Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379170/Gau-3526.inp" -scrdir="/scratch/webmo-13362/379170/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3527. 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 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ---------------------------- C9H21N triisopropyl amine C3 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 C 2 B12 1 A11 3 D10 0 C 13 B13 2 A12 1 D11 0 H 14 B14 13 A13 2 D12 0 H 14 B15 13 A14 2 D13 0 H 14 B16 13 A15 2 D14 0 C 13 B17 2 A16 1 D15 0 H 18 B18 13 A17 2 D16 0 H 18 B19 13 A18 2 D17 0 H 18 B20 13 A19 2 D18 0 H 13 B21 2 A20 1 D19 0 C 1 B22 2 A21 3 D20 0 H 23 B23 1 A22 2 D21 0 H 23 B24 1 A23 2 D22 0 H 23 B25 1 A24 2 D23 0 C 1 B26 2 A25 3 D24 0 H 27 B27 1 A26 2 D25 0 H 27 B28 1 A27 2 D26 0 H 27 B29 1 A28 2 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.46699 B2 1.46699 B3 1.54588 B4 1.09709 B5 1.09654 B6 1.0943 B7 1.53849 B8 1.09693 B9 1.09713 B10 1.09452 B11 1.0958 B12 1.46699 B13 1.54588 B14 1.0943 B15 1.09709 B16 1.09654 B17 1.53849 B18 1.09452 B19 1.09693 B20 1.09713 B21 1.0958 B22 1.53849 B23 1.09713 B24 1.09452 B25 1.09693 B26 1.54588 B27 1.09709 B28 1.09654 B29 1.0943 B30 1.0958 A1 118.55406 A2 115.23027 A3 110.43909 A4 111.51776 A5 111.42571 A6 111.47892 A7 111.6 A8 110.9806 A9 110.3643 A10 105.75126 A11 118.55406 A12 115.23027 A13 111.42571 A14 110.43909 A15 111.51776 A16 111.47892 A17 110.3643 A18 111.6 A19 110.9806 A20 105.75126 A21 111.47892 A22 110.9806 A23 110.3643 A24 111.6 A25 115.23027 A26 110.43909 A27 111.51776 A28 111.42571 A29 105.75126 D1 -100.92462 D2 176.5678 D3 -64.31813 D4 56.50787 D5 132.00856 D6 65.23612 D7 -175.1583 D8 -54.68162 D9 16.54334 D10 -156.30018 D11 55.37556 D12 56.50787 D13 176.5678 D14 -64.31813 D15 -71.69126 D16 -54.68162 D17 65.23612 D18 -175.1583 D19 172.84352 D20 -71.69126 D21 -175.1583 D22 -54.68162 D23 65.23612 D24 55.37556 D25 176.5678 D26 -64.31813 D27 56.50787 D28 172.84352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 estimate D2E/DX2 ! ! R2 R(1,23) 1.5385 estimate D2E/DX2 ! ! R3 R(1,27) 1.5459 estimate D2E/DX2 ! ! R4 R(1,31) 1.0958 estimate D2E/DX2 ! ! R5 R(2,3) 1.467 estimate D2E/DX2 ! ! R6 R(2,13) 1.467 estimate D2E/DX2 ! ! R7 R(3,4) 1.5459 estimate D2E/DX2 ! ! R8 R(3,8) 1.5385 estimate D2E/DX2 ! ! R9 R(3,12) 1.0958 estimate D2E/DX2 ! ! R10 R(4,5) 1.0971 estimate D2E/DX2 ! ! R11 R(4,6) 1.0965 estimate D2E/DX2 ! ! R12 R(4,7) 1.0943 estimate D2E/DX2 ! ! R13 R(8,9) 1.0969 estimate D2E/DX2 ! ! R14 R(8,10) 1.0971 estimate D2E/DX2 ! ! R15 R(8,11) 1.0945 estimate D2E/DX2 ! ! R16 R(13,14) 1.5459 estimate D2E/DX2 ! ! R17 R(13,18) 1.5385 estimate D2E/DX2 ! ! R18 R(13,22) 1.0958 estimate D2E/DX2 ! ! R19 R(14,15) 1.0943 estimate D2E/DX2 ! ! R20 R(14,16) 1.0971 estimate D2E/DX2 ! ! R21 R(14,17) 1.0965 estimate D2E/DX2 ! ! R22 R(18,19) 1.0945 estimate D2E/DX2 ! ! R23 R(18,20) 1.0969 estimate D2E/DX2 ! ! R24 R(18,21) 1.0971 estimate D2E/DX2 ! ! R25 R(23,24) 1.0971 estimate D2E/DX2 ! ! R26 R(23,25) 1.0945 estimate D2E/DX2 ! ! R27 R(23,26) 1.0969 estimate D2E/DX2 ! ! R28 R(27,28) 1.0971 estimate D2E/DX2 ! ! R29 R(27,29) 1.0965 estimate D2E/DX2 ! ! R30 R(27,30) 1.0943 estimate D2E/DX2 ! ! A1 A(2,1,23) 111.4789 estimate D2E/DX2 ! ! A2 A(2,1,27) 115.2303 estimate D2E/DX2 ! ! A3 A(2,1,31) 105.7513 estimate D2E/DX2 ! ! A4 A(23,1,27) 110.5669 estimate D2E/DX2 ! ! A5 A(23,1,31) 106.5996 estimate D2E/DX2 ! ! A6 A(27,1,31) 106.6108 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.5541 estimate D2E/DX2 ! ! A8 A(1,2,13) 118.5541 estimate D2E/DX2 ! ! A9 A(3,2,13) 118.5541 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.2303 estimate D2E/DX2 ! ! A11 A(2,3,8) 111.4789 estimate D2E/DX2 ! ! A12 A(2,3,12) 105.7513 estimate D2E/DX2 ! ! A13 A(4,3,8) 110.5669 estimate D2E/DX2 ! ! A14 A(4,3,12) 106.6108 estimate D2E/DX2 ! ! A15 A(8,3,12) 106.5996 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.4391 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.5178 estimate D2E/DX2 ! ! A18 A(3,4,7) 111.4257 estimate D2E/DX2 ! ! A19 A(5,4,6) 107.2209 estimate D2E/DX2 ! ! A20 A(5,4,7) 108.0212 estimate D2E/DX2 ! ! A21 A(6,4,7) 108.0464 estimate D2E/DX2 ! ! A22 A(3,8,9) 111.6 estimate D2E/DX2 ! ! A23 A(3,8,10) 110.9806 estimate D2E/DX2 ! ! A24 A(3,8,11) 110.3643 estimate D2E/DX2 ! ! A25 A(9,8,10) 107.2819 estimate D2E/DX2 ! ! A26 A(9,8,11) 107.8572 estimate D2E/DX2 ! ! A27 A(10,8,11) 108.6246 estimate D2E/DX2 ! ! A28 A(2,13,14) 115.2303 estimate D2E/DX2 ! ! A29 A(2,13,18) 111.4789 estimate D2E/DX2 ! ! A30 A(2,13,22) 105.7513 estimate D2E/DX2 ! ! A31 A(14,13,18) 110.5669 estimate D2E/DX2 ! ! A32 A(14,13,22) 106.6108 estimate D2E/DX2 ! ! A33 A(18,13,22) 106.5996 estimate D2E/DX2 ! ! A34 A(13,14,15) 111.4257 estimate D2E/DX2 ! ! A35 A(13,14,16) 110.4391 estimate D2E/DX2 ! ! A36 A(13,14,17) 111.5178 estimate D2E/DX2 ! ! A37 A(15,14,16) 108.0212 estimate D2E/DX2 ! ! A38 A(15,14,17) 108.0464 estimate D2E/DX2 ! ! A39 A(16,14,17) 107.2209 estimate D2E/DX2 ! ! A40 A(13,18,19) 110.3643 estimate D2E/DX2 ! ! A41 A(13,18,20) 111.6 estimate D2E/DX2 ! ! A42 A(13,18,21) 110.9806 estimate D2E/DX2 ! ! A43 A(19,18,20) 107.8572 estimate D2E/DX2 ! ! A44 A(19,18,21) 108.6246 estimate D2E/DX2 ! ! A45 A(20,18,21) 107.2819 estimate D2E/DX2 ! ! A46 A(1,23,24) 110.9806 estimate D2E/DX2 ! ! A47 A(1,23,25) 110.3643 estimate D2E/DX2 ! ! A48 A(1,23,26) 111.6 estimate D2E/DX2 ! ! A49 A(24,23,25) 108.6246 estimate D2E/DX2 ! ! A50 A(24,23,26) 107.2819 estimate D2E/DX2 ! ! A51 A(25,23,26) 107.8572 estimate D2E/DX2 ! ! A52 A(1,27,28) 110.4391 estimate D2E/DX2 ! ! A53 A(1,27,29) 111.5178 estimate D2E/DX2 ! ! A54 A(1,27,30) 111.4257 estimate D2E/DX2 ! ! A55 A(28,27,29) 107.2209 estimate D2E/DX2 ! ! A56 A(28,27,30) 108.0212 estimate D2E/DX2 ! ! A57 A(29,27,30) 108.0464 estimate D2E/DX2 ! ! D1 D(23,1,2,3) -71.6913 estimate D2E/DX2 ! ! D2 D(23,1,2,13) 132.0086 estimate D2E/DX2 ! ! D3 D(27,1,2,3) 55.3756 estimate D2E/DX2 ! ! D4 D(27,1,2,13) -100.9246 estimate D2E/DX2 ! ! D5 D(31,1,2,3) 172.8435 estimate D2E/DX2 ! ! D6 D(31,1,2,13) 16.5433 estimate D2E/DX2 ! ! D7 D(2,1,23,24) -175.1583 estimate D2E/DX2 ! ! D8 D(2,1,23,25) -54.6816 estimate D2E/DX2 ! ! D9 D(2,1,23,26) 65.2361 estimate D2E/DX2 ! ! D10 D(27,1,23,24) 55.281 estimate D2E/DX2 ! ! D11 D(27,1,23,25) 175.7577 estimate D2E/DX2 ! ! D12 D(27,1,23,26) -64.3246 estimate D2E/DX2 ! ! D13 D(31,1,23,24) -60.2159 estimate D2E/DX2 ! ! D14 D(31,1,23,25) 60.2608 estimate D2E/DX2 ! ! D15 D(31,1,23,26) -179.8215 estimate D2E/DX2 ! ! D16 D(2,1,27,28) 176.5678 estimate D2E/DX2 ! ! D17 D(2,1,27,29) -64.3181 estimate D2E/DX2 ! ! D18 D(2,1,27,30) 56.5079 estimate D2E/DX2 ! ! D19 D(23,1,27,28) -55.9052 estimate D2E/DX2 ! ! D20 D(23,1,27,29) 63.2088 estimate D2E/DX2 ! ! D21 D(23,1,27,30) -175.9652 estimate D2E/DX2 ! ! D22 D(31,1,27,28) 59.5846 estimate D2E/DX2 ! ! D23 D(31,1,27,29) 178.6987 estimate D2E/DX2 ! ! D24 D(31,1,27,30) -60.4753 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -100.9246 estimate D2E/DX2 ! ! D26 D(1,2,3,8) 132.0086 estimate D2E/DX2 ! ! D27 D(1,2,3,12) 16.5433 estimate D2E/DX2 ! ! D28 D(13,2,3,4) 55.3756 estimate D2E/DX2 ! ! D29 D(13,2,3,8) -71.6913 estimate D2E/DX2 ! ! D30 D(13,2,3,12) 172.8435 estimate D2E/DX2 ! ! D31 D(1,2,13,14) 55.3756 estimate D2E/DX2 ! ! D32 D(1,2,13,18) -71.6913 estimate D2E/DX2 ! ! D33 D(1,2,13,22) 172.8435 estimate D2E/DX2 ! ! D34 D(3,2,13,14) -100.9246 estimate D2E/DX2 ! ! D35 D(3,2,13,18) 132.0086 estimate D2E/DX2 ! ! D36 D(3,2,13,22) 16.5433 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 176.5678 estimate D2E/DX2 ! ! D38 D(2,3,4,6) -64.3181 estimate D2E/DX2 ! ! D39 D(2,3,4,7) 56.5079 estimate D2E/DX2 ! ! D40 D(8,3,4,5) -55.9052 estimate D2E/DX2 ! ! D41 D(8,3,4,6) 63.2088 estimate D2E/DX2 ! ! D42 D(8,3,4,7) -175.9652 estimate D2E/DX2 ! ! D43 D(12,3,4,5) 59.5846 estimate D2E/DX2 ! ! D44 D(12,3,4,6) 178.6987 estimate D2E/DX2 ! ! D45 D(12,3,4,7) -60.4753 estimate D2E/DX2 ! ! D46 D(2,3,8,9) 65.2361 estimate D2E/DX2 ! ! D47 D(2,3,8,10) -175.1583 estimate D2E/DX2 ! ! D48 D(2,3,8,11) -54.6816 estimate D2E/DX2 ! ! D49 D(4,3,8,9) -64.3246 estimate D2E/DX2 ! ! D50 D(4,3,8,10) 55.281 estimate D2E/DX2 ! ! D51 D(4,3,8,11) 175.7577 estimate D2E/DX2 ! ! D52 D(12,3,8,9) -179.8215 estimate D2E/DX2 ! ! D53 D(12,3,8,10) -60.2159 estimate D2E/DX2 ! ! D54 D(12,3,8,11) 60.2608 estimate D2E/DX2 ! ! D55 D(2,13,14,15) 56.5079 estimate D2E/DX2 ! ! D56 D(2,13,14,16) 176.5678 estimate D2E/DX2 ! ! D57 D(2,13,14,17) -64.3181 estimate D2E/DX2 ! ! D58 D(18,13,14,15) -175.9652 estimate D2E/DX2 ! ! D59 D(18,13,14,16) -55.9052 estimate D2E/DX2 ! ! D60 D(18,13,14,17) 63.2088 estimate D2E/DX2 ! ! D61 D(22,13,14,15) -60.4753 estimate D2E/DX2 ! ! D62 D(22,13,14,16) 59.5846 estimate D2E/DX2 ! ! D63 D(22,13,14,17) 178.6987 estimate D2E/DX2 ! ! D64 D(2,13,18,19) -54.6816 estimate D2E/DX2 ! ! D65 D(2,13,18,20) 65.2361 estimate D2E/DX2 ! ! D66 D(2,13,18,21) -175.1583 estimate D2E/DX2 ! ! D67 D(14,13,18,19) 175.7577 estimate D2E/DX2 ! ! D68 D(14,13,18,20) -64.3246 estimate D2E/DX2 ! ! D69 D(14,13,18,21) 55.281 estimate D2E/DX2 ! ! D70 D(22,13,18,19) 60.2608 estimate D2E/DX2 ! ! D71 D(22,13,18,20) -179.8215 estimate D2E/DX2 ! ! D72 D(22,13,18,21) -60.2159 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 169 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.466992 3 6 0 1.288557 0.000000 2.168197 4 6 0 1.740674 -1.373067 2.715952 5 1 0 2.736602 -1.295530 3.169514 6 1 0 1.058489 -1.741102 3.491562 7 1 0 1.787937 -2.124395 1.921738 8 6 0 1.325401 1.063775 3.279038 9 1 0 0.606919 0.839427 4.076972 10 1 0 2.319387 1.115543 3.740552 11 1 0 1.077532 2.048853 2.871427 12 1 0 2.033085 0.300302 1.422359 13 6 0 -1.179885 -0.517929 2.168197 14 6 0 -1.595095 -1.956923 1.785241 15 1 0 -0.773821 -2.663884 1.937619 16 1 0 -2.444280 -2.286233 2.396832 17 1 0 -1.907081 -2.019718 0.735898 18 6 0 -2.376114 0.441323 2.042432 19 1 0 -2.098853 1.442952 2.385694 20 1 0 -2.719427 0.524685 1.003955 21 1 0 -3.226483 0.089197 2.639563 22 1 0 -0.908324 -0.542212 3.229536 23 6 0 0.449733 1.359170 -0.563331 24 1 0 0.365071 1.378543 -1.657014 25 1 0 -0.165565 2.164882 -0.150778 26 1 0 1.496140 1.573495 -0.313643 27 6 0 0.794569 -1.150743 -0.658945 28 1 0 0.692305 -1.110955 -1.750531 29 1 0 1.864890 -1.082842 -0.430468 30 1 0 0.437099 -2.128189 -0.320834 31 1 0 -1.046435 -0.131388 -0.297468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466992 0.000000 3 C 2.522193 1.466992 0.000000 4 C 3.505945 2.544633 1.545884 0.000000 5 H 4.383287 3.473610 2.185833 1.097088 0.000000 6 H 4.042628 2.872406 2.199014 1.096539 1.765874 7 H 3.376810 2.813639 2.196173 1.094305 1.773113 8 C 3.693291 2.484314 1.538488 2.535295 2.751328 9 H 4.206506 2.808021 2.193785 2.834238 3.149137 10 H 4.540454 3.434104 2.186173 2.752798 2.512653 11 H 3.688355 2.707639 2.176433 3.489050 3.745165 12 H 2.499344 2.055628 1.095800 2.135193 2.468636 13 C 2.522193 1.466992 2.522193 3.092081 4.116572 14 C 3.092081 2.544633 3.505945 3.512046 4.595351 15 H 3.383702 2.813639 3.376810 2.931671 3.963966 16 H 4.116572 3.473610 4.383287 4.295294 5.331047 17 H 2.873633 2.872406 4.042628 4.200582 5.292516 18 C 3.164208 2.484314 3.693291 4.549020 5.516052 19 H 3.489818 2.707639 3.688355 4.772945 5.612066 20 H 2.945930 2.808021 4.206506 5.140515 6.145818 21 H 4.169585 3.434104 4.540454 5.178484 6.144647 22 H 3.398375 2.055628 2.499344 2.823346 3.722442 23 C 1.538488 2.484314 3.164208 4.459299 5.119701 24 H 2.186173 3.434104 4.169585 5.346631 6.005846 25 H 2.176433 2.707639 3.489818 4.936494 5.605476 26 H 2.193785 2.808021 2.945930 4.233257 4.680003 27 C 1.545884 2.544633 3.092081 3.512046 4.295294 28 H 2.185833 3.473610 4.116572 4.595351 5.331047 29 H 2.199014 2.872406 2.873633 3.162217 3.710120 30 H 2.196173 2.813639 3.383702 3.389924 4.261874 31 H 1.095800 2.055628 3.398375 4.288408 5.261802 6 7 8 9 10 6 H 0.000000 7 H 1.772952 0.000000 8 C 2.825552 3.495803 0.000000 9 H 2.684352 3.850205 1.096926 0.000000 10 H 3.132457 3.753362 1.097126 1.766909 0.000000 11 H 3.840402 4.338500 1.094515 1.771307 1.780071 12 H 3.065741 2.487696 2.128606 3.061303 2.473986 13 C 2.873633 3.383702 3.164208 2.945930 4.169585 14 C 3.162217 3.389924 4.459299 4.233257 5.346631 15 H 2.573641 2.617997 4.483479 4.330873 5.206014 16 H 3.710120 4.261874 5.119701 4.680003 6.005846 17 H 4.057822 3.882052 5.140470 5.065341 6.059773 18 C 4.319659 4.892525 3.951943 3.632675 5.038444 19 H 4.618436 5.296070 3.559123 3.247440 4.632892 20 H 5.059113 5.308133 4.671965 4.539501 5.764350 21 H 4.736758 5.528080 4.698763 4.162206 5.746498 22 H 2.318264 3.388726 2.751577 2.218791 3.664343 23 C 5.140470 4.483479 3.951943 4.671965 4.698763 24 H 6.059773 5.206014 5.038444 5.764350 5.746498 25 H 5.479203 5.148727 3.898597 4.497492 4.734823 26 H 5.065341 4.330873 3.632675 4.539501 4.162206 27 C 4.200582 2.931671 4.549020 5.140515 5.178484 28 H 5.292516 3.963966 5.516052 6.145818 6.144647 29 H 4.057822 2.573641 4.319659 5.059113 4.736758 30 H 3.882052 2.617997 4.892525 5.308133 5.528080 31 H 4.623703 4.114683 4.454819 4.776168 5.402703 11 12 13 14 15 11 H 0.000000 12 H 2.463799 0.000000 13 C 3.489818 3.398375 0.000000 14 C 4.936494 4.288408 1.545884 0.000000 15 H 5.148727 4.114683 2.196173 1.094305 0.000000 16 H 5.605476 5.261802 2.185833 1.097088 1.773113 17 H 5.479203 4.623703 2.199014 1.096539 1.772952 18 C 3.898597 4.454819 1.538488 2.535295 3.495803 19 H 3.269935 4.393925 2.176433 3.489050 4.338500 20 H 4.497492 4.776168 2.193785 2.834238 3.850205 21 H 4.734823 5.402703 2.186173 2.752798 3.753362 22 H 3.284126 3.553535 1.095800 2.135193 2.487696 23 C 3.559123 2.751577 3.693291 4.549020 4.892525 24 H 4.632892 3.664343 4.540454 5.178484 5.528080 25 H 3.269935 3.284126 3.688355 4.772945 5.296070 26 H 3.247440 2.218791 4.206506 5.140515 5.308133 27 C 4.772945 2.823346 3.505945 3.512046 3.389924 28 H 5.612066 3.722442 4.383287 4.295294 4.261874 29 H 4.618436 2.318264 4.042628 4.200582 3.882052 30 H 5.296070 3.388726 3.376810 2.931671 2.617997 31 H 4.393925 3.553535 2.499344 2.823346 3.388726 16 17 18 19 20 16 H 0.000000 17 H 1.765874 0.000000 18 C 2.751328 2.825552 0.000000 19 H 3.745165 3.840402 1.094515 0.000000 20 H 3.149137 2.684352 1.096926 1.771307 0.000000 21 H 2.512653 3.132457 1.097126 1.780071 1.766909 22 H 2.468636 3.065741 2.128606 2.463799 3.061303 23 C 5.516052 4.319659 3.951943 3.898597 3.632675 24 H 6.144647 4.736758 4.698763 4.734823 4.162206 25 H 5.612066 4.618436 3.559123 3.269935 3.247440 26 H 6.145818 5.059113 4.671965 4.497492 4.539501 27 C 4.595351 3.162217 4.459299 4.936494 4.233257 28 H 5.331047 3.710120 5.119701 5.605476 4.680003 29 H 5.292516 4.057822 5.140470 5.479203 5.065341 30 H 3.963966 2.573641 4.483479 5.148727 4.330873 31 H 3.722442 2.318264 2.751577 3.284126 2.218791 21 22 23 24 25 21 H 0.000000 22 H 2.473986 0.000000 23 C 5.038444 4.454819 0.000000 24 H 5.746498 5.402703 1.097126 0.000000 25 H 4.632892 4.393925 1.094515 1.780071 0.000000 26 H 5.764350 4.776168 1.096926 1.766909 1.771307 27 C 5.346631 4.288408 2.535295 2.752798 3.489050 28 H 6.005846 5.261802 2.751328 2.512653 3.745165 29 H 6.059773 4.623703 2.825552 3.132457 3.840402 30 H 5.206014 4.114683 3.495803 3.753362 4.338500 31 H 3.664343 3.553535 2.128606 2.473986 2.463799 26 27 28 29 30 26 H 0.000000 27 C 2.834238 0.000000 28 H 3.149137 1.097088 0.000000 29 H 2.684352 1.096539 1.765874 0.000000 30 H 3.850205 1.094305 1.773113 1.772952 0.000000 31 H 3.061303 2.135193 2.468636 3.065741 2.487696 31 31 H 0.000000 Stoichiometry C9H21N Framework group C3[C3(N),X(C9H21)] Deg. of freedom 29 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.456189 0.053956 2 7 0 0.000000 0.000000 0.231667 3 6 0 1.261096 -0.728094 0.053956 4 6 0 1.421621 -1.445850 -1.305756 5 1 0 2.412246 -1.911655 -1.378492 6 1 0 0.678398 -2.242413 -1.430284 7 1 0 1.313592 -0.747737 -2.141502 8 6 0 1.515600 -1.705553 1.214451 9 1 0 0.766360 -2.506335 1.239614 10 1 0 2.499034 -2.182256 1.118040 11 1 0 1.475297 -1.177988 2.172582 12 1 0 2.051424 0.029333 0.103581 13 6 0 -1.261096 -0.728094 0.053956 14 6 0 -1.962953 -0.508235 -1.305756 15 1 0 -1.304355 -0.763736 -2.141502 16 1 0 -2.861665 -1.133239 -1.378492 17 1 0 -2.281185 0.533696 -1.430284 18 6 0 -2.234852 -0.459772 1.214451 19 1 0 -1.757816 -0.688651 2.172582 20 1 0 -2.553730 0.589481 1.239614 21 1 0 -3.139406 -1.073098 1.118040 22 1 0 -1.000309 -1.791252 0.103581 23 6 0 0.719252 2.165324 1.214451 24 1 0 0.640373 3.255355 1.118040 25 1 0 0.282519 1.866639 2.172582 26 1 0 1.787370 1.916855 1.239614 27 6 0 0.541333 1.954085 -1.305756 28 1 0 0.449418 3.044894 -1.378492 29 1 0 1.602787 1.708716 -1.430284 30 1 0 -0.009237 1.511473 -2.141502 31 1 0 -1.051115 1.761919 0.103581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1629078 1.1629078 0.9333607 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8846376014 Hartrees. NAtoms= 31 NActive= 31 NUniq= 11 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=175380186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -410.351257953 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) Virtual (A) (E) (E) (A) (A) (?A) (?A) (?A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.30161 -10.20836 -10.20835 -10.20834 -10.16665 Alpha occ. eigenvalues -- -10.16664 -10.16664 -10.16495 -10.16495 -10.16494 Alpha occ. eigenvalues -- -0.90567 -0.77564 -0.77563 -0.71208 -0.68274 Alpha occ. eigenvalues -- -0.67206 -0.67206 -0.59664 -0.59664 -0.51584 Alpha occ. eigenvalues -- -0.47626 -0.47626 -0.42895 -0.42395 -0.42208 Alpha occ. eigenvalues -- -0.42208 -0.39815 -0.39551 -0.39551 -0.37392 Alpha occ. eigenvalues -- -0.37392 -0.37277 -0.35823 -0.35823 -0.35028 Alpha occ. eigenvalues -- -0.33497 -0.32822 -0.32822 -0.30903 -0.30903 Alpha occ. eigenvalues -- -0.18180 Alpha virt. eigenvalues -- 0.07296 0.10067 0.10068 0.12021 0.13470 Alpha virt. eigenvalues -- 0.14238 0.14258 0.14258 0.16251 0.16251 Alpha virt. eigenvalues -- 0.17059 0.17437 0.17437 0.19367 0.20405 Alpha virt. eigenvalues -- 0.20405 0.20832 0.20833 0.21062 0.22680 Alpha virt. eigenvalues -- 0.22760 0.22760 0.24745 0.24745 0.25242 Alpha virt. eigenvalues -- 0.26059 0.26060 0.31250 0.33250 0.33251 Alpha virt. eigenvalues -- 0.47394 0.51209 0.51210 0.51516 0.51517 Alpha virt. eigenvalues -- 0.52439 0.55061 0.55062 0.56294 0.60890 Alpha virt. eigenvalues -- 0.61443 0.61444 0.64493 0.64739 0.64740 Alpha virt. eigenvalues -- 0.71992 0.72692 0.74378 0.74379 0.75635 Alpha virt. eigenvalues -- 0.75636 0.79279 0.79280 0.84254 0.85428 Alpha virt. eigenvalues -- 0.87104 0.87105 0.87940 0.88654 0.89806 Alpha virt. eigenvalues -- 0.90147 0.90149 0.91387 0.91562 0.91563 Alpha virt. eigenvalues -- 0.92708 0.92708 0.94077 0.94362 0.94363 Alpha virt. eigenvalues -- 0.97501 0.97501 0.98343 0.99878 1.00998 Alpha virt. eigenvalues -- 1.00999 1.05852 1.05853 1.08946 1.09654 Alpha virt. eigenvalues -- 1.09656 1.10990 1.24276 1.24277 1.37141 Alpha virt. eigenvalues -- 1.37142 1.43254 1.45529 1.45531 1.49201 Alpha virt. eigenvalues -- 1.56068 1.57754 1.64114 1.69774 1.69775 Alpha virt. eigenvalues -- 1.74974 1.74974 1.79881 1.82718 1.82719 Alpha virt. eigenvalues -- 1.87795 1.87797 1.89350 1.91279 1.95491 Alpha virt. eigenvalues -- 1.95491 1.98607 1.98609 2.04558 2.04559 Alpha virt. eigenvalues -- 2.06995 2.08207 2.10448 2.10449 2.12025 Alpha virt. eigenvalues -- 2.18471 2.18471 2.22498 2.23837 2.23837 Alpha virt. eigenvalues -- 2.26080 2.27285 2.27285 2.27863 2.31225 Alpha virt. eigenvalues -- 2.31225 2.41461 2.43571 2.43571 2.45480 Alpha virt. eigenvalues -- 2.46938 2.50768 2.50768 2.61748 2.61749 Alpha virt. eigenvalues -- 2.70973 2.76771 2.78395 2.78395 2.90482 Alpha virt. eigenvalues -- 2.90483 4.01160 4.19161 4.19162 4.29161 Alpha virt. eigenvalues -- 4.29765 4.29766 4.30878 4.58928 4.58929 Alpha virt. eigenvalues -- 4.59445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.744663 0.336532 -0.036696 -0.001112 -0.000007 -0.000010 2 N 0.336532 6.885242 0.336598 -0.058114 0.004263 -0.005020 3 C -0.036696 0.336598 4.744275 0.359224 -0.024569 -0.030891 4 C -0.001112 -0.058114 0.359224 5.191769 0.352506 0.370827 5 H -0.000007 0.004263 -0.024569 0.352506 0.592969 -0.031822 6 H -0.000010 -0.005020 -0.030891 0.370827 -0.031822 0.579318 7 H 0.000166 0.000482 -0.027509 0.366312 -0.027658 -0.031944 8 C 0.003738 -0.066822 0.381172 -0.076884 0.000289 -0.005607 9 H -0.000025 -0.004941 -0.030821 -0.005944 -0.000019 0.003752 10 H -0.000129 0.004867 -0.028536 0.002268 0.001190 0.000004 11 H -0.000157 0.004141 -0.027583 0.005820 -0.000099 -0.000033 12 H -0.002397 -0.050838 0.385019 -0.051550 -0.002652 0.005478 13 C -0.036717 0.336618 -0.036707 -0.006896 0.000040 0.002581 14 C -0.006905 -0.058139 -0.001109 0.001541 0.000019 -0.001084 15 H -0.000055 0.000485 0.000166 0.001533 0.000035 0.000905 16 H 0.000040 0.004263 -0.000007 -0.000102 0.000001 0.000094 17 H 0.002582 -0.005019 -0.000010 -0.000005 -0.000002 0.000019 18 C -0.005790 -0.066784 0.003738 -0.000100 0.000005 -0.000073 19 H 0.000080 0.004140 -0.000156 0.000056 -0.000001 -0.000003 20 H 0.001184 -0.004945 -0.000025 -0.000011 0.000000 0.000002 21 H 0.000003 0.004868 -0.000129 0.000017 0.000000 0.000008 22 H 0.005540 -0.050837 -0.002408 -0.002455 -0.000120 0.003190 23 C 0.381219 -0.066777 -0.005780 -0.000122 0.000009 -0.000010 24 H -0.028531 0.004868 0.000002 0.000013 0.000000 0.000000 25 H -0.027596 0.004142 0.000080 0.000032 -0.000001 0.000000 26 H -0.030821 -0.004941 0.001185 -0.000052 0.000007 0.000001 27 C 0.359211 -0.058165 -0.006894 0.001539 -0.000102 -0.000005 28 H -0.024583 0.004263 0.000039 0.000019 0.000001 -0.000002 29 H -0.030863 -0.005021 0.002583 -0.001084 0.000094 0.000019 30 H -0.027505 0.000485 -0.000055 -0.000818 0.000031 -0.000002 31 H 0.385012 -0.050826 0.005538 -0.000281 0.000006 0.000011 7 8 9 10 11 12 1 C 0.000166 0.003738 -0.000025 -0.000129 -0.000157 -0.002397 2 N 0.000482 -0.066822 -0.004941 0.004867 0.004141 -0.050838 3 C -0.027509 0.381172 -0.030821 -0.028536 -0.027583 0.385019 4 C 0.366312 -0.076884 -0.005944 0.002268 0.005820 -0.051550 5 H -0.027658 0.000289 -0.000019 0.001190 -0.000099 -0.002652 6 H -0.031944 -0.005607 0.003752 0.000004 -0.000033 0.005478 7 H 0.567625 0.005242 -0.000048 -0.000042 -0.000193 -0.003802 8 C 0.005242 5.158223 0.371014 0.351394 0.363874 -0.045220 9 H -0.000048 0.371014 0.579274 -0.032055 -0.030580 0.005534 10 H -0.000042 0.351394 -0.032055 0.597935 -0.026024 -0.003337 11 H -0.000193 0.363874 -0.030580 -0.026024 0.566552 -0.004233 12 H -0.003802 -0.045220 0.005534 -0.003337 -0.004233 0.628790 13 C -0.000054 -0.005778 0.001185 0.000002 0.000080 0.005540 14 C -0.000819 -0.000123 -0.000052 0.000013 0.000032 -0.000281 15 H 0.001533 0.000059 -0.000011 -0.000001 -0.000003 -0.000040 16 H 0.000031 0.000009 0.000007 0.000000 -0.000001 0.000006 17 H -0.000002 -0.000010 0.000001 0.000000 0.000000 0.000011 18 C 0.000000 0.000615 -0.000404 -0.000011 -0.000237 -0.000246 19 H -0.000001 0.000354 0.000167 0.000010 0.000531 -0.000020 20 H 0.000001 -0.000017 0.000002 0.000000 0.000003 0.000007 21 H -0.000001 -0.000031 0.000025 0.000001 0.000012 0.000004 22 H 0.000090 0.000158 0.004993 -0.000226 -0.000095 0.000287 23 C 0.000059 0.000614 -0.000017 -0.000031 0.000355 0.000154 24 H -0.000001 -0.000011 0.000000 0.000001 0.000010 -0.000225 25 H -0.000003 -0.000237 0.000003 0.000012 0.000531 -0.000095 26 H -0.000011 -0.000404 0.000002 0.000025 0.000168 0.004993 27 C 0.001531 -0.000100 -0.000011 0.000017 0.000056 -0.002457 28 H 0.000035 0.000005 0.000000 0.000000 -0.000001 -0.000120 29 H 0.000906 -0.000073 0.000002 0.000008 -0.000003 0.003192 30 H 0.001533 0.000000 0.000001 -0.000001 -0.000001 0.000091 31 H -0.000040 -0.000246 0.000007 0.000004 -0.000020 0.000287 13 14 15 16 17 18 1 C -0.036717 -0.006905 -0.000055 0.000040 0.002582 -0.005790 2 N 0.336618 -0.058139 0.000485 0.004263 -0.005019 -0.066784 3 C -0.036707 -0.001109 0.000166 -0.000007 -0.000010 0.003738 4 C -0.006896 0.001541 0.001533 -0.000102 -0.000005 -0.000100 5 H 0.000040 0.000019 0.000035 0.000001 -0.000002 0.000005 6 H 0.002581 -0.001084 0.000905 0.000094 0.000019 -0.000073 7 H -0.000054 -0.000819 0.001533 0.000031 -0.000002 0.000000 8 C -0.005778 -0.000123 0.000059 0.000009 -0.000010 0.000615 9 H 0.001185 -0.000052 -0.000011 0.000007 0.000001 -0.000404 10 H 0.000002 0.000013 -0.000001 0.000000 0.000000 -0.000011 11 H 0.000080 0.000032 -0.000003 -0.000001 0.000000 -0.000237 12 H 0.005540 -0.000281 -0.000040 0.000006 0.000011 -0.000246 13 C 4.744572 0.359169 -0.027495 -0.024593 -0.030872 0.381238 14 C 0.359169 5.191566 0.366311 0.352510 0.370832 -0.076893 15 H -0.027495 0.366311 0.567654 -0.027671 -0.031937 0.005242 16 H -0.024593 0.352510 -0.027671 0.593048 -0.031834 0.000288 17 H -0.030872 0.370832 -0.031937 -0.031834 0.579351 -0.005607 18 C 0.381238 -0.076893 0.005242 0.000288 -0.005607 5.158087 19 H -0.027600 0.005821 -0.000193 -0.000099 -0.000033 0.363881 20 H -0.030815 -0.005946 -0.000048 -0.000018 0.003752 0.371002 21 H -0.028537 0.002269 -0.000042 0.001190 0.000004 0.351392 22 H 0.385024 -0.051556 -0.003802 -0.002649 0.005477 -0.045201 23 C 0.003739 -0.000100 0.000000 0.000005 -0.000073 0.000614 24 H -0.000129 0.000017 -0.000001 0.000000 0.000008 -0.000031 25 H -0.000157 0.000056 -0.000001 -0.000001 -0.000003 0.000355 26 H -0.000025 -0.000011 0.000001 0.000000 0.000002 -0.000017 27 C -0.001111 0.001541 -0.000819 0.000019 -0.001084 -0.000123 28 H -0.000007 -0.000102 0.000031 0.000001 0.000094 0.000009 29 H -0.000011 -0.000005 -0.000002 -0.000002 0.000019 -0.000010 30 H 0.000167 0.001529 0.001534 0.000035 0.000906 0.000059 31 H -0.002402 -0.002454 0.000091 -0.000120 0.003192 0.000156 19 20 21 22 23 24 1 C 0.000080 0.001184 0.000003 0.005540 0.381219 -0.028531 2 N 0.004140 -0.004945 0.004868 -0.050837 -0.066777 0.004868 3 C -0.000156 -0.000025 -0.000129 -0.002408 -0.005780 0.000002 4 C 0.000056 -0.000011 0.000017 -0.002455 -0.000122 0.000013 5 H -0.000001 0.000000 0.000000 -0.000120 0.000009 0.000000 6 H -0.000003 0.000002 0.000008 0.003190 -0.000010 0.000000 7 H -0.000001 0.000001 -0.000001 0.000090 0.000059 -0.000001 8 C 0.000354 -0.000017 -0.000031 0.000158 0.000614 -0.000011 9 H 0.000167 0.000002 0.000025 0.004993 -0.000017 0.000000 10 H 0.000010 0.000000 0.000001 -0.000226 -0.000031 0.000001 11 H 0.000531 0.000003 0.000012 -0.000095 0.000355 0.000010 12 H -0.000020 0.000007 0.000004 0.000287 0.000154 -0.000225 13 C -0.027600 -0.030815 -0.028537 0.385024 0.003739 -0.000129 14 C 0.005821 -0.005946 0.002269 -0.051556 -0.000100 0.000017 15 H -0.000193 -0.000048 -0.000042 -0.003802 0.000000 -0.000001 16 H -0.000099 -0.000018 0.001190 -0.002649 0.000005 0.000000 17 H -0.000033 0.003752 0.000004 0.005477 -0.000073 0.000008 18 C 0.363881 0.371002 0.351392 -0.045201 0.000614 -0.000031 19 H 0.566581 -0.030582 -0.026027 -0.004235 -0.000236 0.000012 20 H -0.030582 0.579279 -0.032055 0.005535 -0.000403 0.000025 21 H -0.026027 -0.032055 0.597936 -0.003341 -0.000011 0.000001 22 H -0.004235 0.005535 -0.003341 0.628763 -0.000246 0.000004 23 C -0.000236 -0.000403 -0.000011 -0.000246 5.158065 0.351385 24 H 0.000012 0.000025 0.000001 0.000004 0.351385 0.597934 25 H 0.000531 0.000167 0.000010 -0.000020 0.363870 -0.026025 26 H 0.000003 0.000002 0.000000 0.000007 0.371013 -0.032053 27 C 0.000032 -0.000052 0.000013 -0.000281 -0.076899 0.002268 28 H -0.000001 0.000007 0.000000 0.000006 0.000289 0.001190 29 H 0.000000 0.000001 0.000000 0.000011 -0.005609 0.000004 30 H -0.000003 -0.000011 -0.000001 -0.000040 0.005243 -0.000042 31 H -0.000095 0.004993 -0.000226 0.000287 -0.045196 -0.003340 25 26 27 28 29 30 1 C -0.027596 -0.030821 0.359211 -0.024583 -0.030863 -0.027505 2 N 0.004142 -0.004941 -0.058165 0.004263 -0.005021 0.000485 3 C 0.000080 0.001185 -0.006894 0.000039 0.002583 -0.000055 4 C 0.000032 -0.000052 0.001539 0.000019 -0.001084 -0.000818 5 H -0.000001 0.000007 -0.000102 0.000001 0.000094 0.000031 6 H 0.000000 0.000001 -0.000005 -0.000002 0.000019 -0.000002 7 H -0.000003 -0.000011 0.001531 0.000035 0.000906 0.001533 8 C -0.000237 -0.000404 -0.000100 0.000005 -0.000073 0.000000 9 H 0.000003 0.000002 -0.000011 0.000000 0.000002 0.000001 10 H 0.000012 0.000025 0.000017 0.000000 0.000008 -0.000001 11 H 0.000531 0.000168 0.000056 -0.000001 -0.000003 -0.000001 12 H -0.000095 0.004993 -0.002457 -0.000120 0.003192 0.000091 13 C -0.000157 -0.000025 -0.001111 -0.000007 -0.000011 0.000167 14 C 0.000056 -0.000011 0.001541 -0.000102 -0.000005 0.001529 15 H -0.000001 0.000001 -0.000819 0.000031 -0.000002 0.001534 16 H -0.000001 0.000000 0.000019 0.000001 -0.000002 0.000035 17 H -0.000003 0.000002 -0.001084 0.000094 0.000019 0.000906 18 C 0.000355 -0.000017 -0.000123 0.000009 -0.000010 0.000059 19 H 0.000531 0.000003 0.000032 -0.000001 0.000000 -0.000003 20 H 0.000167 0.000002 -0.000052 0.000007 0.000001 -0.000011 21 H 0.000010 0.000000 0.000013 0.000000 0.000000 -0.000001 22 H -0.000020 0.000007 -0.000281 0.000006 0.000011 -0.000040 23 C 0.363870 0.371013 -0.076899 0.000289 -0.005609 0.005243 24 H -0.026025 -0.032053 0.002268 0.001190 0.000004 -0.000042 25 H 0.566603 -0.030587 0.005822 -0.000099 -0.000033 -0.000193 26 H -0.030587 0.579280 -0.005945 -0.000018 0.003752 -0.000048 27 C 0.005822 -0.005945 5.191612 0.352523 0.370810 0.366318 28 H -0.000099 -0.000018 0.352523 0.592993 -0.031829 -0.027666 29 H -0.000033 0.003752 0.370810 -0.031829 0.579341 -0.031941 30 H -0.000193 -0.000048 0.366318 -0.027666 -0.031941 0.567640 31 H -0.004235 0.005535 -0.051559 -0.002652 0.005478 -0.003804 31 1 C 0.385012 2 N -0.050826 3 C 0.005538 4 C -0.000281 5 H 0.000006 6 H 0.000011 7 H -0.000040 8 C -0.000246 9 H 0.000007 10 H 0.000004 11 H -0.000020 12 H 0.000287 13 C -0.002402 14 C -0.002454 15 H 0.000091 16 H -0.000120 17 H 0.003192 18 C 0.000156 19 H -0.000095 20 H 0.004993 21 H -0.000226 22 H 0.000287 23 C -0.045196 24 H -0.003340 25 H -0.004235 26 H 0.005535 27 C -0.051559 28 H -0.002652 29 H 0.005478 30 H -0.003804 31 H 0.628743 Mulliken charges: 1 1 C 0.039933 2 N -0.379070 3 C 0.040264 4 C -0.447945 5 H 0.135587 6 H 0.140298 7 H 0.146585 8 C -0.435196 9 H 0.138958 10 H 0.132643 11 H 0.147096 12 H 0.128123 13 C 0.039950 14 C -0.447647 15 H 0.146542 16 H 0.135550 17 H 0.140242 18 C -0.435156 19 H 0.147086 20 H 0.138966 21 H 0.132650 22 H 0.128139 23 C -0.435122 24 H 0.132648 25 H 0.147069 26 H 0.138957 27 C -0.447709 28 H 0.135575 29 H 0.140263 30 H 0.146561 31 H 0.128158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168092 2 N -0.379070 3 C 0.168387 4 C -0.025476 8 C -0.016498 13 C 0.168089 14 C -0.025313 18 C -0.016454 23 C -0.016448 27 C -0.025309 Electronic spatial extent (au): = 1722.5203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= -0.3017 Tot= 0.3017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3036 YY= -66.3029 ZZ= -68.9760 XY= -0.0002 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8906 YY= 0.8912 ZZ= -1.7818 XY= -0.0002 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2291 YYY= 1.1138 ZZZ= 1.6367 XYY= -3.2272 XXY= -1.1118 XXZ= -0.0915 XZZ= 0.0008 YZZ= -0.0001 YYZ= -0.0919 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.9398 YYYY= -889.9334 ZZZZ= -595.1181 XXXY= -0.0024 XXXZ= 0.7837 YYYX= 0.0015 YYYZ= -0.8299 ZZZX= -0.0007 ZZZY= -0.0013 XXYY= -296.6461 XXZZ= -257.8241 YYZZ= -257.8232 XXYZ= 0.8310 YYXZ= -0.7895 ZZXY= -0.0010 N-N= 6.178846376014D+02 E-N=-2.184355550739D+03 KE= 4.061927436814D+02 Density matrix is not symmetric, so symmetry will not be used here. Density matrix is not symmetric, so symmetry will not be used here. