01 0.02 -0.00 19 1 0.05 -0.01 -0.00 0.20 -0.02 -0.03 -0.01 0.01 0.00 20 1 -0.14 0.06 -0.00 -0.34 0.16 0.02 -0.04 0.03 0.00 21 1 0.21 -0.06 0.03 -0.03 -0.03 0.00 -0.15 0.69 0.03 22 1 -0.10 0.41 -0.09 0.02 -0.13 0.00 0.08 -0.02 0.28 23 1 0.22 -0.19 -0.01 -0.04 0.04 -0.01 0.11 -0.50 0.35 31 32 33 A A A Frequencies -- 1194.6840 1197.1920 1232.5409 Red. masses -- 1.1697 1.6683 1.1504 Frc consts -- 0.9836 1.4088 1.0297 IR Inten -- 2.0396 13.0424 11.3515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.07 -0.01 0.03 0.01 0.00 0.00 2 7 0.00 -0.02 0.00 0.02 -0.03 -0.00 -0.01 -0.01 -0.00 3 6 -0.03 0.04 -0.00 -0.09 0.09 -0.01 0.01 0.01 -0.00 4 6 0.02 -0.02 0.00 0.07 -0.05 0.01 0.01 -0.01 0.00 5 1 -0.05 0.04 -0.01 -0.12 0.11 -0.00 -0.01 0.00 -0.01 6 1 -0.01 0.05 0.09 -0.03 0.12 0.24 0.01 0.01 0.02 7 1 -0.03 -0.01 -0.11 -0.09 -0.04 -0.28 -0.01 0.00 -0.03 8 1 0.08 0.03 -0.07 0.19 0.06 -0.19 -0.01 -0.01 -0.02 9 1 -0.04 -0.07 0.07 -0.12 -0.23 0.23 0.02 -0.03 0.07 10 6 0.05 -0.03 -0.00 0.15 -0.02 -0.02 0.02 -0.01 -0.00 11 6 0.02 0.00 -0.00 0.01 0.00 -0.00 -0.05 0.03 0.00 12 6 -0.05 0.01 0.01 -0.02 0.03 -0.00 0.04 0.02 -0.01 13 6 0.01 0.04 -0.01 0.02 -0.02 0.00 0.02 -0.00 -0.00 14 6 0.02 -0.02 0.00 -0.06 -0.01 0.01 0.03 -0.03 0.00 15 6 -0.01 0.00 0.00 0.03 -0.01 -0.00 -0.06 -0.01 0.01 16 1 -0.22 -0.06 0.05 0.03 -0.01 -0.00 -0.44 -0.13 0.10 17 1 0.34 -0.28 0.00 -0.37 0.25 0.01 0.37 -0.31 0.00 18 1 0.10 0.55 -0.12 -0.03 -0.25 0.05 0.02 0.00 -0.00 19 1 -0.53 -0.15 0.11 0.06 0.06 -0.02 0.45 0.15 -0.10 20 1 0.13 -0.08 -0.00 -0.20 0.17 0.01 -0.42 0.33 0.00 21 1 0.05 -0.03 0.01 0.17 -0.11 0.03 -0.01 -0.01 -0.00 22 1 -0.03 0.12 -0.03 -0.09 0.35 -0.11 0.00 0.03 -0.01 23 1 0.04 -0.02 -0.02 0.14 -0.08 -0.06 -0.01 0.03 -0.01 34 35 36 A A A Frequencies -- 1263.9196 1317.0758 1362.7829 Red. masses -- 2.5579 1.6301 5.4064 Frc consts -- 2.4076 1.6660 5.9158 IR Inten -- 38.3289 57.5617 13.7858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 0.04 -0.02 -0.01 -0.01 0.07 0.08 -0.03 2 7 0.03 0.23 -0.05 0.09 0.03 -0.01 -0.13 -0.18 0.04 3 6 -0.03 -0.12 0.03 -0.06 0.00 -0.00 0.05 0.07 -0.00 4 6 -0.04 0.06 -0.01 0.07 -0.06 0.01 -0.02 0.01 -0.01 5 1 0.09 -0.05 0.07 -0.10 0.10 -0.00 0.02 -0.02 0.02 6 1 -0.04 -0.11 -0.18 -0.04 0.10 0.24 0.03 -0.02 -0.08 7 1 0.03 -0.03 0.19 -0.05 -0.03 -0.22 0.02 0.03 0.02 8 1 -0.03 0.01 0.17 -0.26 -0.38 -0.33 0.17 0.27 0.16 9 1 -0.21 -0.16 -0.28 0.30 0.38 0.32 -0.10 -0.17 -0.04 10 6 0.10 0.10 -0.04 -0.09 0.12 -0.01 0.13 0.28 -0.07 11 6 0.04 -0.05 0.00 0.00 -0.02 0.00 0.16 -0.15 0.00 12 6 -0.03 0.01 0.00 -0.02 -0.04 0.01 -0.21 -0.05 0.04 13 6 0.01 0.01 -0.00 0.00 0.03 -0.01 0.03 0.20 -0.04 14 6 0.00 -0.03 0.01 0.05 -0.01 -0.01 0.15 -0.16 0.01 15 6 -0.04 -0.04 0.02 -0.06 -0.03 0.02 -0.15 -0.07 0.04 16 1 -0.47 -0.18 0.11 -0.04 -0.03 0.01 -0.09 -0.05 0.03 17 1 -0.03 -0.01 0.00 0.05 -0.00 -0.01 -0.30 0.19 0.01 18 1 -0.01 -0.11 0.02 -0.01 -0.05 0.01 -0.03 -0.16 0.04 19 1 -0.00 0.02 -0.00 0.17 0.01 -0.03 0.16 0.07 -0.03 20 1 0.15 -0.15 0.00 0.21 -0.20 -0.01 -0.04 0.00 0.01 21 1 0.25 -0.10 0.06 0.07 0.02 0.01 -0.26 0.04 -0.07 22 1 -0.03 0.31 -0.04 -0.01 0.06 0.02 0.06 -0.27 0.03 23 1 0.20 -0.21 -0.03 0.08 -0.09 0.01 -0.20 0.19 0.05 37 38 39 A A A Frequencies -- 1382.1700 1401.6249 1414.7316 Red. masses -- 1.3952 1.4911 1.6428 Frc consts -- 1.5704 1.7260 1.9372 IR Inten -- 3.9107 81.0745 44.3694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.04 0.01 -0.00 -0.06 0.05 -0.02 2 7 0.03 0.06 -0.02 0.10 -0.04 0.02 0.14 -0.06 -0.01 3 6 0.01 0.00 0.01 -0.09 -0.08 -0.06 0.01 0.06 0.04 4 6 -0.00 -0.00 0.01 0.01 0.02 -0.05 -0.02 0.01 0.04 5 1 0.00 -0.02 -0.05 0.02 0.07 0.24 -0.01 -0.05 -0.20 6 1 0.02 -0.02 -0.02 -0.10 0.07 0.07 0.02 -0.11 -0.13 7 1 -0.02 0.00 -0.03 0.09 -0.04 0.18 -0.06 0.03 -0.06 8 1 -0.12 -0.11 -0.05 0.47 0.59 0.37 0.12 -0.02 -0.12 9 1 -0.07 -0.12 -0.02 0.13 0.13 0.18 -0.47 -0.49 -0.37 10 6 -0.02 -0.04 0.01 -0.06 0.01 0.01 -0.08 0.03 0.01 11 6 0.07 -0.05 -0.00 -0.01 0.01 -0.00 -0.03 0.04 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.04 0.01 13 6 0.02 0.10 -0.02 0.01 0.02 -0.00 0.01 -0.01 0.00 14 6 0.00 0.01 -0.00 0.01 0.01 -0.00 0.04 0.01 -0.01 15 6 -0.09 -0.02 0.02 -0.03 -0.01 0.01 -0.04 -0.01 0.01 16 1 0.50 0.16 -0.11 0.12 0.04 -0.03 0.05 0.02 -0.01 17 1 0.28 -0.22 -0.00 0.10 -0.06 -0.00 0.04 0.02 -0.01 18 1 -0.06 -0.34 0.07 -0.00 -0.05 0.01 0.03 0.10 -0.02 19 1 -0.30 -0.10 0.07 0.05 -0.00 -0.01 0.25 0.05 -0.05 20 1 -0.38 0.31 -0.00 -0.01 0.01 0.01 0.18 -0.12 0.01 21 1 0.09 -0.03 0.01 0.11 0.04 0.02 0.20 -0.08 -0.00 22 1 -0.02 -0.06 0.02 -0.03 0.07 0.01 -0.03 -0.09 0.09 23 1 0.09 -0.07 -0.02 0.06 -0.02 -0.05 0.17 -0.13 0.01 40 41 42 A A A Frequencies -- 1434.9866 1490.6217 1507.0143 Red. masses -- 1.2530 1.2075 2.0633 Frc consts -- 1.5202 1.5808 2.7608 IR Inten -- 15.6920 3.8075 1.9048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.04 -0.09 0.01 -0.01 -0.06 0.01 2 7 0.01 -0.00 -0.01 0.02 -0.03 0.00 0.01 0.05 -0.01 3 6 0.03 0.04 0.03 -0.00 0.01 0.03 -0.00 -0.01 -0.01 4 6 -0.05 -0.07 -0.11 -0.01 -0.00 0.00 -0.01 0.01 -0.00 5 1 -0.04 0.06 0.53 0.02 -0.03 -0.02 0.15 -0.13 0.05 6 1 0.12 0.41 0.32 0.03 0.01 -0.01 0.14 0.10 0.01 7 1 0.35 0.23 0.36 -0.01 -0.00 -0.01 -0.08 -0.08 -0.05 8 1 -0.09 -0.15 -0.11 0.18 -0.06 -0.16 -0.09 -0.03 0.02 9 1 -0.14 -0.14 -0.12 -0.10 0.04 -0.21 0.05 0.01 0.07 10 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.13 0.03 11 6 -0.00 0.00 0.00 -0.04 0.02 0.00 0.11 0.02 -0.02 12 6 -0.00 -0.00 0.00 0.02 -0.03 0.00 -0.13 0.03 0.02 13 6 -0.00 -0.00 0.00 0.02 0.03 -0.01 -0.02 -0.09 0.02 14 6 0.00 0.00 -0.00 -0.02 0.02 -0.00 0.14 -0.03 -0.02 15 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.10 0.06 0.01 16 1 -0.00 -0.00 -0.00 0.13 0.02 -0.03 0.20 0.16 -0.07 17 1 0.00 0.00 -0.00 0.12 -0.10 0.00 -0.20 0.27 -0.02 18 1 0.00 0.01 -0.00 -0.01 -0.12 0.02 0.08 0.48 -0.11 19 1 0.01 0.00 -0.00 0.01 -0.03 0.00 0.28 0.17 -0.07 20 1 0.01 -0.01 -0.01 0.08 -0.08 0.01 -0.10 0.20 -0.03 21 1 0.04 -0.01 -0.00 -0.23 0.39 0.08 0.14 0.22 0.08 22 1 0.00 -0.03 0.03 0.02 0.56 -0.13 0.02 0.18 0.10 23 1 0.01 -0.01 0.00 -0.34 0.33 -0.16 -0.12 0.19 -0.19 43 44 45 A A A Frequencies -- 1515.4595 1521.9976 1527.4936 Red. masses -- 1.0748 1.0689 1.0497 Frc consts -- 1.4543 1.4589 1.4430 IR Inten -- 8.2581 7.3915 0.9321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.00 -0.02 0.00 2 7 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 3 6 0.00 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.03 4 6 -0.00 0.01 0.00 -0.04 0.02 0.00 -0.01 -0.03 0.03 5 1 0.09 -0.08 -0.01 0.47 -0.41 0.19 -0.19 0.19 0.24 6 1 0.04 0.05 0.02 0.48 0.30 -0.01 0.31 -0.16 -0.33 7 1 -0.05 -0.08 -0.01 -0.26 -0.22 -0.21 0.06 0.52 -0.34 8 1 -0.03 0.01 0.02 -0.06 0.03 0.04 -0.22 0.09 0.22 9 1 0.01 -0.02 0.05 0.01 -0.06 0.12 0.03 -0.20 0.23 10 6 -0.01 0.02 -0.00 0.01 0.02 -0.00 -0.01 0.01 -0.00 11 6 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 12 6 0.03 0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 13 6 -0.01 0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 14 6 -0.01 -0.01 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 15 6 0.03 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 16 1 -0.06 -0.03 -0.01 -0.02 -0.02 0.01 -0.01 -0.01 -0.00 17 1 -0.01 -0.01 0.01 0.04 -0.05 0.00 0.01 -0.01 0.00 18 1 -0.02 -0.07 0.01 -0.01 -0.07 0.01 -0.00 -0.01 0.00 19 1 -0.08 -0.03 0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.00 20 1 -0.02 -0.00 0.00 0.06 -0.06 0.01 0.04 -0.04 -0.00 21 1 0.46 -0.17 -0.01 -0.03 0.05 0.01 0.06 0.12 0.04 22 1 0.16 0.16 0.66 -0.03 -0.10 -0.10 0.01 0.04 0.03 23 1 -0.42 0.16 0.13 0.13 -0.03 -0.07 -0.02 0.09 -0.11 46 47 48 A A A Frequencies -- 1544.5264 1555.3238 1559.6995 Red. masses -- 1.1053 1.2391 1.7238 Frc consts -- 1.5536 1.7661 2.4706 IR Inten -- 13.2748 2.1971 142.5227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.03 0.02 -0.02 -0.03 0.01 0.00 2 7 0.01 0.01 -0.00 0.00 0.02 -0.01 -0.09 0.01 0.01 3 6 -0.04 -0.04 0.04 0.00 0.00 -0.02 -0.01 -0.02 0.02 4 6 -0.02 -0.01 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 5 1 0.00 0.01 0.20 0.02 -0.01 0.02 -0.05 0.05 0.05 6 1 0.29 -0.02 -0.19 0.01 0.02 0.01 0.03 -0.04 -0.05 7 1 -0.03 0.24 -0.25 -0.00 -0.01 0.01 0.01 0.08 -0.06 8 1 0.43 -0.06 -0.25 -0.19 0.05 0.15 0.19 -0.06 -0.13 9 1 -0.01 0.38 -0.31 0.02 -0.16 0.17 0.06 0.30 -0.15 10 6 -0.02 -0.02 0.01 0.05 -0.02 -0.00 0.13 -0.03 -0.02 11 6 0.02 -0.01 -0.00 -0.01 0.04 -0.01 -0.03 0.06 -0.01 12 6 -0.01 0.01 -0.00 -0.06 -0.03 0.01 -0.09 -0.05 0.02 13 6 -0.01 -0.00 0.00 0.04 -0.02 -0.00 0.07 -0.01 -0.01 14 6 0.02 -0.02 0.00 -0.02 0.05 -0.01 -0.07 0.08 -0.00 15 6 0.01 0.01 -0.00 -0.05 -0.03 0.01 -0.04 -0.04 0.02 16 1 -0.04 0.00 0.01 0.25 0.06 -0.05 0.27 0.04 -0.05 17 1 -0.05 0.04 0.00 0.15 -0.08 -0.01 0.24 -0.17 -0.00 18 1 -0.01 0.03 -0.00 0.06 0.03 -0.02 0.08 -0.03 -0.01 19 1 -0.03 0.01 0.00 0.19 0.05 -0.04 0.28 0.06 -0.05 20 1 -0.12 0.11 0.01 0.18 -0.11 -0.01 0.24 -0.15 -0.01 21 1 -0.11 -0.26 -0.08 -0.31 -0.40 -0.14 0.36 0.11 0.06 22 1 0.01 0.06 0.01 0.02 0.28 -0.05 0.01 -0.35 0.21 23 1 -0.08 -0.15 0.26 -0.24 -0.20 0.47 0.15 0.09 -0.24 49 50 51 A A A Frequencies -- 1630.0040 1668.0871 2996.3715 Red. masses -- 5.3078 5.3930 1.0524 Frc consts -- 8.3089 8.8414 5.5668 IR Inten -- 10.5054 129.4064 69.5513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 0.02 -0.00 0.00 0.03 -0.06 2 7 0.01 0.05 -0.01 -0.04 0.01 -0.00 -0.00 0.00 -0.00 3 6 0.01 -0.01 -0.01 -0.01 -0.01 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 1 -0.01 0.01 0.01 -0.01 0.01 0.03 -0.01 -0.01 0.00 6 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.02 7 1 0.01 0.01 0.01 0.01 0.01 -0.00 0.01 -0.01 -0.01 8 1 -0.08 -0.01 0.04 0.05 0.00 -0.01 0.01 -0.02 0.01 9 1 0.04 0.00 0.04 0.03 0.09 -0.01 -0.03 0.02 0.02 10 6 -0.05 -0.27 0.06 0.20 -0.05 -0.02 0.00 -0.00 -0.00 11 6 -0.05 0.18 -0.03 -0.27 0.12 0.02 -0.00 0.00 0.00 12 6 -0.11 -0.19 0.05 0.28 0.02 -0.05 0.00 0.00 -0.00 13 6 0.06 0.35 -0.08 -0.14 0.03 0.02 -0.00 0.00 -0.00 14 6 0.04 -0.21 0.04 0.25 -0.13 -0.01 0.00 -0.00 0.00 15 6 0.12 0.15 -0.05 -0.28 -0.00 0.05 0.00 -0.00 0.00 16 1 -0.33 0.02 0.05 0.31 0.19 -0.09 -0.01 0.02 -0.00 17 1 -0.25 0.00 0.04 -0.24 0.28 -0.02 0.00 0.00 -0.00 18 1 -0.08 -0.47 0.10 -0.15 0.02 0.02 -0.00 0.00 0.00 19 1 0.24 -0.09 -0.02 -0.31 -0.17 0.08 0.00 -0.00 0.00 20 1 0.30 -0.10 -0.03 0.23 -0.29 0.02 0.00 0.00 -0.00 21 1 -0.02 -0.03 -0.00 0.05 -0.09 -0.03 -0.11 -0.19 0.90 22 1 -0.02 0.06 -0.04 -0.00 -0.08 0.04 0.21 -0.01 -0.06 23 1 0.02 -0.04 0.02 0.03 -0.04 0.04 -0.13 -0.20 -0.18 52 53 54 A A A Frequencies -- 3050.1464 3061.5408 3066.9233 Red. masses -- 1.0360 1.0625 1.0874 Frc consts -- 5.6785 5.8675 6.0262 IR Inten -- 23.9657 31.8420 49.0568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.01 -0.05 -0.07 2 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.03 -0.01 0.06 0.01 0.00 -0.01 4 6 -0.02 -0.02 -0.04 0.01 0.01 -0.01 -0.00 -0.00 0.00 5 1 0.44 0.47 -0.10 -0.05 -0.06 0.02 0.02 0.03 -0.01 6 1 0.23 -0.41 0.36 0.03 -0.04 0.04 -0.01 0.01 -0.01 7 1 -0.39 0.19 0.20 -0.06 0.03 0.03 0.01 -0.00 -0.00 8 1 -0.00 0.00 -0.01 -0.22 0.43 -0.38 0.04 -0.09 0.08 9 1 -0.03 0.01 0.01 0.61 -0.30 -0.30 -0.11 0.06 0.06 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -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 0.01 -0.03 0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 -0.02 -0.03 0.01 0.00 0.01 -0.00 21 1 -0.00 -0.00 0.02 -0.01 -0.03 0.10 -0.05 -0.07 0.29 22 1 0.01 -0.00 -0.00 -0.08 -0.00 0.01 -0.23 0.00 0.04 23 1 -0.01 -0.02 -0.01 0.07 0.10 0.08 0.44 0.62 0.49 55 56 57 A A A Frequencies -- 3092.4775 3116.6473 3131.9867 Red. masses -- 1.1036 1.1017 1.1025 Frc consts -- 6.2186 6.3053 6.3720 IR Inten -- 8.2821 42.2945 18.4524 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 0.03 0.00 -0.00 2 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.06 -0.06 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.00 4 6 -0.01 0.03 -0.01 -0.03 -0.07 0.05 -0.08 0.03 0.01 5 1 -0.10 -0.09 0.02 0.47 0.50 -0.09 0.14 0.18 -0.03 6 1 0.10 -0.18 0.16 -0.26 0.43 -0.39 0.14 -0.27 0.25 7 1 0.16 -0.07 -0.09 0.15 -0.09 -0.07 0.64 -0.31 -0.35 8 1 -0.24 0.49 -0.45 -0.09 0.18 -0.17 0.05 -0.10 0.09 9 1 -0.48 0.23 0.25 -0.05 0.02 0.03 0.14 -0.07 -0.08 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -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 0.01 -0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 20 1 -0.03 -0.04 0.01 -0.01 -0.01 0.00 0.02 0.02 -0.01 21 1 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 22 1 0.07 -0.00 -0.02 0.03 -0.00 -0.01 -0.29 0.01 0.07 23 1 0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.04 -0.06 -0.05 58 59 60 A A A Frequencies -- 3137.4685 3176.2599 3182.4551 Red. masses -- 1.0974 1.0852 1.0897 Frc consts -- 6.3646 6.4505 6.5027 IR Inten -- 44.5122 5.6981 21.8868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 0.04 0.05 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 0.04 -0.08 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 0.19 -0.09 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 0.03 -0.06 0.05 0.00 -0.01 0.01 0.01 -0.01 0.01 9 1 0.12 -0.06 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 12 6 -0.00 0.00 -0.00 0.02 -0.05 0.01 0.02 -0.06 0.01 13 6 -0.00 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.03 0.04 -0.01 -0.04 -0.05 0.01 15 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 16 1 0.01 -0.03 0.00 -0.03 0.10 -0.02 0.04 -0.12 0.02 17 1 0.01 0.01 -0.00 -0.38 -0.46 0.15 0.43 0.52 -0.17 18 1 0.00 -0.00 -0.00 0.43 -0.09 -0.05 -0.01 -0.00 0.00 19 1 0.00 -0.00 0.00 -0.21 0.59 -0.08 -0.22 0.64 -0.08 20 1 0.00 0.00 -0.00 -0.08 -0.10 0.03 -0.08 -0.11 0.03 21 1 -0.01 0.02 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.88 -0.03 -0.20 0.01 0.00 -0.00 -0.01 -0.00 0.00 23 1 0.11 0.18 0.15 0.00 0.00 0.00 -0.00 -0.01 -0.01 61 62 63 A A A Frequencies -- 3206.5102 3224.2275 3229.5513 Red. masses -- 1.0946 1.0907 1.0907 Frc consts -- 6.6310 6.6807 6.7028 IR Inten -- 36.5895 19.9393 10.5367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 8 1 -0.01 0.01 -0.01 -0.03 0.04 -0.04 0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.01 -0.01 0.00 -0.05 -0.06 0.02 0.01 0.01 -0.00 12 6 -0.01 0.02 -0.00 0.01 -0.02 0.00 -0.00 0.01 -0.00 13 6 -0.08 0.02 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 14 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 15 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.03 -0.08 0.01 16 1 0.04 -0.14 0.02 -0.05 0.13 -0.02 -0.31 0.90 -0.13 17 1 0.18 0.22 -0.07 -0.01 -0.01 0.00 0.13 0.15 -0.05 18 1 0.86 -0.17 -0.10 -0.10 0.02 0.01 0.09 -0.02 -0.01 19 1 0.09 -0.26 0.03 -0.08 0.21 -0.03 0.02 -0.06 0.01 20 1 0.11 0.14 -0.04 0.58 0.72 -0.22 -0.07 -0.09 0.03 21 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 22 1 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 23 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.02 0.02 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 135.10480 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 719.672370 1921.907353 2444.759817 X 0.999982 0.004767 0.003597 Y -0.004754 0.999983 -0.003516 Z -0.003614 0.003498 0.999987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12035 0.04507 0.03543 Rotational constants (GHZ): 2.50773 0.93904 0.73821 Zero-point vibrational energy 533048.1 (Joules/Mol) 127.40156 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.71 132.17 157.40 268.88 320.04 (Kelvin) 355.25 417.47 565.01 593.05 610.88 706.81 766.34 795.72 911.95 1013.68 1066.98 1097.89 1154.35 1176.40 1250.03 1304.66 1363.73 1402.73 1438.71 1452.66 1535.38 1577.53 1603.23 1619.10 1659.93 1718.88 1722.49 1773.35 1818.50 1894.98 1960.74 1988.63 2016.63 2035.48 2064.63 2144.67 2168.26 2180.41 2189.82 2197.72 2222.23 2237.76 2244.06 2345.21 2400.01 4311.11 4388.48 4404.87 4412.62 4449.39 4484.16 4506.23 4514.12 4569.93 4578.84 4613.45 4638.94 4646.60 Zero-point correction= 0.203027 (Hartree/Particle) Thermal correction to Energy= 0.212862 Thermal correction to Enthalpy= 0.213806 Thermal correction to Gibbs Free Energy= 0.167607 Sum of electronic and zero-point Energies= -405.327462 Sum of electronic and thermal Energies= -405.317627 Sum of electronic and thermal Enthalpies= -405.316683 Sum of electronic and thermal Free Energies= -405.362882 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 133.573 37.458 97.235 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.615 Rotational 0.889 2.981 29.604 Vibrational 131.795 31.496 27.016 Vibration 1 0.595 1.980 5.153 Vibration 2 0.602 1.955 3.620 Vibration 3 0.606 1.942 3.280 Vibration 4 0.632 1.858 2.259 Vibration 5 0.648 1.807 1.939 Vibration 6 0.661 1.768 1.753 Vibration 7 0.686 1.692 1.473 Vibration 8 0.760 1.486 0.990 Vibration 9 0.776 1.444 0.919 Vibration 10 0.787 1.417 0.877 Vibration 11 0.847 1.269 0.680 Vibration 12 0.888 1.178 0.581 Vibration 13 0.908 1.133 0.538 Q Log10(Q) Ln(Q) Total Bot 0.806025D-77 -77.093651 -177.514693 Total V=0 0.196040D+17 16.292344 37.514509 Vib (Bot) 0.198377D-90 -90.702509 -208.850245 Vib (Bot) 1 0.490258D+01 0.690425 1.589762 Vib (Bot) 2 0.223740D+01 0.349744 0.805315 Vib (Bot) 3 0.187240D+01 0.272400 0.627223 Vib (Bot) 4 0.107214D+01 0.030250 0.069652 Vib (Bot) 5 0.888333D+00 -0.051424 -0.118409 Vib (Bot) 6 0.791602D+00 -0.101493 -0.233697 Vib (Bot) 7 0.659021D+00 -0.181101 -0.417000 Vib (Bot) 8 0.456283D+00 -0.340766 -0.784642 Vib (Bot) 9 0.428519D+00 -0.368029 -0.847419 Vib (Bot) 10 0.412100D+00 -0.384997 -0.886489 Vib (Bot) 11 0.337145D+00 -0.472183 -1.087242 Vib (Bot) 12 0.299522D+00 -0.523572 -1.205569 Vib (Bot) 13 0.282922D+00 -0.548333 -1.262583 Vib (V=0) 0.482489D+03 2.683487 6.178957 Vib (V=0) 1 0.542801D+01 0.734641 1.691573 Vib (V=0) 2 0.279259D+01 0.446007 1.026969 Vib (V=0) 3 0.243801D+01 0.387036 0.891184 Vib (V=0) 4 0.168299D+01 0.226082 0.520574 Vib (V=0) 5 0.151938D+01 0.181666 0.418302 Vib (V=0) 6 0.143629D+01 0.157241 0.362061 Vib (V=0) 7 0.132723D+01 0.122946 0.283094 Vib (V=0) 8 0.117690D+01 0.070740 0.162884 Vib (V=0) 9 0.115851D+01 0.063898 0.147130 Vib (V=0) 10 0.114794D+01 0.059919 0.137969 Vib (V=0) 11 0.110305D+01 0.042594 0.098077 Vib (V=0) 12 0.108285D+01 0.034568 0.079596 Vib (V=0) 13 0.107450D+01 0.031205 0.071851 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.617249D+08 7.790460 17.938197 Rotational 0.658260D+06 5.818397 13.397355 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013499 0.000001066 -0.000016208 2 7 0.000026414 0.000004883 -0.000021893 3 6 -0.000004898 -0.000008997 0.000013933 4 6 0.000001896 0.000026973 0.000009838 5 1 -0.000000939 0.000000415 -0.000001303 6 1 0.000003140 -0.000005979 0.000000987 7 1 0.000001217 -0.000008905 -0.000002266 8 1 -0.000005565 0.000001287 -0.000004590 9 1 -0.000004753 0.000001105 -0.000007975 10 6 0.000009318 0.000001235 0.000024284 11 6 0.000013289 0.000021749 -0.000019363 12 6 -0.000013174 -0.000019497 0.000035632 13 6 -0.000010229 -0.000024001 0.000023221 14 6 -0.000018307 0.000005295 -0.000026098 15 6 -0.000020971 -0.000007556 -0.000010748 16 1 -0.000005789 -0.000002641 -0.000000332 17 1 0.000014860 0.000004266 0.000001325 18 1 0.000007696 0.000008972 -0.000002806 19 1 0.000004727 0.000005735 -0.000012685 20 1 -0.000003344 -0.000006562 0.000004385 21 1 0.000002339 -0.000004785 0.000010083 22 1 0.000012911 0.000003450 -0.000000644 23 1 0.000003661 0.000002491 0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035632 RMS 0.000012342 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031489 RMS 0.000007797 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 --- 0.00099 0.00259 0.00348 0.00576 0.01279 Eigenvalues --- 0.01448 0.01677 0.01701 0.02132 0.02180 Eigenvalues --- 0.02480 0.02676 0.02902 0.03001 0.04541 Eigenvalues --- 0.04571 0.04675 0.04998 0.06500 0.06628 Eigenvalues --- 0.08688 0.11050 0.11860 0.12005 0.12420 Eigenvalues --- 0.12494 0.12618 0.13128 0.13239 0.13485 Eigenvalues --- 0.16373 0.17409 0.17674 0.18652 0.19259 Eigenvalues --- 0.19909 0.20589 0.22180 0.24556 0.27758 Eigenvalues --- 0.28656 0.31815 0.32978 0.33138 0.33399 Eigenvalues --- 0.33747 0.33957 0.34732 0.34922 0.35340 Eigenvalues --- 0.35487 0.35731 0.36002 0.36345 0.36448 Eigenvalues --- 0.37420 0.38945 0.40562 0.45479 0.47073 Eigenvalues --- 0.50052 0.52671 0.52899 Angle between quadratic step and forces= 73.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020135 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74519 0.00000 0.00000 0.00004 0.00004 2.74523 R2 2.08254 -0.00000 0.00000 -0.00002 -0.00002 2.08252 R3 2.06467 0.00001 0.00000 0.00003 0.00003 2.06470 R4 2.07280 -0.00000 0.00000 -0.00002 -0.00002 2.07278 R5 2.75873 -0.00000 0.00000 0.00002 0.00002 2.75875 R6 2.63661 0.00003 0.00000 0.00009 0.00009 2.63670 R7 2.90195 0.00001 0.00000 0.00006 0.00006 2.90200 R8 2.06935 -0.00001 0.00000 -0.00002 -0.00002 2.06933 R9 2.07045 0.00000 0.00000 0.00001 0.00001 2.07046 R10 2.07237 -0.00000 0.00000 -0.00001 -0.00001 2.07236 R11 2.07107 -0.00001 0.00000 -0.00002 -0.00002 2.07105 R12 2.06868 -0.00000 0.00000 -0.00001 -0.00001 2.06867 R13 2.67341 0.00000 0.00000 -0.00003 -0.00003 2.67338 R14 2.67179 0.00003 0.00000 0.00007 0.00007 2.67187 R15 2.63055 0.00003 0.00000 0.00008 0.00008 2.63063 R16 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R17 2.63741 0.00001 0.00000 -0.00000 -0.00000 2.63740 R18 2.05512 -0.00001 0.00000 -0.00004 -0.00004 2.05508 R19 2.63468 0.00003 0.00000 0.00007 0.00007 2.63475 R20 2.05214 -0.00001 0.00000 -0.00003 -0.00003 2.05211 R21 2.63325 0.00000 0.00000 -0.00001 -0.00001 2.63324 R22 2.05515 -0.00001 0.00000 -0.00004 -0.00004 2.05511 R23 2.04714 0.00000 0.00000 0.00001 0.00001 2.04715 A1 1.97724 -0.00001 0.00000 -0.00008 -0.00008 1.97717 A2 1.90068 -0.00000 0.00000 -0.00004 -0.00004 1.90064 A3 1.93695 0.00000 0.00000 -0.00001 -0.00001 1.93694 A4 1.88684 0.00001 0.00000 0.00006 0.00006 1.88690 A5 1.88187 0.00001 0.00000 0.00006 0.00006 1.88193 A6 1.87711 0.00000 0.00000 0.00001 0.00001 1.87711 A7 2.03986 -0.00000 0.00000 -0.00006 -0.00006 2.03980 A8 2.07657 0.00001 0.00000 -0.00003 -0.00003 2.07653 A9 2.10868 -0.00001 0.00000 -0.00011 -0.00011 2.10857 A10 2.00393 0.00001 0.00000 0.00008 0.00008 2.00401 A11 1.90223 -0.00001 0.00000 -0.00005 -0.00005 1.90219 A12 1.87039 -0.00001 0.00000 -0.00009 -0.00009 1.87030 A13 1.92290 -0.00000 0.00000 0.00001 0.00001 1.92291 A14 1.91370 -0.00000 0.00000 -0.00000 -0.00000 1.91370 A15 1.84321 0.00000 0.00000 0.00004 0.00004 1.84326 A16 1.92939 0.00000 0.00000 -0.00001 -0.00001 1.92938 A17 1.93694 -0.00000 0.00000 -0.00002 -0.00002 1.93692 A18 1.93851 -0.00001 0.00000 -0.00008 -0.00008 1.93843 A19 1.88420 0.00000 0.00000 0.00002 0.00002 1.88422 A20 1.88897 0.00000 0.00000 0.00003 0.00003 1.88900 A21 1.88394 0.00001 0.00000 0.00006 0.00006 1.88400 A22 2.12793 -0.00001 0.00000 0.00001 0.00001 2.12793 A23 2.11141 0.00001 0.00000 0.00003 0.00003 2.11144 A24 2.04367 -0.00001 0.00000 -0.00004 -0.00004 2.04363 A25 2.11278 0.00001 0.00000 0.00005 0.00005 2.11283 A26 2.10330 0.00000 0.00000 0.00005 0.00005 2.10335 A27 2.06711 -0.00001 0.00000 -0.00010 -0.00010 2.06701 A28 2.11650 -0.00000 0.00000 -0.00001 -0.00001 2.11649 A29 2.07179 -0.00001 0.00000 -0.00006 -0.00006 2.07173 A30 2.09489 0.00001 0.00000 0.00007 0.00007 2.09496 A31 2.06417 -0.00000 0.00000 -0.00002 -0.00002 2.06414 A32 2.10912 0.00000 0.00000 0.00001 0.00001 2.10913 A33 2.10988 0.00000 0.00000 0.00001 0.00001 2.10989 A34 2.11559 0.00000 0.00000 0.00002 0.00002 2.11561 A35 2.09541 0.00000 0.00000 0.00004 0.00004 2.09545 A36 2.07217 -0.00001 0.00000 -0.00006 -0.00006 2.07211 A37 2.11347 0.00000 0.00000 0.00001 0.00001 2.11348 A38 2.10016 0.00001 0.00000 0.00003 0.00003 2.10019 A39 2.06956 -0.00001 0.00000 -0.00005 -0.00005 2.06951 D1 -1.72620 0.00000 0.00000 0.00034 0.00034 -1.72586 D2 1.05918 -0.00000 0.00000 -0.00027 -0.00027 1.05891 D3 0.37400 0.00000 0.00000 0.00034 0.00034 0.37435 D4 -3.12380 -0.00000 0.00000 -0.00027 -0.00027 -3.12407 D5 2.43709 0.00000 0.00000 0.00032 0.00032 2.43741 D6 -1.06072 -0.00000 0.00000 -0.00029 -0.00029 -1.06100 D7 1.46422 0.00000 0.00000 -0.00026 -0.00026 1.46395 D8 -2.65263 0.00000 0.00000 -0.00022 -0.00022 -2.65285 D9 -0.66582 0.00000 0.00000 -0.00024 -0.00024 -0.66606 D10 -1.31422 0.00000 0.00000 0.00034 0.00034 -1.31388 D11 0.85212 0.00000 0.00000 0.00038 0.00038 0.85250 D12 2.83892 -0.00000 0.00000 0.00036 0.00036 2.83929 D13 -3.01559 0.00000 0.00000 0.00042 0.00042 -3.01517 D14 0.14692 0.00000 0.00000 0.00049 0.00049 0.14741 D15 -0.24463 0.00000 0.00000 -0.00020 -0.00020 -0.24483 D16 2.91788 0.00000 0.00000 -0.00013 -0.00013 2.91775 D17 3.13575 0.00000 0.00000 0.00011 0.00011 3.13586 D18 -1.05728 0.00000 0.00000 0.00012 0.00012 -1.05716 D19 1.03858 0.00000 0.00000 0.00013 0.00013 1.03871 D20 0.98038 0.00000 0.00000 0.00010 0.00010 0.98048 D21 3.07054 0.00000 0.00000 0.00011 0.00011 3.07065 D22 -1.11679 0.00000 0.00000 0.00012 0.00012 -1.11667 D23 -1.04105 -0.00000 0.00000 0.00004 0.00004 -1.04101 D24 1.04911 -0.00000 0.00000 0.00005 0.00005 1.04916 D25 -3.13821 -0.00000 0.00000 0.00005 0.00005 -3.13816 D26 -3.10168 0.00000 0.00000 0.00004 0.00004 -3.10163 D27 0.03988 -0.00000 0.00000 -0.00005 -0.00005 0.03983 D28 0.01977 0.00000 0.00000 -0.00002 -0.00002 0.01975 D29 -3.12186 -0.00000 0.00000 -0.00012 -0.00012 -3.12197 D30 3.10113 -0.00000 0.00000 -0.00003 -0.00003 3.10110 D31 -0.03990 -0.00000 0.00000 -0.00002 -0.00002 -0.03992 D32 -0.02052 0.00000 0.00000 0.00004 0.00004 -0.02048 D33 3.12164 0.00000 0.00000 0.00005 0.00005 3.12168 D34 -0.00801 -0.00000 0.00000 0.00000 0.00000 -0.00801 D35 3.13863 -0.00000 0.00000 -0.00002 -0.00002 3.13860 D36 3.13362 0.00000 0.00000 0.00009 0.00009 3.13371 D37 -0.00293 0.00000 0.00000 0.00007 0.00007 -0.00286 D38 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00377 D39 -3.13821 0.00000 0.00000 0.00010 0.00010 -3.13811 D40 3.13271 