Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124509/Gau-17147.inp" -scrdir="/scratch/webmo-13362/124509/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=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; 1/14=-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; ------------ Mesitylamine ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 C 6 B8 5 A7 4 D6 0 H 9 B9 6 A8 5 D7 0 H 9 B10 6 A9 5 D8 0 H 9 B11 6 A10 5 D9 0 H 5 B12 4 A11 3 D10 0 C 4 B13 3 A12 2 D11 0 H 14 B14 4 A13 3 D12 0 H 14 B15 4 A14 3 D13 0 H 14 B16 4 A15 3 D14 0 N 3 B17 2 A16 1 D15 0 H 18 B18 3 A17 2 D16 0 H 18 B19 3 A18 2 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 1.51445 B2 1.34723 B3 1.34723 B4 1.35378 B5 1.33462 B6 1.33462 B7 1.10271 B8 1.51103 B9 1.11273 B10 1.11273 B11 1.11394 B12 1.10271 B13 1.51445 B14 1.11409 B15 1.11389 B16 1.11378 B17 1.38098 B18 1.01311 B19 1.01311 B20 1.11389 B21 1.11409 B22 1.11378 A1 120.88917 A2 120.06146 A3 118.98821 A4 121.98712 A5 117.98753 A6 118.18256 A7 121.0062 A8 113.08589 A9 113.08589 A10 110.29748 A11 119.83032 A12 120.88917 A13 110.19955 A14 110.92765 A15 112.81476 A16 119.96898 A17 115.19997 A18 115.19997 A19 110.92765 A20 110.19955 A21 112.81476 D1 179.71943 D2 -0.1916 D3 0.14164 D4 -0.08912 D5 -179.92461 D6 -179.98436 D7 30.13929 D8 149.75278 D9 -90.05396 D10 -179.87231 D11 -179.71943 D12 -69.5935 D13 51.01282 D14 170.42189 D15 -0.55565 D16 -25.19932 D17 -154.52585 D18 -51.01282 D19 69.5935 D20 -170.42189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,21) 1.1139 estimate D2E/DX2 ! ! R3 R(1,22) 1.1141 estimate D2E/DX2 ! ! R4 R(1,23) 1.1138 estimate D2E/DX2 ! ! R5 R(2,3) 1.3472 estimate D2E/DX2 ! ! R6 R(2,7) 1.3538 estimate D2E/DX2 ! ! R7 R(3,4) 1.3472 estimate D2E/DX2 ! ! R8 R(3,18) 1.381 estimate D2E/DX2 ! ! R9 R(4,5) 1.3538 estimate D2E/DX2 ! ! R10 R(4,14) 1.5144 estimate D2E/DX2 ! ! R11 R(5,6) 1.3346 estimate D2E/DX2 ! ! R12 R(5,13) 1.1027 estimate D2E/DX2 ! ! R13 R(6,7) 1.3346 estimate D2E/DX2 ! ! R14 R(6,9) 1.511 estimate D2E/DX2 ! ! R15 R(7,8) 1.1027 estimate D2E/DX2 ! ! R16 R(9,10) 1.1127 estimate D2E/DX2 ! ! R17 R(9,11) 1.1127 estimate D2E/DX2 ! ! R18 R(9,12) 1.1139 estimate D2E/DX2 ! ! R19 R(14,15) 1.1141 estimate D2E/DX2 ! ! R20 R(14,16) 1.1139 estimate D2E/DX2 ! ! R21 R(14,17) 1.1138 estimate D2E/DX2 ! ! R22 R(18,19) 1.0131 estimate D2E/DX2 ! ! R23 R(18,20) 1.0131 estimate D2E/DX2 ! ! A1 A(2,1,21) 110.9277 estimate D2E/DX2 ! ! A2 A(2,1,22) 110.1996 estimate D2E/DX2 ! ! A3 A(2,1,23) 112.8148 estimate D2E/DX2 ! ! A4 A(21,1,22) 108.8425 estimate D2E/DX2 ! ! A5 A(21,1,23) 106.5149 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.3643 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8892 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.1209 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.9882 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0615 estimate D2E/DX2 ! ! A11 A(2,3,18) 119.969 estimate D2E/DX2 ! ! A12 A(4,3,18) 119.969 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.9882 estimate D2E/DX2 ! ! A14 A(3,4,14) 120.8892 estimate D2E/DX2 ! ! A15 A(5,4,14) 120.1209 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.9871 estimate D2E/DX2 ! ! A17 A(4,5,13) 119.8303 estimate D2E/DX2 ! ! A18 A(6,5,13) 118.1826 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.9875 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.0062 estimate D2E/DX2 ! ! A21 A(7,6,9) 121.0062 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.9871 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.8303 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.1826 estimate D2E/DX2 ! ! A25 A(6,9,10) 113.0859 estimate D2E/DX2 ! ! A26 A(6,9,11) 113.0859 estimate D2E/DX2 ! ! A27 A(6,9,12) 110.2975 estimate D2E/DX2 ! ! A28 A(10,9,11) 105.3325 estimate D2E/DX2 ! ! A29 A(10,9,12) 107.3312 estimate D2E/DX2 ! ! A30 A(11,9,12) 107.3312 estimate D2E/DX2 ! ! A31 A(4,14,15) 110.1996 estimate D2E/DX2 ! ! A32 A(4,14,16) 110.9277 estimate D2E/DX2 ! ! A33 A(4,14,17) 112.8148 estimate D2E/DX2 ! ! A34 A(15,14,16) 108.8425 estimate D2E/DX2 ! ! A35 A(15,14,17) 107.3643 estimate D2E/DX2 ! ! A36 A(16,14,17) 106.5149 estimate D2E/DX2 ! ! A37 A(3,18,19) 115.2 estimate D2E/DX2 ! ! A38 A(3,18,20) 115.2 estimate D2E/DX2 ! ! A39 A(19,18,20) 109.7284 estimate D2E/DX2 ! ! D1 D(21,1,2,3) -51.0128 estimate D2E/DX2 ! ! D2 D(21,1,2,7) 128.5097 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 69.5935 estimate D2E/DX2 ! ! D4 D(22,1,2,7) -110.884 estimate D2E/DX2 ! ! D5 D(23,1,2,3) -170.4219 estimate D2E/DX2 ! ! D6 D(23,1,2,7) 9.1006 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.7194 estimate D2E/DX2 ! ! D8 D(1,2,3,18) -0.5556 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.1916 estimate D2E/DX2 ! ! D10 D(7,2,3,18) 179.9165 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -179.6732 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.3408 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.1416 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.8723 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.1916 estimate D2E/DX2 ! ! D16 D(2,3,4,14) -179.7194 estimate D2E/DX2 ! ! D17 D(18,3,4,5) -179.9165 estimate D2E/DX2 ! ! D18 D(18,3,4,14) 0.5556 estimate D2E/DX2 ! ! D19 D(2,3,18,19) -25.1993 estimate D2E/DX2 ! ! D20 D(2,3,18,20) -154.5259 estimate D2E/DX2 ! ! D21 D(4,3,18,19) 154.5259 estimate D2E/DX2 ! ! D22 D(4,3,18,20) 25.1993 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1416 estimate D2E/DX2 ! ! D24 D(3,4,5,13) -179.8723 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 179.6732 estimate D2E/DX2 ! ! D26 D(14,4,5,13) -0.3408 estimate D2E/DX2 ! ! D27 D(3,4,14,15) -69.5935 estimate D2E/DX2 ! ! D28 D(3,4,14,16) 51.0128 estimate D2E/DX2 ! ! D29 D(3,4,14,17) 170.4219 estimate D2E/DX2 ! ! D30 D(5,4,14,15) 110.884 estimate D2E/DX2 ! ! D31 D(5,4,14,16) -128.5097 estimate D2E/DX2 ! ! D32 D(5,4,14,17) -9.1006 estimate D2E/DX2 ! ! D33 D(4,5,6,7) -0.0891 estimate D2E/DX2 ! ! D34 D(4,5,6,9) -179.9844 estimate D2E/DX2 ! ! D35 D(13,5,6,7) 179.9246 estimate D2E/DX2 ! ! D36 D(13,5,6,9) 0.0294 estimate D2E/DX2 ! ! D37 D(5,6,7,2) 0.0891 estimate D2E/DX2 ! ! D38 D(5,6,7,8) -179.9246 estimate D2E/DX2 ! ! D39 D(9,6,7,2) 179.9844 estimate D2E/DX2 ! ! D40 D(9,6,7,8) -0.0294 estimate D2E/DX2 ! ! D41 D(5,6,9,10) 30.1393 estimate D2E/DX2 ! ! D42 D(5,6,9,11) 149.7528 estimate D2E/DX2 ! ! D43 D(5,6,9,12) -90.054 estimate D2E/DX2 ! ! D44 D(7,6,9,10) -149.7528 estimate D2E/DX2 ! ! D45 D(7,6,9,11) -30.1393 estimate D2E/DX2 ! ! D46 D(7,6,9,12) 90.054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 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 6 0 0.000000 0.000000 1.514450 3 6 0 1.156138 0.000000 2.206087 4 6 0 1.136683 0.005710 3.553160 5 6 0 -0.056829 0.015355 4.192041 6 6 0 -1.214356 0.016577 3.527710 7 6 0 -1.170940 0.009759 2.193815 8 1 0 -2.125455 0.012024 1.641660 9 6 0 -2.534092 0.027782 4.263498 10 1 0 -2.481600 0.547962 5.245750 11 1 0 -3.343295 0.543634 3.700247 12 1 0 -2.877114 -1.014090 4.457667 13 1 0 -0.088944 0.022254 5.294267 14 6 0 2.424960 0.012181 4.349313 15 1 0 2.946187 -0.966980 4.245610 16 1 0 3.105602 0.821009 3.998204 17 1 0 2.259730 0.187260 5.436760 18 7 0 2.362281 -0.011602 1.533634 19 1 0 2.333157 -0.409521 0.602402 20 1 0 3.140077 -0.405468 2.049662 21 1 0 0.654571 0.808697 -0.397870 22 1 0 0.364566 -0.979948 -0.384684 23 1 0 -1.012326 0.170824 -0.431870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514450 0.000000 3 C 2.490678 1.347225 0.000000 4 C 3.730553 2.334185 1.347225 0.000000 5 C 4.192454 2.678238 2.327130 1.353784 0.000000 6 C 3.730908 2.351202 2.714075 2.351202 1.334619 7 C 2.486769 1.353784 2.327130 2.678238 2.287833 8 H 2.685657 2.129293 3.329801 3.780928 3.283850 9 C 4.959819 3.738938 4.225104 3.738938 2.478325 10 H 5.828936 4.514554 4.772100 4.031236 2.696940 11 H 5.016472 4.031236 4.772100 4.514554 3.364788 12 H 5.401570 4.238949 4.729176 4.238949 3.014021 13 H 5.295060 3.780928 3.329801 2.129293 1.102715 14 C 4.979669 3.730553 2.490678 1.514450 2.486769 15 H 5.257401 4.132106 2.880795 2.167929 3.160056 16 H 5.128787 4.060524 2.772391 2.177021 3.269193 17 H 5.890654 4.530559 3.419098 2.200487 2.635398 18 N 2.816477 2.362388 1.380982 2.362388 3.594433 19 H 2.444221 2.538338 2.030982 3.211065 4.333366 20 H 3.771684 3.211065 2.030982 2.538338 3.871316 21 H 1.113891 2.177021 2.772391 4.060524 4.711980 22 H 1.114086 2.167929 2.880795 4.132106 4.702617 23 H 1.113775 2.200487 3.419098 4.530559 4.724161 6 7 8 9 10 6 C 0.000000 7 C 1.334619 0.000000 8 H 2.094590 1.102715 0.000000 9 C 1.511030 2.478325 2.653538 0.000000 10 H 2.199986 3.364788 3.661084 1.112727 0.000000 11 H 2.199986 2.696940 2.450209 1.112727 1.769496 12 H 2.166070 3.014021 3.089951 1.113941 1.793743 13 H 2.094590 3.283850 4.181987 2.653538 2.450209 14 C 3.730908 4.192454 5.295060 4.959819 5.016472 15 H 4.335076 4.702617 5.784510 5.569859 5.723303 16 H 4.419334 4.711980 5.794111 5.701381 5.731296 17 H 3.967730 4.724161 5.802012 4.937885 4.758865 18 N 4.095054 3.594433 4.489099 5.606084 6.128303 19 H 4.617774 3.871316 4.597497 6.106142 6.757169 20 H 4.617774 4.333366 5.297792 6.106142 6.536609 21 H 4.419334 3.269193 3.538773 5.701381 6.461733 22 H 4.335076 3.160056 3.360102 5.569859 6.491298 23 H 3.967730 2.635398 2.358771 4.937885 5.876765 11 12 13 14 15 11 H 0.000000 12 H 1.793743 0.000000 13 H 3.661084 3.089951 0.000000 14 C 5.828936 5.401570 2.685657 0.000000 15 H 6.491298 5.827351 3.360102 1.114086 0.000000 16 H 6.461733 6.274678 3.538773 1.113891 1.812051 17 H 5.876765 5.365541 2.358771 1.113775 1.795086 18 N 6.128303 6.083274 4.489099 2.816477 2.934025 19 H 6.536609 6.509647 5.297792 3.771684 3.736245 20 H 6.757169 6.509647 4.597497 2.444221 2.274879 21 H 5.731296 6.274678 5.794111 5.128787 5.474161 22 H 5.723303 5.827351 5.784510 5.257401 5.301372 23 H 4.758865 5.365541 5.802012 5.890654 6.232434 16 17 18 19 20 16 H 0.000000 17 H 1.785100 0.000000 18 N 2.705526 3.909534 0.000000 19 H 3.693555 4.871608 1.013105 0.000000 20 H 2.302662 3.549475 1.013105 1.657015 0.000000 21 H 5.033207 6.083225 2.705526 2.302662 3.693555 22 H 5.474161 6.232434 2.934025 2.274879 3.736245 23 H 6.083225 6.719184 3.909534 3.549475 4.871608 21 22 23 21 H 0.000000 22 H 1.812051 0.000000 23 H 1.785100 1.795086 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017024 -1.111784 2.489834 2 6 0 -0.008503 -0.374329 1.167093 3 6 0 -0.010471 -1.047313 0.000000 4 6 0 -0.008503 -0.374329 -1.167093 5 6 0 -0.008503 0.979257 -1.143917 6 6 0 -0.007596 1.666760 0.000000 7 6 0 -0.008503 0.979257 1.143917 8 1 0 -0.009036 1.544080 2.090994 9 6 0 -0.007970 3.177790 0.000000 10 1 0 -0.522874 3.613975 -0.884748 11 1 0 -0.522874 3.613975 0.884748 12 1 0 1.036704 3.564469 0.000000 13 1 0 -0.009036 1.544080 -2.090994 14 6 0 -0.017024 -1.111784 -2.489834 15 1 0 0.958883 -1.624541 -2.650686 16 1 0 -0.831255 -1.871433 -2.516604 17 1 0 -0.185142 -0.436689 -3.359592 18 7 0 -0.008768 -2.428294 0.000000 19 1 0 0.384048 -2.859168 0.828508 20 1 0 0.384048 -2.859168 -0.828508 21 1 0 -0.831255 -1.871433 2.516604 22 1 0 0.958883 -1.624541 2.650686 23 1 0 -0.185142 -0.436689 3.359592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8076374 1.3135989 0.7729749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A' symmetry. There are 156 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 150 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 524.9025674545 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.31D-06 NBF= 198 150 NBsUse= 346 1.00D-06 EigRej= 8.66D-07 NBFU= 197 149 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.658424027 A.U. after 14 cycles NFock= 14 Conv=0.60D-09 -V/T= 2.0031 ********************************************************************** 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') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (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 -- -14.31363 -10.18591 -10.17240 -10.17240 -10.16226 Alpha occ. eigenvalues -- -10.15773 -10.15770 -10.14840 -10.14611 -10.14594 Alpha occ. eigenvalues -- -0.93255 -0.86082 -0.78581 -0.76846 -0.70105 Alpha occ. eigenvalues -- -0.67992 -0.67122 -0.59034 -0.57100 -0.52277 Alpha occ. eigenvalues -- -0.51638 -0.44730 -0.44397 -0.43435 -0.41589 Alpha occ. eigenvalues -- -0.41580 -0.40870 -0.39984 -0.39497 -0.37963 Alpha occ. eigenvalues -- -0.36602 -0.36017 -0.33658 -0.33013 -0.30930 Alpha occ. eigenvalues -- -0.24081 -0.20455 Alpha virt. eigenvalues -- -0.00574 0.00305 0.01286 0.01447 0.01942 Alpha virt. eigenvalues -- 0.03279 0.03526 0.04263 0.04934 0.05884 Alpha virt. eigenvalues -- 0.06097 0.06393 0.06667 0.07856 0.07981 Alpha virt. eigenvalues -- 0.09211 0.09974 0.10477 0.10693 0.11657 Alpha virt. eigenvalues -- 0.12316 0.13136 0.13976 0.14266 0.14783 Alpha virt. eigenvalues -- 0.15772 0.16244 0.16690 0.16882 0.17241 Alpha virt. eigenvalues -- 0.17381 0.18835 0.18997 0.19383 0.19485 Alpha virt. eigenvalues -- 0.20702 0.20832 0.21580 0.21658 0.22552 Alpha virt. eigenvalues -- 0.22933 0.22956 0.23681 0.24333 0.24781 Alpha virt. eigenvalues -- 0.24972 0.26162 0.26202 0.27470 0.27952 Alpha virt. eigenvalues -- 0.28759 0.29460 0.30472 0.31575 0.32310 Alpha virt. eigenvalues -- 0.32981 0.34125 0.35700 0.37783 0.38993 Alpha virt. eigenvalues -- 0.39911 0.40139 0.41027 0.42698 0.44862 Alpha virt. eigenvalues -- 0.45952 0.46541 0.46874 0.50272 0.51420 Alpha virt. eigenvalues -- 0.51616 0.52792 0.53726 0.54678 0.54719 Alpha virt. eigenvalues -- 0.56352 0.56416 0.57192 0.58180 0.58237 Alpha virt. eigenvalues -- 0.59773 0.60659 0.62114 0.62132 0.62698 Alpha virt. eigenvalues -- 0.62828 0.63799 0.64203 0.65315 0.66460 Alpha virt. eigenvalues -- 0.66828 0.66861 0.67445 0.67896 0.70440 Alpha virt. eigenvalues -- 0.72007 0.72455 0.73102 0.73745 0.74318 Alpha virt. eigenvalues -- 0.74582 0.75628 0.75811 0.79375 0.79392 Alpha virt. eigenvalues -- 0.82880 0.83823 0.84238 0.86343 0.86382 Alpha virt. eigenvalues -- 0.87832 0.88982 0.89346 0.90041 0.90869 Alpha virt. eigenvalues -- 0.91422 0.94933 0.96939 0.97503 0.98613 Alpha virt. eigenvalues -- 0.99605 1.00895 1.02733 1.03085 1.05057 Alpha virt. eigenvalues -- 1.08793 1.09850 1.11973 1.12619 1.15548 Alpha virt. eigenvalues -- 1.15583 1.16302 1.17402 1.21459 1.22663 Alpha virt. eigenvalues -- 1.22767 1.23906 1.25184 1.26554 1.29294 Alpha virt. eigenvalues -- 1.30773 1.32223 1.35701 1.36167 1.37796 Alpha virt. eigenvalues -- 1.38899 1.38956 1.41897 1.42525 1.43630 Alpha virt. eigenvalues -- 1.44076 1.46556 1.48152 1.48895 1.49266 Alpha virt. eigenvalues -- 1.51071 1.57512 1.61975 1.63841 1.64583 Alpha virt. eigenvalues -- 1.65792 1.69239 1.73635 1.75270 1.76131 Alpha virt. eigenvalues -- 1.79304 1.80571 1.83106 1.84068 1.85262 Alpha virt. eigenvalues -- 1.87879 1.89854 1.90267 1.94521 1.95218 Alpha virt. eigenvalues -- 1.96185 1.97854 1.98899 2.00559 2.02419 Alpha virt. eigenvalues -- 2.05317 2.13577 2.17328 2.17755 2.19956 Alpha virt. eigenvalues -- 2.20765 2.21796 2.25265 2.27700 2.31915 Alpha virt. eigenvalues -- 2.32532 2.33177 2.33355 2.33549 2.34442 Alpha virt. eigenvalues -- 2.36095 2.36364 2.38807 2.39320 2.43664 Alpha virt. eigenvalues -- 2.47490 2.57669 2.59712 2.63846 2.64760 Alpha virt. eigenvalues -- 2.64892 2.65242 2.69928 2.72495 2.73111 Alpha virt. eigenvalues -- 2.74936 2.77589 2.77828 2.79257 2.82301 Alpha virt. eigenvalues -- 2.82622 2.86096 2.90276 2.92406 2.94558 Alpha virt. eigenvalues -- 2.97270 2.97488 2.98918 3.05521 3.10152 Alpha virt. eigenvalues -- 3.11317 3.17897 3.18819 3.20120 3.22056 Alpha virt. eigenvalues -- 3.22794 3.23146 3.25138 3.27232 3.28728 Alpha virt. eigenvalues -- 3.30127 3.30687 3.32399 3.33210 3.37465 Alpha virt. eigenvalues -- 3.39718 3.40401 3.44031 3.46690 3.47093 Alpha virt. eigenvalues -- 3.48534 3.49735 3.51941 3.52674 3.54025 Alpha virt. eigenvalues -- 3.55058 3.57144 3.58527 3.59528 3.62834 Alpha virt. eigenvalues -- 3.64668 3.69580 3.72483 3.74470 3.74738 Alpha virt. eigenvalues -- 3.75350 3.75768 3.77479 3.79886 3.83318 Alpha virt. eigenvalues -- 3.83712 3.83849 3.94178 3.95806 3.96191 Alpha virt. eigenvalues -- 4.00740 4.02576 4.07159 4.12056 4.12730 Alpha virt. eigenvalues -- 4.14654 4.18231 4.18467 4.19193 4.19694 Alpha virt. eigenvalues -- 4.19821 4.22828 4.26987 4.29715 4.35020 Alpha virt. eigenvalues -- 4.35768 4.53029 4.68355 4.78485 4.93799 Alpha virt. eigenvalues -- 4.94501 5.01207 5.04578 5.08731 5.13108 Alpha virt. eigenvalues -- 5.15871 5.38457 5.48748 5.55956 23.62993 Alpha virt. eigenvalues -- 23.96732 23.97343 24.04659 24.25228 24.27452 Alpha virt. eigenvalues -- 24.33014 24.34149 24.42050 35.77693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.635666 0.051114 -0.493662 0.020580 0.070898 -0.079682 2 C 0.051114 6.048267 -0.875567 -0.107215 0.495583 -0.448334 3 C -0.493662 -0.875567 13.404090 -0.875567 -2.787977 1.427518 4 C 0.020580 -0.107215 -0.875567 6.048267 0.513876 -0.448334 5 C 0.070898 0.495583 -2.787977 0.513876 6.856702 -0.093318 6 C -0.079682 -0.448334 1.427518 -0.448334 -0.093318 6.227855 7 C 0.202180 0.513876 -2.787977 0.495583 0.652596 -0.093318 8 H -0.003764 -0.062403 0.004657 -0.002043 0.031406 -0.005849 9 C -0.057726 0.022285 0.351019 0.022285 -0.278358 -0.472625 10 H -0.000043 -0.001580 0.007818 0.019481 0.030034 -0.125321 11 H -0.001024 0.019481 0.007818 -0.001580 -0.020973 -0.125321 12 H 0.000169 -0.005164 -0.000381 -0.005164 -0.024183 0.032702 13 H -0.000414 -0.002043 0.004657 -0.062403 0.370295 -0.005849 14 C -0.034043 0.020580 -0.493662 0.051114 0.202180 -0.079682 15 H -0.000732 0.001567 -0.018621 -0.037758 0.006155 0.002897 16 H -0.000612 -0.003395 -0.157353 0.014850 0.040809 -0.011642 17 H 0.001000 0.003133 0.033017 -0.094856 0.000293 0.022194 18 N 0.005481 0.035904 -0.275958 0.035904 0.091591 -0.018713 19 H -0.027186 -0.038388 0.038947 0.012421 -0.009611 0.007874 20 H 0.009191 0.012421 0.038947 -0.038388 -0.007985 0.007874 21 H 0.460528 0.014850 -0.157353 -0.003395 0.012084 -0.011642 22 H 0.388320 -0.037758 -0.018621 0.001567 0.003628 0.002897 23 H 0.409835 -0.094856 0.033017 0.003133 -0.004986 0.022194 7 8 9 10 11 12 1 C 0.202180 -0.003764 -0.057726 -0.000043 -0.001024 0.000169 2 C 0.513876 -0.062403 0.022285 -0.001580 0.019481 -0.005164 3 C -2.787977 0.004657 0.351019 0.007818 0.007818 -0.000381 4 C 0.495583 -0.002043 0.022285 0.019481 -0.001580 -0.005164 5 C 0.652596 0.031406 -0.278358 0.030034 -0.020973 -0.024183 6 C -0.093318 -0.005849 -0.472625 -0.125321 -0.125321 0.032702 7 C 6.856702 0.370295 -0.278358 -0.020973 0.030034 -0.024183 8 H 0.370295 0.612777 -0.013463 0.000013 0.003569 0.000996 9 C -0.278358 -0.013463 5.960649 0.455641 0.455641 0.376392 10 H -0.020973 0.000013 0.455641 0.575945 -0.028707 -0.033369 11 H 0.030034 0.003569 0.455641 -0.028707 0.575945 -0.033369 12 H -0.024183 0.000996 0.376392 -0.033369 -0.033369 0.580390 13 H 0.031406 -0.000649 -0.013463 0.003569 0.000013 0.000996 14 C 0.070898 -0.000414 -0.057726 -0.001024 -0.000043 0.000169 15 H 0.003628 -0.000003 0.002206 0.000007 0.000000 -0.000007 16 H 0.012084 -0.000003 -0.001979 -0.000004 -0.000001 0.000001 17 H -0.004986 0.000000 -0.000968 -0.000027 0.000001 0.000005 18 N 0.091591 -0.001162 0.013405 0.000011 0.000011 -0.000105 19 H -0.007985 -0.000070 0.000623 0.000000 0.000001 -0.000001 20 H -0.009611 0.000046 0.000623 0.000001 0.000000 -0.000001 21 H 0.040809 0.000239 -0.001979 -0.000001 -0.000004 0.000001 22 H 0.006155 0.000405 0.002206 0.000000 0.000007 -0.000007 23 H 0.000293 0.004710 -0.000968 0.000001 -0.000027 0.000005 13 14 15 16 17 18 1 C -0.000414 -0.034043 -0.000732 -0.000612 0.001000 0.005481 2 C -0.002043 0.020580 0.001567 -0.003395 0.003133 0.035904 3 C 0.004657 -0.493662 -0.018621 -0.157353 0.033017 -0.275958 4 C -0.062403 0.051114 -0.037758 0.014850 -0.094856 0.035904 5 C 0.370295 0.202180 0.006155 0.040809 0.000293 0.091591 6 C -0.005849 -0.079682 0.002897 -0.011642 0.022194 -0.018713 7 C 0.031406 0.070898 0.003628 0.012084 -0.004986 0.091591 8 H -0.000649 -0.000414 -0.000003 -0.000003 0.000000 -0.001162 9 C -0.013463 -0.057726 0.002206 -0.001979 -0.000968 0.013405 10 H 0.003569 -0.001024 0.000007 -0.000004 -0.000027 0.000011 11 H 0.000013 -0.000043 0.000000 -0.000001 0.000001 0.000011 12 H 0.000996 0.000169 -0.000007 0.000001 0.000005 -0.000105 13 H 0.612777 -0.003764 0.000405 0.000239 0.004710 -0.001162 14 C -0.003764 5.635666 0.388320 0.460528 0.409835 0.005481 15 H 0.000405 0.388320 0.590533 -0.043150 -0.024843 -0.004529 16 H 0.000239 0.460528 -0.043150 0.559087 -0.022234 0.015726 17 H 0.004710 0.409835 -0.024843 -0.022234 0.550781 -0.000610 18 N -0.001162 0.005481 -0.004529 0.015726 -0.000610 6.827879 19 H 0.000046 0.009191 0.000109 0.000264 -0.000039 0.360496 20 H -0.000070 -0.027186 0.005990 -0.006013 0.000026 0.360496 21 H -0.000003 -0.000612 0.000000 -0.000004 0.000003 0.015726 22 H -0.000003 -0.000732 -0.000011 0.000000 -0.000001 -0.004529 23 H 0.000000 0.001000 -0.000001 0.000003 -0.000001 -0.000610 19 20 21 22 23 1 C -0.027186 0.009191 0.460528 0.388320 0.409835 2 C -0.038388 0.012421 0.014850 -0.037758 -0.094856 3 C 0.038947 0.038947 -0.157353 -0.018621 0.033017 4 C 0.012421 -0.038388 -0.003395 0.001567 0.003133 5 C -0.009611 -0.007985 0.012084 0.003628 -0.004986 6 C 0.007874 0.007874 -0.011642 0.002897 0.022194 7 C -0.007985 -0.009611 0.040809 0.006155 0.000293 8 H -0.000070 0.000046 0.000239 0.000405 0.004710 9 C 0.000623 0.000623 -0.001979 0.002206 -0.000968 10 H 0.000000 0.000001 -0.000001 0.000000 0.000001 11 H 0.000001 0.000000 -0.000004 0.000007 -0.000027 12 H -0.000001 -0.000001 0.000001 -0.000007 0.000005 13 H 0.000046 -0.000070 -0.000003 -0.000003 0.000000 14 C 0.009191 -0.027186 -0.000612 -0.000732 0.001000 15 H 0.000109 0.005990 0.000000 -0.000011 -0.000001 16 H 0.000264 -0.006013 -0.000004 0.000000 0.000003 17 H -0.000039 0.000026 0.000003 -0.000001 -0.000001 18 N 0.360496 0.360496 0.015726 -0.004529 -0.000610 19 H 0.470223 -0.036027 -0.006013 0.005990 0.000026 20 H -0.036027 0.470223 0.000264 0.000109 -0.000039 21 H -0.006013 0.000264 0.559087 -0.043150 -0.022234 22 H 0.005990 0.000109 -0.043150 0.590533 -0.024843 23 H 0.000026 -0.000039 -0.022234 -0.024843 0.550781 Mulliken charges: 1 1 C -0.556074 2 C 0.437644 3 C -0.408807 4 C 0.437644 5 C -0.150741 6 C 0.265626 7 C -0.150741 8 H 0.060710 9 C -0.485361 10 H 0.118527 11 H 0.118527 12 H 0.134106 13 H 0.060710 14 C -0.556074 15 H 0.127839 16 H 0.142798 17 H 0.123566 18 N -0.552323 19 H 0.219111 20 H 0.219111 21 H 0.142798 22 H 0.127839 23 H 0.123566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.161872 2 C 0.437644 3 C -0.408807 4 C 0.437644 5 C -0.090031 6 C 0.265626 7 C -0.090031 9 C -0.114200 14 C -0.161872 18 N -0.114101 Electronic spatial extent (au): = 1556.8518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9700 Y= -0.9784 Z= 0.0000 Tot= 1.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.8653 YY= -57.8346 ZZ= -57.8431 XY= -3.4883 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6843 YY= 2.3464 ZZ= 2.3379 XY= -3.4883 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6986 YYY= -15.8755 ZZZ= 0.0000 XYY= 9.9141 XXY= -2.5462 XXZ= 0.0000 XZZ= -1.0602 YZZ= -3.0235 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.8611 YYYY= -1155.0632 ZZZZ= -896.3326 XXXY= 3.9859 XXXZ= 0.0000 YYYX= -32.5747 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -216.0350 XXZZ= -170.6556 YYZZ= -334.3808 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.7673 N-N= 5.249025674545D+02 E-N=-1.991632793871D+03 KE= 4.044246606459D+02 Symmetry A' KE= 2.796039776769D+02 Symmetry A" KE= 1.248206829690D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084700 0.001668105 -0.009775266 2 6 -0.022875022 0.003028085 -0.053460965 3 6 0.034941179 -0.007434784 -0.019460638 4 6 0.033443941 0.003310984 0.047550509 5 6 0.013966192 0.000654620 0.059485002 6 6 -0.056138615 0.004493758 0.031287508 7 6 -0.043260618 0.000367161 -0.043154752 8 1 0.009908517 0.000537862 0.002105428 9 6 -0.015413065 -0.000870977 0.008595996 10 1 0.002842315 -0.007154811 -0.010196949 11 1 0.010185399 -0.007117926 0.002973318 12 1 0.001537288 0.011090535 -0.000888176 13 1 0.003416790 0.000505253 -0.009537877 14 6 0.008266893 0.001710056 0.005203822 15 1 -0.001376847 0.010707588 0.001864682 16 1 -0.005167387 -0.010470306 0.003300873 17 1 -0.000903612 -0.003682349 -0.014563524 18 7 0.025388559 -0.002744608 -0.014147708 19 1 -0.000385363 0.002399446 0.002551835 20 1 -0.002379043 0.002389432 -0.001023952 21 1 -0.005499545 -0.010471975 0.002705128 22 1 -0.002335544 0.010702772 0.000145200 23 1 0.011922288 -0.003617922 0.008440506 ------------------------------------------------------------------- Cartesian Forces: Max 0.059485002 RMS 0.018291657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063193275 RMS 0.014175012 Search for a local minimum. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.00575 0.00620 0.01818 0.01912 Eigenvalues --- 0.01943 0.01990 0.02528 0.02752 0.02767 Eigenvalues --- 0.02817 0.02839 0.02921 0.04655 0.06802 Eigenvalues --- 0.06972 0.06972 0.07036 0.07152 0.07152 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.23453 0.23490 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.30907 0.30907 0.31247 0.32171 0.32171 Eigenvalues --- 0.32186 0.32191 0.32191 0.32204 0.32204 Eigenvalues --- 0.32313 0.32313 0.33384 0.33384 0.45457 Eigenvalues --- 0.45457 0.48876 0.48923 0.50758 0.54225 Eigenvalues --- 0.55364 0.57294 0.57954 RFO step: Lambda=-3.89948628D-02 EMin= 5.74802579D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04671234 RMS(Int)= 0.00028999 Iteration 2 RMS(Cart)= 0.00031973 RMS(Int)= 0.00006003 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006003 ClnCor: largest displacement from symmetrization is 1.33D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86190 -0.00152 0.00000 -0.00435 -0.00435 2.85754 R2 2.10495 -0.01180 0.00000 -0.03270 -0.03270 2.07225 R3 2.10532 -0.01023 0.00000 -0.02836 -0.02836 2.07696 R4 2.10473 -0.01466 0.00000 -0.04062 -0.04062 2.06411 R5 2.54589 0.06197 0.00000 0.10378 0.10380 2.64969 R6 2.55828 0.04180 0.00000 0.07192 0.07192 2.63020 R7 2.54589 0.06197 0.00000 0.10378 0.10380 2.64969 R8 2.60968 0.02589 0.00000 0.04901 0.04901 2.65869 R9 2.55828 0.04180 0.00000 0.07192 0.07192 2.63020 R10 2.86190 -0.00152 0.00000 -0.00435 -0.00435 2.85754 R11 2.52206 0.06319 0.00000 0.10171 0.10169 2.62376 R12 2.08383 -0.00963 0.00000 -0.02583 -0.02583 2.05800 R13 2.52206 0.06319 0.00000 0.10171 0.10169 2.62376 R14 2.85543 0.00095 0.00000 0.00269 0.00269 2.85813 R15 2.08383 -0.00963 0.00000 -0.02583 -0.02583 2.05800 R16 2.10275 -0.01221 0.00000 -0.03372 -0.03372 2.06903 R17 2.10275 -0.01221 0.00000 -0.03372 -0.03372 2.06903 R18 2.10504 -0.01100 0.00000 -0.03049 -0.03049 2.07456 R19 2.10532 -0.01023 0.00000 -0.02836 -0.02836 2.07696 R20 2.10495 -0.01180 0.00000 -0.03270 -0.03270 2.07225 R21 2.10473 -0.01466 0.00000 -0.04062 -0.04062 2.06411 R22 1.91449 -0.00328 0.00000 -0.00664 -0.00664 1.90785 R23 1.91449 -0.00328 0.00000 -0.00664 -0.00664 1.90785 A1 1.93605 0.00239 0.00000 0.01272 0.01268 1.94874 A2 1.92334 0.00525 0.00000 0.02570 0.02570 1.94905 A3 1.96899 -0.00546 0.00000 -0.02746 -0.02732 1.94167 A4 1.89966 -0.00401 0.00000 -0.02014 -0.02029 1.87937 A5 1.85904 0.00198 0.00000 0.01119 0.01128 1.87032 A6 1.87386 -0.00042 0.00000 -0.00338 -0.00322 1.87065 A7 2.10991 -0.00198 0.00000 -0.00644 -0.00646 2.10345 A8 2.09651 0.00067 0.00000 0.00272 0.00271 2.09921 A9 2.07674 0.00131 0.00000 0.00374 0.00377 2.08050 A10 2.09547 -0.00174 0.00000 -0.00747 -0.00752 2.08795 A11 2.09385 0.00087 0.00000 0.00379 0.00367 2.09752 A12 2.09385 0.00087 0.00000 0.00379 0.00367 2.09752 A13 2.07674 0.00131 0.00000 0.00374 0.00377 2.08050 A14 2.10991 -0.00198 0.00000 -0.00644 -0.00646 2.10345 A15 2.09651 0.00067 0.00000 0.00272 0.00271 2.09921 A16 2.12908 0.00048 0.00000 0.00253 0.00252 2.13160 A17 2.09143 -0.00351 0.00000 -0.01768 -0.01767 2.07376 A18 2.06267 0.00303 0.00000 0.01515 0.01515 2.07783 A19 2.05927 -0.00183 0.00000 -0.00505 -0.00508 2.05419 A20 2.11196 0.00092 0.00000 0.00253 0.00254 2.11449 A21 2.11196 0.00092 0.00000 0.00253 0.00254 2.11449 A22 2.12908 0.00048 0.00000 0.00253 0.00252 2.13160 A23 2.09143 -0.00351 0.00000 -0.01768 -0.01767 2.07376 A24 2.06267 0.00303 0.00000 0.01515 0.01515 2.07783 A25 1.97372 -0.00384 0.00000 -0.01893 -0.01894 1.95478 A26 1.97372 -0.00384 0.00000 -0.01893 -0.01894 1.95478 A27 1.92505 0.00421 0.00000 0.02040 0.02050 1.94555 A28 1.83840 0.00470 0.00000 0.02491 0.02480 1.86320 A29 1.87328 -0.00050 0.00000 -0.00321 -0.00312 1.87016 A30 1.87328 -0.00050 0.00000 -0.00321 -0.00312 1.87016 A31 1.92334 0.00525 0.00000 0.02570 0.02570 1.94905 A32 1.93605 0.00239 0.00000 0.01272 0.01268 1.94874 A33 1.96899 -0.00546 0.00000 -0.02746 -0.02732 1.94167 A34 1.89966 -0.00401 0.00000 -0.02014 -0.02029 1.87937 A35 1.87386 -0.00042 0.00000 -0.00338 -0.00322 1.87065 A36 1.85904 0.00198 0.00000 0.01119 0.01128 1.87032 A37 2.01062 0.00016 0.00000 0.00335 0.00331 2.01393 A38 2.01062 0.00016 0.00000 0.00335 0.00331 2.01393 A39 1.91512 0.00088 0.00000 0.00825 0.00819 1.92331 D1 -0.89034 -0.00017 0.00000 -0.00560 -0.00569 -0.89603 D2 2.24292 -0.00002 0.00000 -0.00306 -0.00316 2.23975 D3 1.21464 -0.00016 0.00000 -0.00553 -0.00541 1.20923 D4 -1.93529 -0.00002 0.00000 -0.00300 -0.00287 -1.93817 D5 -2.97442 -0.00067 0.00000 -0.01023 -0.01026 -2.98468 D6 0.15884 -0.00053 0.00000 -0.00770 -0.00773 0.15111 D7 3.13670 -0.00041 0.00000 -0.00636 -0.00633 3.13036 D8 -0.00970 0.00126 0.00000 0.01959 0.01956 0.00986 D9 0.00334 -0.00056 0.00000 -0.00886 -0.00883 -0.00549 D10 3.14014 0.00112 0.00000 0.01708 0.01706 -3.12599 D11 -3.13589 -0.00005 0.00000 -0.00078 -0.00079 -3.13668 D12 0.00595 -0.00005 0.00000 -0.00086 -0.00087 0.00508 D13 -0.00247 0.00007 0.00000 0.00166 0.00166 -0.00081 D14 3.13936 0.00008 0.00000 0.00158 0.00158 3.14095 D15 -0.00334 0.00056 0.00000 0.00886 0.00883 0.00549 D16 -3.13670 0.00041 0.00000 0.00636 0.00633 -3.13036 D17 -3.14014 -0.00112 0.00000 -0.01708 -0.01706 3.12599 D18 0.00970 -0.00126 0.00000 -0.01959 -0.01956 -0.00986 D19 -0.43981 -0.00002 0.00000 -0.00349 -0.00352 -0.44333 D20 -2.69698 -0.00164 0.00000 -0.02240 -0.02248 -2.71946 D21 2.69698 0.00164 0.00000 0.02240 0.02248 2.71946 D22 0.43981 0.00002 0.00000 0.00349 0.00352 0.44333 D23 0.00247 -0.00007 0.00000 -0.00166 -0.00166 0.00081 D24 -3.13936 -0.00008 0.00000 -0.00158 -0.00158 -3.14095 D25 3.13589 0.00005 0.00000 0.00078 0.00079 3.13668 D26 -0.00595 0.00005 0.00000 0.00086 0.00087 -0.00508 D27 -1.21464 0.00016 0.00000 0.00553 0.00541 -1.20923 D28 0.89034 0.00017 0.00000 0.00560 0.00569 0.89603 D29 2.97442 0.00067 0.00000 0.01023 0.01026 2.98468 D30 1.93529 0.00002 0.00000 0.00300 0.00287 1.93817 D31 -2.24292 0.00002 0.00000 0.00306 0.00316 -2.23975 D32 -0.15884 0.00053 0.00000 0.00770 0.00773 -0.15111 D33 -0.00156 -0.00039 0.00000 -0.00534 -0.00535 -0.00690 D34 -3.14132 -0.00071 0.00000 -0.01075 -0.01075 3.13112 D35 3.14028 -0.00038 0.00000 -0.00542 -0.00542 3.13486 D36 0.00051 -0.00071 0.00000 -0.01083 -0.01082 -0.01031 D37 0.00156 0.00039 0.00000 0.00534 0.00535 0.00690 D38 -3.14028 0.00038 0.00000 0.00542 0.00542 -3.13486 D39 3.14132 0.00071 0.00000 0.01075 0.01075 -3.13112 D40 -0.00051 0.00071 0.00000 0.01083 0.01082 0.01031 D41 0.52603 -0.00010 0.00000 0.00032 0.00025 0.52628 D42 2.61368 0.00043 0.00000 0.00524 0.00533 2.61901 D43 -1.57174 0.00017 0.00000 0.00278 0.00279 -1.56895 D44 -2.61368 -0.00043 0.00000 -0.00524 -0.00533 -2.61901 D45 -0.52603 0.00010 0.00000 -0.00032 -0.00025 -0.52628 D46 1.57174 -0.00017 0.00000 -0.00278 -0.00279 1.56895 Item Value Threshold Converged? Maximum Force 0.063193 0.000450 NO RMS Force 0.014175 0.000300 NO Maximum Displacement 0.119709 0.001800 NO RMS Displacement 0.046627 0.001200 NO Predicted change in Energy=-2.101696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009826 -0.005075 -0.041340 2 6 0 -0.013981 -0.003672 1.470800 3 6 0 1.191918 -0.012906 2.186174 4 6 0 1.166473 0.002257 3.588016 5 6 0 -0.060531 0.019612 4.244818 6 6 0 -1.266480 0.021493 3.556758 7 6 0 -1.217791 0.013798 2.169201 8 1 0 -2.150633 0.021507 1.607266 9 6 0 -2.587481 0.026951 4.293267 10 1 0 -2.516809 0.538884 5.258511 11 1 0 -3.372639 0.534585 3.723529 12 1 0 -2.940461 -0.993207 4.492928 13 1 0 -0.072945 0.031944 5.333724 14 6 0 2.454972 0.007306 4.379426 15 1 0 2.987349 -0.950454 4.294292 16 1 0 3.135152 0.797716 4.040141 17 1 0 2.266465 0.178345 5.441636 18 7 0 2.420740 -0.011602 1.501041 19 1 0 2.396373 -0.395707 0.567689 20 1 0 3.202806 -0.391656 2.014076 21 1 0 0.634487 0.785155 -0.444954 22 1 0 0.344754 -0.963728 -0.445362 23 1 0 -1.012911 0.161872 -0.440124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512146 0.000000 3 C 2.531021 1.402155 0.000000 4 C 3.815227 2.424070 1.402155 0.000000 5 C 4.286529 2.774507 2.409917 1.391843 0.000000 6 C 3.811324 2.433230 2.814854 2.433230 1.388432 7 C 2.519132 1.391843 2.409917 2.774507 2.376442 8 H 2.702158 2.141153 3.392486 3.863539 3.365295 9 C 5.043228 3.819707 4.327273 3.819707 2.527426 10 H 5.888062 4.572228 4.847513 4.079839 2.707494 11 H 5.076808 4.079839 4.847513 4.572228 3.392197 12 H 5.488590 4.321658 4.833080 4.321658 3.062901 13 H 5.375562 3.863539 3.392486 2.141153 1.089047 14 C 5.061478 3.815227 2.531021 1.512146 2.519132 15 H 5.354859 4.228060 2.923480 2.173034 3.198913 16 H 5.214773 4.142558 2.805435 2.170915 3.295410 17 H 5.939543 4.582696 3.433549 2.162613 2.621541 18 N 2.878651 2.434922 1.406916 2.434922 3.699458 19 H 2.512629 2.603672 2.053471 3.285332 4.441862 20 H 3.833430 3.285332 2.053471 2.603672 3.974257 21 H 1.096589 2.170915 2.805435 4.142558 4.802402 22 H 1.099081 2.173034 2.923480 4.228060 4.809263 23 H 1.092282 2.162613 3.433549 4.582696 4.782881 6 7 8 9 10 6 C 0.000000 7 C 1.388432 0.000000 8 H 2.140618 1.089047 0.000000 9 C 1.512455 2.527426 2.721299 0.000000 10 H 2.174162 3.392197 3.705854 1.094882 0.000000 11 H 2.174162 2.707494 2.497022 1.094882 1.757451 12 H 2.169849 3.062901 3.159196 1.097808 1.764342 13 H 2.140618 3.365295 4.266543 2.721299 2.497022 14 C 3.811324 4.286529 5.375562 5.043228 5.076808 15 H 4.425348 4.809263 5.879088 5.659864 5.783045 16 H 4.495615 4.802402 5.870341 5.779852 5.787580 17 H 4.007377 4.782881 5.851303 4.990238 4.800337 18 N 4.221689 3.699458 4.572726 5.734134 6.229045 19 H 4.746059 3.974257 4.682953 6.236776 6.856867 20 H 4.746059 4.441862 5.384748 6.236776 6.641255 21 H 4.495615 3.295410 3.542831 5.779852 6.520799 22 H 4.425348 3.198913 3.378006 5.659864 6.555956 23 H 4.007377 2.621541 2.346470 4.990238 5.905785 11 12 13 14 15 11 H 0.000000 12 H 1.764342 0.000000 13 H 3.705854 3.159196 0.000000 14 C 5.888062 5.488590 2.702158 0.000000 15 H 6.555956 5.931292 3.378006 1.099081 0.000000 16 H 6.520799 6.350237 3.542831 1.096589 1.772721 17 H 5.905785 5.420763 2.346470 1.092282 1.763592 18 N 6.229045 6.217509 4.572726 2.878651 3.000791 19 H 6.641255 6.651790 5.384748 3.833430 3.813734 20 H 6.856867 6.651790 4.682953 2.512629 2.357554 21 H 5.787580 6.350237 5.870341 5.214773 5.568550 22 H 5.783045 5.931292 5.879088 5.354859 5.426584 23 H 4.800337 5.420763 5.851303 5.939543 6.297146 16 17 18 19 20 16 H 0.000000 17 H 1.761370 0.000000 18 N 2.759060 3.948186 0.000000 19 H 3.745394 4.909355 1.009592 0.000000 20 H 2.350346 3.598583 1.009592 1.656015 0.000000 21 H 5.135130 6.138689 2.759060 2.350346 3.745394 22 H 5.568550 6.297146 3.000791 2.357554 3.813734 23 H 6.138689 6.734217 3.948186 3.598583 4.909355 21 22 23 21 H 0.000000 22 H 1.772721 0.000000 23 H 1.761370 1.763592 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002499 -1.124532 2.530739 2 6 0 -0.002499 -0.384529 1.212035 3 6 0 0.011436 -1.089380 0.000000 4 6 0 -0.002499 -0.384529 -1.212035 5 6 0 -0.023340 1.006955 -1.188221 6 6 0 -0.029898 1.725170 0.000000 7 6 0 -0.023340 1.006955 1.188221 8 1 0 -0.034694 1.548040 2.133271 9 6 0 -0.039082 3.237597 0.000000 10 1 0 -0.549873 3.644662 -0.878726 11 1 0 -0.549873 3.644662 0.878726 12 1 0 0.980076 3.645638 0.000000 13 1 0 -0.034694 1.548040 -2.133271 14 6 0 -0.002499 -1.124532 -2.530739 15 1 0 0.956956 -1.628614 -2.713292 16 1 0 -0.790947 -1.885780 -2.567565 17 1 0 -0.173172 -0.443037 -3.367109 18 7 0 0.013600 -2.496295 0.000000 19 1 0 0.396747 -2.928587 0.828008 20 1 0 0.396747 -2.928587 -0.828008 21 1 0 -0.790947 -1.885780 2.567565 22 1 0 0.956956 -1.628614 2.713292 23 1 0 -0.173172 -0.443037 3.367109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7369557 1.2586055 0.7405157 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A' symmetry. There are 156 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 150 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.8349320664 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.16D-06 NBF= 198 150 NBsUse= 347 1.00D-06 EigRej= 8.67D-07 NBFU= 197 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/124509/Gau-17148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005205 Ang= -0.60 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.678443234 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618320 0.000228763 0.000565299 2 6 -0.003091947 0.001304786 -0.005937718 3 6 0.002423283 -0.004812118 -0.001337625 4 6 0.003422364 0.001337509 0.005746094 5 6 0.001907903 0.000122787 0.002817159 6 6 -0.006369399 0.001564088 0.003546879 7 6 -0.001393712 0.000106203 -0.003104488 8 1 0.002230529 0.000390529 0.000481522 9 6 -0.002051296 -0.000341548 0.001144657 10 1 0.001519488 -0.001252025 -0.001272398 11 1 0.001884176 -0.001250193 -0.000618308 12 1 0.000501347 0.001486687 -0.000283690 13 1 0.000762085 0.000383153 -0.002152221 14 6 -0.000156359 0.000224871 -0.000824136 15 1 0.000124256 0.001627119 -0.000164341 16 1 -0.000577215 -0.001435165 -0.000059058 17 1 -0.000788075 -0.000899810 -0.001358941 18 7 0.000815473 0.000870165 -0.000457104 19 1 -0.001564047 0.000519527 0.000104598 20 1 -0.000912459 0.000522800 0.001273260 21 1 -0.000249794 -0.001433520 0.000528191 22 1 0.000201245 0.001627506 -0.000026257 23 1 0.000743832 -0.000892115 0.001388627 ------------------------------------------------------------------- Cartesian Forces: Max 0.006369399 RMS 0.001933096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004184722 RMS 0.001143420 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.00D-02 DEPred=-2.10D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D-01 8.3739D-01 Trust test= 9.53D-01 RLast= 2.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00575 0.00575 0.00620 0.01821 0.01915 Eigenvalues --- 0.01943 0.01986 0.02528 0.02752 0.02767 Eigenvalues --- 0.02819 0.02841 0.02921 0.04554 0.06966 Eigenvalues --- 0.06981 0.06981 0.07010 0.07062 0.07062 Eigenvalues --- 0.15823 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16087 0.23454 0.23470 Eigenvalues --- 0.24964 0.24994 0.25000 0.25000 0.25025 Eigenvalues --- 0.30770 0.30907 0.31216 0.32131 0.32171 Eigenvalues --- 0.32179 0.32191 0.32191 0.32204 0.32255 Eigenvalues --- 0.32293 0.32313 0.33294 0.33384 0.45455 Eigenvalues --- 0.45457 0.49182 0.49212 0.51253 0.54840 Eigenvalues --- 0.55364 0.57962 0.58025 RFO step: Lambda=-6.69302422D-04 EMin= 5.74738554D-03 Quartic linear search produced a step of 0.07326. Iteration 1 RMS(Cart)= 0.01791740 RMS(Int)= 0.00027220 Iteration 2 RMS(Cart)= 0.00029756 RMS(Int)= 0.00004197 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004197 ClnCor: largest displacement from symmetrization is 3.68D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85754 -0.00245 -0.00032 -0.00822 -0.00854 2.84900 R2 2.07225 -0.00137 -0.00240 -0.00254 -0.00494 2.06732 R3 2.07696 -0.00135 -0.00208 -0.00272 -0.00480 2.07217 R4 2.06411 -0.00133 -0.00298 -0.00189 -0.00486 2.05925 R5 2.64969 0.00236 0.00760 -0.00222 0.00540 2.65509 R6 2.63020 0.00061 0.00527 -0.00336 0.00191 2.63211 R7 2.64969 0.00236 0.00760 -0.00222 0.00540 2.65509 R8 2.65869 -0.00190 0.00359 -0.00726 -0.00367 2.65502 R9 2.63020 0.00061 0.00527 -0.00336 0.00191 2.63211 R10 2.85754 -0.00245 -0.00032 -0.00822 -0.00854 2.84900 R11 2.62376 0.00418 0.00745 0.00136 0.00879 2.63255 R12 2.05800 -0.00216 -0.00189 -0.00531 -0.00720 2.05080 R13 2.62376 0.00418 0.00745 0.00136 0.00879 2.63255 R14 2.85813 -0.00213 0.00020 -0.00745 -0.00725 2.85087 R15 2.05800 -0.00216 -0.00189 -0.00531 -0.00720 2.05080 R16 2.06903 -0.00161 -0.00247 -0.00324 -0.00571 2.06332 R17 2.06903 -0.00161 -0.00247 -0.00324 -0.00571 2.06332 R18 2.07456 -0.00159 -0.00223 -0.00341 -0.00564 2.06891 R19 2.07696 -0.00135 -0.00208 -0.00272 -0.00480 2.07217 R20 2.07225 -0.00137 -0.00240 -0.00254 -0.00494 2.06732 R21 2.06411 -0.00133 -0.00298 -0.00189 -0.00486 2.05925 R22 1.90785 -0.00026 -0.00049 -0.00019 -0.00067 1.90718 R23 1.90785 -0.00026 -0.00049 -0.00019 -0.00067 1.90718 A1 1.94874 0.00007 0.00093 -0.00008 0.00085 1.94959 A2 1.94905 0.00086 0.00188 0.00311 0.00500 1.95405 A3 1.94167 -0.00135 -0.00200 -0.00651 -0.00849 1.93317 A4 1.87937 -0.00077 -0.00149 -0.00567 -0.00716 1.87220 A5 1.87032 0.00101 0.00083 0.00819 0.00903 1.87934 A6 1.87065 0.00021 -0.00024 0.00122 0.00100 1.87165 A7 2.10345 -0.00076 -0.00047 -0.00262 -0.00312 2.10033 A8 2.09921 0.00153 0.00020 0.00664 0.00681 2.10602 A9 2.08050 -0.00077 0.00028 -0.00400 -0.00368 2.07682 A10 2.08795 0.00150 -0.00055 0.00583 0.00513 2.09307 A11 2.09752 -0.00076 0.00027 -0.00325 -0.00323 2.09429 A12 2.09752 -0.00076 0.00027 -0.00325 -0.00323 2.09429 A13 2.08050 -0.00077 0.00028 -0.00400 -0.00368 2.07682 A14 2.10345 -0.00076 -0.00047 -0.00262 -0.00312 2.10033 A15 2.09921 0.00153 0.00020 0.00664 0.00681 2.10602 A16 2.13160 0.00047 0.00018 0.00246 0.00264 2.13424 A17 2.07376 -0.00099 -0.00129 -0.00532 -0.00661 2.06715 A18 2.07783 0.00052 0.00111 0.00286 0.00396 2.08179 A19 2.05419 -0.00090 -0.00037 -0.00284 -0.00325 2.05095 A20 2.11449 0.00045 0.00019 0.00141 0.00159 2.11609 A21 2.11449 0.00045 0.00019 0.00141 0.00159 2.11609 A22 2.13160 0.00047 0.00018 0.00246 0.00264 2.13424 A23 2.07376 -0.00099 -0.00129 -0.00532 -0.00661 2.06715 A24 2.07783 0.00052 0.00111 0.00286 0.00396 2.08179 A25 1.95478 -0.00163 -0.00139 -0.00919 -0.01059 1.94419 A26 1.95478 -0.00163 -0.00139 -0.00919 -0.01059 1.94419 A27 1.94555 0.00050 0.00150 0.00098 0.00248 1.94803 A28 1.86320 0.00210 0.00182 0.01474 0.01653 1.87973 A29 1.87016 0.00044 -0.00023 0.00202 0.00180 1.87196 A30 1.87016 0.00044 -0.00023 0.00202 0.00180 1.87196 A31 1.94905 0.00086 0.00188 0.00311 0.00500 1.95405 A32 1.94874 0.00007 0.00093 -0.00008 0.00085 1.94959 A33 1.94167 -0.00135 -0.00200 -0.00651 -0.00849 1.93317 A34 1.87937 -0.00077 -0.00149 -0.00567 -0.00716 1.87220 A35 1.87065 0.00021 -0.00024 0.00122 0.00100 1.87165 A36 1.87032 0.00101 0.00083 0.00819 0.00903 1.87934 A37 2.01393 -0.00143 0.00024 -0.00963 -0.00941 2.00451 A38 2.01393 -0.00143 0.00024 -0.00963 -0.00941 2.00451 A39 1.92331 0.00195 0.00060 0.01273 0.01330 1.93661 D1 -0.89603 -0.00003 -0.00042 -0.04128 -0.04170 -0.93774 D2 2.23975 0.00001 -0.00023 -0.03851 -0.03875 2.20101 D3 1.20923 -0.00036 -0.00040 -0.04643 -0.04681 1.16242 D4 -1.93817 -0.00032 -0.00021 -0.04366 -0.04386 -1.98202 D5 -2.98468 -0.00044 -0.00075 -0.04720 -0.04796 -3.03264 D6 0.15111 -0.00040 -0.00057 -0.04444 -0.04500 0.10610 D7 3.13036 -0.00026 -0.00046 -0.01020 -0.01071 3.11966 D8 0.00986 0.00064 0.00143 0.02607 0.02752 0.03738 D9 -0.00549 -0.00031 -0.00065 -0.01297 -0.01365 -0.01913 D10 -3.12599 0.00060 0.00125 0.02329 0.02457 -3.10142 D11 -3.13668 0.00002 -0.00006 0.00137 0.00129 -3.13539 D12 0.00508 -0.00006 -0.00006 -0.00220 -0.00227 0.00281 D13 -0.00081 0.00006 0.00012 0.00410 0.00421 0.00340 D14 3.14095 -0.00002 0.00012 0.00054 0.00065 -3.14159 D15 0.00549 0.00031 0.00065 0.01297 0.01365 0.01913 D16 -3.13036 0.00026 0.00046 0.01020 0.01071 -3.11966 D17 3.12599 -0.00060 -0.00125 -0.02329 -0.02457 3.10142 D18 -0.00986 -0.00064 -0.00143 -0.02607 -0.02752 -0.03738 D19 -0.44333 -0.00044 -0.00026 -0.01846 -0.01866 -0.46199 D20 -2.71946 -0.00045 -0.00165 -0.01789 -0.01949 -2.73896 D21 2.71946 0.00045 0.00165 0.01789 0.01949 2.73896 D22 0.44333 0.00044 0.00026 0.01846 0.01866 0.46199 D23 0.00081 -0.00006 -0.00012 -0.00410 -0.00421 -0.00340 D24 -3.14095 0.00002 -0.00012 -0.00054 -0.00065 3.14159 D25 3.13668 -0.00002 0.00006 -0.00137 -0.00129 3.13539 D26 -0.00508 0.00006 0.00006 0.00220 0.00227 -0.00281 D27 -1.20923 0.00036 0.00040 0.04643 0.04681 -1.16242 D28 0.89603 0.00003 0.00042 0.04128 0.04170 0.93774 D29 2.98468 0.00044 0.00075 0.04720 0.04796 3.03264 D30 1.93817 0.00032 0.00021 0.04366 0.04386 1.98202 D31 -2.23975 -0.00001 0.00023 0.03851 0.03875 -2.20101 D32 -0.15111 0.00040 0.00057 0.04444 0.04500 -0.10610 D33 -0.00690 -0.00016 -0.00039 -0.00463 -0.00502 -0.01192 D34 3.13112 -0.00033 -0.00079 -0.01265 -0.01343 3.11769 D35 3.13486 -0.00025 -0.00040 -0.00821 -0.00860 3.12625 D36 -0.01031 -0.00041 -0.00079 -0.01622 -0.01701 -0.02732 D37 0.00690 0.00016 0.00039 0.00463 0.00502 0.01192 D38 -3.13486 0.00025 0.00040 0.00821 0.00860 -3.12625 D39 -3.13112 0.00033 0.00079 0.01265 0.01343 -3.11769 D40 0.01031 0.00041 0.00079 0.01622 0.01701 0.02732 D41 0.52628 -0.00012 0.00002 0.00110 0.00111 0.52739 D42 2.61901 0.00029 0.00039 0.00720 0.00762 2.62663 D43 -1.56895 0.00008 0.00020 0.00415 0.00437 -1.56458 D44 -2.61901 -0.00029 -0.00039 -0.00720 -0.00762 -2.62663 D45 -0.52628 0.00012 -0.00002 -0.00110 -0.00111 -0.52739 D46 1.56895 -0.00008 -0.00020 -0.00415 -0.00437 1.56458 Item Value Threshold Converged? Maximum Force 0.004185 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.079125 0.001800 NO RMS Displacement 0.017929 0.001200 NO Predicted change in Energy=-3.842575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005078 -0.010364 -0.039400 2 6 0 -0.018024 -0.008055 1.468168 3 6 0 1.188179 -0.031160 2.188310 4 6 0 1.166597 -0.002105 3.592858 5 6 0 -0.061838 0.026172 4.248745 6 6 0 -1.272930 0.030681 3.560328 7 6 0 -1.221835 0.020345 2.168220 8 1 0 -2.148083 0.038038 1.602989 9 6 0 -2.590581 0.030724 4.294985 10 1 0 -2.509697 0.539072 5.257896 11 1 0 -3.368377 0.534758 3.717802 12 1 0 -2.941627 -0.987102 4.493561 13 1 0 -0.068006 0.048487 5.333733 14 6 0 2.455831 0.001998 4.374390 15 1 0 3.007151 -0.939045 4.260850 16 1 0 3.121052 0.808906 4.053196 17 1 0 2.262204 0.136474 5.438291 18 7 0 2.415160 -0.011111 1.504150 19 1 0 2.385858 -0.390744 0.569497 20 1 0 3.195729 -0.386676 2.022049 21 1 0 0.615942 0.796322 -0.439870 22 1 0 0.383585 -0.952223 -0.444675 23 1 0 -1.012206 0.120026 -0.434562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507625 0.000000 3 C 2.527249 1.405014 0.000000 4 C 3.816568 2.432627 1.405014 0.000000 5 C 4.288676 2.781133 2.410648 1.392853 0.000000 6 C 3.816697 2.439964 2.818389 2.439964 1.393084 7 C 2.520918 1.392853 2.410648 2.781133 2.382060 8 H 2.700418 2.134819 3.387925 3.866302 3.369360 9 C 5.047119 3.822362 4.326770 3.822362 2.529171 10 H 5.885265 4.568350 4.839609 4.071899 2.696937 11 H 5.072031 4.071899 4.839609 4.568350 3.387295 12 H 5.488631 4.319606 4.825278 4.319606 3.062654 13 H 5.373824 3.866302 3.387925 2.134819 1.085235 14 C 5.053490 3.816568 2.527249 1.507625 2.520918 15 H 5.331803 4.221078 2.903160 2.170647 3.217216 16 H 5.214713 4.147722 2.814162 2.165535 3.283549 17 H 5.930196 4.580634 3.426953 2.150624 2.613112 18 N 2.870557 2.433452 1.404976 2.433452 3.697257 19 H 2.496402 2.594747 2.045554 3.283039 4.438682 20 H 3.825748 3.283039 2.045554 2.594747 3.967412 21 H 1.093977 2.165535 2.814162 4.147722 4.799544 22 H 1.096543 2.170647 2.903160 4.221078 4.814961 23 H 1.089707 2.150624 3.426953 4.580634 4.779684 6 7 8 9 10 6 C 0.000000 7 C 1.393084 0.000000 8 H 2.144090 1.085235 0.000000 9 C 1.508617 2.529171 2.728131 0.000000 10 H 2.160970 3.387295 3.706770 1.091860 0.000000 11 H 2.160970 2.696937 2.491642 1.091860 1.763304 12 H 2.165954 3.062654 3.167969 1.094822 1.760675 13 H 2.144090 3.369360 4.271449 2.728131 2.491642 14 C 3.816697 4.288676 5.373824 5.047119 5.072031 15 H 4.444119 4.814961 5.881781 5.681217 5.797805 16 H 4.489502 4.799544 5.861871 5.769470 5.764499 17 H 4.004386 4.779684 5.845499 4.986768 4.792251 18 N 4.222750 3.697257 4.564578 5.731313 6.216713 19 H 4.744407 3.967412 4.669966 6.230718 6.841937 20 H 4.744407 4.438682 5.377018 6.230718 6.624168 21 H 4.489502 3.283549 3.519674 5.769470 6.503871 22 H 4.444119 3.217216 3.403364 5.681217 6.566152 23 H 4.004386 2.613112 2.334214 4.986768 5.901030 11 12 13 14 15 11 H 0.000000 12 H 1.760675 0.000000 13 H 3.706770 3.167969 0.000000 14 C 5.885265 5.488631 2.700418 0.000000 15 H 6.566152 5.953522 3.403364 1.096543 0.000000 16 H 6.503871 6.338426 3.519674 1.093977 1.763923 17 H 5.901030 5.406921 2.334214 1.089707 1.760129 18 N 6.216713 6.211626 4.564578 2.870557 2.968317 19 H 6.624168 6.643494 5.377018 3.825748 3.783216 20 H 6.841937 6.643494 4.669966 2.496402 2.313634 21 H 5.764499 6.338426 5.861871 5.214713 5.552130 22 H 5.797805 5.953522 5.881781 5.331803 5.387508 23 H 4.792251 5.406921 5.845499 5.930196 6.270866 16 17 18 19 20 16 H 0.000000 17 H 1.763030 0.000000 18 N 2.769178 3.939878 0.000000 19 H 3.757103 4.898816 1.009235 0.000000 20 H 2.358082 3.579925 1.009235 1.663074 0.000000 21 H 5.144256 6.139898 2.769178 2.358082 3.757103 22 H 5.552130 6.270866 2.968317 2.313634 3.783216 23 H 6.139898 6.724019 3.939878 3.579925 4.898816 21 22 23 21 H 0.000000 22 H 1.763923 0.000000 23 H 1.763030 1.760129 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023695 -1.129307 2.526745 2 6 0 -0.007629 -0.384026 1.216313 3 6 0 0.004143 -1.087240 0.000000 4 6 0 -0.007629 -0.384026 -1.216313 5 6 0 -0.007629 1.008597 -1.191030 6 6 0 -0.000346 1.731146 0.000000 7 6 0 -0.007629 1.008597 1.191030 8 1 0 -0.016767 1.542642 2.135725 9 6 0 0.030310 3.239452 0.000000 10 1 0 -0.467673 3.647937 -0.881652 11 1 0 -0.467673 3.647937 0.881652 12 1 0 1.056135 3.621967 0.000000 13 1 0 -0.016767 1.542642 -2.135725 14 6 0 -0.023695 -1.129307 -2.526745 15 1 0 0.906640 -1.685176 -2.693754 16 1 0 -0.845334 -1.850164 -2.572128 17 1 0 -0.142117 -0.439545 -3.362010 18 7 0 -0.044488 -2.491373 0.000000 19 1 0 0.324292 -2.928527 0.831537 20 1 0 0.324292 -2.928527 -0.831537 21 1 0 -0.845334 -1.850164 2.572128 22 1 0 0.906640 -1.685176 2.693754 23 1 0 -0.142117 -0.439545 3.362010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388694 1.2582152 0.7406115 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A' symmetry. There are 156 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 150 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9659431794 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.19D-06 NBF= 198 150 NBsUse= 347 1.00D-06 EigRej= 8.74D-07 NBFU= 197 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/124509/Gau-17148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.000000 0.000000 0.010630 Ang= 1.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.678887813 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258383 0.000107514 0.000766272 2 6 -0.000674198 -0.000152656 -0.000427037 3 6 0.000044435 -0.000260795 -0.000024045 4 6 0.000009189 -0.000149223 0.000798658 5 6 0.000471653 -0.000015002 -0.001155540 6 6 -0.000299710 0.000359947 0.000166095 7 6 0.001230959 -0.000011188 0.000206322 8 1 -0.000409631 0.000116713 -0.000184477 9 6 -0.000220976 0.000183935 0.000122690 10 1 0.000098926 0.000017413 0.000233470 11 1 -0.000146637 0.000016180 -0.000206962 12 1 0.000045629 -0.000262089 -0.000024706 13 1 -0.000058701 0.000118476 0.000444937 14 6 -0.000787926 0.000104854 -0.000183497 15 1 0.000303924 -0.000149047 -0.000150161 16 1 0.000232852 0.000369898 -0.000096883 17 1 0.000032561 -0.000256776 0.000391665 18 7 0.000012016 -0.000041229 -0.000006584 19 1 0.000076277 -0.000029627 -0.000095455 20 1 0.000121370 -0.000029401 -0.000014578 21 1 0.000203947 0.000369753 -0.000148726 22 1 0.000287868 -0.000149127 -0.000178958 23 1 -0.000315443 -0.000258524 -0.000232501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230959 RMS 0.000339724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447609 RMS 0.000177201 Search for a local minimum. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.45D-04 DEPred=-3.84D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3602D-01 Trust test= 1.16D+00 RLast= 1.79D-01 DXMaxT set to 5.36D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00575 0.00620 0.01821 0.01911 Eigenvalues --- 0.01943 0.01975 0.02535 0.02752 0.02767 Eigenvalues --- 0.02820 0.02842 0.02909 0.04631 0.06934 Eigenvalues --- 0.06969 0.07035 0.07058 0.07086 0.07093 Eigenvalues --- 0.15783 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16077 0.16462 0.23235 0.23452 Eigenvalues --- 0.24956 0.24990 0.24998 0.25000 0.25132 Eigenvalues --- 0.30751 0.30907 0.31427 0.32171 0.32173 Eigenvalues --- 0.32178 0.32191 0.32204 0.32212 0.32279 Eigenvalues --- 0.32313 0.32873 0.33384 0.34637 0.45457 Eigenvalues --- 0.45475 0.49241 0.49438 0.51592 0.54679 Eigenvalues --- 0.55366 0.57535 0.57960 RFO step: Lambda=-9.05764493D-05 EMin= 4.63015213D-03 Quartic linear search produced a step of 0.12142. Iteration 1 RMS(Cart)= 0.01688618 RMS(Int)= 0.00028824 Iteration 2 RMS(Cart)= 0.00029831 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000538 ClnCor: largest displacement from symmetrization is 4.43D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84900 -0.00021 -0.00104 -0.00054 -0.00158 2.84742 R2 2.06732 0.00044 -0.00060 0.00153 0.00093 2.06825 R3 2.07217 0.00030 -0.00058 0.00104 0.00045 2.07262 R4 2.05925 0.00035 -0.00059 0.00116 0.00057 2.05982 R5 2.65509 0.00036 0.00066 0.00094 0.00160 2.65669 R6 2.63211 -0.00040 0.00023 -0.00064 -0.00041 2.63170 R7 2.65509 0.00036 0.00066 0.00094 0.00160 2.65669 R8 2.65502 0.00024 -0.00045 0.00079 0.00034 2.65536 R9 2.63211 -0.00040 0.00023 -0.00064 -0.00041 2.63170 R10 2.84900 -0.00021 -0.00104 -0.00054 -0.00158 2.84742 R11 2.63255 0.00000 0.00107 0.00004 0.00110 2.63365 R12 2.05080 0.00045 -0.00087 0.00158 0.00070 2.05150 R13 2.63255 0.00000 0.00107 0.00004 0.00110 2.63365 R14 2.85087 0.00026 -0.00088 0.00110 0.00022 2.85109 R15 2.05080 0.00045 -0.00087 0.00158 0.00070 2.05150 R16 2.06332 0.00022 -0.00069 0.00078 0.00008 2.06340 R17 2.06332 0.00022 -0.00069 0.00078 0.00008 2.06340 R18 2.06891 0.00023 -0.00069 0.00081 0.00013 2.06904 R19 2.07217 0.00030 -0.00058 0.00104 0.00045 2.07262 R20 2.06732 0.00044 -0.00060 0.00153 0.00093 2.06825 R21 2.05925 0.00035 -0.00059 0.00116 0.00057 2.05982 R22 1.90718 0.00010 -0.00008 0.00023 0.00015 1.90733 R23 1.90718 0.00010 -0.00008 0.00023 0.00015 1.90733 A1 1.94959 -0.00006 0.00010 -0.00037 -0.00027 1.94932 A2 1.95405 0.00005 0.00061 -0.00001 0.00060 1.95465 A3 1.93317 0.00018 -0.00103 0.00168 0.00065 1.93383 A4 1.87220 -0.00008 -0.00087 -0.00111 -0.00198 1.87023 A5 1.87934 0.00003 0.00110 0.00068 0.00178 1.88112 A6 1.87165 -0.00013 0.00012 -0.00095 -0.00083 1.87082 A7 2.10033 0.00005 -0.00038 0.00024 -0.00015 2.10019 A8 2.10602 0.00009 0.00083 0.00021 0.00104 2.10706 A9 2.07682 -0.00014 -0.00045 -0.00046 -0.00090 2.07593 A10 2.09307 -0.00007 0.00062 -0.00027 0.00033 2.09340 A11 2.09429 0.00003 -0.00039 0.00017 -0.00025 2.09404 A12 2.09429 0.00003 -0.00039 0.00017 -0.00025 2.09404 A13 2.07682 -0.00014 -0.00045 -0.00046 -0.00090 2.07593 A14 2.10033 0.00005 -0.00038 0.00024 -0.00015 2.10019 A15 2.10602 0.00009 0.00083 0.00021 0.00104 2.10706 A16 2.13424 0.00031 0.00032 0.00132 0.00164 2.13588 A17 2.06715 -0.00009 -0.00080 -0.00021 -0.00101 2.06613 A18 2.08179 -0.00021 0.00048 -0.00112 -0.00064 2.08115 A19 2.05095 -0.00027 -0.00039 -0.00142 -0.00182 2.04913 A20 2.11609 0.00013 0.00019 0.00069 0.00088 2.11696 A21 2.11609 0.00013 0.00019 0.00069 0.00088 2.11696 A22 2.13424 0.00031 0.00032 0.00132 0.00164 2.13588 A23 2.06715 -0.00009 -0.00080 -0.00021 -0.00101 2.06613 A24 2.08179 -0.00021 0.00048 -0.00112 -0.00064 2.08115 A25 1.94419 -0.00001 -0.00129 0.00034 -0.00095 1.94324 A26 1.94419 -0.00001 -0.00129 0.00034 -0.00095 1.94324 A27 1.94803 -0.00023 0.00030 -0.00204 -0.00174 1.94630 A28 1.87973 0.00014 0.00201 0.00153 0.00354 1.88326 A29 1.87196 0.00007 0.00022 -0.00005 0.00017 1.87213 A30 1.87196 0.00007 0.00022 -0.00005 0.00017 1.87213 A31 1.95405 0.00005 0.00061 -0.00001 0.00060 1.95465 A32 1.94959 -0.00006 0.00010 -0.00037 -0.00027 1.94932 A33 1.93317 0.00018 -0.00103 0.00168 0.00065 1.93383 A34 1.87220 -0.00008 -0.00087 -0.00111 -0.00198 1.87023 A35 1.87165 -0.00013 0.00012 -0.00095 -0.00083 1.87082 A36 1.87934 0.00003 0.00110 0.00068 0.00178 1.88112 A37 2.00451 0.00009 -0.00114 0.00111 -0.00003 2.00448 A38 2.00451 0.00009 -0.00114 0.00111 -0.00003 2.00448 A39 1.93661 -0.00009 0.00161 -0.00058 0.00103 1.93764 D1 -0.93774 -0.00008 -0.00506 -0.03161 -0.03667 -0.97441 D2 2.20101 -0.00013 -0.00470 -0.03412 -0.03882 2.16218 D3 1.16242 -0.00020 -0.00568 -0.03330 -0.03898 1.12344 D4 -1.98202 -0.00024 -0.00533 -0.03581 -0.04113 -2.02316 D5 -3.03264 -0.00020 -0.00582 -0.03337 -0.03919 -3.07183 D6 0.10610 -0.00025 -0.00546 -0.03588 -0.04134 0.06476 D7 3.11966 -0.00003 -0.00130 -0.00121 -0.00252 3.11714 D8 0.03738 -0.00005 0.00334 -0.00260 0.00075 0.03812 D9 -0.01913 0.00001 -0.00166 0.00126 -0.00041 -0.01954 D10 -3.10142 -0.00001 0.00298 -0.00013 0.00286 -3.09855 D11 -3.13539 0.00005 0.00016 0.00288 0.00304 -3.13235 D12 0.00281 -0.00001 -0.00028 0.00035 0.00008 0.00289 D13 0.00340 0.00001 0.00051 0.00041 0.00091 0.00431 D14 -3.14159 -0.00005 0.00008 -0.00212 -0.00204 3.13955 D15 0.01913 -0.00001 0.00166 -0.00126 0.00041 0.01954 D16 -3.11966 0.00003 0.00130 0.00121 0.00252 -3.11714 D17 3.10142 0.00001 -0.00298 0.00013 -0.00286 3.09855 D18 -0.03738 0.00005 -0.00334 0.00260 -0.00075 -0.03812 D19 -0.46199 0.00003 -0.00227 0.00137 -0.00089 -0.46288 D20 -2.73896 -0.00002 -0.00237 0.00000 -0.00236 -2.74132 D21 2.73896 0.00002 0.00237 0.00000 0.00236 2.74132 D22 0.46199 -0.00003 0.00227 -0.00137 0.00089 0.46288 D23 -0.00340 -0.00001 -0.00051 -0.00041 -0.00091 -0.00431 D24 3.14159 0.00005 -0.00008 0.00212 0.00204 -3.13955 D25 3.13539 -0.00005 -0.00016 -0.00288 -0.00304 3.13235 D26 -0.00281 0.00001 0.00028 -0.00035 -0.00008 -0.00289 D27 -1.16242 0.00020 0.00568 0.03330 0.03898 -1.12344 D28 0.93774 0.00008 0.00506 0.03161 0.03667 0.97441 D29 3.03264 0.00020 0.00582 0.03337 0.03919 3.07183 D30 1.98202 0.00024 0.00533 0.03581 0.04113 2.02316 D31 -2.20101 0.00013 0.00470 0.03412 0.03882 -2.16218 D32 -0.10610 0.00025 0.00546 0.03588 0.04134 -0.06476 D33 -0.01192 0.00003 -0.00061 0.00200 0.00139 -0.01053 D34 3.11769 -0.00004 -0.00163 -0.00210 -0.00372 3.11397 D35 3.12625 -0.00003 -0.00104 -0.00054 -0.00159 3.12466 D36 -0.02732 -0.00010 -0.00207 -0.00464 -0.00671 -0.03403 D37 0.01192 -0.00003 0.00061 -0.00200 -0.00139 0.01053 D38 -3.12625 0.00003 0.00104 0.00054 0.00159 -3.12466 D39 -3.11769 0.00004 0.00163 0.00210 0.00372 -3.11397 D40 0.02732 0.00010 0.00207 0.00464 0.00671 0.03403 D41 0.52739 -0.00004 0.00014 0.00093 0.00106 0.52846 D42 2.62663 0.00012 0.00093 0.00334 0.00427 2.63090 D43 -1.56458 0.00004 0.00053 0.00213 0.00267 -1.56191 D44 -2.62663 -0.00012 -0.00093 -0.00334 -0.00427 -2.63090 D45 -0.52739 0.00004 -0.00014 -0.00093 -0.00106 -0.52846 D46 1.56458 -0.00004 -0.00053 -0.00213 -0.00267 1.56191 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000177 0.000300 YES Maximum Displacement 0.074518 0.001800 NO RMS Displacement 0.016888 0.001200 NO Predicted change in Energy=-5.025230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005210 -0.012303 -0.039150 2 6 0 -0.018697 -0.010395 1.467577 3 6 0 1.188024 -0.036206 2.188410 4 6 0 1.166751 -0.004440 3.593751 5 6 0 -0.061880 0.028670 4.248580 6 6 0 -1.274071 0.036570 3.560948 7 6 0 -1.221722 0.022844 2.168332 8 1 0 -2.148012 0.044541 1.602595 9 6 0 -2.591825 0.037061 4.295661 10 1 0 -2.509411 0.544323 5.259065 11 1 0 -3.369234 0.540004 3.716921 12 1 0 -2.941610 -0.981406 4.493536 13 1 0 -0.067649 0.054991 5.333852 14 6 0 2.455553 0.000058 4.374379 15 1 0 3.025480 -0.926079 4.231597 16 1 0 3.105878 0.828485 4.076635 17 1 0 2.260820 0.097055 5.442457 18 7 0 2.415182 -0.017566 1.504156 19 1 0 2.385371 -0.397055 0.569375 20 1 0 3.195592 -0.392986 2.022555 21 1 0 0.587980 0.815837 -0.439368 22 1 0 0.418075 -0.939177 -0.444943 23 1 0 -1.016384 0.080593 -0.435407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506788 0.000000 3 C 2.527133 1.405861 0.000000 4 C 3.817266 2.434325 1.405861 0.000000 5 C 4.288300 2.781613 2.410553 1.392635 0.000000 6 C 3.817473 2.441388 2.819764 2.441388 1.393667 7 C 2.520736 1.392635 2.410553 2.781613 2.381743 8 H 2.700029 2.134298 3.388043 3.867138 3.369486 9 C 5.048128 3.823781 4.328179 3.823781 2.530397 10 H 5.886589 4.570203 4.841174 4.072909 2.697664 11 H 5.072452 4.072909 4.841174 4.570203 3.388615 12 H 5.486970 4.317721 4.822954 4.317721 3.061553 13 H 5.373785 3.867138 3.388043 2.134298 1.085606 14 C 5.053191 3.817266 2.527133 1.506788 2.520736 15 H 5.315952 4.212517 2.888378 2.170516 3.231660 16 H 5.227378 4.156185 2.826880 2.164984 3.271690 17 H 5.932526 4.583385 3.428917 2.150582 2.612461 18 N 2.870561 2.434165 1.405158 2.434165 3.697274 19 H 2.496641 2.595346 2.045759 3.284210 4.439238 20 H 3.826314 3.284210 2.045759 2.595346 3.967884 21 H 1.094471 2.164984 2.826880 4.156185 4.797791 22 H 1.096783 2.170516 2.888378 4.212517 4.816248 23 H 1.090010 2.150582 3.428917 4.583385 4.780534 6 7 8 9 10 6 C 0.000000 7 C 1.393667 0.000000 8 H 2.144523 1.085606 0.000000 9 C 1.508734 2.530397 2.729400 0.000000 10 H 2.160435 3.388615 3.708121 1.091904 0.000000 11 H 2.160435 2.697664 2.491434 1.091904 1.765650 12 H 2.164875 3.061553 3.168581 1.094888 1.760875 13 H 2.144523 3.369486 4.272036 2.729400 2.491434 14 C 3.817473 4.288300 5.373785 5.048128 5.072452 15 H 4.456748 4.816248 5.883772 5.699637 5.818316 16 H 4.480739 4.797791 5.859932 5.756574 5.745465 17 H 4.004896 4.780534 5.846802 4.986673 4.794663 18 N 4.224206 3.697274 4.564678 5.732853 6.218254 19 H 4.746479 3.967884 4.670558 6.232668 6.843850 20 H 4.746479 4.439238 5.377908 6.232668 6.625754 21 H 4.480739 3.271690 3.500023 5.756574 6.491509 22 H 4.456748 3.231660 3.427085 5.699637 6.580779 23 H 4.004896 2.612461 2.331380 4.986673 5.905183 11 12 13 14 15 11 H 0.000000 12 H 1.760875 0.000000 13 H 3.708121 3.168581 0.000000 14 C 5.886589 5.486970 2.700029 0.000000 15 H 6.580779 5.973093 3.427085 1.096783 0.000000 16 H 6.491509 6.326265 3.500023 1.094471 1.763228 17 H 5.905183 5.397112 2.331380 1.090010 1.760026 18 N 6.218254 6.209719 4.564678 2.870561 2.938842 19 H 6.625754 6.642081 5.377908 3.826314 3.755193 20 H 6.843850 6.642081 4.670558 2.496641 2.278814 21 H 5.745465 6.326265 5.859932 5.227378 5.549197 22 H 5.818316 5.973093 5.883772 5.315952 5.354322 23 H 4.794663 5.397112 5.846802 5.932526 6.255475 16 17 18 19 20 16 H 0.000000 17 H 1.764818 0.000000 18 N 2.794730 3.942992 0.000000 19 H 3.784436 4.899652 1.009315 0.000000 20 H 2.391503 3.579060 1.009315 1.663793 0.000000 21 H 5.170518 6.157183 2.794730 2.391503 3.784436 22 H 5.549197 6.255475 2.938842 2.278814 3.755193 23 H 6.157183 6.729756 3.942992 3.579060 4.899652 21 22 23 21 H 0.000000 22 H 1.763228 0.000000 23 H 1.764818 1.760026 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025962 -1.129281 2.526596 2 6 0 -0.006905 -0.384008 1.217163 3 6 0 0.005127 -1.087438 0.000000 4 6 0 -0.006905 -0.384008 -1.217163 5 6 0 -0.006905 1.008379 -1.190871 6 6 0 -0.000467 1.732321 0.000000 7 6 0 -0.006905 1.008379 1.190871 8 1 0 -0.018195 1.542337 2.136018 9 6 0 0.034988 3.240638 0.000000 10 1 0 -0.460509 3.649731 -0.882825 11 1 0 -0.460509 3.649731 0.882825 12 1 0 1.062745 3.618126 0.000000 13 1 0 -0.018195 1.542337 -2.136018 14 6 0 -0.025962 -1.129281 -2.526596 15 1 0 0.886766 -1.718510 -2.677161 16 1 0 -0.871002 -1.822342 -2.585259 17 1 0 -0.104437 -0.437006 -3.364878 18 7 0 -0.046984 -2.491629 0.000000 19 1 0 0.320139 -2.929677 0.831896 20 1 0 0.320139 -2.929677 -0.831896 21 1 0 -0.871002 -1.822342 2.585259 22 1 0 0.886766 -1.718510 2.677161 23 1 0 -0.104437 -0.437006 3.364878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7387239 1.2576422 0.7403828 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A' symmetry. There are 156 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 150 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.8938742416 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.19D-06 NBF= 198 150 NBsUse= 347 1.00D-06 EigRej= 8.74D-07 NBFU= 197 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/124509/Gau-17148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001045 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.678958066 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150812 0.000001627 0.000248869 2 6 0.000045465 -0.000256529 0.000465939 3 6 -0.000074312 0.000093289 0.000041171 4 6 -0.000371841 -0.000258625 -0.000282526 5 6 -0.000066939 0.000202800 -0.000606635 6 6 0.000584388 -0.000013559 -0.000325787 7 6 0.000480364 0.000205549 0.000374986 8 1 -0.000259696 -0.000034737 -0.000054861 9 6 0.000176628 0.000064345 -0.000098659 10 1 -0.000121879 0.000113555 0.000121090 11 1 -0.000167350 0.000113326 0.000039534 12 1 -0.000014268 -0.000191363 0.000008491 13 1 -0.000089776 -0.000033884 0.000249901 14 6 -0.000290990 0.000000923 -0.000002549 15 1 0.000134807 -0.000096133 -0.000049684 16 1 0.000095245 0.000236662 -0.000004163 17 1 0.000088680 -0.000115683 0.000157417 18 7 -0.000312652 -0.000030074 0.000174404 19 1 0.000117814 -0.000012566 -0.000065546 20 1 0.000117724 -0.000012567 -0.000065707 21 1 0.000053049 0.000236450 -0.000079844 22 1 0.000113363 -0.000096241 -0.000088145 23 1 -0.000087012 -0.000116566 -0.000157697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606635 RMS 0.000201017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506162 RMS 0.000126158 Search for a local minimum. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.03D-05 DEPred=-5.03D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 9.0148D-01 4.1285D-01 Trust test= 1.40D+00 RLast= 1.38D-01 DXMaxT set to 5.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00253 0.00575 0.00620 0.01820 0.01911 Eigenvalues --- 0.01943 0.01965 0.02563 0.02752 0.02766 Eigenvalues --- 0.02842 0.02860 0.02963 0.04625 0.06959 Eigenvalues --- 0.06971 0.07073 0.07081 0.07084 0.07092 Eigenvalues --- 0.15870 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16041 0.16067 0.17078 0.23450 0.23760 Eigenvalues --- 0.24951 0.24984 0.24996 0.25000 0.25316 Eigenvalues --- 0.30907 0.31050 0.31587 0.32171 0.32172 Eigenvalues --- 0.32181 0.32191 0.32204 0.32255 0.32292 Eigenvalues --- 0.32313 0.32685 0.33384 0.34197 0.45457 Eigenvalues --- 0.45460 0.49243 0.49540 0.51715 0.54877 Eigenvalues --- 0.55366 0.57958 0.58730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.71339265D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70986 -0.70986 Iteration 1 RMS(Cart)= 0.01578899 RMS(Int)= 0.00024963 Iteration 2 RMS(Cart)= 0.00025839 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000141 ClnCor: largest displacement from symmetrization is 6.20D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84742 0.00008 -0.00112 0.00065 -0.00048 2.84694 R2 2.06825 0.00024 0.00066 0.00029 0.00095 2.06920 R3 2.07262 0.00016 0.00032 0.00016 0.00048 2.07310 R4 2.05982 0.00013 0.00041 -0.00008 0.00032 2.06014 R5 2.65669 -0.00029 0.00113 -0.00117 -0.00003 2.65666 R6 2.63170 -0.00029 -0.00029 -0.00044 -0.00074 2.63096 R7 2.65669 -0.00029 0.00113 -0.00117 -0.00003 2.65666 R8 2.65536 -0.00009 0.00024 -0.00068 -0.00043 2.65493 R9 2.63170 -0.00029 -0.00029 -0.00044 -0.00074 2.63096 R10 2.84742 0.00008 -0.00112 0.00065 -0.00048 2.84694 R11 2.63365 -0.00051 0.00078 -0.00132 -0.00053 2.63312 R12 2.05150 0.00025 0.00050 0.00028 0.00078 2.05228 R13 2.63365 -0.00051 0.00078 -0.00132 -0.00053 2.63312 R14 2.85109 0.00015 0.00016 0.00013 0.00029 2.85138 R15 2.05150 0.00025 0.00050 0.00028 0.00078 2.05228 R16 2.06340 0.00015 0.00006 0.00024 0.00030 2.06370 R17 2.06340 0.00015 0.00006 0.00024 0.00030 2.06370 R18 2.06904 0.00019 0.00009 0.00042 0.00051 2.06955 R19 2.07262 0.00016 0.00032 0.00016 0.00048 2.07310 R20 2.06825 0.00024 0.00066 0.00029 0.00095 2.06920 R21 2.05982 0.00013 0.00041 -0.00008 0.00032 2.06014 R22 1.90733 0.00006 0.00011 0.00008 0.00019 1.90752 R23 1.90733 0.00006 0.00011 0.00008 0.00019 1.90752 A1 1.94932 -0.00004 -0.00019 -0.00019 -0.00038 1.94894 A2 1.95465 0.00002 0.00043 0.00017 0.00060 1.95525 A3 1.93383 0.00017 0.00046 0.00076 0.00122 1.93505 A4 1.87023 0.00000 -0.00140 0.00027 -0.00114 1.86909 A5 1.88112 -0.00005 0.00126 -0.00056 0.00071 1.88183 A6 1.87082 -0.00010 -0.00059 -0.00051 -0.00110 1.86972 A7 2.10019 -0.00001 -0.00010 -0.00025 -0.00036 2.09983 A8 2.10706 -0.00001 0.00074 -0.00020 0.00053 2.10759 A9 2.07593 0.00002 -0.00064 0.00044 -0.00019 2.07573 A10 2.09340 -0.00010 0.00024 -0.00027 -0.00004 2.09337 A11 2.09404 0.00005 -0.00018 0.00016 -0.00002 2.09402 A12 2.09404 0.00005 -0.00018 0.00016 -0.00002 2.09402 A13 2.07593 0.00002 -0.00064 0.00044 -0.00019 2.07573 A14 2.10019 -0.00001 -0.00010 -0.00025 -0.00036 2.09983 A15 2.10706 -0.00001 0.00074 -0.00020 0.00053 2.10759 A16 2.13588 0.00000 0.00117 -0.00076 0.00041 2.13629 A17 2.06613 0.00009 -0.00072 0.00097 0.00025 2.06638 A18 2.08115 -0.00009 -0.00046 -0.00020 -0.00066 2.08049 A19 2.04913 0.00006 -0.00129 0.00097 -0.00032 2.04880 A20 2.11696 -0.00003 0.00062 -0.00048 0.00013 2.11710 A21 2.11696 -0.00003 0.00062 -0.00048 0.00013 2.11710 A22 2.13588 0.00000 0.00117 -0.00076 0.00041 2.13629 A23 2.06613 0.00009 -0.00072 0.00097 0.00025 2.06638 A24 2.08115 -0.00009 -0.00046 -0.00020 -0.00066 2.08049 A25 1.94324 0.00015 -0.00067 0.00120 0.00053 1.94377 A26 1.94324 0.00015 -0.00067 0.00120 0.00053 1.94377 A27 1.94630 -0.00013 -0.00123 -0.00004 -0.00127 1.94502 A28 1.88326 -0.00017 0.00251 -0.00250 0.00001 1.88327 A29 1.87213 -0.00001 0.00012 -0.00002 0.00010 1.87223 A30 1.87213 -0.00001 0.00012 -0.00002 0.00010 1.87223 A31 1.95465 0.00002 0.00043 0.00017 0.00060 1.95525 A32 1.94932 -0.00004 -0.00019 -0.00019 -0.00038 1.94894 A33 1.93383 0.00017 0.00046 0.00076 0.00122 1.93505 A34 1.87023 0.00000 -0.00140 0.00027 -0.00114 1.86909 A35 1.87082 -0.00010 -0.00059 -0.00051 -0.00110 1.86972 A36 1.88112 -0.00005 0.00126 -0.00056 0.00071 1.88183 A37 2.00448 0.00014 -0.00002 0.00123 0.00121 2.00569 A38 2.00448 0.00014 -0.00002 0.00123 0.00121 2.00569 A39 1.93764 -0.00014 0.00073 -0.00029 0.00044 1.93808 D1 -0.97441 -0.00005 -0.02603 -0.00693 -0.03297 -1.00738 D2 2.16218 -0.00010 -0.02756 -0.00937 -0.03693 2.12525 D3 1.12344 -0.00008 -0.02767 -0.00661 -0.03428 1.08916 D4 -2.02316 -0.00012 -0.02920 -0.00905 -0.03825 -2.06140 D5 -3.07183 -0.00008 -0.02782 -0.00662 -0.03444 -3.10627 D6 0.06476 -0.00012 -0.02935 -0.00906 -0.03841 0.02635 D7 3.11714 0.00003 -0.00179 0.00188 0.00010 3.11724 D8 0.03812 0.00000 0.00053 0.00111 0.00165 0.03977 D9 -0.01954 0.00007 -0.00029 0.00428 0.00399 -0.01555 D10 -3.09855 0.00004 0.00203 0.00351 0.00554 -3.09301 D11 -3.13235 0.00002 0.00216 0.00042 0.00257 -3.12977 D12 0.00289 0.00003 0.00006 0.00252 0.00258 0.00547 D13 0.00431 -0.00002 0.00065 -0.00199 -0.00134 0.00297 D14 3.13955 -0.00001 -0.00145 0.00011 -0.00134 3.13821 D15 0.01954 -0.00007 0.00029 -0.00428 -0.00399 0.01555 D16 -3.11714 -0.00003 0.00179 -0.00188 -0.00010 -3.11724 D17 3.09855 -0.00004 -0.00203 -0.00351 -0.00554 3.09301 D18 -0.03812 0.00000 -0.00053 -0.00111 -0.00165 -0.03977 D19 -0.46288 0.00005 -0.00063 0.00140 0.00077 -0.46211 D20 -2.74132 -0.00002 -0.00168 -0.00065 -0.00232 -2.74364 D21 2.74132 0.00002 0.00168 0.00065 0.00232 2.74364 D22 0.46288 -0.00005 0.00063 -0.00140 -0.00077 0.46211 D23 -0.00431 0.00002 -0.00065 0.00199 0.00134 -0.00297 D24 -3.13955 0.00001 0.00145 -0.00011 0.00134 -3.13821 D25 3.13235 -0.00002 -0.00216 -0.00042 -0.00257 3.12977 D26 -0.00289 -0.00003 -0.00006 -0.00252 -0.00258 -0.00547 D27 -1.12344 0.00008 0.02767 0.00661 0.03428 -1.08916 D28 0.97441 0.00005 0.02603 0.00693 0.03297 1.00738 D29 3.07183 0.00008 0.02782 0.00662 0.03444 3.10627 D30 2.02316 0.00012 0.02920 0.00905 0.03825 2.06140 D31 -2.16218 0.00010 0.02756 0.00937 0.03693 -2.12525 D32 -0.06476 0.00012 0.02935 0.00906 0.03841 -0.02635 D33 -0.01053 0.00002 0.00099 0.00028 0.00127 -0.00926 D34 3.11397 0.00000 -0.00264 0.00055 -0.00210 3.11187 D35 3.12466 0.00004 -0.00113 0.00240 0.00127 3.12593 D36 -0.03403 0.00002 -0.00476 0.00267 -0.00209 -0.03612 D37 0.01053 -0.00002 -0.00099 -0.00028 -0.00127 0.00926 D38 -3.12466 -0.00004 0.00113 -0.00240 -0.00127 -3.12593 D39 -3.11397 0.00000 0.00264 -0.00055 0.00210 -3.11187 D40 0.03403 -0.00002 0.00476 -0.00267 0.00209 0.03612 D41 0.52846 0.00002 0.00075 0.00062 0.00138 0.52983 D42 2.63090 0.00000 0.00303 -0.00091 0.00212 2.63302 D43 -1.56191 0.00001 0.00189 -0.00015 0.00175 -1.56017 D44 -2.63090 0.00000 -0.00303 0.00091 -0.00212 -2.63302 D45 -0.52846 -0.00002 -0.00075 -0.00062 -0.00138 -0.52983 D46 1.56191 -0.00001 -0.00189 0.00015 -0.00175 1.56017 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.073145 0.001800 NO RMS Displacement 0.015791 0.001200 NO Predicted change in Energy=-2.252113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005206 -0.016106 -0.038569 2 6 0 -0.019204 -0.013960 1.467901 3 6 0 1.187512 -0.039865 2.188706 4 6 0 1.166218 -0.008006 3.594027 5 6 0 -0.062121 0.030142 4.248301 6 6 0 -1.274132 0.041444 3.560968 7 6 0 -1.221615 0.024317 2.168678 8 1 0 -2.148476 0.047341 1.603136 9 6 0 -2.592020 0.044693 4.295748 10 1 0 -2.509258 0.552321 5.259110 11 1 0 -3.369210 0.548002 3.716734 12 1 0 -2.942385 -0.973801 4.493947 13 1 0 -0.068360 0.057790 5.333950 14 6 0 2.455070 -0.003747 4.374086 15 1 0 3.041638 -0.915164 4.204533 16 1 0 3.091152 0.844088 4.099240 17 1 0 2.260687 0.058358 5.444998 18 7 0 2.414447 -0.019532 1.504571 19 1 0 2.385915 -0.397024 0.568834 20 1 0 3.196338 -0.392953 2.022376 21 1 0 0.560972 0.831379 -0.438791 22 1 0 0.449565 -0.928185 -0.444507 23 1 0 -1.018523 0.041886 -0.436464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506536 0.000000 3 C 2.526637 1.405843 0.000000 4 C 3.816812 2.434271 1.405843 0.000000 5 C 4.287497 2.781081 2.410065 1.392245 0.000000 6 C 3.817087 2.441075 2.819469 2.441075 1.393385 7 C 2.520561 1.392245 2.410065 2.781081 2.381027 8 H 2.700523 2.134442 3.388113 3.867028 3.368986 9 C 5.047931 3.823551 4.328006 3.823551 2.530385 10 H 5.887171 4.571029 4.841918 4.073769 2.698682 11 H 5.073169 4.073769 4.841918 4.571029 3.389333 12 H 5.485244 4.315465 4.821039 4.315465 3.060092 13 H 5.373399 3.867028 3.388113 2.134442 1.086020 14 C 5.052192 3.816812 2.526637 1.506536 2.520561 15 H 5.300517 4.203579 2.875324 2.170911 3.244817 16 H 5.239163 4.163473 2.838196 2.164873 3.260040 17 H 5.933745 4.584805 3.429984 2.151362 2.613105 18 N 2.869846 2.433933 1.404928 2.433933 3.696472 19 H 2.496297 2.596085 2.046391 3.284933 4.440025 20 H 3.826146 3.284933 2.046391 2.596085 3.968791 21 H 1.094973 2.164873 2.838196 4.163473 4.795733 22 H 1.097037 2.170911 2.875324 4.203579 4.816913 23 H 1.090180 2.151362 3.429984 4.584805 4.781407 6 7 8 9 10 6 C 0.000000 7 C 1.393385 0.000000 8 H 2.144206 1.086020 0.000000 9 C 1.508887 2.530385 2.728900 0.000000 10 H 2.161068 3.389333 3.708276 1.092063 0.000000 11 H 2.161068 2.698682 2.491615 1.092063 1.765916 12 H 2.164310 3.060092 3.166987 1.095157 1.761284 13 H 2.144206 3.368986 4.271529 2.728900 2.491615 14 C 3.817087 4.287497 5.373399 5.047931 5.073169 15 H 4.467118 4.816913 5.884807 5.715570 5.837644 16 H 4.470982 4.795733 5.858245 5.742481 5.726694 17 H 4.005596 4.781407 5.848140 4.986956 4.799056 18 N 4.223517 3.696472 4.564477 5.732320 6.218235 19 H 4.747743 3.968791 4.672038 6.234166 6.845631 20 H 4.747743 4.440025 5.379280 6.234166 6.627504 21 H 4.470982 3.260040 3.482139 5.742481 6.478446 22 H 4.467118 3.244817 3.448812 5.715570 6.593768 23 H 4.005596 2.613105 2.331693 4.986956 5.909517 11 12 13 14 15 11 H 0.000000 12 H 1.761284 0.000000 13 H 3.708276 3.166987 0.000000 14 C 5.887171 5.485244 2.700523 0.000000 15 H 6.593768 5.991304 3.448812 1.097037 0.000000 16 H 6.478446 6.313801 3.482139 1.094973 1.763096 17 H 5.909517 5.389046 2.331693 1.090180 1.759654 18 N 6.218235 6.208272 4.564477 2.869846 2.912957 19 H 6.627504 6.643039 5.379280 3.826146 3.730516 20 H 6.845631 6.643039 4.672038 2.496297 2.249099 21 H 5.726694 6.313801 5.858245 5.239163 5.546582 22 H 5.837644 5.991304 5.884807 5.300517 5.322836 23 H 4.799056 5.389046 5.848140 5.933745 6.240168 16 17 18 19 20 16 H 0.000000 17 H 1.765817 0.000000 18 N 2.817104 3.944194 0.000000 19 H 3.808081 4.898982 1.009415 0.000000 20 H 2.419648 3.576795 1.009415 1.664207 0.000000 21 H 5.195738 6.172970 2.817104 2.419648 3.808081 22 H 5.546582 6.240168 2.912957 2.249099 3.730516 23 H 6.172970 6.733875 3.944194 3.576795 4.898982 21 22 23 21 H 0.000000 22 H 1.763096 0.000000 23 H 1.765817 1.759654 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026613 -1.129251 2.526096 2 6 0 -0.005083 -0.383724 1.217135 3 6 0 0.004492 -1.087205 0.000000 4 6 0 -0.005083 -0.383724 -1.217135 5 6 0 -0.005083 1.008267 -1.190513 6 6 0 0.000580 1.732262 0.000000 7 6 0 -0.005083 1.008267 1.190513 8 1 0 -0.015746 1.542892 2.135765 9 6 0 0.038754 3.240665 0.000000 10 1 0 -0.455632 3.651239 -0.882958 11 1 0 -0.455632 3.651239 0.882958 12 1 0 1.067917 3.615087 0.000000 13 1 0 -0.015746 1.542892 -2.135765 14 6 0 -0.026613 -1.129251 -2.526096 15 1 0 0.868463 -1.748941 -2.661418 16 1 0 -0.892882 -1.795129 -2.597869 17 1 0 -0.067663 -0.436580 -3.366938 18 7 0 -0.054398 -2.490898 0.000000 19 1 0 0.309093 -2.931802 0.832104 20 1 0 0.309093 -2.931802 -0.832104 21 1 0 -0.892882 -1.795129 2.597869 22 1 0 0.868463 -1.748941 2.661418 23 1 0 -0.067663 -0.436580 3.366938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7393199 1.2577229 0.7405053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A' symmetry. There are 156 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 150 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9294536665 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.19D-06 NBF= 198 150 NBsUse= 347 1.00D-06 EigRej= 8.76D-07 NBFU= 197 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/124509/Gau-17148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001217 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.678983572 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000464 -0.000059215 -0.000101227 2 6 0.000253239 -0.000134162 0.000346425 3 6 0.000056021 0.000168653 -0.000031707 4 6 -0.000161237 -0.000136244 -0.000396963 5 6 -0.000186541 0.000156926 0.000082751 6 6 0.000411608 -0.000100624 -0.000229210 7 6 -0.000168834 0.000157015 0.000114509 8 1 -0.000012706 -0.000087919 0.000029194 9 6 0.000158227 -0.000035297 -0.000088121 10 1 -0.000095646 0.000067712 0.000020172 11 1 -0.000067603 0.000067853 0.000070468 12 1 -0.000029222 -0.000006848 0.000016312 13 1 -0.000031304 -0.000088012 -0.000004163 14 6 0.000086494 -0.000058783 0.000053074 15 1 -0.000022894 0.000001638 -0.000003540 16 1 -0.000017859 0.000036998 0.000052631 17 1 0.000025656 0.000016999 0.000017480 18 7 -0.000197049 -0.000083320 0.000110098 19 1 0.000053551 0.000030730 0.000020862 20 1 0.000010333 0.000030513 -0.000056652 21 1 -0.000054247 0.000036815 -0.000012634 22 1 -0.000009028 0.000001708 0.000021329 23 1 -0.000001422 0.000016863 -0.000031086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411608 RMS 0.000119714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248605 RMS 0.000063458 Search for a local minimum. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.55D-05 DEPred=-2.25D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 9.0148D-01 3.7603D-01 Trust test= 1.13D+00 RLast= 1.25D-01 DXMaxT set to 5.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00221 0.00575 0.00620 0.01812 0.01911 Eigenvalues --- 0.01943 0.01968 0.02548 0.02752 0.02766 Eigenvalues --- 0.02842 0.02871 0.02996 0.04598 0.06971 Eigenvalues --- 0.06979 0.07068 0.07073 0.07088 0.07113 Eigenvalues --- 0.15906 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16089 0.16393 0.23450 0.23843 Eigenvalues --- 0.24948 0.24994 0.24999 0.25032 0.25319 Eigenvalues --- 0.30907 0.30960 0.31509 0.32169 0.32171 Eigenvalues --- 0.32177 0.32191 0.32204 0.32217 0.32290 Eigenvalues --- 0.32313 0.32819 0.33384 0.33862 0.45457 Eigenvalues --- 0.45481 0.49241 0.49514 0.51659 0.55214 Eigenvalues --- 0.55366 0.57916 0.57958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.78914368D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53950 -0.87397 0.33448 Iteration 1 RMS(Cart)= 0.00430526 RMS(Int)= 0.00001429 Iteration 2 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 1.60D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84694 0.00012 0.00027 0.00012 0.00039 2.84733 R2 2.06920 0.00001 0.00020 -0.00013 0.00007 2.06927 R3 2.07310 -0.00001 0.00011 -0.00017 -0.00006 2.07304 R4 2.06014 0.00001 -0.00002 0.00010 0.00008 2.06023 R5 2.65666 -0.00017 -0.00055 0.00020 -0.00036 2.65630 R6 2.63096 0.00001 -0.00026 0.00022 -0.00004 2.63092 R7 2.65666 -0.00017 -0.00055 0.00020 -0.00036 2.65630 R8 2.65493 -0.00015 -0.00035 -0.00019 -0.00054 2.65439 R9 2.63096 0.00001 -0.00026 0.00022 -0.00004 2.63092 R10 2.84694 0.00012 0.00027 0.00012 0.00039 2.84733 R11 2.63312 -0.00025 -0.00066 0.00009 -0.00057 2.63255 R12 2.05228 -0.00001 0.00019 -0.00022 -0.00003 2.05225 R13 2.63312 -0.00025 -0.00066 0.00009 -0.00057 2.63255 R14 2.85138 0.00004 0.00008 0.00004 0.00012 2.85151 R15 2.05228 -0.00001 0.00019 -0.00022 -0.00003 2.05225 R16 2.06370 0.00004 0.00013 0.00003 0.00016 2.06387 R17 2.06370 0.00004 0.00013 0.00003 0.00016 2.06387 R18 2.06955 0.00002 0.00023 -0.00017 0.00006 2.06961 R19 2.07310 -0.00001 0.00011 -0.00017 -0.00006 2.07304 R20 2.06920 0.00001 0.00020 -0.00013 0.00007 2.06927 R21 2.06014 0.00001 -0.00002 0.00010 0.00008 2.06023 R22 1.90752 -0.00003 0.00005 -0.00015 -0.00010 1.90742 R23 1.90752 -0.00003 0.00005 -0.00015 -0.00010 1.90742 A1 1.94894 0.00001 -0.00012 0.00020 0.00008 1.94902 A2 1.95525 -0.00002 0.00012 -0.00011 0.00001 1.95526 A3 1.93505 0.00003 0.00044 -0.00029 0.00016 1.93521 A4 1.86909 0.00003 0.00005 0.00020 0.00025 1.86934 A5 1.88183 -0.00005 -0.00021 -0.00025 -0.00046 1.88137 A6 1.86972 0.00000 -0.00031 0.00026 -0.00006 1.86966 A7 2.09983 0.00006 -0.00014 0.00042 0.00027 2.10010 A8 2.10759 -0.00011 -0.00006 -0.00051 -0.00057 2.10703 A9 2.07573 0.00006 0.00019 0.00009 0.00028 2.07602 A10 2.09337 -0.00007 -0.00013 -0.00012 -0.00025 2.09312 A11 2.09402 0.00004 0.00007 0.00009 0.00016 2.09418 A12 2.09402 0.00004 0.00007 0.00009 0.00016 2.09418 A13 2.07573 0.00006 0.00019 0.00009 0.00028 2.07602 A14 2.09983 0.00006 -0.00014 0.00042 0.00027 2.10010 A15 2.10759 -0.00011 -0.00006 -0.00051 -0.00057 2.10703 A16 2.13629 -0.00008 -0.00033 -0.00007 -0.00040 2.13589 A17 2.06638 0.00007 0.00047 -0.00004 0.00043 2.06681 A18 2.08049 0.00001 -0.00014 0.00012 -0.00002 2.08047 A19 2.04880 0.00012 0.00043 0.00010 0.00054 2.04934 A20 2.11710 -0.00006 -0.00022 -0.00005 -0.00027 2.11683 A21 2.11710 -0.00006 -0.00022 -0.00005 -0.00027 2.11683 A22 2.13629 -0.00008 -0.00033 -0.00007 -0.00040 2.13589 A23 2.06638 0.00007 0.00047 -0.00004 0.00043 2.06681 A24 2.08049 0.00001 -0.00014 0.00012 -0.00002 2.08047 A25 1.94377 0.00008 0.00060 -0.00010 0.00050 1.94428 A26 1.94377 0.00008 0.00060 -0.00010 0.00050 1.94428 A27 1.94502 0.00002 -0.00010 0.00042 0.00032 1.94534 A28 1.88327 -0.00014 -0.00118 -0.00011 -0.00128 1.88199 A29 1.87223 -0.00003 0.00000 -0.00007 -0.00007 1.87216 A30 1.87223 -0.00003 0.00000 -0.00007 -0.00007 1.87216 A31 1.95525 -0.00002 0.00012 -0.00011 0.00001 1.95526 A32 1.94894 0.00001 -0.00012 0.00020 0.00008 1.94902 A33 1.93505 0.00003 0.00044 -0.00029 0.00016 1.93521 A34 1.86909 0.00003 0.00005 0.00020 0.00025 1.86934 A35 1.86972 0.00000 -0.00031 0.00026 -0.00006 1.86966 A36 1.88183 -0.00005 -0.00021 -0.00025 -0.00046 1.88137 A37 2.00569 0.00007 0.00066 0.00020 0.00086 2.00655 A38 2.00569 0.00007 0.00066 0.00020 0.00086 2.00655 A39 1.93808 -0.00006 -0.00011 0.00026 0.00015 1.93823 D1 -1.00738 -0.00003 -0.00552 -0.00177 -0.00729 -1.01466 D2 2.12525 -0.00004 -0.00694 -0.00158 -0.00852 2.11672 D3 1.08916 0.00000 -0.00545 -0.00145 -0.00690 1.08226 D4 -2.06140 -0.00001 -0.00688 -0.00126 -0.00814 -2.06954 D5 -3.10627 0.00000 -0.00547 -0.00140 -0.00687 -3.11313 D6 0.02635 -0.00001 -0.00689 -0.00121 -0.00810 0.01825 D7 3.11724 0.00005 0.00090 0.00129 0.00219 3.11942 D8 0.03977 0.00001 0.00064 0.00033 0.00097 0.04074 D9 -0.01555 0.00006 0.00229 0.00111 0.00340 -0.01214 D10 -3.09301 0.00003 0.00203 0.00015 0.00219 -3.09083 D11 -3.12977 -0.00001 0.00037 -0.00028 0.00009 -3.12969 D12 0.00547 0.00003 0.00136 0.00025 0.00162 0.00709 D13 0.00297 -0.00002 -0.00103 -0.00010 -0.00113 0.00184 D14 3.13821 0.00001 -0.00004 0.00044 0.00040 3.13861 D15 0.01555 -0.00006 -0.00229 -0.00111 -0.00340 0.01214 D16 -3.11724 -0.00005 -0.00090 -0.00129 -0.00219 -3.11942 D17 3.09301 -0.00003 -0.00203 -0.00015 -0.00219 3.09083 D18 -0.03977 -0.00001 -0.00064 -0.00033 -0.00097 -0.04074 D19 -0.46211 0.00004 0.00071 0.00087 0.00159 -0.46052 D20 -2.74364 -0.00001 -0.00046 0.00008 -0.00038 -2.74402 D21 2.74364 0.00001 0.00046 -0.00008 0.00038 2.74402 D22 0.46211 -0.00004 -0.00071 -0.00087 -0.00159 0.46052 D23 -0.00297 0.00002 0.00103 0.00010 0.00113 -0.00184 D24 -3.13821 -0.00001 0.00004 -0.00044 -0.00040 -3.13861 D25 3.12977 0.00001 -0.00037 0.00028 -0.00009 3.12969 D26 -0.00547 -0.00003 -0.00136 -0.00025 -0.00162 -0.00709 D27 -1.08916 0.00000 0.00545 0.00145 0.00690 -1.08226 D28 1.00738 0.00003 0.00552 0.00177 0.00729 1.01466 D29 3.10627 0.00000 0.00547 0.00140 0.00687 3.11313 D30 2.06140 0.00001 0.00688 0.00126 0.00814 2.06954 D31 -2.12525 0.00004 0.00694 0.00158 0.00852 -2.11672 D32 -0.02635 0.00001 0.00689 0.00121 0.00810 -0.01825 D33 -0.00926 0.00002 0.00022 0.00088 0.00110 -0.00817 D34 3.11187 0.00003 0.00012 0.00104 0.00116 3.11303 D35 3.12593 0.00006 0.00122 0.00142 0.00264 3.12857 D36 -0.03612 0.00006 0.00112 0.00159 0.00270 -0.03342 D37 0.00926 -0.00002 -0.00022 -0.00088 -0.00110 0.00817 D38 -3.12593 -0.00006 -0.00122 -0.00142 -0.00264 -3.12857 D39 -3.11187 -0.00003 -0.00012 -0.00104 -0.00116 -3.11303 D40 0.03612 -0.00006 -0.00112 -0.00159 -0.00270 0.03342 D41 0.52983 0.00002 0.00039 0.00005 0.00043 0.53027 D42 2.63302 -0.00003 -0.00028 -0.00022 -0.00051 2.63251 D43 -1.56017 0.00000 0.00005 -0.00009 -0.00004 -1.56020 D44 -2.63302 0.00003 0.00028 0.00022 0.00051 -2.63251 D45 -0.52983 -0.00002 -0.00039 -0.00005 -0.00043 -0.53027 D46 1.56017 0.00000 -0.00005 0.00009 0.00004 1.56020 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.019792 0.001800 NO RMS Displacement 0.004306 0.001200 NO Predicted change in Energy=-1.829717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005658 -0.018319 -0.038606 2 6 0 -0.018992 -0.015146 1.468074 3 6 0 1.187712 -0.039355 2.188593 4 6 0 1.166185 -0.009193 3.593760 5 6 0 -0.062027 0.029740 4.248178 6 6 0 -1.273575 0.042110 3.560656 7 6 0 -1.221461 0.023916 2.168664 8 1 0 -2.148517 0.045241 1.603411 9 6 0 -2.591517 0.047682 4.295459 10 1 0 -2.508718 0.556279 5.258406 11 1 0 -3.368337 0.551961 3.716628 12 1 0 -2.943547 -0.970094 4.494584 13 1 0 -0.068611 0.055689 5.333850 14 6 0 2.454870 -0.005959 4.374499 15 1 0 3.044693 -0.914055 4.198738 16 1 0 3.087998 0.846251 4.106293 17 1 0 2.259989 0.047886 5.445812 18 7 0 2.414369 -0.017118 1.504608 19 1 0 2.386937 -0.393021 0.568255 20 1 0 3.197359 -0.388950 2.021794 21 1 0 0.553309 0.833519 -0.439825 22 1 0 0.456098 -0.927058 -0.444064 23 1 0 -1.019558 0.031413 -0.436254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506743 0.000000 3 C 2.526854 1.405655 0.000000 4 C 3.816724 2.433766 1.405655 0.000000 5 C 4.287425 2.780799 2.410086 1.392223 0.000000 6 C 3.816537 2.440524 2.819065 2.440524 1.393086 7 C 2.520318 1.392223 2.410086 2.780799 2.380903 8 H 2.700390 2.134676 3.388218 3.866743 3.368750 9 C 5.047291 3.823080 4.327705 3.823080 2.529995 10 H 5.886749 4.570764 4.841707 4.073784 2.698907 11 H 5.072930 4.073784 4.841707 4.570764 3.389240 12 H 5.485151 4.315635 4.821946 4.315635 3.059990 13 H 5.373335 3.866743 3.388218 2.134676 1.086002 14 C 5.052708 3.816724 2.526854 1.506743 2.520318 15 H 5.297364 4.201276 2.873005 2.171075 3.247291 16 H 5.243890 4.166004 2.841295 2.165142 3.257220 17 H 5.934340 4.584771 3.430287 2.151689 2.612741 18 N 2.870199 2.433636 1.404642 2.433636 3.696202 19 H 2.496636 2.596335 2.046636 3.285003 4.440494 20 H 3.826478 3.285003 2.046636 2.596335 3.969343 21 H 1.095010 2.165142 2.841295 4.166004 4.796048 22 H 1.097005 2.171075 2.873005 4.201276 4.816747 23 H 1.090225 2.151689 3.430287 4.584771 4.781294 6 7 8 9 10 6 C 0.000000 7 C 1.393086 0.000000 8 H 2.143908 1.086002 0.000000 9 C 1.508952 2.529995 2.728255 0.000000 10 H 2.161551 3.389240 3.708084 1.092151 0.000000 11 H 2.161551 2.698907 2.492069 1.092151 1.765232 12 H 2.164621 3.059990 3.165732 1.095191 1.761339 13 H 2.143908 3.368750 4.271100 2.728255 2.492069 14 C 3.816537 4.287425 5.373335 5.047291 5.072930 15 H 4.468650 4.816747 5.884335 5.718492 5.841674 16 H 4.468522 4.796048 5.858936 5.738501 5.721423 17 H 4.004988 4.781294 5.847990 4.986023 4.799391 18 N 4.222769 3.696202 4.564382 5.731662 6.217441 19 H 4.747963 3.969343 4.672684 6.234684 6.845884 20 H 4.747963 4.440494 5.379773 6.234684 6.627852 21 H 4.468522 3.257220 3.477940 5.738501 6.474775 22 H 4.468650 3.247291 3.452758 5.718492 6.596104 23 H 4.004988 2.612741 2.331303 4.986023 5.909503 11 12 13 14 15 11 H 0.000000 12 H 1.761339 0.000000 13 H 3.708084 3.165732 0.000000 14 C 5.886749 5.485151 2.700390 0.000000 15 H 6.596104 5.995805 3.452758 1.097005 0.000000 16 H 6.474775 6.311055 3.477940 1.095010 1.763264 17 H 5.909503 5.386827 2.331303 1.090225 1.759627 18 N 6.217441 6.209298 4.564382 2.870199 2.908632 19 H 6.627852 6.645535 5.379773 3.826478 3.726195 20 H 6.845884 6.645535 4.672684 2.496636 2.244577 21 H 5.721423 6.311055 5.858936 5.243890 5.547727 22 H 5.841674 5.995805 5.884335 5.297364 5.315694 23 H 4.799391 5.386827 5.847990 5.934340 6.236600 16 17 18 19 20 16 H 0.000000 17 H 1.765587 0.000000 18 N 2.822755 3.944763 0.000000 19 H 3.813790 4.899090 1.009362 0.000000 20 H 2.425452 3.576785 1.009362 1.664204 0.000000 21 H 5.204997 6.178244 2.822755 2.425452 3.813790 22 H 5.547727 6.236600 2.908632 2.244577 3.726195 23 H 6.178244 6.734567 3.944763 3.576785 4.899090 21 22 23 21 H 0.000000 22 H 1.763264 0.000000 23 H 1.765587 1.759627 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025064 -1.128848 2.526354 2 6 0 -0.004150 -0.383781 1.216883 3 6 0 0.003327 -1.087348 0.000000 4 6 0 -0.004150 -0.383781 -1.216883 5 6 0 -0.004150 1.008190 -1.190451 6 6 0 0.000840 1.731715 0.000000 7 6 0 -0.004150 1.008190 1.190451 8 1 0 -0.012805 1.543086 2.135550 9 6 0 0.037545 3.240221 0.000000 10 1 0 -0.457584 3.650866 -0.882616 11 1 0 -0.457584 3.650866 0.882616 12 1 0 1.066256 3.615985 0.000000 13 1 0 -0.012805 1.543086 -2.135550 14 6 0 -0.025064 -1.128848 -2.526354 15 1 0 0.866169 -1.754815 -2.657847 16 1 0 -0.895907 -1.788303 -2.602499 17 1 0 -0.057447 -0.435755 -3.367284 18 7 0 -0.058249 -2.490640 0.000000 19 1 0 0.303368 -2.932965 0.832102 20 1 0 0.303368 -2.932965 -0.832102 21 1 0 -0.895907 -1.788303 2.602499 22 1 0 0.866169 -1.754815 2.657847 23 1 0 -0.057447 -0.435755 3.367284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7392054 1.2580160 0.7405737 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A' symmetry. There are 156 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 150 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9508294656 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.19D-06 NBF= 198 150 NBsUse= 347 1.00D-06 EigRej= 8.77D-07 NBFU= 197 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/124509/Gau-17148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000197 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -405.678986266 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004842 -0.000029306 -0.000046793 2 6 0.000056383 -0.000011735 0.000029477 3 6 0.000057696 0.000027501 -0.000032245 4 6 0.000004594 -0.000011995 -0.000063409 5 6 -0.000044516 0.000041118 0.000069177 6 6 0.000021490 -0.000036892 -0.000011878 7 6 -0.000082347 0.000040928 0.000001326 8 1 0.000008738 -0.000029529 0.000001885 9 6 0.000010612 0.000006821 -0.000005936 10 1 -0.000007742 0.000006844 -0.000004256 11 1 -0.000000466 0.000006880 0.000008794 12 1 -0.000012661 0.000007850 0.000007037 13 1 0.000003060 -0.000029557 -0.000008297 14 6 0.000042420 -0.000029117 0.000020606 15 1 -0.000011552 0.000007165 -0.000004835 16 1 -0.000000030 0.000002663 0.000008723 17 1 -0.000005082 0.000010005 -0.000016074 18 7 -0.000052710 -0.000044221 0.000029512 19 1 0.000002257 0.000022323 -0.000002731 20 1 0.000003457 0.000022329 -0.000000579 21 1 -0.000007443 0.000002626 -0.000004571 22 1 -0.000001977 0.000007213 0.000012339 23 1 0.000010978 0.000010086 0.000012731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082347 RMS 0.000026680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059309 RMS 0.000014560 Search for a local minimum. Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.69D-06 DEPred=-1.83D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 9.0148D-01 8.5130D-02 Trust test= 1.47D+00 RLast= 2.84D-02 DXMaxT set to 5.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00575 0.00620 0.01801 0.01911 Eigenvalues --- 0.01943 0.01970 0.02279 0.02625 0.02752 Eigenvalues --- 0.02771 0.02842 0.02880 0.04512 0.06900 Eigenvalues --- 0.06970 0.07016 0.07070 0.07072 0.07081 Eigenvalues --- 0.15622 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16060 0.16092 0.16580 0.23194 0.23451 Eigenvalues --- 0.24950 0.24994 0.24999 0.25034 0.25060 Eigenvalues --- 0.30648 0.30907 0.31424 0.32160 0.32171 Eigenvalues --- 0.32181 0.32191 0.32204 0.32236 0.32275 Eigenvalues --- 0.32313 0.32921 0.33384 0.34681 0.45456 Eigenvalues --- 0.45457 0.49240 0.49352 0.52020 0.54417 Eigenvalues --- 0.55366 0.57959 0.59344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.71716116D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34841 -0.45270 0.14593 -0.04164 Iteration 1 RMS(Cart)= 0.00103367 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 8.57D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84733 0.00003 0.00012 0.00000 0.00012 2.84746 R2 2.06927 0.00000 -0.00004 0.00005 0.00002 2.06929 R3 2.07304 -0.00001 -0.00005 0.00001 -0.00004 2.07300 R4 2.06023 -0.00001 0.00002 -0.00006 -0.00004 2.06019 R5 2.65630 -0.00001 -0.00005 -0.00001 -0.00006 2.65624 R6 2.63092 0.00006 0.00004 0.00008 0.00013 2.63105 R7 2.65630 -0.00001 -0.00005 -0.00001 -0.00006 2.65624 R8 2.65439 -0.00005 -0.00013 -0.00006 -0.00019 2.65420 R9 2.63092 0.00006 0.00004 0.00008 0.00013 2.63105 R10 2.84733 0.00003 0.00012 0.00000 0.00012 2.84746 R11 2.63255 0.00001 -0.00010 0.00008 -0.00001 2.63254 R12 2.05225 -0.00001 -0.00006 0.00003 -0.00003 2.05222 R13 2.63255 0.00001 -0.00010 0.00008 -0.00001 2.63254 R14 2.85151 0.00001 0.00002 0.00004 0.00006 2.85157 R15 2.05225 -0.00001 -0.00006 0.00003 -0.00003 2.05222 R16 2.06387 0.00000 0.00003 -0.00002 0.00001 2.06388 R17 2.06387 0.00000 0.00003 -0.00002 0.00001 2.06388 R18 2.06961 0.00000 -0.00003 0.00003 0.00000 2.06961 R19 2.07304 -0.00001 -0.00005 0.00001 -0.00004 2.07300 R20 2.06927 0.00000 -0.00004 0.00005 0.00002 2.06929 R21 2.06023 -0.00001 0.00002 -0.00006 -0.00004 2.06019 R22 1.90742 -0.00001 -0.00005 0.00002 -0.00002 1.90739 R23 1.90742 -0.00001 -0.00005 0.00002 -0.00002 1.90739 A1 1.94902 0.00001 0.00006 0.00002 0.00008 1.94910 A2 1.95526 -0.00001 -0.00003 -0.00002 -0.00005 1.95520 A3 1.93521 -0.00001 -0.00005 -0.00006 -0.00011 1.93510 A4 1.86934 0.00000 0.00012 -0.00004 0.00008 1.86942 A5 1.88137 0.00000 -0.00016 0.00005 -0.00011 1.88126 A6 1.86966 0.00001 0.00006 0.00006 0.00012 1.86978 A7 2.10010 -0.00001 0.00013 -0.00014 -0.00002 2.10008 A8 2.10703 -0.00001 -0.00021 0.00014 -0.00007 2.10696 A9 2.07602 0.00002 0.00008 0.00001 0.00009 2.07610 A10 2.09312 -0.00001 -0.00007 0.00001 -0.00006 2.09305 A11 2.09418 0.00000 0.00005 -0.00001 0.00004 2.09422 A12 2.09418 0.00000 0.00005 -0.00001 0.00004 2.09422 A13 2.07602 0.00002 0.00008 0.00001 0.00009 2.07610 A14 2.10010 -0.00001 0.00013 -0.00014 -0.00002 2.10008 A15 2.10703 -0.00001 -0.00021 0.00014 -0.00007 2.10696 A16 2.13589 -0.00002 -0.00011 0.00002 -0.00009 2.13580 A17 2.06681 0.00000 0.00008 -0.00005 0.00003 2.06684 A18 2.08047 0.00001 0.00003 0.00003 0.00006 2.08053 A19 2.04934 0.00001 0.00014 -0.00007 0.00008 2.04942 A20 2.11683 0.00000 -0.00007 0.00004 -0.00004 2.11680 A21 2.11683 0.00000 -0.00007 0.00004 -0.00004 2.11680 A22 2.13589 -0.00002 -0.00011 0.00002 -0.00009 2.13580 A23 2.06681 0.00000 0.00008 -0.00005 0.00003 2.06684 A24 2.08047 0.00001 0.00003 0.00003 0.00006 2.08053 A25 1.94428 0.00000 0.00008 -0.00008 0.00000 1.94428 A26 1.94428 0.00000 0.00008 -0.00008 0.00000 1.94428 A27 1.94534 0.00002 0.00017 0.00009 0.00026 1.94560 A28 1.88199 -0.00001 -0.00030 0.00006 -0.00024 1.88175 A29 1.87216 -0.00001 -0.00003 0.00000 -0.00002 1.87214 A30 1.87216 -0.00001 -0.00003 0.00000 -0.00002 1.87214 A31 1.95526 -0.00001 -0.00003 -0.00002 -0.00005 1.95520 A32 1.94902 0.00001 0.00006 0.00002 0.00008 1.94910 A33 1.93521 -0.00001 -0.00005 -0.00006 -0.00011 1.93510 A34 1.86934 0.00000 0.00012 -0.00004 0.00008 1.86942 A35 1.86966 0.00001 0.00006 0.00006 0.00012 1.86978 A36 1.88137 0.00000 -0.00016 0.00005 -0.00011 1.88126 A37 2.00655 0.00002 0.00017 0.00017 0.00034 2.00689 A38 2.00655 0.00002 0.00017 0.00017 0.00034 2.00689 A39 1.93823 0.00000 0.00005 0.00025 0.00029 1.93852 D1 -1.01466 0.00000 -0.00063 -0.00019 -0.00082 -1.01548 D2 2.11672 0.00000 -0.00073 -0.00009 -0.00082 2.11590 D3 1.08226 0.00000 -0.00045 -0.00024 -0.00070 1.08156 D4 -2.06954 0.00000 -0.00056 -0.00014 -0.00070 -2.07025 D5 -3.11313 0.00000 -0.00043 -0.00023 -0.00066 -3.11379 D6 0.01825 0.00000 -0.00054 -0.00013 -0.00067 0.01759 D7 3.11942 0.00002 0.00065 0.00026 0.00091 3.12033 D8 0.04074 0.00001 0.00020 0.00044 0.00063 0.04137 D9 -0.01214 0.00002 0.00075 0.00016 0.00091 -0.01123 D10 -3.09083 0.00001 0.00030 0.00034 0.00064 -3.09018 D11 -3.12969 0.00000 -0.00011 -0.00014 -0.00025 -3.12994 D12 0.00709 0.00000 0.00030 -0.00001 0.00028 0.00737 D13 0.00184 0.00000 -0.00022 -0.00004 -0.00026 0.00158 D14 3.13861 0.00001 0.00019 0.00008 0.00028 3.13889 D15 0.01214 -0.00002 -0.00075 -0.00016 -0.00091 0.01123 D16 -3.11942 -0.00002 -0.00065 -0.00026 -0.00091 -3.12033 D17 3.09083 -0.00001 -0.00030 -0.00034 -0.00064 3.09018 D18 -0.04074 -0.00001 -0.00020 -0.00044 -0.00063 -0.04137 D19 -0.46052 0.00002 0.00044 0.00027 0.00070 -0.45982 D20 -2.74402 -0.00002 0.00001 -0.00045 -0.00044 -2.74446 D21 2.74402 0.00002 -0.00001 0.00045 0.00044 2.74446 D22 0.46052 -0.00002 -0.00044 -0.00027 -0.00070 0.45982 D23 -0.00184 0.00000 0.00022 0.00004 0.00026 -0.00158 D24 -3.13861 -0.00001 -0.00019 -0.00008 -0.00028 -3.13889 D25 3.12969 0.00000 0.00011 0.00014 0.00025 3.12994 D26 -0.00709 0.00000 -0.00030 0.00001 -0.00028 -0.00737 D27 -1.08226 0.00000 0.00045 0.00024 0.00070 -1.08156 D28 1.01466 0.00000 0.00063 0.00019 0.00082 1.01548 D29 3.11313 0.00000 0.00043 0.00023 0.00066 3.11379 D30 2.06954 0.00000 0.00056 0.00014 0.00070 2.07025 D31 -2.11672 0.00000 0.00073 0.00009 0.00082 -2.11590 D32 -0.01825 0.00000 0.00054 0.00013 0.00067 -0.01759 D33 -0.00817 0.00001 0.00031 0.00007 0.00038 -0.00779 D34 3.11303 0.00002 0.00047 0.00036 0.00083 3.11386 D35 3.12857 0.00002 0.00072 0.00020 0.00092 3.12949 D36 -0.03342 0.00002 0.00088 0.00049 0.00137 -0.03205 D37 0.00817 -0.00001 -0.00031 -0.00007 -0.00038 0.00779 D38 -3.12857 -0.00002 -0.00072 -0.00020 -0.00092 -3.12949 D39 -3.11303 -0.00002 -0.00047 -0.00036 -0.00083 -3.11386 D40 0.03342 -0.00002 -0.00088 -0.00049 -0.00137 0.03205 D41 0.53027 0.00000 0.00005 -0.00014 -0.00008 0.53019 D42 2.63251 -0.00001 -0.00022 -0.00016 -0.00038 2.63213 D43 -1.56020 0.00000 -0.00008 -0.00015 -0.00023 -1.56044 D44 -2.63251 0.00001 0.00022 0.00016 0.00038 -2.63213 D45 -0.53027 0.00000 -0.00005 0.00014 0.00008 -0.53019 D46 1.56020 0.00000 0.00008 0.00015 0.00023 1.56044 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003962 0.001800 NO RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-1.593245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005666 -0.019076 -0.038633 2 6 0 -0.018956 -0.015378 1.468113 3 6 0 1.187760 -0.038973 2.188565 4 6 0 1.166171 -0.009425 3.593711 5 6 0 -0.062068 0.029408 4.248227 6 6 0 -1.273579 0.041956 3.560659 7 6 0 -1.221523 0.023584 2.168674 8 1 0 -2.148573 0.044169 1.603414 9 6 0 -2.591546 0.048476 4.295473 10 1 0 -2.508511 0.557457 5.258205 11 1 0 -3.368060 0.553139 3.716551 12 1 0 -2.944365 -0.968942 4.495037 13 1 0 -0.068640 0.054616 5.333900 14 6 0 2.454890 -0.006716 4.374523 15 1 0 3.044862 -0.914501 4.197805 16 1 0 3.087849 0.845959 4.107355 17 1 0 2.259857 0.046019 5.445845 18 7 0 2.414315 -0.015843 1.504635 19 1 0 2.387315 -0.390925 0.567953 20 1 0 3.197809 -0.386853 2.021622 21 1 0 0.552328 0.833222 -0.440256 22 1 0 0.456981 -0.927501 -0.443716 23 1 0 -1.019650 0.029545 -0.436150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506809 0.000000 3 C 2.526870 1.405622 0.000000 4 C 3.816702 2.433666 1.405622 0.000000 5 C 4.287505 2.780809 2.410177 1.392289 0.000000 6 C 3.816573 2.440515 2.819110 2.440515 1.393078 7 C 2.520383 1.392289 2.410177 2.780809 2.380947 8 H 2.700439 2.134741 3.388279 3.866740 3.368792 9 C 5.047356 3.823121 4.327801 3.823121 2.529991 10 H 5.886689 4.570647 4.841574 4.073718 2.698884 11 H 5.072921 4.073718 4.841574 4.570647 3.389182 12 H 5.485650 4.316199 4.822771 4.316199 3.060271 13 H 5.373407 3.866740 3.388279 2.134741 1.085986 14 C 5.052765 3.816702 2.526870 1.506809 2.520383 15 H 5.296689 4.200789 2.872703 2.171077 3.247541 16 H 5.244744 4.166502 2.841689 2.165262 3.257081 17 H 5.934334 4.584660 3.430231 2.151656 2.612642 18 N 2.870190 2.433545 1.404540 2.433545 3.696190 19 H 2.496513 2.596433 2.046750 3.285109 4.440785 20 H 3.826507 3.285109 2.046750 2.596433 3.969614 21 H 1.095021 2.165262 2.841689 4.166502 4.796402 22 H 1.096983 2.171077 2.872703 4.200789 4.816577 23 H 1.090206 2.151656 3.430231 4.584660 4.781250 6 7 8 9 10 6 C 0.000000 7 C 1.393078 0.000000 8 H 2.143927 1.085986 0.000000 9 C 1.508983 2.529991 2.728264 0.000000 10 H 2.161588 3.389182 3.708169 1.092158 0.000000 11 H 2.161588 2.698884 2.492298 1.092158 1.765089 12 H 2.164834 3.060271 3.165622 1.095193 1.761332 13 H 2.143927 3.368792 4.271154 2.728264 2.492298 14 C 3.816573 4.287505 5.373407 5.047356 5.072921 15 H 4.468747 4.816577 5.884019 5.718912 5.842179 16 H 4.468485 4.796402 5.859412 5.738196 5.720746 17 H 4.004886 4.781250 5.847951 4.985927 4.799386 18 N 4.222693 3.696190 4.564352 5.731628 6.217087 19 H 4.748244 3.969614 4.672876 6.235105 6.845948 20 H 4.748244 4.440785 5.380007 6.235105 6.627916 21 H 4.468485 3.257081 3.477651 5.738196 6.474352 22 H 4.468747 3.247541 3.453085 5.718912 6.596298 23 H 4.004886 2.612642 2.331202 4.985927 5.909406 11 12 13 14 15 11 H 0.000000 12 H 1.761332 0.000000 13 H 3.708169 3.165622 0.000000 14 C 5.886689 5.485650 2.700439 0.000000 15 H 6.596298 5.996846 3.453085 1.096983 0.000000 16 H 6.474352 6.311242 3.477651 1.095021 1.763306 17 H 5.909406 5.386846 2.331202 1.090206 1.759669 18 N 6.217087 6.210182 4.564352 2.870190 2.908324 19 H 6.627916 6.647023 5.380007 3.826507 3.725900 20 H 6.845948 6.647023 4.672876 2.496513 2.244455 21 H 5.720746 6.311242 5.859412 5.244744 5.547871 22 H 5.842179 5.996846 5.884019 5.296689 5.314228 23 H 4.799386 5.386846 5.847951 5.934334 6.235786 16 17 18 19 20 16 H 0.000000 17 H 1.765511 0.000000 18 N 2.823208 3.944721 0.000000 19 H 3.814183 4.899080 1.009350 0.000000 20 H 2.425325 3.576651 1.009350 1.664352 0.000000 21 H 5.206707 6.179120 2.823208 2.425325 3.814183 22 H 5.547871 6.235786 2.908324 2.244455 3.725900 23 H 6.179120 6.734486 3.944721 3.576651 4.899080 21 22 23 21 H 0.000000 22 H 1.763306 0.000000 23 H 1.765511 1.759669 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024230 -1.128885 2.526382 2 6 0 -0.003897 -0.383809 1.216833 3 6 0 0.003017 -1.087402 0.000000 4 6 0 -0.003897 -0.383809 -1.216833 5 6 0 -0.003897 1.008231 -1.190473 6 6 0 0.000861 1.731707 0.000000 7 6 0 -0.003897 1.008231 1.190473 8 1 0 -0.011851 1.543096 2.135577 9 6 0 0.036508 3.240269 0.000000 10 1 0 -0.459044 3.650577 -0.882545 11 1 0 -0.459044 3.650577 0.882545 12 1 0 1.064858 3.617022 0.000000 13 1 0 -0.011851 1.543096 -2.135577 14 6 0 -0.024230 -1.128885 -2.526382 15 1 0 0.866720 -1.755374 -2.657114 16 1 0 -0.895470 -1.787739 -2.603353 17 1 0 -0.055550 -0.435689 -3.367243 18 7 0 -0.059346 -2.490557 0.000000 19 1 0 0.301469 -2.933369 0.832176 20 1 0 0.301469 -2.933369 -0.832176 21 1 0 -0.895470 -1.787739 2.603353 22 1 0 0.866720 -1.755374 2.657114 23 1 0 -0.055550 -0.435689 3.367243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7392055 1.2579895 0.7405589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A' symmetry. There are 156 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 150 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9479301546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.19D-06 NBF= 198 150 NBsUse= 347 1.00D-06 EigRej= 8.78D-07 NBFU= 197 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/124509/Gau-17148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000029 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -405.678986474 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001529 -0.000002856 -0.000004434 2 6 -0.000011108 0.000002245 -0.000013858 3 6 0.000033931 0.000008911 -0.000018943 4 6 0.000005943 0.000002331 0.000016725 5 6 0.000007931 0.000001746 0.000006790 6 6 -0.000019166 -0.000005593 0.000010702 7 6 -0.000001610 0.000001698 -0.000010324 8 1 0.000003800 -0.000003535 -0.000001799 9 6 -0.000006574 0.000007014 0.000003646 10 1 0.000005267 -0.000002599 -0.000003738 11 1 0.000005955 -0.000002596 -0.000002504 12 1 -0.000001316 0.000003923 0.000000723 13 1 0.000003537 -0.000003537 -0.000002272 14 6 0.000002975 -0.000002834 0.000003644 15 1 -0.000003966 0.000001282 -0.000002052 16 1 -0.000001314 -0.000002897 0.000000851 17 1 -0.000000104 0.000002433 -0.000002125 18 7 -0.000013202 -0.000032541 0.000007452 19 1 -0.000002102 0.000013294 0.000007297 20 1 -0.000007344 0.000013267 -0.000002105 21 1 -0.000001408 -0.000002898 0.000000683 22 1 -0.000000343 0.000001300 0.000004447 23 1 0.000001747 0.000002442 0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033931 RMS 0.000008641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025903 RMS 0.000005014 Search for a local minimum. Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.08D-07 DEPred=-1.59D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.64D-03 DXMaxT set to 5.36D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00575 0.00620 0.01691 0.01820 Eigenvalues --- 0.01911 0.01943 0.02069 0.02593 0.02752 Eigenvalues --- 0.02774 0.02842 0.02883 0.04329 0.06946 Eigenvalues --- 0.06970 0.07019 0.07073 0.07073 0.07079 Eigenvalues --- 0.15602 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16021 0.16156 0.16788 0.23451 0.23635 Eigenvalues --- 0.24950 0.24994 0.24999 0.25059 0.25161 Eigenvalues --- 0.30861 0.30907 0.31516 0.32156 0.32171 Eigenvalues --- 0.32182 0.32191 0.32204 0.32253 0.32303 Eigenvalues --- 0.32313 0.32791 0.33384 0.34240 0.45411 Eigenvalues --- 0.45457 0.48719 0.49240 0.51789 0.55331 Eigenvalues --- 0.55366 0.57340 0.57959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.19208382D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25125 -0.25357 -0.02504 0.04431 -0.01695 Iteration 1 RMS(Cart)= 0.00020823 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.85D-12 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84746 0.00000 0.00002 -0.00001 0.00000 2.84746 R2 2.06929 0.00000 -0.00001 0.00000 -0.00001 2.06928 R3 2.07300 0.00000 -0.00002 0.00000 -0.00001 2.07298 R4 2.06019 0.00000 -0.00001 0.00000 -0.00001 2.06018 R5 2.65624 0.00002 0.00001 0.00001 0.00003 2.65627 R6 2.63105 0.00000 0.00004 -0.00003 0.00001 2.63106 R7 2.65624 0.00002 0.00001 0.00001 0.00003 2.65627 R8 2.65420 -0.00003 -0.00003 -0.00005 -0.00008 2.65412 R9 2.63105 0.00000 0.00004 -0.00003 0.00001 2.63106 R10 2.84746 0.00000 0.00002 -0.00001 0.00000 2.84746 R11 2.63254 0.00002 0.00003 0.00000 0.00003 2.63257 R12 2.05222 0.00000 -0.00002 0.00001 -0.00001 2.05221 R13 2.63254 0.00002 0.00003 0.00000 0.00003 2.63257 R14 2.85157 0.00000 0.00001 -0.00002 -0.00001 2.85156 R15 2.05222 0.00000 -0.00002 0.00001 -0.00001 2.05221 R16 2.06388 0.00000 0.00000 -0.00001 -0.00001 2.06387 R17 2.06388 0.00000 0.00000 -0.00001 -0.00001 2.06387 R18 2.06961 0.00000 -0.00001 0.00000 -0.00001 2.06961 R19 2.07300 0.00000 -0.00002 0.00000 -0.00001 2.07298 R20 2.06929 0.00000 -0.00001 0.00000 -0.00001 2.06928 R21 2.06019 0.00000 -0.00001 0.00000 -0.00001 2.06018 R22 1.90739 -0.00001 -0.00001 -0.00003 -0.00003 1.90736 R23 1.90739 -0.00001 -0.00001 -0.00003 -0.00003 1.90736 A1 1.94910 0.00000 0.00002 -0.00001 0.00001 1.94911 A2 1.95520 0.00000 -0.00002 -0.00003 -0.00005 1.95515 A3 1.93510 0.00000 -0.00005 0.00005 0.00000 1.93510 A4 1.86942 0.00000 0.00002 0.00000 0.00002 1.86943 A5 1.88126 0.00000 -0.00002 0.00000 -0.00002 1.88124 A6 1.86978 0.00000 0.00005 0.00000 0.00004 1.86982 A7 2.10008 0.00000 0.00000 0.00001 0.00001 2.10009 A8 2.10696 0.00000 -0.00001 0.00001 -0.00001 2.10695 A9 2.07610 0.00000 0.00001 -0.00001 0.00000 2.07611 A10 2.09305 0.00000 -0.00001 0.00001 0.00000 2.09305 A11 2.09422 0.00000 0.00001 0.00000 0.00000 2.09422 A12 2.09422 0.00000 0.00001 0.00000 0.00000 2.09422 A13 2.07610 0.00000 0.00001 -0.00001 0.00000 2.07611 A14 2.10008 0.00000 0.00000 0.00001 0.00001 2.10009 A15 2.10696 0.00000 -0.00001 0.00001 -0.00001 2.10695 A16 2.13580 0.00000 -0.00001 0.00001 0.00001 2.13581 A17 2.06684 0.00000 -0.00002 -0.00001 -0.00003 2.06681 A18 2.08053 0.00000 0.00002 0.00000 0.00003 2.08056 A19 2.04942 0.00000 0.00000 0.00000 -0.00001 2.04941 A20 2.11680 0.00000 0.00000 0.00000 0.00001 2.11680 A21 2.11680 0.00000 0.00000 0.00000 0.00001 2.11680 A22 2.13580 0.00000 -0.00001 0.00001 0.00001 2.13581 A23 2.06684 0.00000 -0.00002 -0.00001 -0.00003 2.06681 A24 2.08053 0.00000 0.00002 0.00000 0.00003 2.08056 A25 1.94428 -0.00001 -0.00003 -0.00002 -0.00005 1.94423 A26 1.94428 -0.00001 -0.00003 -0.00002 -0.00005 1.94423 A27 1.94560 0.00001 0.00007 0.00000 0.00007 1.94567 A28 1.88175 0.00001 0.00000 0.00003 0.00003 1.88178 A29 1.87214 0.00000 -0.00001 0.00001 0.00000 1.87215 A30 1.87214 0.00000 -0.00001 0.00001 0.00000 1.87215 A31 1.95520 0.00000 -0.00002 -0.00003 -0.00005 1.95515 A32 1.94910 0.00000 0.00002 -0.00001 0.00001 1.94911 A33 1.93510 0.00000 -0.00005 0.00005 0.00000 1.93510 A34 1.86942 0.00000 0.00002 0.00000 0.00002 1.86943 A35 1.86978 0.00000 0.00005 0.00000 0.00004 1.86982 A36 1.88126 0.00000 -0.00002 0.00000 -0.00002 1.88124 A37 2.00689 0.00000 0.00005 0.00007 0.00012 2.00701 A38 2.00689 0.00000 0.00005 0.00007 0.00012 2.00701 A39 1.93852 0.00001 0.00008 0.00008 0.00016 1.93868 D1 -1.01548 0.00000 0.00009 0.00005 0.00014 -1.01534 D2 2.11590 0.00000 0.00017 0.00005 0.00021 2.11611 D3 1.08156 0.00000 0.00012 0.00002 0.00013 1.08169 D4 -2.07025 0.00000 0.00019 0.00002 0.00021 -2.07004 D5 -3.11379 0.00000 0.00013 0.00002 0.00015 -3.11364 D6 0.01759 0.00000 0.00020 0.00003 0.00023 0.01781 D7 3.12033 0.00000 0.00018 0.00002 0.00020 3.12053 D8 0.04137 0.00000 0.00012 -0.00002 0.00011 0.04148 D9 -0.01123 0.00000 0.00011 0.00002 0.00012 -0.01111 D10 -3.09018 0.00000 0.00005 -0.00002 0.00003 -3.09015 D11 -3.12994 0.00000 -0.00008 -0.00001 -0.00009 -3.13003 D12 0.00737 0.00000 0.00000 -0.00003 -0.00003 0.00734 D13 0.00158 0.00000 -0.00001 -0.00001 -0.00002 0.00156 D14 3.13889 0.00000 0.00007 -0.00002 0.00005 3.13893 D15 0.01123 0.00000 -0.00011 -0.00002 -0.00012 0.01111 D16 -3.12033 0.00000 -0.00018 -0.00002 -0.00020 -3.12053 D17 3.09018 0.00000 -0.00005 0.00002 -0.00003 3.09015 D18 -0.04137 0.00000 -0.00012 0.00002 -0.00011 -0.04148 D19 -0.45982 0.00001 0.00014 0.00014 0.00028 -0.45954 D20 -2.74446 -0.00001 -0.00009 -0.00010 -0.00019 -2.74465 D21 2.74446 0.00001 0.00009 0.00010 0.00019 2.74465 D22 0.45982 -0.00001 -0.00014 -0.00014 -0.00028 0.45954 D23 -0.00158 0.00000 0.00001 0.00001 0.00002 -0.00156 D24 -3.13889 0.00000 -0.00007 0.00002 -0.00005 -3.13893 D25 3.12994 0.00000 0.00008 0.00001 0.00009 3.13003 D26 -0.00737 0.00000 0.00000 0.00003 0.00003 -0.00734 D27 -1.08156 0.00000 -0.00012 -0.00002 -0.00013 -1.08169 D28 1.01548 0.00000 -0.00009 -0.00005 -0.00014 1.01534 D29 3.11379 0.00000 -0.00013 -0.00002 -0.00015 3.11364 D30 2.07025 0.00000 -0.00019 -0.00002 -0.00021 2.07004 D31 -2.11590 0.00000 -0.00017 -0.00005 -0.00021 -2.11611 D32 -0.01759 0.00000 -0.00020 -0.00003 -0.00023 -0.01781 D33 -0.00779 0.00000 0.00008 0.00000 0.00009 -0.00770 D34 3.11386 0.00000 0.00020 0.00006 0.00025 3.11411 D35 3.12949 0.00000 0.00016 -0.00001 0.00015 3.12964 D36 -0.03205 0.00000 0.00028 0.00004 0.00032 -0.03173 D37 0.00779 0.00000 -0.00008 0.00000 -0.00009 0.00770 D38 -3.12949 0.00000 -0.00016 0.00001 -0.00015 -3.12964 D39 -3.11386 0.00000 -0.00020 -0.00006 -0.00025 -3.11411 D40 0.03205 0.00000 -0.00028 -0.00004 -0.00032 0.03173 D41 0.53019 0.00000 -0.00004 -0.00003 -0.00007 0.53011 D42 2.63213 0.00000 -0.00008 -0.00002 -0.00010 2.63203 D43 -1.56044 0.00000 -0.00006 -0.00003 -0.00009 -1.56052 D44 -2.63213 0.00000 0.00008 0.00002 0.00010 -2.63203 D45 -0.53019 0.00000 0.00004 0.00003 0.00007 -0.53011 D46 1.56044 0.00000 0.00006 0.00003 0.00009 1.56052 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.199065D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 -DE/DX = 0.0 ! ! R2 R(1,21) 1.095 -DE/DX = 0.0 ! ! R3 R(1,22) 1.097 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4056 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3923 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4056 -DE/DX = 0.0 ! ! R8 R(3,18) 1.4045 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3923 -DE/DX = 0.0 ! ! R10 R(4,14) 1.5068 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R12 R(5,13) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R14 R(6,9) 1.509 -DE/DX = 0.0 ! ! R15 R(7,8) 1.086 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0952 -DE/DX = 0.0 ! ! R19 R(14,15) 1.097 -DE/DX = 0.0 ! ! R20 R(14,16) 1.095 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0902 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0093 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0093 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.675 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.0248 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.873 -DE/DX = 0.0 ! ! A4 A(21,1,22) 107.1098 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.7883 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.1303 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3258 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7197 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.952 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.9232 -DE/DX = 0.0 ! ! A11 A(2,3,18) 119.9897 -DE/DX = 0.0 ! ! A12 A(4,3,18) 119.9897 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.952 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.3258 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.7197 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.3725 -DE/DX = 0.0 ! ! A17 A(4,5,13) 118.4213 -DE/DX = 0.0 ! ! A18 A(6,5,13) 119.2057 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.423 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.2834 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.2834 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.3725 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.4213 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.2057 -DE/DX = 0.0 ! ! A25 A(6,9,10) 111.3991 -DE/DX = 0.0 ! ! A26 A(6,9,11) 111.3991 -DE/DX = 0.0 ! ! A27 A(6,9,12) 111.4748 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.8164 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.2658 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.2658 -DE/DX = 0.0 ! ! A31 A(4,14,15) 112.0248 -DE/DX = 0.0 ! ! A32 A(4,14,16) 111.675 -DE/DX = 0.0 ! ! A33 A(4,14,17) 110.873 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.1098 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.1303 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.7883 -DE/DX = 0.0 ! ! A37 A(3,18,19) 114.9866 -DE/DX = 0.0 ! ! A38 A(3,18,20) 114.9866 -DE/DX = 0.0 ! ! A39 A(19,18,20) 111.0691 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -58.1827 -DE/DX = 0.0 ! ! D2 D(21,1,2,7) 121.2321 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 61.9689 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) -118.6163 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) -178.4071 -DE/DX = 0.0 ! ! D6 D(23,1,2,7) 1.0076 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.7817 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 2.3706 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.6433 -DE/DX = 0.0 ! ! D10 D(7,2,3,18) -177.0545 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.3323 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.4222 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0904 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.8449 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.6433 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -178.7817 -DE/DX = 0.0 ! ! D17 D(18,3,4,5) 177.0545 -DE/DX = 0.0 ! ! D18 D(18,3,4,14) -2.3706 -DE/DX = 0.0 ! ! D19 D(2,3,18,19) -26.3456 -DE/DX = 0.0 ! ! D20 D(2,3,18,20) -157.2457 -DE/DX = 0.0 ! ! D21 D(4,3,18,19) 157.2457 -DE/DX = 0.0 ! ! D22 D(4,3,18,20) 26.3456 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0904 -DE/DX = 0.0 ! ! D24 D(3,4,5,13) -179.8449 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 179.3323 -DE/DX = 0.0 ! ! D26 D(14,4,5,13) -0.4222 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) -61.9689 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) 58.1827 -DE/DX = 0.0 ! ! D29 D(3,4,14,17) 178.4071 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) 118.6163 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) -121.2321 -DE/DX = 0.0 ! ! D32 D(5,4,14,17) -1.0076 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.4461 -DE/DX = 0.0 ! ! D34 D(4,5,6,9) 178.4109 -DE/DX = 0.0 ! ! D35 D(13,5,6,7) 179.3066 -DE/DX = 0.0 ! ! D36 D(13,5,6,9) -1.8364 -DE/DX = 0.0 ! ! D37 D(5,6,7,2) 0.4461 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) -179.3066 -DE/DX = 0.0 ! ! D39 D(9,6,7,2) -178.4109 -DE/DX = 0.0 ! ! D40 D(9,6,7,8) 1.8364 -DE/DX = 0.0 ! ! D41 D(5,6,9,10) 30.3774 -DE/DX = 0.0 ! ! D42 D(5,6,9,11) 150.8098 -DE/DX = 0.0 ! ! D43 D(5,6,9,12) -89.4064 -DE/DX = 0.0 ! ! D44 D(7,6,9,10) -150.8098 -DE/DX = 0.0 ! ! D45 D(7,6,9,11) -30.3774 -DE/DX = 0.0 ! ! D46 D(7,6,9,12) 89.4064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005666 -0.019076 -0.038633 2 6 0 -0.018956 -0.015378 1.468113 3 6 0 1.187760 -0.038973 2.188565 4 6 0 1.166171 -0.009425 3.593711 5 6 0 -0.062068 0.029408 4.248227 6 6 0 -1.273579 0.041956 3.560659 7 6 0 -1.221523 0.023584 2.168674 8 1 0 -2.148573 0.044169 1.603414 9 6 0 -2.591546 0.048476 4.295473 10 1 0 -2.508511 0.557457 5.258205 11 1 0 -3.368060 0.553139 3.716551 12 1 0 -2.944365 -0.968942 4.495037 13 1 0 -0.068640 0.054616 5.333900 14 6 0 2.454890 -0.006716 4.374523 15 1 0 3.044862 -0.914501 4.197805 16 1 0 3.087849 0.845959 4.107355 17 1 0 2.259857 0.046019 5.445845 18 7 0 2.414315 -0.015843 1.504635 19 1 0 2.387315 -0.390925 0.567953 20 1 0 3.197809 -0.386853 2.021622 21 1 0 0.552328 0.833222 -0.440256 22 1 0 0.456981 -0.927501 -0.443716 23 1 0 -1.019650 0.029545 -0.436150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506809 0.000000 3 C 2.526870 1.405622 0.000000 4 C 3.816702 2.433666 1.405622 0.000000 5 C 4.287505 2.780809 2.410177 1.392289 0.000000 6 C 3.816573 2.440515 2.819110 2.440515 1.393078 7 C 2.520383 1.392289 2.410177 2.780809 2.380947 8 H 2.700439 2.134741 3.388279 3.866740 3.368792 9 C 5.047356 3.823121 4.327801 3.823121 2.529991 10 H 5.886689 4.570647 4.841574 4.073718 2.698884 11 H 5.072921 4.073718 4.841574 4.570647 3.389182 12 H 5.485650 4.316199 4.822771 4.316199 3.060271 13 H 5.373407 3.866740 3.388279 2.134741 1.085986 14 C 5.052765 3.816702 2.526870 1.506809 2.520383 15 H 5.296689 4.200789 2.872703 2.171077 3.247541 16 H 5.244744 4.166502 2.841689 2.165262 3.257081 17 H 5.934334 4.584660 3.430231 2.151656 2.612642 18 N 2.870190 2.433545 1.404540 2.433545 3.696190 19 H 2.496513 2.596433 2.046750 3.285109 4.440785 20 H 3.826507 3.285109 2.046750 2.596433 3.969614 21 H 1.095021 2.165262 2.841689 4.166502 4.796402 22 H 1.096983 2.171077 2.872703 4.200789 4.816577 23 H 1.090206 2.151656 3.430231 4.584660 4.781250 6 7 8 9 10 6 C 0.000000 7 C 1.393078 0.000000 8 H 2.143927 1.085986 0.000000 9 C 1.508983 2.529991 2.728264 0.000000 10 H 2.161588 3.389182 3.708169 1.092158 0.000000 11 H 2.161588 2.698884 2.492298 1.092158 1.765089 12 H 2.164834 3.060271 3.165622 1.095193 1.761332 13 H 2.143927 3.368792 4.271154 2.728264 2.492298 14 C 3.816573 4.287505 5.373407 5.047356 5.072921 15 H 4.468747 4.816577 5.884019 5.718912 5.842179 16 H 4.468485 4.796402 5.859412 5.738196 5.720746 17 H 4.004886 4.781250 5.847951 4.985927 4.799386 18 N 4.222693 3.696190 4.564352 5.731628 6.217087 19 H 4.748244 3.969614 4.672876 6.235105 6.845948 20 H 4.748244 4.440785 5.380007 6.235105 6.627916 21 H 4.468485 3.257081 3.477651 5.738196 6.474352 22 H 4.468747 3.247541 3.453085 5.718912 6.596298 23 H 4.004886 2.612642 2.331202 4.985927 5.909406 11 12 13 14 15 11 H 0.000000 12 H 1.761332 0.000000 13 H 3.708169 3.165622 0.000000 14 C 5.886689 5.485650 2.700439 0.000000 15 H 6.596298 5.996846 3.453085 1.096983 0.000000 16 H 6.474352 6.311242 3.477651 1.095021 1.763306 17 H 5.909406 5.386846 2.331202 1.090206 1.759669 18 N 6.217087 6.210182 4.564352 2.870190 2.908324 19 H 6.627916 6.647023 5.380007 3.826507 3.725900 20 H 6.845948 6.647023 4.672876 2.496513 2.244455 21 H 5.720746 6.311242 5.859412 5.244744 5.547871 22 H 5.842179 5.996846 5.884019 5.296689 5.314228 23 H 4.799386 5.386846 5.847951 5.934334 6.235786 16 17 18 19 20 16 H 0.000000 17 H 1.765511 0.000000 18 N 2.823208 3.944721 0.000000 19 H 3.814183 4.899080 1.009350 0.000000 20 H 2.425325 3.576651 1.009350 1.664352 0.000000 21 H 5.206707 6.179120 2.823208 2.425325 3.814183 22 H 5.547871 6.235786 2.908324 2.244455 3.725900 23 H 6.179120 6.734486 3.944721 3.576651 4.899080 21 22 23 21 H 0.000000 22 H 1.763306 0.000000 23 H 1.765511 1.759669 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024230 -1.128885 2.526382 2 6 0 -0.003897 -0.383809 1.216833 3 6 0 0.003017 -1.087402 0.000000 4 6 0 -0.003897 -0.383809 -1.216833 5 6 0 -0.003897 1.008231 -1.190473 6 6 0 0.000861 1.731707 0.000000 7 6 0 -0.003897 1.008231 1.190473 8 1 0 -0.011851 1.543096 2.135577 9 6 0 0.036508 3.240269 0.000000 10 1 0 -0.459044 3.650577 -0.882545 11 1 0 -0.459044 3.650577 0.882545 12 1 0 1.064858 3.617022 0.000000 13 1 0 -0.011851 1.543096 -2.135577 14 6 0 -0.024230 -1.128885 -2.526382 15 1 0 0.866720 -1.755374 -2.657114 16 1 0 -0.895470 -1.787739 -2.603353 17 1 0 -0.055550 -0.435689 -3.367243 18 7 0 -0.059346 -2.490557 0.000000 19 1 0 0.301469 -2.933369 0.832176 20 1 0 0.301469 -2.933369 -0.832176 21 1 0 -0.895470 -1.787739 2.603353 22 1 0 0.866720 -1.755374 2.657114 23 1 0 -0.055550 -0.435689 3.367243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7392055 1.2579895 0.7405589 ********************************************************************** 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") 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Alpha occ. eigenvalues -- -14.31808 -10.20100 -10.16972 -10.16970 -10.16759 Alpha occ. eigenvalues -- -10.16758 -10.16341 -10.15841 -10.15729 -10.15725 Alpha occ. eigenvalues -- -0.92097 -0.84172 -0.78188 -0.76456 -0.70166 Alpha occ. eigenvalues -- -0.67804 -0.66858 -0.58340 -0.56789 -0.51920 Alpha occ. eigenvalues -- -0.51126 -0.44818 -0.43996 -0.43198 -0.41740 Alpha occ. eigenvalues -- -0.41644 -0.40882 -0.40280 -0.40257 -0.38786 Alpha occ. eigenvalues -- -0.36644 -0.35291 -0.33959 -0.33144 -0.30267 Alpha occ. eigenvalues -- -0.23617 -0.19968 Alpha virt. eigenvalues -- -0.00553 -0.00282 0.00846 0.01379 0.01396 Alpha virt. eigenvalues -- 0.03280 0.03456 0.04250 0.04987 0.06080 Alpha virt. eigenvalues -- 0.06096 0.06337 0.06566 0.07916 0.07978 Alpha virt. eigenvalues -- 0.09410 0.09441 0.10196 0.10600 0.11594 Alpha virt. eigenvalues -- 0.12360 0.12981 0.14186 0.14225 0.14730 Alpha virt. eigenvalues -- 0.15198 0.15913 0.16669 0.16690 0.17429 Alpha virt. eigenvalues -- 0.17464 0.18422 0.18652 0.19568 0.19626 Alpha virt. eigenvalues -- 0.20433 0.20872 0.21741 0.21882 0.22555 Alpha virt. eigenvalues -- 0.22821 0.23002 0.23561 0.24324 0.24597 Alpha virt. eigenvalues -- 0.24832 0.25336 0.25909 0.26975 0.28030 Alpha virt. eigenvalues -- 0.28088 0.28681 0.29106 0.30079 0.30228 Alpha virt. eigenvalues -- 0.31543 0.32014 0.33188 0.34071 0.37114 Alpha virt. eigenvalues -- 0.37881 0.38479 0.39166 0.41656 0.42433 Alpha virt. eigenvalues -- 0.44925 0.45587 0.45784 0.49190 0.49271 Alpha virt. eigenvalues -- 0.50888 0.52750 0.53147 0.53543 0.53954 Alpha virt. eigenvalues -- 0.54932 0.55945 0.56350 0.56822 0.58135 Alpha virt. eigenvalues -- 0.58454 0.59059 0.60038 0.60933 0.61610 Alpha virt. eigenvalues -- 0.62648 0.63371 0.63866 0.64270 0.64716 Alpha virt. eigenvalues -- 0.66395 0.66820 0.67044 0.67296 0.68020 Alpha virt. eigenvalues -- 0.69447 0.70682 0.72164 0.72965 0.73911 Alpha virt. eigenvalues -- 0.74468 0.74602 0.74823 0.75189 0.79323 Alpha virt. eigenvalues -- 0.79587 0.81904 0.82869 0.83007 0.84917 Alpha virt. eigenvalues -- 0.85602 0.85827 0.87283 0.87692 0.88387 Alpha virt. eigenvalues -- 0.89762 0.90754 0.94723 0.95274 0.96248 Alpha virt. eigenvalues -- 0.98023 0.98787 0.99738 1.02350 1.02819 Alpha virt. eigenvalues -- 1.04461 1.09391 1.09692 1.10710 1.12119 Alpha virt. eigenvalues -- 1.14593 1.15315 1.15967 1.16967 1.20069 Alpha virt. eigenvalues -- 1.22129 1.22240 1.23327 1.23919 1.26537 Alpha virt. eigenvalues -- 1.27626 1.30598 1.32511 1.33666 1.34200 Alpha virt. eigenvalues -- 1.35743 1.36621 1.37173 1.40034 1.41516 Alpha virt. eigenvalues -- 1.41614 1.42631 1.44950 1.45898 1.47592 Alpha virt. eigenvalues -- 1.48501 1.50793 1.55684 1.58122 1.60546 Alpha virt. eigenvalues -- 1.61607 1.63755 1.68322 1.71775 1.72019 Alpha virt. eigenvalues -- 1.76635 1.77332 1.79284 1.81004 1.83212 Alpha virt. eigenvalues -- 1.83224 1.85739 1.88035 1.88754 1.93241 Alpha virt. eigenvalues -- 1.94675 1.94721 1.96850 1.98413 2.00534 Alpha virt. eigenvalues -- 2.01524 2.06188 2.09205 2.18063 2.19085 Alpha virt. eigenvalues -- 2.20326 2.22809 2.25019 2.25265 2.29628 Alpha virt. eigenvalues -- 2.32314 2.32729 2.34465 2.35477 2.36474 Alpha virt. eigenvalues -- 2.36761 2.37449 2.37591 2.40241 2.44281 Alpha virt. eigenvalues -- 2.44877 2.46839 2.57878 2.61078 2.61443 Alpha virt. eigenvalues -- 2.62250 2.65008 2.65449 2.68813 2.70700 Alpha virt. eigenvalues -- 2.70757 2.74155 2.75990 2.76500 2.78535 Alpha virt. eigenvalues -- 2.81133 2.82248 2.85075 2.90357 2.92204 Alpha virt. eigenvalues -- 2.92906 2.95047 2.95153 2.98029 3.03704 Alpha virt. eigenvalues -- 3.10332 3.10612 3.14374 3.16643 3.17797 Alpha virt. eigenvalues -- 3.19637 3.19852 3.21623 3.24863 3.24918 Alpha virt. eigenvalues -- 3.27319 3.28175 3.29925 3.31682 3.34380 Alpha virt. eigenvalues -- 3.36412 3.38797 3.40668 3.41498 3.44516 Alpha virt. eigenvalues -- 3.44717 3.48977 3.49361 3.50421 3.51039 Alpha virt. eigenvalues -- 3.52767 3.52836 3.54597 3.56125 3.62079 Alpha virt. eigenvalues -- 3.62263 3.64685 3.66378 3.67914 3.68586 Alpha virt. eigenvalues -- 3.70111 3.72923 3.74760 3.76001 3.76789 Alpha virt. eigenvalues -- 3.81319 3.82196 3.84687 3.88232 3.90837 Alpha virt. eigenvalues -- 3.94029 3.97775 3.98796 4.01224 4.06091 Alpha virt. eigenvalues -- 4.11919 4.12612 4.17289 4.18582 4.21103 Alpha virt. eigenvalues -- 4.21647 4.21767 4.22556 4.29130 4.32005 Alpha virt. eigenvalues -- 4.36735 4.37794 4.45325 4.64538 4.71117 Alpha virt. eigenvalues -- 4.87027 4.89526 4.92597 5.02479 5.06861 Alpha virt. eigenvalues -- 5.11754 5.13222 5.32912 5.39827 5.40481 Alpha virt. eigenvalues -- 23.66098 23.93934 23.95825 24.02009 24.15936 Alpha virt. eigenvalues -- 24.17776 24.20517 24.20886 24.32227 35.74536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.596638 0.058910 -0.435942 -0.086216 0.065311 -0.023363 2 C 0.058910 6.253153 -0.696289 -0.384000 0.711702 -0.297022 3 C -0.435942 -0.696289 12.319005 -0.696289 -2.286945 0.634955 4 C -0.086216 -0.384000 -0.696289 6.253153 0.172253 -0.297022 5 C 0.065311 0.711702 -2.286945 0.172253 8.704534 0.150644 6 C -0.023363 -0.297022 0.634955 -0.297022 0.150644 5.884379 7 C 0.087532 0.172253 -2.286945 0.711702 -1.457062 0.150644 8 H 0.005510 -0.021144 0.034235 -0.014602 0.059354 0.008672 9 C -0.032439 0.049495 0.232547 0.049495 -0.154277 -0.312537 10 H -0.000240 -0.004074 0.005967 0.019180 -0.007305 -0.108878 11 H -0.000282 0.019180 0.005967 -0.004074 0.005888 -0.108878 12 H 0.000275 -0.002792 -0.000333 -0.002792 -0.018040 0.034980 13 H -0.001930 -0.014602 0.034235 -0.021144 0.252325 0.008672 14 C -0.033260 -0.086216 -0.435942 0.058910 0.087532 -0.023363 15 H 0.001188 0.007767 0.018488 -0.065281 0.005864 -0.011273 16 H -0.001417 -0.008481 -0.155007 0.034085 0.045621 0.004311 17 H 0.000119 0.000386 0.059528 -0.087223 -0.067469 0.028495 18 N 0.014623 0.029712 -0.205055 0.029712 0.078257 -0.042586 19 H -0.034541 -0.031813 0.033682 0.010783 -0.020501 0.001969 20 H 0.015370 0.010783 0.033682 -0.031813 0.010224 0.001969 21 H 0.427824 0.034085 -0.155007 -0.008481 0.009302 0.004311 22 H 0.394806 -0.065281 0.018488 0.007767 -0.003087 -0.011273 23 H 0.429691 -0.087223 0.059528 0.000386 0.006796 0.028495 7 8 9 10 11 12 1 C 0.087532 0.005510 -0.032439 -0.000240 -0.000282 0.000275 2 C 0.172253 -0.021144 0.049495 -0.004074 0.019180 -0.002792 3 C -2.286945 0.034235 0.232547 0.005967 0.005967 -0.000333 4 C 0.711702 -0.014602 0.049495 0.019180 -0.004074 -0.002792 5 C -1.457062 0.059354 -0.154277 -0.007305 0.005888 -0.018040 6 C 0.150644 0.008672 -0.312537 -0.108878 -0.108878 0.034980 7 C 8.704534 0.252325 -0.154277 0.005888 -0.007305 -0.018040 8 H 0.252325 0.605722 -0.005024 -0.000126 0.003813 0.000733 9 C -0.154277 -0.005024 5.541391 0.455280 0.455280 0.359920 10 H 0.005888 -0.000126 0.455280 0.574710 -0.025840 -0.035098 11 H -0.007305 0.003813 0.455280 -0.025840 0.574710 -0.035098 12 H -0.018040 0.000733 0.359920 -0.035098 -0.035098 0.582520 13 H 0.059354 -0.000586 -0.005024 0.003813 -0.000126 0.000733 14 C 0.065311 -0.001930 -0.032439 -0.000282 -0.000240 0.000275 15 H -0.003087 -0.000002 0.000777 0.000006 0.000000 -0.000005 16 H 0.009302 -0.000004 -0.000450 -0.000005 -0.000001 0.000001 17 H 0.006796 -0.000001 -0.000658 -0.000015 0.000002 0.000002 18 N 0.078257 -0.001001 0.003763 0.000005 0.000005 -0.000083 19 H 0.010224 -0.000064 0.000495 0.000000 0.000001 -0.000001 20 H -0.020501 0.000037 0.000495 0.000001 0.000000 -0.000001 21 H 0.045621 0.000217 -0.000450 -0.000001 -0.000005 0.000001 22 H 0.005864 0.000237 0.000777 0.000000 0.000006 -0.000005 23 H -0.067469 0.005955 -0.000658 0.000002 -0.000015 0.000002 13 14 15 16 17 18 1 C -0.001930 -0.033260 0.001188 -0.001417 0.000119 0.014623 2 C -0.014602 -0.086216 0.007767 -0.008481 0.000386 0.029712 3 C 0.034235 -0.435942 0.018488 -0.155007 0.059528 -0.205055 4 C -0.021144 0.058910 -0.065281 0.034085 -0.087223 0.029712 5 C 0.252325 0.087532 0.005864 0.045621 -0.067469 0.078257 6 C 0.008672 -0.023363 -0.011273 0.004311 0.028495 -0.042586 7 C 0.059354 0.065311 -0.003087 0.009302 0.006796 0.078257 8 H -0.000586 -0.001930 -0.000002 -0.000004 -0.000001 -0.001001 9 C -0.005024 -0.032439 0.000777 -0.000450 -0.000658 0.003763 10 H 0.003813 -0.000282 0.000006 -0.000005 -0.000015 0.000005 11 H -0.000126 -0.000240 0.000000 -0.000001 0.000002 0.000005 12 H 0.000733 0.000275 -0.000005 0.000001 0.000002 -0.000083 13 H 0.605722 0.005510 0.000237 0.000217 0.005955 -0.001001 14 C 0.005510 5.596638 0.394806 0.427824 0.429691 0.014623 15 H 0.000237 0.394806 0.597865 -0.047564 -0.023802 -0.005704 16 H 0.000217 0.427824 -0.047564 0.557793 -0.021003 0.013980 17 H 0.005955 0.429691 -0.023802 -0.021003 0.550659 -0.000896 18 N -0.001001 0.014623 -0.005704 0.013980 -0.000896 6.784016 19 H 0.000037 0.015370 0.000191 0.000017 -0.000017 0.361082 20 H -0.000064 -0.034541 0.007471 -0.005285 -0.000035 0.361082 21 H -0.000004 -0.001417 0.000000 -0.000014 0.000002 0.013980 22 H -0.000002 0.001188 -0.000003 0.000000 -0.000002 -0.005704 23 H -0.000001 0.000119 -0.000002 0.000002 0.000000 -0.000896 19 20 21 22 23 1 C -0.034541 0.015370 0.427824 0.394806 0.429691 2 C -0.031813 0.010783 0.034085 -0.065281 -0.087223 3 C 0.033682 0.033682 -0.155007 0.018488 0.059528 4 C 0.010783 -0.031813 -0.008481 0.007767 0.000386 5 C -0.020501 0.010224 0.009302 -0.003087 0.006796 6 C 0.001969 0.001969 0.004311 -0.011273 0.028495 7 C 0.010224 -0.020501 0.045621 0.005864 -0.067469 8 H -0.000064 0.000037 0.000217 0.000237 0.005955 9 C 0.000495 0.000495 -0.000450 0.000777 -0.000658 10 H 0.000000 0.000001 -0.000001 0.000000 0.000002 11 H 0.000001 0.000000 -0.000005 0.000006 -0.000015 12 H -0.000001 -0.000001 0.000001 -0.000005 0.000002 13 H 0.000037 -0.000064 -0.000004 -0.000002 -0.000001 14 C 0.015370 -0.034541 -0.001417 0.001188 0.000119 15 H 0.000191 0.007471 0.000000 -0.000003 -0.000002 16 H 0.000017 -0.005285 -0.000014 0.000000 0.000002 17 H -0.000017 -0.000035 0.000002 -0.000002 0.000000 18 N 0.361082 0.361082 0.013980 -0.005704 -0.000896 19 H 0.469663 -0.034830 -0.005285 0.007471 -0.000035 20 H -0.034830 0.469663 0.000017 0.000191 -0.000017 21 H -0.005285 0.000017 0.557793 -0.047564 -0.021003 22 H 0.007471 0.000191 -0.047564 0.597865 -0.023802 23 H -0.000035 -0.000017 -0.021003 -0.023802 0.550659 Mulliken charges: 1 1 C -0.448169 2 C 0.351510 3 C -0.136551 4 C 0.351510 5 C -0.350920 6 C 0.293696 7 C -0.350920 8 H 0.067674 9 C -0.451486 10 H 0.117014 11 H 0.117014 12 H 0.132845 13 H 0.067674 14 C -0.448169 15 H 0.122062 16 H 0.146078 17 H 0.119485 18 N -0.520173 19 H 0.216102 20 H 0.216102 21 H 0.146078 22 H 0.122062 23 H 0.119485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060544 2 C 0.351510 3 C -0.136551 4 C 0.351510 5 C -0.283246 6 C 0.293696 7 C -0.283246 9 C -0.084614 14 C -0.060544 18 N -0.087969 Electronic spatial extent (au): = 1612.1149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9151 Y= -1.0892 Z= 0.0000 Tot= 1.4226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8532 YY= -56.4721 ZZ= -57.1285 XY= -3.1857 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0353 YY= 3.3458 ZZ= 2.6895 XY= -3.1857 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1602 YYY= -17.9238 ZZZ= 0.0000 XYY= 10.3085 XXY= -2.1179 XXZ= 0.0000 XZZ= -0.6224 YZZ= -3.8258 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.4202 YYYY= -1177.8349 ZZZZ= -918.2640 XXXY= -2.5186 XXXZ= 0.0000 YYYX= -36.9733 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -225.8469 XXZZ= -176.5374 YYZZ= -340.2333 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.7379 N-N= 5.149479301546D+02 E-N=-1.971222866936D+03 KE= 4.038251575479D+02 Symmetry A' KE= 2.793092703116D+02 Symmetry A" KE= 1.245158872363D+02 B after Tr= 0.005441 0.015445 -0.003077 Rot= 0.999997 -0.001215 -0.000006 -0.002179 Ang= -0.29 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 C,6,B8,5,A7,4,D6,0 H,9,B9,6,A8,5,D7,0 H,9,B10,6,A9,5,D8,0 H,9,B11,6,A10,5,D9,0 H,5,B12,4,A11,3,D10,0 C,4,B13,3,A12,2,D11,0 H,14,B14,4,A13,3,D12,0 H,14,B15,4,A14,3,D13,0 H,14,B16,4,A15,3,D14,0 N,3,B17,2,A16,1,D15,0 H,18,B18,3,A17,2,D16,0 H,18,B19,3,A18,2,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=1.50680853 B2=1.40562201 B3=1.40562201 B4=1.39228946 B5=1.39307846 B6=1.39307846 B7=1.08598589 B8=1.50898323 B9=1.09215805 B10=1.09215805 B11=1.09519306 B12=1.08598589 B13=1.50680853 B14=1.09698269 B15=1.09502059 B16=1.09020558 B17=1.40454002 B18=1.00934994 B19=1.00934994 B20=1.09502059 B21=1.09698269 B22=1.09020558 A1=120.32575698 A2=119.92316425 A3=118.95202523 A4=122.37254338 A5=117.42301037 A6=119.20567938 A7=121.28343463 A8=111.39910295 A9=111.39910295 A10=111.47476804 A11=118.42132984 A12=120.32575698 A13=112.02476903 A14=111.67500198 A15=110.87300493 A16=119.98970203 A17=114.98655079 A18=114.98655079 A19=111.67500198 A20=112.02476903 A21=110.87300493 D1=178.78169913 D2=0.64333405 D3=-0.09038756 D4=-0.44607089 D5=-179.3066214 D6=178.41090918 D7=30.37737611 D8=150.80981552 D9=-89.40640418 D10=-179.84493514 D11=-178.78169913 D12=-61.96890137 D13=58.18267186 D14=178.40713161 D15=2.37056795 D16=-26.34555869 D17=-157.24571613 D18=-58.18267186 D19=61.96890137 D20=-178.40713161 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C9H13N1\ZDANOVSKAIA\22- May-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Mesityl amine\\0,1\C,-0.0055962595,-0.0246409927,-0.0386557503\C,-0.0188867323 ,-0.0209432845,1.468089624\C,1.1878298761,-0.0445386088,2.1885419317\C ,1.1662406885,-0.0149902105,3.5936874897\C,-0.0619980553,0.023842723,4 .2482037573\C,-1.2735094782,0.0363903679,3.5606354173\C,-1.2214529327, 0.0180186061,2.1686511544\H,-2.1485034222,0.0386031476,1.6033910149\C, -2.5914760718,0.0429109244,4.2954496348\H,-2.5084409569,0.551891723,5. 2581816416\H,-3.3679901504,0.5475740777,3.7165280615\H,-2.9442957583,- 0.9745075123,4.4950137476\H,-0.0685702988,0.0490509656,5.333877147\C,2 .4549595013,-0.0122812497,4.3745001532\H,3.0449318858,-0.9200666866,4. 1977822499\H,3.0879187925,0.8403932662,4.1073320595\H,2.2599265319,0.0 404531437,5.4458215035\N,2.41438464,-0.0214079788,1.5046113512\H,2.387 3850672,-0.3964900107,0.5679300801\H,3.1978782815,-0.392418781,2.02159 87879\H,0.5523976311,0.8276569607,-0.4402788342\H,0.4570507769,-0.9330 66004,-0.4437393834\H,-1.019580535,0.0239796847,-0.4361732083\\Version =EM64L-G09RevD.01\State=1-A'\HF=-405.6789865\RMSD=7.441e-09\RMSF=8.641 e-06\Dipole=0.3657815,-0.3718568,-0.2029001\Quadrupole=2.2720531,-4.34 93029,2.0772498,-2.2280192,-0.1456967,1.2600134\PG=CS [SG(C3H1N1),X(C6 H12)]\\@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 58 minutes 33.8 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 20:27:41 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/124509/Gau-17148.chk" ------------ Mesitylamine ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0056658534,-0.0190755835,-0.0386325351 C,0,-0.0189563262,-0.0153778753,1.4681128391 C,0,1.1877602822,-0.0389731996,2.1885651469 C,0,1.1661710946,-0.0094248014,3.5937107049 C,0,-0.0620676492,0.0294081321,4.2482269725 C,0,-1.2735790721,0.0419557771,3.5606586324 C,0,-1.2215225265,0.0235840153,2.1686743696 H,0,-2.1485730161,0.0441685567,1.6034142301 C,0,-2.5915456657,0.0484763335,4.2954728499 H,0,-2.5085105508,0.5574571322,5.2582048567 H,0,-3.3680597443,0.5531394868,3.7165512766 H,0,-2.9443653522,-0.9689421032,4.4950369627 H,0,-0.0686398926,0.0546163748,5.3339003621 C,0,2.4548899074,-0.0067158405,4.3745233684 H,0,3.0448622919,-0.9145012774,4.197805465 H,0,3.0878491987,0.8459586753,4.1073552747 H,0,2.259856938,0.0460185528,5.4458447186 N,0,2.4143150461,-0.0158425696,1.5046345663 H,0,2.3873154733,-0.3909246016,0.5679532952 H,0,3.1978086876,-0.3868533718,2.021622003 H,0,0.5523280372,0.8332223698,-0.440255619 H,0,0.456981183,-0.9275005949,-0.4437161682 H,0,-1.0196501289,0.0295450938,-0.4361499932 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.097 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4056 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3923 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4056 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.4045 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3923 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.5068 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.086 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3931 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.509 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.086 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0922 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0922 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.0952 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.097 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.095 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.0902 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0093 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0093 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 111.675 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 112.0248 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.873 calculate D2E/DX2 analytically ! ! A4 A(21,1,22) 107.1098 calculate D2E/DX2 analytically ! ! A5 A(21,1,23) 107.7883 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.1303 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.3258 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7197 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.952 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.9232 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 119.9897 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 119.9897 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.952 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 120.3258 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 120.7197 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.3725 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 118.4213 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 119.2057 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.423 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.2834 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.2834 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.3725 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.4213 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.2057 calculate D2E/DX2 analytically ! ! A25 A(6,9,10) 111.3991 calculate D2E/DX2 analytically ! ! A26 A(6,9,11) 111.3991 calculate D2E/DX2 analytically ! ! A27 A(6,9,12) 111.4748 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 107.8164 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 107.2658 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 107.2658 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 112.0248 calculate D2E/DX2 analytically ! ! A32 A(4,14,16) 111.675 calculate D2E/DX2 analytically ! ! A33 A(4,14,17) 110.873 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.1098 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 107.1303 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 107.7883 calculate D2E/DX2 analytically ! ! A37 A(3,18,19) 114.9866 calculate D2E/DX2 analytically ! ! A38 A(3,18,20) 114.9866 calculate D2E/DX2 analytically ! ! A39 A(19,18,20) 111.0691 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) -58.1827 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,7) 121.2321 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 61.9689 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,7) -118.6163 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) -178.4071 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,7) 1.0076 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.7817 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,18) 2.3706 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.6433 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,18) -177.0545 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -179.3323 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.4222 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0904 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.8449 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.6433 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) -178.7817 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,5) 177.0545 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,14) -2.3706 calculate D2E/DX2 analytically ! ! D19 D(2,3,18,19) -26.3456 calculate D2E/DX2 analytically ! ! D20 D(2,3,18,20) -157.2457 calculate D2E/DX2 analytically ! ! D21 D(4,3,18,19) 157.2457 calculate D2E/DX2 analytically ! ! D22 D(4,3,18,20) 26.3456 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0904 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,13) -179.8449 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 179.3323 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,13) -0.4222 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) -61.9689 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) 58.1827 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,17) 178.4071 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) 118.6163 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) -121.2321 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,17) -1.0076 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) -0.4461 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,9) 178.4109 calculate D2E/DX2 analytically ! ! D35 D(13,5,6,7) 179.3066 calculate D2E/DX2 analytically ! ! D36 D(13,5,6,9) -1.8364 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,2) 0.4461 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) -179.3066 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,2) -178.4109 calculate D2E/DX2 analytically ! ! D40 D(9,6,7,8) 1.8364 calculate D2E/DX2 analytically ! ! D41 D(5,6,9,10) 30.3774 calculate D2E/DX2 analytically ! ! D42 D(5,6,9,11) 150.8098 calculate D2E/DX2 analytically ! ! D43 D(5,6,9,12) -89.4064 calculate D2E/DX2 analytically ! ! D44 D(7,6,9,10) -150.8098 calculate D2E/DX2 analytically ! ! D45 D(7,6,9,11) -30.3774 calculate D2E/DX2 analytically ! ! D46 D(7,6,9,12) 89.4064 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.005666 -0.019076 -0.038633 2 6 0 -0.018956 -0.015378 1.468113 3 6 0 1.187760 -0.038973 2.188565 4 6 0 1.166171 -0.009425 3.593711 5 6 0 -0.062068 0.029408 4.248227 6 6 0 -1.273579 0.041956 3.560659 7 6 0 -1.221523 0.023584 2.168674 8 1 0 -2.148573 0.044169 1.603414 9 6 0 -2.591546 0.048476 4.295473 10 1 0 -2.508511 0.557457 5.258205 11 1 0 -3.368060 0.553139 3.716551 12 1 0 -2.944365 -0.968942 4.495037 13 1 0 -0.068640 0.054616 5.333900 14 6 0 2.454890 -0.006716 4.374523 15 1 0 3.044862 -0.914501 4.197805 16 1 0 3.087849 0.845959 4.107355 17 1 0 2.259857 0.046019 5.445845 18 7 0 2.414315 -0.015843 1.504635 19 1 0 2.387315 -0.390925 0.567953 20 1 0 3.197809 -0.386853 2.021622 21 1 0 0.552328 0.833222 -0.440256 22 1 0 0.456981 -0.927501 -0.443716 23 1 0 -1.019650 0.029545 -0.436150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506809 0.000000 3 C 2.526870 1.405622 0.000000 4 C 3.816702 2.433666 1.405622 0.000000 5 C 4.287505 2.780809 2.410177 1.392289 0.000000 6 C 3.816573 2.440515 2.819110 2.440515 1.393078 7 C 2.520383 1.392289 2.410177 2.780809 2.380947 8 H 2.700439 2.134741 3.388279 3.866740 3.368792 9 C 5.047356 3.823121 4.327801 3.823121 2.529991 10 H 5.886689 4.570647 4.841574 4.073718 2.698884 11 H 5.072921 4.073718 4.841574 4.570647 3.389182 12 H 5.485650 4.316199 4.822771 4.316199 3.060271 13 H 5.373407 3.866740 3.388279 2.134741 1.085986 14 C 5.052765 3.816702 2.526870 1.506809 2.520383 15 H 5.296689 4.200789 2.872703 2.171077 3.247541 16 H 5.244744 4.166502 2.841689 2.165262 3.257081 17 H 5.934334 4.584660 3.430231 2.151656 2.612642 18 N 2.870190 2.433545 1.404540 2.433545 3.696190 19 H 2.496513 2.596433 2.046750 3.285109 4.440785 20 H 3.826507 3.285109 2.046750 2.596433 3.969614 21 H 1.095021 2.165262 2.841689 4.166502 4.796402 22 H 1.096983 2.171077 2.872703 4.200789 4.816577 23 H 1.090206 2.151656 3.430231 4.584660 4.781250 6 7 8 9 10 6 C 0.000000 7 C 1.393078 0.000000 8 H 2.143927 1.085986 0.000000 9 C 1.508983 2.529991 2.728264 0.000000 10 H 2.161588 3.389182 3.708169 1.092158 0.000000 11 H 2.161588 2.698884 2.492298 1.092158 1.765089 12 H 2.164834 3.060271 3.165622 1.095193 1.761332 13 H 2.143927 3.368792 4.271154 2.728264 2.492298 14 C 3.816573 4.287505 5.373407 5.047356 5.072921 15 H 4.468747 4.816577 5.884019 5.718912 5.842179 16 H 4.468485 4.796402 5.859412 5.738196 5.720746 17 H 4.004886 4.781250 5.847951 4.985927 4.799386 18 N 4.222693 3.696190 4.564352 5.731628 6.217087 19 H 4.748244 3.969614 4.672876 6.235105 6.845948 20 H 4.748244 4.440785 5.380007 6.235105 6.627916 21 H 4.468485 3.257081 3.477651 5.738196 6.474352 22 H 4.468747 3.247541 3.453085 5.718912 6.596298 23 H 4.004886 2.612642 2.331202 4.985927 5.909406 11 12 13 14 15 11 H 0.000000 12 H 1.761332 0.000000 13 H 3.708169 3.165622 0.000000 14 C 5.886689 5.485650 2.700439 0.000000 15 H 6.596298 5.996846 3.453085 1.096983 0.000000 16 H 6.474352 6.311242 3.477651 1.095021 1.763306 17 H 5.909406 5.386846 2.331202 1.090206 1.759669 18 N 6.217087 6.210182 4.564352 2.870190 2.908324 19 H 6.627916 6.647023 5.380007 3.826507 3.725900 20 H 6.845948 6.647023 4.672876 2.496513 2.244455 21 H 5.720746 6.311242 5.859412 5.244744 5.547871 22 H 5.842179 5.996846 5.884019 5.296689 5.314228 23 H 4.799386 5.386846 5.847951 5.934334 6.235786 16 17 18 19 20 16 H 0.000000 17 H 1.765511 0.000000 18 N 2.823208 3.944721 0.000000 19 H 3.814183 4.899080 1.009350 0.000000 20 H 2.425325 3.576651 1.009350 1.664352 0.000000 21 H 5.206707 6.179120 2.823208 2.425325 3.814183 22 H 5.547871 6.235786 2.908324 2.244455 3.725900 23 H 6.179120 6.734486 3.944721 3.576651 4.899080 21 22 23 21 H 0.000000 22 H 1.763306 0.000000 23 H 1.765511 1.759669 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024230 -1.128885 2.526382 2 6 0 -0.003897 -0.383809 1.216833 3 6 0 0.003017 -1.087402 0.000000 4 6 0 -0.003897 -0.383809 -1.216833 5 6 0 -0.003897 1.008231 -1.190473 6 6 0 0.000861 1.731707 0.000000 7 6 0 -0.003897 1.008231 1.190473 8 1 0 -0.011851 1.543096 2.135577 9 6 0 0.036508 3.240269 0.000000 10 1 0 -0.459044 3.650577 -0.882545 11 1 0 -0.459044 3.650577 0.882545 12 1 0 1.064858 3.617022 0.000000 13 1 0 -0.011851 1.543096 -2.135577 14 6 0 -0.024230 -1.128885 -2.526382 15 1 0 0.866720 -1.755374 -2.657114 16 1 0 -0.895470 -1.787739 -2.603353 17 1 0 -0.055550 -0.435689 -3.367243 18 7 0 -0.059346 -2.490557 0.000000 19 1 0 0.301469 -2.933369 0.832176 20 1 0 0.301469 -2.933369 -0.832176 21 1 0 -0.895470 -1.787739 2.603353 22 1 0 0.866720 -1.755374 2.657114 23 1 0 -0.055550 -0.435689 3.367243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7392055 1.2579895 0.7405589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 212 symmetry adapted cartesian basis functions of A' symmetry. There are 156 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 150 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9479301546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 1.19D-06 NBF= 198 150 NBsUse= 347 1.00D-06 EigRej= 8.78D-07 NBFU= 197 150 Initial guess from the checkpoint file: "/scratch/webmo-13362/124509/Gau-17148.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') 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) = -405.678986474 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 347 NBasis= 348 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 347 NOA= 37 NOB= 37 NVA= 310 NVB= 310 **** Warning!!: The largest alpha MO coefficient is 0.23943011D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 2.55D-14 2.22D-09 XBig12= 1.67D+02 7.87D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.55D-14 2.22D-09 XBig12= 5.13D+01 1.58D+00. 45 vectors produced by pass 2 Test12= 2.55D-14 2.22D-09 XBig12= 1.01D+00 2.08D-01. 45 vectors produced by pass 3 Test12= 2.55D-14 2.22D-09 XBig12= 5.58D-03 1.04D-02. 45 vectors produced by pass 4 Test12= 2.55D-14 2.22D-09 XBig12= 3.26D-05 5.37D-04. 45 vectors produced by pass 5 Test12= 2.55D-14 2.22D-09 XBig12= 8.01D-08 2.94D-05. 21 vectors produced by pass 6 Test12= 2.55D-14 2.22D-09 XBig12= 1.33D-10 1.35D-06. 13 vectors produced by pass 7 Test12= 2.55D-14 2.22D-09 XBig12= 5.01D-12 4.41D-07. 8 vectors produced by pass 8 Test12= 2.55D-14 2.22D-09 XBig12= 4.60D-13 6.99D-08. 5 vectors produced by pass 9 Test12= 2.55D-14 2.22D-09 XBig12= 5.97D-15 9.12D-09. 5 vectors produced by pass 10 Test12= 2.55D-14 2.22D-09 XBig12= 9.19D-15 1.10D-08. 5 vectors produced by pass 11 Test12= 2.55D-14 2.22D-09 XBig12= 2.65D-14 2.48D-08. 3 vectors produced by pass 12 Test12= 2.55D-14 2.22D-09 XBig12= 1.59D-15 5.19D-09. 3 vectors produced by pass 13 Test12= 2.55D-14 2.22D-09 XBig12= 1.02D-14 1.00D-08. 3 vectors produced by pass 14 Test12= 2.55D-14 2.22D-09 XBig12= 9.77D-15 1.33D-08. 2 vectors produced by pass 15 Test12= 2.55D-14 2.22D-09 XBig12= 2.44D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 338 with 45 vectors. Isotropic polarizability for W= 0.000000 118.86 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') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (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 -- -14.31808 -10.20100 -10.16972 -10.16970 -10.16759 Alpha occ. eigenvalues -- -10.16758 -10.16341 -10.15841 -10.15729 -10.15725 Alpha occ. eigenvalues -- -0.92098 -0.84172 -0.78188 -0.76456 -0.70166 Alpha occ. eigenvalues -- -0.67804 -0.66858 -0.58340 -0.56789 -0.51920 Alpha occ. eigenvalues -- -0.51126 -0.44818 -0.43996 -0.43198 -0.41740 Alpha occ. eigenvalues -- -0.41644 -0.40882 -0.40280 -0.40257 -0.38786 Alpha occ. eigenvalues -- -0.36644 -0.35291 -0.33959 -0.33144 -0.30267 Alpha occ. eigenvalues -- -0.23617 -0.19968 Alpha virt. eigenvalues -- -0.00553 -0.00282 0.00846 0.01379 0.01396 Alpha virt. eigenvalues -- 0.03280 0.03456 0.04250 0.04987 0.06080 Alpha virt. eigenvalues -- 0.06096 0.06337 0.06566 0.07916 0.07978 Alpha virt. eigenvalues -- 0.09410 0.09441 0.10196 0.10600 0.11594 Alpha virt. eigenvalues -- 0.12360 0.12981 0.14186 0.14225 0.14730 Alpha virt. eigenvalues -- 0.15198 0.15913 0.16669 0.16690 0.17429 Alpha virt. eigenvalues -- 0.17464 0.18422 0.18652 0.19568 0.19626 Alpha virt. eigenvalues -- 0.20433 0.20872 0.21741 0.21882 0.22555 Alpha virt. eigenvalues -- 0.22821 0.23002 0.23561 0.24324 0.24597 Alpha virt. eigenvalues -- 0.24832 0.25336 0.25909 0.26975 0.28030 Alpha virt. eigenvalues -- 0.28088 0.28681 0.29106 0.30079 0.30228 Alpha virt. eigenvalues -- 0.31543 0.32014 0.33188 0.34071 0.37114 Alpha virt. eigenvalues -- 0.37881 0.38479 0.39166 0.41656 0.42433 Alpha virt. eigenvalues -- 0.44925 0.45587 0.45784 0.49190 0.49271 Alpha virt. eigenvalues -- 0.50888 0.52750 0.53147 0.53543 0.53954 Alpha virt. eigenvalues -- 0.54932 0.55945 0.56350 0.56822 0.58135 Alpha virt. eigenvalues -- 0.58454 0.59059 0.60038 0.60933 0.61610 Alpha virt. eigenvalues -- 0.62648 0.63371 0.63866 0.64270 0.64716 Alpha virt. eigenvalues -- 0.66395 0.66820 0.67044 0.67296 0.68020 Alpha virt. eigenvalues -- 0.69447 0.70682 0.72164 0.72965 0.73911 Alpha virt. eigenvalues -- 0.74468 0.74602 0.74823 0.75189 0.79323 Alpha virt. eigenvalues -- 0.79587 0.81904 0.82869 0.83007 0.84917 Alpha virt. eigenvalues -- 0.85602 0.85827 0.87283 0.87692 0.88387 Alpha virt. eigenvalues -- 0.89762 0.90754 0.94723 0.95274 0.96248 Alpha virt. eigenvalues -- 0.98023 0.98787 0.99738 1.02350 1.02819 Alpha virt. eigenvalues -- 1.04461 1.09391 1.09692 1.10710 1.12119 Alpha virt. eigenvalues -- 1.14593 1.15315 1.15967 1.16967 1.20069 Alpha virt. eigenvalues -- 1.22129 1.22240 1.23327 1.23919 1.26537 Alpha virt. eigenvalues -- 1.27626 1.30598 1.32511 1.33666 1.34200 Alpha virt. eigenvalues -- 1.35743 1.36621 1.37173 1.40034 1.41516 Alpha virt. eigenvalues -- 1.41614 1.42631 1.44950 1.45898 1.47592 Alpha virt. eigenvalues -- 1.48501 1.50793 1.55684 1.58122 1.60546 Alpha virt. eigenvalues -- 1.61607 1.63755 1.68322 1.71775 1.72019 Alpha virt. eigenvalues -- 1.76635 1.77332 1.79284 1.81004 1.83212 Alpha virt. eigenvalues -- 1.83224 1.85739 1.88035 1.88754 1.93241 Alpha virt. eigenvalues -- 1.94675 1.94721 1.96850 1.98413 2.00534 Alpha virt. eigenvalues -- 2.01524 2.06188 2.09205 2.18063 2.19085 Alpha virt. eigenvalues -- 2.20326 2.22809 2.25019 2.25265 2.29628 Alpha virt. eigenvalues -- 2.32314 2.32729 2.34465 2.35477 2.36474 Alpha virt. eigenvalues -- 2.36761 2.37449 2.37591 2.40241 2.44281 Alpha virt. eigenvalues -- 2.44877 2.46839 2.57878 2.61078 2.61443 Alpha virt. eigenvalues -- 2.62250 2.65008 2.65449 2.68813 2.70700 Alpha virt. eigenvalues -- 2.70757 2.74155 2.75990 2.76500 2.78535 Alpha virt. eigenvalues -- 2.81133 2.82248 2.85075 2.90357 2.92204 Alpha virt. eigenvalues -- 2.92906 2.95047 2.95153 2.98029 3.03704 Alpha virt. eigenvalues -- 3.10332 3.10612 3.14374 3.16643 3.17797 Alpha virt. eigenvalues -- 3.19637 3.19852 3.21623 3.24863 3.24918 Alpha virt. eigenvalues -- 3.27319 3.28175 3.29925 3.31682 3.34380 Alpha virt. eigenvalues -- 3.36412 3.38797 3.40668 3.41498 3.44516 Alpha virt. eigenvalues -- 3.44717 3.48977 3.49361 3.50421 3.51039 Alpha virt. eigenvalues -- 3.52767 3.52836 3.54597 3.56125 3.62079 Alpha virt. eigenvalues -- 3.62263 3.64685 3.66378 3.67914 3.68586 Alpha virt. eigenvalues -- 3.70111 3.72923 3.74760 3.76001 3.76789 Alpha virt. eigenvalues -- 3.81319 3.82196 3.84687 3.88232 3.90837 Alpha virt. eigenvalues -- 3.94029 3.97775 3.98796 4.01224 4.06091 Alpha virt. eigenvalues -- 4.11919 4.12612 