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304215 -0.001571566 0.000310638 2 7 -0.000193523 0.000426492 0.000156095 3 6 -0.000063451 -0.001663987 -0.000580467 4 6 -0.000108134 0.000560512 0.000106453 5 1 0.000003524 -0.000026710 -0.000075539 6 1 0.000020428 0.000003936 0.000003295 7 1 -0.000085476 -0.000114760 -0.000119576 8 6 -0.000078990 0.000644337 0.000586858 9 1 0.000030551 -0.000020997 -0.000057651 10 1 -0.000062755 -0.000047847 -0.000117290 11 1 0.000005015 0.000076218 0.000009917 12 1 0.000186742 0.000340711 -0.000013129 13 6 0.000635945 -0.001566278 -0.000440467 14 6 -0.000110294 0.000525738 -0.000036235 15 1 0.000142686 -0.000017461 -0.000090488 16 1 0.000069773 0.000014990 0.000043217 17 1 0.000022953 0.000033127 0.000037932 18 6 -0.000595509 0.000632531 -0.000105168 19 1 -0.000067345 0.000060483 0.000017273 20 1 0.000029169 -0.000014917 0.000036793 21 1 0.000151937 -0.000047135 -0.000038462 22 1 -0.000014659 0.000250425 0.000349632 23 6 0.000236815 0.000793430 -0.000172031 24 1 -0.000041429 -0.000065797 0.000114605 25 1 0.000036367 0.000089458 -0.000037867 26 1 -0.000062456 -0.000047317 -0.000064929 27 6 -0.000002028 0.000551800 0.000157951 28 1 -0.000053527 -0.000044703 0.000012411 29 1 -0.000034682 -0.000008959 -0.000077013 30 1 -0.000008699 -0.000087692 0.000074215 31 1 -0.000293164 0.000341939 0.000009027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663987 RMS 0.000374184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783467 RMS 0.000154503 Search for a local minimum. Step number 1 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00257 0.00257 Eigenvalues --- 0.00257 0.00806 0.00806 0.00806 0.01054 Eigenvalues --- 0.03412 0.03412 0.03412 0.04932 0.04932 Eigenvalues --- 0.04932 0.05336 0.05336 0.05336 0.05421 Eigenvalues --- 0.05421 0.05421 0.05480 0.05480 0.05480 Eigenvalues --- 0.05485 0.05485 0.05485 0.05810 0.05810 Eigenvalues --- 0.05810 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 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17215 Eigenvalues --- 0.17215 0.17215 0.19061 0.19061 0.19061 Eigenvalues --- 0.23092 0.23092 0.28004 0.28004 0.28004 Eigenvalues --- 0.28653 0.28653 0.28653 0.34002 0.34002 Eigenvalues --- 0.34002 0.34006 0.34006 0.34006 0.34024 Eigenvalues --- 0.34024 0.34024 0.34068 0.34068 0.34068 Eigenvalues --- 0.34151 0.34151 0.34151 0.34296 0.34296 Eigenvalues --- 0.34296 0.34320 0.34320 0.34320 0.36103 Eigenvalues --- 0.36103 0.36103 RFO step: Lambda=-4.12987988D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00985546 RMS(Int)= 0.00006126 Iteration 2 RMS(Cart)= 0.00006625 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77221 -0.00032 0.00000 -0.00088 -0.00088 2.77133 R2 2.90732 0.00077 0.00000 0.00270 0.00270 2.91002 R3 2.92130 -0.00041 0.00000 -0.00145 -0.00145 2.91985 R4 2.07076 0.00024 0.00000 0.00069 0.00069 2.07145 R5 2.77221 -0.00027 0.00000 -0.00074 -0.00074 2.77148 R6 2.77221 -0.00028 0.00000 -0.00077 -0.00077 2.77144 R7 2.92130 -0.00047 0.00000 -0.00167 -0.00167 2.91963 R8 2.90732 0.00076 0.00000 0.00266 0.00266 2.90998 R9 2.07076 0.00023 0.00000 0.00067 0.00067 2.07143 R10 2.07320 -0.00003 0.00000 -0.00008 -0.00008 2.07311 R11 2.07216 -0.00001 0.00000 -0.00003 -0.00003 2.07213 R12 2.06794 0.00015 0.00000 0.00045 0.00045 2.06838 R13 2.07289 -0.00006 0.00000 -0.00018 -0.00018 2.07271 R14 2.07327 -0.00011 0.00000 -0.00033 -0.00033 2.07294 R15 2.06833 0.00007 0.00000 0.00021 0.00021 2.06854 R16 2.92130 -0.00055 0.00000 -0.00196 -0.00196 2.91934 R17 2.90732 0.00078 0.00000 0.00273 0.00273 2.91005 R18 2.07076 0.00033 0.00000 0.00096 0.00096 2.07172 R19 2.06794 0.00011 0.00000 0.00031 0.00031 2.06825 R20 2.07320 -0.00003 0.00000 -0.00009 -0.00009 2.07310 R21 2.07216 -0.00005 0.00000 -0.00014 -0.00014 2.07201 R22 2.06833 0.00004 0.00000 0.00013 0.00013 2.06846 R23 2.07289 -0.00004 0.00000 -0.00012 -0.00012 2.07277 R24 2.07327 -0.00013 0.00000 -0.00037 -0.00037 2.07290 R25 2.07327 -0.00011 0.00000 -0.00031 -0.00031 2.07295 R26 2.06833 0.00002 0.00000 0.00007 0.00007 2.06840 R27 2.07289 -0.00008 0.00000 -0.00025 -0.00025 2.07264 R28 2.07320 -0.00001 0.00000 -0.00004 -0.00004 2.07316 R29 2.07216 -0.00005 0.00000 -0.00014 -0.00014 2.07202 R30 2.06794 0.00011 0.00000 0.00032 0.00032 2.06826 A1 1.94567 0.00005 0.00000 -0.00006 -0.00006 1.94562 A2 2.01115 0.00004 0.00000 0.00057 0.00057 2.01171 A3 1.84571 -0.00009 0.00000 -0.00125 -0.00125 1.84445 A4 1.92976 -0.00009 0.00000 -0.00022 -0.00022 1.92954 A5 1.86051 -0.00009 0.00000 -0.00164 -0.00164 1.85887 A6 1.86071 0.00017 0.00000 0.00249 0.00249 1.86320 A7 2.06916 0.00005 0.00000 -0.00050 -0.00051 2.06865 A8 2.06916 -0.00020 0.00000 -0.00161 -0.00161 2.06755 A9 2.06916 0.00013 0.00000 -0.00018 -0.00019 2.06897 A10 2.01115 0.00008 0.00000 0.00077 0.00077 2.01192 A11 1.94567 -0.00019 0.00000 -0.00160 -0.00160 1.94407 A12 1.84571 0.00005 0.00000 0.00063 0.00063 1.84634 A13 1.92976 0.00010 0.00000 0.00033 0.00033 1.93008 A14 1.86071 0.00007 0.00000 0.00198 0.00198 1.86269 A15 1.86051 -0.00012 0.00000 -0.00216 -0.00216 1.85835 A16 1.92753 0.00002 0.00000 0.00026 0.00026 1.92779 A17 1.94635 0.00000 0.00000 -0.00001 -0.00001 1.94635 A18 1.94475 -0.00004 0.00000 -0.00036 -0.00036 1.94439 A19 1.87136 0.00001 0.00000 0.00025 0.00025 1.87161 A20 1.88532 0.00002 0.00000 0.00016 0.00016 1.88548 A21 1.88577 -0.00001 0.00000 -0.00029 -0.00029 1.88548 A22 1.94779 -0.00003 0.00000 -0.00010 -0.00010 1.94769 A23 1.93698 -0.00012 0.00000 -0.00089 -0.00089 1.93609 A24 1.92622 0.00008 0.00000 0.00052 0.00052 1.92674 A25 1.87242 0.00007 0.00000 0.00037 0.00037 1.87279 A26 1.88246 0.00000 0.00000 0.00021 0.00021 1.88267 A27 1.89586 0.00001 0.00000 -0.00009 -0.00009 1.89577 A28 2.01115 -0.00008 0.00000 -0.00065 -0.00065 2.01049 A29 1.94567 -0.00002 0.00000 -0.00093 -0.00093 1.94475 A30 1.84571 0.00002 0.00000 0.00035 0.00035 1.84606 A31 1.92976 0.00004 0.00000 -0.00013 -0.00013 1.92963 A32 1.86071 0.00013 0.00000 0.00250 0.00250 1.86321 A33 1.86051 -0.00009 0.00000 -0.00098 -0.00098 1.85953 A34 1.94475 -0.00006 0.00000 -0.00053 -0.00053 1.94422 A35 1.92753 -0.00002 0.00000 0.00009 0.00009 1.92762 A36 1.94635 -0.00003 0.00000 -0.00025 -0.00025 1.94610 A37 1.88532 0.00006 0.00000 0.00049 0.00049 1.88581 A38 1.88577 0.00001 0.00000 -0.00037 -0.00037 1.88540 A39 1.87136 0.00005 0.00000 0.00062 0.00062 1.87198 A40 1.92622 0.00016 0.00000 0.00117 0.00117 1.92739 A41 1.94779 -0.00003 0.00000 -0.00019 -0.00019 1.94760 A42 1.93698 -0.00017 0.00000 -0.00125 -0.00125 1.93573 A43 1.88246 -0.00003 0.00000 0.00014 0.00014 1.88260 A44 1.89586 0.00001 0.00000 0.00006 0.00006 1.89592 A45 1.87242 0.00007 0.00000 0.00008 0.00008 1.87250 A46 1.93698 -0.00016 0.00000 -0.00130 -0.00130 1.93567 A47 1.92622 0.00018 0.00000 0.00140 0.00140 1.92762 A48 1.94779 -0.00001 0.00000 -0.00007 -0.00007 1.94772 A49 1.89586 -0.00001 0.00000 -0.00012 -0.00012 1.89574 A50 1.87242 0.00004 0.00000 -0.00022 -0.00022 1.87220 A51 1.88246 -0.00003 0.00000 0.00031 0.00031 1.88277 A52 1.92753 0.00001 0.00000 0.00011 0.00011 1.92763 A53 1.94635 0.00007 0.00000 0.00052 0.00052 1.94688 A54 1.94475 -0.00003 0.00000 -0.00031 -0.00031 1.94443 A55 1.87136 -0.00002 0.00000 0.00003 0.00003 1.87139 A56 1.88532 -0.00001 0.00000 -0.00020 -0.00020 1.88512 A57 1.88577 -0.00002 0.00000 -0.00016 -0.00016 1.88560 D1 -1.25125 0.00001 0.00000 0.00354 0.00354 -1.24771 D2 2.30398 0.00005 0.00000 0.00952 0.00951 2.31350 D3 0.96649 -0.00003 0.00000 0.00367 0.00367 0.97016 D4 -1.76147 0.00001 0.00000 0.00965 0.00964 -1.75182 D5 3.01669 0.00015 0.00000 0.00622 0.00623 3.02291 D6 0.28874 0.00018 0.00000 0.01220 0.01220 0.30093 D7 -3.05709 0.00005 0.00000 0.00720 0.00721 -3.04988 D8 -0.95437 0.00005 0.00000 0.00713 0.00713 -0.94725 D9 1.13859 0.00012 0.00000 0.00841 0.00841 1.14700 D10 0.96484 0.00002 0.00000 0.00666 0.00667 0.97150 D11 3.06755 0.00002 0.00000 0.00659 0.00659 3.07414 D12 -1.12268 0.00009 0.00000 0.00787 0.00787 -1.11480 D13 -1.05097 -0.00008 0.00000 0.00475 0.00475 -1.04622 D14 1.05175 -0.00009 0.00000 0.00467 0.00467 1.05642 D15 -3.13848 -0.00002 0.00000 0.00596 0.00596 -3.13252 D16 3.08169 -0.00006 0.00000 -0.01627 -0.01627 3.06542 D17 -1.12256 -0.00003 0.00000 -0.01583 -0.01583 -1.13839 D18 0.98625 -0.00003 0.00000 -0.01589 -0.01588 0.97036 D19 -0.97573 -0.00002 0.00000 -0.01607 -0.01607 -0.99180 D20 1.10320 0.00000 0.00000 -0.01562 -0.01562 1.08758 D21 -3.07117 0.00000 0.00000 -0.01568 -0.01568 -3.08685 D22 1.03995 -0.00008 0.00000 -0.01673 -0.01673 1.02322 D23 3.11888 -0.00005 0.00000 -0.01628 -0.01628 3.10260 D24 -1.05549 -0.00006 0.00000 -0.01634 -0.01634 -1.07184 D25 -1.76147 -0.00001 0.00000 -0.00126 -0.00126 -1.76273 D26 2.30398 -0.00005 0.00000 -0.00095 -0.00094 2.30304 D27 0.28874 0.00015 0.00000 0.00205 0.00205 0.29079 D28 0.96649 -0.00012 0.00000 -0.00758 -0.00758 0.95891 D29 -1.25125 -0.00016 0.00000 -0.00726 -0.00726 -1.25851 D30 3.01669 0.00004 0.00000 -0.00426 -0.00426 3.01243 D31 0.96649 -0.00007 0.00000 -0.00399 -0.00399 0.96249 D32 -1.25125 -0.00005 0.00000 -0.00244 -0.00244 -1.25368 D33 3.01669 0.00006 0.00000 -0.00101 -0.00101 3.01568 D34 -1.76147 -0.00002 0.00000 0.00206 0.00206 -1.75941 D35 2.30398 0.00000 0.00000 0.00361 0.00361 2.30760 D36 0.28874 0.00011 0.00000 0.00504 0.00504 0.29377 D37 3.08169 0.00004 0.00000 -0.01513 -0.01513 3.06656 D38 -1.12256 0.00007 0.00000 -0.01465 -0.01465 -1.13721 D39 0.98625 0.00004 0.00000 -0.01527 -0.01527 0.97098 D40 -0.97573 -0.00006 0.00000 -0.01642 -0.01642 -0.99215 D41 1.10320 -0.00004 0.00000 -0.01594 -0.01594 1.08726 D42 -3.07117 -0.00007 0.00000 -0.01656 -0.01656 -3.08773 D43 1.03995 -0.00011 0.00000 -0.01771 -0.01771 1.02224 D44 3.11888 -0.00009 0.00000 -0.01722 -0.01722 3.10166 D45 -1.05549 -0.00012 0.00000 -0.01785 -0.01785 -1.07334 D46 1.13859 0.00006 0.00000 0.00195 0.00195 1.14054 D47 -3.05709 0.00005 0.00000 0.00176 0.00176 -3.05533 D48 -0.95437 0.00003 0.00000 0.00141 0.00141 -0.95297 D49 -1.12268 0.00003 0.00000 0.00195 0.00195 -1.12072 D50 0.96484 0.00002 0.00000 0.00176 0.00176 0.96659 D51 3.06755 0.00000 0.00000 0.00141 0.00141 3.06896 D52 -3.13848 -0.00004 0.00000 0.00065 0.00065 -3.13783 D53 -1.05097 -0.00005 0.00000 0.00046 0.00046 -1.05051 D54 1.05175 -0.00007 0.00000 0.00010 0.00011 1.05185 D55 0.98625 -0.00002 0.00000 -0.01606 -0.01606 0.97019 D56 3.08169 0.00000 0.00000 -0.01573 -0.01573 3.06596 D57 -1.12256 0.00003 0.00000 -0.01506 -0.01506 -1.13762 D58 -3.07117 -0.00008 0.00000 -0.01801 -0.01801 -3.08918 D59 -0.97573 -0.00006 0.00000 -0.01768 -0.01768 -0.99341 D60 1.10320 -0.00002 0.00000 -0.01700 -0.01700 1.08620 D61 -1.05549 -0.00009 0.00000 -0.01783 -0.01783 -1.07333 D62 1.03995 -0.00007 0.00000 -0.01750 -0.01750 1.02244 D63 3.11888 -0.00004 0.00000 -0.01683 -0.01683 3.10205 D64 -0.95437 -0.00003 0.00000 -0.00227 -0.00227 -0.95665 D65 1.13859 0.00001 0.00000 -0.00144 -0.00144 1.13715 D66 -3.05709 -0.00003 0.00000 -0.00230 -0.00230 -3.05939 D67 3.06755 0.00005 0.00000 -0.00054 -0.00054 3.06701 D68 -1.12268 0.00010 0.00000 0.00030 0.00030 -1.12238 D69 0.96484 0.00005 0.00000 -0.00056 -0.00056 0.96427 D70 1.05175 -0.00008 0.00000 -0.00289 -0.00289 1.04886 D71 -3.13848 -0.00003 0.00000 -0.00205 -0.00205 -3.14053 D72 -1.05097 -0.00008 0.00000 -0.00292 -0.00292 -1.05388 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.045064 0.001800 NO RMS Displacement 0.009856 0.001200 NO Predicted change in Energy=-2.082124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000127 0.002037 0.001999 2 7 0 -0.000521 0.002643 1.468523 3 6 0 1.287736 0.000604 2.169460 4 6 0 1.737315 -1.371434 2.719389 5 1 0 2.739825 -1.298482 3.158886 6 1 0 1.062937 -1.729939 3.506192 7 1 0 1.768152 -2.127956 1.928980 8 6 0 1.324784 1.067322 3.279424 9 1 0 0.606650 0.844170 4.077877 10 1 0 2.319018 1.119252 3.739970 11 1 0 1.077159 2.052053 2.870528 12 1 0 2.033204 0.301373 1.424229 13 6 0 -1.179250 -0.520219 2.167151 14 6 0 -1.589971 -1.957900 1.778639 15 1 0 -0.761445 -2.660143 1.913772 16 1 0 -2.428320 -2.297852 2.399200 17 1 0 -1.915408 -2.014262 0.733103 18 6 0 -2.378555 0.437506 2.041335 19 1 0 -2.105882 1.438999 2.388856 20 1 0 -2.719425 0.523094 1.002300 21 1 0 -3.228916 0.080089 2.634962 22 1 0 -0.909476 -0.544774 3.229466 23 6 0 0.457807 1.359837 -0.562132 24 1 0 0.366374 1.380498 -1.655079 25 1 0 -0.147858 2.170734 -0.145411 26 1 0 1.507575 1.564711 -0.319290 27 6 0 0.788067 -1.152432 -0.656585 28 1 0 0.672715 -1.121924 -1.747144 29 1 0 1.860914 -1.081868 -0.441507 30 1 0 0.435608 -2.127554 -0.306175 31 1 0 -1.047918 -0.121148 -0.294658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466524 0.000000 3 C 2.521077 1.466603 0.000000 4 C 3.505489 2.544175 1.545002 0.000000 5 H 4.377583 3.472715 2.185212 1.097045 0.000000 6 H 4.050762 2.878346 2.198219 1.096526 1.765993 7 H 3.372839 2.807076 2.195313 1.094542 1.773371 8 C 3.692027 2.483815 1.539896 2.536011 2.759330 9 H 4.205929 2.808123 2.194889 2.834218 3.160053 10 H 4.538486 3.433155 2.186645 2.753812 2.521938 11 H 3.686601 2.706861 2.178137 3.489830 3.751492 12 H 2.499149 2.056026 1.096155 2.136182 2.463308 13 C 2.520232 1.466584 2.521366 3.088023 4.116842 14 C 3.086457 2.542882 3.502810 3.507104 4.592063 15 H 3.364829 2.804939 3.368100 2.924652 3.957692 16 H 4.115023 3.471692 4.375472 4.279402 5.318420 17 H 2.875631 2.876724 4.047585 4.207249 5.297920 18 C 3.163329 2.484404 3.694454 4.546692 5.519093 19 H 3.492452 2.709737 3.692392 4.772624 5.618507 20 H 2.944158 2.807254 4.206258 5.138109 6.145927 21 H 4.167170 3.433527 4.541273 5.174697 6.148237 22 H 3.397488 2.055915 2.499759 2.819406 3.726991 23 C 1.539914 2.485076 3.161945 4.457058 5.110797 24 H 2.186366 3.433655 4.168946 5.346829 5.998705 25 H 2.178732 2.706863 3.482675 4.930305 5.593975 26 H 2.194898 2.812594 2.947650 4.231702 4.670549 27 C 1.545115 2.544043 3.092845 3.513721 4.288183 28 H 2.185215 3.472523 4.120450 4.598429 5.326655 29 H 2.198653 2.879117 2.883995 3.176537 3.712443 30 H 2.195399 2.806689 3.374012 3.379378 4.243045 31 H 1.096165 2.054549 3.397350 4.290130 5.259285 6 7 8 9 10 6 H 0.000000 7 H 1.772947 0.000000 8 C 2.818627 3.497152 0.000000 9 H 2.676015 3.847125 1.096833 0.000000 10 H 3.122544 3.758657 1.096952 1.766935 0.000000 11 H 3.835066 4.340099 1.094627 1.771455 1.779961 12 H 3.066304 2.495329 2.128447 3.061297 2.472504 13 C 2.878169 3.365817 3.166643 2.949893 4.171272 14 C 3.174008 3.365785 4.460955 4.238305 5.347512 15 H 2.594118 2.585017 4.484568 4.339959 5.206542 16 H 3.706323 4.226151 5.117126 4.679882 6.000957 17 H 4.079387 3.874489 5.145751 5.071382 6.065520 18 C 4.322903 4.877437 3.955281 3.636527 5.041561 19 H 4.618660 5.286094 3.563807 3.250299 4.637617 20 H 5.064771 5.293879 4.673019 4.541480 5.765081 21 H 4.738697 5.508589 4.703843 4.168619 5.751563 22 H 2.317673 3.371561 2.755589 2.224321 3.667803 23 C 5.144333 4.481891 3.949021 4.670948 4.693621 24 H 6.066196 5.207659 5.036461 5.763000 5.743486 25 H 5.478638 5.143241 3.887889 4.490570 4.720941 26 H 5.068208 4.331098 3.637520 4.545980 4.163469 27 C 4.211624 2.932126 4.550553 5.141446 5.180160 28 H 5.302782 3.965599 5.521266 6.148233 6.151554 29 H 4.079349 2.592704 4.330332 5.070269 4.747583 30 H 3.884042 2.602229 4.884096 5.299086 5.519084 31 H 4.635771 4.111216 4.451543 4.773730 5.399359 11 12 13 14 15 11 H 0.000000 12 H 2.463876 0.000000 13 C 3.493237 3.398060 0.000000 14 C 4.938170 4.284545 1.544849 0.000000 15 H 5.147877 4.101255 2.195003 1.094468 0.000000 16 H 5.606443 5.254688 2.184948 1.097038 1.773519 17 H 5.482605 4.629402 2.197860 1.096463 1.772786 18 C 3.903368 4.456790 1.539935 2.535517 3.496676 19 H 3.277131 4.399629 2.178608 3.489621 4.340067 20 H 4.499116 4.776471 2.194885 2.834379 3.846748 21 H 4.741984 5.404142 2.186400 2.751877 3.757313 22 H 3.289235 3.554464 1.096309 2.136562 2.495546 23 C 3.556110 2.747335 3.696425 4.547525 4.876158 24 H 4.630046 3.664010 4.539948 5.173259 5.507763 25 H 3.257398 3.273425 3.694988 4.777790 5.287163 26 H 3.255412 2.216341 4.212880 5.138569 5.290029 27 C 4.774183 2.827313 3.499074 3.497737 3.358708 28 H 5.617883 3.732869 4.371903 4.271973 4.221995 29 H 4.626587 2.328950 4.045138 4.195841 3.862001 30 H 5.288871 3.383238 3.362832 2.911735 2.577742 31 H 4.388298 3.553366 2.497400 2.822417 3.377236 16 17 18 19 20 16 H 0.000000 17 H 1.766177 0.000000 18 C 2.759117 2.817293 0.000000 19 H 3.750750 3.834424 1.094582 0.000000 20 H 3.161299 2.675274 1.096864 1.771399 0.000000 21 H 2.520146 3.119082 1.096929 1.780003 1.766754 22 H 2.463637 3.066451 2.129489 2.464420 3.062111 23 C 5.520680 4.323694 3.959001 3.909872 3.639010 24 H 6.146361 4.736491 4.699718 4.740135 4.161606 25 H 5.625283 4.627117 3.572386 3.285087 3.262654 26 H 6.148240 5.062943 4.684565 4.517403 4.549626 27 C 4.582026 3.159551 4.453557 4.936108 4.226321 28 H 5.309557 3.694087 5.108292 5.602270 4.666063 29 H 5.286375 4.063210 5.142577 5.486455 5.063594 30 H 3.943367 2.572977 4.473237 5.142243 4.323457 31 H 3.728327 2.322222 2.745824 3.279420 2.211580 21 22 23 24 25 21 H 0.000000 22 H 2.474609 0.000000 23 C 5.044907 4.457939 0.000000 24 H 5.746444 5.403077 1.096959 0.000000 25 H 4.646954 4.398163 1.094551 1.779889 0.000000 26 H 5.776336 4.783904 1.096794 1.766523 1.771428 27 C 5.337560 4.283958 2.535644 2.755095 3.490084 28 H 5.989191 5.253863 2.758546 2.522784 3.752398 29 H 6.059799 4.630288 2.818720 3.125644 3.834352 30 H 5.191600 4.100635 3.496842 3.759091 4.340687 31 H 3.657857 3.552193 2.128866 2.471014 2.466801 26 27 28 29 30 26 H 0.000000 27 C 2.830958 0.000000 28 H 3.154959 1.097067 0.000000 29 H 2.672857 1.096466 1.765817 0.000000 30 H 3.844751 1.094476 1.773106 1.772927 0.000000 31 H 3.061580 2.136675 2.464112 3.066896 2.495325 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C03 [C3(N1),X(C9H21)] New FWG=C01 [X(C9H21N1)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900621 1.142233 0.057590 2 7 0 0.001834 -0.000149 0.234317 3 6 0 1.441290 0.208871 0.046700 4 6 0 2.004471 -0.261548 -1.312919 5 1 0 3.066313 0.000246 -1.399303 6 1 0 1.927933 -1.349624 -1.425183 7 1 0 1.471827 0.203526 -2.148394 8 6 0 2.252557 -0.396147 1.207337 9 1 0 2.161500 -1.488791 1.236985 10 1 0 3.318934 -0.160283 1.104811 11 1 0 1.898333 -0.003457 2.165735 12 1 0 1.593701 1.293389 0.093038 13 6 0 -0.538898 -1.351905 0.057585 14 6 0 -1.232785 -1.610524 -1.298216 15 1 0 -0.566350 -1.386447 -2.136975 16 1 0 -1.538267 -2.661140 -1.378091 17 1 0 -2.136386 -0.999635 -1.410245 18 6 0 -1.466054 -1.743713 1.223031 19 1 0 -0.945869 -1.631312 2.179527 20 1 0 -2.364569 -1.115303 1.252769 21 1 0 -1.799138 -2.784287 1.125490 22 1 0 0.323974 -2.026532 0.104758 23 6 0 -0.763913 2.152510 1.211707 24 1 0 -1.506448 2.954696 1.119733 25 1 0 -0.906116 1.653532 2.175470 26 1 0 0.226064 2.624568 1.219846 27 6 0 -0.796545 1.859891 -1.306784 28 1 0 -1.555415 2.648386 -1.383907 29 1 0 0.181946 2.337173 -1.437149 30 1 0 -0.947019 1.163032 -2.137220 31 1 0 -1.914808 0.731300 0.121904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1640556 1.1628540 0.9340655 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.9969964063 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379170/Gau-3527.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.944770 0.000375 -0.002735 -0.327723 Ang= 38.26 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -410.351283023 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080677 -0.000525616 0.000131078 2 7 0.000122329 0.000535814 0.000059857 3 6 0.000034362 -0.000516971 -0.000125513 4 6 0.000032396 0.000223618 0.000000829 5 1 -0.000011631 -0.000017657 0.000015593 6 1 -0.000061018 -0.000015283 -0.000057860 7 1 0.000082904 0.000035887 0.000063121 8 6 0.000025662 0.000158246 0.000211245 9 1 -0.000034855 -0.000053552 -0.000003992 10 1 0.000030110 -0.000000708 0.000012373 11 1 0.000064071 -0.000043431 0.000036702 12 1 -0.000040842 -0.000010811 -0.000085778 13 6 0.000290941 -0.000351920 -0.000075791 14 6 -0.000222549 -0.000026262 0.000076052 15 1 -0.000082195 0.000031759 0.000063892 16 1 -0.000013334 -0.000035190 -0.000036876 17 1 0.000016632 0.000059307 0.000051334 18 6 -0.000188513 0.000096249 0.000038598 19 1 0.000045148 -0.000057537 -0.000001427 20 1 0.000011500 0.000013657 -0.000018404 21 1 -0.000018869 -0.000018048 0.000034534 22 1 -0.000018776 0.000119743 -0.000079293 23 6 0.000116479 0.000222234 -0.000098143 24 1 -0.000021743 -0.000084270 0.000005163 25 1 -0.000093751 -0.000099852 0.000044362 26 1 0.000025267 0.000005298 0.000041777 27 6 -0.000161504 0.000145136 -0.000126743 28 1 0.000047156 0.000012702 -0.000037562 29 1 0.000048118 0.000060932 0.000065673 30 1 0.000006569 0.000122946 -0.000092659 31 1 0.000050614 0.000013579 -0.000112147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535814 RMS 0.000132760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407034 RMS 0.000093275 Search for a local minimum. Step number 2 out of a maximum of 169 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 DE= -2.51D-05 DEPred=-2.08D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.18D-02 DXNew= 5.0454D-01 2.7545D-01 Trust test= 1.20D+00 RLast= 9.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00230 0.00250 0.00256 0.00257 Eigenvalues --- 0.00297 0.00801 0.00806 0.00954 0.01150 Eigenvalues --- 0.03398 0.03412 0.03483 0.04834 0.04924 Eigenvalues --- 0.04999 0.05241 0.05336 0.05341 0.05356 Eigenvalues --- 0.05425 0.05427 0.05460 0.05478 0.05479 Eigenvalues --- 0.05482 0.05484 0.05498 0.05504 0.05816 Eigenvalues --- 0.05886 0.15672 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16182 0.17127 Eigenvalues --- 0.17209 0.17782 0.18961 0.19052 0.19713 Eigenvalues --- 0.23038 0.23322 0.25484 0.28004 0.28091 Eigenvalues --- 0.28265 0.28653 0.28751 0.33983 0.34002 Eigenvalues --- 0.34003 0.34006 0.34006 0.34009 0.34024 Eigenvalues --- 0.34024 0.34027 0.34050 0.34068 0.34071 Eigenvalues --- 0.34118 0.34151 0.34178 0.34296 0.34296 Eigenvalues --- 0.34300 0.34318 0.34320 0.34520 0.36097 Eigenvalues --- 0.36103 0.36879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.80920256D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69190 0.30810 Iteration 1 RMS(Cart)= 0.00629842 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77133 0.00019 0.00027 -0.00012 0.00015 2.77148 R2 2.91002 0.00003 -0.00083 0.00155 0.00072 2.91073 R3 2.91985 -0.00019 0.00045 -0.00125 -0.00081 2.91904 R4 2.07145 -0.00002 -0.00021 0.00034 0.00013 2.07158 R5 2.77148 0.00013 0.00023 -0.00015 0.00008 2.77156 R6 2.77144 0.00023 0.00024 0.00002 0.00026 2.77170 R7 2.91963 -0.00020 0.00051 -0.00140 -0.00088 2.91875 R8 2.90998 0.00024 -0.00082 0.00203 0.00121 2.91119 R9 2.07143 0.00003 -0.00021 0.00042 0.00022 2.07165 R10 2.07311 0.00000 0.00003 -0.00005 -0.00002 2.07309 R11 2.07213 0.00000 0.00001 -0.00001 0.00000 2.07213 R12 2.06838 -0.00008 -0.00014 0.00009 -0.00005 2.06834 R13 2.07271 0.00003 0.00005 -0.00004 0.00001 2.07273 R14 2.07294 0.00003 0.00010 -0.00012 -0.00002 2.07292 R15 2.06854 -0.00006 -0.00006 0.00000 -0.00007 2.06848 R16 2.91934 0.00001 0.00060 -0.00104 -0.00044 2.91890 R17 2.91005 0.00014 -0.00084 0.00182 0.00098 2.91103 R18 2.07172 -0.00008 -0.00030 0.00035 0.00006 2.07178 R19 2.06825 -0.00007 -0.00010 0.00002 -0.00007 2.06817 R20 2.07310 0.00000 0.00003 -0.00005 -0.00002 2.07308 R21 2.07201 -0.00006 0.00004 -0.00021 -0.00016 2.07185 R22 2.06846 -0.00004 -0.00004 -0.00002 -0.00006 2.06840 R23 2.07277 0.00002 0.00004 -0.00003 0.00001 2.07278 R24 2.07290 0.00004 0.00011 -0.00012 -0.00001 2.07289 R25 2.07295 0.00000 0.00010 -0.00017 -0.00007 2.07288 R26 2.06840 -0.00001 -0.00002 0.00001 -0.00001 2.06839 R27 2.07264 0.00003 0.00008 -0.00007 0.00000 2.07265 R28 2.07316 0.00003 0.00001 0.00004 0.00005 2.07321 R29 2.07202 0.00007 0.00004 0.00006 0.00010 2.07212 R30 2.06826 -0.00014 -0.00010 -0.00010 -0.00020 2.06807 A1 1.94562 -0.00015 0.00002 -0.00083 -0.00081 1.94481 A2 2.01171 0.00029 -0.00017 0.00160 0.00142 2.01314 A3 1.84445 0.00004 0.00039 0.00051 0.00090 1.84535 A4 1.92954 -0.00016 0.00007 -0.00110 -0.00103 1.92851 A5 1.85887 0.00001 0.00050 -0.00178 -0.00128 1.85760 A6 1.86320 -0.00002 -0.00077 0.00152 0.00076 1.86395 A7 2.06865 -0.00004 0.00016 -0.00008 0.00008 2.06873 A8 2.06755 0.00017 0.00050 -0.00006 0.00043 2.06798 A9 2.06897 -0.00011 0.00006 -0.00012 -0.00006 2.06891 A10 2.01192 0.00018 -0.00024 0.00109 0.00085 2.01277 A11 1.94407 0.00003 0.00049 -0.00090 -0.00041 1.94366 A12 1.84634 -0.00007 -0.00019 0.00028 0.00009 1.84643 A13 1.93008 -0.00024 -0.00010 -0.00079 -0.00089 1.92919 A14 1.86269 0.00002 -0.00061 0.00123 0.00062 1.86331 A15 1.85835 0.00008 0.00067 -0.00090 -0.00024 1.85812 A16 1.92779 0.00002 -0.00008 0.00021 0.00013 1.92792 A17 1.94635 -0.00006 0.00000 -0.00024 -0.00024 1.94611 A18 1.94439 0.00007 0.00011 0.00008 0.00019 1.94457 A19 1.87161 0.00003 -0.00008 0.00028 0.00020 1.87181 A20 1.88548 -0.00005 -0.00005 -0.00015 -0.00019 1.88529 A21 1.88548 -0.00001 0.00009 -0.00018 -0.00009 1.88538 A22 1.94769 -0.00007 0.00003 -0.00036 -0.00033 1.94736 A23 1.93609 0.00001 0.00027 -0.00048 -0.00020 1.93589 A24 1.92674 0.00004 -0.00016 0.00046 0.00030 1.92704 A25 1.87279 0.00003 -0.00011 0.00030 0.00019 1.87298 A26 1.88267 0.00003 -0.00006 0.00029 0.00023 1.88290 A27 1.89577 -0.00003 0.00003 -0.00020 -0.00017 1.89559 A28 2.01049 0.00041 0.00020 0.00178 0.00198 2.01248 A29 1.94475 -0.00011 0.00029 -0.00082 -0.00054 1.94421 A30 1.84606 -0.00011 -0.00011 -0.00037 -0.00049 1.84558 A31 1.92963 -0.00024 0.00004 -0.00074 -0.00070 1.92893 A32 1.86321 0.00000 -0.00077 0.00156 0.00079 1.86400 A33 1.85953 0.00004 0.00030 -0.00153 -0.00123 1.85831 A34 1.94422 0.00000 0.00016 -0.00024 -0.00008 1.94414 A35 1.92762 0.00007 -0.00003 0.00029 0.00026 1.92788 A36 1.94610 -0.00008 0.00008 -0.00045 -0.00037 1.94573 A37 1.88581 -0.00004 -0.00015 0.00003 -0.00012 1.88569 A38 1.88540 0.00005 0.00011 0.00014 0.00025 1.88565 A39 1.87198 0.00000 -0.00019 0.00026 0.00007 1.87205 A40 1.92739 -0.00008 -0.00036 0.00021 -0.00015 1.92724 A41 1.94760 0.00001 0.00006 -0.00005 0.00001 1.94761 A42 1.93573 0.00000 0.00039 -0.00063 -0.00025 1.93548 A43 1.88260 0.00003 -0.00004 0.00011 0.00007 1.88267 A44 1.89592 0.00004 -0.00002 0.00014 0.00012 1.89604 A45 1.87250 0.00002 -0.00002 0.00025 0.00022 1.87272 A46 1.93567 -0.00011 0.00040 -0.00121 -0.00081 1.93486 A47 1.92762 -0.00018 -0.00043 -0.00010 -0.00053 1.92709 A48 1.94772 0.00004 0.00002 0.00025 0.00028 1.94799 A49 1.89574 0.00012 0.00004 0.00021 0.00025 1.89599 A50 1.87220 0.00006 0.00007 0.00029 0.00036 1.87256 A51 1.88277 0.00009 -0.00010 0.00062 0.00052 1.88330 A52 1.92763 0.00006 -0.00003 0.00033 0.00029 1.92792 A53 1.94688 -0.00012 -0.00016 -0.00030 -0.00046 1.94641 A54 1.94443 0.00002 0.00010 -0.00003 0.00007 1.94450 A55 1.87139 0.00002 -0.00001 -0.00001 -0.00001 1.87137 A56 1.88512 -0.00002 0.00006 -0.00009 -0.00003 1.88510 A57 1.88560 0.00005 0.00005 0.00010 0.00015 1.88575 D1 -1.24771 -0.00008 -0.00109 -0.00586 -0.00695 -1.25466 D2 2.31350 -0.00009 -0.00293 -0.00517 -0.00810 2.30540 D3 0.97016 -0.00019 -0.00113 -0.00677 -0.00790 0.96226 D4 -1.75182 -0.00020 -0.00297 -0.00608 -0.00905 -1.76087 D5 3.02291 -0.00003 -0.00192 -0.00363 -0.00554 3.01737 D6 0.30093 -0.00005 -0.00376 -0.00294 -0.00669 0.29424 D7 -3.04988 0.00006 -0.00222 -0.00054 -0.00276 -3.05264 D8 -0.94725 0.00002 -0.00220 -0.00114 -0.00333 -0.95058 D9 1.14700 0.00003 -0.00259 -0.00026 -0.00285 1.14415 D10 0.97150 -0.00007 -0.00205 -0.00112 -0.00317 0.96833 D11 3.07414 -0.00012 -0.00203 -0.00172 -0.00375 3.07039 D12 -1.11480 -0.00010 -0.00243 -0.00084 -0.00326 -1.11807 D13 -1.04622 0.00003 -0.00146 -0.00137 -0.00283 -1.04905 D14 1.05642 -0.00001 -0.00144 -0.00197 -0.00341 1.05301 D15 -3.13252 0.00000 -0.00184 -0.00109 -0.00292 -3.13544 D16 3.06542 0.00014 0.00501 -0.00012 0.00489 3.07031 D17 -1.13839 0.00012 0.00488 -0.00011 0.00477 -1.13362 D18 0.97036 0.00012 0.00489 -0.00021 0.00468 0.97505 D19 -0.99180 0.00003 0.00495 -0.00090 0.00405 -0.98775 D20 1.08758 0.00001 0.00481 -0.00089 0.00392 1.09150 D21 -3.08685 0.00001 0.00483 -0.00099 0.00384 -3.08301 D22 1.02322 -0.00006 0.00515 -0.00273 0.00243 1.02565 D23 3.10260 -0.00007 0.00502 -0.00271 0.00230 3.10490 D24 -1.07184 -0.00008 0.00504 -0.00281 0.00222 -1.06962 D25 -1.76273 -0.00011 0.00039 -0.00162 -0.00123 -1.76396 D26 2.30304 0.00004 0.00029 -0.00064 -0.00035 2.30269 D27 0.29079 -0.00002 -0.00063 0.00072 0.00008 0.29087 D28 0.95891 -0.00003 0.00233 -0.00229 0.00004 0.95895 D29 -1.25851 0.00012 0.00224 -0.00131 0.00092 -1.25759 D30 3.01243 0.00006 0.00131 0.00004 0.00135 3.01378 D31 0.96249 -0.00007 0.00123 -0.00085 0.00038 0.96288 D32 -1.25368 0.00002 0.00075 -0.00060 0.00015 -1.25353 D33 3.01568 0.00009 0.00031 0.00184 0.00215 3.01783 D34 -1.75941 -0.00010 -0.00063 -0.00017 -0.00080 -1.76021 D35 2.30760 -0.00001 -0.00111 0.00008 -0.00103 2.30657 D36 0.29377 0.00006 -0.00155 0.00252 0.00097 0.29474 D37 3.06656 0.00005 0.00466 0.00286 0.00753 3.07408 D38 -1.13721 0.00005 0.00451 0.00320 0.00771 -1.12950 D39 0.97098 0.00005 0.00470 0.00286 0.00756 0.97854 D40 -0.99215 0.00003 0.00506 0.00183 0.00689 -0.98527 D41 1.08726 0.00004 0.00491 0.00216 0.00707 1.09434 D42 -3.08773 0.00004 0.00510 0.00182 0.00692 -3.08081 D43 1.02224 0.00002 0.00546 0.00104 0.00650 1.02874 D44 3.10166 0.00002 0.00531 0.00138 0.00668 3.10834 D45 -1.07334 0.00002 0.00550 0.00103 0.00653 -1.06681 D46 1.14054 0.00003 -0.00060 -0.00147 -0.00208 1.13846 D47 -3.05533 0.00003 -0.00054 -0.00165 -0.00220 -3.05753 D48 -0.95297 0.00002 -0.00043 -0.00192 -0.00235 -0.95532 D49 -1.12072 -0.00005 -0.00060 -0.00156 -0.00216 -1.12289 D50 0.96659 -0.00005 -0.00054 -0.00174 -0.00228 0.96431 D51 3.06896 -0.00006 -0.00043 -0.00200 -0.00244 3.06652 D52 -3.13783 0.00000 -0.00020 -0.00211 -0.00231 -3.14014 D53 -1.05051 0.00000 -0.00014 -0.00229 -0.00243 -1.05294 D54 1.05185 -0.00001 -0.00003 -0.00255 -0.00258 1.04927 D55 0.97019 0.00007 0.00495 -0.00280 0.00215 0.97234 D56 3.06596 0.00006 0.00485 -0.00273 0.00212 3.06808 D57 -1.13762 0.00005 0.00464 -0.00250 0.00214 -1.13548 D58 -3.08918 0.00004 0.00555 -0.00311 0.00244 -3.08674 D59 -0.99341 0.00004 0.00545 -0.00303 0.00241 -0.99100 D60 1.08620 0.00002 0.00524 -0.00280 0.00243 1.08864 D61 -1.07333 -0.00003 0.00549 -0.00442 0.00107 -1.07226 D62 1.02244 -0.00004 0.00539 -0.00435 0.00104 1.02348 D63 3.10205 -0.00005 0.00518 -0.00412 0.00106 3.10311 D64 -0.95665 0.00014 0.00070 -0.00011 0.00059 -0.95606 D65 1.13715 0.00013 0.00044 0.00014 0.00059 1.13773 D66 -3.05939 0.00015 0.00071 -0.00001 0.00070 -3.05869 D67 3.06701 -0.00012 0.00017 -0.00123 -0.00107 3.06595 D68 -1.12238 -0.00013 -0.00009 -0.00098 -0.00107 -1.12345 D69 0.96427 -0.00011 0.00017 -0.00113 -0.00096 0.96331 D70 1.04886 -0.00002 0.00089 -0.00185 -0.00096 1.04790 D71 -3.14053 -0.00004 0.00063 -0.00160 -0.00096 -3.14149 D72 -1.05388 -0.00001 0.00090 -0.00175 -0.00085 -1.05473 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.028521 0.001800 NO RMS Displacement 0.006297 0.001200 NO Predicted change in Energy=-7.689497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000736 -0.001132 0.001119 2 7 0 0.000397 -0.000054 1.467724 3 6 0 1.288781 -0.002913 2.168515 4 6 0 1.737471 -1.373845 2.720614 5 1 0 2.736989 -1.299186 3.166561 6 1 0 1.058559 -1.733893 3.502797 7 1 0 1.774977 -2.130106 1.930278 8 6 0 1.326450 1.065077 3.278121 9 1 0 0.606458 0.843868 4.075452 10 1 0 2.320098 1.114943 3.740136 11 1 0 1.081963 2.050161 2.868287 12 1 0 2.034533 0.297119 1.423102 13 6 0 -1.179042 -0.520303 2.167394 14 6 0 -1.594778 -1.957204 1.782269 15 1 0 -0.768982 -2.662114 1.919886 16 1 0 -2.434868 -2.292685 2.402890 17 1 0 -1.919496 -2.014607 0.736655 18 6 0 -2.376545 0.440448 2.041149 19 1 0 -2.101109 1.441635 2.387272 20 1 0 -2.717908 0.525574 1.002233 21 1 0 -3.227171 0.085640 2.635951 22 1 0 -0.908968 -0.542553 3.229715 23 6 0 0.450207 1.360037 -0.562528 24 1 0 0.361034 1.378813 -1.655657 25 1 0 -0.162951 2.166281 -0.147753 26 1 0 1.497835 1.572802 -0.317232 27 6 0 0.795942 -1.149117 -0.659066 28 1 0 0.683477 -1.115781 -1.749870 29 1 0 1.867839 -1.073424 -0.440749 30 1 0 0.447673 -2.127094 -0.312769 31 1 0 -1.046576 -0.129348 -0.296237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466606 0.000000 3 C 2.521243 1.466645 0.000000 4 C 3.506600 2.544496 1.544535 0.000000 