0.00000 0.00000 0.00003 0.00003 3.13274 D41 -0.00173 0.00000 0.00000 0.00013 0.00013 -0.00160 D42 0.00303 0.00000 0.00000 0.00001 0.00001 0.00304 D43 -3.13289 0.00000 0.00000 -0.00003 -0.00003 -3.13292 D44 3.13746 -0.00000 0.00000 -0.00009 -0.00009 3.13737 D45 0.00154 -0.00000 0.00000 -0.00013 -0.00013 0.00141 D46 0.00952 -0.00000 0.00000 -0.00003 -0.00003 0.00949 D47 -3.13262 -0.00000 0.00000 -0.00004 -0.00004 -3.13266 D48 -3.13767 0.00000 0.00000 0.00001 0.00001 -3.13766 D49 0.00337 0.00000 0.00000 -0.00000 -0.00000 0.00337 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.620302D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4527 -DE/DX = 0.0 ! ! R2 R(1,21) 1.102 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4599 -DE/DX = 0.0 ! ! R6 R(2,10) 1.3952 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5356 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0951 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0956 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,6) 1.096 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0947 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4147 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4139 -DE/DX = 0.0 ! ! R15 R(11,12) 1.392 -DE/DX = 0.0 ! ! R16 R(11,20) 1.0836 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3957 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0875 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3942 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0859 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3935 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0875 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,21) 113.2876 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.9007 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.9788 -DE/DX = 0.0 ! ! A4 A(21,1,22) 108.1077 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.8231 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.5503 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8754 -DE/DX = 0.0 ! ! A8 A(1,2,10) 118.9784 -DE/DX = 0.0 ! ! A9 A(3,2,10) 120.8186 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.8169 -DE/DX = 0.0 ! ! A11 A(2,3,8) 108.99 -DE/DX = 0.0 ! ! A12 A(2,3,9) 107.1656 -DE/DX = 0.0 ! ! A13 A(4,3,8) 110.1738 -DE/DX = 0.0 ! ! A14 A(4,3,9) 109.6472 -DE/DX = 0.0 ! ! A15 A(8,3,9) 105.6083 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.5459 -DE/DX = 0.0 ! ! A17 A(3,4,6) 110.9785 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.0684 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9569 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.23 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.9418 -DE/DX = 0.0 ! ! A22 A(2,10,11) 121.9213 -DE/DX = 0.0 ! ! A23 A(2,10,15) 120.9747 -DE/DX = 0.0 ! ! A24 A(11,10,15) 117.0938 -DE/DX = 0.0 ! ! A25 A(10,11,12) 121.0534 -DE/DX = 0.0 ! ! A26 A(10,11,20) 120.5099 -DE/DX = 0.0 ! ! A27 A(12,11,20) 118.4367 -DE/DX = 0.0 ! ! A28 A(11,12,13) 121.2665 -DE/DX = 0.0 ! ! A29 A(11,12,19) 118.7048 -DE/DX = 0.0 ! ! A30 A(13,12,19) 120.0281 -DE/DX = 0.0 ! ! A31 A(12,13,14) 118.268 -DE/DX = 0.0 ! ! A32 A(12,13,18) 120.8435 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.8872 -DE/DX = 0.0 ! ! A34 A(13,14,15) 121.2146 -DE/DX = 0.0 ! ! A35 A(13,14,17) 120.0581 -DE/DX = 0.0 ! ! A36 A(15,14,17) 118.7265 -DE/DX = 0.0 ! ! A37 A(10,15,14) 121.093 -DE/DX = 0.0 ! ! A38 A(10,15,16) 120.3301 -DE/DX = 0.0 ! ! A39 A(14,15,16) 118.5769 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -98.9041 -DE/DX = 0.0 ! ! D2 D(21,1,2,10) 60.6866 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 21.4288 -DE/DX = 0.0 ! ! D4 D(22,1,2,10) -178.9805 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 139.6348 -DE/DX = 0.0 ! ! D6 D(23,1,2,10) -60.7745 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 83.8934 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -151.9844 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -38.1489 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) -75.2994 -DE/DX = 0.0 ! ! D11 D(10,2,3,8) 48.8228 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) 162.6583 -DE/DX = 0.0 ! ! D13 D(1,2,10,11) -172.7805 -DE/DX = 0.0 ! ! D14 D(1,2,10,15) 8.4181 -DE/DX = 0.0 ! ! D15 D(3,2,10,11) -14.0161 -DE/DX = 0.0 ! ! D16 D(3,2,10,15) 167.1825 