4.17289 4.18582 4.21103 Alpha virt. eigenvalues -- 4.21647 4.21767 4.22556 4.29130 4.32005 Alpha virt. eigenvalues -- 4.36735 4.37794 4.45325 4.64538 4.71117 Alpha virt. eigenvalues -- 4.87027 4.89526 4.92597 5.02479 5.06861 Alpha virt. eigenvalues -- 5.11754 5.13222 5.32912 5.39827 5.40481 Alpha virt. eigenvalues -- 23.66098 23.93934 23.95825 24.02009 24.15936 Alpha virt. eigenvalues -- 24.17776 24.20517 24.20886 24.32227 35.74536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.596638 0.058911 -0.435942 -0.086216 0.065311 -0.023363 2 C 0.058911 6.253153 -0.696289 -0.384001 0.711703 -0.297022 3 C -0.435942 -0.696289 12.319005 -0.696289 -2.286946 0.634955 4 C -0.086216 -0.384001 -0.696289 6.253153 0.172253 -0.297022 5 C 0.065311 0.711703 -2.286946 0.172253 8.704534 0.150644 6 C -0.023363 -0.297022 0.634955 -0.297022 0.150644 5.884380 7 C 0.087532 0.172253 -2.286946 0.711703 -1.457062 0.150644 8 H 0.005510 -0.021144 0.034235 -0.014602 0.059354 0.008672 9 C -0.032439 0.049495 0.232547 0.049495 -0.154277 -0.312537 10 H -0.000240 -0.004074 0.005967 0.019180 -0.007305 -0.108878 11 H -0.000282 0.019180 0.005967 -0.004074 0.005888 -0.108878 12 H 0.000275 -0.002792 -0.000333 -0.002792 -0.018040 0.034980 13 H -0.001930 -0.014602 0.034235 -0.021144 0.252325 0.008672 14 C -0.033260 -0.086216 -0.435942 0.058911 0.087532 -0.023363 15 H 0.001188 0.007767 0.018488 -0.065281 0.005864 -0.011273 16 H -0.001417 -0.008481 -0.155007 0.034085 0.045621 0.004311 17 H 0.000119 0.000386 0.059528 -0.087223 -0.067469 0.028495 18 N 0.014623 0.029712 -0.205055 0.029712 0.078257 -0.042586 19 H -0.034541 -0.031813 0.033682 0.010783 -0.020501 0.001969 20 H 0.015370 0.010783 0.033682 -0.031813 0.010224 0.001969 21 H 0.427824 0.034085 -0.155007 -0.008481 0.009302 0.004311 22 H 0.394806 -0.065281 0.018488 0.007767 -0.003087 -0.011273 23 H 0.429691 -0.087223 0.059528 0.000386 0.006796 0.028495 7 8 9 10 11 12 1 C 0.087532 0.005510 -0.032439 -0.000240 -0.000282 0.000275 2 C 0.172253 -0.021144 0.049495 -0.004074 0.019180 -0.002792 3 C -2.286946 0.034235 0.232547 0.005967 0.005967 -0.000333 4 C 0.711703 -0.014602 0.049495 0.019180 -0.004074 -0.002792 5 C -1.457062 0.059354 -0.154277 -0.007305 0.005888 -0.018040 6 C 0.150644 0.008672 -0.312537 -0.108878 -0.108878 0.034980 7 C 8.704534 0.252325 -0.154277 0.005888 -0.007305 -0.018040 8 H 0.252325 0.605721 -0.005024 -0.000126 0.003813 0.000733 9 C -0.154277 -0.005024 5.541392 0.455280 0.455280 0.359920 10 H 0.005888 -0.000126 0.455280 0.574710 -0.025840 -0.035098 11 H -0.007305 0.003813 0.455280 -0.025840 0.574710 -0.035098 12 H -0.018040 0.000733 0.359920 -0.035098 -0.035098 0.582520 13 H 0.059354 -0.000586 -0.005024 0.003813 -0.000126 0.000733 14 C 0.065311 -0.001930 -0.032439 -0.000282 -0.000240 0.000275 15 H -0.003087 -0.000002 0.000777 0.000006 0.000000 -0.000005 16 H 0.009302 -0.000004 -0.000450 -0.000005 -0.000001 0.000001 17 H 0.006796 -0.000001 -0.000658 -0.000015 0.000002 0.000002 18 N 0.078257 -0.001001 0.003763 0.000005 0.000005 -0.000083 19 H 0.010224 -0.000064 0.000495 0.000000 0.000001 -0.000001 20 H -0.020501 0.000037 0.000495 0.000001 0.000000 -0.000001 21 H 0.045621 0.000217 -0.000450 -0.000001 -0.000005 0.000001 22 H 0.005864 0.000237 0.000777 0.000000 0.000006 -0.000005 23 H -0.067469 0.005955 -0.000658 0.000002 -0.000015 0.000002 13 14 15 16 17 18 1 C -0.001930 -0.033260 0.001188 -0.001417 0.000119 0.014623 2 C -0.014602 -0.086216 0.007767 -0.008481 0.000386 0.029712 3 C 0.034235 -0.435942 0.018488 -0.155007 0.059528 -0.205055 4 C -0.021144 0.058911 -0.065281 0.034085 -0.087223 0.029712 5 C 0.252325 0.087532 0.005864 0.045621 -0.067469 0.078257 6 C 0.008672 -0.023363 -0.011273 0.004311 0.028495 -0.042586 7 C 0.059354 0.065311 -0.003087 0.009302 0.006796 0.078257 8 H -0.000586 -0.001930 -0.000002 -0.000004 -0.000001 -0.001001 9 C -0.005024 -0.032439 0.000777 -0.000450 -0.000658 0.003763 10 H 0.003813 -0.000282 0.000006 -0.000005 -0.000015 0.000005 11 H -0.000126 -0.000240 0.000000 -0.000001 0.000002 0.000005 12 H 0.000733 0.000275 -0.000005 0.000001 0.000002 -0.000083 13 H 0.605721 0.005510 0.000237 0.000217 0.005955 -0.001001 14 C 0.005510 5.596638 0.394806 0.427824 0.429691 0.014623 15 H 0.000237 0.394806 0.597865 -0.047564 -0.023802 -0.005704 16 H 0.000217 0.427824 -0.047564 0.557793 -0.021003 0.013980 17 H 0.005955 0.429691 -0.023802 -0.021003 0.550659 -0.000896 18 N -0.001001 0.014623 -0.005704 0.013980 -0.000896 6.784015 19 H 0.000037 0.015370 0.000191 0.000017 -0.000017 0.361082 20 H -0.000064 -0.034541 0.007471 -0.005285 -0.000035 0.361082 21 H -0.000004 -0.001417 0.000000 -0.000014 0.000002 0.013980 22 H -0.000002 0.001188 -0.000003 0.000000 -0.000002 -0.005704 23 H -0.000001 0.000119 -0.000002 0.000002 0.000000 -0.000896 19 20 21 22 23 1 C -0.034541 0.015370 0.427824 0.394806 0.429691 2 C -0.031813 0.010783 0.034085 -0.065281 -0.087223 3 C 0.033682 0.033682 -0.155007 0.018488 0.059528 4 C 0.010783 -0.031813 -0.008481 0.007767 0.000386 5 C -0.020501 0.010224 0.009302 -0.003087 0.006796 6 C 0.001969 0.001969 0.004311 -0.011273 0.028495 7 C 0.010224 -0.020501 0.045621 0.005864 -0.067469 8 H -0.000064 0.000037 0.000217 0.000237 0.005955 9 C 0.000495 0.000495 -0.000450 0.000777 -0.000658 10 H 0.000000 0.000001 -0.000001 0.000000 0.000002 11 H 0.000001 0.000000 -0.000005 0.000006 -0.000015 12 H -0.000001 -0.000001 0.000001 -0.000005 0.000002 13 H 0.000037 -0.000064 -0.000004 -0.000002 -0.000001 14 C 0.015370 -0.034541 -0.001417 0.001188 0.000119 15 H 0.000191 0.007471 0.000000 -0.000003 -0.000002 16 H 0.000017 -0.005285 -0.000014 0.000000 0.000002 17 H -0.000017 -0.000035 0.000002 -0.000002 0.000000 18 N 0.361082 0.361082 0.013980 -0.005704 -0.000896 19 H 0.469663 -0.034830 -0.005285 0.007471 -0.000035 20 H -0.034830 0.469663 0.000017 0.000191 -0.000017 21 H -0.005285 0.000017 0.557793 -0.047564 -0.021003 22 H 0.007471 0.000191 -0.047564 0.597865 -0.023802 23 H -0.000035 -0.000017 -0.021003 -0.023802 0.550659 Mulliken charges: 1 1 C -0.448169 2 C 0.351510 3 C -0.136551 4 C 0.351510 5 C -0.350920 6 C 0.293695 7 C -0.350920 8 H 0.067674 9 C -0.451486 10 H 0.117014 11 H 0.117014 12 H 0.132845 13 H 0.067674 14 C -0.448169 15 H 0.122062 16 H 0.146078 17 H 0.119485 18 N -0.520173 19 H 0.216102 20 H 0.216102 21 H 0.146078 22 H 0.122062 23 H 0.119485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060544 2 C 0.351510 3 C -0.136551 4 C 0.351510 5 C -0.283246 6 C 0.293695 7 C -0.283246 9 C -0.084614 14 C -0.060544 18 N -0.087969 APT charges: 1 1 C 0.094775 2 C -0.031513 3 C 0.360298 4 C -0.031513 5 C -0.029454 6 C -0.048461 7 C -0.029454 8 H 0.016338 9 C 0.109796 10 H -0.022918 11 H -0.022918 12 H -0.044990 13 H 0.016338 14 C 0.094775 15 H -0.040212 16 H -0.024794 17 H -0.002112 18 N -0.642224 19 H 0.172680 20 H 0.172680 21 H -0.024794 22 H -0.040212 23 H -0.002112 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027657 2 C -0.031513 3 C 0.360298 4 C -0.031513 5 C -0.013116 6 C -0.048461 7 C -0.013116 9 C 0.018971 14 C 0.027657 18 N -0.296864 Electronic spatial extent (au): = 1612.1149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9151 Y= -1.0892 Z= 0.0000 Tot= 1.4226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8532 YY= -56.4721 ZZ= -57.1285 XY= -3.1857 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0353 YY= 3.3458 ZZ= 2.6895 XY= -3.1857 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1602 YYY= -17.9238 ZZZ= 0.0000 XYY= 10.3085 XXY= -2.1179 XXZ= 0.0000 XZZ= -0.6224 YZZ= -3.8258 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.4202 YYYY= -1177.8348 ZZZZ= -918.2639 XXXY= -2.5186 XXXZ= 0.0000 YYYX= -36.9733 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -225.8469 XXZZ= -176.5374 YYZZ= -340.2333 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.7379 N-N= 5.149479301546D+02 E-N=-1.971222870177D+03 KE= 4.038251583178D+02 Symmetry A' KE= 2.793092708719D+02 Symmetry A" KE= 1.245158874459D+02 Exact polarizability: 75.575 0.723 147.646 0.000 0.000 133.370 Approx polarizability: 119.611 1.333 219.591 0.000 0.000 199.805 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.8074 -0.0004 -0.0003 0.0002 11.5827 14.2972 Low frequencies --- 23.6930 118.8995 170.0291 Diagonal vibrational polarizability: 14.6174365 17.4562212 19.4354670 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 -- 23.1106 118.8906 170.0276 Red. masses -- 1.0164 2.5734 2.4560 Frc consts -- 0.0003 0.0214 0.0418 IR Inten -- 0.1923 0.5178 6.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 2 6 0.01 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 3 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 4 6 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 5 6 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 7 6 0.01 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 8 1 0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 9 6 0.00 0.00 0.01 0.14 0.00 0.00 0.16 -0.01 0.00 10 1 0.50 -0.01 -0.28 0.18 0.05 0.00 0.24 0.09 0.00 11 1 -0.50 0.01 -0.28 0.18 0.05 0.00 0.24 0.09 0.00 12 1 0.00 0.00 0.59 0.18 -0.10 0.00 0.23 -0.20 0.00 13 1 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 14 6 -0.02 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 15 1 -0.02 0.00 -0.01 -0.07 0.14 -0.16 0.32 0.23 0.06 16 1 -0.02 0.00 0.00 -0.05 -0.14 0.17 0.32 -0.22 -0.07 17 1 -0.02 0.00 0.00 -0.41 -0.01 0.01 0.03 0.00 0.00 18 7 0.00 0.00 0.00 0.24 -0.01 0.00 -0.02 0.00 0.00 19 1 0.01 0.00 0.00 0.31 0.05 0.00 0.01 0.02 0.00 20 1 -0.01 0.00 0.00 0.31 0.05 0.00 0.01 0.02 0.00 21 1 0.02 0.00 0.00 -0.05 -0.14 -0.17 0.32 -0.22 0.07 22 1 0.02 0.00 -0.01 -0.07 0.14 0.16 0.32 0.23 -0.06 23 1 0.02 0.00 0.00 -0.41 -0.01 -0.01 0.03 0.00 0.00 4 5 6 A" A' A" Frequencies -- 171.2481 190.4722 224.9209 Red. masses -- 1.0325 1.2204 2.4538 Frc consts -- 0.0178 0.0261 0.0731 IR Inten -- 1.0303 0.3712 3.2079 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.11 0.02 0.01 2 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.09 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 0.01 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 5 6 0.02 0.00 0.00 -0.05 0.00 0.00 0.21 0.00 -0.01 6 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.01 8 1 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.36 0.00 -0.01 9 6 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.02 10 1 0.00 0.00 0.00 0.09 0.04 0.00 0.00 0.02 0.03 11 1 0.00 0.00 0.00 0.09 0.04 0.00 0.00 -0.02 0.03 12 1 0.00 0.00 -0.01 0.09 -0.09 0.00 0.00 0.00 0.03 13 1 0.04 0.00 0.00 -0.04 0.00 0.00 0.36 0.00 -0.01 14 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.11 -0.02 0.01 15 1 -0.22 -0.31 0.15 -0.18 -0.29 0.18 -0.17 -0.06 -0.13 16 1 -0.24 0.31 -0.16 -0.20 0.28 -0.18 -0.15 0.02 0.20 17 1 0.37 0.02 -0.01 0.40 0.01 -0.01 -0.23 -0.04 0.00 18 7 0.00 0.00 0.02 0.08 0.00 0.00 0.00 0.00 -0.05 19 1 0.13 0.00 -0.04 0.09 0.01 0.00 -0.36 -0.01 0.10 20 1 -0.13 0.00 -0.04 0.09 0.01 0.00 0.36 0.01 0.10 21 1 0.24 -0.31 -0.16 -0.20 0.28 0.18 0.15 -0.02 0.20 22 1 0.22 0.31 0.15 -0.18 -0.29 -0.18 0.17 0.06 -0.13 23 1 -0.37 -0.02 -0.01 0.40 0.01 0.01 0.23 0.04 0.00 7 8 9 A" A' A" Frequencies -- 273.7336 295.9052 306.1812 Red. masses -- 2.4601 2.5502 1.5248 Frc consts -- 0.1086 0.1316 0.0842 IR Inten -- 1.3169 0.5677 11.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 -0.02 0.00 0.19 0.14 0.01 -0.01 -0.05 2 6 -0.01 -0.01 0.05 -0.01 -0.04 0.00 -0.02 0.02 -0.02 3 6 0.00 0.00 0.04 -0.01 -0.08 0.00 0.00 0.00 -0.01 4 6 0.01 0.01 0.05 -0.01 -0.04 0.00 0.02 -0.02 -0.02 5 6 0.03 -0.01 0.08 0.01 -0.05 0.02 0.06 -0.01 -0.02 6 6 0.00 0.00 0.06 0.01 -0.04 0.00 0.00 0.00 -0.02 7 6 -0.03 0.01 0.08 0.01 -0.05 -0.02 -0.06 0.01 -0.02 8 1 -0.06 0.00 0.09 0.01 -0.05 -0.02 -0.13 0.01 -0.03 9 6 0.00 0.00 -0.26 -0.01 -0.05 0.00 0.00 0.00 0.06 10 1 0.02 -0.25 -0.38 -0.01 -0.06 0.00 -0.01 0.07 0.10 11 1 -0.02 0.25 -0.38 -0.01 -0.06 0.00 0.01 -0.07 0.10 12 1 0.00 0.00 -0.35 -0.01 -0.04 0.00 0.00 0.00 0.08 13 1 0.06 0.00 0.09 0.01 -0.05 0.02 0.13 -0.01 -0.03 14 6 -0.01 0.14 -0.02 0.00 0.19 -0.14 -0.01 0.01 -0.05 15 1 0.00 0.18 -0.13 0.00 0.23 -0.30 0.03 0.10 -0.14 16 1 0.00 0.12 -0.06 0.00 0.20 -0.30 0.03 -0.05 -0.02 17 1 -0.07 0.24 0.07 -0.01 0.38 0.02 -0.15 0.04 -0.02 18 7 0.00 0.00 0.02 0.01 -0.09 0.00 0.00 0.00 0.15 19 1 0.11 -0.03 -0.04 0.02 -0.08 0.00 0.61 0.07 -0.08 20 1 -0.11 0.03 -0.04 0.02 -0.08 0.00 -0.61 -0.07 -0.08 21 1 0.00 -0.12 -0.06 0.00 0.20 0.30 -0.03 0.05 -0.02 22 1 0.00 -0.18 -0.13 0.00 0.23 0.30 -0.03 -0.10 -0.14 23 1 0.07 -0.24 0.07 -0.01 0.38 -0.02 0.15 -0.04 -0.02 10 11 12 A' A" A' Frequencies -- 345.3547 352.7304 465.0463 Red. masses -- 3.7889 1.7362 5.4952 Frc consts -- 0.2663 0.1273 0.7002 IR Inten -- 5.5530 9.5380 2.4255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.06 0.09 0.00 0.04 -0.15 2 6 0.20 0.00 0.00 -0.01 -0.02 0.03 0.01 -0.03 -0.14 3 6 0.26 0.00 0.00 0.00 0.00 0.01 0.02 -0.23 0.00 4 6 0.20 0.00 0.00 0.01 0.02 0.03 0.01 -0.03 0.14 5 6 -0.11 0.00 0.00 0.02 0.01 0.01 -0.01 0.02 0.10 6 6 -0.23 -0.01 0.00 0.00 0.00 0.02 0.00 0.21 0.00 7 6 -0.11 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.02 -0.10 8 1 -0.22 0.00 0.00 -0.05 -0.01 0.01 -0.03 -0.14 -0.01 9 6 0.08 -0.02 0.00 0.00 0.00 -0.04 0.01 0.30 0.00 10 1 0.21 0.12 -0.01 0.00 -0.05 -0.06 0.01 0.30 0.00 11 1 0.21 0.12 0.01 0.00 0.05 -0.06 0.01 0.30 0.00 12 1 0.19 -0.33 0.00 0.00 0.00 -0.05 0.01 0.29 0.00 13 1 -0.22 0.00 0.00 0.05 0.01 0.01 -0.03 -0.14 0.01 14 6 -0.01 0.01 -0.01 0.00 -0.06 0.09 0.00 0.04 0.15 15 1 -0.07 -0.03 -0.18 0.02 -0.04 0.12 0.00 0.04 0.14 16 1 -0.06 0.06 0.14 0.02 -0.09 0.15 0.00 0.05 0.14 17 1 -0.14 0.02 0.01 -0.04 -0.13 0.03 0.01 0.05 0.15 18 7 -0.13 0.02 0.00 0.00 0.00 -0.18 -0.02 -0.31 0.00 19 1 -0.31 -0.12 0.00 0.41 -0.16 -0.44 0.04 -0.28 -0.01 20 1 -0.31 -0.12 0.00 -0.41 0.16 -0.44 0.04 -0.28 0.01 21 1 -0.06 0.06 -0.14 -0.02 0.09 0.15 0.00 0.05 -0.14 22 1 -0.07 -0.03 0.18 -0.02 0.04 0.12 0.00 0.04 -0.14 23 1 -0.14 0.02 -0.01 0.04 0.13 0.03 0.01 0.05 -0.15 13 14 15 A" A" A' Frequencies -- 508.3156 510.7128 568.9746 Red. masses -- 3.1514 3.1897 2.5482 Frc consts -- 0.4798 0.4902 0.4860 IR Inten -- 0.7286 0.0462 50.6057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.09 0.00 0.04 -0.03 0.00 -0.06 0.10 2 6 -0.10 -0.02 -0.11 0.28 -0.01 -0.04 -0.05 -0.03 0.05 3 6 0.00 0.00 -0.12 0.00 0.00 -0.04 0.14 -0.01 0.00 4 6 0.10 0.02 -0.11 -0.28 0.01 -0.04 -0.05 -0.03 -0.05 5 6 -0.03 0.04 0.15 0.11 0.01 0.05 -0.09 0.00 -0.01 6 6 0.00 0.00 0.20 0.00 0.00 0.07 0.21 0.05 0.00 7 6 0.03 -0.04 0.15 -0.11 -0.01 0.05 -0.09 0.00 0.01 8 1 0.13 -0.19 0.23 -0.39 -0.06 0.08 -0.33 0.00 0.01 9 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.02 0.12 0.00 10 1 0.00 -0.22 -0.13 0.00 -0.07 -0.04 -0.08 0.02 0.00 11 1 0.00 0.22 -0.13 0.00 0.07 -0.04 -0.08 0.02 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 -0.04 -0.07 0.36 0.00 13 1 -0.13 0.19 0.23 0.39 0.06 0.08 -0.33 0.00 -0.01 14 6 0.00 -0.12 -0.09 0.00 -0.04 -0.03 0.00 -0.06 -0.10 15 1 -0.05 -0.19 -0.05 0.13 0.08 0.26 0.04 -0.02 -0.03 16 1 -0.04 -0.10 0.13 0.12 -0.17 -0.22 0.03 -0.09 -0.19 17 1 -0.06 -0.27 -0.21 0.14 -0.10 -0.08 0.05 -0.06 -0.11 18 7 0.00 0.00 0.04 0.00 0.00 0.01 0.03 0.04 0.00 19 1 0.08 0.14 0.08 -0.05 0.05 0.05 -0.38 -0.18 0.05 20 1 -0.08 -0.14 0.08 0.05 -0.05 0.05 -0.38 -0.18 -0.05 21 1 0.04 0.10 0.13 -0.12 0.17 -0.22 0.03 -0.09 0.19 22 1 0.05 0.19 -0.05 -0.13 -0.08 0.26 0.04 -0.02 0.03 23 1 0.06 0.27 -0.21 -0.14 0.10 -0.08 0.05 -0.06 0.11 16 17 18 A" A' A' Frequencies -- 572.0602 576.0874 628.3607 Red. masses -- 3.6332 3.4248 1.5611 Frc consts -- 0.7005 0.6697 0.3632 IR Inten -- 0.7744 11.0940 182.0623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.12 0.00 -0.11 0.18 -0.01 0.01 -0.02 2 6 0.00 0.19 0.03 0.04 -0.03 0.09 -0.03 -0.01 -0.01 3 6 0.00 0.00 0.10 -0.11 0.00 0.00 -0.04 -0.02 0.00 4 6 0.00 -0.19 0.03 0.04 -0.03 -0.09 -0.03 -0.01 0.01 5 6 0.00 -0.19 0.11 0.07 0.02 -0.02 0.06 -0.02 0.02 6 6 0.00 0.00 0.02 -0.18 0.09 0.00 -0.10 0.01 0.00 7 6 0.00 0.19 0.11 0.07 0.02 0.02 0.06 -0.02 -0.02 8 1 0.01 0.23 0.09 0.28 0.03 0.02 0.22 -0.04 0.00 9 6 0.00 0.00 0.05 0.00 0.20 0.00 -0.01 0.01 0.00 10 1 -0.01 0.10 0.10 0.07 0.30 0.00 0.03 0.06 0.00 11 1 0.01 -0.10 0.10 0.07 0.30 0.00 0.03 0.06 0.00 12 1 0.00 0.00 0.10 0.07 0.01 0.00 0.03 -0.08 0.00 13 1 -0.01 -0.23 0.09 0.28 0.03 -0.02 0.22 -0.04 0.00 14 6 0.00 -0.07 -0.12 0.00 -0.11 -0.18 -0.01 0.01 0.02 15 1 0.00 -0.03 -0.28 -0.04 -0.14 -0.26 0.01 0.02 0.01 16 1 -0.01 -0.04 -0.28 -0.03 -0.08 -0.11 0.00 0.00 -0.01 17 1 0.00 0.13 0.04 -0.06 -0.11 -0.19 -0.03 0.02 0.03 18 7 0.00 0.00 -0.11 -0.01 -0.04 0.00 0.14 0.07 0.00 19 1 -0.07 -0.26 -0.21 0.22 0.08 -0.02 -0.59 -0.25 0.10 20 1 0.07 0.26 -0.21 0.22 0.08 0.02 -0.59 -0.25 -0.10 21 1 0.01 0.04 -0.28 -0.03 -0.08 0.11 0.00 0.00 0.01 22 1 0.00 0.03 -0.28 -0.04 -0.14 0.26 0.01 0.02 -0.01 23 1 0.00 -0.13 0.04 -0.06 -0.11 0.19 -0.03 0.02 -0.03 19 20 21 A' A' A' Frequencies -- 755.1423 783.2030 872.2371 Red. masses -- 4.2954 3.2603 1.3132 Frc consts -- 1.4432 1.1783 0.5886 IR Inten -- 14.6543 8.6407 20.8932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.01 0.01 0.05 0.02 0.00 0.00 2 6 -0.20 0.05 0.02 0.06 0.11 0.05 0.01 0.00 0.00 3 6 0.36 -0.01 0.00 -0.13 -0.05 0.00 0.03 0.00 0.00 4 6 -0.20 0.05 -0.02 0.06 0.11 -0.05 0.01 0.00 0.00 5 6 0.11 0.07 -0.04 -0.03 0.15 -0.08 -0.11 0.00 0.00 6 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.04 -0.01 0.00 7 6 0.11 0.07 0.04 -0.03 0.15 0.08 -0.11 0.00 0.00 8 1 0.32 0.12 0.01 -0.10 0.27 0.01 0.65 0.01 0.01 9 6 -0.02 -0.06 0.00 0.00 -0.14 0.00 0.03 0.00 0.00 10 1 0.03 0.00 0.00 -0.01 -0.15 0.00 -0.09 -0.11 0.02 11 1 0.03 0.00 0.00 -0.01 -0.15 0.00 -0.09 -0.11 -0.02 12 1 0.03 -0.19 0.00 -0.01 -0.12 0.00 -0.06 0.23 0.00 13 1 0.32 0.12 -0.01 -0.10 0.27 -0.01 0.65 0.01 -0.01 14 6 -0.04 0.00 -0.03 0.01 0.01 -0.05 0.02 0.00 0.00 15 1 0.09 0.12 0.28 -0.04 -0.08 0.04 -0.03 -0.05 -0.07 16 1 0.09 -0.14 -0.18 -0.02 0.01 0.19 -0.03 0.05 0.07 17 1 0.11 -0.09 -0.10 -0.04 -0.19 -0.21 -0.05 0.00 0.00 18 7 -0.08 -0.12 0.00 0.06 -0.22 0.00 -0.01 0.00 0.00 19 1 0.08 -0.11 -0.05 -0.21 -0.34 0.04 0.01 -0.01 -0.01 20 1 0.08 -0.11 0.05 -0.21 -0.34 -0.04 0.01 -0.01 0.01 21 1 0.09 -0.14 0.18 -0.02 0.01 -0.19 -0.03 0.05 -0.07 22 1 0.09 0.12 -0.28 -0.04 -0.08 -0.04 -0.03 -0.05 0.07 23 1 0.11 -0.09 0.10 -0.04 -0.19 0.21 -0.05 0.00 0.00 22 23 24 A" A" A' Frequencies -- 896.1683 923.8843 975.7560 Red. masses -- 1.3213 2.5911 3.9417 Frc consts -- 0.6252 1.3031 2.2111 IR Inten -- 0.0015 0.6444 0.0990 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.09 -0.10 0.00 -0.01 0.10 2 6 0.01 0.00 0.00 0.00 -0.04 0.08 0.00 0.04 -0.05 3 6 0.00 0.00 0.01 0.00 0.00 0.19 0.01 -0.03 0.00 4 6 -0.01 0.00 0.00 0.00 0.04 0.08 0.00 0.04 0.05 5 6 0.12 0.00 0.00 -0.01 0.14 -0.08 0.00 0.01 0.31 6 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.15 0.00 7 6 -0.12 0.00 0.00 0.01 -0.14 -0.08 0.00 0.01 -0.31 8 1 0.67 0.00 0.00 -0.04 -0.17 -0.06 0.02 0.02 -0.32 9 6 0.00 0.00 0.01 0.00 0.00 0.05 0.00 -0.14 0.00 10 1 0.01 -0.02 -0.01 0.02 -0.32 -0.11 0.00 -0.19 -0.02 11 1 -0.01 0.02 -0.01 -0.02 0.32 -0.11 0.00 -0.19 0.02 12 1 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 -0.16 0.00 13 1 -0.67 0.00 0.00 0.04 0.17 -0.06 0.02 0.02 0.32 14 6 -0.02 0.00 0.00 0.00 -0.09 -0.10 0.00 -0.01 -0.10 15 1 0.04 0.06 0.09 0.00 -0.05 -0.26 -0.02 -0.08 0.10 16 1 0.03 -0.06 -0.09 -0.02 -0.05 -0.25 0.03 -0.07 0.11 17 1 0.06 0.00 -0.01 0.00 0.04 0.01 -0.01 -0.27 -0.31 18 7 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.05 0.00 19 1 0.00 -0.01 -0.01 -0.08 -0.33 -0.10 0.03 0.07 0.00 20 1 0.00 0.01 -0.01 0.08 0.33 -0.10 0.03 0.07 0.00 21 1 -0.03 0.06 -0.09 0.02 0.05 -0.25 0.03 -0.07 -0.11 22 1 -0.04 -0.06 0.09 0.00 0.05 -0.26 -0.02 -0.08 -0.10 23 1 -0.06 0.00 -0.01 0.00 -0.04 0.01 -0.01 -0.27 0.31 25 26 27 A" A' A" Frequencies -- 1022.8635 1025.5128 1032.1368 Red. masses -- 1.4463 1.6571 1.4790 Frc consts -- 0.8915 1.0268 0.9283 IR Inten -- 4.4568 9.0602 6.4058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.08 0.00 0.11 0.02 0.00 0.06 0.01 2 6 0.00 0.04 -0.02 0.00 -0.01 0.05 0.00 -0.01 0.03 3 6 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 -0.04 -0.02 0.00 -0.01 -0.05 0.00 0.01 0.03 5 6 0.00 0.01 -0.02 0.00 -0.08 -0.02 0.00 0.07 0.04 6 6 0.00 0.00 0.01 -0.01 -0.08 0.00 0.00 0.00 -0.02 7 6 0.00 -0.01 -0.02 0.00 -0.08 0.02 0.00 -0.07 0.04 8 1 -0.01 -0.02 -0.02 -0.02 -0.12 0.04 0.02 -0.19 0.11 9 6 0.00 0.00 0.07 0.01 0.07 0.00 0.00 0.00 -0.13 10 1 0.02 -0.29 -0.08 -0.01 0.07 0.01 -0.04 0.52 0.14 11 1 -0.02 0.29 -0.08 -0.01 0.07 -0.01 0.04 -0.52 0.14 12 1 0.00 0.00 -0.14 -0.01 0.12 0.00 0.00 0.00 0.24 13 1 0.01 0.02 -0.02 -0.02 -0.12 -0.04 -0.02 0.19 0.11 14 6 0.00 -0.05 0.08 0.00 0.11 -0.02 0.00 -0.06 0.01 15 1 0.03 0.05 -0.19 -0.03 -0.01 0.34 0.01 0.00 -0.18 16 1 -0.04 0.04 -0.22 0.05 0.00 0.35 -0.03 0.00 -0.18 17 1 0.01 0.29 0.36 -0.01 -0.29 -0.35 0.00 0.13 0.16 18 7 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.05 0.26 0.08 0.01 0.00 -0.01 0.00 0.07 0.03 20 1 -0.05 -0.26 0.08 0.01 0.00 0.01 0.00 -0.07 0.03 21 1 0.04 -0.04 -0.22 0.05 0.00 -0.35 0.03 0.00 -0.18 22 1 -0.03 -0.05 -0.19 -0.03 -0.01 -0.34 -0.01 0.00 -0.18 23 1 -0.01 -0.29 0.36 -0.01 -0.29 0.35 0.00 -0.13 0.16 28 29 30 A' A" A' Frequencies -- 1058.1266 1061.1999 1063.4123 Red. masses -- 1.5178 1.4929 1.5015 Frc consts -- 1.0012 0.9905 1.0004 IR Inten -- 0.7209 0.0233 7.0609 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 2 6 -0.10 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 3 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 5 6 0.02 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 6 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.13 0.01 0.00 7 6 0.02 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 8 1 -0.08 -0.01 0.00 0.13 0.01 0.00 -0.16 0.01 -0.01 9 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.15 -0.01 0.00 10 1 0.06 0.07 -0.02 0.00 -0.01 0.00 -0.28 -0.33 0.08 11 1 0.06 0.07 0.02 0.00 0.01 0.00 -0.28 -0.33 -0.08 12 1 0.02 -0.14 0.00 0.00 0.00 -0.01 -0.12 0.69 0.00 13 1 -0.08 -0.01 0.00 -0.13 -0.01 0.00 -0.16 0.01 0.01 14 6 0.11 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 15 1 -0.14 -0.26 -0.35 -0.14 -0.26 -0.35 -0.02 -0.04 -0.07 16 1 -0.12 0.25 0.34 -0.12 0.26 0.34 -0.02 0.04 0.04 17 1 -0.22 0.00 0.01 -0.22 0.00 0.02 -0.03 0.02 0.02 18 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 21 1 -0.12 0.25 -0.34 0.12 -0.26 0.34 -0.02 0.04 -0.04 22 1 -0.14 -0.26 0.35 0.14 0.26 -0.35 -0.02 -0.04 0.07 23 1 -0.22 0.00 -0.01 0.22 0.00 0.02 -0.03 0.02 -0.02 31 32 33 A" A' A' Frequencies -- 1162.4563 1178.2897 1272.7652 Red. masses -- 1.6786 1.8163 2.7322 Frc consts -- 1.3365 1.4857 2.6077 IR Inten -- 2.9257 7.4103 31.5247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.07 0.00 -0.01 -0.04 0.00 -0.02 -0.02 2 6 0.00 -0.03 0.13 0.00 -0.01 0.10 0.00 0.04 0.12 3 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.01 0.26 0.00 4 6 0.00 0.03 0.13 0.00 -0.01 -0.10 0.00 0.04 -0.12 5 6 0.00 0.01 0.02 0.00 -0.03 0.08 0.00 -0.07 0.05 6 6 0.00 0.00 -0.03 0.00 -0.13 0.00 0.00 0.13 0.00 7 6 0.00 -0.01 0.02 0.00 -0.03 -0.08 0.00 -0.07 -0.05 8 1 0.00 0.23 -0.12 0.00 0.50 -0.39 0.00 -0.51 0.20 9 6 0.00 0.00 0.01 0.00 0.07 0.00 0.00 -0.03 0.00 10 1 0.01 -0.04 -0.01 0.00 0.10 0.01 0.01 -0.10 -0.03 11 1 -0.01 0.04 -0.01 0.00 0.10 -0.01 0.01 -0.10 0.03 12 1 0.00 0.00 -0.03 0.00 0.07 0.00 0.01 -0.09 0.00 13 1 0.00 -0.23 -0.12 0.00 0.50 0.39 0.00 -0.51 -0.20 14 6 0.00 -0.01 -0.07 0.00 -0.01 0.04 0.00 -0.02 0.02 15 1 -0.02 -0.05 0.00 0.02 0.04 0.00 0.05 0.07 0.02 16 1 0.02 -0.04 -0.02 -0.02 0.03 0.00 -0.05 0.06 0.01 17 1 -0.02 -0.11 -0.16 0.00 0.12 0.15 0.00 0.13 0.15 18 7 0.00 0.00 -0.09 0.00 -0.05 0.00 0.01 -0.13 0.00 19 1 0.11 0.57 0.16 -0.01 -0.08 -0.01 -0.02 -0.22 -0.03 20 1 -0.11 -0.57 0.16 -0.01 -0.08 0.01 -0.02 -0.22 0.03 21 1 -0.02 0.04 -0.02 -0.02 0.03 0.00 -0.05 0.06 -0.01 22 1 0.02 0.05 0.00 0.02 0.04 0.00 0.05 0.07 -0.02 23 1 0.02 0.11 -0.16 0.00 0.12 -0.15 0.00 0.13 -0.15 34 35 36 A" A' A" Frequencies -- 1296.8004 1322.7356 1340.8313 Red. masses -- 1.5779 5.9767 3.2747 Frc consts -- 1.5635 6.1611 3.4687 IR Inten -- 3.8307 18.6153 3.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.00 0.07 -0.08 0.00 0.02 -0.01 2 6 0.00 -0.13 -0.03 0.00 -0.22 0.27 0.00 -0.10 -0.08 3 6 0.00 0.00 -0.03 0.01 -0.21 0.00 0.00 0.00 0.24 4 6 0.00 0.13 -0.03 0.00 -0.22 -0.27 0.00 0.10 -0.08 5 6 0.00 -0.03 0.01 0.00 0.05 -0.05 0.00 -0.15 -0.12 6 6 0.00 0.00 0.09 0.01 0.34 0.00 0.00 0.00 0.19 7 6 0.00 0.03 0.01 0.00 0.05 0.05 0.00 0.15 -0.12 8 1 0.00 0.56 -0.29 0.01 0.25 -0.03 0.00 -0.36 0.17 9 6 0.00 0.00 -0.03 -0.01 -0.10 0.00 0.00 0.00 -0.03 10 1 -0.02 0.08 0.03 0.00 -0.22 -0.05 -0.04 0.10 0.03 11 1 0.02 -0.08 0.03 0.00 -0.22 0.05 0.04 -0.10 0.03 12 1 0.00 0.00 0.08 0.03 -0.20 0.00 0.00 0.00 0.13 13 1 0.00 -0.56 -0.29 0.01 0.25 0.03 0.00 0.36 0.17 14 6 0.00 -0.04 0.01 0.00 0.07 0.08 0.00 -0.02 -0.01 15 1 0.04 0.05 -0.12 -0.01 0.02 0.19 0.06 0.06 0.04 16 1 -0.05 0.04 -0.12 0.02 0.02 0.21 -0.06 0.07 0.02 17 1 0.01 0.04 0.07 0.00 0.12 0.14 -0.01 0.12 0.11 18 7 0.00 0.00 0.03 -0.01 0.11 0.00 0.00 0.00 -0.07 19 1 -0.03 -0.14 -0.03 0.05 0.15 0.00 0.09 0.40 0.11 20 1 0.03 0.14 -0.03 0.05 0.15 0.00 -0.09 -0.40 0.11 21 1 0.05 -0.04 -0.12 0.02 0.02 -0.21 0.06 -0.07 0.02 22 1 -0.04 -0.05 -0.12 -0.01 0.02 -0.19 -0.06 -0.06 0.04 23 1 -0.01 -0.04 0.07 0.00 0.12 -0.14 0.01 -0.12 0.11 37 38 39 A' A" A' Frequencies -- 1414.2003 1414.8960 1416.4507 Red. masses -- 1.2494 1.2476 1.2986 Frc consts -- 1.4722 1.4716 1.5351 IR Inten -- 0.0253 1.2956 0.