5 H 4.380873 3.473144 2.184886 1.097032 0.000000 6 H 4.047616 2.875313 2.197635 1.096525 1.766112 7 H 3.376701 2.810731 2.195015 1.094517 1.773215 8 C 3.692297 2.484040 1.540535 2.535368 2.755323 9 H 4.204892 2.807091 2.195225 2.834260 3.155619 10 H 4.539307 3.433377 2.187055 2.751898 2.516109 11 H 3.687480 2.708273 2.178892 3.489315 3.747827 12 H 2.499463 2.056212 1.096269 2.136330 2.466026 13 C 2.520747 1.466723 2.521477 3.088792 4.115859 14 C 3.089397 2.544397 3.504761 3.510653 4.594938 15 H 3.369712 2.807661 3.371580 2.929694 3.962777 16 H 4.117267 3.472926 4.377620 4.284114 5.321498 17 H 2.877913 2.877304 4.048478 4.209522 5.300860 18 C 3.163571 2.484494 3.694239 4.547358 5.517346 19 H 3.491856 2.709310 3.691331 4.772080 5.614854 20 H 2.944601 2.807517 4.206313 5.139167 6.145728 21 H 4.167644 3.433554 4.540943 5.175417 6.145771 22 H 3.397725 2.055691 2.499492 2.820261 3.724176 23 C 1.540293 2.484773 3.165349 4.462082 5.119272 24 H 2.186086 3.433197 4.170632 5.350089 6.005883 25 H 2.178678 2.707296 3.489703 4.936762 5.603908 26 H 2.195432 2.811096 2.950512 4.238946 4.681947 27 C 1.544689 2.544892 3.090613 3.515567 4.292506 28 H 2.185072 3.473379 4.118083 4.600296 5.331214 29 H 2.197983 2.877800 2.879160 3.178280 3.717402 30 H 2.194993 2.809718 3.372889 3.381180 4.246426 31 H 1.096231 2.055341 3.397776 4.289648 5.260690 6 7 8 9 10 6 H 0.000000 7 H 1.772867 0.000000 8 C 2.820722 3.496719 0.000000 9 H 2.679026 3.848601 1.096841 0.000000 10 H 3.124688 3.755407 1.096942 1.767054 0.000000 11 H 3.836954 4.339903 1.094591 1.771581 1.779813 12 H 3.066377 2.493194 2.128905 3.061584 2.473668 13 C 2.874537 3.372524 3.166170 2.947823 4.170315 14 C 3.170218 3.377432 4.461538 4.236760 5.347670 15 H 2.589808 2.599012 4.486378 4.339379 5.207867 16 H 3.704872 4.239409 5.117432 4.678151 6.000821 17 H 4.074206 3.884225 5.145839 5.069407 6.065404 18 C 4.320198 4.884175 3.953787 3.633104 5.039836 19 H 4.616479 5.290578 3.561399 3.246259 4.635087 20 H 5.061593 5.300936 4.671998 4.538436 5.764111 21 H 4.735990 5.516247 4.701823 4.164587 5.748989 22 H 2.316253 3.378227 2.753890 2.221250 3.665336 23 C 5.144838 4.488896 3.950366 4.669230 4.697817 24 H 6.065074 5.212549 5.037124 5.761251 5.746489 25 H 5.479959 5.150991 3.894557 4.491796 4.731440 26 H 5.071471 4.340464 3.635068 4.541099 4.165092 27 C 4.210942 2.936928 4.548135 5.140385 5.177064 28 H 5.302194 3.970354 5.518174 6.146588 6.147749 29 H 4.079548 2.597493 4.323920 5.065883 4.740600 30 H 3.884113 2.606339 4.884332 5.301728 5.517501 31 H 4.630207 4.113582 4.453530 4.774027 5.401394 11 12 13 14 15 11 H 0.000000 12 H 2.463556 0.000000 13 C 3.494379 3.398413 0.000000 14 C 4.939975 4.287524 1.544616 0.000000 15 H 5.150826 4.106525 2.194713 1.094430 0.000000 16 H 5.607586 5.257625 2.184925 1.097028 1.773401 17 H 5.484063 4.631374 2.197323 1.096378 1.772846 18 C 3.903410 4.456471 1.540452 2.535136 3.496407 19 H 3.276221 4.398076 2.178935 3.489198 4.339790 20 H 4.499505 4.776507 2.195352 2.834442 3.847306 21 H 4.741514 5.403818 2.186674 2.750762 3.755742 22 H 3.288861 3.554307 1.096340 2.136977 2.495554 23 C 3.556104 2.753653 3.693590 4.547980 4.881240 24 H 4.629958 3.667344 4.538083 5.174315 5.512761 25 H 3.264933 3.284857 3.689184 4.772655 5.287325 26 H 3.247823 2.223550 4.209528 5.141313 5.298837 27 C 4.770682 2.821547 3.504974 3.511219 3.374780 28 H 5.613319 3.726847 4.378188 4.286542 4.238855 29 H 4.617803 2.319508 4.048684 4.208633 3.879350 30 H 5.288753 3.377600 3.373306 2.930811 2.598316 31 H 4.392624 3.554044 2.497973 2.821660 3.376858 16 17 18 19 20 16 H 0.000000 17 H 1.766147 0.000000 18 C 2.757585 2.817427 0.000000 19 H 3.749239 3.834466 1.094551 0.000000 20 H 3.159832 2.675913 1.096870 1.771424 0.000000 21 H 2.517637 3.119034 1.096924 1.780050 1.766897 22 H 2.464746 3.066505 2.129028 2.463314 3.061836 23 C 5.519035 4.323377 3.951621 3.900922 3.630670 24 H 6.145630 4.737011 4.694810 4.734064 4.155993 25 H 5.616918 4.620330 3.559465 3.272295 3.246874 26 H 6.148757 5.065405 4.674934 4.503770 4.539842 27 C 4.595809 3.173439 4.458986 4.938125 4.232216 28 H 5.324904 3.710278 5.114432 5.604484 4.673065 29 H 5.299639 4.076274 5.144553 5.484139 5.066367 30 H 3.963745 2.591801 4.484352 5.149985 4.334373 31 H 3.727287 2.320141 2.748974 3.283481 2.215467 21 22 23 24 25 21 H 0.000000 22 H 2.474115 0.000000 23 C 5.037605 4.455145 0.000000 24 H 5.741551 5.401057 1.096920 0.000000 25 H 4.633305 4.393360 1.094546 1.780011 0.000000 26 H 5.767029 4.779986 1.096797 1.766728 1.771765 27 C 5.344829 4.289202 2.534700 2.751867 3.488951 28 H 5.997667 5.259348 2.755697 2.517111 3.749020 29 H 6.063715 4.633011 2.818908 3.124089 3.834794 30 H 5.205346 4.111015 3.496065 3.755295 4.339719 31 H 3.660456 3.552747 2.128271 2.470615 2.464295 26 27 28 29 30 26 H 0.000000 27 C 2.831668 0.000000 28 H 3.153428 1.097093 0.000000 29 H 2.674822 1.096519 1.765872 0.000000 30 H 3.846049 1.094373 1.773025 1.772983 0.000000 31 H 3.061337 2.136925 2.465601 3.066917 2.494804 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176582 0.856184 0.051339 2 7 0 0.000647 0.000345 0.231907 3 6 0 1.330696 0.591192 0.050477 4 6 0 2.007305 0.291646 -1.305275 5 1 0 2.962597 0.825314 -1.383333 6 1 0 2.221898 -0.777553 -1.419863 7 1 0 1.376449 0.602248 -2.144033 8 6 0 2.270360 0.226737 1.215574 9 1 0 2.476077 -0.850207 1.246088 10 1 0 3.234442 0.740578 1.116612 11 1 0 1.820066 0.510141 2.172155 12 1 0 1.183955 1.676574 0.097570 13 6 0 -0.153142 -1.447449 0.054378 14 6 0 -0.745535 -1.887011 -1.302712 15 1 0 -0.160549 -1.493578 -2.139837 16 1 0 -0.756055 -2.981253 -1.380137 17 1 0 -1.779825 -1.542643 -1.419754 18 6 0 -0.944102 -2.075361 1.217607 19 1 0 -0.477379 -1.825530 2.175623 20 1 0 -1.979406 -1.713955 1.243202 21 1 0 -0.982105 -3.167310 1.120418 22 1 0 0.860038 -1.862929 0.107332 23 6 0 -1.327649 1.857598 1.211878 24 1 0 -2.257880 2.430705 1.114659 25 1 0 -1.339989 1.331019 2.171355 26 1 0 -0.501364 2.578534 1.233503 27 6 0 -1.261264 1.586123 -1.307367 28 1 0 -2.203145 2.143247 -1.385385 29 1 0 -0.445572 2.309074 -1.427127 30 1 0 -1.214920 0.881192 -2.143176 31 1 0 -2.042382 0.185964 0.105382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1632931 1.1626991 0.9333856 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8921011431 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379170/Gau-3527.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990631 -0.000660 0.002216 -0.136546 Ang= -15.70 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -410.351277359 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042079 0.000036493 -0.000126475 2 7 0.000040172 0.000051379 -0.000155321 3 6 0.000003212 0.000162235 0.000010197 4 6 -0.000037776 -0.000097380 -0.000013646 5 1 -0.000041501 0.000025626 -0.000032868 6 1 0.000025118 -0.000023815 -0.000040248 7 1 -0.000004198 0.000003363 0.000028420 8 6 0.000025393 0.000025514 0.000023424 9 1 0.000057561 -0.000050109 0.000028079 10 1 0.000033873 -0.000003613 0.000032891 11 1 -0.000042607 -0.000063548 -0.000015312 12 1 -0.000193204 -0.000039273 0.000051589 13 6 0.000148615 0.000270711 0.000065244 14 6 0.000111388 0.000156238 0.000140103 15 1 -0.000111753 -0.000113653 0.000002267 16 1 0.000001159 -0.000012057 -0.000029602 17 1 -0.000066753 -0.000133341 -0.000101433 18 6 -0.000023653 0.000011996 0.000003809 19 1 0.000037146 -0.000012987 0.000063939 20 1 0.000046278 -0.000019480 -0.000042430 21 1 -0.000030318 -0.000004665 0.000029729 22 1 -0.000050620 -0.000086318 -0.000094071 23 6 0.000054596 0.000138890 -0.000000749 24 1 -0.000015258 0.000047879 -0.000047066 25 1 -0.000001082 -0.000030522 0.000025607 26 1 0.000031631 -0.000064983 0.000024016 27 6 -0.000086682 0.000087257 0.000083916 28 1 -0.000007530 -0.000004846 0.000043589 29 1 0.000003248 -0.000002378 -0.000017559 30 1 0.000030969 -0.000119691 0.000029632 31 1 0.000020498 -0.000134919 0.000030327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270711 RMS 0.000072691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176429 RMS 0.000056791 Search for a local minimum. Step number 3 out of a maximum of 169 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 DE= 5.66D-06 DEPred=-7.69D-06 R=-7.37D-01 Trust test=-7.37D-01 RLast= 3.36D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00211 0.00235 0.00252 0.00255 0.00270 Eigenvalues --- 0.00301 0.00731 0.00806 0.00961 0.01159 Eigenvalues --- 0.03381 0.03443 0.03454 0.04688 0.04936 Eigenvalues --- 0.05157 0.05284 0.05337 0.05341 0.05416 Eigenvalues --- 0.05427 0.05441 0.05464 0.05478 0.05480 Eigenvalues --- 0.05482 0.05486 0.05504 0.05755 0.05852 Eigenvalues --- 0.06401 0.14780 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16143 0.16419 0.16962 Eigenvalues --- 0.17230 0.18375 0.18986 0.19066 0.20539 Eigenvalues --- 0.22995 0.23178 0.25325 0.28015 0.28210 Eigenvalues --- 0.28253 0.28680 0.29002 0.33997 0.34002 Eigenvalues --- 0.34004 0.34006 0.34009 0.34015 0.34024 Eigenvalues --- 0.34025 0.34032 0.34064 0.34069 0.34099 Eigenvalues --- 0.34138 0.34174 0.34278 0.34296 0.34297 Eigenvalues --- 0.34307 0.34320 0.34455 0.35198 0.36097 Eigenvalues --- 0.36151 0.38033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.49813927D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78743 0.07997 0.13260 Iteration 1 RMS(Cart)= 0.00694720 RMS(Int)= 0.00001865 Iteration 2 RMS(Cart)= 0.00002358 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77148 -0.00004 0.00008 -0.00025 -0.00016 2.77132 R2 2.91073 0.00009 -0.00051 0.00184 0.00133 2.91206 R3 2.91904 -0.00006 0.00036 -0.00141 -0.00104 2.91800 R4 2.07158 -0.00001 -0.00012 0.00032 0.00020 2.07178 R5 2.77156 -0.00012 0.00008 -0.00045 -0.00037 2.77119 R6 2.77170 -0.00004 0.00005 -0.00011 -0.00006 2.77164 R7 2.91875 0.00003 0.00041 -0.00130 -0.00090 2.91785 R8 2.91119 0.00000 -0.00061 0.00202 0.00141 2.91260 R9 2.07165 -0.00018 -0.00014 0.00001 -0.00013 2.07152 R10 2.07309 -0.00005 0.00002 -0.00016 -0.00014 2.07295 R11 2.07213 -0.00004 0.00000 -0.00010 -0.00010 2.07203 R12 2.06834 -0.00003 -0.00005 0.00004 -0.00001 2.06833 R13 2.07273 -0.00001 0.00002 -0.00006 -0.00004 2.07269 R14 2.07292 0.00004 0.00005 -0.00003 0.00002 2.07294 R15 2.06848 -0.00004 -0.00001 -0.00008 -0.00009 2.06839 R16 2.91890 0.00012 0.00035 -0.00072 -0.00037 2.91853 R17 2.91103 -0.00005 -0.00057 0.00169 0.00112 2.91215 R18 2.07178 -0.00010 -0.00014 0.00014 0.00000 2.07178 R19 2.06817 0.00000 -0.00003 0.00002 0.00000 2.06817 R20 2.07308 -0.00002 0.00002 -0.00009 -0.00007 2.07301 R21 2.07185 0.00012 0.00005 0.00009 0.00014 2.07200 R22 2.06840 0.00001 0.00000 0.00001 0.00001 2.06841 R23 2.07278 0.00003 0.00001 0.00003 0.00004 2.07283 R24 2.07289 0.00004 0.00005 -0.00003 0.00002 2.07291 R25 2.07288 0.00005 0.00006 -0.00005 0.00001 2.07288 R26 2.06839 -0.00001 -0.00001 -0.00001 -0.00002 2.06837 R27 2.07265 0.00002 0.00003 -0.00004 0.00000 2.07264 R28 2.07321 -0.00004 -0.00001 -0.00007 -0.00008 2.07313 R29 2.07212 0.00000 0.00000 0.00005 0.00005 2.07217 R30 2.06807 0.00011 0.00000 0.00018 0.00018 2.06824 A1 1.94481 -0.00002 0.00018 -0.00093 -0.00075 1.94406 A2 2.01314 -0.00009 -0.00038 0.00075 0.00037 2.01351 A3 1.84535 0.00001 -0.00002 0.00020 0.00017 1.84553 A4 1.92851 0.00009 0.00025 -0.00065 -0.00040 1.92811 A5 1.85760 0.00005 0.00049 -0.00060 -0.00011 1.85749 A6 1.86395 -0.00003 -0.00049 0.00128 0.00079 1.86474 A7 2.06873 -0.00009 0.00005 -0.00058 -0.00053 2.06820 A8 2.06798 0.00009 0.00012 0.00001 0.00013 2.06811 A9 2.06891 -0.00001 0.00004 -0.00032 -0.00028 2.06863 A10 2.01277 -0.00004 -0.00028 0.00090 0.00061 2.01338 A11 1.94366 0.00012 0.00030 -0.00016 0.00014 1.94381 A12 1.84643 -0.00009 -0.00010 -0.00087 -0.00097 1.84545 A13 1.92919 -0.00006 0.00015 -0.00063 -0.00048 1.92871 A14 1.86331 0.00004 -0.00039 0.00122 0.00083 1.86414 A15 1.85812 0.00002 0.00034 -0.00052 -0.00018 1.85794 A16 1.92792 -0.00007 -0.00006 -0.00017 -0.00023 1.92769 A17 1.94611 0.00005 0.00005 0.00006 0.00011 1.94622 A18 1.94457 0.00002 0.00001 0.00016 0.00016 1.94474 A19 1.87181 0.00001 -0.00008 0.00037 0.00029 1.87210 A20 1.88529 0.00001 0.00002 -0.00014 -0.00012 1.88517 A21 1.88538 -0.00003 0.00006 -0.00028 -0.00022 1.88516 A22 1.94736 -0.00001 0.00008 -0.00049 -0.00041 1.94695 A23 1.93589 0.00003 0.00016 -0.00032 -0.00016 1.93572 A24 1.92704 -0.00006 -0.00013 0.00023 0.00010 1.92714 A25 1.87298 -0.00003 -0.00009 0.00003 -0.00006 1.87292 A26 1.88290 0.00004 -0.00008 0.00045 0.00037 1.88327 A27 1.89559 0.00003 0.00005 0.00013 0.00018 1.89577 A28 2.01248 0.00013 -0.00033 0.00244 0.00210 2.01458 A29 1.94421 -0.00007 0.00024 -0.00089 -0.00066 1.94355 A30 1.84558 0.00002 0.00006 0.00001 0.00007 1.84564 A31 1.92893 -0.00003 0.00017 -0.00083 -0.00067 1.92826 A32 1.86400 -0.00008 -0.00050 0.00071 0.00021 1.86421 A33 1.85831 0.00003 0.00039 -0.00165 -0.00126 1.85705 A34 1.94414 0.00018 0.00009 0.00073 0.00081 1.94496 A35 1.92788 -0.00004 -0.00007 -0.00012 -0.00019 1.92769 A36 1.94573 0.00017 0.00011 0.00053 0.00064 1.94637 A37 1.88569 -0.00010 -0.00004 -0.00069 -0.00072 1.88497 A38 1.88565 -0.00014 0.00000 -0.00022 -0.00022 1.88542 A39 1.87205 -0.00008 -0.00010 -0.00031 -0.00040 1.87165 A40 1.92724 -0.00006 -0.00012 -0.00009 -0.00021 1.92703 A41 1.94761 -0.00007 0.00002 -0.00038 -0.00035 1.94725 A42 1.93548 0.00002 0.00022 -0.00055 -0.00033 1.93515 A43 1.88267 0.00007 -0.00003 0.00047 0.00044 1.88311 A44 1.89604 0.00001 -0.00003 0.00009 0.00006 1.89609 A45 1.87272 0.00004 -0.00006 0.00050 0.00045 1.87317 A46 1.93486 0.00008 0.00035 -0.00071 -0.00036 1.93450 A47 1.92709 -0.00005 -0.00007 -0.00033 -0.00040 1.92669 A48 1.94799 -0.00010 -0.00005 -0.00030 -0.00035 1.94764 A49 1.89599 -0.00001 -0.00004 0.00022 0.00019 1.89617 A50 1.87256 0.00002 -0.00005 0.00043 0.00039 1.87295 A51 1.88330 0.00006 -0.00015 0.00076 0.00060 1.88390 A52 1.92792 -0.00002 -0.00008 0.00024 0.00016 1.92809 A53 1.94641 -0.00001 0.00003 -0.00036 -0.00033 1.94608 A54 1.94450 0.00009 0.00003 0.00047 0.00049 1.94500 A55 1.87137 0.00000 0.00000 -0.00013 -0.00013 1.87124 A56 1.88510 -0.00002 0.00003 -0.00008 -0.00005 1.88505 A57 1.88575 -0.00005 -0.00001 -0.00016 -0.00017 1.88559 D1 -1.25466 -0.00002 0.00101 -0.00758 -0.00657 -1.26123 D2 2.30540 0.00000 0.00046 -0.00522 -0.00476 2.30064 D3 0.96226 0.00001 0.00119 -0.00867 -0.00748 0.95478 D4 -1.76087 0.00003 0.00064 -0.00631 -0.00567 -1.76654 D5 3.01737 -0.00008 0.00035 -0.00652 -0.00617 3.01120 D6 0.29424 -0.00006 -0.00019 -0.00416 -0.00436 0.28988 D7 -3.05264 -0.00002 -0.00037 0.00327 0.00290 -3.04974 D8 -0.95058 -0.00001 -0.00024 0.00287 0.00263 -0.94795 D9 1.14415 -0.00003 -0.00051 0.00340 0.00289 1.14704 D10 0.96833 0.00005 -0.00021 0.00355 0.00334 0.97167 D11 3.07039 0.00006 -0.00008 0.00314 0.00307 3.07346 D12 -1.11807 0.00003 -0.00035 0.00368 0.00333 -1.11474 D13 -1.04905 0.00001 -0.00003 0.00270 0.00267 -1.04638 D14 1.05301 0.00002 0.00010 0.00229 0.00240 1.05541 D15 -3.13544 0.00000 -0.00017 0.00283 0.00266 -3.13279 D16 3.07031 -0.00002 0.00112 -0.00610 -0.00498 3.06532 D17 -1.13362 -0.00003 0.00109 -0.00634 -0.00525 -1.13888 D18 0.97505 -0.00004 0.00111 -0.00647 -0.00535 0.96969 D19 -0.98775 -0.00004 0.00127 -0.00734 -0.00607 -0.99382 D20 1.09150 -0.00006 0.00124 -0.00757 -0.00634 1.08516 D21 -3.08301 -0.00006 0.00126 -0.00770 -0.00644 -3.08945 D22 1.02565 0.00005 0.00170 -0.00766 -0.00596 1.01968 D23 3.10490 0.00003 0.00167 -0.00790 -0.00623 3.09867 D24 -1.06962 0.00003 0.00169 -0.00803 -0.00633 -1.07595 D25 -1.76396 0.00008 0.00043 0.00662 0.00704 -1.75691 D26 2.30269 0.00008 0.00020 0.00687 0.00707 2.30976 D27 0.29087 0.00004 -0.00029 0.00805 0.00776 0.29863 D28 0.95895 0.00008 0.00100 0.00434 0.00533 0.96428 D29 -1.25759 0.00009 0.00077 0.00459 0.00535 -1.25223 D30 3.01378 0.00005 0.00028 0.00577 0.00605 3.01983 D31 0.96288 -0.00003 0.00045 -0.00312 -0.00267 0.96020 D32 -1.25353 -0.00003 0.00029 -0.00323 -0.00294 -1.25647 D33 3.01783 -0.00004 -0.00032 -0.00084 -0.00116 3.01666 D34 -1.76021 0.00001 -0.00010 -0.00070 -0.00080 -1.76101 D35 2.30657 0.00001 -0.00026 -0.00081 -0.00107 2.30550 D36 0.29474 0.00000 -0.00087 0.00158 0.00071 0.29545 D37 3.07408 -0.00007 0.00041 0.00196 0.00237 3.07645 D38 -1.12950 -0.00006 0.00030 0.00235 0.00265 -1.12684 D39 0.97854 -0.00005 0.00042 0.00214 0.00256 0.98110 D40 -0.98527 0.00002 0.00071 0.00194 0.00266 -0.98261 D41 1.09434 0.00002 0.00061 0.00233 0.00294 1.09728 D42 -3.08081 0.00003 0.00072 0.00212 0.00285 -3.07796 D43 1.02874 0.00004 0.00097 0.00169 0.00266 1.03140 D44 3.10834 0.00004 0.00086 0.00208 0.00295 3.11129 D45 -1.06681 0.00005 0.00098 0.00187 0.00285 -1.06396 D46 1.13846 0.00004 0.00018 0.00733 0.00752 1.14598 D47 -3.05753 0.00002 0.00023 0.00683 0.00706 -3.05046 D48 -0.95532 0.00004 0.00031 0.00694 0.00725 -0.94807 D49 -1.12289 0.00004 0.00020 0.00677 0.00697 -1.11592 D50 0.96431 0.00002 0.00025 0.00626 0.00652 0.97083 D51 3.06652 0.00005 0.00033 0.00637 0.00670 3.07322 D52 -3.14014 0.00001 0.00040 0.00593 0.00633 -3.13380 D53 -1.05294 -0.00001 0.00046 0.00542 0.00588 -1.04706 D54 1.04927 0.00002 0.00054 0.00553 0.00607 1.05534 D55 0.97234 0.00006 0.00167 0.00161 0.00328 0.97562 D56 3.06808 0.00003 0.00164 0.00115 0.00278 3.07086 D57 -1.13548 0.00000 0.00154 0.00102 0.00257 -1.13291 D58 -3.08674 0.00005 0.00187 0.00167 0.00354 -3.08320 D59 -0.99100 0.00001 0.00183 0.00121 0.00304 -0.98796 D60 1.08864 -0.00001 0.00174 0.00108 0.00282 1.09146 D61 -1.07226 0.00002 0.00214 -0.00031 0.00183 -1.07043 D62 1.02348 -0.00001 0.00210 -0.00078 0.00133 1.02481 D63 3.10311 -0.00004 0.00201 -0.00090 0.00111 3.10422 D64 -0.95606 0.00001 0.00018 -0.00409 -0.00392 -0.95997 D65 1.13773 0.00001 0.00007 -0.00381 -0.00374 1.13399 D66 -3.05869 0.00003 0.00016 -0.00379 -0.00363 -3.06232 D67 3.06595 -0.00008 0.00030 -0.00597 -0.00567 3.06028 D68 -1.12345 -0.00008 0.00019 -0.00568 -0.00549 -1.12894 D69 0.96331 -0.00006 0.00028 -0.00566 -0.00538 0.95793 D70 1.04790 0.00001 0.00059 -0.00547 -0.00488 1.04302 D71 -3.14149 0.00001 0.00048 -0.00518 -0.00471 3.13699 D72 -1.05473 0.00003 0.00057 -0.00516 -0.00460 -1.05933 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.031853 0.001800 NO RMS Displacement 0.006947 0.001200 NO Predicted change in Energy=-4.429958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001920 -0.004491 0.000424 2 7 0 0.000505 0.000203 1.466936 3 6 0 1.288567 -0.003390 2.167908 4 6 0 1.739785 -1.374897 2.715171 5 1 0 2.738040 -1.299020 3.163546 6 1 0 1.060116 -1.740307 3.494129 7 1 0 1.781412 -2.127849 1.921894 8 6 0 1.324648 1.060947 3.282104 9 1 0 0.610128 0.831321 4.081944 10 1 0 2.320212 1.115300 3.739486 11 1 0 1.071685 2.046006 2.877515 12 1 0 2.033126 0.301291 1.423288 13 6 0 -1.179388 -0.518157 2.167174 14 6 0 -1.599644 -1.954284 1.784867 15 1 0 -0.777260 -2.662565 1.925579 16 1 0 -2.441823 -2.285098 2.405100 17 1 0 -1.923366 -2.013642 0.738976 18 6 0 -2.375393 0.445372 2.040694 19 1 0 -2.098822 1.445073 2.390207 20 1 0 -2.714033 0.533506 1.001112 21 1 0 -3.227733 0.090296 2.632900 22 1 0 -0.909608 -0.538929 3.229598 23 6 0 0.445786 1.358391 -0.565449 24 1 0 0.354655 1.375465 -1.658446 25 1 0 -0.170004 2.162474 -0.150404 26 1 0 1.493055 1.574816 -0.321838 27 6 0 0.803565 -1.149044 -0.656634 28 1 0 0.687500 -1.121902 -1.747191 29 1 0 1.875531 -1.063620 -0.442145 30 1 0 0.464529 -2.128321 -0.304603 31 1 0 -1.044670 -0.137908 -0.297582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466520 0.000000 3 C 2.520605 1.466451 0.000000 4 C 3.502576 2.544422 1.544061 0.000000 5 H 4.378070 3.472832 2.184244 1.096956 0.000000 6 H 4.042130 2.874311 2.197256 1.096472 1.766196 7 H 3.371541 2.811979 2.194708 1.094512 1.773074 8 C 3.695158 2.484626 1.541281 2.535170 2.753393 9 H 4.210380 2.810811 2.195576 2.830476 3.147986 10 H 4.539713 3.433506 2.187605 2.754488 2.516988 11 H 3.691421 2.706006 2.179588 3.489311 3.748033 12 H 2.498768 2.055264 1.096202 2.136497 2.467062 13 C 2.520744 1.466689 2.521069 3.091257 4.116885 14 C 3.090460 2.545894 3.506347 3.514674 4.598438 15 H 3.373233 2.811691 3.376029 2.935482 3.968520 16 H 4.117708 3.473862 4.379299 4.290740 5.327154 17 H 2.879041 2.878677 4.049627 4.210940 5.302634 18 C 3.164917 2.484404 3.693532 4.550054 5.518233 19 H 3.496486 2.710581 3.690781 4.774173 5.614564 20 H 2.944014 2.805373 4.203627 5.139697 6.144865 21 H 4.167682 3.433527 4.541141 5.179748 6.148352 22 H 3.397657 2.055710 2.499192 2.825378 3.726585 23 C 1.540998 2.484660 3.167959 4.461811 5.120709 24 H 2.186446 3.432897 4.173059 5.348981 6.007079 25 H 2.179001 2.705601 3.491843 4.936781 5.605437 26 H 2.195802 2.811908 2.954892 4.240886 4.685811 27 C 1.544138 2.544646 3.086387 3.506649 4.284678 28 H 2.184671 3.472996 4.115866 4.591730 5.324606 29 H 2.197279 2.879589 2.877671 3.175525 3.714881 30 H 2.194927 2.807898 3.362690 3.363474 4.229025 31 H 1.096339 2.055478 3.397166 4.284859 5.257042 6 7 8 9 10 6 H 0.000000 7 H 1.772676 0.000000 8 C 2.821694 3.496744 0.000000 9 H 2.676058 3.846350 1.096818 0.000000 10 H 3.130900 3.756589 1.096951 1.767006 0.000000 11 H 3.836211 4.340275 1.094543 1.771763 1.779895 12 H 3.066473 2.492526 2.129370 3.061749 2.471802 13 C 2.875733 3.378995 3.163358 2.947846 4.169838 14 C 3.168862 3.388280 4.459240 4.233113 5.348659 15 H 2.585896 2.613951 4.485835 4.333819 5.211224 16 H 3.707608 4.253696 5.113849 4.673144 6.001689 17 H 4.070227 3.890722 5.144919 5.068317 6.066407 18 C 4.323470 4.890257 3.950992 3.637168 5.038195 19 H 4.619976 5.295404 3.558536 3.252241 4.632188 20 H 5.062564 5.304684 4.668197 4.542055 5.760278 21 H 4.741147 5.524240 4.699766 4.168695 5.749336 22 H 2.322305 3.387676 2.748501 2.216681 3.664450 23 C 5.143880 4.486049 3.957845 4.680071 4.701598 24 H 6.062569 5.208424 5.044685 5.771779 5.750546 25 H 5.479737 5.148720 3.902494 4.504813 4.735926 26 H 5.073371 4.339033 3.644287 4.552542 4.170096 27 C 4.200506 2.926269 4.546344 5.139395 5.172364 28 H 5.290814 3.958631 5.519475 6.148161 6.146093 29 H 4.076403 2.594247 4.322879 5.065513 4.736187 30 H 3.864667 2.586788 4.876034 5.293626 5.506296 31 H 4.623298 4.107637 4.457026 4.781005 5.402859 11 12 13 14 15 11 H 0.000000 12 H 2.466410 0.000000 13 C 3.485232 3.397809 0.000000 14 C 4.932768 4.291314 1.544421 0.000000 15 H 5.147370 4.115217 2.195122 1.094430 0.000000 16 H 5.596997 5.261039 2.184590 1.096992 1.772905 17 H 5.479455 4.634763 2.197665 1.096453 1.772762 18 C 3.891613 4.453874 1.541043 2.534873 3.496648 19 H 3.263541 4.395016 2.179306 3.488731 4.339941 20 H 4.487784 4.771549 2.195639 2.836412 3.849753 21 H 4.729654 5.402251 2.186969 2.747752 3.752781 22 H 3.275877 3.553647 1.096338 2.136967 2.495558 23 C 3.566310 2.755391 3.691863 4.547701 4.885606 24 H 4.640981 3.669905 4.535908 5.173289 5.516534 25 H 3.274699 3.285467 3.684536 4.768317 5.287671 26 H 3.261202 2.226883 4.209237 5.143690 5.306658 27 C 4.771839 2.818043 3.507708 3.519198 3.384905 28 H 5.618822 3.726678 4.378589 4.289443 4.243631 29 H 4.619100 2.316820 4.054454 4.222523 3.898723 30 H 5.283893 3.368846 3.377096 2.942276 2.607906 31 H 4.396554 3.553466 2.497551 2.818477 3.374589 16 17 18 19 20 16 H 0.000000 17 H 1.765915 0.000000 18 C 2.755480 2.818785 0.000000 19 H 3.745937 3.836673 1.094556 0.000000 20 H 3.160665 2.679894 1.096893 1.771729 0.000000 21 H 2.512378 3.116870 1.096936 1.780101 1.767216 22 H 2.465073 3.066869 2.128583 2.460705 3.061407 23 C 5.517015 4.322616 3.947738 3.901083 3.622017 24 H 6.142671 4.735299 4.690615 4.734552 4.147167 25 H 5.610050 4.615758 3.551492 3.269512 3.232895 26 H 6.149666 5.066981 4.671413 4.502622 4.531459 27 C 4.604061 3.182988 4.463577 4.943332 4.237050 28 H 5.327965 3.713872 5.117200 5.609903 4.675893 29 H 5.313977 4.090135 5.148970 5.487370 5.069309 30 H 3.976676 2.608496 4.493270 5.157705 4.346663 31 H 3.723835 2.316234 2.752921 3.292609 2.219048 21 22 23 24 25 21 H 0.000000 22 H 2.475010 0.000000 23 C 5.033114 4.454132 0.000000 24 H 5.735923 5.399651 1.096923 0.000000 25 H 4.624977 4.389647 1.094536 1.780124 0.000000 26 H 5.763690 4.780524 1.096795 1.766980 1.772145 27 C 5.348678 4.290688 2.534472 2.752869 3.488589 28 H 5.998639 5.259187 2.758042 2.521012 3.751289 29 H 6.068832 4.638317 2.815227 3.121151 3.831058 30 H 5.213827 4.111569 3.496506 3.757856 4.340200 31 H 3.661361 3.552472 2.128878 2.469890 2.465453 26 27 28 29 30 26 H 0.000000 27 C 2.829646 0.000000 28 H 3.154813 1.097052 0.000000 29 H 2.668727 1.096546 1.765775 0.000000 30 H 3.843357 1.094466 1.773036 1.772973 0.000000 31 H 3.061709 2.137122 2.463742 3.066825 2.497895 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097901 -0.955105 0.049307 2 7 0 0.000393 -0.000627 0.232082 3 6 0 -0.278216 1.428485 0.057460 4 6 0 0.153233 2.025334 -1.299650 5 1 0 -0.151158 3.076862 -1.369997 6 1 0 1.241988 1.992642 -1.425321 7 1 0 -0.300413 1.484967 -2.136409 8 6 0 0.298402 2.259362 1.220517 9 1 0 1.394532 2.223887 1.236359 10 1 0 0.007199 3.313148 1.130867 11 1 0 -0.064527 1.876887 2.179694 12 1 0 -1.368347 1.528107 0.115333 13 6 0 1.376424 -0.473581 0.047605 14 6 0 1.670169 -1.145106 -1.311808 15 1 0 1.418606 -0.484195 -2.147086 16 1 0 2.733877 -1.401387 -1.390771 17 1 0 1.102080 -2.075174 -1.432045 18 6 0 1.815534 -1.388715 1.207142 19 1 0 1.683488 -0.879011 2.166735 20 1 0 1.228867 -2.315145 1.234071 21 1 0 2.869962 -1.672700 1.103204 22 1 0 2.008307 0.420651 0.102652 23 6 0 -2.100396 -0.888699 1.217753 24 1 0 -2.865935 -1.668193 1.119871 25 1 0 -1.582776 -1.024581 2.172539 26 1 0 -2.619857 0.076760 1.249496 27 6 0 -1.837565 -0.861411 -1.302906 28 1 0 -2.587930 -1.657409 -1.385743 29 1 0 -2.365287 0.094144 -1.407005 30 1 0 -1.145554 -0.959851 -2.145098 31 1 0 -0.637967 -1.949406 0.091555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1630816 1.1627180 0.9331658 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8653149758 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379170/Gau-3527.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.782255 -0.003064 -0.000602 -0.622951 Ang= -77.07 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -410.351275948 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200203 0.000561444 0.000042386 2 7 0.000048501 -0.000489778 -0.000055155 3 6 -0.000044329 0.000569351 0.000252512 4 6 0.000089693 -0.000126491 -0.000069548 5 1 0.000034565 -0.000048534 0.000036540 6 1 -0.000007591 -0.000018763 0.000072623 7 1 0.000033338 0.000004852 0.000076952 8 6 0.000009048 -0.000242008 -0.000222006 9 1 -0.000003992 0.000052370 0.000027079 10 1 -0.000001513 -0.000035023 0.000008643 11 1 0.000031773 -0.000031994 -0.000043936 12 1 0.000016271 0.000000309 -0.000015784 13 6 -0.000291344 0.000516282 0.000298660 14 6 0.000158457 -0.000132445 -0.000159849 15 1 0.000008347 0.000016590 -0.000043683 16 1 -0.000005144 0.000039782 0.000000639 17 1 0.000024860 0.000022831 0.000057301 18 6 0.000128340 -0.000153709 -0.000055773 19 1 0.000018604 -0.000032034 -0.000054757 20 1 -0.000004407 -0.000008491 0.000055760 21 1 -0.000047888 0.000038302 0.000013600 22 1 0.000001923 -0.000101771 -0.000113681 23 6 -0.000179015 -0.000285300 -0.000015319 24 1 0.000041271 0.000075724 -0.000075213 25 1 0.000023078 -0.000037317 0.000023694 26 1 0.000030672 0.000038287 0.000069184 27 6 -0.000035710 -0.000219723 -0.000083097 28 1 0.000002506 0.000055457 0.000016263 29 1 -0.000007572 -0.000063113 0.000032016 30 1 -0.000071547 0.000043436 -0.000074976 31 1 0.000199007 -0.000008520 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569351 RMS 0.000146820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332339 RMS 0.000079946 Search for a local minimum. Step number 4 out of a maximum of 169 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= 1.41D-06 DEPred=-4.43D-06 R=-3.18D-01 Trust test=-3.18D-01 RLast= 4.04D-02 DXMaxT set to 7.50D-02 ITU= -1 -1 1 0 Eigenvalues --- 0.00228 0.00242 0.00254 0.00260 0.00269 Eigenvalues --- 0.00379 0.00803 0.00943 0.01121 0.01473 Eigenvalues --- 0.03397 0.03445 0.03593 0.04681 0.04936 Eigenvalues --- 0.05191 0.05259 0.05338 0.05347 0.05411 Eigenvalues --- 0.05431 0.05458 0.05474 0.05478 0.05482 Eigenvalues --- 0.05486 0.05500 0.05527 0.05717 0.05954 Eigenvalues --- 0.06283 0.14453 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16117 0.16193 0.16356 0.17215 Eigenvalues --- 0.17782 0.18754 0.18826 0.19106 0.20431 Eigenvalues --- 0.23160 0.23613 0.25003 0.28120 0.28157 Eigenvalues --- 0.28258 0.28776 0.28983 0.33998 0.34003 Eigenvalues --- 0.34004 0.34007 0.34011 0.34018 0.34025 Eigenvalues --- 0.34031 0.34038 0.34069 0.34080 0.34101 Eigenvalues --- 0.34157 0.34265 0.34278 0.34296 0.34307 Eigenvalues --- 0.34313 0.34353 0.34710 0.35007 0.36114 Eigenvalues --- 0.36398 0.37990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.80641326D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.33126 0.40876 0.13052 0.12946 Iteration 1 RMS(Cart)= 0.00559934 RMS(Int)= 0.00001646 Iteration 2 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77132 0.00007 0.00018 -0.00006 0.00012 2.77144 R2 2.91206 -0.00022 -0.00143 0.00051 -0.00091 2.91115 R3 2.91800 0.00013 0.00109 -0.00041 0.00069 2.91869 R4 2.07178 -0.00019 -0.00026 -0.00005 -0.00031 2.07147 R5 2.77119 0.00019 0.00032 -0.00006 0.00026 2.77145 R6 2.77164 -0.00007 0.00007 -0.00012 -0.00005 2.77159 R7 2.91785 0.00024 0.00104 -0.00021 0.00083 2.91869 R8 2.91260 -0.00033 -0.00160 0.00040 -0.00120 2.91140 R9 2.07152 0.00002 -0.00006 -0.00004 -0.00010 2.07142 R10 2.07295 0.00005 0.00011 -0.00004 0.00008 2.07302 R11 2.07203 0.00006 0.00007 0.00000 0.00007 2.07210 R12 2.06833 -0.00006 -0.00004 -0.00005 -0.00009 2.06824 R13 2.07269 0.00001 0.00005 -0.00002 0.00003 2.07272 R14 2.07294 0.00000 0.00004 0.00000 0.00004 2.07297 R15 2.06839 -0.00001 0.00005 -0.00005 0.00000 2.06839 R16 2.91853 0.00004 0.00061 -0.00018 0.00043 2.91897 R17 2.91215 -0.00017 -0.00135 0.00044 -0.00092 2.91123 R18 2.07178 -0.00011 -0.00014 -0.00008 -0.00022 2.07156 R19 2.06817 -0.00001 -0.00002 0.00001 -0.00002 2.06816 R20 2.07301 -0.00001 0.00006 -0.00005 0.00002 2.07303 R21 2.07200 -0.00006 -0.00003 0.00002 -0.00001 2.07198 R22 2.06841 -0.00005 -0.00001 -0.00003 -0.00004 2.06837 R23 2.07283 -0.00005 -0.00002 -0.00002 -0.00004 2.07279 R24 2.07291 0.00003 0.00004 0.00003 0.00007 2.07298 R25 2.07288 0.00007 0.00006 0.00007 0.00012 2.07301 R26 2.06837 -0.00003 0.00001 -0.00004 -0.00003 2.06834 R27 2.07264 0.00005 0.00003 0.00004 0.00007 2.07271 R28 2.07313 -0.00002 0.00004 -0.00006 -0.00002 2.07311 R29 2.07217 0.00000 -0.00004 0.00002 -0.00003 2.07215 R30 2.06824 -0.00004 -0.00011 0.00008 -0.00003 2.06821 A1 1.94406 -0.00011 0.00072 -0.00036 0.00036 1.94442 A2 2.01351 0.00005 -0.00069 0.00035 -0.00034 2.01317 A3 1.84553 0.00006 -0.00019 0.00015 -0.00003 1.84549 A4 1.92811 0.00011 0.00056 0.00007 0.00064 1.92875 A5 1.85749 0.00001 0.00062 -0.00010 0.00051 1.85800 A6 1.86474 -0.00014 -0.00105 -0.00014 -0.00118 1.86356 A7 2.06820 0.00016 0.00040 0.00017 0.00057 2.06877 A8 2.06811 -0.00019 0.00001 0.00001 0.00002 2.06813 A9 2.06863 0.00006 0.00023 0.00019 0.00042 2.06905 A10 2.01338 0.00011 -0.00073 0.00059 -0.00014 2.01324 A11 1.94381 -0.00002 0.00022 0.00008 0.00029 1.94410 A12 1.84545 -0.00002 0.00055 -0.00055 0.00000 1.84545 A13 1.92871 -0.00006 0.00051 -0.00027 0.00024 1.92895 A14 1.86414 0.00000 -0.00097 0.00043 -0.00054 1.86359 A15 1.85794 0.00000 0.00046 -0.00035 0.00011 1.85805 A16 1.92769 0.00005 0.00009 -0.00007 0.00002 1.92771 A17 1.94622 0.00000 -0.00001 0.00006 0.00004 1.94627 A18 1.94474 0.00008 -0.00011 0.00026 0.00015 1.94488 A19 1.87210 -0.00005 -0.00028 -0.00001 -0.00029 1.87181 A20 1.88517 -0.00006 0.00011 -0.00015 -0.00004 1.88513 A21 1.88516 -0.00002 0.00021 -0.00011 0.00010 1.88526 A22 1.94695 0.00010 0.00037 0.00003 0.00040 1.94735 A23 1.93572 -0.00002 0.00028 -0.00015 0.00013 1.93585 A24 1.92714 -0.00009 -0.00021 -0.00014 -0.00035 1.92679 A25 1.87292 -0.00003 -0.00006 -0.00004 -0.00009 1.87283 A26 1.88327 0.00000 -0.00033 0.00021 -0.00013 1.88314 A27 1.89577 0.00004 -0.00006 0.00011 0.00004 1.89581 A28 