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.6651 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -60.5775 -DE/DX = 0.0 ! ! D19 D(2,3,4,7) 59.5063 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) 56.1718 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) 175.9291 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -63.9871 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -59.6475 -DE/DX = 0.0 ! ! D24 D(9,3,4,6) 60.1098 -DE/DX = 0.0 ! ! D25 D(9,3,4,7) -179.8064 -DE/DX = 0.0 ! ! D26 D(2,10,11,12) -177.7129 -DE/DX = 0.0 ! ! D27 D(2,10,11,20) 2.2851 -DE/DX = 0.0 ! ! D28 D(15,10,11,12) 1.1328 -DE/DX = 0.0 ! ! D29 D(15,10,11,20) -178.8693 -DE/DX = 0.0 ! ! D30 D(2,10,15,14) 177.6818 -DE/DX = 0.0 ! ! D31 D(2,10,15,16) -2.2861 -DE/DX = 0.0 ! ! D32 D(11,10,15,14) -1.1755 -DE/DX = 0.0 ! ! D33 D(11,10,15,16) 178.8566 -DE/DX = 0.0 ! ! D34 D(10,11,12,13) -0.4589 -DE/DX = 0.0 ! ! D35 D(10,11,12,19) 179.83 -DE/DX = 0.0 ! ! D36 D(20,11,12,13) 179.5431 -DE/DX = 0.0 ! ! D37 D(20,11,12,19) -0.168 -DE/DX = 0.0 ! ! D38 D(11,12,13,14) -0.2163 -DE/DX = 0.0 ! ! D39 D(11,12,13,18) -179.8063 -DE/DX = 0.0 ! ! D40 D(19,12,13,14) 179.491 -DE/DX = 0.0 ! ! D41 D(19,12,13,18) -0.099 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 0.1736 -DE/DX = 0.0 ! ! D43 D(12,13,14,17) -179.5015 -DE/DX = 0.0 ! ! D44 D(18,13,14,15) 179.7634 -DE/DX = 0.0 ! ! D45 D(18,13,14,17) 0.0883 -DE/DX = 0.0 ! ! D46 D(13,14,15,10) 0.5455 -DE/DX = 0.0 ! ! D47 D(13,14,15,16) -179.4861 -DE/DX = 0.0 ! ! D48 D(17,14,15,10) -179.7752 -DE/DX = 0.0 ! ! D49 D(17,14,15,16) 0.1932 -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 0.731272D+00 0.185871D+01 0.619999D+01 x 0.473692D+00 0.120400D+01 0.401612D+01 y 0.490321D+00 0.124627D+01 0.415711D+01 z -0.264502D+00 -0.672296D+00 -0.224254D+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 0.996377D+02 0.147648D+02 0.164280D+02 aniso 0.740189D+02 0.109685D+02 0.122041D+02 xx 0.113281D+03 0.167865D+02 0.186775D+02 yx 0.333480D+02 0.494166D+01 0.549834D+01 yy 0.818365D+02 0.121269D+02 0.134930D+02 zx -0.385742D+00 -0.571611D-01 -0.636003D-01 zy -0.213044D+02 -0.315698D+01 -0.351262D+01 zz 0.103796D+03 0.153809D+02 0.171136D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.22190636 -0.10804761 0.19274815 7 2.52867653 -0.82042452 -1.11392735 6 4.61487719 -1.73032464 0.44505674 6 4.48785007 -4.54849425 1.12555720 1 6.11793785 -5.09105531 2.28450542 1 2.76980307 -4.97498335 2.20061525 1 4.48333179 -5.72493178 -0.57603376 1 6.40225287 -1.30604756 -0.50756458 1 4.62361278 -0.59569306 2.17690673 6 2.41615394 -1.38964626 -3.68590300 6 4.52234901 -2.36726408 -5.01078294 6 4.39948692 -2.83958678 -7.59566286 6 2.19335945 -2.38363760 -8.96716545 6 0.09512749 -1.44507829 -7.67951249 6 0.18484415 -0.96321840 -5.09228070 1 -1.49781759 -0.24964073 -4.17018749 1 -1.65699467 -1.08442427 -8.69125808 1 2.11007150 -2.76236572 -10.98233819 1 6.06344148 -3.58639100 -8.54280019 1 6.27442250 -2.76605524 -4.02889728 1 -1.23816256 -1.59252778 0.15421631 1 0.67004823 0.30018570 2.16641738 1 -0.59719593 1.60898784 -0.63027607 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.731272D+00 0.185871D+01 0.619999D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.731272D+00 0.185871D+01 0.619999D+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 0.996377D+02 0.147648D+02 0.164280D+02 aniso 0.740189D+02 0.109685D+02 0.122041D+02 xx 0.998415D+02 0.147950D+02 0.164616D+02 yx -0.166589D+02 -0.246859D+01 -0.274668D+01 yy 0.616861D+02 0.914093D+01 0.101707D+02 zx 0.575070D+01 0.852166D+00 0.948163D+00 zy 0.911284D+01 0.135038D+01 0.150250D+01 zz 0.137386D+03 0.203584D+02 0.226518D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C9H13N1\BESSELMAN\30-Sep-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C9H13N (R)-ethylmethylphenylamine\\0,1\C,0.1290769038,0.069234394 9,0.0775096601\N,0.4054767864,-0.5312318125,1.3710930827\C,1.550079374 8,-0.0076742395,2.1106555313\C,1.2611676522,1.2541624865,2.9367919307\ H,2.1636571391,1.5825577638,3.4662381095\H,0.9286891645,2.076767855,2. 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IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 28 minutes 17.7 seconds. Elapsed time: 0 days 0 hours 28 minutes 18.2 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 08:45:35 2019.