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.06 0.00 -0.05 0.09 0.00 0.04 -0.07 2 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.04 5 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 6 6 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 8 1 0.00 -0.01 0.00 0.00 -0.05 0.03 0.00 -0.05 0.01 9 6 0.01 0.11 0.00 0.00 0.00 0.00 -0.01 -0.10 0.00 10 1 -0.14 -0.38 -0.13 -0.01 0.00 0.00 0.13 0.33 0.11 11 1 -0.14 -0.38 0.13 0.01 0.00 0.00 0.13 0.33 -0.11 12 1 0.18 -0.41 0.00 0.00 0.00 0.01 -0.16 0.37 0.00 13 1 0.00 -0.01 0.00 0.00 0.05 0.03 0.00 -0.05 -0.01 14 6 0.00 0.03 0.06 0.00 0.05 0.09 0.00 0.04 0.07 15 1 -0.11 -0.08 -0.23 -0.17 -0.14 -0.34 -0.12 -0.08 -0.27 16 1 0.10 -0.08 -0.24 0.16 -0.13 -0.36 0.11 -0.08 -0.28 17 1 0.00 -0.20 -0.15 -0.01 -0.31 -0.22 0.00 -0.23 -0.16 18 7 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 19 1 0.00 0.01 0.01 0.00 0.03 0.01 0.00 0.01 0.01 20 1 0.00 0.01 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.01 21 1 0.10 -0.08 0.24 -0.16 0.13 -0.36 0.11 -0.08 0.28 22 1 -0.11 -0.08 0.23 0.17 0.14 -0.34 -0.12 -0.08 0.27 23 1 0.00 -0.20 0.15 0.01 0.31 -0.22 0.00 -0.23 0.16 40 41 42 A" A' A' Frequencies -- 1449.2827 1472.8079 1486.6922 Red. masses -- 2.3683 1.5948 1.0433 Frc consts -- 2.9309 2.0383 1.3587 IR Inten -- 1.4741 22.3506 15.1147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.05 0.03 0.04 0.00 0.00 2 6 0.00 0.14 -0.03 0.00 -0.08 -0.07 0.01 0.00 0.00 3 6 0.00 0.00 0.04 -0.01 0.14 0.00 0.00 0.00 0.00 4 6 0.00 -0.14 -0.03 0.00 -0.08 0.07 0.01 0.00 0.00 5 6 0.00 0.10 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.20 0.00 0.06 0.00 0.00 0.00 0.00 7 6 0.00 -0.10 -0.06 0.00 0.00 0.03 0.00 0.00 0.00 8 1 0.01 0.21 -0.25 0.00 0.17 -0.07 -0.01 0.00 0.00 9 6 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 10 1 -0.27 -0.05 0.06 0.00 0.01 0.02 0.01 -0.01 -0.01 11 1 0.27 0.05 0.06 0.00 0.01 -0.02 0.01 -0.01 0.01 12 1 0.00 0.00 0.52 -0.01 0.01 0.00 0.00 0.01 0.00 13 1 -0.01 -0.21 -0.25 0.00 0.17 0.07 -0.01 0.00 0.00 14 6 0.00 0.05 0.00 0.00 0.05 -0.03 0.04 0.00 0.00 15 1 -0.12 -0.16 0.12 -0.26 -0.36 0.09 -0.01 -0.11 0.32 16 1 0.13 -0.15 0.09 0.28 -0.34 0.04 -0.06 0.15 -0.32 17 1 -0.02 0.08 0.04 -0.03 0.14 0.06 -0.50 -0.02 0.01 18 7 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 0.02 0.08 0.01 0.00 -0.12 -0.05 0.01 0.01 0.00 20 1 -0.02 -0.08 0.01 0.00 -0.12 0.05 0.01 0.01 0.00 21 1 -0.13 0.15 0.09 0.28 -0.34 -0.04 -0.06 0.15 0.32 22 1 0.12 0.16 0.12 -0.26 -0.36 -0.09 -0.01 -0.11 -0.32 23 1 0.02 -0.08 0.04 -0.03 0.14 -0.06 -0.50 -0.02 -0.01 43 44 45 A" A' A" Frequencies -- 1487.7970 1489.0098 1497.7294 Red. masses -- 1.0431 1.0474 1.0594 Frc consts -- 1.3604 1.3682 1.4001 IR Inten -- 0.0195 6.6280 0.1165 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.06 0.04 9 6 0.00 0.00 0.00 -0.05 0.02 0.00 0.00 0.00 -0.03 10 1 -0.02 -0.02 0.00 0.47 -0.23 -0.40 -0.29 -0.23 0.04 11 1 0.02 0.02 0.00 0.47 -0.23 0.40 0.29 0.23 0.04 12 1 0.00 0.00 0.04 -0.14 0.32 0.00 0.00 0.00 0.51 13 1 0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.06 0.04 14 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 15 1 0.02 0.12 -0.33 0.00 0.00 -0.01 0.16 0.24 -0.05 16 1 0.06 -0.14 0.32 0.00 -0.01 0.01 -0.18 0.24 -0.06 17 1 0.50 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.17 -0.12 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 20 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 21 1 -0.06 0.14 0.32 0.00 -0.01 -0.01 0.18 -0.24 -0.06 22 1 -0.02 -0.12 -0.33 0.00 0.00 0.01 -0.16 -0.24 -0.05 23 1 -0.50 -0.01 -0.01 0.01 0.00 0.00 0.01 0.17 -0.12 46 47 48 A" A' A" Frequencies -- 1511.7722 1524.9703 1627.0768 Red. masses -- 1.3001 1.7171 6.3282 Frc consts -- 1.7506 2.3527 9.8707 IR Inten -- 18.9336 80.6884 0.4106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.03 2 6 0.00 -0.07 0.02 0.00 -0.08 -0.08 0.00 -0.01 -0.25 3 6 0.00 0.00 -0.04 0.00 0.13 0.00 0.00 0.00 0.39 4 6 0.00 0.07 0.02 0.00 -0.08 0.08 0.00 0.01 -0.25 5 6 0.00 -0.05 0.02 0.00 -0.04 -0.05 0.00 0.13 0.19 6 6 0.00 0.00 -0.08 0.00 0.10 0.00 0.00 0.00 -0.30 7 6 0.00 0.05 0.02 0.00 -0.04 0.05 0.00 -0.13 0.19 8 1 0.00 -0.07 0.09 0.00 0.27 -0.12 0.00 0.32 -0.07 9 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.02 10 1 -0.23 -0.22 0.02 -0.01 -0.01 0.01 -0.09 -0.18 -0.01 11 1 0.23 0.22 0.02 -0.01 -0.01 -0.01 0.09 0.18 -0.01 12 1 0.00 0.00 0.40 0.00 -0.02 0.00 0.00 0.00 0.13 13 1 0.00 0.07 0.09 0.00 0.27 0.12 0.00 -0.32 -0.07 14 6 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.03 15 1 -0.18 -0.28 0.06 0.18 0.29 -0.08 0.00 0.00 -0.02 16 1 0.20 -0.26 0.01 -0.20 0.28 -0.04 0.00 0.00 -0.01 17 1 -0.03 0.20 0.15 0.02 -0.28 -0.23 0.01 0.06 0.07 18 7 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 -0.07 19 1 -0.01 -0.06 -0.01 -0.02 -0.04 0.00 0.06 0.29 0.07 20 1 0.01 0.06 -0.01 -0.02 -0.04 0.00 -0.06 -0.29 0.07 21 1 -0.20 0.26 0.01 -0.20 0.28 0.04 0.00 0.00 -0.01 22 1 0.18 0.28 0.06 0.18 0.29 0.08 0.00 0.00 -0.02 23 1 0.03 -0.20 0.15 0.02 -0.28 0.23 -0.01 -0.06 0.07 49 50 51 A' A' A" Frequencies -- 1645.4625 1664.9648 2995.9336 Red. masses -- 2.5196 1.4930 1.0458 Frc consts -- 4.0194 2.4385 5.5305 IR Inten -- 9.8118 65.0514 42.8078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.03 0.02 2 6 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 4 6 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.00 0.00 5 6 0.00 -0.17 -0.07 0.00 -0.08 -0.03 0.00 0.00 0.00 6 6 0.00 0.14 0.00 0.00 0.06 0.00 0.00 0.00 0.00 7 6 0.00 -0.17 0.07 0.00 -0.08 0.03 0.00 0.00 0.00 8 1 0.00 0.23 -0.16 0.00 0.10 -0.07 0.00 0.00 0.00 9 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.01 -0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 13 1 0.00 0.23 0.16 0.00 0.10 0.07 0.00 0.00 0.00 14 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.03 0.02 15 1 -0.05 -0.09 -0.01 -0.01 0.00 -0.03 0.49 -0.33 -0.06 16 1 0.05 -0.08 -0.01 0.00 0.00 -0.04 -0.27 -0.18 -0.02 17 1 0.00 0.09 0.07 0.00 0.01 0.01 -0.01 0.13 -0.14 18 7 0.01 -0.07 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 19 1 -0.16 0.43 0.32 0.21 -0.51 -0.40 0.00 0.00 0.00 20 1 -0.16 0.43 -0.32 0.21 -0.51 0.40 0.00 0.00 0.00 21 1 0.05 -0.08 0.01 0.00 0.00 0.04 0.27 0.18 -0.02 22 1 -0.05 -0.09 0.01 -0.01 0.00 0.03 -0.49 0.33 -0.06 23 1 0.00 0.09 -0.07 0.00 0.01 -0.01 0.01 -0.13 -0.14 52 53 54 A' A' A" Frequencies -- 2996.8077 3013.3580 3039.0281 Red. masses -- 1.0459 1.0424 1.0940 Frc consts -- 5.5343 5.5766 5.9530 IR Inten -- 45.2434 47.2790 4.3023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 0.00 0.00 0.00 -0.06 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 -0.19 0.14 -0.33 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 -0.19 0.14 0.33 0.00 0.00 0.00 12 1 -0.02 -0.01 0.00 0.77 0.26 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 -0.02 0.03 0.02 0.00 0.00 0.00 0.06 0.01 0.01 15 1 0.49 -0.33 -0.06 0.01 -0.01 0.00 -0.28 0.21 0.04 16 1 -0.26 -0.18 -0.02 -0.01 0.00 0.00 -0.48 -0.37 -0.04 17 1 -0.01 0.13 -0.14 0.00 0.00 0.00 0.01 0.07 -0.09 18 7 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 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.26 -0.18 0.02 -0.01 0.00 0.00 0.48 0.37 -0.04 22 1 0.49 -0.33 0.06 0.01 -0.01 0.00 0.28 -0.21 0.04 23 1 -0.01 0.13 0.14 0.00 0.00 0.00 -0.01 -0.07 -0.09 55 56 57 A' A' A" Frequencies -- 3039.1624 3063.3909 3090.2940 Red. masses -- 1.0939 1.0924 1.1018 Frc consts -- 5.9532 6.0400 6.1996 IR Inten -- 39.0522 22.2502 16.8873 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.03 9 6 0.00 0.00 0.00 0.09 -0.02 0.00 0.00 0.00 -0.09 10 1 0.00 0.00 0.00 -0.25 0.21 -0.48 0.33 -0.26 0.56 11 1 0.00 0.00 0.00 -0.25 0.21 0.48 -0.33 0.26 0.56 12 1 0.00 0.00 0.00 -0.52 -0.19 0.00 0.00 0.00 -0.02 13 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.03 14 6 0.06 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.28 0.20 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.48 -0.37 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.48 -0.37 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.28 0.20 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A' A" Frequencies -- 3101.3229 3101.5904 3142.5693 Red. masses -- 1.0959 1.0958 1.0890 Frc consts -- 6.2104 6.2106 6.3367 IR Inten -- 18.3789 10.3631 30.7322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.04 0.00 -0.05 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 8 1 0.00 -0.02 -0.04 0.00 -0.02 -0.04 -0.01 0.35 0.61 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 -0.04 0.00 -0.02 0.04 0.01 -0.35 0.61 14 6 0.00 0.05 -0.04 0.00 -0.05 0.04 0.00 0.00 0.00 15 1 0.09 -0.05 -0.02 -0.09 0.05 0.02 0.00 0.00 0.00 16 1 -0.15 -0.10 -0.02 0.15 0.10 0.02 -0.01 0.00 0.00 17 1 0.02 -0.43 0.51 -0.02 0.43 -0.51 0.00 -0.03 0.04 18 7 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 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.15 0.10 -0.02 0.15 0.10 -0.02 0.01 0.00 0.00 22 1 -0.09 0.05 -0.02 -0.09 0.05 -0.02 0.00 0.00 0.00 23 1 -0.02 0.43 0.51 -0.02 0.43 0.51 0.00 0.03 0.04 61 62 63 A' A' A" Frequencies -- 3144.5073 3559.4606 3650.5066 Red. masses -- 1.0895 1.0475 1.0977 Frc consts -- 6.3472 7.8193 8.6190 IR Inten -- 11.5603 7.7811 16.8131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.34 0.61 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.34 -0.61 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 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 -0.03 0.05 0.00 0.00 0.00 0.08 19 1 0.00 0.00 0.00 0.23 -0.31 0.59 -0.25 0.31 -0.58 20 1 0.00 0.00 0.00 0.23 -0.31 -0.59 0.25 -0.31 -0.58 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 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 -- 1037.681401434.623442436.99903 X 0.00755 0.00000 0.99997 Y 0.99997 0.00000 -0.00755 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08347 0.06037 0.03554 Rotational constants (GHZ): 1.73921 1.25799 0.74056 Zero-point vibrational energy 522688.5 (Joules/Mol) 124.92556 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.25 171.06 244.63 246.39 274.05 (Kelvin) 323.61 393.84 425.74 440.53 496.89 507.50 669.10 731.35 734.80 818.63 823.07 828.86 904.07 1086.48 1126.85 1254.95 1289.38 1329.26 1403.89 1471.67 1475.48 1485.01 1522.41 1526.83 1530.01 1672.51 1695.29 1831.22 1865.80 1903.12 1929.15 2034.72 2035.72 2037.95 2085.19 2119.04 2139.02 2140.61 2142.35 2154.90 2175.10 2194.09 2341.00 2367.45 2395.51 4310.47 4311.73 4335.54 4372.48 4372.67 4407.53 4446.24 4462.11 4462.49 4521.45 4524.24 5121.26 5252.26 Zero-point correction= 0.199082 (Hartree/Particle) Thermal correction to Energy= 0.209914 Thermal correction to Enthalpy= 0.210858 Thermal correction to Gibbs Free Energy= 0.162751 Sum of electronic and zero-point Energies= -405.479905 Sum of electronic and thermal Energies= -405.469073 Sum of electronic and thermal Enthalpies= -405.468128 Sum of electronic and thermal Free Energies= -405.516235 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.723 40.947 101.249 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.615 Rotational 0.889 2.981 29.674 Vibrational 129.945 34.985 30.960 Vibration 1 0.593 1.985 6.347 Vibration 2 0.609 1.934 3.118 Vibration 3 0.625 1.879 2.435 Vibration 4 0.626 1.878 2.422 Vibration 5 0.634 1.853 2.223 Vibration 6 0.650 1.803 1.919 Vibration 7 0.676 1.722 1.573 Vibration 8 0.690 1.681 1.440 Vibration 9 0.697 1.662 1.383 Vibration 10 0.724 1.585 1.187 Vibration 11 0.729 1.570 1.154 Vibration 12 0.822 1.328 0.752 Vibration 13 0.863 1.232 0.638 Vibration 14 0.866 1.226 0.632 Vibration 15 0.925 1.098 0.506 Vibration 16 0.928 1.092 0.500 Vibration 17 0.933 1.083 0.493 Q Log10(Q) Ln(Q) Total Bot 0.137986D-74 -74.860165 -172.371900 Total V=0 0.513800D+17 16.710795 38.478026 Vib (Bot) 0.327868D-88 -88.484301 -203.742633 Vib (Bot) 1 0.896201D+01 0.952405 2.192994 Vib (Bot) 2 0.171931D+01 0.235354 0.541923 Vib (Bot) 3 0.118524D+01 0.073808 0.169948 Vib (Bot) 4 0.117633D+01 0.070528 0.162396 Vib (Bot) 5 0.105058D+01 0.021428 0.049341 Vib (Bot) 6 0.877606D+00 -0.056701 -0.130558 Vib (Bot) 7 0.704669D+00 -0.152015 -0.350026 Vib (Bot) 8 0.644168D+00 -0.191001 -0.439795 Vib (Bot) 9 0.618947D+00 -0.208346 -0.479735 Vib (Bot) 10 0.535835D+00 -0.270969 -0.623929 Vib (Bot) 11 0.522132D+00 -0.282220 -0.649835 Vib (Bot) 12 0.364214D+00 -0.438643 -1.010014 Vib (Bot) 13 0.320935D+00 -0.493583 -1.136517 Vib (Bot) 14 0.318739D+00 -0.496565 -1.143383 Vib (Bot) 15 0.270770D+00 -0.567399 -1.306485 Vib (Bot) 16 0.268489D+00 -0.571073 -1.314944 Vib (Bot) 17 0.265548D+00 -0.575857 -1.325960 Vib (V=0) 0.122084D+04 3.086658 7.107293 Vib (V=0) 1 0.947595D+01 0.976623 2.248757 Vib (V=0) 2 0.229054D+01 0.359938 0.828787 Vib (V=0) 3 0.178639D+01 0.251977 0.580198 Vib (V=0) 4 0.177818D+01 0.249976 0.575590 Vib (V=0) 5 0.166349D+01 0.221021 0.508919 Vib (V=0) 6 0.151005D+01 0.178990 0.412140 Vib (V=0) 7 0.136404D+01 0.134826 0.310448 Vib (V=0) 8 0.131545D+01 0.119073 0.274176 Vib (V=0) 9 0.129567D+01 0.112495 0.259030 Vib (V=0) 10 0.123288D+01 0.090922 0.209356 Vib (V=0) 11 0.122293D+01 0.087400 0.201246 Vib (V=0) 12 0.111859D+01 0.048670 0.112068 Vib (V=0) 13 0.109414D+01 0.039072 0.089966 Vib (V=0) 14 0.109295D+01 0.038602 0.088884 Vib (V=0) 15 0.106861D+01 0.028819 0.066358 Vib (V=0) 16 0.106753D+01 0.028379 0.065344 Vib (V=0) 17 0.106614D+01 0.027815 0.064046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.617250D+08 7.790461 17.938200 Rotational 0.681828D+06 5.833675 13.432533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001530 -0.000002842 -0.000004423 2 6 -0.000011148 0.000002244 -0.000013923 3 6 0.000033916 0.000008907 -0.000018935 4 6 0.000005978 0.000002330 0.000016793 5 6 0.000007965 0.000001743 0.000006795 6 6 -0.000019201 -0.000005587 0.000010721 7 6 -0.000001597 0.000001695 -0.000010355 8 1 0.000003804 -0.000003535 -0.000001796 9 6 -0.000006594 0.000007026 0.000003657 10 1 0.000005267 -0.000002600 -0.000003740 11 1 0.000005956 -0.000002597 -0.000002504 12 1 -0.000001316 0.000003914 0.000000723 13 1 0.000003536 -0.000003536 -0.000002276 14 6 0.000002965 -0.000002820 0.000003639 15 1 -0.000003962 0.000001273 -0.000002054 16 1 -0.000001317 -0.000002902 0.000000852 17 1 -0.000000103 0.000002433 -0.000002129 18 7 -0.000013182 -0.000032538 0.000007441 19 1 -0.000002104 0.000013293 0.000007286 20 1 -0.000007336 0.000013267 -0.000002098 21 1 -0.000001410 -0.000002902 0.000000685 22 1 -0.000000338 0.000001291 0.000004445 23 1 0.000001751 0.000002442 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033916 RMS 0.000008646 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025871 RMS 0.000005017 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 --- 0.00003 0.00207 0.00213 0.00523 0.01510 Eigenvalues --- 0.01559 0.01626 0.01820 0.01848 0.01880 Eigenvalues --- 0.02090 0.02484 0.02550 0.02753 0.05733 Eigenvalues --- 0.05765 0.05784 0.05882 0.05900 0.05917 Eigenvalues --- 0.11790 0.11904 0.12009 0.12104 0.12574 Eigenvalues --- 0.13255 0.13830 0.14175 0.14419 0.14451 Eigenvalues --- 0.14569 0.14630 0.15664 0.18231 0.19259 Eigenvalues --- 0.19630 0.19755 0.20783 0.21938 0.22904 Eigenvalues --- 0.30245 0.30431 0.30942 0.32057 0.32076 Eigenvalues --- 0.32535 0.32964 0.33215 0.33262 0.33914 Eigenvalues --- 0.34127 0.34298 0.34310 0.35077 0.35196 Eigenvalues --- 0.37480 0.42163 0.44223 0.45893 0.46074 Eigenvalues --- 0.46625 0.47432 0.50090 Angle between quadratic step and forces= 61.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022202 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.74D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84746 0.00000 0.00000 -0.00001 -0.00001 2.84745 R2 2.06929 0.00000 0.00000 -0.00001 -0.00001 2.06928 R3 2.07300 0.00000 0.00000 -0.00001 -0.00001 2.07299 R4 2.06019 0.00000 0.00000 -0.00001 -0.00001 2.06018 R5 2.65624 0.00002 0.00000 0.00005 0.00005 2.65629 R6 2.63105 0.00000 0.00000 0.00000 0.00000 2.63104 R7 2.65624 0.00002 0.00000 0.00005 0.00005 2.65629 R8 2.65420 -0.00003 0.00000 -0.00016 -0.00016 2.65404 R9 2.63105 0.00000 0.00000 0.00000 0.00000 2.63104 R10 2.84746 0.00000 0.00000 -0.00001 -0.00001 2.84745 R11 2.63254 0.00002 0.00000 0.00003 0.00003 2.63257 R12 2.05222 0.00000 0.00000 -0.00001 -0.00001 2.05221 R13 2.63254 0.00002 0.00000 0.00003 0.00003 2.63257 R14 2.85157 0.00000 0.00000 -0.00001 -0.00001 2.85156 R15 2.05222 0.00000 0.00000 -0.00001 -0.00001 2.05221 R16 2.06388 0.00000 0.00000 -0.00001 -0.00001 2.06386 R17 2.06388 0.00000 0.00000 -0.00001 -0.00001 2.06386 R18 2.06961 0.00000 0.00000 -0.00001 -0.00001 2.06961 R19 2.07300 0.00000 0.00000 -0.00001 -0.00001 2.07299 R20 2.06929 0.00000 0.00000 -0.00001 -0.00001 2.06928 R21 2.06019 0.00000 0.00000 -0.00001 -0.00001 2.06018 R22 1.90739 -0.00001 0.00000 -0.00006 -0.00006 1.90734 R23 1.90739 -0.00001 0.00000 -0.00006 -0.00006 1.90734 A1 1.94910 0.00000 0.00000 0.00002 0.00002 1.94912 A2 1.95520 0.00000 0.00000 -0.00005 -0.00005 1.95515 A3 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A4 1.86942 0.00000 0.00000 0.00001 0.00001 1.86943 A5 1.88126 0.00000 0.00000 -0.00002 -0.00002 1.88124 A6 1.86978 0.00000 0.00000 0.00004 0.00004 1.86981 A7 2.10008 0.00000 0.00000 -0.00001 -0.00001 2.10007 A8 2.10696 0.00000 0.00000 0.00001 0.00001 2.10696 A9 2.07610 0.00000 0.00000 0.00000 0.00000 2.07611 A10 2.09305 0.00000 0.00000 -0.00002 -0.00002 2.09304 A11 2.09422 0.00000 0.00000 0.00001 0.00001 2.09423 A12 2.09422 0.00000 0.00000 0.00001 0.00001 2.09423 A13 2.07610 0.00000 0.00000 0.00000 0.00000 2.07611 A14 2.10008 0.00000 0.00000 -0.00001 -0.00001 2.10007 A15 2.10696 0.00000 0.00000 0.00001 0.00001 2.10696 A16 2.13580 0.00000 0.00000 0.00002 0.00002 2.13583 A17 2.06684 0.00000 0.00000 -0.00004 -0.00004 2.06680 A18 2.08053 0.00000 0.00000 0.00002 0.00002 2.08055 A19 2.04942 0.00000 0.00000 -0.00003 -0.00003 2.04939 A20 2.11680 0.00000 0.00000 0.00002 0.00002 2.11681 A21 2.11680 0.00000 0.00000 0.00002 0.00002 2.11681 A22 2.13580 0.00000 0.00000 0.00002 0.00002 2.13583 A23 2.06684 0.00000 0.00000 -0.00004 -0.00004 2.06680 A24 2.08053 0.00000 0.00000 0.00002 0.00002 2.08055 A25 1.94428 -0.00001 0.00000 -0.00006 -0.00006 1.94422 A26 1.94428 -0.00001 0.00000 -0.00006 -0.00006 1.94422 A27 1.94560 0.00001 0.00000 0.00006 0.00006 1.94567 A28 1.88175 0.00001 0.00000 0.00005 0.00005 1.88180 A29 1.87214 0.00000 0.00000 0.00000 0.00000 1.87214 A30 1.87214 0.00000 0.00000 0.00000 0.00000 1.87214 A31 1.95520 0.00000 0.00000 -0.00005 -0.00005 1.95515 A32 1.94910 0.00000 0.00000 0.00002 0.00002 1.94912 A33 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A34 1.86942 0.00000 0.00000 0.00001 0.00001 1.86943 A35 1.86978 0.00000 0.00000 0.00004 0.00004 1.86981 A36 1.88126 0.00000 0.00000 -0.00002 -0.00002 1.88124 A37 2.00689 0.00000 0.00000 0.00022 0.00022 2.00712 A38 2.00689 0.00000 0.00000 0.00022 0.00022 2.00712 A39 1.93852 0.00001 0.00000 0.00029 0.00029 1.93881 D1 -1.01548 0.00000 0.00000 0.00017 0.00017 -1.01531 D2 2.11590 0.00000 0.00000 0.00026 0.00026 2.11616 D3 1.08156 0.00000 0.00000 0.00017 0.00017 1.08173 D4 -2.07025 0.00000 0.00000 0.00026 0.00026 -2.06998 D5 -3.11379 0.00000 0.00000 0.00019 0.00019 -3.11360 D6 0.01759 0.00000 0.00000 0.00028 0.00028 0.01786 D7 3.12033 0.00000 0.00000 0.00019 0.00019 3.12052 D8 0.04137 0.00000 0.00000 0.00005 0.00005 0.04143 D9 -0.01123 0.00000 0.00000 0.00010 0.00010 -0.01113 D10 -3.09018 0.00000 0.00000 -0.00003 -0.00003 -3.09022 D11 -3.12994 0.00000 0.00000 -0.00010 -0.00010 -3.13004 D12 0.00737 0.00000 0.00000 -0.00006 -0.00006 0.00731 D13 0.00158 0.00000 0.00000 -0.00001 -0.00001 0.00157 D14 3.13889 0.00000 0.00000 0.00003 0.00003 3.13892 D15 0.01123 0.00000 0.00000 -0.00010 -0.00010 0.01113 D16 -3.12033 0.00000 0.00000 -0.00019 -0.00019 -3.12052 D17 3.09018 0.00000 0.00000 0.00003 0.00003 3.09022 D18 -0.04137 0.00000 0.00000 -0.00005 -0.00005 -0.04143 D19 -0.45982 0.00001 0.00000 0.00051 0.00051 -0.45931 D20 -2.74446 -0.00001 0.00000 -0.00038 -0.00038 -2.74483 D21 2.74446 0.00001 0.00000 0.00038 0.00038 2.74483 D22 0.45982 -0.00001 0.00000 -0.00051 -0.00051 0.45931 D23 -0.00158 0.00000 0.00000 0.00001 0.00001 -0.00157 D24 -3.13889 0.00000 0.00000 -0.00003 -0.00003 -3.13892 D25 3.12994 0.00000 0.00000 0.00010 0.00010 3.13004 D26 -0.00737 0.00000 0.00000 0.00006 0.00006 -0.00731 D27 -1.08156 0.00000 0.00000 -0.00017 -0.00017 -1.08173 D28 1.01548 0.00000 0.00000 -0.00017 -0.00017 1.01531 D29 3.11379 0.00000 0.00000 -0.00019 -0.00019 3.11360 D30 2.07025 0.00000 0.00000 -0.00026 -0.00026 2.06998 D31 -2.11590 0.00000 0.00000 -0.00026 -0.00026 -2.11616 D32 -0.01759 0.00000 0.00000 -0.00028 -0.00028 -0.01786 D33 -0.00779 0.00000 0.00000 0.00008 0.00008 -0.00771 D34 3.11386 0.00000 0.00000 0.00024 0.00024 3.11410 D35 3.12949 0.00000 0.00000 0.00012 0.00012 3.12961 D36 -0.03205 0.00000 0.00000 0.00029 0.00029 -0.03176 D37 0.00779 0.00000 0.00000 -0.00008 -0.00008 0.00771 D38 -3.12949 0.00000 0.00000 -0.00012 -0.00012 -3.12961 D39 -3.11386 0.00000 0.00000 -0.00024 -0.00024 -3.11410 D40 0.03205 0.00000 0.00000 -0.00029 -0.00029 0.03176 D41 0.53019 0.00000 0.00000 -0.00008 -0.00008 0.53011 D42 2.63213 0.00000 0.00000 -0.00010 -0.00010 2.63203 D43 -1.56044 0.00000 0.00000 -0.00009 -0.00009 -1.56052 D44 -2.63213 0.00000 0.00000 0.00010 0.00010 -2.63203 D45 -0.53019 0.00000 0.00000 0.00008 0.00008 -0.53011 D46 1.56044 0.00000 0.00000 0.00009 0.00009 1.56052 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.824025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 -DE/DX = 0.0 ! ! R2 R(1,21) 1.095 -DE/DX = 0.0 ! ! R3 R(1,22) 1.097 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4056 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3923 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4056 -DE/DX = 0.0 ! ! R8 R(3,18) 1.4045 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3923 -DE/DX = 0.0 ! ! R10 R(4,14) 1.5068 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R12 R(5,13) 1.086 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R14 R(6,9) 1.509 -DE/DX = 0.0 ! ! R15 R(7,8) 1.086 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0922 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0952 -DE/DX = 0.0 ! ! R19 R(14,15) 1.097 -DE/DX = 0.0 ! ! R20 R(14,16) 1.095 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0902 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0093 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0093 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.675 -DE/DX = 0.0 ! ! A2 A(2,1,22) 112.0248 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.873 -DE/DX = 0.0 ! ! A4 A(21,1,22) 107.1098 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.7883 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.1303 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3258 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7197 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.952 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.9232 -DE/DX = 0.0 ! ! A11 A(2,3,18) 119.9897 -DE/DX = 0.0 ! ! A12 A(4,3,18) 119.9897 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.952 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.3258 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.7197 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.3725 -DE/DX = 0.0 ! ! A17 A(4,5,13) 118.4213 -DE/DX = 0.0 ! ! A18 A(6,5,13) 119.2057 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.423 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.2834 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.2834 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.3725 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.4213 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.2057 -DE/DX = 0.0 ! ! A25 A(6,9,10) 111.3991 -DE/DX = 0.0 ! ! A26 A(6,9,11) 111.3991 -DE/DX = 0.0 ! ! A27 A(6,9,12) 111.4748 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.8164 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.2658 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.2658 -DE/DX = 0.0 ! ! A31 A(4,14,15) 112.0248 -DE/DX = 0.0 ! ! A32 A(4,14,16) 111.675 -DE/DX = 0.0 ! ! A33 A(4,14,17) 110.873 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.1098 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.1303 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.7883 -DE/DX = 0.0 ! ! A37 A(3,18,19) 114.9866 -DE/DX = 0.0 ! ! A38 A(3,18,20) 114.9866 -DE/DX = 0.0 ! ! A39 A(19,18,20) 111.0691 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -58.1827 -DE/DX = 0.0 ! ! D2 D(21,1,2,7) 121.2321 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 61.9689 -DE/DX = 0.0 ! ! D4 D(22,1,2,7) -118.6163 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) -178.4071 -DE/DX = 0.0 ! ! D6 D(23,1,2,7) 1.0076 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.7817 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 2.3706 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.6433 -DE/DX = 0.0 ! ! D10 D(7,2,3,18) -177.0545 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.3323 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.4222 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0904 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.8449 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.6433 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -178.7817 -DE/DX = 0.0 ! ! D17 D(18,3,4,5) 177.0545 -DE/DX = 0.0 ! ! D18 D(18,3,4,14) -2.3706 -DE/DX = 0.0 ! ! D19 D(2,3,18,19) -26.3456 -DE/DX = 0.0 ! ! D20 D(2,3,18,20) -157.2457 -DE/DX = 0.0 ! ! D21 D(4,3,18,19) 157.2457 -DE/DX = 0.0 ! ! D22 D(4,3,18,20) 26.3456 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0904 -DE/DX = 0.0 ! ! D24 D(3,4,5,13) -179.8449 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 179.3323 -DE/DX = 0.0 ! ! D26 D(14,4,5,13) -0.4222 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) -61.9689 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) 58.1827 -DE/DX = 0.0 ! ! D29 D(3,4,14,17) 178.4071 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) 118.6163 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) -121.2321 -DE/DX = 0.0 ! ! D32 D(5,4,14,17) -1.0076 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.4461 -DE/DX = 0.0 ! ! D34 D(4,5,6,9) 178.4109 -DE/DX = 0.0 ! ! D35 D(13,5,6,7) 179.3066 -DE/DX = 0.0 ! ! D36 D(13,5,6,9) -1.8364 -DE/DX = 0.0 ! ! D37 D(5,6,7,2) 0.4461 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) -179.3066 -DE/DX = 0.0 ! ! D39 D(9,6,7,2) -178.4109 -DE/DX = 0.0 ! ! D40 D(9,6,7,8) 1.8364 -DE/DX = 0.0 ! ! D41 D(5,6,9,10) 30.3774 -DE/DX = 0.0 ! ! D42 D(5,6,9,11) 150.8098 -DE/DX = 0.0 ! ! D43 D(5,6,9,12) -89.4064 -DE/DX = 0.0 ! ! D44 D(7,6,9,10) -150.8098 -DE/DX = 0.0 ! ! D45 D(7,6,9,11) -30.3774 -DE/DX = 0.0 ! ! 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ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 1 hours 36 minutes 6.3 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 20:35:42 2017.