2.01458 -0.00029 -0.00184 0.00026 -0.00158 2.01300 A29 1.94355 0.00013 0.00070 -0.00021 0.00049 1.94404 A30 1.84564 0.00006 0.00004 0.00023 0.00027 1.84591 A31 1.92826 0.00010 0.00064 -0.00025 0.00039 1.92865 A32 1.86421 0.00002 -0.00067 0.00013 -0.00054 1.86367 A33 1.85705 0.00000 0.00129 -0.00014 0.00114 1.85819 A34 1.94496 0.00001 -0.00046 0.00045 -0.00001 1.94495 A35 1.92769 -0.00004 0.00005 -0.00016 -0.00012 1.92757 A36 1.94637 -0.00002 -0.00030 0.00028 -0.00002 1.94635 A37 1.88497 0.00004 0.00045 -0.00024 0.00021 1.88518 A38 1.88542 0.00000 0.00013 -0.00018 -0.00005 1.88537 A39 1.87165 0.00002 0.00017 -0.00018 -0.00001 1.87164 A40 1.92703 -0.00003 0.00003 -0.00015 -0.00012 1.92691 A41 1.94725 0.00000 0.00026 -0.00022 0.00004 1.94729 A42 1.93515 0.00008 0.00045 0.00000 0.00044 1.93559 A43 1.88311 0.00000 -0.00033 0.00016 -0.00017 1.88294 A44 1.89609 -0.00001 -0.00008 0.00006 -0.00002 1.89607 A45 1.87317 -0.00004 -0.00037 0.00018 -0.00019 1.87298 A46 1.93450 0.00015 0.00062 0.00017 0.00080 1.93529 A47 1.92669 -0.00007 0.00023 -0.00033 -0.00010 1.92658 A48 1.94764 -0.00002 0.00017 -0.00028 -0.00011 1.94753 A49 1.89617 -0.00002 -0.00017 0.00012 -0.00006 1.89611 A50 1.87295 -0.00003 -0.00032 0.00021 -0.00011 1.87283 A51 1.88390 -0.00001 -0.00058 0.00013 -0.00045 1.88345 A52 1.92809 -0.00007 -0.00020 -0.00009 -0.00028 1.92780 A53 1.94608 0.00007 0.00027 0.00006 0.00033 1.94641 A54 1.94500 -0.00004 -0.00031 0.00016 -0.00014 1.94485 A55 1.87124 0.00001 0.00009 -0.00001 0.00008 1.87132 A56 1.88505 0.00002 0.00007 -0.00010 -0.00004 1.88501 A57 1.88559 0.00000 0.00009 -0.00004 0.00006 1.88565 D1 -1.26123 0.00011 0.00574 0.00170 0.00744 -1.25379 D2 2.30064 0.00002 0.00406 0.00069 0.00474 2.30538 D3 0.95478 0.00021 0.00658 0.00178 0.00836 0.96314 D4 -1.76654 0.00012 0.00489 0.00077 0.00566 -1.76088 D5 3.01120 0.00012 0.00476 0.00191 0.00667 3.01787 D6 0.28988 0.00003 0.00307 0.00090 0.00397 0.29386 D7 -3.04974 0.00001 -0.00216 0.00043 -0.00173 -3.05147 D8 -0.94795 0.00004 -0.00181 0.00047 -0.00135 -0.94929 D9 1.14704 -0.00003 -0.00228 0.00023 -0.00205 1.14499 D10 0.97167 -0.00007 -0.00227 0.00019 -0.00208 0.96958 D11 3.07346 -0.00004 -0.00193 0.00023 -0.00170 3.07176 D12 -1.11474 -0.00011 -0.00240 -0.00001 -0.00241 -1.11715 D13 -1.04638 0.00003 -0.00166 0.00037 -0.00130 -1.04768 D14 1.05541 0.00006 -0.00132 0.00041 -0.00091 1.05450 D15 -3.13279 -0.00001 -0.00179 0.00017 -0.00162 -3.13440 D16 3.06532 0.00003 0.00417 0.00197 0.00614 3.07146 D17 -1.13888 0.00005 0.00432 0.00194 0.00627 -1.13261 D18 0.96969 0.00007 0.00442 0.00205 0.00647 0.97616 D19 -0.99382 0.00002 0.00508 0.00183 0.00692 -0.98690 D20 1.08516 0.00004 0.00524 0.00180 0.00704 1.09221 D21 -3.08945 0.00007 0.00534 0.00191 0.00725 -3.08220 D22 1.01968 0.00001 0.00552 0.00167 0.00719 1.02688 D23 3.09867 0.00003 0.00568 0.00164 0.00732 3.10599 D24 -1.07595 0.00006 0.00577 0.00175 0.00752 -1.06842 D25 -1.75691 -0.00009 -0.00423 0.00051 -0.00372 -1.76064 D26 2.30976 -0.00008 -0.00451 0.00031 -0.00420 2.30556 D27 0.29863 -0.00005 -0.00548 0.00100 -0.00448 0.29415 D28 0.96428 -0.00006 -0.00260 0.00147 -0.00112 0.96316 D29 -1.25223 -0.00005 -0.00288 0.00128 -0.00160 -1.25383 D30 3.01983 -0.00002 -0.00384 0.00197 -0.00188 3.01795 D31 0.96020 0.00012 0.00220 0.00046 0.00267 0.96287 D32 -1.25647 0.00011 0.00224 0.00079 0.00303 -1.25344 D33 3.01666 0.00001 0.00035 0.00093 0.00128 3.01794 D34 -1.76101 0.00001 0.00048 -0.00054 -0.00007 -1.76108 D35 2.30550 0.00000 0.00051 -0.00022 0.00029 2.30579 D36 0.29545 -0.00010 -0.00138 -0.00008 -0.00145 0.29399 D37 3.07645 0.00002 -0.00158 0.00028 -0.00130 3.07515 D38 -1.12684 -0.00001 -0.00188 0.00026 -0.00162 -1.12847 D39 0.98110 0.00001 -0.00170 0.00034 -0.00136 0.97974 D40 -0.98261 0.00003 -0.00144 0.00064 -0.00080 -0.98341 D41 1.09728 0.00000 -0.00174 0.00062 -0.00112 1.09616 D42 -3.07796 0.00002 -0.00156 0.00070 -0.00086 -3.07882 D43 1.03140 -0.00001 -0.00118 0.00033 -0.00084 1.03055 D44 3.11129 -0.00004 -0.00148 0.00031 -0.00117 3.11012 D45 -1.06396 -0.00002 -0.00130 0.00039 -0.00091 -1.06486 D46 1.14598 0.00002 -0.00474 0.00226 -0.00248 1.14350 D47 -3.05046 0.00004 -0.00438 0.00214 -0.00224 -3.05271 D48 -0.94807 0.00001 -0.00442 0.00208 -0.00234 -0.95041 D49 -1.11592 -0.00006 -0.00435 0.00163 -0.00272 -1.11864 D50 0.97083 -0.00004 -0.00399 0.00150 -0.00249 0.96834 D51 3.07322 -0.00007 -0.00403 0.00144 -0.00259 3.07063 D52 -3.13380 -0.00002 -0.00372 0.00145 -0.00227 -3.13607 D53 -1.04706 0.00000 -0.00336 0.00133 -0.00203 -1.04909 D54 1.05534 -0.00003 -0.00340 0.00127 -0.00213 1.05321 D55 0.97562 -0.00006 -0.00068 0.00053 -0.00015 0.97547 D56 3.07086 -0.00003 -0.00037 0.00041 0.00004 3.07090 D57 -1.13291 -0.00004 -0.00032 0.00026 -0.00006 -1.13297 D58 -3.08320 -0.00003 -0.00067 0.00023 -0.00044 -3.08364 D59 -0.98796 -0.00001 -0.00037 0.00011 -0.00026 -0.98822 D60 1.09146 -0.00002 -0.00032 -0.00004 -0.00036 1.09110 D61 -1.07043 0.00003 0.00081 0.00000 0.00081 -1.06962 D62 1.02481 0.00006 0.00111 -0.00012 0.00099 1.02580 D63 3.10422 0.00005 0.00116 -0.00027 0.00089 3.10512 D64 -0.95997 -0.00008 0.00276 -0.00047 0.00229 -0.95769 D65 1.13399 -0.00011 0.00254 -0.00052 0.00201 1.13601 D66 -3.06232 -0.00010 0.00254 -0.00044 0.00210 -3.06022 D67 3.06028 0.00013 0.00414 -0.00044 0.00370 3.06397 D68 -1.12894 0.00010 0.00391 -0.00049 0.00343 -1.12552 D69 0.95793 0.00011 0.00392 -0.00041 0.00351 0.96144 D70 1.04302 0.00005 0.00389 -0.00038 0.00350 1.04653 D71 3.13699 0.00002 0.00366 -0.00043 0.00323 3.14022 D72 -1.05933 0.00003 0.00367 -0.00035 0.00332 -1.05601 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.034296 0.001800 NO RMS Displacement 0.005600 0.001200 NO Predicted change in Energy=-5.565205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000845 -0.001985 0.000863 2 7 0 0.000290 -0.000109 1.467446 3 6 0 1.288494 -0.001958 2.168453 4 6 0 1.740525 -1.372927 2.717635 5 1 0 2.739331 -1.296283 3.164752 6 1 0 1.061956 -1.736963 3.498248 7 1 0 1.781252 -2.127291 1.925718 8 6 0 1.324598 1.063803 3.280408 9 1 0 0.608639 0.837054 4.079804 10 1 0 2.319604 1.117629 3.739110 11 1 0 1.073628 2.048385 2.873423 12 1 0 2.032917 0.301399 1.423235 13 6 0 -1.179314 -0.519446 2.167392 14 6 0 -1.596246 -1.956403 1.783641 15 1 0 -0.772452 -2.663006 1.924472 16 1 0 -2.438321 -2.289306 2.402913 17 1 0 -1.918942 -2.015678 0.737434 18 6 0 -2.376407 0.441872 2.040302 19 1 0 -2.100669 1.442640 2.387352 20 1 0 -2.716253 0.527540 1.000931 21 1 0 -3.227907 0.087188 2.634014 22 1 0 -0.909663 -0.541178 3.229712 23 6 0 0.451052 1.359112 -0.562980 24 1 0 0.361215 1.378594 -1.656109 25 1 0 -0.161333 2.165404 -0.147227 26 1 0 1.499008 1.570700 -0.317911 27 6 0 0.795593 -1.150480 -0.658545 28 1 0 0.684162 -1.116853 -1.749396 29 1 0 1.867372 -1.075669 -0.439282 30 1 0 0.446380 -2.128414 -0.312836 31 1 0 -1.046332 -0.130334 -0.296711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466585 0.000000 3 C 2.521208 1.466589 0.000000 4 C 3.505256 2.544802 1.544502 0.000000 5 H 4.380035 3.473220 2.184678 1.096996 0.000000 6 H 4.045715 2.875405 2.197707 1.096511 1.766070 7 H 3.375181 2.811893 2.195170 1.094466 1.773046 8 C 3.693731 2.484458 1.540648 2.535224 2.754062 9 H 4.208463 2.809866 2.195314 2.832081 3.150919 10 H 4.539237 3.433513 2.187150 2.753472 2.516551 11 H 3.688696 2.706502 2.178774 3.489182 3.747831 12 H 2.498900 2.055343 1.096148 2.136430 2.466676 13 C 2.520792 1.466663 2.521482 3.091385 4.117521 14 C 3.090105 2.544797 3.505661 3.513806 4.597875 15 H 3.373321 2.810163 3.374640 2.934019 3.967221 16 H 4.117185 3.473088 4.379050 4.289703 5.326778 17 H 2.878034 2.877305 4.048521 4.210228 5.301783 18 C 3.163487 2.484391 3.693901 4.549880 5.518727 19 H 3.492653 2.709571 3.690691 4.774020 5.615304 20 H 2.943323 2.806360 4.204934 5.140206 6.145880 21 H 4.167287 3.433622 4.541208 5.179213 6.148464 22 H 3.397826 2.055809 2.499784 2.824451 3.726870 23 C 1.540515 2.484612 3.164577 4.459732 5.116964 24 H 2.186646 3.433320 4.170497 5.348177 6.004257 25 H 2.178487 2.706056 3.487382 4.933993 5.600566 26 H 2.195324 2.810890 2.949505 4.235305 4.678348 27 C 1.544502 2.544739 3.090950 3.512971 4.291500 28 H 2.184779 3.473164 4.117979 4.597373 5.329612 29 H 2.197828 2.877227 2.878930 3.173417 3.714572 30 H 2.195134 2.810353 3.374576 3.380729 4.247785 31 H 1.096176 2.055390 3.397782 4.289160 5.260456 6 7 8 9 10 6 H 0.000000 7 H 1.772736 0.000000 8 C 2.821476 3.496684 0.000000 9 H 2.677548 3.847394 1.096835 0.000000 10 H 3.128639 3.756023 1.096969 1.766973 0.000000 11 H 3.836587 4.339947 1.094542 1.771692 1.779937 12 H 3.066490 2.492862 2.128866 3.061511 2.472185 13 C 2.876946 3.377651 3.164658 2.948591 4.170460 14 C 3.170815 3.384802 4.460189 4.235243 5.348590 15 H 2.588316 2.609290 4.486122 4.336275 5.210270 16 H 3.709013 4.249560 5.115946 4.676543 6.002539 17 H 4.072533 3.887919 5.144946 5.069337 6.065718 18 C 4.323803 4.888748 3.952481 3.636790 5.039357 19 H 4.620190 5.294036 3.559989 3.251381 4.633756 20 H 5.063539 5.303858 4.670340 4.542045 5.762437 21 H 4.741029 5.522434 4.700735 4.167937 5.749602 22 H 2.321485 3.384845 2.751447 2.219780 3.665964 23 C 5.143195 4.485315 3.952458 4.674700 4.696571 24 H 6.063426 5.209340 5.039485 5.766731 5.745588 25 H 5.478539 5.147618 3.894894 4.497240 4.728266 26 H 5.068996 4.334590 3.638031 4.546526 4.163901 27 C 4.206404 2.933274 4.549533 5.141711 5.177479 28 H 5.297644 3.966240 5.519452 6.148417 6.147461 29 H 4.073100 2.589701 4.325280 5.066069 4.740678 30 H 3.880274 2.606340 4.885993 5.302416 5.519423 31 H 4.629022 4.113667 4.454554 4.777934 5.401369 11 12 13 14 15 11 H 0.000000 12 H 2.464799 0.000000 13 C 3.488263 3.397938 0.000000 14 C 4.934995 4.289334 1.544650 0.000000 15 H 5.148370 4.112059 2.195313 1.094421 0.000000 16 H 5.600958 5.259609 2.184714 1.097001 1.773042 17 H 5.480377 4.632101 2.197849 1.096447 1.772718 18 C 3.895859 4.454508 1.540557 2.535005 3.496621 19 H 3.267928 4.395279 2.178773 3.488896 4.339901 20 H 4.492482 4.773268 2.195220 2.834964 3.848489 21 H 4.733584 5.402605 2.186887 2.749857 3.754501 22 H 3.281192 3.554162 1.096224 2.136674 2.494921 23 C 3.559714 2.750654 3.693508 4.548703 4.884854 24 H 4.633877 3.665692 4.538166 5.175495 5.517272 25 H 3.265448 3.279573 3.688112 4.772476 5.289512 26 H 3.254803 2.219859 4.209377 5.141749 5.302082 27 C 4.773346 2.823602 3.504908 3.512076 3.379122 28 H 5.616125 3.727756 4.378432 4.288060 4.243773 29 H 4.622094 2.322217 4.048016 4.208768 3.882736 30 H 5.290684 3.381573 3.373899 2.932086 2.603245 31 H 4.392129 3.553362 2.498179 2.822198 3.379806 16 17 18 19 20 16 H 0.000000 17 H 1.765912 0.000000 18 C 2.755840 2.818917 0.000000 19 H 3.747222 3.836041 1.094537 0.000000 20 H 3.158706 2.678263 1.096871 1.771585 0.000000 21 H 2.514872 3.119688 1.096972 1.780101 1.767106 22 H 2.465023 3.066633 2.128949 2.462437 3.061599 23 C 5.518691 4.324020 3.951320 3.901629 3.628932 24 H 6.145450 4.738064 4.694197 4.734401 4.153909 25 H 5.615366 4.620959 3.558427 3.272232 3.244762 26 H 6.148585 5.065397 4.674855 4.504722 4.538276 27 C 4.596482 3.172700 4.458805 4.938632 4.231155 28 H 5.325994 3.710574 5.114540 5.605262 4.672381 29 H 5.299998 4.074856 5.144019 5.484258 5.064988 30 H 3.965183 2.590468 4.484614 5.150815 4.333858 31 H 3.726495 2.320652 2.749209 3.284823 2.214793 21 22 23 24 25 21 H 0.000000 22 H 2.474663 0.000000 23 C 5.037192 4.455015 0.000000 24 H 5.740618 5.401102 1.096988 0.000000 25 H 4.632296 4.391959 1.094520 1.780126 0.000000 26 H 5.767010 4.779891 1.096832 1.766989 1.771874 27 C 5.344279 4.289252 2.534935 2.753187 3.488874 28 H 5.997356 5.259581 2.755417 2.517986 3.749002 29 H 6.062941 4.632399 2.819472 3.126114 3.834774 30 H 5.205114 4.111911 3.496489 3.756428 4.339772 31 H 3.660019 3.552904 2.128733 2.471036 2.464951 26 27 28 29 30 26 H 0.000000 27 C 2.831192 0.000000 28 H 3.152152 1.097043 0.000000 29 H 2.674639 1.096532 1.765808 0.000000 30 H 3.845972 1.094449 1.772992 1.772986 0.000000 31 H 3.061490 2.136424 2.465384 3.066538 2.494148 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880806 -1.158296 0.052556 2 7 0 -0.000420 0.000227 0.231816 3 6 0 -1.444336 -0.183513 0.052287 4 6 0 -2.007568 0.290913 -1.305350 5 1 0 -3.076319 0.055231 -1.380350 6 1 0 -1.904635 1.375853 -1.426367 7 1 0 -1.494732 -0.193235 -2.142282 8 6 0 -2.239089 0.441425 1.214790 9 1 0 -2.130353 1.532630 1.237040 10 1 0 -3.309694 0.222057 1.119796 11 1 0 -1.885517 0.048571 2.173266 12 1 0 -1.615261 -1.264959 0.105214 13 6 0 0.563027 1.342385 0.052261 14 6 0 1.256485 1.591987 -1.305221 15 1 0 0.582609 1.385704 -2.142537 16 1 0 1.583348 2.636328 -1.382183 17 1 0 2.146945 0.963279 -1.423551 18 6 0 1.501656 1.717719 1.214765 19 1 0 0.982360 1.615299 2.172811 20 1 0 2.388330 1.072570 1.241572 21 1 0 1.853363 2.752026 1.115473 22 1 0 -0.287574 2.031906 0.104647 23 6 0 0.737442 -2.158994 1.214984 24 1 0 1.464009 -2.975371 1.120047 25 1 0 0.899795 -1.655891 2.173368 26 1 0 -0.261266 -2.611934 1.236641 27 6 0 0.751504 -1.883596 -1.304907 28 1 0 1.492549 -2.688892 -1.381426 29 1 0 -0.238062 -2.340688 -1.424107 30 1 0 0.910655 -1.196789 -2.142037 31 1 0 1.902819 -0.765468 0.105260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1632185 1.1626524 0.9332618 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8750120807 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379170/Gau-3527.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.730013 0.000457 0.002335 -0.683429 Ang= 86.23 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -410.351292485 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045274 0.000121223 -0.000076712 2 7 0.000047302 -0.000066942 0.000138164 3 6 0.000014340 0.000079188 0.000028576 4 6 -0.000031226 0.000001259 -0.000040847 5 1 0.000016938 -0.000017144 0.000015916 6 1 -0.000041464 0.000025234 -0.000033516 7 1 0.000001686 -0.000028054 -0.000010486 8 6 0.000014953 -0.000052319 -0.000008545 9 1 -0.000024155 -0.000014474 0.000003735 10 1 -0.000002023 -0.000012802 -0.000003794 11 1 0.000018334 -0.000007337 0.000033315 12 1 0.000045122 -0.000000427 0.000001777 13 6 -0.000110616 0.000103423 0.000023399 14 6 -0.000017233 -0.000090715 -0.000041010 15 1 0.000067328 0.000021779 -0.000001388 16 1 -0.000012106 0.000006291 -0.000001033 17 1 0.000021906 0.000067568 -0.000016970 18 6 0.000035248 -0.000084189 0.000054075 19 1 0.000023681 -0.000014526 -0.000020373 20 1 -0.000027980 0.000037731 -0.000013220 21 1 -0.000002943 0.000013885 -0.000000183 22 1 0.000060027 0.000007188 -0.000049002 23 6 -0.000014826 -0.000019060 -0.000045857 24 1 0.000011929 -0.000024833 0.000023492 25 1 -0.000014689 -0.000024151 0.000014122 26 1 -0.000012945 0.000031453 0.000034367 27 6 -0.000031163 -0.000035593 0.000013341 28 1 0.000008487 0.000023321 -0.000021481 29 1 0.000005439 0.000013516 -0.000002650 30 1 -0.000013818 0.000008463 0.000021253 31 1 0.000009739 -0.000068953 -0.000018466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138164 RMS 0.000040613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140261 RMS 0.000039875 Search for a local minimum. Step number 5 out of a maximum of 169 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= -1.65D-05 DEPred=-5.57D-06 R= 2.97D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 1.2613D-01 9.2070D-02 Trust test= 2.97D+00 RLast= 3.07D-02 DXMaxT set to 9.21D-02 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00231 0.00245 0.00260 0.00267 Eigenvalues --- 0.00338 0.00811 0.00944 0.01097 0.01784 Eigenvalues --- 0.03412 0.03507 0.03788 0.04912 0.05076 Eigenvalues --- 0.05182 0.05311 0.05345 0.05354 0.05418 Eigenvalues --- 0.05424 0.05464 0.05477 0.05480 0.05484 Eigenvalues --- 0.05489 0.05507 0.05596 0.05708 0.06293 Eigenvalues --- 0.06381 0.14853 0.15909 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16109 0.17090 0.17674 Eigenvalues --- 0.18312 0.18545 0.19082 0.19934 0.21915 Eigenvalues --- 0.23319 0.24554 0.25852 0.28073 0.28119 Eigenvalues --- 0.28484 0.28761 0.29305 0.33958 0.34000 Eigenvalues --- 0.34004 0.34004 0.34008 0.34017 0.34021 Eigenvalues --- 0.34025 0.34051 0.34058 0.34072 0.34094 Eigenvalues --- 0.34106 0.34251 0.34273 0.34280 0.34297 Eigenvalues --- 0.34309 0.34322 0.34810 0.35136 0.36197 Eigenvalues --- 0.36799 0.37990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.05540517D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.27390 0.20892 0.27876 0.09000 0.14843 Iteration 1 RMS(Cart)= 0.00133077 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77144 0.00007 0.00009 -0.00001 0.00008 2.77152 R2 2.91115 -0.00007 -0.00060 0.00044 -0.00016 2.91099 R3 2.91869 -0.00001 0.00045 -0.00040 0.00004 2.91873 R4 2.07147 0.00000 -0.00001 -0.00005 -0.00006 2.07141 R5 2.77145 0.00000 0.00009 -0.00007 0.00002 2.77147 R6 2.77159 -0.00008 0.00012 -0.00025 -0.00013 2.77146 R7 2.91869 -0.00003 0.00032 -0.00023 0.00009 2.91877 R8 2.91140 -0.00004 -0.00054 0.00033 -0.00021 2.91119 R9 2.07142 0.00003 -0.00001 -0.00001 -0.00002 2.07140 R10 2.07302 0.00002 0.00004 -0.00001 0.00003 2.07305 R11 2.07210 -0.00001 0.00000 0.00000 0.00000 2.07211 R12 2.06824 0.00002 0.00001 -0.00002 0.00000 2.06824 R13 2.07272 0.00002 0.00002 0.00000 0.00002 2.07274 R14 2.07297 -0.00001 0.00002 -0.00001 0.00000 2.07298 R15 2.06839 -0.00002 0.00003 -0.00006 -0.00003 2.06836 R16 2.91897 -0.00001 0.00027 -0.00022 0.00005 2.91902 R17 2.91123 -0.00005 -0.00055 0.00037 -0.00018 2.91105 R18 2.07156 -0.00003 0.00000 -0.00010 -0.00010 2.07146 R19 2.06816 0.00004 -0.00002 0.00006 0.00004 2.06820 R20 2.07303 0.00001 0.00004 -0.00004 0.00000 2.07304 R21 2.07198 0.00000 0.00000 0.00003 0.00002 2.07200 R22 2.06837 -0.00001 0.00002 -0.00004 -0.00002 2.06835 R23 2.07279 0.00003 0.00002 0.00000 0.00002 2.07281 R24 2.07298 0.00000 0.00000 0.00002 0.00002 2.07300 R25 2.07301 -0.00002 -0.00003 0.00005 0.00002 2.07303 R26 2.06834 -0.00001 0.00002 -0.00005 -0.00003 2.06832 R27 2.07271 0.00000 -0.00001 0.00003 0.00002 2.07273 R28 2.07311 0.00002 0.00005 -0.00005 0.00000 2.07311 R29 2.07215 0.00001 -0.00001 0.00001 0.00000 2.07215 R30 2.06821 0.00001 -0.00007 0.00010 0.00004 2.06824 A1 1.94442 0.00006 0.00033 -0.00012 0.00021 1.94463 A2 2.01317 -0.00010 -0.00037 0.00009 -0.00028 2.01289 A3 1.84549 0.00003 -0.00009 0.00017 0.00007 1.84557 A4 1.92875 0.00005 0.00002 0.00025 0.00027 1.92902 A5 1.85800 -0.00002 0.00023 -0.00002 0.00021 1.85821 A6 1.86356 -0.00002 -0.00010 -0.00040 -0.00050 1.86306 A7 2.06877 0.00011 -0.00008 0.00017 0.00009 2.06886 A8 2.06813 -0.00007 0.00005 -0.00036 -0.00031 2.06783 A9 2.06905 -0.00006 -0.00012 -0.00009 -0.00021 2.06884 A10 2.01324 -0.00014 -0.00053 0.00013 -0.00041 2.01284 A11 1.94410 0.00008 0.00005 0.00014 0.00019 1.94429 A12 1.84545 0.00005 0.00039 -0.00019 0.00020 1.84565 A13 1.92895 0.00001 0.00024 -0.00035 -0.00012 1.92883 A14 1.86359 0.00003 -0.00047 0.00052 0.00005 1.86364 A15 1.85805 -0.00002 0.00039 -0.00024 0.00015 1.85820 A16 1.92771 0.00004 0.00003 0.00006 0.00009 1.92780 A17 1.94627 -0.00009 -0.00003 -0.00018 -0.00021 1.94605 A18 1.94488 0.00003 -0.00018 0.00033 0.00015 1.94503 A19 1.87181 0.00003 -0.00002 0.00003 0.00000 1.87181 A20 1.88513 -0.00001 0.00011 -0.00010 0.00001 1.88514 A21 1.88526 0.00001 0.00011 -0.00015 -0.00004 1.88522 A22 1.94735 -0.00002 0.00001 0.00001 0.00003 1.94738 A23 1.93585 -0.00001 0.00017 -0.00020 -0.00003 1.93582 A24 1.92679 0.00004 0.00005 -0.00006 -0.00001 1.92679 A25 1.87283 0.00002 0.00000 -0.00001 -0.00001 1.87281 A26 1.88314 -0.00001 -0.00018 0.00019 0.00001 1.88315 A27 1.89581 -0.00001 -0.00007 0.00008 0.00002 1.89583 A28 2.01300 -0.00013 -0.00032 -0.00024 -0.00056 2.01244 A29 1.94404 0.00007 0.00025 -0.00006 0.00019 1.94423 A30 1.84591 -0.00001 -0.00017 0.00006 -0.00011 1.84581 A31 1.92865 0.00006 0.00025 -0.00005 0.00020 1.92885 A32 1.86367 0.00004 -0.00028 0.00029 0.00002 1.86369 A33 1.85819 -0.00002 0.00026 0.00004 0.00030 1.85849 A34 1.94495 -0.00007 -0.00032 0.00027 -0.00004 1.94490 A35 1.92757 0.00002 0.00011 -0.00008 0.00002 1.92760 A36 1.94635 -0.00009 -0.00019 0.00005 -0.00014 1.94621 A37 1.88518 0.00004 0.00018 -0.00006 0.00012 1.88530 A38 1.88537 0.00006 0.00015 -0.00015 0.00000 1.88537 A39 1.87164 0.00004 0.00011 -0.00005 0.00006 1.87169 A40 1.92691 -0.00005 0.00006 -0.00027 -0.00021 1.92670 A41 1.94729 0.00006 0.00018 -0.00009 0.00009 1.94738 A42 1.93559 0.00002 0.00009 0.00008 0.00018 1.93577 A43 1.88294 -0.00002 -0.00014 0.00005 -0.00009 1.88285 A44 1.89607 0.00001 -0.00005 0.00007 0.00002 1.89609 A45 1.87298 -0.00002 -0.00016 0.00017 0.00001 1.87299 A46 1.93529 -0.00003 0.00000 0.00015 0.00015 1.93544 A47 1.92658 -0.00004 0.00020 -0.00041 -0.00021 1.92637 A48 1.94753 0.00003 0.00021 -0.00023 -0.00002 1.94750 A49 1.89611 0.00004 -0.00010 0.00017 0.00007 1.89619 A50 1.87283 0.00001 -0.00017 0.00026 0.00009 1.87293 A51 1.88345 0.00000 -0.00016 0.00008 -0.00008 1.88338 A52 1.92780 0.00000 0.00004 -0.00009 -0.00005 1.92775 A53 1.94641 0.00000 -0.00004 0.00008 0.00005 1.94646 A54 1.94485 -0.00003 -0.00012 0.00007 -0.00005 1.94480 A55 1.87132 0.00000 0.00001 -0.00001 -0.00001 1.87131 A56 1.88501 0.00002 0.00009 -0.00003 0.00006 1.88507 A57 1.88565 0.00002 0.00003 -0.00003 0.00000 1.88565 D1 -1.25379 -0.00007 -0.00087 0.00014 -0.00074 -1.25452 D2 2.30538 0.00000 -0.00046 0.00089 0.00042 2.30581 D3 0.96314 -0.00003 -0.00086 0.00046 -0.00040 0.96273 D4 -1.76088 0.00003 -0.00045 0.00121 0.00076 -1.76012 D5 3.01787 -0.00009 -0.00126 0.00013 -0.00113 3.01675 D6 0.29386 -0.00003 -0.00085 0.00088 0.00003 0.29389 D7 -3.05147 -0.00004 -0.00066 -0.00159 -0.00224 -3.05371 D8 -0.94929 -0.00005 -0.00065 -0.00154 -0.00219 -0.95149 D9 1.14499 -0.00005 -0.00058 -0.00187 -0.00244 1.14255 D10 0.96958 0.00000 -0.00045 -0.00182 -0.00226 0.96732 D11 3.07176 0.00000 -0.00044 -0.00178 -0.00221 3.06954 D12 -1.11715 -0.00001 -0.00036 -0.00210 -0.00246 -1.11961 D13 -1.04768 0.00001 -0.00047 -0.00146 -0.00193 -1.04961 D14 1.05450 0.00001 -0.00046 -0.00142 -0.00188 1.05262 D15 -3.13440 0.00000 -0.00039 -0.00174 -0.00213 -3.13653 D16 3.07146 -0.00002 -0.00063 0.00161 0.00097 3.07244 D17 -1.13261 -0.00002 -0.00062 0.00158 0.00096 -1.13165 D18 0.97616 -0.00003 -0.00069 0.00165 0.00097 0.97713 D19 -0.98690 0.00002 -0.00046 0.00174 0.00127 -0.98563 D20 1.09221 0.00002 -0.00045 0.00171 0.00126 1.09347 D21 -3.08220 0.00001 -0.00052 0.00179 0.00127 -3.08094 D22 1.02688 0.00001 -0.00024 0.00162 0.00138 1.02826 D23 3.10599 0.00001 -0.00022 0.00159 0.00137 3.10735 D24 -1.06842 0.00000 -0.00029 0.00166 0.00137 -1.06705 D25 -1.76064 0.00004 -0.00046 0.00169 0.00123 -1.75941 D26 2.30556 0.00007 -0.00038 0.00195 0.00157 2.30713 D27 0.29415 0.00003 -0.00109 0.00227 0.00119 0.29534 D28 0.96316 -0.00002 -0.00083 0.00087 0.00004 0.96320 D29 -1.25383 0.00001 -0.00075 0.00113 0.00038 -1.25345 D30 3.01795 -0.00004 -0.00145 0.00145 0.00000 3.01795 D31 0.96287 0.00000 -0.00005 -0.00098 -0.00103 0.96184 D32 -1.25344 -0.00004 -0.00035 -0.00066 -0.00101 -1.25445 D33 3.01794 -0.00004 -0.00069 -0.00071 -0.00140 3.01654 D34 -1.76108 0.00002 0.00035 -0.00029 0.00006 -1.76102 D35 2.30579 -0.00002 0.00005 0.00003 0.00008 2.30587 D36 0.29399 -0.00002 -0.00029 -0.00002 -0.00031 0.29368 D37 3.07515 0.00001 0.00017 0.00094 0.00111 3.07626 D38 -1.12847 0.00001 0.00014 0.00089 0.00103 -1.12743 D39 0.97974 -0.00001 0.00013 0.00081 0.00094 0.98068 D40 -0.98341 0.00002 0.00000 0.00092 0.00092 -0.98248 D41 1.09616 0.00002 -0.00003 0.00088 0.00085 1.09700 D42 -3.07882 -0.00001 -0.00004 0.00079 0.00075 -3.07807 D43 1.03055 0.00002 0.00032 0.00075 0.00107 1.03162 D44 3.11012 0.00001 0.00029 0.00070 0.00099 3.11111 D45 -1.06486 -0.00001 0.00028 0.00062 0.00090 -1.06397 D46 1.14350 -0.00007 -0.00188 0.00115 -0.00073 1.14277 D47 -3.05271 -0.00007 -0.00176 0.00101 -0.00075 -3.05346 D48 -0.95041 -0.00007 -0.00170 0.00094 -0.00075 -0.95116 D49 -1.11864 0.00004 -0.00140 0.00116 -0.00024 -1.11888 D50 0.96834 0.00004 -0.00128 0.00102 -0.00026 0.96807 D51 3.07063 0.00004 -0.00121 0.00095 -0.00026 3.07037 D52 -3.13607 0.00002 -0.00118 0.00085 -0.00032 -3.13639 D53 -1.04909 0.00002 -0.00105 0.00071 -0.00034 -1.04943 D54 1.05321 0.00002 -0.00099 0.00065 -0.00034 1.05286 D55 0.97547 -0.00005 0.00028 -0.00023 0.00005 0.97552 D56 3.07090 -0.00003 0.00036 -0.00018 0.00018 3.07108 D57 -1.13297 -0.00002 0.00044 -0.00026 0.00018 -1.13280 D58 -3.08364 -0.00001 0.00058 -0.00055 0.00003 -3.08361 D59 -0.98822 0.00001 0.00067 -0.00050 0.00016 -0.98806 D60 1.09110 0.00002 0.00075 -0.00059 0.00016 1.09126 D61 -1.06962 0.00001 0.00086 -0.00037 0.00049 -1.06913 D62 1.02580 0.00003 0.00095 -0.00032 0.00063 1.02643 D63 3.10512 0.00004 0.00102 -0.00040 0.00062 3.10574 D64 -0.95769 -0.00002 0.00056 0.00029 0.00085 -0.95683 D65 1.13601 -0.00003 0.00055 0.00011 0.00066 1.13667 D66 -3.06022 -0.00001 0.00053 0.00032 0.00085 -3.05937 D67 3.06397 0.00006 0.00058 0.00070 0.00128 3.06526 D68 -1.12552 0.00004 0.00057 0.00053 0.00109 -1.12443 D69 0.96144 0.00006 0.00055 0.00073 0.00128 0.96272 D70 1.04653 -0.00001 0.00064 0.00036 0.00099 1.04752 D71 3.14022 -0.00003 0.00062 0.00018 0.00080 3.14102 D72 -1.05601 -0.00001 0.00060 0.00039 0.00099 -1.05502 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006115 0.001800 NO RMS Displacement 0.001331 0.001200 NO Predicted change in Energy=-1.001215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000678 -0.001899 0.000892 2 7 0 0.000292 0.000864 1.467515 3 6 0 1.288524 -0.001270 2.168493 4 6 0 1.740109 -1.372784 2.716808 5 1 0 2.738455 -1.296599 3.165062 6 1 0 1.060672 -1.737416 3.496390 7 1 0 1.781597 -2.126517 1.924334 8 6 0 1.324710 1.063484 3.281254 9 1 0 0.608363 0.836423 4.080229 10 1 0 2.319582 1.116447 3.740352 11 1 0 1.074354 2.048498 2.874983 12 1 0 2.033071 0.302404 1.423543 13 6 0 -1.179057 -0.518832 2.167482 14 6 0 -1.595248 -1.955772 1.782748 15 1 0 -0.771057 -2.662027 1.923167 16 1 0 -2.437274 -2.289488 2.401652 17 1 0 -1.917715 -2.014393 0.736422 18 6 0 -2.376392 0.442128 2.041111 19 1 0 -2.100387 1.442966 2.387704 20 1 0 -2.717051 0.527647 1.001982 21 1 0 -3.227442 0.087568 2.635561 22 1 0 -0.908966 -0.541223 3.229620 23 6 0 0.450506 1.358752 -0.564092 24 1 0 0.362674 1.376702 -1.657421 25 1 0 -0.163514 2.164874 -0.150463 26 1 0 1.497758 1.571824 -0.317260 27 6 0 0.795298 -1.151076 -0.657536 28 1 0 0.684686 -1.117700 -1.748478 29 1 0 1.866963 -1.076829 -0.437515 30 1 0 0.445236 -2.128693 -0.311729 31 1 0 -1.046405 -0.131027 -0.296551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466625 0.000000 3 C 2.521317 1.466601 0.000000 4 C 3.504446 2.544524 1.544548 0.000000 5 H 4.379913 3.473127 2.184794 1.097010 0.000000 6 H 4.044021 2.874431 2.197596 1.096512 1.766085 7 H 3.374211 2.812025 2.195316 1.094464 1.773062 8 C 3.694438 2.484531 1.540535 2.535065 2.753573 9 H 4.208688 2.809660 2.195241 2.832024 3.150334 10 H 4.539997 3.433573 2.187032 2.753126 2.515790 11 H 3.690164 2.706915 2.178657 3.489043 3.747406 12 H 2.499431 2.055493 1.096139 2.136497 2.467239 13 C 2.520537 1.466596 2.521275 3.090715 4.116672 14 C 3.088626 2.544316 3.504999 3.512399 4.596334 15 H 3.371497 2.809552 3.373675 2.932229 3.965271 16 H 4.115862 3.472758 4.378570 4.288379 5.325110 17 H 2.875998 2.876544 4.047649 4.208713 5.300325 18 C 3.163877 2.484422 3.693838 4.549291 5.517979 19 H 3.492704 2.709107 3.690337 4.773486 5.614614 20 H 2.944258 2.806809 4.205370 5.139897 6.145676 21 H 4.167762 3.433674 4.540924 5.178396 6.147212 22 H 3.397500 2.055632 2.499300 2.823485 3.725378 23 C 1.540430 2.484749 3.165274 4.459672 5.117831 24 H 2.186684 3.433580 4.170567 5.347044 6.003934 25 H 2.178251 2.706959 3.489722 4.935591 5.603207 26 H 2.195239 2.809936 2.949131 4.234975 4.679075 27 C 1.544525 2.544571 3.090594 3.511128 4.290605 28 H 2.184760 3.473066 4.117487 4.595407 5.328494 29 H 2.197883 2.876633 2.877967 3.170715 3.712999 30 H 2.195134 2.810462 3.374695 3.379369 4.247272 31 H 1.096143 2.055456 3.397819 4.288001 5.259895 6 7 8 9 10 6 H 0.000000 7 H 1.772708 0.000000 8 C 2.821531 3.496582 0.000000 9 H 2.677704 3.847516 1.096846 0.000000 10 H 3.128723 3.755551 1.096972 1.766975 0.000000 11 H 3.836597 4.339895 1.094526 1.771692 1.779937 12 H 3.066451 2.492728 2.128875 3.061528 2.472318 13 C 2.875296 3.377758 3.164342 2.947913 4.169956 14 C 3.168305 3.384122 4.459549 4.234463 5.347582 15 H 2.585569 2.608221 4.485094 4.335305 5.208750 16 H 3.706596 4.248913 5.115529 4.675986 6.001682 17 H 4.070003 3.886981 5.144202 5.068458 6.064688 18 C 4.322228 4.888809 3.952492 3.636239 5.039275 19 H 4.619124 5.293933 3.560018 3.251132 4.633832 20 H 5.061993 5.304070 4.670978 4.541952 5.763075 21 H 4.739146 5.522544 4.700150 4.166683 5.748794 22 H 2.319809 3.384680 2.750828 2.218948 3.665002 23 C 5.142575 4.484548 3.954504 4.676267 4.698978 24 H 6.061906 5.207193 5.041243 5.768266 5.747449 25 H 5.479602 5.148231 3.899302 4.501037 4.733224 26 H 5.068139 4.333940 3.638359 4.546399 4.164969 27 C 4.203489 2.930925 4.549574 5.141159 5.177501 28 H 5.294720 3.963644 5.519547 6.148028 6.147483 29 H 4.069655 2.586013 4.324837 5.065039 4.740242 30 H 3.877323 2.604966 4.886000 5.301681 5.519372 31 H 4.626733 4.112409 4.455304 4.778119 5.402096 11 12 13 14 15 11 H 0.000000 12 H 2.464683 0.000000 13 C 3.488497 3.397888 0.000000 14 C 4.934971 4.288717 1.544679 0.000000 15 H 5.147868 4.111035 2.195322 1.094442 0.000000 16 H 5.601223 5.259143 2.184758 1.097003 1.773136 17 H 5.480238 4.631241 2.197783 1.096457 1.772743 18 C 3.896590 4.454692 1.540463 2.535126 3.496683 19 H 3.268500 4.394993 2.178532 3.488920 4.339802 20 H 4.493983 4.774109 2.195207 2.834680 3.848311 21 H 4.733711 5.402605 2.186938 2.750743 3.755211 22 H 3.281156 3.553759 1.096170 2.136673 2.494724 23 C 3.562608 2.751559 3.693548 4.547399 4.883168 24 H 4.636862 3.665608 4.538708 5.174322 5.515187 25 H 3.270962 3.281963 3.688696 4.771467 5.288480 26 H 3.255289 2.219995 4.208340 5.140103 5.300238 27 C 4.774290 2.824107 3.504074 3.509591 3.375865 28 H 5.617210 3.727808 4.378005 4.286027 4.240886 29 H 4.622612 2.322372 4.046678 4.205831 3.878765 30 H 5.291489 3.382695 3.372902 2.929217 2.599726 31 H 4.393926 3.553838 2.497889 2.820357 3.377710 16 17 18 19 20 16 H 0.000000 17 H 1.765959 0.000000 18 C 2.755980 2.819059 0.000000 19 H 3.747653 3.835809 1.094524 0.000000 20 H 3.158101 2.677952 1.096883 1.771528 0.000000 21 H 2.515845 3.120954 1.096982 1.780110 1.767130 22 H 2.465297 3.066568 2.129055 2.462786 3.061704 23 C 5.517659 4.321795 3.952042 3.902210 3.629978 24 H 6.144651 4.736051 4.696280 4.736464 4.156684 25 H 5.614679 4.618448 3.559168 3.273365 3.244872 26 H 6.147088 5.063265 4.674095 4.503341 4.538207 27 C 4.593923 3.169996 4.458768 4.938374 4.231868 28 H 5.323843 3.708272 5.115100 5.605501 4.673758 29 H 5.296967 4.071970 5.143625 5.483711 5.065538 30 H 3.961964 2.587513 4.484034 5.150134 4.333825 31 H 3.724751 2.318034 2.749916 3.285355 2.216100 21 22 23 24 25 21 H 0.000000 22 H 2.474594 0.000000 23 C 5.037955 4.455370 0.000000 24 H 5.742864 5.401729 1.096998 0.000000 25 H 4.633010 4.393589 1.094506 1.780171 0.000000 26 H 5.766254 4.778875 1.096843 1.767066 1.771823 27 C 5.344265 4.287939 2.535124 2.752562 3.488836 28 H 5.998101 5.258661 2.755072 2.516749 3.748118 29 H 6.062390 4.630392 2.820359 3.125839 3.835867 30 H 5.204507 4.110363 3.496568 3.755729 4.339505 31 H 3.660873 3.552610 2.128793 2.471986 2.464143 26 27 28 29 30 26 H 0.000000 27 C 2.832565 0.000000 28 H 3.153254 1.097043 0.000000 29 H 2.676963 1.096534 1.765807 0.000000 30 H 3.847292 1.094468 1.773046 1.773005 0.000000 31 H 3.061519 2.136043 2.465419 3.066288 2.493169 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145215 -0.897653 0.053409 2 7 0 -0.000591 0.000121 0.232632 3 6 0 -1.351029 -0.542962 0.052930 4 6 0 -2.014698 -0.227456 -1.305609 5 1 0 -2.989656 -0.724704 -1.380667 6 1 0 -2.188141 0.848317 -1.427953 7 1 0 -1.395971 -0.567806 -2.141785 8 6 0 -2.278891 -0.137873 1.214060 9 1 0 -2.449118 0.945476 1.235231 10 1 0 -3.259374 -0.620426 1.118448 11 1 0 -1.838598 -0.427968 2.173213 12 1 0 -1.243168 -1.632442 0.106968 13 6 0 0.204928 1.440929 0.051695 14 6 0 0.813283 1.855683 -1.306213 15 1 0 0.213728 1.484432 -2.143178 16 1 0 0.865667 2.948614 -1.384785 17 1 0 1.833763 1.472166 -1.423489 18 6 0 1.017466 2.043004 1.213725 19 1 0 0.540956 1.812750 2.171797 20 1 0 2.038807 1.643922 1.241072 21 1 0 1.095282 3.132650 1.113791 22 1 0 -0.792541 1.892628 0.102807 23 6 0 1.260534 -1.901555 1.216081 24 1 0 2.168943 -2.508955 1.119839 25 1 0 1.292845 -1.373090 2.174008 26 1 0 0.407872 -2.591095 1.239854 27 6 0 1.203184 -1.632182 -1.304038 28 1 0 2.123405 -2.224526 -1.380372 29 1 0 0.360932 -2.324110 -1.423348 30 1 0 1.184053 -0.927421 -2.141180 31 1 0 2.034491 -0.258866 0.105080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634869 1.1626866 0.9334436 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.9104045441 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379170/Gau-3527.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991835 0.000355 0.000056 -0.127530 Ang= 14.65 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351291471 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144614 0.000008368 -0.000119583 2 7 -0.000058870 0.000069938 -0.000008424 3 6 -0.000054880 0.000139901 -0.000055313 4 6 -0.000017163 -0.000081153 0.000023972 5 1 -0.000016640 0.000001561 -0.000018740 6 1 0.000015762 -0.000035703 0.000020769 7 1 -0.000006884 0.000009454 -0.000017252 8 6 -0.000010403 -0.000009037 -0.000015839 9 1 0.000045824 -0.000020394 0.000021312 10 1 0.000005940 -0.000000134 0.000001111 11 1 -0.000018338 -0.000010381 -0.000012391 12 1 -0.000063122 -0.000026813 0.000057522 13 6 0.000091492 0.000078720 -0.000093752 14 6 -0.000001955 0.000110294 0.000157930 15 1 -0.000070908 -0.000070203 0.000022514 16 1 -0.000009987 -0.000021071 -0.000003112 17 1 0.000002377 -0.000048572 -0.000130551 18 6 0.000014160 0.000010320 0.000019721 19 1 0.000027004 0.000025473 0.000039921 20 1 0.000028105 -0.000027327 -0.000029763 21 1 0.000009714 0.000002989 0.000009735 22 1 -0.000059732 -0.000121257 0.000002778 23 6 0.000001285 -0.000011461 0.000061342 24 1 -0.000006948 0.000038301 0.000011969 25 1 0.000012760 0.000030880 -0.000008575 26 1 -0.000015712 -0.000021028 -0.000033029 27 6 0.000033624 0.000035828 0.000056448 28 1 -0.000014041 -0.000019275 0.000003396 29 1 0.000026130 -0.000003489 -0.000030400 30 1 0.000041453 -0.000005293 0.000023552 31 1 -0.000074661 -0.000029435 0.000042733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157930 RMS 0.000050187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160445 RMS 0.000042162 Search for a local minimum. Step number 6 out of a maximum of 169 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= 1.01D-06 DEPred=-1.00D-06 R=-1.01D+00 Trust test=-1.01D+00 RLast= 9.58D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00105 0.00240 0.00251 0.00264 0.00290 Eigenvalues --- 0.00472 0.00882 0.01031 0.01454 0.01721 Eigenvalues --- 0.03397 0.03557 0.03748 0.05001 0.05011 Eigenvalues --- 0.05158 0.05236 0.05340 0.05364 0.05381 Eigenvalues --- 0.05436 0.05464 0.05476 0.05480 0.05485 Eigenvalues --- 0.05504 0.05551 0.05603 0.05940 0.06099 Eigenvalues --- 0.06741 0.14050 0.15631 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16026 0.16086 0.16677 0.17082 0.17715 Eigenvalues --- 0.18193 0.19007 0.19255 0.20653 0.21408 Eigenvalues --- 0.23371 0.25220 0.27555 0.27981 0.28564 Eigenvalues --- 0.28669 0.29073 0.31697 0.33658 0.33998 Eigenvalues --- 0.34004 0.34005 0.34008 0.34017 0.34023 Eigenvalues --- 0.34029 0.34043 0.34054 0.34084 0.34101 Eigenvalues --- 0.34205 0.34255 0.34276 0.34291 0.34304 Eigenvalues --- 0.34325 0.34648 0.35016 0.35842 0.36606 Eigenvalues --- 0.37031 0.51166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.68414274D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00504 0.28803 0.12730 -0.39225 -0.02813 Iteration 1 RMS(Cart)= 0.00429062 RMS(Int)= 0.00000926 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77152 0.00000 -0.00003 0.00022 0.00019 2.77171 R2 2.91099 0.00001 0.00031 -0.00025 0.00006 2.91105 R3 2.91873 0.00002 -0.00026 0.00001 -0.00025 2.91848 R4 2.07141 0.00007 0.00000 -0.00017 -0.00017 2.07124 R5 2.77147 -0.00010 -0.00008 0.00001 -0.00007 2.77140 R6 2.77146 0.00000 -0.00003 -0.00031 -0.00035 2.77111 R7 2.91877 0.00008 -0.00016 0.00042 0.00026 2.91903 R8 2.91119 -0.00003 0.00028 -0.00054 -0.00026 2.91093 R9 2.07140 -0.00009 -0.00008 -0.00019 -0.00026 2.07114 R10 2.07305 -0.00002 -0.00004 0.00004 0.00000 2.07305 R11 2.07211 0.00001 -0.00002 0.00008 0.00006 2.07217 R12 2.06824 0.00000 -0.00003 -0.00009 -0.00012 2.06812 R13 2.07274 -0.00001 -0.00001 0.00002 0.00002 2.07275 R14 2.07298 0.00001 0.00002 0.00002 0.00004 2.07301 R15 2.06836 0.00000 -0.00004 -0.00010 -0.00014 2.06821 R16 2.91902 0.00004 -0.00004 0.00013 0.00009 2.91911 R17 2.91105 -0.00006 0.00023 -0.00040 -0.00017 2.91088 R18 2.07146 -0.00001 -0.00006 -0.00035 -0.00042 2.07104 R19 2.06820 0.00000 -0.00001 0.00006 0.00005 2.06825 R20 2.07304 0.00001 -0.00002 0.00001 -0.00002 2.07302 R21 2.07200 0.00012 0.00005 0.00021 0.00027 2.07227 R22 2.06835 0.00004 -0.00001 -0.00003 -0.00004 2.06831 R23 2.07281 0.00002 0.00001 0.00003 0.00004 2.07284 R24 2.07300 0.00000 0.00003 0.00008 0.00011 2.07311 R25 2.07303 -0.00001 0.00004 0.00011 0.00015 2.07317 R26 2.06832 0.00001 -0.00002 -0.00008 -0.00009 2.06822 R27 2.07273 -0.00003 0.00002 0.00004 0.00006 2.07279 R28 2.07311 0.00000 -0.00004 -0.00004 -0.00008 2.07304 R29 2.07215 0.00002 0.00002 0.00006 0.00008 2.07223 R30 2.06824 0.00000 0.00006 0.00005 0.00011 2.06835 A1 1.94463 0.00005 -0.00023 0.00029 0.00006 1.94468 A2 2.01289 -0.00005 0.00009 -0.00030 -0.00021 2.01268 A3 1.84557 -0.00005 0.00009 -0.00008 0.00001 1.84558 A4 1.92902 0.00000 -0.00001 0.00078 0.00077 1.92979 A5 1.85821 0.00000 0.00007 0.00040 0.00047 1.85868 A6 1.86306 0.00005 0.00000 -0.00115 -0.00115 1.86191 A7 2.06886 -0.00011 -0.00005 0.00038 0.00033 2.06919 A8 2.06783 0.00001 0.00007 -0.00052 -0.00045 2.06737 A9 2.06884 0.00009 0.00000 0.00020 0.00020 2.06904 A10 2.01284 -0.00004 0.00024 -0.00025 -0.00001 2.01282 A11 1.94429 0.00005 0.00014 0.00076 0.00090 1.94519 A12 1.84565 -0.00002 -0.00041 -0.00026 -0.00067 1.84498 A13 1.92883 0.00002 -0.00016 -0.00031 -0.00046 1.92837 A14 1.86364 0.00001 0.00021 0.00015 0.00035 1.86399 A15 1.85820 -0.00001 -0.00005 -0.00011 -0.00016 1.85805 A16 1.92780 -0.00002 -0.00009 0.00009 0.00001 1.92781 A17 1.94605 0.00007 0.00005 -0.00013 -0.00007 1.94598 A18 1.94503 -0.00004 0.00012 0.00044 0.00056 1.94560 A19 1.87181 -0.00002 0.00004 -0.00014 -0.00010 1.87171 A20 1.88514 0.00002 -0.00007 -0.00020 -0.00027 1.88488 A21 1.88522 -0.00001 -0.00007 -0.00010 -0.00016 1.88506 A22 1.94738 0.00002 -0.00006 0.00031 0.00025 1.94763 A23 1.93582 0.00000 -0.00004 -0.00022 -0.00026 1.93557 A24 1.92679 -0.00003 -0.00005 -0.00029 -0.00035 1.92644 A25 1.87281 -0.00002 -0.00005 -0.00015 -0.00020 1.87262 A26 1.88315 0.00001 0.00012 0.00026 0.00039 1.88353 A27 1.89583 0.00001 0.00008 0.00010 0.00019 1.89602 A28 2.01244 0.00016 0.00047 -0.00072 -0.00025 2.01220 A29 1.94423 -0.00016 -0.00015 -0.00011 -0.00026 1.94397 A30 1.84581 0.00005 0.00009 0.00054 0.00064 1.84644 A31 1.92885 0.00001 -0.00018 0.00021 0.00003 1.92888 A32 1.86369 -0.00010 -0.00005 -0.00045 -0.00050 1.86319 A33 1.85849 0.00003 -0.00023 0.00064 0.00042 1.85891 A34 1.94490 0.00010 0.00034 0.00052 0.00085 1.94576 A35 1.92760 0.00000 -0.00011 -0.00010 -0.00020 1.92739 A36 1.94621 0.00004 0.00025 -0.00007 0.00018 1.94639 A37 1.88530 -0.00007 -0.00025 -0.00017 -0.00041 1.88488 A38 1.88537 -0.00006 -0.00010 -0.00025 -0.00035 1.88502 A39 1.87169 -0.00001 -0.00017 0.00004 -0.00013 1.87157 A40 1.92670 -0.00002 -0.00013 -0.00070 -0.00083 1.92587 A41 1.94738 -0.00006 -0.00014 -0.00015 -0.00029 1.94709 A42 1.93577 0.00000 -0.00001 0.00052 0.00051 1.93628 A43 1.88285 0.00004 0.00013 0.00002 0.00016 1.88301 A44 1.89609 0.00001 0.00002 0.00009 0.00011 1.89620 A45 1.87299 0.00003 0.00014 0.00023 0.00037 1.87336 A46 1.93544 0.00003 0.00006 0.00070 0.00075 1.93620 A47 1.92637 0.00004 -0.00022 -0.00064 -0.00085 1.92552 A48 1.94750 -0.00001 -0.00017 -0.00025 -0.00042 1.94708 A49 1.89619 -0.00004 0.00007 0.00011 0.00018 1.89636 A50 1.87293 -0.00002 0.00014 0.00024 0.00038 1.87331 A51 1.88338 -0.00001 0.00014 -0.00015 -0.00001 1.88337 A52 1.92775 0.00001 -0.00001 -0.00022 -0.00022 1.92752 A53 1.94646 0.00003 -0.00005 0.00032 0.00027 1.94673 A54 1.94480 0.00002 0.00017 -0.00003 0.00013 1.94494 A55 1.87131 -0.00002 -0.00003 -0.00003 -0.00006 1.87126 A56 1.88507 -0.00001 -0.00003 0.00001 -0.00002 1.88505 A57 1.88565 -0.00003 -0.00005 -0.00006 -0.00011 1.88554 D1 -1.25452 -0.00004 -0.00078 -0.00160 -0.00238 -1.25691 D2 2.30581 -0.00006 -0.00084 -0.00180 -0.00263 2.30318 D3 0.96273 -0.00004 -0.00092 -0.00052 -0.00144 0.96130 D4 -1.76012 -0.00006 -0.00097 -0.00071 -0.00168 -1.76181 D5 3.01675 -0.00004 -0.00080 -0.00217 -0.00297 3.01377 D6 0.29389 -0.00006 -0.00085 -0.00237 -0.00322 0.29067 D7 -3.05371 0.00001 0.00062 -0.00298 -0.00236 -3.05607 D8 -0.95149 0.00001 0.00061 -0.00281 -0.00221 -0.95369 D9 1.14255 0.00002 0.00052 -0.00359 -0.00306 1.13948 D10 0.96732 0.00004 0.00069 -0.00344 -0.00275 0.96457 D11 3.06954 0.00004 0.00067 -0.00327 -0.00260 3.06694 D12 -1.11961 0.00005 0.00059 -0.00405 -0.00346 -1.12307 D13 -1.04961 -0.00002 0.00065 -0.00270 -0.00205 -1.05165 D14 1.05262 -0.00002 0.00064 -0.00253 -0.00190 1.05072 D15 -3.13653 -0.00001 0.00055 -0.00331 -0.00276 -3.13929 D16 3.07244 -0.00005 -0.00015 0.00217 0.00201 3.07445 D17 -1.13165 -0.00004 -0.00023 0.00220 0.00196 -1.12969 D18 0.97713 -0.00005 -0.00022 0.00232 0.00210 0.97923 D19 -0.98563 -0.00002 -0.00040 0.00300 0.00260 -0.98303 D20 1.09347 -0.00002 -0.00048 0.00303 0.00255 1.09601 D21 -3.08094 -0.00003 -0.00047 0.00315 0.00269 -3.07825 D22 1.02826 0.00001 -0.00032 0.00323 0.00291 1.03117 D23 3.10735 0.00001 -0.00040 0.00326 0.00286 3.11021 D24 -1.06705 0.00000 -0.00039 0.00338 0.00300 -1.06405 D25 -1.75941 0.00003 0.00184 0.00125 0.00310 -1.75632 D26 2.30713 0.00000 0.00174 0.00122 0.00295 2.31008 D27 0.29534 0.00000 0.00196 0.00111 0.00307 0.29841 D28 0.96320 0.00004 0.00191 0.00127 0.00319 0.96639 D29 -1.25345 0.00000 0.00181 0.00123 0.00304 -1.25041 D30 3.01795 0.00001 0.00203 0.00113 0.00316 3.02111 D31 0.96184 -0.00005 -0.00034 -0.00308 -0.00341 0.95843 D32 -1.25445 -0.00006 -0.00035 -0.00266 -0.00301 -1.25746 D33 3.01654 -0.00004 -0.00006 -0.00367 -0.00373 3.01281 D34 -1.76102 -0.00002 -0.00038 -0.00331 -0.00369 -1.76471 D35 2.30587 -0.00003 -0.00039 -0.00290 -0.00329 2.30258 D36 0.29368 -0.00002 -0.00010 -0.00391 -0.00401 0.28967 D37 3.07626 -0.00005 0.00083 0.00166 0.00249 3.07875 D38 -1.12743 -0.00004 0.00086 0.00146 0.00232 -1.12511 D39 0.98068 -0.00003 0.00089 0.00156 0.00245 0.98313 D40 -0.98248 0.00000 0.00108 0.00223 0.00332 -0.97917 D41 1.09700 0.00001 0.00111 0.00204 0.00315 1.10015 D42 -3.07807 0.00003 0.00114 0.00213 0.00328 -3.07479 D43 1.03162 0.00000 0.00106 0.00203 0.00309 1.03471 D44 3.11111 0.00001 0.00109 0.00183 0.00292 3.11403 D45 -1.06397 0.00002 0.00112 0.00193 0.00305 -1.06091 D46 1.14277 0.00003 0.00237 0.00193 0.00430 1.14707 D47 -3.05346 0.00002 0.00225 0.00180 0.00404 -3.04942 D48 -0.95116 0.00002 0.00229 0.00159 0.00388 -0.94728 D49 -1.11888 0.00002 0.00207 0.00190 0.00397 -1.11492 D50 0.96807 0.00001 0.00194 0.00177 0.00371 0.97179 D51 3.07037 0.00001 0.00199 0.00156 0.00355 3.07392 D52 -3.13639 0.00002 0.00193 0.00194 0.00387 -3.13252 D53 -1.04943 0.00001 0.00181 0.00181 0.00362 -1.04582 D54 1.05286 0.00001 0.00185 0.00160 0.00345 1.05632 D55 0.97552 0.00009 0.00140 0.00672 0.00812 0.98365 D56 3.07108 0.00007 0.00124 0.00679 0.00803 3.07911 D57 -1.13280 0.00007 0.00112 0.00673 0.00785 -1.12494 D58 -3.08361 0.00001 0.00143 0.00615 0.00758 -3.07603 D59 -0.98806 -0.00001 0.00127 0.00622 0.00749 -0.98057 D60 1.09126 0.00000 0.00115 0.00616 0.00731 1.09857 D61 -1.06913 0.00000 0.00104 0.00677 0.00781 -1.06132 D62 1.02643 -0.00002 0.00088 0.00684 0.00772 1.03414 D63 3.10574 -0.00002 0.00076 0.00678 0.00754 3.11328 D64 -0.95683 0.00003 -0.00096 0.00288 0.00193 -0.95491 D65 1.13667 0.00003 -0.00096 0.00234 0.00138 1.13805 D66 -3.05937 0.00004 -0.00089 0.00289 0.00200 -3.05737 D67 3.06526 -0.00007 -0.00132 0.00377 0.00244 3.06770 D68 -1.12443 -0.00006 -0.00133 0.00323 0.00190 -1.12253 D69 0.96272 -0.00006 -0.00125 0.00377 0.00252 0.96524 D70 1.04752 0.00002 -0.00105 0.00383 0.00279 1.05031 D71 3.14102 0.00003 -0.00106 0.00330 0.00224 -3.13992 D72 -1.05502 0.00003 -0.00098 0.00384 0.00286 -1.05215 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.014808 0.001800 NO RMS Displacement 0.004291 0.001200 NO Predicted change in Energy=-1.162352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000862 -0.003889 0.000780 2 7 0 0.000577 0.000617 1.467500 3 6 0 1.288594 -0.000396 2.168798 4 6 0 1.742391 -1.372108 2.715174 5 1 0 2.739425 -1.294381 3.166074 6 1 0 1.061996 -1.740118 3.492375 7 1 0 1.787926 -2.124319 1.921562 8 6 0 1.324040 1.062379 3.283282 9 1 0 0.611364 0.831115 4.084343 10 1 0 2.320238 1.118262 3.739195 11 1 0 1.068643 2.046936 2.879245 12 1 0 2.032199 0.305678 1.424095 13 6 0 -1.178877 -0.518282 2.167495 14 6 0 -1.597499 -1.953922 1.780368 15 1 0 -0.777287 -2.663728 1.926285 16 1 0 -2.444797 -2.284320 2.393817 17 1 0 -1.913405 -2.011898 0.731860 18 6 0 -2.374601 0.444800 2.043136 19 1 0 -2.095303 1.444866 2.389252 20 1 0 -2.716407 0.531007 1.004420 21 1 0 -3.225548 0.092358 2.639102 22 1 0 -0.908477 -0.543529 3.229262 23 6 0 0.447100 1.357258 -0.565947 24 1 0 0.361659 1.373581 -1.659568 25 1 0 -0.170894 2.161390 -0.154499 26 1 0 1.492963 1.574367 -0.316606 27 6 0 0.797350 -1.152543 -0.655992 28 1 0 0.688255 -1.119411 -1.747055 29 1 0 1.868711 -1.077579 -0.434532 30 1 0 0.447559 -2.130448 -0.310544 31 1 0 -1.045734 -0.136704 -0.296415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466727 0.000000 3 C 2.521620 1.466563 0.000000 4 C 3.503267 2.544598 1.544685 0.000000 5 H 4.379975 3.473250 2.184918 1.097009 0.000000 6 H 4.041254 2.873480 2.197688 1.096545 1.766047 7 H 3.373311 2.813564 2.195793 1.094402 1.772839 8 C 3.696289 2.485148 1.540397 2.534658 2.751613 9 H 4.212533 2.812590 2.195305 2.829848 3.144773 10 H 4.540317 3.433739 2.186740 2.753991 2.514962 11 H 3.692100 2.705774 2.178229 3.488655 3.746756 12 H 2.499597 2.054856 1.095999 2.136783 2.468775 13 C 2.520127 1.466411 2.521234 3.092375 4.117352 14 C 3.086151 2.544004 3.506662 3.516709 4.600444 15 H 3.374586 2.813235 3.379351 2.939287 3.972336 16 H 4.111963 3.472586 4.382368 4.297435 5.334090 17 H 2.868972 2.873101 4.045211 4.208053 5.299911 18 C 3.164707 2.483974 3.692288 4.549991 5.517155 19 H 3.492506 2.707064 3.686209 4.771735 5.610839 20 H 2.945669 2.806735 4.204545 5.140954 6.145803 21 H 4.168900 3.433504 4.539522 5.179852 6.146678 22 H 3.397236 2.055792 2.499340 2.824524 3.724911 23 C 1.540463 2.484907 3.167044 4.460154 5.119954 24 H 2.187316 3.434234 4.171739 5.346363 6.004882 25 H 2.177623 2.707254 3.493012 4.937741 5.607006 26 H 2.194992 2.808369 2.949386 4.235046 4.681073 27 C 1.544393 2.544375 3.090017 3.508001 4.289518 28 H 2.184450 3.472855 4.116613 4.592009 5.326983 29 H 2.197991 2.875788 2.876489 3.165968 3.710729 30 H 2.195157 2.811168 3.375144 3.377372 4.247179 31 H 1.096051 2.055485 3.397785 4.285969 5.258942 6 7 8 9 10 6 H 0.000000 7 H 1.772580 0.000000 8 C 2.822477 3.496358 0.000000 9 H 2.676702 3.846623 1.096855 0.000000 10 H 3.132799 3.755194 1.096991 1.766870 0.000000 11 H 3.836372 4.339803 1.094452 1.771888 1.780011 12 H 3.066653 2.492394 2.128536 3.061336 2.470415 13 C 2.875710 3.382567 3.163553 2.949601 4.170411 14 C 3.170110 3.392650 4.460069 4.236014 5.350139 15 H 2.586244 2.621317 4.487861 4.335839 5.213900 16 H 3.714914 4.261991 5.118171 4.680164 6.007759 17 H 4.067840 3.889458 5.142177 5.069155 6.063473 18 C 4.322541 4.893034 3.949597 3.637548 5.037031 19 H 4.618391 5.295024 3.554925 3.252087 4.628824 20 H 5.062041 5.308571 4.669131 4.544233 5.761220 21 H 4.740156 5.528421 4.696239 4.166098 5.746166 22 H 2.320306 3.388151 2.750635 2.220524 3.666904 23 C 5.142161 4.484071 3.958856 4.682842 4.701066 24 H 6.060372 5.205193 5.045274 5.774872 5.748727 25 H 5.481010 5.149204 3.906531 4.511025 4.738640 26 H 5.067532 4.333206 3.640035 4.549505 4.164365 27 C 4.198123 2.927350 4.549853 5.142011 5.176236 28 H 5.289290 3.959528 5.519847 6.149444 6.145688 29 H 4.063293 2.579413 4.324145 5.064017 4.737678 30 H 3.871962 2.603636 4.886507 5.302143 5.519188 31 H 4.622596 4.110920 4.457338 4.782645 5.402856 11 12 13 14 15 11 H 0.000000 12 H 2.465336 0.000000 13 C 3.484003 3.397435 0.000000 14 C 4.931806 4.290389 1.544725 0.000000 15 H 5.148393 4.118589 2.195996 1.094470 0.000000 16 H 5.598185 5.262314 2.184643 1.096994 1.772887 17 H 5.475218 4.627974 2.198060 1.096598 1.772653 18 C 3.888682 4.452242 1.540372 2.535113 3.496858 19 H 3.257781 4.389254 2.177833 3.488597 4.339591 20 H 4.487718 4.772438 2.194937 2.833536 3.849203 21 H 4.724205 5.400523 2.187271 2.752313 3.754744 22 H 3.277503 3.553500 1.095949 2.136178 2.492029 23 C 3.568098 2.752930 3.692310 4.544172 4.886581 24 H 4.642635 3.666074 4.538591 5.171435 5.518642 25 H 3.279200 3.284698 3.686234 4.765995 5.289531 26 H 3.258347 2.220447 4.205789 5.137809 5.305285 27 C 4.775790 2.824539 3.504260 3.509040 3.381023 28 H 5.618994 3.727365 4.378497 4.285300 4.245722 29 H 4.624264 2.322632 4.046128 4.205755 3.884666 30 H 5.292545 3.384489 3.374174 2.930075 2.605387 31 H 4.395872 3.553804 2.496834 2.814206 3.376138 16 17 18 19 20 16 H 0.000000 17 H 1.765982 0.000000 18 C 2.752453 2.822678 0.000000 19 H 3.745530 3.837871 1.094503 0.000000 20 H 3.151232 2.680573 1.096902 1.771628 0.000000 21 H 2.513630 3.128448 1.097041 1.780212 1.767433 22 H 2.467509 3.066432 2.129133 2.463308 3.061562 23 C 5.512201 4.313641 3.949923 3.899319 3.627192 24 H 6.138922 4.728246 4.696783 4.736527 4.157073 25 H 5.606147 4.608504 3.554238 3.269163 3.237419 26 H 6.143436 5.056078 4.669299 4.496008 4.533487 27 C 4.592795 3.164303 4.460725 4.938368 4.235304 28 H 5.321639 3.702727 5.117948 5.606491 4.678271 29 H 5.297370 4.066672 5.144140 5.481778 5.067686 30 H 3.962697 2.583566 4.487349 5.151496 4.338566 31 H 3.715774 2.307933 2.752732 3.288733 2.220172 21 22 23 24 25 21 H 0.000000 22 H 2.474158 0.000000 23 C 5.035936 4.455805 0.000000 24 H 5.743531 5.402705 1.097075 0.000000 25 H 4.627743 4.394366 1.094456 1.780306 0.000000 26 H 5.761675 4.777612 1.096876 1.767402 1.771805 27 C 5.347067 4.286718 2.535722 2.752870 3.488716 28 H 6.002050 5.257844 2.754461 2.515815 3.746735 29 H 6.063617 4.628323 2.822531 3.127316 3.837880 30 H 5.208934 4.109425 3.497044 3.755723 4.338975 31 H 3.663512 3.551725 2.129113 2.473844 2.463072 26 27 28 29 30 26 H 0.000000 27 C 2.834625 0.000000 28 H 3.154390 1.097003 0.000000 29 H 2.681028 1.096576 1.765769 0.000000 30 H 3.849488 1.094525 1.773046 1.773014 0.000000 31 H 3.061561 2.134990 2.465113 3.065666 2.491011 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139977 -0.903883 0.054793 2 7 0 -0.000785 0.000790 0.232322 3 6 0 -1.354497 -0.534876 0.055306 4 6 0 -2.015852 -0.222964 -1.305346 5 1 0 -2.994980 -0.712473 -1.376875 6 1 0 -2.180380 0.853411 -1.434800 7 1 0 -1.400640 -0.573902 -2.139656 8 6 0 -2.281050 -0.118291 1.213226 9 1 0 -2.448702 0.965599 1.226056 10 1 0 -3.262783 -0.599044 1.121214 11 1 0 -1.841253 -0.402392 2.174314 12 1 0 -1.252728 -1.624469 0.115663 13 6 0 0.213242 1.439650 0.047295 14 6 0 0.827686 1.846217 -1.310400 15 1 0 0.224509 1.482823 -2.148247 16 1 0 0.893934 2.938379 -1.389067 17 1 0 1.843483 1.449888 -1.427044 18 6 0 1.026369 2.040477 1.209439 19 1 0 0.546619 1.813718 2.166704 20 1 0 2.045718 1.636466 1.239370 21 1 0 1.109282 3.129668 1.108005 22 1 0 -0.781376 1.897563 0.093714 23 6 0 1.252717 -1.902936 1.221930 24 1 0 2.156354 -2.517585 1.125911 25 1 0 1.292158 -1.369283 2.176652 26 1 0 0.394797 -2.585713 1.252350 27 6 0 1.191482 -1.643898 -1.299782 28 1 0 2.107380 -2.243047 -1.374400 29 1 0 0.344260 -2.330327 -1.416008 30 1 0 1.176805 -0.942275 -2.139719 31 1 0 2.032603 -0.269512 0.100847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1638676 1.1622544 0.9334621 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.9137059999 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379170/Gau-3527.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001649 0.000128 0.002895 Ang= 0.38 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351295513 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146691 -0.000090617 -0.000101702 2 7 -0.000018296 0.000090947 0.000016917 3 6 -0.000046291 -0.000045082 -0.000108866 4 6 -0.000020907 -0.000061198 0.000053708 5 1 -0.000007551 0.000006143 -0.000015443 6 1 0.000017425 -0.000011299 0.000017467 7 1 -0.000048287 0.000000536 -0.000072296 8 6 -0.000057669 -0.000004086 -0.000006928 9 1 0.000014319 0.000005580 -0.000001903 10 1 -0.000015901 0.000001873 -0.000016349 11 1 -0.000012534 0.000056246 0.000010990 12 1 0.000061619 -0.000013315 0.000016322 13 6 -0.000011585 -0.000139241 -0.000199013 14 6 -0.000098490 0.000063190 0.000096643 15 1 0.000008359 -0.000008336 0.000018891 16 1 -0.000007940 -0.000029483 0.000012843 17 1 -0.000002173 -0.000018528 -0.000032574 18 6 0.000014321 0.000046420 0.000031945 19 1 -0.000023918 0.000056789 0.000031567 20 1 0.000010248 -0.000015068 -0.000014357 21 1 0.000040644 0.000001013 -0.000027592 22 1 -0.000013239 -0.000064285 0.000139614 23 6 0.000025346 -0.000079296 0.000140395 24 1 -0.000009350 0.000011037 0.000074320 25 1 0.000026628 0.000101152 -0.000029673 26 1 -0.000036701 -0.000007054 -0.000071392 27 6 0.000176102 0.000024479 0.000036418 28 1 -0.000019809 -0.000031906 -0.000025122 29 1 0.000000782 0.000005569 -0.000039993 30 1 0.000051163 0.000051103 0.000029306 31 1 -0.000143004 0.000096715 0.000035859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199013 RMS 0.000060205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188067 RMS 0.000053015 Search for a local minimum. Step number 7 out of a maximum of 169 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= -4.04D-06 DEPred=-1.16D-06 R= 3.48D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 8.4090D-02 9.9115D-02 Trust test= 3.48D+00 RLast= 3.30D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00214 0.00240 0.00246 0.00266 0.00284 Eigenvalues --- 0.00491 0.00820 0.00935 0.01462 0.01657 Eigenvalues --- 0.03385 0.03558 0.03911 0.04915 0.05066 Eigenvalues --- 0.05161 0.05329 0.05341 0.05396 0.05403 Eigenvalues --- 0.05439 0.05465 0.05478 0.05481 0.05491 Eigenvalues --- 0.05527 0.05552 0.05855 0.06012 0.06261 Eigenvalues --- 0.06789 0.14576 0.15810 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16086 0.16168 0.16605 0.17053 0.17808 Eigenvalues --- 0.18438 0.18874 0.19416 0.21140 0.21736 Eigenvalues --- 0.23616 0.25945 0.27283 0.28059 0.28527 Eigenvalues --- 0.28739 0.29074 0.31650 0.33983 0.33995 Eigenvalues --- 0.34005 0.34007 0.34012 0.34022 0.34026 Eigenvalues --- 0.34027 0.34049 0.34068 0.34090 0.34116 Eigenvalues --- 0.34184 0.34262 0.34277 0.34292 0.34301 Eigenvalues --- 0.34330 0.34744 0.35394 0.35774 0.36250 Eigenvalues --- 0.37371 0.49647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.01813444D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.42826 -0.05155 0.25516 0.19550 0.17263 Iteration 1 RMS(Cart)= 0.00303108 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77171 -0.00004 -0.00017 0.00005 -0.00012 2.77159 R2 2.91105 -0.00003 0.00017 -0.00022 -0.00005 2.91101 R3 2.91848 0.00008 0.00004 0.00013 0.00018 2.91865 R4 2.07124 0.00012 0.00022 -0.00003 0.00018 2.07142 R5 2.77140 -0.00016 -0.00001 -0.00005 -0.00005 2.77135 R6 2.77111 0.00014 0.00031 0.00005 0.00036 2.77147 R7 2.91903 0.00002 -0.00035 0.00015 -0.00020 2.91883 R8 2.91093 0.00003 0.00048 -0.00023 0.00025 2.91118 R9 2.07114 0.00003 0.00022 -0.00002 0.00021 2.07134 R10 2.07305 -0.00001 -0.00002 0.00001 -0.00001 2.07304 R11 2.07217 0.00000 -0.00005 0.00001 -0.00004 2.07213 R12 2.06812 0.00005 0.00010 -0.00001 0.00010 2.06822 R13 2.07275 -0.00002 -0.00003 0.00001 -0.00002 2.07274 R14 2.07301 -0.00002 -0.00004 0.00000 -0.00004 2.07298 R15 2.06821 0.00006 0.00012 0.00001 0.00012 2.06834 R16 2.91911 -0.00001 -0.00018 0.00011 -0.00007 2.91904 R17 2.91088 0.00002 0.00035 -0.00018 0.00018 2.91106 R18 2.07104 0.00014 0.00038 -0.00003 0.00036 2.07140 R19 2.06825 0.00002 -0.00005 0.00002 -0.00003 2.06822 R20 2.07302 0.00002 0.00001 0.00001 0.00003 2.07304 R21 2.07227 0.00003 -0.00018 0.00001 -0.00018 2.07209 R22 2.06831 0.00005 0.00005 0.00000 0.00005 2.06836 R23 2.07284 0.00001 -0.00003 0.00001 -0.00002 2.07283 R24 2.07311 -0.00005 -0.00010 0.00001 -0.00010 2.07301 R25 2.07317 -0.00007 -0.00014 0.00000 -0.00014 2.07303 R26 2.06822 0.00005 0.00008 0.00001 0.00009 2.06831 R27 2.07279 -0.00006 -0.00007 0.00000 -0.00007 2.07272 R28 2.07304 0.00003 0.00006 0.00001 0.00007 2.07311 R29 2.07223 -0.00001 -0.00005 0.00000 -0.00005 2.07218 R30 2.06835 -0.00005 -0.00010 -0.00002 -0.00012 2.06823 A1 1.94468 0.00003 -0.00016 -0.00007 -0.00024 1.94444 A2 2.01268 0.00000 0.00035 -0.00015 0.00020 2.01288 A3 1.84558 -0.00006 -0.00007 0.00004 -0.00003 1.84555 A4 1.92979 -0.00007 -0.00078 0.00009 -0.00069 1.92910 A5 1.85868 -0.00002 -0.00057 0.00018 -0.00039 1.85829 A6 1.86191 0.00012 0.00127 -0.00005 0.00121 1.86313 A7 2.06919 -0.00018 -0.00036 0.00002 -0.00034 2.06885 A8 2.06737 0.00019 0.00042 0.00020 0.00062 2.06799 A9 2.06904 -0.00001 -0.00009 -0.00005 -0.00014 2.06890 A10 2.01282 -0.00007 0.00021 -0.00025 -0.00005 2.01277 A11 1.94519 -0.00006 -0.00076 0.00008 -0.00068 1.94451 A12 1.84498 0.00005 0.00043 0.00007 0.00050 1.84547 A13 1.92837 0.00013 0.00033 0.00005 0.00038 1.92875 A14 1.86399 -0.00003 -0.00017 -0.00005 -0.00022 1.86377 A15 1.85805 -0.00002 -0.00001 0.00013 0.00012 1.85816 A16 1.92781 -0.00001 -0.00003 0.00002 -0.00001 1.92780 A17 1.94598 0.00005 0.00014 -0.00006 0.00008 1.94606 A18 1.94560 -0.00009 -0.00050 0.00002 -0.00048 1.94512 A19 1.87171 -0.00001 0.00011 -0.00002 0.00009 1.87181 A20 1.88488 0.00005 0.00018 0.00004 0.00022 1.88509 A21 1.88506 0.00002 0.00012 0.00000 0.00012 1.88517 A22 1.94763 0.00001 -0.00024 0.00008 -0.00016 1.94747 A23 1.93557 -0.00001 0.00015 -0.00002 0.00013 1.93569 A24 1.92644 0.00004 0.00031 -0.00002 0.00030 1.92674 A25 1.87262 0.00000 0.00017 -0.00003 0.00013 1.87275 A26 1.88353 -0.00002 -0.00024 -0.00001 -0.00025 1.88328 A27 1.89602 -0.00002 -0.00016 0.00000 -0.00016 1.89585 A28 2.01220 0.00017 0.00071 -0.00009 0.00062 2.01282 A29 1.94397 -0.00013 -0.00004 0.00012 0.00008 1.94405 A30 1.84644 0.00001 -0.00041 -0.00005 -0.00046 1.84598 A31 1.92888 0.00000 -0.00017 0.00015 -0.00002 1.92886 A32 1.86319 -0.00009 0.00044 -0.00035 0.00009 1.86328 A33 1.85891 0.00003 -0.00063 0.00021 -0.00042 1.85849 A34 1.94576 -0.00003 -0.00060 -0.00002 -0.00062 1.94514 A35 1.92739 0.00002 0.00018 0.00000 0.00018 1.92757 A36 1.94639 0.00003 -0.00012 0.00008 -0.00004 1.94635 A37 1.88488 -0.00002 0.00021 -0.00002 0.00019 1.88507 A38 1.88502 0.00000 0.00026 -0.00001 0.00025 1.88527 A39 1.87157 -0.00001 0.00011 -0.00003 0.00008 1.87165 A40 1.92587 0.00006 0.00068 -0.00006 0.00062 1.92650 A41 1.94709 -0.00004 0.00016 -0.00003 0.00012 1.94722 A42 1.93628 -0.00003 -0.00051 0.00012 -0.00038 1.93589 A43 1.88301 0.00000 -0.00005 -0.00002 -0.00006 1.88294 A44 1.89620 -0.00002 -0.00008 -0.00001 -0.00008 1.89612 A45 1.87336 0.00002 -0.00023 -0.00001 -0.00023 1.87313 A46 1.93620 -0.00004 -0.00075 0.00013 -0.00062 1.93557 A47 1.92552 0.00014 0.00073 -0.00001 0.00072 1.92624 A48 1.94708 0.00003 0.00036 -0.00004 0.00032 1.94740 A49 1.89636 -0.00006 -0.00016 -0.00002 -0.00018 1.89619 A50 1.87331 -0.00002 -0.00030 0.00000 -0.00030 1.87300 A51 1.88337 -0.00005 0.00011 -0.00007 0.00004 1.88341 A52 1.92752 0.00003 0.00024 -0.00002 0.00021 1.92774 A53 1.94673 0.00002 -0.00025 0.00006 -0.00019 1.94654 A54 1.94494 -0.00002 -0.00008 -0.00003 -0.00011 1.94483 A55 1.87126 -0.00002 0.00003 0.00000 0.00003 1.87128 A56 1.88505 0.00000 0.00000 0.00003 0.00002 1.88507 A57 1.88554 -0.00001 0.00007 -0.00003 0.00004 1.88558 D1 -1.25691 -0.00003 0.00022 -0.00013 0.00009 -1.25681 D2 2.30318 -0.00003 0.00032 -0.00054 -0.00022 2.30296 D3 0.96130 -0.00010 -0.00071 -0.00020 -0.00091 0.96039 D4 -1.76181 -0.00011 -0.00061 -0.00061 -0.00122 -1.76303 D5 3.01377 0.00001 0.00101 -0.00032 0.00069 3.01446 D6 0.29067 0.00000 0.00111 -0.00073 0.00038 0.29105 D7 -3.05607 0.00002 0.00288 -0.00031 0.00257 -3.05350 D8 -0.95369 0.00001 0.00267 -0.00025 0.00242 -0.95127 D9 1.13948 0.00006 0.00353 -0.00037 0.00316 1.14264 D10 0.96457 0.00005 0.00318 -0.00011 0.00306 0.96763 D11 3.06694 0.00004 0.00296 -0.00006 0.00291 3.06985 D12 -1.12307 0.00009 0.00382 -0.00017 0.00365 -1.11942 D13 -1.05165 -0.00005 0.00239 -0.00020 0.00219 -1.04946 D14 1.05072 -0.00005 0.00218 -0.00014 0.00204 1.05276 D15 -3.13929 -0.00001 0.00304 -0.00026 0.00278 -3.13651 D16 3.07445 -0.00002 -0.00316 -0.00014 -0.00330 3.07115 D17 -1.12969 -0.00001 -0.00312 -0.00012 -0.00324 -1.13293 D18 0.97923 -0.00003 -0.00326 -0.00014 -0.00340 0.97583 D19 -0.98303 -0.00004 -0.00378 -0.00029 -0.00407 -0.98710 D20 1.09601 -0.00003 -0.00374 -0.00028 -0.00402 1.09200 D21 -3.07825 -0.00004 -0.00388 -0.00029 -0.00417 -3.08242 D22 1.03117 -0.00003 -0.00414 -0.00007 -0.00421 1.02696 D23 3.11021 -0.00002 -0.00411 -0.00005 -0.00416 3.10606 D24 -1.06405 -0.00003 -0.00425 -0.00006 -0.00431 -1.06836 D25 -1.75632 0.00000 -0.00238 -0.00015 -0.00253 -1.75885 D26 2.31008 -0.00007 -0.00234 -0.00008 -0.00242 2.30766 D27 0.29841 -0.00004 -0.00218 -0.00031 -0.00250 0.29591 D28 0.96639 0.00005 -0.00235 0.00032 -0.00204 0.96435 D29 -1.25041 -0.00002 -0.00231 0.00039 -0.00192 -1.25233 D30 3.02111 0.00001 -0.00216 0.00016 -0.00200 3.01911 D31 0.95843 -0.00001 0.00207 0.00059 0.00266 0.96109 D32 -1.25746 -0.00004 0.00174 0.00034 0.00209 -1.25537 D33 3.01281 -0.00002 0.00274 0.00007 0.00281 3.01562 D34 -1.76471 0.00002 0.00224 0.00016 0.00240 -1.76232 D35 2.30258 -0.00001 0.00191 -0.00008 0.00182 2.30441 D36 0.28967 0.00002 0.00290 -0.00036 0.00254 0.29221 D37 3.07875 -0.00001 -0.00204 -0.00017 -0.00222 3.07653 D38 -1.12511 0.00000 -0.00183 -0.00022 -0.00205 -1.12716 D39 0.98313 0.00000 -0.00193 -0.00025 -0.00217 0.98095 D40 -0.97917 -0.00004 -0.00264 -0.00023 -0.00287 -0.98203 D41 1.10015 -0.00002 -0.00242 -0.00027 -0.00270 1.09746 D42 -3.07479 -0.00003 -0.00252 -0.00030 -0.00282 -3.07761 D43 1.03471 -0.00002 -0.00258 -0.00008 -0.00266 1.03205 D44 3.11403 0.00000 -0.00237 -0.00012 -0.00249 3.11154 D45 -1.06091 -0.00001 -0.00246 -0.00015 -0.00261 -1.06353 D46 1.14707 -0.00001 -0.00239 -0.00023 -0.00262 1.14445 D47 -3.04942 -0.00001 -0.00224 -0.00023 -0.00247 -3.05188 D48 -0.94728 -0.00001 -0.00214 -0.00026 -0.00239 -0.94968 D49 -1.11492 0.00002 -0.00232 0.00000 -0.00231 -1.11723 D50 0.97179 0.00002 -0.00217 0.00000 -0.00216 0.96962 D51 3.07392 0.00002 -0.00207 -0.00002 -0.00209 3.07183 D52 -3.13252 0.00001 -0.00227 -0.00003 -0.00231 -3.13483 D53 -1.04582 0.00001 -0.00212 -0.00003 -0.00216 -1.04797 D54 1.05632 0.00000 -0.00202 -0.00006 -0.00208 1.05423 D55 0.98365 0.00004 -0.00519 0.00007 -0.00512 0.97853 D56 3.07911 0.00002 -0.00520 0.00003 -0.00517 3.07394 D57 -1.12494 0.00004 -0.00502 0.00005 -0.00497 -1.12992 D58 -3.07603 0.00000 -0.00480 0.00030 -0.00450 -3.08053 D59 -0.98057 -0.00002 -0.00481 0.00025 -0.00456 -0.98513 D60 1.09857 0.00000 -0.00463 0.00027 -0.00436 1.09420 D61 -1.06132 -0.00001 -0.00539 0.00042 -0.00496 -1.06628 D62 1.03414 -0.00004 -0.00540 0.00038 -0.00502 1.02913 D63 3.11328 -0.00001 -0.00522 0.00040 -0.00482 3.10846 D64 -0.95491 0.00004 -0.00180 0.00030 -0.00149 -0.95640 D65 1.13805 0.00006 -0.00130 0.00022 -0.00108 1.13697 D66 -3.05737 0.00004 -0.00182 0.00027 -0.00155 -3.05892 D67 3.06770 -0.00008 -0.00258 0.00020 -0.00238 3.06532 D68 -1.12253 -0.00006 -0.00208 0.00012 -0.00196 -1.12449 D69 0.96524 -0.00008 -0.00260 0.00017 -0.00244 0.96281 D70 1.05031 0.00001 -0.00266 0.00042 -0.00224 1.04807 D71 -3.13992 0.00003 -0.00216 0.00034 -0.00182 3.14144 D72 -1.05215 0.00000 -0.00268 0.00039 -0.00230 -1.05445 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.011838 0.001800 NO RMS Displacement 0.003031 0.001200 NO Predicted change in Energy=-5.354945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001093 -0.003112 0.000574 2 7 0 0.000484 0.000100 1.467231 3 6 0 1.288560 -0.001819 2.168362 4 6 0 1.740366 -1.373382 2.716459 5 1 0 2.738508 -1.297018 3.165128 6 1 0 1.060734 -1.738470 3.495673 7 1 0 1.782437 -2.126922 1.923846 8 6 0 1.324630 1.062667 3.281378 9 1 0 0.609547 0.834516 4.081174 10 1 0 2.319983 1.116646 3.739313 11 1 0 1.072682 2.047464 2.875594 12 1 0 2.032972 0.302211 1.423467 13 6 0 -1.179161 -0.518677 2.167393 14 6 0 -1.597216 -1.955127 1.782810 15 1 0 -0.774874 -2.663064 1.925687 16 1 0 -2.441273 -2.286745 2.400081 17 1 0 -1.917453 -2.014093 0.735769 18 6 0 -2.375421 0.443703 2.041613 19 1 0 -2.097841 1.444152 2.388095 20 1 0 -2.716303 0.529592 1.002577 21 1 0 -3.226661 0.090280 2.636482 22 1 0 -0.908929 -0.541802 3.229446 23 6 0 0.447919 1.358500 -0.564504 24 1 0 0.360112 1.376314 -1.657838 25 1 0 -0.167970 2.163189 -0.150864 26 1 0 1.494659 1.573863 -0.317514 27 6 0 0.798489 -1.150600 -0.657351 28 1 0 0.686902 -1.118604 -1.748232 29 1 0 1.870140 -1.073113 -0.438305 30 1 0 0.451563 -2.128891 -0.310317 31 1 0 -1.045659 -0.134722 -0.296967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466661 0.000000 3 C 2.521285 1.466536 0.000000 4 C 3.504104 2.544447 1.544579 0.000000 5 H 4.379730 3.473060 2.184819 1.097006 0.000000 6 H 4.043516 2.874253 2.197638 1.096523 1.766087 7 H 3.373830 2.812130 2.195397 1.094453 1.773018 8 C 3.694768 2.484661 1.540531 2.535015 2.753303 9 H 4.209885 2.810677 2.195305 2.831256 3.148818 10 H 4.539744 3.433527 2.186935 2.753620 2.516073 11 H 3.690380 2.706436 2.178610 3.489028 3.747582 12 H 2.499276 2.055285 1.096108 2.136600 2.467528 13 C 2.520697 1.466600 2.521267 3.091218 4.116967 14 C 3.088903 2.544631 3.505962 3.514197 4.598088 15 H 3.373949 2.811371 3.376223 2.935138 3.968142 16 H 4.115552 3.473045 4.380209 4.291903 5.328695 17 H 2.874957 2.875846 4.047232 4.208715 5.300373 18 C 3.164381 2.484275 3.693144 4.549387 5.517669 19 H 3.492900 2.708550 3.688743 4.772646 5.613204 20 H 2.944830 2.806634 4.204804 5.140097 6.145575 21 H 4.168349 3.433619 4.540356 5.178808 6.147138 22 H 3.397638 2.055746 2.499288 2.823729 3.725358 23 C 1.540439 2.484632 3.166338 4.460753 5.119446 24 H 2.186788 3.433563 4.171459 5.347935 6.005371 25 H 2.178159 2.706578 3.491067 4.936661 5.605038 26 H 2.195169 2.809735 2.950395 4.236935 4.681657 27 C 1.544486 2.544558 3.089421 3.509895 4.289109 28 H 2.184715 3.473021 4.116906 4.594362 5.327478 29 H 2.197920 2.877233 2.877607 3.171678 3.713344 30 H 2.195111 2.809938 3.371772 3.375378 4.242740 31 H 1.096149 2.055478 3.397659 4.286835 5.258988 6 7 8 9 10 6 H 0.000000 7 H 1.772678 0.000000 8 C 2.821689 3.496564 0.000000 9 H 2.677058 3.847057 1.096845 0.000000 10 H 3.129976 3.755744 1.096972 1.766935 0.000000 11 H 3.836396 4.339940 1.094516 1.771768 1.779942 12 H 3.066539 2.492757 2.128820 3.061519 2.471603 13 C 2.875648 3.378879 3.163950 2.948417 4.170038 14 C 3.169470 3.386954 4.459817 4.234902 5.348658 15 H 2.586347 2.612908 4.486300 4.335414 5.210911 16 H 3.710119 4.253476 5.116372 4.677162 6.003846 17 H 4.069722 3.887601 5.143703 5.068732 6.064542 18 C 4.322422 4.889761 3.951014 3.636287 5.038041 19 H 4.618701 5.293831 3.557638 3.250865 4.631438 20 H 5.062178 5.305136 4.669716 4.542249 5.761817 21 H 4.739651 5.524028 4.698475 4.166235 5.747601 22 H 2.320014 3.385358 2.750601 2.219339 3.665555 23 C 5.143131 4.485643 3.955622 4.677928 4.699570 24 H 6.062295 5.208084 5.042274 5.769924 5.747849 25 H 5.479953 5.149133 3.901191 4.503338 4.734833 26 H 5.069540 4.336165 3.638992 4.547364 4.165100 27 C 4.202615 2.929836 4.548512 5.141013 5.175520 28 H 5.293630 3.962457 5.519205 6.148386 6.146255 29 H 4.071120 2.588043 4.323792 5.064962 4.738132 30 H 3.874154 2.600522 4.883499 5.300182 5.515796 31 H 4.625259 4.110839 4.456071 4.779880 5.402317 11 12 13 14 15 11 H 0.000000 12 H 2.465104 0.000000 13 C 3.486750 3.397805 0.000000 14 C 4.933890 4.289868 1.544689 0.000000 15 H 5.148288 4.114497 2.195511 1.094457 0.000000 16 H 5.599943 5.260735 2.184750 1.097008 1.773006 17 H 5.478687 4.630772 2.197929 1.096505 1.772726 18 C 3.893198 4.453769 1.540466 2.535147 3.496741 19 H 3.264025 4.392966 2.178389 3.488852 4.339733 20 H 4.490940 4.773308 2.195102 2.834599 3.848940 21 H 4.729915 5.401857 2.187037 2.750916 3.754650 22 H 3.279680 3.553689 1.096137 2.136348 2.493494 23 C 3.563604 2.753211 3.692484 4.546711 4.885617 24 H 4.637909 3.666961 4.537923 5.173750 5.517828 25 H 3.272928 3.284190 3.686358 4.768896 5.288962 26 H 3.255503 2.222138 4.207470 5.140508 5.304176 27 C 4.773311 2.822129 3.505654 3.512984 3.381584 28 H 5.617169 3.726969 4.378839 4.287800 4.244977 29 H 4.621241 2.320394 4.049110 4.211158 3.887480 30 H 5.289401 3.378923 3.375069 2.934087 2.605609 31 H 4.394821 3.553699 2.497662 2.818433 3.377282 16 17 18 19 20 16 H 0.000000 17 H 1.765973 0.000000 18 C 2.754665 2.820589 0.000000 19 H 3.746689 3.836949 1.094531 0.000000 20 H 3.156012 2.679492 1.096893 1.771603 0.000000 21 H 2.514551 3.123319 1.096989 1.780140 1.767232 22 H 2.465917 3.066461 2.129029 2.462802 3.061606 23 C 5.515795 4.319731 3.949676 3.899496 3.627000 24 H 6.142676 4.734081 4.694555 4.734523 4.154404 25 H 5.610449 4.614813 3.554776 3.269210 3.239300 26 H 6.146640 5.062148 4.671217 4.499245 4.534903 27 C 4.597257 3.172184 4.460932 4.939252 4.234639 28 H 5.325273 3.708751 5.116792 5.606400 4.676035 29 H 5.302604 4.075507 5.145436 5.483615 5.067570 30 H 3.967325 2.592241 4.487945 5.152428 4.338962 31 H 3.721963 2.314866 2.751691 3.287779 2.218373 21 22 23 24 25 21 H 0.000000 22 H 2.474472 0.000000 23 C 5.035596 4.454912 0.000000 24 H 5.741081 5.401406 1.096999 0.000000 25 H 4.628374 4.392323 1.094505 1.780172 0.000000 26 H 5.763504 4.778515 1.096837 1.767114 1.771839 27 C 5.347051 4.288719 2.535173 2.752897 3.488807 28 H 6.000258 5.258960 2.755789 2.517853 3.748674 29 H 6.065078 4.632269 2.819820 3.125243 3.835384 30 H 5.209383 4.110926 3.496644 3.756413 4.339493 31 H 3.662311 3.552464 2.128864 2.472123 2.464159 26 27 28 29 30 26 H 0.000000 27 C 2.832462 0.000000 28 H 3.154173 1.097040 0.000000 29 H 2.676203 1.096549 1.765794 0.000000 30 H 3.846880 1.094461 1.773039 1.772966 0.000000 31 H 3.061519 2.136064 2.464947 3.066339 2.493705 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194956 -0.830509 0.052251 2 7 0 -0.000261 0.000317 0.231915 3 6 0 -1.317486 -0.619547 0.054672 4 6 0 -1.999465 -0.344962 -1.303721 5 1 0 -2.944545 -0.897148 -1.376778 6 1 0 -2.234118 0.718943 -1.427841 7 1 0 -1.363257 -0.651016 -2.140022 8 6 0 -2.266081 -0.266426 1.216011 9 1 0 -2.499619 0.805107 1.234625 10 1 0 -3.216670 -0.805920 1.122872 11 1 0 -1.808380 -0.527761 2.175271 12 1 0 -1.147139 -1.700896 0.110507 13 6 0 0.121969 1.450413 0.049711 14 6 0 0.705109 1.898883 -1.308555 15 1 0 0.126148 1.495827 -2.145326 16 1 0 0.697012 2.993090 -1.386467 17 1 0 1.745118 1.572361 -1.427248 18 6 0 0.898588 2.099024 1.211262 19 1 0 0.436218 1.841966 2.169454 20 1 0 1.941240 1.759452 1.238500 21 1 0 0.913330 3.191314 1.110908 22 1 0 -0.899747 1.844157 0.100496 23 6 0 1.370690 -1.822330 1.217738 24 1 0 2.312389 -2.376678 1.121245 25 1 0 1.374631 -1.289663 2.173871 26 1 0 0.559195 -2.559719 1.245736 27 6 0 1.291643 -1.564786 -1.303081 28 1 0 2.244837 -2.102275 -1.380699 29 1 0 0.491153 -2.305426 -1.417488 30 1 0 1.228433 -0.865139 -2.142332 31 1 0 2.046055 -0.141355 0.099586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1633039 1.1626829 0.9333846 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8945848806 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379170/Gau-3527.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999499 -0.000959 -0.000666 -0.031621 Ang= -3.63 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351275057 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018844 -0.000018129 -0.000063638 2 7 0.000003043 0.000078079 -0.000071658 3 6 0.000034043 -0.000026600 0.000020467 4 6 -0.000031673 -0.000088259 0.000007169 5 1 -0.000013742 0.000022162 -0.000017664 6 1 0.000015653 0.000019479 -0.000047327 7 1 -0.000049884 -0.000011499 -0.000011787 8 6 -0.000007214 -0.000007318 0.000005143 9 1 0.000031140 -0.000003868 0.000007286 10 1 -0.000000477 -0.000026317 0.000010822 11 1 -0.000019515 0.000003200 0.000008431 12 1 -0.000028627 0.000013949 0.000025046 13 6 -0.000008303 0.000079444 0.000010499 14 6 0.000049119 0.000077689 0.000005161 15 1 -0.000004289 -0.000030587 -0.000013228 16 1 -0.000009699 -0.000010802 -0.000000477 17 1 -0.000076530 -0.000092961 0.000005244 18 6 0.000020784 0.000007597 -0.000011532 19 1 -0.000023129 0.000019022 0.000034766 20 1 0.000016267 0.000004056 0.000015409 21 1 0.000009748 0.000003042 -0.000013102 22 1 0.000018990 0.000001123 0.000008811 23 6 0.000053111 0.000043638 0.000036490 24 1 -0.000002894 0.000015351 0.000015267 25 1 0.000014565 0.000026641 0.000002987 26 1 -0.000007187 -0.000047137 -0.000005648 27 6 0.000043742 0.000034320 0.000017423 28 1 -0.000014803 -0.000014538 0.000002760 29 1 -0.000034109 0.000000173 -0.000014466 30 1 0.000018805 -0.000065547 0.000024786 31 1 -0.000015776 -0.000005404 0.000006560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092961 RMS 0.000031649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171734 RMS 0.000035279 Search for a local minimum. Step number 8 out of a maximum of 169 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 8 DE= 2.05D-05 DEPred=-5.35D-07 R=-3.82D+01 Trust test=-3.82D+01 RLast= 2.52D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00092 0.00236 0.00247 0.00263 0.00288 Eigenvalues --- 0.00458 0.00825 0.00869 0.01441 0.02020 Eigenvalues --- 0.03144 0.03434 0.03699 0.04983 0.05059 Eigenvalues --- 0.05156 0.05271 0.05334 0.05374 0.05405 Eigenvalues --- 0.05452 0.05463 0.05472 0.05480 0.05487 Eigenvalues --- 0.05516 0.05556 0.05745 0.05946 0.06331 Eigenvalues --- 0.07071 0.14196 0.15496 0.15939 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16025 0.16126 0.16667 0.16799 0.18028 Eigenvalues --- 0.18625 0.18937 0.19852 0.21394 0.21773 Eigenvalues --- 0.23414 0.27329 0.27784 0.27971 0.28559 Eigenvalues --- 0.28936 0.29982 0.31573 0.33804 0.33993 Eigenvalues --- 0.34002 0.34005 0.34007 0.34015 0.34022 Eigenvalues --- 0.34029 0.34057 0.34066 0.34096 0.34142 Eigenvalues --- 0.34196 0.34254 0.34278 0.34291 0.34295 Eigenvalues --- 0.34339 0.34632 0.35446 0.35672 0.36609 Eigenvalues --- 0.39541 0.52136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.93641104D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.13347 0.23174 0.15242 0.26977 0.21259 Iteration 1 RMS(Cart)= 0.00047720 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77159 -0.00002 -0.00008 0.00007 -0.00001 2.77158 R2 2.91101 0.00003 0.00027 -0.00018 0.00010 2.91110 R3 2.91865 0.00003 -0.00016 0.00012 -0.00004 2.91861 R4 2.07142 0.00001 0.00005 -0.00003 0.00002 2.07144 R5 2.77135 -0.00006 0.00002 -0.00005 -0.00002 2.77133 R6 2.77147 0.00002 -0.00002 0.00000 -0.00001 2.77146 R7 2.91883 -0.00002 -0.00021 0.00016 -0.00005 2.91878 R8 2.91118 0.00001 0.00030 -0.00021 0.00009 2.91127 R9 2.07134 -0.00003 0.00002 -0.00001 0.00001 2.07135 R10 2.07304 -0.00001 -0.00002 0.00002 0.00000 2.07304 R11 2.07213 -0.00005 -0.00002 0.00001 -0.00001 2.07211 R12 2.06822 0.00001 0.00001 -0.00001 0.00000 2.06822 R13 2.07274 -0.00001 -0.00001 0.00000 -0.00001 2.07273 R14 2.07298 0.00000 0.00000 -0.00001 -0.00001 2.07296 R15 2.06834 0.00001 0.00000 0.00001 0.00001 2.06834 R16 2.91904 0.00008 -0.00011 0.00009 -0.00003 2.91901 R17 2.91106 -0.00001 0.00024 -0.00015 0.00008 2.91114 R18 2.07140 0.00001 0.00005 -0.00003 0.00002 2.07142 R19 2.06822 0.00002 -0.00003 0.00004 0.00001 2.06824 R20 2.07304 0.00001 -0.00002 0.00002 0.00000 2.07305 R21 2.07209 0.00002 -0.00002 0.00003 0.00001 2.07210 R22 2.06836 0.00001 0.00000 0.00001 0.00001 2.06837 R23 2.07283 -0.00002 -0.00001 -0.00001 -0.00002 2.07281 R24 2.07301 -0.00001 -0.00001 0.00000 -0.00001 2.07300 R25 2.07303 -0.00001 0.00000 -0.00001 -0.00001 2.07302 R26 2.06831 0.00001 0.00000 0.00000 0.00000 2.06832 R27 2.07272 -0.00002 0.00000 -0.00002 -0.00002 2.07270 R28 2.07311 0.00000 -0.00001 0.00001 0.00000 2.07310 R29 2.07218 -0.00003 0.00000 -0.00001 -0.00001 2.07217 R30 2.06823 0.00006 0.00003 -0.00001 0.00002 2.06825 A1 1.94444 -0.00002 -0.00001 -0.00007 -0.00008 1.94437 A2 2.01288 -0.00003 0.00017 -0.00011 0.00005 2.01293 A3 1.84555 0.00000 -0.00001 0.00000 -0.00001 1.84554 A4 1.92910 0.00002 -0.00016 0.00013 -0.00003 1.92908 A5 1.85829 0.00002 -0.00017 0.00013 -0.00003 1.85825 A6 1.86313 0.00001 0.00017 -0.00007 0.00010 1.86323 A7 2.06885 -0.00004 -0.00008 0.00004 -0.00004 2.06881 A8 2.06799 0.00017 -0.00010 0.00012 0.00001 2.06801 A9 2.06890 -0.00015 0.00001 -0.00010 -0.00009 2.06880 A10 2.01277 -0.00009 0.00028 -0.00026 0.00002 2.01279 A11 1.94451 0.00005 -0.00013 0.00013 0.00000 1.94450 A12 1.84547 0.00001 -0.00010 0.00008 -0.00002 1.84546 A13 1.92875 0.00004 -0.00003 0.00002 -0.00001 1.92874 A14 1.86377 0.00002 0.00006 0.00004 0.00010 1.86387 A15 1.85816 -0.00001 -0.00010 0.00001 -0.00009 1.85807 A16 1.92780 -0.00004 -0.00005 0.00003 -0.00001 1.92779 A17 1.94606 -0.00001 0.00007 -0.00008 -0.00001 1.94605 A18 1.94512 -0.00001 -0.00005 0.00005 0.00000 1.94512 A19 1.87181 0.00003 0.00004 -0.00002 0.00002 1.87183 A20 1.88509 0.00004 -0.00002 0.00004 0.00002 1.88512 A21 1.88517 0.00000 0.00000 -0.00002 -0.00002 1.88515 A22 1.94747 0.00001 -0.00012 0.00015 0.00002 1.94749 A23 1.93569 -0.00001 0.00004 -0.00010 -0.00006 1.93563 A24 1.92674 0.00001 0.00004 -0.00002 0.00002 1.92676 A25 1.87275 -0.00002 0.00003 -0.00006 -0.00002 1.87273 A26 1.88328 -0.00001 0.00000 0.00002 0.00002 1.88330 A27 1.89585 0.00001 0.00001 0.00001 0.00002 1.89587 A28 2.01282 0.00003 0.00022 -0.00013 0.00009 2.01291 A29 1.94405 0.00003 -0.00010 0.00011 0.00000 1.94406 A30 1.84598 -0.00003 -0.00001 -0.00003 -0.00004 1.84594 A31 1.92886 -0.00002 -0.00018 0.00018 0.00000 1.92885 A32 1.86328 -0.00003 0.00035 -0.00036 -0.00002 1.86326 A33 1.85849 0.00001 -0.00029 0.00024 -0.00005 1.85844 A34 1.94514 0.00001 0.00002 0.00000 0.00002 1.94516 A35 1.92757 -0.00002 -0.00001 -0.00002 -0.00003 1.92754 A36 1.94635 0.00016 -0.00001 0.00014 0.00014 1.94649 A37 1.88507 -0.00002 0.00000 -0.00005 -0.00005 1.88502 A38 1.88527 -0.00006 0.00002 -0.00006 -0.00003 1.88523 A39 1.87165 -0.00008 -0.00002 -0.00003 -0.00005 1.87160 A40 1.92650 0.00004 0.00011 -0.00005 0.00006 1.92655 A41 1.94722 -0.00002 0.00002 -0.00006 -0.00003 1.94718 A42 1.93589 -0.00002 -0.00017 0.00012 -0.00005 1.93584 A43 1.88294 0.00000 0.00003 0.00000 0.00003 1.88297 A44 1.89612 -0.00002 0.00000 0.00000 -0.00001 1.89611 A45 1.87313 0.00001 0.00000 0.00000 0.00000 1.87313 A46 1.93557 0.00001 -0.00018 0.00017 -0.00001 1.93556 A47 1.92624 0.00004 0.00004 0.00000 0.00004 1.92628 A48 1.94740 -0.00006 0.00003 -0.00008 -0.00006 1.94735 A49 1.89619 -0.00002 0.00002 -0.00002 0.00000 1.89619 A50 1.87300 0.00001 0.00000 0.00000 0.00000 1.87301 A51 1.88341 0.00001 0.00010 -0.00007 0.00003 1.88344 A52 1.92774 0.00001 0.00004 -0.00003 0.00001 1.92775 A53 1.94654 -0.00002 -0.00010 0.00010 0.00000 1.94654 A54 1.94483 0.00004 0.00006 -0.00004 0.00003 1.94486 A55 1.87128 0.00000 0.00000 0.00000 0.00000 1.87128 A56 1.88507 -0.00002 -0.00003 0.00001 -0.00002 1.88505 A57 1.88558 -0.00002 0.00002 -0.00005 -0.00003 1.88555 D1 -1.25681 -0.00002 0.00021 -0.00020 0.00001 -1.25681 D2 2.30296 0.00005 0.00065 -0.00031 0.00034 2.30330 D3 0.96039 -0.00003 0.00012 -0.00017 -0.00005 0.96034 D4 -1.76303 0.00004 0.00056 -0.00028 0.00028 -1.76275 D5 3.01446 -0.00003 0.00041 -0.00032 0.00009 3.01456 D6 0.29105 0.00003 0.00086 -0.00043 0.00042 0.29147 D7 -3.05350 -0.00001 0.00072 -0.00024 0.00048 -3.05302 D8 -0.95127 0.00000 0.00065 -0.00016 0.00049 -0.95078 D9 1.14264 0.00000 0.00082 -0.00030 0.00052 1.14316 D10 0.96763 0.00002 0.00063 -0.00014 0.00049 0.96812 D11 3.06985 0.00004 0.00056 -0.00006 0.00051 3.07036 D12 -1.11942 0.00004 0.00073 -0.00020 0.00053 -1.11889 D13 -1.04946 -0.00001 0.00061 -0.00020 0.00041 -1.04906 D14 1.05276 0.00000 0.00054 -0.00012 0.00042 1.05318 D15 -3.13651 0.00001 0.00071 -0.00026 0.00045 -3.13606 D16 3.07115 0.00000 -0.00019 -0.00045 -0.00065 3.07050 D17 -1.13293 0.00000 -0.00023 -0.00040 -0.00064 -1.13357 D18 0.97583 -0.00001 -0.00023 -0.00042 -0.00065 0.97518 D19 -0.98710 -0.00003 -0.00021 -0.00053 -0.00073 -0.98783 D20 1.09200 -0.00004 -0.00024 -0.00048 -0.00072 1.09128 D21 -3.08242 -0.00005 -0.00024 -0.00049 -0.00073 -3.08316 D22 1.02696 0.00001 -0.00039 -0.00034 -0.00073 1.02622 D23 3.10606 0.00000 -0.00043 -0.00029 -0.00072 3.10534 D24 -1.06836 0.00000 -0.00043 -0.00030 -0.00073 -1.06910 D25 -1.75885 0.00004 0.00043 -0.00005 0.00038 -1.75847 D26 2.30766 0.00003 0.00036 0.00003 0.00039 2.30805 D27 0.29591 0.00002 0.00060 -0.00009 0.00051 0.29642 D28 0.96435 0.00005 -0.00004 0.00011 0.00008 0.96442 D29 -1.25233 0.00004 -0.00011 0.00019 0.00008 -1.25225 D30 3.01911 0.00003 0.00013 0.00007 0.00020 3.01931 D31 0.96109 0.00002 -0.00021 0.00036 0.00015 0.96124 D32 -1.25537 -0.00001 -0.00006 0.00013 0.00007 -1.25530 D33 3.01562 -0.00002 0.00034 -0.00019 0.00015 3.01577 D34 -1.76232 0.00006 0.00025 0.00021 0.00047 -1.76185 D35 2.30441 0.00004 0.00041 -0.00001 0.00039 2.30480 D36 0.29221 0.00002 0.00080 -0.00033 0.00047 0.29268 D37 3.07653 -0.00002 0.00008 -0.00072 -0.00064 3.07589 D38 -1.12716 -0.00002 0.00015 -0.00078 -0.00063 -1.12779 D39 0.98095 -0.00003 0.00017 -0.00083 -0.00066 0.98029 D40 -0.98203 0.00000 0.00010 -0.00074 -0.00064 -0.98267 D41 1.09746 0.00000 0.00017 -0.00080 -0.00063 1.09683 D42 -3.07761 -0.00001 0.00018 -0.00085 -0.00066 -3.07828 D43 1.03205 0.00001 0.00000 -0.00070 -0.00070 1.03136 D44 3.11154 0.00001 0.00007 -0.00076 -0.00069 3.11086 D45 -1.06353 0.00000 0.00009 -0.00081 -0.00072 -1.06425 D46 1.14445 -0.00001 0.00042 -0.00014 0.00028 1.14473 D47 -3.05188 -0.00003 0.00041 -0.00019 0.00022 -3.05166 D48 -0.94968 -0.00001 0.00047 -0.00025 0.00022 -0.94946 D49 -1.11723 0.00004 0.00018 0.00008 0.00026 -1.11697 D50 0.96962 0.00003 0.00017 0.00004 0.00021 0.96984 D51 3.07183 0.00004 0.00023 -0.00003 0.00021 3.07204 D52 -3.13483 0.00001 0.00018 0.00002 0.00020 -3.13462 D53 -1.04797 -0.00001 0.00017 -0.00002 0.00015 -1.04782 D54 1.05423 0.00001 0.00023 -0.00008 0.00015 1.05438 D55 0.97853 -0.00002 -0.00071 -0.00008 -0.00080 0.97773 D56 3.07394 -0.00005 -0.00071 -0.00015 -0.00087 3.07307 D57 -1.12992 -0.00006 -0.00075 -0.00011 -0.00086 -1.13078 D58 -3.08053 0.00003 -0.00083 0.00011 -0.00072 -3.08126 D59 -0.98513 0.00000 -0.00083 0.00004 -0.00079 -0.98591 D60 1.09420 -0.00001 -0.00086 0.00008 -0.00079 1.09342 D61 -1.06628 0.00002 -0.00107 0.00028 -0.00079 -1.06707 D62 1.02913 -0.00001 -0.00106 0.00021 -0.00086 1.02827 D63 3.10846 -0.00002 -0.00110 0.00025 -0.00085 3.10761 D64 -0.95640 0.00000 -0.00082 0.00053 -0.00029 -0.95670 D65 1.13697 0.00002 -0.00069 0.00045 -0.00024 1.13673 D66 -3.05892 0.00001 -0.00078 0.00050 -0.00029 -3.05921 D67 3.06532 -0.00004 -0.00089 0.00048 -0.00042 3.06491 D68 -1.12449 -0.00003 -0.00076 0.00040 -0.00036 -1.12485 D69 0.96281 -0.00004 -0.00085 0.00044 -0.00041 0.96240 D70 1.04807 -0.00001 -0.00105 0.00069 -0.00037 1.04770 D71 3.14144 0.00001 -0.00092 0.00061 -0.00031 3.14113 D72 -1.05445 -0.00001 -0.00101 0.00065 -0.00036 -1.05481 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001798 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-4.559677D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4667 -DE/DX = 0.0 ! ! R2 R(1,23) 1.5404 -DE/DX = 0.0 ! ! R3 R(1,27) 1.5445 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4665 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.4666 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5446 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5405 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0961 -DE/DX = 0.0 ! ! R10 R(4,5) 1.097 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0965 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.0945 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0968 -DE/DX = 0.0 ! ! R14 R(8,10) 1.097 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0945 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5447 -DE/DX = 0.0001 ! ! R17 R(13,18) 1.5405 -DE/DX = 0.0 ! ! R18 R(13,22) 1.0961 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0945 -DE/DX = 0.0 ! ! R20 R(14,16) 1.097 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0965 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0945 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0969 -DE/DX = 0.0 ! ! R24 R(18,21) 1.097 -DE/DX = 0.0 ! ! R25 R(23,24) 1.097 -DE/DX = 0.0 ! ! R26 R(23,25) 1.0945 -DE/DX = 0.0 ! ! R27 R(23,26) 1.0968 -DE/DX = 0.0 ! ! R28 R(27,28) 1.097 -DE/DX = 0.0 ! ! R29 R(27,29) 1.0965 -DE/DX = 0.0 ! ! R30 R(27,30) 1.0945 -DE/DX = 0.0001 ! ! A1 A(2,1,23) 111.4084 -DE/DX = 0.0 ! ! A2 A(2,1,27) 115.3295 -DE/DX = 0.0 ! ! A3 A(2,1,31) 105.7421 -DE/DX = 0.0 ! ! A4 A(23,1,27) 110.5296 -DE/DX = 0.0 ! ! A5 A(23,1,31) 106.472 -DE/DX = 0.0 ! ! A6 A(27,1,31) 106.7494 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5364 -DE/DX = 0.0 ! ! A8 A(1,2,13) 118.4872 -DE/DX = 0.0002 ! ! A9 A(3,2,13) 118.539 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 115.3234 -DE/DX = -0.0001 ! ! A11 A(2,3,8) 111.4121 -DE/DX = 0.0 ! ! A12 A(2,3,12) 105.7379 -DE/DX = 0.0 ! ! A13 A(4,3,8) 110.5093 -DE/DX = 0.0 ! ! A14 A(4,3,12) 106.7859 -DE/DX = 0.0 ! ! A15 A(8,3,12) 106.4649 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.4548 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.5012 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.4471 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.2466 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.008 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0125 -DE/DX = 0.0 ! ! A22 A(3,8,9) 111.5818 -DE/DX = 0.0 ! ! A23 A(3,8,10) 110.907 -DE/DX = 0.0 ! ! A24 A(3,8,11) 110.3939 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.3008 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.9039 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.6243 -DE/DX = 0.0 ! ! A28 A(2,13,14) 115.326 -DE/DX = 0.0 ! ! A29 A(2,13,18) 111.386 -DE/DX = 0.0 ! ! A30 A(2,13,22) 105.7671 -DE/DX = 0.0 ! ! A31 A(14,13,18) 110.5155 -DE/DX = 0.0 ! ! A32 A(14,13,22) 106.7581 -DE/DX = 0.0 ! ! A33 A(18,13,22) 106.4834 -DE/DX = 0.0 ! ! A34 A(13,14,15) 111.4482 -DE/DX = 0.0 ! ! A35 A(13,14,16) 110.4417 -DE/DX = 0.0 ! ! A36 A(13,14,17) 111.5177 -DE/DX = 0.0002 ! ! A37 A(15,14,16) 108.0066 -DE/DX = 0.0 ! ! A38 A(15,14,17) 108.0178 -DE/DX = -0.0001 ! ! A39 A(16,14,17) 107.2377 -DE/DX = -0.0001 ! ! A40 A(13,18,19) 110.3801 -DE/DX = 0.0 ! ! A41 A(13,18,20) 111.5672 -DE/DX = 0.0 ! ! A42 A(13,18,21) 110.9186 -DE/DX = 0.0 ! ! A43 A(19,18,20) 107.8847 -DE/DX = 0.0 ! ! A44 A(19,18,21) 108.6396 -DE/DX = 0.0 ! ! A45 A(20,18,21) 107.3224 -DE/DX = 0.0 ! ! A46 A(1,23,24) 110.9001 -DE/DX = 0.0 ! ! A47 A(1,23,25) 110.3653 -DE/DX = 0.0 ! ! A48 A(1,23,26) 111.578 -DE/DX = -0.0001 ! ! A49 A(24,23,25) 108.6436 -DE/DX = 0.0 ! ! A50 A(24,23,26) 107.3153 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.9116 -DE/DX = 0.0 ! ! A52 A(1,27,28) 110.4511 -DE/DX = 0.0 ! ! A53 A(1,27,29) 111.5288 -DE/DX = 0.0 ! ! A54 A(1,27,30) 111.4305 -DE/DX = 0.0 ! ! A55 A(28,27,29) 107.2166 -DE/DX = 0.0 ! ! A56 A(28,27,30) 108.0068 -DE/DX = 0.0 ! ! A57 A(29,27,30) 108.0357 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) -72.0101 -DE/DX = 0.0 ! ! D2 D(23,1,2,13) 131.9496 -DE/DX = 0.0001 ! ! D3 D(27,1,2,3) 55.0262 -DE/DX = 0.0 ! ! D4 D(27,1,2,13) -101.014 -DE/DX = 0.0 ! ! D5 D(31,1,2,3) 172.7161 -DE/DX = 0.0 ! ! D6 D(31,1,2,13) 16.6758 -DE/DX = 0.0 ! ! D7 D(2,1,23,24) -174.9525 -DE/DX = 0.0 ! ! D8 D(2,1,23,25) -54.504 -DE/DX = 0.0 ! ! D9 D(2,1,23,26) 65.4685 -DE/DX = 0.0 ! ! D10 D(27,1,23,24) 55.441 -DE/DX = 0.0 ! ! D11 D(27,1,23,25) 175.8895 -DE/DX = 0.0 ! ! D12 D(27,1,23,26) -64.138 -DE/DX = 0.0 ! ! D13 D(31,1,23,24) -60.1297 -DE/DX = 0.0 ! ! D14 D(31,1,23,25) 60.3188 -DE/DX = 0.0 ! ! D15 D(31,1,23,26) -179.7087 -DE/DX = 0.0 ! ! D16 D(2,1,27,28) 175.9641 -DE/DX = 0.0 ! ! D17 D(2,1,27,29) -64.9122 -DE/DX = 0.0 ! ! D18 D(2,1,27,30) 55.911 -DE/DX = 0.0 ! ! D19 D(23,1,27,28) -56.5568 -DE/DX = 0.0 ! ! D20 D(23,1,27,29) 62.5669 -DE/DX = 0.0 ! ! D21 D(23,1,27,30) -176.6099 -DE/DX = 0.0 ! ! D22 D(31,1,27,28) 58.8403 -DE/DX = 0.0 ! ! D23 D(31,1,27,29) 177.964 -DE/DX = 0.0 ! ! D24 D(31,1,27,30) -61.2128 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -100.7746 -DE/DX = 0.0 ! ! D26 D(1,2,3,8) 132.2192 -DE/DX = 0.0 ! ! D27 D(1,2,3,12) 16.9544 -DE/DX = 0.0 ! ! D28 D(13,2,3,4) 55.2531 -DE/DX = 0.0001 ! ! D29 D(13,2,3,8) -71.753 -DE/DX = 0.0 ! ! D30 D(13,2,3,12) 172.9821 -DE/DX = 0.0 ! ! D31 D(1,2,13,14) 55.0663 -DE/DX = 0.0 ! ! D32 D(1,2,13,18) -71.9276 -DE/DX = 0.0 ! ! D33 D(1,2,13,22) 172.7821 -DE/DX = 0.0 ! ! D34 D(3,2,13,14) -100.9733 -DE/DX = 0.0001 ! ! D35 D(3,2,13,18) 132.0328 -DE/DX = 0.0 ! ! D36 D(3,2,13,22) 16.7425 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 176.2723 -DE/DX = 0.0 ! ! D38 D(2,3,4,6) -64.5816 -DE/DX = 0.0 ! ! D39 D(2,3,4,7) 56.2045 -DE/DX = 0.0 ! ! D40 D(8,3,4,5) -56.2664 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) 62.8796 -DE/DX = 0.0 ! ! D42 D(8,3,4,7) -176.3343 -DE/DX = 0.0 ! ! D43 D(12,3,4,5) 59.1323 -DE/DX = 0.0 ! ! D44 D(12,3,4,6) 178.2784 -DE/DX = 0.0 ! ! D45 D(12,3,4,7) -60.9356 -DE/DX = 0.0 ! ! D46 D(2,3,8,9) 65.5721 -DE/DX = 0.0 ! ! D47 D(2,3,8,10) -174.86 -DE/DX = 0.0 ! ! D48 D(2,3,8,11) -54.4124 -DE/DX = 0.0 ! ! D49 D(4,3,8,9) -64.0126 -DE/DX = 0.0 ! ! D50 D(4,3,8,10) 55.5554 -DE/DX = 0.0 ! ! D51 D(4,3,8,11) 176.0029 -DE/DX = 0.0 ! ! D52 D(12,3,8,9) -179.6123 -DE/DX = 0.0 ! ! D53 D(12,3,8,10) -60.0444 -DE/DX = 0.0 ! ! D54 D(12,3,8,11) 60.4032 -DE/DX = 0.0 ! ! D55 D(2,13,14,15) 56.0656 -DE/DX = 0.0 ! ! D56 D(2,13,14,16) 176.1237 -DE/DX = 0.0 ! ! D57 D(2,13,14,17) -64.7395 -DE/DX = -0.0001 ! ! D58 D(18,13,14,15) -176.5016 -DE/DX = 0.0 ! ! D59 D(18,13,14,16) -56.4436 -DE/DX = 0.0 ! ! D60 D(18,13,14,17) 62.6933 -DE/DX = 0.0 ! ! D61 D(22,13,14,15) -61.0934 -DE/DX = 0.0 ! ! D62 D(22,13,14,16) 58.9647 -DE/DX = 0.0 ! ! D63 D(22,13,14,17) 178.1015 -DE/DX = 0.0 ! ! D64 D(2,13,18,19) -54.7979 -DE/DX = 0.0 ! ! D65 D(2,13,18,20) 65.1436 -DE/DX = 0.0 ! ! D66 D(2,13,18,21) -175.2632 -DE/DX = 0.0 ! ! D67 D(14,13,18,19) 175.63 -DE/DX = 0.0 ! ! D68 D(14,13,18,20) -64.4285 -DE/DX = 0.0 ! ! D69 D(14,13,18,21) 55.1647 -DE/DX = 0.0 ! ! D70 D(22,13,18,19) 60.0498 -DE/DX = 0.0 ! ! D71 D(22,13,18,20) 179.9913 -DE/DX = 0.0 ! ! D72 D(22,13,18,21) -60.4155 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001093 -0.003112 0.000574 2 7 0 0.000484 0.000100 1.467231 3 6 0 1.288560 -0.001819 2.168362 4 6 0 1.740366 -1.373382 2.716459 5 1 0 2.738508 -1.297018 3.165128 6 1 0 1.060734 -1.738470 3.495673 7 1 0 1.782437 -2.126922 1.923846 8 6 0 1.324630 1.062667 3.281378 9 1 0 0.609547 0.834516 4.081174 10 1 0 2.319983 1.116646 3.739313 11 1 0 1.072682 2.047464 2.875594 12 1 0 2.032972 0.302211 1.423467 13 6 0 -1.179161 -0.518677 2.167393 14 6 0 -1.597216 -1.955127 1.782810 15 1 0 -0.774874 -2.663064 1.925687 16 1 0 -2.441273 -2.286745 2.400081 17 1 0 -1.917453 -2.014093 0.735769 18 6 0 -2.375421 0.443703 2.041613 19 1 0 -2.097841 1.444152 2.388095 20 1 0 -2.716303 0.529592 1.002577 21 1 0 -3.226661 0.090280 2.636482 22 1 0 -0.908929 -0.541802 3.229446 23 6 0 0.447919 1.358500 -0.564504 24 1 0 0.360112 1.376314 -1.657838 25 1 0 -0.167970 2.163189 -0.150864 26 1 0 1.494659 1.573863 -0.317514 27 6 0 0.798489 -1.150600 -0.657351 28 1 0 0.686902 -1.118604 -1.748232 29 1 0 1.870140 -1.073113 -0.438305 30 1 0 0.451563 -2.128891 -0.310317 31 1 0 -1.045659 -0.134722 -0.296967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466661 0.000000 3 C 2.521285 1.466536 0.000000 4 C 3.504104 2.544447 1.544579 0.000000 5 H 4.379730 3.473060 2.184819 1.097006 0.000000 6 H 4.043516 2.874253 2.197638 1.096523 1.766087 7 H 3.373830 2.812130 2.195397 1.094453 1.773018 8 C 3.694768 2.484661 1.540531 2.535015 2.753303 9 H 4.209885 2.810677 2.195305 2.831256 3.148818 10 H 4.539744 3.433527 2.186935 2.753620 2.516073 11 H 3.690380 2.706436 2.178610 3.489028 3.747582 12 H 2.499276 2.055285 1.096108 2.136600 2.467528 13 C 2.520697 1.466600 2.521267 3.091218 4.116967 14 C 3.088903 2.544631 3.505962 3.514197 4.598088 15 H 3.373949 2.811371 3.376223 2.935138 3.968142 16 H 4.115552 3.473045 4.380209 4.291903 5.328695 17 H 2.874957 2.875846 4.047232 4.208715 5.300373 18 C 3.164381 2.484275 3.693144 4.549387 5.517669 19 H 3.492900 2.708550 3.688743 4.772646 5.613204 20 H 2.944830 2.806634 4.204804 5.140097 6.145575 21 H 4.168349 3.433619 4.540356 5.178808 6.147138 22 H 3.397638 2.055746 2.499288 2.823729 3.725358 23 C 1.540439 2.484632 3.166338 4.460753 5.119446 24 H 2.186788 3.433563 4.171459 5.347935 6.005371 25 H 2.178159 2.706578 3.491067 4.936661 5.605038 26 H 2.195169 2.809735 2.950395 4.236935 4.681657 27 C 1.544486 2.544558 3.089421 3.509895 4.289109 28 H 2.184715 3.473021 4.116906 4.594362 5.327478 29 H 2.197920 2.877233 2.877607 3.171678 3.713344 30 H 2.195111 2.809938 3.371772 3.375378 4.242740 31 H 1.096149 2.055478 3.397659 4.286835 5.258988 6 7 8 9 10 6 H 0.000000 7 H 1.772678 0.000000 8 C 2.821689 3.496564 0.000000 9 H 2.677058 3.847057 1.096845 0.000000 10 H 3.129976 3.755744 1.096972 1.766935 0.000000 11 H 3.836396 4.339940 1.094516 1.771768 1.779942 12 H 3.066539 2.492757 2.128820 3.061519 2.471603 13 C 2.875648 3.378879 3.163950 2.948417 4.170038 14 C 3.169470 3.386954 4.459817 4.234902 5.348658 15 H 2.586347 2.612908 4.486300 4.335414 5.210911 16 H 3.710119 4.253476 5.116372 4.677162 6.003846 17 H 4.069722 3.887601 5.143703 5.068732 6.064542 18 C 4.322422 4.889761 3.951014 3.636287 5.038041 19 H 4.618701 5.293831 3.557638 3.250865 4.631438 20 H 5.062178 5.305136 4.669716 4.542249 5.761817 21 H 4.739651 5.524028 4.698475 4.166235 5.747601 22 H 2.320014 3.385358 2.750601 2.219339 3.665555 23 C 5.143131 4.485643 3.955622 4.677928 4.699570 24 H 6.062295 5.208084 5.042274 5.769924 5.747849 25 H 5.479953 5.149133 3.901191 4.503338 4.734833 26 H 5.069540 4.336165 3.638992 4.547364 4.165100 27 C 4.202615 2.929836 4.548512 5.141013 5.175520 28 H 5.293630 3.962457 5.519205 6.148386 6.146255 29 H 4.071120 2.588043 4.323792 5.064962 4.738132 30 H 3.874154 2.600522 4.883499 5.300182 5.515796 31 H 4.625259 4.110839 4.456071 4.779880 5.402317 11 12 13 14 15 11 H 0.000000 12 H 2.465104 0.000000 13 C 3.486750 3.397805 0.000000 14 C 4.933890 4.289868 1.544689 0.000000 15 H 5.148288 4.114497 2.195511 1.094457 0.000000 16 H 5.599943 5.260735 2.184750 1.097008 1.773006 17 H 5.478687 4.630772 2.197929 1.096505 1.772726 18 C 3.893198 4.453769 1.540466 2.535147 3.496741 19 H 3.264025 4.392966 2.178389 3.488852 4.339733 20 H 4.490940 4.773308 2.195102 2.834599 3.848940 21 H 4.729915 5.401857 2.187037 2.750916 3.754650 22 H 3.279680 3.553689 1.096137 2.136348 2.493494 23 C 3.563604 2.753211 3.692484 4.546711 4.885617 24 H 4.637909 3.666961 4.537923 5.173750 5.517828 25 H 3.272928 3.284190 3.686358 4.768896 5.288962 26 H 3.255503 2.222138 4.207470 5.140508 5.304176 27 C 4.773311 2.822129 3.505654 3.512984 3.381584 28 H 5.617169 3.726969 4.378839 4.287800 4.244977 29 H 4.621241 2.320394 4.049110 4.211158 3.887480 30 H 5.289401 3.378923 3.375069 2.934087 2.605609 31 H 4.394821 3.553699 2.497662 2.818433 3.377282 16 17 18 19 20 16 H 0.000000 17 H 1.765973 0.000000 18 C 2.754665 2.820589 0.000000 19 H 3.746689 3.836949 1.094531 0.000000 20 H 3.156012 2.679492 1.096893 1.771603 0.000000 21 H 2.514551 3.123319 1.096989 1.780140 1.767232 22 H 2.465917 3.066461 2.129029 2.462802 3.061606 23 C 5.515795 4.319731 3.949676 3.899496 3.627000 24 H 6.142676 4.734081 4.694555 4.734523 4.154404 25 H 5.610449 4.614813 3.554776 3.269210 3.239300 26 H 6.146640 5.062148 4.671217 4.499245 4.534903 27 C 4.597257 3.172184 4.460932 4.939252 4.234639 28 H 5.325273 3.708751 5.116792 5.606400 4.676035 29 H 5.302604 4.075507 5.145436 5.483615 5.067570 30 H 3.967325 2.592241 4.487945 5.152428 4.338962 31 H 3.721963 2.314866 2.751691 3.287779 2.218373 21 22 23 24 25 21 H 0.000000 22 H 2.474472 0.000000 23 C 5.035596 4.454912 0.000000 24 H 5.741081 5.401406 1.096999 0.000000 25 H 4.628374 4.392323 1.094505 1.780172 0.000000 26 H 5.763504 4.778515 1.096837 1.767114 1.771839 27 C 5.347051 4.288719 2.535173 2.752897 3.488807 28 H 6.000258 5.258960 2.755789 2.517853 3.748674 29 H 6.065078 4.632269 2.819820 3.125243 3.835384 30 H 5.209383 4.110926 3.496644 3.756413 4.339493 31 H 3.662311 3.552464 2.128864 2.472123 2.464159 26 27 28 29 30 26 H 0.000000 27 C 2.832462 0.000000 28 H 3.154173 1.097040 0.000000 29 H 2.676203 1.096549 1.765794 0.000000 30 H 3.846880 1.094461 1.773039 1.772966 0.000000 31 H 3.061519 2.136064 2.464947 3.066339 2.493705 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194956 -0.830509 0.052251 2 7 0 -0.000261 0.000317 0.231915 3 6 0 -1.317486 -0.619547 0.054672 4 6 0 -1.999465 -0.344962 -1.303721 5 1 0 -2.944545 -0.897148 -1.376778 6 1 0 -2.234118 0.718943 -1.427841 7 1 0 -1.363257 -0.651016 -2.140022 8 6 0 -2.266081 -0.266426 1.216011 9 1 0 -2.499619 0.805107 1.234625 10 1 0 -3.216670 -0.805920 1.122872 11 1 0 -1.808380 -0.527761 2.175271 12 1 0 -1.147139 -1.700896 0.110507 13 6 0 0.121969 1.450413 0.049711 14 6 0 0.705109 1.898883 -1.308555 15 1 0 0.126148 1.495827 -2.145326 16 1 0 0.697012 2.993090 -1.386467 17 1 0 1.745118 1.572361 -1.427248 18 6 0 0.898588 2.099024 1.211262 19 1 0 0.436218 1.841966 2.169454 20 1 0 1.941240 1.759452 1.238500 21 1 0 0.913330 3.191314 1.110908 22 1 0 -0.899747 1.844157 0.100496 23 6 0 1.370690 -1.822330 1.217738 24 1 0 2.312389 -2.376678 1.121245 25 1 0 1.374631 -1.289663 2.173871 26 1 0 0.559195 -2.559719 1.245736 27 6 0 1.291643 -1.564786 -1.303081 28 1 0 2.244837 -2.102275 -1.380699 29 1 0 0.491153 -2.305426 -1.417488 30 1 0 1.228433 -0.865139 -2.142332 31 1 0 2.046055 -0.141355 0.099586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1633039 1.1626829 0.9333846 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30158 -10.20837 -10.20836 -10.20834 -10.16673 Alpha occ. eigenvalues -- -10.16671 -10.16668 -10.16493 -10.16492 -10.16491 Alpha occ. eigenvalues -- -0.90585 -0.77557 -0.77554 -0.71215 -0.68264 Alpha occ. eigenvalues -- -0.67203 -0.67202 -0.59670 -0.59667 -0.51577 Alpha occ. eigenvalues -- -0.47623 -0.47620 -0.42904 -0.42403 -0.42208 Alpha occ. eigenvalues -- -0.42204 -0.39812 -0.39540 -0.39536 -0.37396 Alpha occ. eigenvalues -- -0.37396 -0.37283 -0.35827 -0.35825 -0.35036 Alpha occ. eigenvalues -- -0.33499 -0.32819 -0.32815 -0.30901 -0.30896 Alpha occ. eigenvalues -- -0.18184 Alpha virt. eigenvalues -- 0.07285 0.10058 0.10068 0.12013 0.13447 Alpha virt. eigenvalues -- 0.14227 0.14245 0.14254 0.16255 0.16265 Alpha virt. eigenvalues -- 0.17031 0.17447 0.17454 0.19428 0.20420 Alpha virt. eigenvalues -- 0.20432 0.20827 0.20844 0.21063 0.22641 Alpha virt. eigenvalues -- 0.22771 0.22810 0.24736 0.24763 0.25225 Alpha virt. eigenvalues -- 0.26007 0.26012 0.31230 0.33217 0.33246 Alpha virt. eigenvalues -- 0.47408 0.51183 0.51203 0.51505 0.51514 Alpha virt. eigenvalues -- 0.52460 0.55026 0.55044 0.56316 0.60896 Alpha virt. eigenvalues -- 0.61436 0.61449 0.64525 0.64668 0.64674 Alpha virt. eigenvalues -- 0.72015 0.72710 0.74319 0.74329 0.75638 Alpha virt. eigenvalues -- 0.75647 0.79309 0.79331 0.84290 0.85367 Alpha virt. eigenvalues -- 0.87162 0.87166 0.87972 0.88618 0.89837 Alpha virt. eigenvalues -- 0.90144 0.90169 0.91329 0.91573 0.91592 Alpha virt. eigenvalues -- 0.92743 0.92750 0.94034 0.94336 0.94350 Alpha virt. eigenvalues -- 0.97499 0.97510 0.98337 0.99873 1.00984 Alpha virt. eigenvalues -- 1.01027 1.05819 1.05856 1.09005 1.09625 Alpha virt. eigenvalues -- 1.09639 1.11000 1.24271 1.24290 1.37224 Alpha virt. eigenvalues -- 1.37274 1.43136 1.45463 1.45489 1.49297 Alpha virt. eigenvalues -- 1.56131 1.57770 1.64184 1.69737 1.69765 Alpha virt. eigenvalues -- 1.74923 1.74952 1.79904 1.82767 1.82805 Alpha virt. eigenvalues -- 1.87769 1.87820 1.89373 1.91192 1.95430 Alpha virt. eigenvalues -- 1.95460 1.98534 1.98561 2.04582 2.04615 Alpha virt. eigenvalues -- 2.06979 2.08153 2.10427 2.10478 2.12168 Alpha virt. eigenvalues -- 2.18404 2.18436 2.22545 2.23844 2.23885 Alpha virt. eigenvalues -- 2.26038 2.27286 2.27300 2.27881 2.31178 Alpha virt. eigenvalues -- 2.31200 2.41335 2.43580 2.43591 2.45530 Alpha virt. eigenvalues -- 2.46973 2.50670 2.50691 2.61782 2.61788 Alpha virt. eigenvalues -- 2.70900 2.76811 2.78368 2.78396 2.90516 Alpha virt. eigenvalues -- 2.90540 4.01212 4.19149 4.19156 4.29113 Alpha virt. eigenvalues -- 4.29774 4.29787 4.30898 4.58899 4.58908 Alpha virt. eigenvalues -- 4.59501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745252 0.336608 -0.036909 -0.001154 -0.000006 -0.000010 2 N 0.336608 6.884538 0.336922 -0.058050 0.004264 -0.004973 3 C -0.036909 0.336922 4.744915 0.359132 -0.024532 -0.030908 4 C -0.001154 -0.058050 0.359132 5.191364 0.352627 0.370848 5 H -0.000006 0.004264 -0.024532 0.352627 0.592646 -0.031804 6 H -0.000010 -0.004973 -0.030908 0.370848 -0.031804 0.579426 7 H 0.000172 0.000428 -0.027602 0.366270 -0.027637 -0.031977 8 C 0.003773 -0.066991 0.380826 -0.076970 0.000316 -0.005726 9 H -0.000029 -0.004871 -0.030774 -0.005957 -0.000025 0.003813 10 H -0.000129 0.004862 -0.028548 0.002329 0.001182 0.000001 11 H -0.000157 0.004176 -0.027479 0.005799 -0.000100 -0.000030 12 H -0.002419 -0.050890 0.385026 -0.051485 -0.002710 0.005479 13 C -0.036800 0.336525 -0.036835 -0.006960 0.000041 0.002574 14 C -0.007016 -0.057977 -0.001108 0.001591 0.000018 -0.001055 15 H -0.000042 0.000431 0.000174 0.001517 0.000035 0.000852 16 H 0.000044 0.004256 -0.000007 -0.000103 0.000001 0.000094 17 H 0.002531 -0.004933 -0.000011 -0.000006 -0.000002 0.000019 18 C -0.005759 -0.066981 0.003746 -0.000104 0.000005 -0.000073 19 H 0.000076 0.004137 -0.000157 0.000056 -0.000001 -0.000003 20 H 0.001193 -0.004947 -0.000026 -0.000011 0.000000 0.000002 21 H 0.000001 0.004875 -0.000129 0.000017 0.000000 0.000008 22 H 0.005553 -0.050840 -0.002427 -0.002462 -0.000119 0.003181 23 C 0.380780 -0.067028 -0.005735 -0.000129 0.000009 -0.000010 24 H -0.028595 0.004874 0.000003 0.000013 0.000000 0.000000 25 H -0.027494 0.004141 0.000081 0.000032 -0.000001 0.000000 26 H -0.030723 -0.004880 0.001171 -0.000049 0.000007 0.000001 27 C 0.359274 -0.057997 -0.006933 0.001594 -0.000104 -0.000006 28 H -0.024491 0.004261 0.000041 0.000020 0.000001 -0.000002 29 H -0.030928 -0.004915 0.002541 -0.001059 0.000094 0.000019 30 H -0.027623 0.000423 -0.000050 -0.000863 0.000033 -0.000001 31 H 0.385012 -0.050874 0.005555 -0.000281 0.000006 0.000011 7 8 9 10 11 12 1 C 0.000172 0.003773 -0.000029 -0.000129 -0.000157 -0.002419 2 N 0.000428 -0.066991 -0.004871 0.004862 0.004176 -0.050890 3 C -0.027602 0.380826 -0.030774 -0.028548 -0.027479 0.385026 4 C 0.366270 -0.076970 -0.005957 0.002329 0.005799 -0.051485 5 H -0.027637 0.000316 -0.000025 0.001182 -0.000100 -0.002710 6 H -0.031977 -0.005726 0.003813 0.000001 -0.000030 0.005479 7 H 0.567797 0.005251 -0.000047 -0.000044 -0.000193 -0.003722 8 C 0.005251 5.159135 0.370942 0.351399 0.363832 -0.045153 9 H -0.000047 0.370942 0.579282 -0.032031 -0.030541 0.005518 10 H -0.000044 0.351399 -0.032031 0.597923 -0.026019 -0.003385 11 H -0.000193 0.363832 -0.030541 -0.026019 0.566307 -0.004161 12 H -0.003722 -0.045153 0.005518 -0.003385 -0.004161 0.628842 13 C -0.000047 -0.005752 0.001163 0.000003 0.000076 0.005562 14 C -0.000834 -0.000128 -0.000050 0.000013 0.000033 -0.000282 15 H 0.001554 0.000059 -0.000011 -0.000001 -0.000003 -0.000041 16 H 0.000031 0.000009 0.000007 0.000000 -0.000001 0.000006 17 H -0.000002 -0.000010 0.000001 0.000000 0.000000 0.000011 18 C 0.000000 0.000624 -0.000402 -0.000011 -0.000241 -0.000246 19 H -0.000001 0.000352 0.000167 0.000010 0.000541 -0.000020 20 H 0.000001 -0.000017 0.000002 0.000000 0.000003 0.000007 21 H -0.000001 -0.000031 0.000025 0.000001 0.000012 0.000004 22 H 0.000092 0.000174 0.004960 -0.000223 -0.000095 0.000287 23 C 0.000059 0.000619 -0.000016 -0.000031 0.000344 0.000197 24 H -0.000001 -0.000011 0.000000 0.000001 0.000010 -0.000226 25 H -0.000003 -0.000237 0.000003 0.000012 0.000528 -0.000096 26 H -0.000011 -0.000399 0.000002 0.000025 0.000165 0.004949 27 C 0.001526 -0.000106 -0.000011 0.000017 0.000056 -0.002479 28 H 0.000035 0.000005 0.000000 0.000000 -0.000001 -0.000117 29 H 0.000841 -0.000072 0.000002 0.000008 -0.000003 0.003172 30 H 0.001609 0.000000 0.000001 -0.000001 -0.000001 0.000094 31 H -0.000041 -0.000246 0.000007 0.000004 -0.000019 0.000287 13 14 15 16 17 18 1 C -0.036800 -0.007016 -0.000042 0.000044 0.002531 -0.005759 2 N 0.336525 -0.057977 0.000431 0.004256 -0.004933 -0.066981 3 C -0.036835 -0.001108 0.000174 -0.000007 -0.000011 0.003746 4 C -0.006960 0.001591 0.001517 -0.000103 -0.000006 -0.000104 5 H 0.000041 0.000018 0.000035 0.000001 -0.000002 0.000005 6 H 0.002574 -0.001055 0.000852 0.000094 0.000019 -0.000073 7 H -0.000047 -0.000834 0.001554 0.000031 -0.000002 0.000000 8 C -0.005752 -0.000128 0.000059 0.000009 -0.000010 0.000624 9 H 0.001163 -0.000050 -0.000011 0.000007 0.000001 -0.000402 10 H 0.000003 0.000013 -0.000001 0.000000 0.000000 -0.000011 11 H 0.000076 0.000033 -0.000003 -0.000001 0.000000 -0.000241 12 H 0.005562 -0.000282 -0.000041 0.000006 0.000011 -0.000246 13 C 4.745416 0.359226 -0.027593 -0.024505 -0.030976 0.380866 14 C 0.359226 5.191186 0.366214 0.352711 0.370871 -0.076958 15 H -0.027593 0.366214 0.567777 -0.027608 -0.031981 0.005254 16 H -0.024505 0.352711 -0.027608 0.592479 -0.031808 0.000320 17 H -0.030976 0.370871 -0.031981 -0.031808 0.579432 -0.005715 18 C 0.380866 -0.076958 0.005254 0.000320 -0.005715 5.158903 19 H -0.027478 0.005791 -0.000193 -0.000100 -0.000029 0.363938 20 H -0.030725 -0.005928 -0.000049 -0.000023 0.003784 0.370966 21 H -0.028624 0.002306 -0.000043 0.001185 0.000005 0.351282 22 H 0.385001 -0.051379 -0.003706 -0.002751 0.005481 -0.045242 23 C 0.003763 -0.000105 0.000000 0.000005 -0.000073 0.000619 24 H -0.000130 0.000017 -0.000001 0.000000 0.000008 -0.000031 25 H -0.000162 0.000057 -0.000001 -0.000001 -0.000003 0.000361 26 H -0.000027 -0.000011 0.000001 0.000000 0.000002 -0.000017 27 C -0.001147 0.001606 -0.000853 0.000019 -0.001043 -0.000123 28 H -0.000006 -0.000104 0.000032 0.000001 0.000094 0.000009 29 H -0.000010 -0.000007 -0.000001 -0.000002 0.000019 -0.000010 30 H 0.000179 0.001512 0.001598 0.000034 0.000821 0.000059 31 H -0.002416 -0.002469 0.000091 -0.000120 0.003225 0.000126 19 20 21 22 23 24 1 C 0.000076 0.001193 0.000001 0.005553 0.380780 -0.028595 2 N 0.004137 -0.004947 0.004875 -0.050840 -0.067028 0.004874 3 C -0.000157 -0.000026 -0.000129 -0.002427 -0.005735 0.000003 4 C 0.000056 -0.000011 0.000017 -0.002462 -0.000129 0.000013 5 H -0.000001 0.000000 0.000000 -0.000119 0.000009 0.000000 6 H -0.000003 0.000002 0.000008 0.003181 -0.000010 0.000000 7 H -0.000001 0.000001 -0.000001 0.000092 0.000059 -0.000001 8 C 0.000352 -0.000017 -0.000031 0.000174 0.000619 -0.000011 9 H 0.000167 0.000002 0.000025 0.004960 -0.000016 0.000000 10 H 0.000010 0.000000 0.000001 -0.000223 -0.000031 0.000001 11 H 0.000541 0.000003 0.000012 -0.000095 0.000344 0.000010 12 H -0.000020 0.000007 0.000004 0.000287 0.000197 -0.000226 13 C -0.027478 -0.030725 -0.028624 0.385001 0.003763 -0.000130 14 C 0.005791 -0.005928 0.002306 -0.051379 -0.000105 0.000017 15 H -0.000193 -0.000049 -0.000043 -0.003706 0.000000 -0.000001 16 H -0.000100 -0.000023 0.001185 -0.002751 0.000005 0.000000 17 H -0.000029 0.003784 0.000005 0.005481 -0.000073 0.000008 18 C 0.363938 0.370966 0.351282 -0.045242 0.000619 -0.000031 19 H 0.566426 -0.030538 -0.026059 -0.004218 -0.000236 0.000012 20 H -0.030538 0.579166 -0.032009 0.005513 -0.000406 0.000026 21 H -0.026059 -0.032009 0.598176 -0.003296 -0.000011 0.000001 22 H -0.004218 0.005513 -0.003296 0.628725 -0.000246 0.000004 23 C -0.000236 -0.000406 -0.000011 -0.000246 5.159057 0.351290 24 H 0.000012 0.000026 0.000001 0.000004 0.351290 0.598161 25 H 0.000529 0.000174 0.000010 -0.000020 0.363907 -0.026029 26 H 0.000003 0.000002 0.000000 0.000007 0.370944 -0.032032 27 C 0.000032 -0.000050 0.000013 -0.000281 -0.076928 0.002332 28 H -0.000001 0.000007 0.000000 0.000006 0.000349 0.001177 29 H 0.000000 0.000001 0.000000 0.000011 -0.005750 -0.000001 30 H -0.000003 -0.000011 -0.000001 -0.000042 0.005256 -0.000045 31 H -0.000092 0.004982 -0.000226 0.000289 -0.045297 -0.003349 25 26 27 28 29 30 1 C -0.027494 -0.030723 0.359274 -0.024491 -0.030928 -0.027623 2 N 0.004141 -0.004880 -0.057997 0.004261 -0.004915 0.000423 3 C 0.000081 0.001171 -0.006933 0.000041 0.002541 -0.000050 4 C 0.000032 -0.000049 0.001594 0.000020 -0.001059 -0.000863 5 H -0.000001 0.000007 -0.000104 0.000001 0.000094 0.000033 6 H 0.000000 0.000001 -0.000006 -0.000002 0.000019 -0.000001 7 H -0.000003 -0.000011 0.001526 0.000035 0.000841 0.001609 8 C -0.000237 -0.000399 -0.000106 0.000005 -0.000072 0.000000 9 H 0.000003 0.000002 -0.000011 0.000000 0.000002 0.000001 10 H 0.000012 0.000025 0.000017 0.000000 0.000008 -0.000001 11 H 0.000528 0.000165 0.000056 -0.000001 -0.000003 -0.000001 12 H -0.000096 0.004949 -0.002479 -0.000117 0.003172 0.000094 13 C -0.000162 -0.000027 -0.001147 -0.000006 -0.000010 0.000179 14 C 0.000057 -0.000011 0.001606 -0.000104 -0.000007 0.001512 15 H -0.000001 0.000001 -0.000853 0.000032 -0.000001 0.001598 16 H -0.000001 0.000000 0.000019 0.000001 -0.000002 0.000034 17 H -0.000003 0.000002 -0.001043 0.000094 0.000019 0.000821 18 C 0.000361 -0.000017 -0.000123 0.000009 -0.000010 0.000059 19 H 0.000529 0.000003 0.000032 -0.000001 0.000000 -0.000003 20 H 0.000174 0.000002 -0.000050 0.000007 0.000001 -0.000011 21 H 0.000010 0.000000 0.000013 0.000000 0.000000 -0.000001 22 H -0.000020 0.000007 -0.000281 0.000006 0.000011 -0.000042 23 C 0.363907 0.370944 -0.076928 0.000349 -0.005750 0.005256 24 H -0.026029 -0.032032 0.002332 0.001177 -0.000001 -0.000045 25 H 0.566280 -0.030510 0.005793 -0.000100 -0.000029 -0.000193 26 H -0.030510 0.579228 -0.005961 -0.000028 0.003826 -0.000048 27 C 0.005793 -0.005961 5.191083 0.352699 0.370865 0.366224 28 H -0.000100 -0.000028 0.352699 0.592526 -0.031849 -0.027586 29 H -0.000029 0.003826 0.370865 -0.031849 0.579478 -0.031983 30 H -0.000193 -0.000048 0.366224 -0.027586 -0.031983 0.567702 31 H -0.004177 0.005517 -0.051358 -0.002794 0.005484 -0.003693 31 1 C 0.385012 2 N -0.050874 3 C 0.005555 4 C -0.000281 5 H 0.000006 6 H 0.000011 7 H -0.000041 8 C -0.000246 9 H 0.000007 10 H 0.000004 11 H -0.000019 12 H 0.000287 13 C -0.002416 14 C -0.002469 15 H 0.000091 16 H -0.000120 17 H 0.003225 18 C 0.000126 19 H -0.000092 20 H 0.004982 21 H -0.000226 22 H 0.000289 23 C -0.045297 24 H -0.003349 25 H -0.004177 26 H 0.005517 27 C -0.051358 28 H -0.002794 29 H 0.005484 30 H -0.003693 31 H 0.628798 Mulliken charges: 1 1 C 0.040015 2 N -0.378574 3 C 0.040036 4 C -0.447566 5 H 0.135755 6 H 0.140250 7 H 0.146499 8 C -0.435466 9 H 0.138871 10 H 0.132637 11 H 0.147161 12 H 0.127991 13 C 0.039801 14 C -0.447742 15 H 0.146539 16 H 0.135826 17 H 0.140289 18 C -0.435163 19 H 0.147060 20 H 0.138911 21 H 0.132511 22 H 0.128062 23 C -0.435195 24 H 0.132523 25 H 0.147146 26 H 0.138844 27 C -0.447752 28 H 0.135816 29 H 0.140255 30 H 0.146600 31 H 0.128059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168074 2 N -0.378574 3 C 0.168027 4 C -0.025062 8 C -0.016796 13 C 0.167862 14 C -0.025088 18 C -0.016681 23 C -0.016682 27 C -0.025081 Electronic spatial extent (au): = 1722.4593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0008 Z= -0.3140 Tot= 0.3140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3070 YY= -66.3081 ZZ= -68.9739 XY= 0.0004 XZ= -0.0076 YZ= -0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8893 YY= 0.8882 ZZ= -1.7775 XY= 0.0004 XZ= -0.0076 YZ= -0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8865 YYY= 1.8731 ZZZ= 1.6042 XYY= -2.8932 XXY= -1.8869 XXZ= -0.1291 XZZ= -0.0030 YZZ= 0.0074 YYZ= -0.1467 XYZ= 0.0223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.2902 YYYY= -889.5998 ZZZZ= -594.9584 XXXY= 0.0029 XXXZ= 0.9568 YYYX= 0.0394 YYYZ= -0.7712 ZZZX= -0.0137 ZZZY= 0.0621 XXYY= -296.6744 XXZZ= -257.8977 YYZZ= -257.7787 XXYZ= 0.6404 YYXZ= -1.0622 ZZXY= -0.0054 N-N= 6.178945848806D+02 E-N=-2.184374875645D+03 KE= 4.061917539213D+02 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C9H21N1\BESSELMAN\23-May-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H21N triisopropyl amine C3\\0,1\C,0.0010933568,-0.0031116058,0.0005740173\N,0.000483816 5,0.0000999384,1.4672313866\C,1.288559898,-0.0018187516,2.1683619233\C ,1.7403660878,-1.3733818779,2.7164590182\H,2.7385082903,-1.2970181829, 3.1651277101\H,1.0607344261,-1.7384697236,3.4956725145\H,1.7824365122, -2.1269222747,1.9238464186\C,1.3246298721,1.062666751,3.281378236\H,0. 609547236,0.8345161669,4.0811743931\H,2.3199834013,1.1166456704,3.7393 132289\H,1.0726821631,2.0474644355,2.8755937969\H,2.0329723826,0.30221 08357,1.4234670841\C,-1.1791605065,-0.5186769084,2.1673931871\C,-1.597 2159943,-1.955127136,1.7828098985\H,-0.7748738432,-2.6630644344,1.9256 868065\H,-2.4412726871,-2.2867447073,2.4000810012\H,-1.9174532999,-2.0 140926576,0.7357690933\C,-2.3754209655,0.4437031624,2.0416130573\H,-2. 0978408064,1.4441515409,2.3880952506\H,-2.7163028931,0.5295921728,1.00 25765218\H,-3.2266605315,0.09028033,2.6364822625\H,-0.9089294462,-0.54 18023744,3.2294461395\C,0.4479185999,1.3585002092,-0.5645035806\H,0.36 01118813,1.3763144681,-1.6578380108\H,-0.1679697064,2.1631893736,-0.15 08643611\H,1.4946593196,1.5738630169,-0.3175143828\C,0.798489347,-1.15 05998449,-0.6573514126\H,0.6869024802,-1.1186041348,-1.7482323684\H,1. 8701398022,-1.0731133602,-0.4383049989\H,0.4515628129,-2.1288909461,-0 .3103166116\H,-1.0456587825,-0.1347215388,-0.296967381\\Version=EM64L- G09RevD.01\State=1-A\HF=-410.3512751\RMSD=6.150e-09\RMSF=3.165e-05\Dip ole=0.0251298,-0.119992,-0.0150844\Quadrupole=0.5775591,-1.2100365,0.6 324775,0.3948963,0.0489589,-0.2295477\PG=C01 [X(C9H21N1)]\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 36 minutes 19.7 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 06:00:48 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=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-13362/379170/Gau-3527.chk" ---------------------------- C9H21N triisopropyl amine C3 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0010933568,-0.0031116058,0.0005740173 N,0,0.0004838165,0.0000999384,1.4672313866 C,0,1.288559898,-0.0018187516,2.1683619233 C,0,1.7403660878,-1.3733818779,2.7164590182 H,0,2.7385082903,-1.2970181829,3.1651277101 H,0,1.0607344261,-1.7384697236,3.4956725145 H,0,1.7824365122,-2.1269222747,1.9238464186 C,0,1.3246298721,1.062666751,3.281378236 H,0,0.609547236,0.8345161669,4.0811743931 H,0,2.3199834013,1.1166456704,3.7393132289 H,0,1.0726821631,2.0474644355,2.8755937969 H,0,2.0329723826,0.3022108357,1.4234670841 C,0,-1.1791605065,-0.5186769084,2.1673931871 C,0,-1.5972159943,-1.955127136,1.7828098985 H,0,-0.7748738432,-2.6630644344,1.9256868065 H,0,-2.4412726871,-2.2867447073,2.4000810012 H,0,-1.9174532999,-2.0140926576,0.7357690933 C,0,-2.3754209655,0.4437031624,2.0416130573 H,0,-2.0978408064,1.4441515409,2.3880952506 H,0,-2.7163028931,0.5295921728,1.0025765218 H,0,-3.2266605315,0.09028033,2.6364822625 H,0,-0.9089294462,-0.5418023744,3.2294461395 C,0,0.4479185999,1.3585002092,-0.5645035806 H,0,0.3601118813,1.3763144681,-1.6578380108 H,0,-0.1679697064,2.1631893736,-0.1508643611 H,0,1.4946593196,1.5738630169,-0.3175143828 C,0,0.798489347,-1.1505998449,-0.6573514126 H,0,0.6869024802,-1.1186041348,-1.7482323684 H,0,1.8701398022,-1.0731133602,-0.4383049989 H,0,0.4515628129,-2.1288909461,-0.3103166116 H,0,-1.0456587825,-0.1347215388,-0.296967381 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4667 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.5404 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.5445 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4665 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4666 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5446 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5405 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0961 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.097 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0965 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0968 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.097 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.5447 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.5405 calculate D2E/DX2 analytically ! ! R18 R(13,22) 1.0961 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0945 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.097 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.0965 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0945 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0969 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.097 calculate D2E/DX2 analytically ! ! R25 R(23,24) 1.097 calculate D2E/DX2 analytically ! ! R26 R(23,25) 1.0945 calculate D2E/DX2 analytically ! ! R27 R(23,26) 1.0968 calculate D2E/DX2 analytically ! ! R28 R(27,28) 1.097 calculate D2E/DX2 analytically ! ! R29 R(27,29) 1.0965 calculate D2E/DX2 analytically ! ! R30 R(27,30) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,23) 111.4084 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 115.3295 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 105.7421 calculate D2E/DX2 analytically ! ! A4 A(23,1,27) 110.5296 calculate D2E/DX2 analytically ! ! A5 A(23,1,31) 106.472 calculate D2E/DX2 analytically ! ! A6 A(27,1,31) 106.7494 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5364 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 118.4872 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 118.539 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3234 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 111.4121 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 105.7379 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 110.5093 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 106.7859 calculate D2E/DX2 analytically ! ! A15 A(8,3,12) 106.4649 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.4548 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.5012 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.4471 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.2466 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 108.008 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 108.0125 calculate D2E/DX2 analytically ! ! A22 A(3,8,9) 111.5818 calculate D2E/DX2 analytically ! ! A23 A(3,8,10) 110.907 calculate D2E/DX2 analytically ! ! A24 A(3,8,11) 110.3939 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.3008 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 107.9039 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 108.6243 calculate D2E/DX2 analytically ! ! A28 A(2,13,14) 115.326 calculate D2E/DX2 analytically ! ! A29 A(2,13,18) 111.386 calculate D2E/DX2 analytically ! ! A30 A(2,13,22) 105.7671 calculate D2E/DX2 analytically ! ! A31 A(14,13,18) 110.5155 calculate D2E/DX2 analytically ! ! A32 A(14,13,22) 106.7581 calculate D2E/DX2 analytically ! ! A33 A(18,13,22) 106.4834 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 111.4482 calculate D2E/DX2 analytically ! ! A35 A(13,14,16) 110.4417 calculate D2E/DX2 analytically ! ! A36 A(13,14,17) 111.5177 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 108.0066 calculate D2E/DX2 analytically ! ! A38 A(15,14,17) 108.0178 calculate D2E/DX2 analytically ! ! A39 A(16,14,17) 107.2377 calculate D2E/DX2 analytically ! ! A40 A(13,18,19) 110.3801 calculate D2E/DX2 analytically ! ! A41 A(13,18,20) 111.5672 calculate D2E/DX2 analytically ! ! A42 A(13,18,21) 110.9186 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 107.8847 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 108.6396 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 107.3224 calculate D2E/DX2 analytically ! ! A46 A(1,23,24) 110.9001 calculate D2E/DX2 analytically ! ! A47 A(1,23,25) 110.3653 calculate D2E/DX2 analytically ! ! A48 A(1,23,26) 111.578 calculate D2E/DX2 analytically ! ! A49 A(24,23,25) 108.6436 calculate D2E/DX2 analytically ! ! A50 A(24,23,26) 107.3153 calculate D2E/DX2 analytically ! ! A51 A(25,23,26) 107.9116 calculate D2E/DX2 analytically ! ! A52 A(1,27,28) 110.4511 calculate D2E/DX2 analytically ! ! A53 A(1,27,29) 111.5288 calculate D2E/DX2 analytically ! ! A54 A(1,27,30) 111.4305 calculate D2E/DX2 analytically ! ! A55 A(28,27,29) 107.2166 calculate D2E/DX2 analytically ! ! A56 A(28,27,30) 108.0068 calculate D2E/DX2 analytically ! ! A57 A(29,27,30) 108.0357 calculate D2E/DX2 analytically ! ! D1 D(23,1,2,3) -72.0101 calculate D2E/DX2 analytically ! ! D2 D(23,1,2,13) 131.9496 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) 55.0262 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,13) -101.014 calculate D2E/DX2 analytically ! ! D5 D(31,1,2,3) 172.7161 calculate D2E/DX2 analytically ! ! D6 D(31,1,2,13) 16.6758 calculate D2E/DX2 analytically ! ! D7 D(2,1,23,24) -174.9525 calculate D2E/DX2 analytically ! ! D8 D(2,1,23,25) -54.504 calculate D2E/DX2 analytically ! ! D9 D(2,1,23,26) 65.4685 calculate D2E/DX2 analytically ! ! D10 D(27,1,23,24) 55.441 calculate D2E/DX2 analytically ! ! D11 D(27,1,23,25) 175.8895 calculate D2E/DX2 analytically ! ! D12 D(27,1,23,26) -64.138 calculate D2E/DX2 analytically ! ! D13 D(31,1,23,24) -60.1297 calculate D2E/DX2 analytically ! ! D14 D(31,1,23,25) 60.3188 calculate D2E/DX2 analytically ! ! D15 D(31,1,23,26) -179.7087 calculate D2E/DX2 analytically ! ! D16 D(2,1,27,28) 175.9641 calculate D2E/DX2 analytically ! ! D17 D(2,1,27,29) -64.9122 calculate D2E/DX2 analytically ! ! D18 D(2,1,27,30) 55.911 calculate D2E/DX2 analytically ! ! D19 D(23,1,27,28) -56.5568 calculate D2E/DX2 analytically ! ! D20 D(23,1,27,29) 62.5669 calculate D2E/DX2 analytically ! ! D21 D(23,1,27,30) -176.6099 calculate D2E/DX2 analytically ! ! D22 D(31,1,27,28) 58.8403 calculate D2E/DX2 analytically ! ! D23 D(31,1,27,29) 177.964 calculate D2E/DX2 analytically ! ! D24 D(31,1,27,30) -61.2128 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -100.7746 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,8) 132.2192 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,12) 16.9544 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,4) 55.2531 calculate D2E/DX2 analytically ! ! D29 D(13,2,3,8) -71.753 calculate D2E/DX2 analytically ! ! D30 D(13,2,3,12) 172.9821 calculate D2E/DX2 analytically ! ! D31 D(1,2,13,14) 55.0663 calculate D2E/DX2 analytically ! ! D32 D(1,2,13,18) -71.9276 calculate D2E/DX2 analytically ! ! D33 D(1,2,13,22) 172.7821 calculate D2E/DX2 analytically ! ! D34 D(3,2,13,14) -100.9733 calculate D2E/DX2 analytically ! ! D35 D(3,2,13,18) 132.0328 calculate D2E/DX2 analytically ! ! D36 D(3,2,13,22) 16.7425 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 176.2723 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,6) -64.5816 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,7) 56.2045 calculate D2E/DX2 analytically ! ! D40 D(8,3,4,5) -56.2664 calculate D2E/DX2 analytically ! ! D41 D(8,3,4,6) 62.8796 calculate D2E/DX2 analytically ! ! D42 D(8,3,4,7) -176.3343 calculate D2E/DX2 analytically ! ! D43 D(12,3,4,5) 59.1323 calculate D2E/DX2 analytically ! ! D44 D(12,3,4,6) 178.2784 calculate D2E/DX2 analytically ! ! D45 D(12,3,4,7) -60.9356 calculate D2E/DX2 analytically ! ! D46 D(2,3,8,9) 65.5721 calculate D2E/DX2 analytically ! ! D47 D(2,3,8,10) -174.86 calculate D2E/DX2 analytically ! ! D48 D(2,3,8,11) -54.4124 calculate D2E/DX2 analytically ! ! D49 D(4,3,8,9) -64.0126 calculate D2E/DX2 analytically ! ! D50 D(4,3,8,10) 55.5554 calculate D2E/DX2 analytically ! ! D51 D(4,3,8,11) 176.0029 calculate D2E/DX2 analytically ! ! D52 D(12,3,8,9) -179.6123 calculate D2E/DX2 analytically ! ! D53 D(12,3,8,10) -60.0444 calculate D2E/DX2 analytically ! ! D54 D(12,3,8,11) 60.4032 calculate D2E/DX2 analytically ! ! D55 D(2,13,14,15) 56.0656 calculate D2E/DX2 analytically ! ! D56 D(2,13,14,16) 176.1237 calculate D2E/DX2 analytically ! ! D57 D(2,13,14,17) -64.7395 calculate D2E/DX2 analytically ! ! D58 D(18,13,14,15) -176.5016 calculate D2E/DX2 analytically ! ! D59 D(18,13,14,16) -56.4436 calculate D2E/DX2 analytically ! ! D60 D(18,13,14,17) 62.6933 calculate D2E/DX2 analytically ! ! D61 D(22,13,14,15) -61.0934 calculate D2E/DX2 analytically ! ! D62 D(22,13,14,16) 58.9647 calculate D2E/DX2 analytically ! ! D63 D(22,13,14,17) 178.1015 calculate D2E/DX2 analytically ! ! D64 D(2,13,18,19) -54.7979 calculate D2E/DX2 analytically ! ! D65 D(2,13,18,20) 65.1436 calculate D2E/DX2 analytically ! ! D66 D(2,13,18,21) -175.2632 calculate D2E/DX2 analytically ! ! D67 D(14,13,18,19) 175.63 calculate D2E/DX2 analytically ! ! D68 D(14,13,18,20) -64.4285 calculate D2E/DX2 analytically ! ! D69 D(14,13,18,21) 55.1647 calculate D2E/DX2 analytically ! ! D70 D(22,13,18,19) 60.0498 calculate D2E/DX2 analytically ! ! D71 D(22,13,18,20) 179.9913 calculate D2E/DX2 analytically ! ! D72 D(22,13,18,21) -60.4155 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 0.001093 -0.003112 0.000574 2 7 0 0.000484 0.000100 1.467231 3 6 0 1.288560 -0.001819 2.168362 4 6 0 1.740366 -1.373382 2.716459 5 1 0 2.738508 -1.297018 3.165128 6 1 0 1.060734 -1.738470 3.495673 7 1 0 1.782437 -2.126922 1.923846 8 6 0 1.324630 1.062667 3.281378 9 1 0 0.609547 0.834516 4.081174 10 1 0 2.319983 1.116646 3.739313 11 1 0 1.072682 2.047464 2.875594 12 1 0 2.032972 0.302211 1.423467 13 6 0 -1.179161 -0.518677 2.167393 14 6 0 -1.597216 -1.955127 1.782810 15 1 0 -0.774874 -2.663064 1.925687 16 1 0 -2.441273 -2.286745 2.400081 17 1 0 -1.917453 -2.014093 0.735769 18 6 0 -2.375421 0.443703 2.041613 19 1 0 -2.097841 1.444152 2.388095 20 1 0 -2.716303 0.529592 1.002577 21 1 0 -3.226661 0.090280 2.636482 22 1 0 -0.908929 -0.541802 3.229446 23 6 0 0.447919 1.358500 -0.564504 24 1 0 0.360112 1.376314 -1.657838 25 1 0 -0.167970 2.163189 -0.150864 26 1 0 1.494659 1.573863 -0.317514 27 6 0 0.798489 -1.150600 -0.657351 28 1 0 0.686902 -1.118604 -1.748232 29 1 0 1.870140 -1.073113 -0.438305 30 1 0 0.451563 -2.128891 -0.310317 31 1 0 -1.045659 -0.134722 -0.296967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466661 0.000000 3 C 2.521285 1.466536 0.000000 4 C 3.504104 2.544447 1.544579 0.000000 5 H 4.379730 3.473060 2.184819 1.097006 0.000000 6 H 4.043516 2.874253 2.197638 1.096523 1.766087 7 H 3.373830 2.812130 2.195397 1.094453 1.773018 8 C 3.694768 2.484661 1.540531 2.535015 2.753303 9 H 4.209885 2.810677 2.195305 2.831256 3.148818 10 H 4.539744 3.433527 2.186935 2.753620 2.516073 11 H 3.690380 2.706436 2.178610 3.489028 3.747582 12 H 2.499276 2.055285 1.096108 2.136600 2.467528 13 C 2.520697 1.466600 2.521267 3.091218 4.116967 14 C 3.088903 2.544631 3.505962 3.514197 4.598088 15 H 3.373949 2.811371 3.376223 2.935138 3.968142 16 H 4.115552 3.473045 4.380209 4.291903 5.328695 17 H 2.874957 2.875846 4.047232 4.208715 5.300373 18 C 3.164381 2.484275 3.693144 4.549387 5.517669 19 H 3.492900 2.708550 3.688743 4.772646 5.613204 20 H 2.944830 2.806634 4.204804 5.140097 6.145575 21 H 4.168349 3.433619 4.540356 5.178808 6.147138 22 H 3.397638 2.055746 2.499288 2.823729 3.725358 23 C 1.540439 2.484632 3.166338 4.460753 5.119446 24 H 2.186788 3.433563 4.171459 5.347935 6.005371 25 H 2.178159 2.706578 3.491067 4.936661 5.605038 26 H 2.195169 2.809735 2.950395 4.236935 4.681657 27 C 1.544486 2.544558 3.089421 3.509895 4.289109 28 H 2.184715 3.473021 4.116906 4.594362 5.327478 29 H 2.197920 2.877233 2.877607 3.171678 3.713344 30 H 2.195111 2.809938 3.371772 3.375378 4.242740 31 H 1.096149 2.055478 3.397659 4.286835 5.258988 6 7 8 9 10 6 H 0.000000 7 H 1.772678 0.000000 8 C 2.821689 3.496564 0.000000 9 H 2.677058 3.847057 1.096845 0.000000 10 H 3.129976 3.755744 1.096972 1.766935 0.000000 11 H 3.836396 4.339940 1.094516 1.771768 1.779942 12 H 3.066539 2.492757 2.128820 3.061519 2.471603 13 C 2.875648 3.378879 3.163950 2.948417 4.170038 14 C 3.169470 3.386954 4.459817 4.234902 5.348658 15 H 2.586347 2.612908 4.486300 4.335414 5.210911 16 H 3.710119 4.253476 5.116372 4.677162 6.003846 17 H 4.069722 3.887601 5.143703 5.068732 6.064542 18 C 4.322422 4.889761 3.951014 3.636287 5.038041 19 H 4.618701 5.293831 3.557638 3.250865 4.631438 20 H 5.062178 5.305136 4.669716 4.542249 5.761817 21 H 4.739651 5.524028 4.698475 4.166235 5.747601 22 H 2.320014 3.385358 2.750601 2.219339 3.665555 23 C 5.143131 4.485643 3.955622 4.677928 4.699570 24 H 6.062295 5.208084 5.042274 5.769924 5.747849 25 H 5.479953 5.149133 3.901191 4.503338 4.734833 26 H 5.069540 4.336165 3.638992 4.547364 4.165100 27 C 4.202615 2.929836 4.548512 5.141013 5.175520 28 H 5.293630 3.962457 5.519205 6.148386 6.146255 29 H 4.071120 2.588043 4.323792 5.064962 4.738132 30 H 3.874154 2.600522 4.883499 5.300182 5.515796 31 H 4.625259 4.110839 4.456071 4.779880 5.402317 11 12 13 14 15 11 H 0.000000 12 H 2.465104 0.000000 13 C 3.486750 3.397805 0.000000 14 C 4.933890 4.289868 1.544689 0.000000 15 H 5.148288 4.114497 2.195511 1.094457 0.000000 16 H 5.599943 5.260735 2.184750 1.097008 1.773006 17 H 5.478687 4.630772 2.197929 1.096505 1.772726 18 C 3.893198 4.453769 1.540466 2.535147 3.496741 19 H 3.264025 4.392966 2.178389 3.488852 4.339733 20 H 4.490940 4.773308 2.195102 2.834599 3.848940 21 H 4.729915 5.401857 2.187037 2.750916 3.754650 22 H 3.279680 3.553689 1.096137 2.136348 2.493494 23 C 3.563604 2.753211 3.692484 4.546711 4.885617 24 H 4.637909 3.666961 4.537923 5.173750 5.517828 25 H 3.272928 3.284190 3.686358 4.768896 5.288962 26 H 3.255503 2.222138 4.207470 5.140508 5.304176 27 C 4.773311 2.822129 3.505654 3.512984 3.381584 28 H 5.617169 3.726969 4.378839 4.287800 4.244977 29 H 4.621241 2.320394 4.049110 4.211158 3.887480 30 H 5.289401 3.378923 3.375069 2.934087 2.605609 31 H 4.394821 3.553699 2.497662 2.818433 3.377282 16 17 18 19 20 16 H 0.000000 17 H 1.765973 0.000000 18 C 2.754665 2.820589 0.000000 19 H 3.746689 3.836949 1.094531 0.000000 20 H 3.156012 2.679492 1.096893 1.771603 0.000000 21 H 2.514551 3.123319 1.096989 1.780140 1.767232 22 H 2.465917 3.066461 2.129029 2.462802 3.061606 23 C 5.515795 4.319731 3.949676 3.899496 3.627000 24 H 6.142676 4.734081 4.694555 4.734523 4.154404 25 H 5.610449 4.614813 3.554776 3.269210 3.239300 26 H 6.146640 5.062148 4.671217 4.499245 4.534903 27 C 4.597257 3.172184 4.460932 4.939252 4.234639 28 H 5.325273 3.708751 5.116792 5.606400 4.676035 29 H 5.302604 4.075507 5.145436 5.483615 5.067570 30 H 3.967325 2.592241 4.487945 5.152428 4.338962 31 H 3.721963 2.314866 2.751691 3.287779 2.218373 21 22 23 24 25 21 H 0.000000 22 H 2.474472 0.000000 23 C 5.035596 4.454912 0.000000 24 H 5.741081 5.401406 1.096999 0.000000 25 H 4.628374 4.392323 1.094505 1.780172 0.000000 26 H 5.763504 4.778515 1.096837 1.767114 1.771839 27 C 5.347051 4.288719 2.535173 2.752897 3.488807 28 H 6.000258 5.258960 2.755789 2.517853 3.748674 29 H 6.065078 4.632269 2.819820 3.125243 3.835384 30 H 5.209383 4.110926 3.496644 3.756413 4.339493 31 H 3.662311 3.552464 2.128864 2.472123 2.464159 26 27 28 29 30 26 H 0.000000 27 C 2.832462 0.000000 28 H 3.154173 1.097040 0.000000 29 H 2.676203 1.096549 1.765794 0.000000 30 H 3.846880 1.094461 1.773039 1.772966 0.000000 31 H 3.061519 2.136064 2.464947 3.066339 2.493705 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194956 -0.830509 0.052251 2 7 0 -0.000261 0.000317 0.231915 3 6 0 -1.317486 -0.619547 0.054672 4 6 0 -1.999465 -0.344962 -1.303721 5 1 0 -2.944545 -0.897148 -1.376778 6 1 0 -2.234118 0.718943 -1.427841 7 1 0 -1.363257 -0.651016 -2.140022 8 6 0 -2.266081 -0.266426 1.216011 9 1 0 -2.499619 0.805107 1.234625 10 1 0 -3.216670 -0.805920 1.122872 11 1 0 -1.808380 -0.527761 2.175271 12 1 0 -1.147139 -1.700896 0.110507 13 6 0 0.121969 1.450413 0.049711 14 6 0 0.705109 1.898883 -1.308555 15 1 0 0.126148 1.495827 -2.145326 16 1 0 0.697012 2.993090 -1.386467 17 1 0 1.745118 1.572361 -1.427248 18 6 0 0.898588 2.099024 1.211262 19 1 0 0.436218 1.841966 2.169454 20 1 0 1.941240 1.759452 1.238500 21 1 0 0.913330 3.191314 1.110908 22 1 0 -0.899747 1.844157 0.100496 23 6 0 1.370690 -1.822330 1.217738 24 1 0 2.312389 -2.376678 1.121245 25 1 0 1.374631 -1.289663 2.173871 26 1 0 0.559195 -2.559719 1.245736 27 6 0 1.291643 -1.564786 -1.303081 28 1 0 2.244837 -2.102275 -1.380699 29 1 0 0.491153 -2.305426 -1.417488 30 1 0 1.228433 -0.865139 -2.142332 31 1 0 2.046055 -0.141355 0.099586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1633039 1.1626829 0.9333846 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8945848806 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379170/Gau-3527.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351275057 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 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=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=175256086. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.45D-15 1.04D-09 XBig12= 6.45D+01 1.94D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.45D-15 1.04D-09 XBig12= 3.00D+00 2.26D-01. 93 vectors produced by pass 2 Test12= 6.45D-15 1.04D-09 XBig12= 1.62D-02 3.28D-02. 93 vectors produced by pass 3 Test12= 6.45D-15 1.04D-09 XBig12= 2.05D-05 6.20D-04. 93 vectors produced by pass 4 Test12= 6.45D-15 1.04D-09 XBig12= 1.49D-08 1.75D-05. 29 vectors produced by pass 5 Test12= 6.45D-15 1.04D-09 XBig12= 7.86D-12 3.69D-07. 3 vectors produced by pass 6 Test12= 6.45D-15 1.04D-09 XBig12= 4.22D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 497 with 96 vectors. Isotropic polarizability for W= 0.000000 102.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30158 -10.20837 -10.20836 -10.20834 -10.16673 Alpha occ. eigenvalues -- -10.16671 -10.16668 -10.16493 -10.16492 -10.16491 Alpha occ. eigenvalues -- -0.90585 -0.77557 -0.77554 -0.71215 -0.68264 Alpha occ. eigenvalues -- -0.67203 -0.67202 -0.59670 -0.59667 -0.51577 Alpha occ. eigenvalues -- -0.47623 -0.47620 -0.42904 -0.42403 -0.42208 Alpha occ. eigenvalues -- -0.42204 -0.39812 -0.39540 -0.39536 -0.37396 Alpha occ. eigenvalues -- -0.37396 -0.37283 -0.35827 -0.35825 -0.35036 Alpha occ. eigenvalues -- -0.33499 -0.32819 -0.32815 -0.30901 -0.30896 Alpha occ. eigenvalues -- -0.18184 Alpha virt. eigenvalues -- 0.07285 0.10058 0.10068 0.12013 0.13447 Alpha virt. eigenvalues -- 0.14227 0.14245 0.14254 0.16255 0.16265 Alpha virt. eigenvalues -- 0.17031 0.17447 0.17454 0.19428 0.20420 Alpha virt. eigenvalues -- 0.20432 0.20827 0.20844 0.21063 0.22641 Alpha virt. eigenvalues -- 0.22771 0.22810 0.24736 0.24763 0.25225 Alpha virt. eigenvalues -- 0.26007 0.26012 0.31230 0.33217 0.33246 Alpha virt. eigenvalues -- 0.47408 0.51183 0.51203 0.51505 0.51514 Alpha virt. eigenvalues -- 0.52460 0.55026 0.55044 0.56316 0.60896 Alpha virt. eigenvalues -- 0.61436 0.61449 0.64525 0.64668 0.64674 Alpha virt. eigenvalues -- 0.72015 0.72710 0.74319 0.74329 0.75638 Alpha virt. eigenvalues -- 0.75647 0.79309 0.79331 0.84290 0.85367 Alpha virt. eigenvalues -- 0.87162 0.87166 0.87972 0.88618 0.89837 Alpha virt. eigenvalues -- 0.90144 0.90169 0.91329 0.91573 0.91592 Alpha virt. eigenvalues -- 0.92743 0.92750 0.94034 0.94336 0.94350 Alpha virt. eigenvalues -- 0.97499 0.97510 0.98337 0.99873 1.00984 Alpha virt. eigenvalues -- 1.01027 1.05819 1.05856 1.09005 1.09625 Alpha virt. eigenvalues -- 1.09639 1.11000 1.24271 1.24290 1.37224 Alpha virt. eigenvalues -- 1.37274 1.43136 1.45463 1.45489 1.49297 Alpha virt. eigenvalues -- 1.56131 1.57770 1.64184 1.69737 1.69765 Alpha virt. eigenvalues -- 1.74923 1.74952 1.79904 1.82767 1.82805 Alpha virt. eigenvalues -- 1.87769 1.87820 1.89373 1.91192 1.95430 Alpha virt. eigenvalues -- 1.95460 1.98534 1.98561 2.04582 2.04615 Alpha virt. eigenvalues -- 2.06979 2.08153 2.10427 2.10478 2.12168 Alpha virt. eigenvalues -- 2.18404 2.18436 2.22545 2.23844 2.23885 Alpha virt. eigenvalues -- 2.26038 2.27286 2.27300 2.27881 2.31178 Alpha virt. eigenvalues -- 2.31200 2.41335 2.43580 2.43591 2.45530 Alpha virt. eigenvalues -- 2.46973 2.50670 2.50691 2.61782 2.61788 Alpha virt. eigenvalues -- 2.70900 2.76811 2.78368 2.78396 2.90516 Alpha virt. eigenvalues -- 2.90540 4.01212 4.19150 4.19156 4.29113 Alpha virt. eigenvalues -- 4.29774 4.29787 4.30898 4.58899 4.58908 Alpha virt. eigenvalues -- 4.59501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745253 0.336608 -0.036909 -0.001154 -0.000006 -0.000010 2 N 0.336608 6.884538 0.336922 -0.058050 0.004264 -0.004973 3 C -0.036909 0.336922 4.744915 0.359132 -0.024532 -0.030908 4 C -0.001154 -0.058050 0.359132 5.191364 0.352627 0.370848 5 H -0.000006 0.004264 -0.024532 0.352627 0.592646 -0.031804 6 H -0.000010 -0.004973 -0.030908 0.370848 -0.031804 0.579426 7 H 0.000172 0.000428 -0.027602 0.366270 -0.027637 -0.031977 8 C 0.003773 -0.066991 0.380826 -0.076970 0.000316 -0.005726 9 H -0.000029 -0.004871 -0.030774 -0.005957 -0.000025 0.003813 10 H -0.000129 0.004862 -0.028548 0.002329 0.001182 0.000001 11 H -0.000157 0.004176 -0.027479 0.005799 -0.000100 -0.000030 12 H -0.002419 -0.050890 0.385026 -0.051485 -0.002710 0.005479 13 C -0.036800 0.336525 -0.036835 -0.006960 0.000041 0.002574 14 C -0.007016 -0.057977 -0.001108 0.001591 0.000018 -0.001055 15 H -0.000042 0.000431 0.000174 0.001517 0.000035 0.000852 16 H 0.000044 0.004256 -0.000007 -0.000103 0.000001 0.000094 17 H 0.002531 -0.004933 -0.000011 -0.000006 -0.000002 0.000019 18 C -0.005759 -0.066981 0.003746 -0.000104 0.000005 -0.000073 19 H 0.000076 0.004137 -0.000157 0.000056 -0.000001 -0.000003 20 H 0.001193 -0.004947 -0.000026 -0.000011 0.000000 0.000002 21 H 0.000001 0.004875 -0.000129 0.000017 0.000000 0.000008 22 H 0.005553 -0.050840 -0.002427 -0.002462 -0.000119 0.003181 23 C 0.380780 -0.067028 -0.005735 -0.000129 0.000009 -0.000010 24 H -0.028595 0.004874 0.000003 0.000013 0.000000 0.000000 25 H -0.027494 0.004141 0.000081 0.000032 -0.000001 0.000000 26 H -0.030723 -0.004880 0.001171 -0.000049 0.000007 0.000001 27 C 0.359274 -0.057997 -0.006933 0.001594 -0.000104 -0.000006 28 H -0.024491 0.004261 0.000041 0.000020 0.000001 -0.000002 29 H -0.030928 -0.004915 0.002541 -0.001059 0.000094 0.000019 30 H -0.027623 0.000423 -0.000050 -0.000863 0.000033 -0.000001 31 H 0.385012 -0.050874 0.005555 -0.000281 0.000006 0.000011 7 8 9 10 11 12 1 C 0.000172 0.003773 -0.000029 -0.000129 -0.000157 -0.002419 2 N 0.000428 -0.066991 -0.004871 0.004862 0.004176 -0.050890 3 C -0.027602 0.380826 -0.030774 -0.028548 -0.027479 0.385026 4 C 0.366270 -0.076970 -0.005957 0.002329 0.005799 -0.051485 5 H -0.027637 0.000316 -0.000025 0.001182 -0.000100 -0.002710 6 H -0.031977 -0.005726 0.003813 0.000001 -0.000030 0.005479 7 H 0.567797 0.005251 -0.000047 -0.000044 -0.000193 -0.003722 8 C 0.005251 5.159136 0.370942 0.351399 0.363832 -0.045153 9 H -0.000047 0.370942 0.579282 -0.032031 -0.030541 0.005518 10 H -0.000044 0.351399 -0.032031 0.597923 -0.026019 -0.003385 11 H -0.000193 0.363832 -0.030541 -0.026019 0.566307 -0.004161 12 H -0.003722 -0.045153 0.005518 -0.003385 -0.004161 0.628841 13 C -0.000047 -0.005752 0.001163 0.000003 0.000076 0.005562 14 C -0.000834 -0.000128 -0.000050 0.000013 0.000033 -0.000282 15 H 0.001554 0.000059 -0.000011 -0.000001 -0.000003 -0.000041 16 H 0.000031 0.000009 0.000007 0.000000 -0.000001 0.000006 17 H -0.000002 -0.000010 0.000001 0.000000 0.000000 0.000011 18 C 0.000000 0.000624 -0.000402 -0.000011 -0.000241 -0.000246 19 H -0.000001 0.000352 0.000167 0.000010 0.000541 -0.000020 20 H 0.000001 -0.000017 0.000002 0.000000 0.000003 0.000007 21 H -0.000001 -0.000031 0.000025 0.000001 0.000012 0.000004 22 H 0.000092 0.000174 0.004960 -0.000223 -0.000095 0.000287 23 C 0.000059 0.000619 -0.000016 -0.000031 0.000344 0.000197 24 H -0.000001 -0.000011 0.000000 0.000001 0.000010 -0.000226 25 H -0.000003 -0.000237 0.000003 0.000012 0.000528 -0.000096 26 H -0.000011 -0.000399 0.000002 0.000025 0.000165 0.004949 27 C 0.001526 -0.000106 -0.000011 0.000017 0.000056 -0.002479 28 H 0.000035 0.000005 0.000000 0.000000 -0.000001 -0.000117 29 H 0.000841 -0.000072 0.000002 0.000008 -0.000003 0.003172 30 H 0.001609 0.000000 0.000001 -0.000001 -0.000001 0.000094 31 H -0.000041 -0.000246 0.000007 0.000004 -0.000019 0.000287 13 14 15 16 17 18 1 C -0.036800 -0.007016 -0.000042 0.000044 0.002531 -0.005759 2 N 0.336525 -0.057977 0.000431 0.004256 -0.004933 -0.066981 3 C -0.036835 -0.001108 0.000174 -0.000007 -0.000011 0.003746 4 C -0.006960 0.001591 0.001517 -0.000103 -0.000006 -0.000104 5 H 0.000041 0.000018 0.000035 0.000001 -0.000002 0.000005 6 H 0.002574 -0.001055 0.000852 0.000094 0.000019 -0.000073 7 H -0.000047 -0.000834 0.001554 0.000031 -0.000002 0.000000 8 C -0.005752 -0.000128 0.000059 0.000009 -0.000010 0.000624 9 H 0.001163 -0.000050 -0.000011 0.000007 0.000001 -0.000402 10 H 0.000003 0.000013 -0.000001 0.000000 0.000000 -0.000011 11 H 0.000076 0.000033 -0.000003 -0.000001 0.000000 -0.000241 12 H 0.005562 -0.000282 -0.000041 0.000006 0.000011 -0.000246 13 C 4.745416 0.359226 -0.027593 -0.024505 -0.030976 0.380866 14 C 0.359226 5.191186 0.366214 0.352711 0.370871 -0.076958 15 H -0.027593 0.366214 0.567777 -0.027608 -0.031981 0.005254 16 H -0.024505 0.352711 -0.027608 0.592479 -0.031808 0.000320 17 H -0.030976 0.370871 -0.031981 -0.031808 0.579432 -0.005715 18 C 0.380866 -0.076958 0.005254 0.000320 -0.005715 5.158902 19 H -0.027478 0.005791 -0.000193 -0.000100 -0.000029 0.363938 20 H -0.030725 -0.005928 -0.000049 -0.000023 0.003784 0.370966 21 H -0.028624 0.002306 -0.000043 0.001185 0.000005 0.351282 22 H 0.385001 -0.051379 -0.003706 -0.002751 0.005481 -0.045242 23 C 0.003763 -0.000105 0.000000 0.000005 -0.000073 0.000619 24 H -0.000130 0.000017 -0.000001 0.000000 0.000008 -0.000031 25 H -0.000162 0.000057 -0.000001 -0.000001 -0.000003 0.000361 26 H -0.000027 -0.000011 0.000001 0.000000 0.000002 -0.000017 27 C -0.001147 0.001606 -0.000853 0.000019 -0.001043 -0.000123 28 H -0.000006 -0.000104 0.000032 0.000001 0.000094 0.000009 29 H -0.000010 -0.000007 -0.000001 -0.000002 0.000019 -0.000010 30 H 0.000179 0.001512 0.001598 0.000034 0.000821 0.000059 31 H -0.002416 -0.002469 0.000091 -0.000120 0.003225 0.000126 19 20 21 22 23 24 1 C 0.000076 0.001193 0.000001 0.005553 0.380780 -0.028595 2 N 0.004137 -0.004947 0.004875 -0.050840 -0.067028 0.004874 3 C -0.000157 -0.000026 -0.000129 -0.002427 -0.005735 0.000003 4 C 0.000056 -0.000011 0.000017 -0.002462 -0.000129 0.000013 5 H -0.000001 0.000000 0.000000 -0.000119 0.000009 0.000000 6 H -0.000003 0.000002 0.000008 0.003181 -0.000010 0.000000 7 H -0.000001 0.000001 -0.000001 0.000092 0.000059 -0.000001 8 C 0.000352 -0.000017 -0.000031 0.000174 0.000619 -0.000011 9 H 0.000167 0.000002 0.000025 0.004960 -0.000016 0.000000 10 H 0.000010 0.000000 0.000001 -0.000223 -0.000031 0.000001 11 H 0.000541 0.000003 0.000012 -0.000095 0.000344 0.000010 12 H -0.000020 0.000007 0.000004 0.000287 0.000197 -0.000226 13 C -0.027478 -0.030725 -0.028624 0.385001 0.003763 -0.000130 14 C 0.005791 -0.005928 0.002306 -0.051379 -0.000105 0.000017 15 H -0.000193 -0.000049 -0.000043 -0.003706 0.000000 -0.000001 16 H -0.000100 -0.000023 0.001185 -0.002751 0.000005 0.000000 17 H -0.000029 0.003784 0.000005 0.005481 -0.000073 0.000008 18 C 0.363938 0.370966 0.351282 -0.045242 0.000619 -0.000031 19 H 0.566427 -0.030538 -0.026059 -0.004218 -0.000236 0.000012 20 H -0.030538 0.579166 -0.032009 0.005513 -0.000406 0.000026 21 H -0.026059 -0.032009 0.598176 -0.003296 -0.000011 0.000001 22 H -0.004218 0.005513 -0.003296 0.628725 -0.000246 0.000004 23 C -0.000236 -0.000406 -0.000011 -0.000246 5.159057 0.351290 24 H 0.000012 0.000026 0.000001 0.000004 0.351290 0.598161 25 H 0.000529 0.000174 0.000010 -0.000020 0.363907 -0.026029 26 H 0.000003 0.000002 0.000000 0.000007 0.370944 -0.032032 27 C 0.000032 -0.000050 0.000013 -0.000281 -0.076928 0.002332 28 H -0.000001 0.000007 0.000000 0.000006 0.000349 0.001177 29 H 0.000000 0.000001 0.000000 0.000011 -0.005750 -0.000001 30 H -0.000003 -0.000011 -0.000001 -0.000042 0.005256 -0.000045 31 H -0.000092 0.004982 -0.000226 0.000289 -0.045297 -0.003349 25 26 27 28 29 30 1 C -0.027494 -0.030723 0.359274 -0.024491 -0.030928 -0.027623 2 N 0.004141 -0.004880 -0.057997 0.004261 -0.004915 0.000423 3 C 0.000081 0.001171 -0.006933 0.000041 0.002541 -0.000050 4 C 0.000032 -0.000049 0.001594 0.000020 -0.001059 -0.000863 5 H -0.000001 0.000007 -0.000104 0.000001 0.000094 0.000033 6 H 0.000000 0.000001 -0.000006 -0.000002 0.000019 -0.000001 7 H -0.000003 -0.000011 0.001526 0.000035 0.000841 0.001609 8 C -0.000237 -0.000399 -0.000106 0.000005 -0.000072 0.000000 9 H 0.000003 0.000002 -0.000011 0.000000 0.000002 0.000001 10 H 0.000012 0.000025 0.000017 0.000000 0.000008 -0.000001 11 H 0.000528 0.000165 0.000056 -0.000001 -0.000003 -0.000001 12 H -0.000096 0.004949 -0.002479 -0.000117 0.003172 0.000094 13 C -0.000162 -0.000027 -0.001147 -0.000006 -0.000010 0.000179 14 C 0.000057 -0.000011 0.001606 -0.000104 -0.000007 0.001512 15 H -0.000001 0.000001 -0.000853 0.000032 -0.000001 0.001598 16 H -0.000001 0.000000 0.000019 0.000001 -0.000002 0.000034 17 H -0.000003 0.000002 -0.001043 0.000094 0.000019 0.000821 18 C 0.000361 -0.000017 -0.000123 0.000009 -0.000010 0.000059 19 H 0.000529 0.000003 0.000032 -0.000001 0.000000 -0.000003 20 H 0.000174 0.000002 -0.000050 0.000007 0.000001 -0.000011 21 H 0.000010 0.000000 0.000013 0.000000 0.000000 -0.000001 22 H -0.000020 0.000007 -0.000281 0.000006 0.000011 -0.000042 23 C 0.363907 0.370944 -0.076928 0.000349 -0.005750 0.005256 24 H -0.026029 -0.032032 0.002332 0.001177 -0.000001 -0.000045 25 H 0.566280 -0.030510 0.005793 -0.000100 -0.000029 -0.000193 26 H -0.030510 0.579228 -0.005961 -0.000028 0.003826 -0.000048 27 C 0.005793 -0.005961 5.191083 0.352699 0.370865 0.366224 28 H -0.000100 -0.000028 0.352699 0.592526 -0.031849 -0.027586 29 H -0.000029 0.003826 0.370865 -0.031849 0.579478 -0.031983 30 H -0.000193 -0.000048 0.366224 -0.027586 -0.031983 0.567702 31 H -0.004177 0.005517 -0.051358 -0.002794 0.005484 -0.003693 31 1 C 0.385012 2 N -0.050874 3 C 0.005555 4 C -0.000281 5 H 0.000006 6 H 0.000011 7 H -0.000041 8 C -0.000246 9 H 0.000007 10 H 0.000004 11 H -0.000019 12 H 0.000287 13 C -0.002416 14 C -0.002469 15 H 0.000091 16 H -0.000120 17 H 0.003225 18 C 0.000126 19 H -0.000092 20 H 0.004982 21 H -0.000226 22 H 0.000289 23 C -0.045297 24 H -0.003349 25 H -0.004177 26 H 0.005517 27 C -0.051358 28 H -0.002794 29 H 0.005484 30 H -0.003693 31 H 0.628798 Mulliken charges: 1 1 C 0.040015 2 N -0.378574 3 C 0.040036 4 C -0.447566 5 H 0.135755 6 H 0.140250 7 H 0.146499 8 C -0.435466 9 H 0.138871 10 H 0.132637 11 H 0.147162 12 H 0.127991 13 C 0.039801 14 C -0.447741 15 H 0.146539 16 H 0.135826 17 H 0.140289 18 C -0.435163 19 H 0.147060 20 H 0.138911 21 H 0.132511 22 H 0.128062 23 C -0.435195 24 H 0.132523 25 H 0.147146 26 H 0.138845 27 C -0.447752 28 H 0.135816 29 H 0.140255 30 H 0.146600 31 H 0.128059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168074 2 N -0.378574 3 C 0.168027 4 C -0.025062 8 C -0.016796 13 C 0.167863 14 C -0.025088 18 C -0.016681 23 C -0.016681 27 C -0.025080 APT charges: 1 1 C 0.431777 2 N -0.740789 3 C 0.432385 4 C -0.000521 5 H -0.038373 6 H -0.019432 7 H -0.019352 8 C 0.031798 9 H -0.020647 10 H -0.040987 11 H -0.018966 12 H -0.058822 13 C 0.431816 14 C -0.000364 15 H -0.019437 16 H -0.038326 17 H -0.019375 18 C 0.032115 19 H -0.019137 20 H -0.020681 21 H -0.041122 22 H -0.058708 23 C 0.031881 24 H -0.041088 25 H -0.018929 26 H -0.020751 27 C -0.000051 28 H -0.038348 29 H -0.019435 30 H -0.019434 31 H -0.058696 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.373081 2 N -0.740789 3 C 0.373563 4 C -0.077677 8 C -0.048803 13 C 0.373108 14 C -0.077503 18 C -0.048825 23 C -0.048887 27 C -0.077269 Electronic spatial extent (au): = 1722.4592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0008 Z= -0.3140 Tot= 0.3140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3070 YY= -66.3081 ZZ= -68.9739 XY= 0.0004 XZ= -0.0076 YZ= -0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8893 YY= 0.8882 ZZ= -1.7775 XY= 0.0004 XZ= -0.0076 YZ= -0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8864 YYY= 1.8731 ZZZ= 1.6042 XYY= -2.8932 XXY= -1.8869 XXZ= -0.1291 XZZ= -0.0030 YZZ= 0.0074 YYZ= -0.1466 XYZ= 0.0223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.2901 YYYY= -889.5998 ZZZZ= -594.9585 XXXY= 0.0029 XXXZ= 0.9568 YYYX= 0.0394 YYYZ= -0.7712 ZZZX= -0.0137 ZZZY= 0.0621 XXYY= -296.6744 XXZZ= -257.8977 YYZZ= -257.7787 XXYZ= 0.6404 YYXZ= -1.0622 ZZXY= -0.0054 N-N= 6.178945848806D+02 E-N=-2.184374876374D+03 KE= 4.061917536301D+02 Exact polarizability: 105.634 0.003 105.625 -0.005 0.002 97.280 Approx polarizability: 143.160 0.006 143.161 -0.007 -0.023 131.470 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -25.2357 -7.9963 -0.0007 -0.0005 0.0004 12.2231 Low frequencies --- 72.7082 80.4180 84.8037 Diagonal vibrational polarizability: 4.1030324 4.1030185 8.4839607 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 -- 72.5392 80.2346 84.7543 Red. masses -- 2.8125 2.5785 2.5718 Frc consts -- 0.0087 0.0098 0.0109 IR Inten -- 0.1971 0.0116 0.0092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.07 2 7 0.00 0.00 0.14 0.01 0.00 -0.05 0.00 0.01 -0.01 3 6 0.00 0.00 0.07 0.00 0.00 0.05 0.01 0.00 -0.02 4 6 0.10 -0.11 0.00 -0.06 -0.05 0.07 -0.06 0.15 0.04 5 1 0.10 -0.11 -0.01 -0.08 -0.03 0.13 -0.05 0.14 0.02 6 1 0.10 -0.12 -0.10 -0.05 -0.05 0.03 -0.09 0.16 0.17 7 1 0.14 -0.18 0.07 -0.11 -0.10 0.05 -0.08 0.27 -0.02 8 6 -0.08 0.11 -0.03 0.06 0.06 0.08 0.06 -0.16 0.07 9 1 -0.09 0.11 -0.15 0.10 0.06 0.06 0.09 -0.16 0.24 10 1 -0.07 0.10 -0.05 0.04 0.08 0.15 0.05 -0.13 0.04 11 1 -0.15 0.21 0.03 0.11 0.07 0.07 0.11 -0.31 0.01 12 1 -0.01 0.00 0.18 -0.01 0.00 0.08 0.03 0.00 -0.18 13 6 0.00 -0.01 0.02 0.00 0.00 -0.07 0.00 0.00 -0.05 14 6 -0.06 -0.08 -0.03 0.21 -0.04 0.01 -0.02 -0.04 -0.08 15 1 -0.06 -0.16 0.02 0.36 -0.10 -0.06 -0.03 -0.07 -0.06 16 1 -0.10 -0.09 -0.10 0.18 -0.04 -0.03 -0.01 -0.04 -0.11 17 1 -0.05 -0.05 -0.03 0.24 0.00 0.20 -0.02 -0.05 -0.07 18 6 0.04 0.07 -0.05 -0.21 0.05 0.04 0.02 0.05 -0.09 19 1 0.08 0.14 -0.02 -0.40 0.11 -0.03 0.05 0.07 -0.07 20 1 0.04 0.07 -0.07 -0.23 0.02 0.26 0.03 0.08 -0.10 21 1 0.04 0.06 -0.13 -0.17 0.05 -0.01 -0.01 0.05 -0.13 22 1 0.00 -0.01 0.04 -0.02 -0.02 -0.26 0.00 0.00 -0.04 23 6 -0.04 -0.16 -0.09 -0.02 -0.04 -0.06 -0.15 -0.08 0.03 24 1 -0.02 -0.11 -0.13 -0.01 -0.01 -0.05 -0.12 -0.06 0.12 25 1 -0.12 -0.30 -0.02 -0.07 -0.08 -0.04 -0.28 -0.14 0.07 26 1 -0.01 -0.20 -0.25 0.00 -0.07 -0.12 -0.14 -0.09 -0.13 27 6 0.03 0.18 -0.05 0.02 0.03 -0.05 0.13 0.07 0.04 28 1 0.04 0.18 -0.09 0.01 0.01 -0.05 0.12 0.05 0.11 29 1 0.04 0.19 -0.16 0.01 0.05 -0.09 0.12 0.11 -0.09 30 1 0.07 0.27 0.03 0.05 0.05 -0.04 0.24 0.12 0.07 31 1 0.00 -0.01 0.16 0.00 -0.01 0.01 0.01 -0.02 0.20 4 5 6 A A A Frequencies -- 125.7267 197.7965 200.9831 Red. masses -- 2.6796 2.4446 2.5042 Frc consts -- 0.0250 0.0564 0.0596 IR Inten -- 2.2445 0.0320 0.0410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.04 -0.08 -0.01 0.03 0.00 0.01 2 7 0.00 0.00 0.15 0.07 -0.03 0.00 -0.03 -0.07 0.00 3 6 0.01 0.00 -0.01 0.06 0.02 0.00 -0.07 0.01 -0.01 4 6 0.08 0.14 -0.02 0.10 0.08 -0.01 -0.07 0.14 0.01 5 1 0.09 0.13 -0.12 0.05 0.17 -0.04 -0.17 0.32 0.03 6 1 0.06 0.15 0.09 0.19 0.10 -0.02 0.13 0.19 0.02 7 1 0.12 0.24 -0.02 0.09 0.03 0.00 -0.15 0.03 -0.02 8 6 -0.06 -0.12 -0.03 0.09 0.08 0.00 -0.04 0.13 -0.01 9 1 -0.04 -0.12 0.08 0.19 0.10 0.03 0.13 0.16 0.00 10 1 -0.06 -0.10 -0.16 0.04 0.18 0.00 -0.12 0.28 -0.03 11 1 -0.12 -0.24 -0.03 0.07 0.02 -0.01 -0.09 0.05 -0.01 12 1 0.01 0.00 -0.11 -0.01 0.01 -0.01 -0.17 0.00 -0.03 13 6 0.00 -0.01 0.00 -0.03 -0.02 0.01 -0.03 -0.08 0.00 14 6 0.07 -0.13 -0.01 -0.13 0.07 0.00 -0.06 -0.11 -0.02 15 1 0.13 -0.23 -0.01 -0.08 -0.04 0.02 -0.06 -0.17 0.01 16 1 0.04 -0.14 -0.12 -0.33 0.07 0.00 -0.11 -0.11 -0.06 17 1 0.08 -0.11 0.08 -0.08 0.25 -0.01 -0.05 -0.07 -0.02 18 6 -0.06 0.10 -0.03 -0.13 0.09 0.01 -0.04 -0.09 0.01 19 1 -0.13 0.24 -0.03 -0.03 -0.06 0.01 -0.08 -0.07 0.00 20 1 -0.07 0.06 0.09 -0.05 0.34 -0.06 -0.06 -0.13 0.05 21 1 -0.01 0.09 -0.16 -0.40 0.10 0.06 0.00 -0.10 0.00 22 1 0.00 -0.01 -0.08 -0.07 -0.13 0.03 -0.03 -0.07 0.01 23 6 0.13 0.01 -0.02 -0.02 -0.11 -0.01 0.15 0.02 0.00 24 1 0.09 -0.03 -0.16 -0.07 -0.19 -0.03 0.26 0.19 0.03 25 1 0.30 0.02 -0.03 0.04 -0.12 0.00 0.03 0.01 0.01 26 1 0.09 0.05 0.11 -0.08 -0.04 -0.02 0.28 -0.12 -0.04 27 6 -0.16 0.00 -0.01 -0.01 -0.13 0.01 0.15 0.02 0.01 28 1 -0.16 0.02 -0.11 -0.06 -0.23 0.04 0.23 0.16 0.02 29 1 -0.16 -0.02 0.09 -0.08 -0.06 0.04 0.26 -0.10 0.00 30 1 -0.26 -0.01 -0.01 0.06 -0.16 -0.02 0.06 0.01 0.01 31 1 0.00 0.01 -0.09 0.08 -0.12 -0.02 -0.04 0.08 0.02 7 8 9 A A A Frequencies -- 224.9071 230.1467 236.1723 Red. masses -- 1.0539 1.0664 1.0475 Frc consts -- 0.0314 0.0333 0.0344 IR Inten -- 0.0063 0.0165 0.0176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 5 1 0.02 -0.04 -0.02 0.03 -0.04 -0.03 0.20 -0.34 -0.15 6 1 -0.06 -0.01 0.03 -0.05 -0.01 0.03 -0.35 -0.09 0.13 7 1 0.01 0.05 0.00 0.03 0.06 0.00 0.17 0.30 0.00 8 6 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.04 0.00 9 1 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.37 0.11 0.21 10 1 -0.02 0.03 -0.01 0.00 -0.02 -0.02 -0.14 0.36 -0.18 11 1 -0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.13 -0.31 -0.02 12 1 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.04 -0.03 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 15 1 -0.17 0.27 0.00 0.01 0.02 0.00 -0.07 0.06 0.00 16 1 0.41 -0.02 0.14 0.03 0.01 0.01 0.04 0.01 0.02 17 1 -0.09 -0.37 -0.12 0.01 0.00 0.01 -0.04 -0.05 -0.05 18 6 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 19 1 0.20 -0.30 0.02 0.04 -0.02 0.01 -0.09 0.07 -0.01 20 1 0.09 0.36 -0.22 0.02 0.06 -0.04 -0.04 -0.12 0.08 21 1 -0.39 0.05 0.19 -0.04 0.02 0.02 0.10 -0.02 -0.04 22 1 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 23 6 0.01 -0.01 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 24 1 0.01 -0.01 -0.03 0.28 0.37 0.22 -0.01 -0.01 -0.01 25 1 0.04 -0.01 0.00 -0.43 -0.05 0.02 0.01 0.00 0.00 26 1 0.01 0.00 0.01 0.32 -0.33 -0.28 -0.01 0.01 0.01 27 6 0.00 0.01 0.00 -0.05 -0.03 0.01 0.00 0.00 0.00 28 1 0.05 0.09 -0.04 -0.17 -0.26 0.10 0.00 0.00 0.00 29 1 0.06 -0.06 0.03 -0.21 0.17 -0.05 0.00 0.00 -0.01 30 1 -0.09 0.00 0.00 0.20 -0.02 0.00 0.01 0.00 0.00 31 1 -0.01 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 252.6481 260.9559 264.8462 Red. masses -- 1.1223 1.1318 1.1274 Frc consts -- 0.0422 0.0454 0.0466 IR Inten -- 0.1729 0.0693 0.2290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.00 2 7 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 3 6 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 4 6 -0.05 -0.02 0.00 -0.01 0.00 0.01 -0.03 0.04 0.03 5 1 0.01 -0.11 -0.01 0.06 -0.12 -0.04 0.14 -0.24 -0.09 6 1 -0.16 -0.03 0.04 -0.15 -0.02 0.07 -0.36 -0.01 0.22 7 1 -0.02 0.08 -0.01 0.04 0.14 0.00 0.08 0.39 -0.01 8 6 -0.03 0.00 -0.01 -0.02 0.00 0.00 -0.03 0.03 -0.02 9 1 0.05 0.02 0.04 -0.10 -0.02 -0.05 -0.32 -0.03 -0.27 10 1 -0.07 0.08 -0.07 0.02 -0.08 0.02 0.11 -0.25 0.13 11 1 -0.08 -0.08 -0.01 0.00 0.07 0.01 0.07 0.38 0.02 12 1 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 13 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 14 6 0.05 0.00 0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 15 1 0.31 -0.32 -0.01 0.09 -0.02 -0.01 -0.04 0.00 0.01 16 1 -0.32 -0.02 -0.12 -0.09 0.04 0.00 0.00 -0.01 0.00 17 1 0.18 0.34 0.23 0.05 0.15 0.05 -0.02 -0.03 -0.03 18 6 0.04 0.00 -0.02 0.02 0.03 -0.01 -0.02 0.00 0.01 19 1 0.27 -0.26 0.02 0.02 0.06 0.00 -0.06 0.03 0.00 20 1 0.13 0.26 -0.26 0.01 0.02 -0.01 -0.03 -0.03 0.05 21 1 -0.25 0.02 0.13 0.02 0.03 -0.04 0.01 0.00 -0.02 22 1 0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 23 6 0.01 0.02 0.01 -0.01 -0.04 -0.03 0.03 -0.02 0.00 24 1 -0.02 -0.03 -0.03 0.08 0.10 0.04 -0.03 -0.10 -0.07 25 1 0.09 0.04 -0.01 -0.20 -0.11 0.01 0.15 -0.01 -0.01 26 1 -0.02 0.06 0.08 0.10 -0.17 -0.18 -0.03 0.05 0.07 27 6 0.01 0.02 -0.01 0.01 -0.05 0.02 0.04 -0.02 0.00 28 1 -0.01 -0.03 0.02 0.21 0.34 -0.13 -0.02 -0.14 0.08 29 1 -0.02 0.06 -0.06 0.29 -0.40 0.25 -0.04 0.08 -0.08 30 1 0.08 0.04 0.00 -0.45 -0.14 -0.01 0.20 -0.01 0.00 31 1 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 313.0219 334.0719 336.4759 Red. masses -- 1.9851 2.6971 2.7038 Frc consts -- 0.1146 0.1773 0.1804 IR Inten -- 0.0551 0.0777 0.0784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.02 0.03 -0.15 -0.03 -0.01 -0.03 2 7 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 -0.01 0.00 3 6 0.04 0.00 -0.01 -0.01 0.02 0.05 -0.03 -0.01 0.14 4 6 0.10 0.03 -0.03 0.05 0.00 0.02 0.18 0.05 0.09 5 1 0.17 -0.07 -0.17 0.05 0.00 -0.03 0.17 0.11 -0.16 6 1 0.00 0.01 0.03 0.06 0.00 -0.02 0.27 0.07 0.11 7 1 0.22 0.16 0.00 0.10 -0.03 0.07 0.35 0.09 0.21 8 6 0.12 0.03 0.04 -0.05 -0.02 0.03 -0.14 -0.03 0.09 9 1 0.02 0.01 -0.06 -0.06 -0.02 0.09 -0.17 -0.03 0.10 10 1 0.15 -0.07 0.23 -0.05 -0.02 -0.06 -0.12 -0.05 -0.05 11 1 0.27 0.19 0.00 -0.11 -0.08 0.04 -0.26 -0.07 0.14 12 1 0.02 0.00 -0.01 0.01 0.03 0.05 -0.04 -0.01 0.17 13 6 -0.02 -0.03 -0.01 -0.01 0.03 0.10 -0.03 -0.02 -0.11 14 6 -0.03 -0.11 -0.03 -0.02 -0.13 0.06 0.04 0.12 -0.06 15 1 0.00 -0.25 0.01 -0.06 -0.25 0.15 0.11 0.23 -0.17 16 1 -0.12 -0.12 -0.17 0.04 -0.14 -0.12 0.01 0.13 0.10 17 1 -0.01 -0.04 0.01 -0.05 -0.21 0.10 0.06 0.17 -0.04 18 6 -0.03 -0.11 0.04 0.04 0.09 0.06 -0.04 -0.12 -0.07 19 1 -0.01 -0.29 0.01 0.07 0.16 0.10 -0.03 -0.24 -0.11 20 1 -0.01 -0.06 -0.02 0.04 0.11 0.05 -0.04 -0.14 -0.12 21 1 -0.10 -0.09 0.21 0.01 0.09 -0.02 -0.01 -0.11 0.07 22 1 -0.01 -0.01 -0.01 0.00 0.05 0.12 -0.02 -0.01 -0.13 23 6 -0.08 0.08 0.04 -0.10 0.11 -0.09 -0.01 0.03 -0.02 24 1 -0.03 0.14 0.21 -0.11 0.08 0.06 -0.02 0.02 -0.01 25 1 -0.27 0.15 0.00 -0.21 0.20 -0.14 0.00 0.06 -0.03 26 1 -0.04 0.03 -0.04 -0.13 0.14 -0.12 -0.01 0.03 0.02 27 6 -0.07 0.07 -0.04 0.12 -0.13 -0.09 0.04 -0.02 -0.03 28 1 -0.03 0.18 -0.17 0.15 -0.12 0.16 0.05 -0.02 0.06 29 1 -0.01 0.00 0.03 0.17 -0.18 -0.09 0.05 -0.03 -0.08 30 1 -0.25 0.10 0.00 0.25 -0.27 -0.22 0.11 -0.03 -0.04 31 1 0.00 0.02 -0.01 -0.01 0.03 -0.17 -0.04 0.01 -0.04 16 17 18 A A A Frequencies -- 383.6592 385.5077 453.4266 Red. masses -- 2.0922 2.0946 2.3197 Frc consts -- 0.1814 0.1834 0.2810 IR Inten -- 0.0818 0.0777 0.2725 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.04 -0.06 -0.04 -0.01 0.06 0.12 0.00 2 7 0.07 -0.07 0.00 -0.07 -0.07 0.00 0.00 0.00 0.04 3 6 0.05 -0.06 0.02 -0.09 -0.04 -0.03 0.08 -0.11 0.00 4 6 -0.03 0.02 0.09 0.04 0.01 -0.09 0.00 0.02 0.09 5 1 -0.06 0.07 0.16 0.07 -0.02 -0.27 -0.05 0.11 0.14 6 1 0.00 0.04 0.21 0.05 0.01 -0.09 0.06 0.05 0.26 7 1 -0.14 0.06 -0.01 0.19 0.06 0.00 -0.13 0.09 -0.04 8 6 -0.04 0.01 -0.08 0.07 0.03 0.08 0.06 0.02 -0.10 9 1 0.01 0.02 -0.17 0.07 0.03 0.05 0.16 0.05 -0.26 10 1 -0.06 0.06 -0.21 0.05 0.01 0.33 0.01 0.12 -0.11 11 1 -0.22 0.03 0.01 0.29 0.11 0.00 -0.05 0.11 -0.03 12 1 0.02 -0.07 0.03 -0.12 -0.05 -0.03 0.08 -0.10 0.00 13 6 0.03 -0.07 0.01 -0.08 -0.06 0.04 -0.13 -0.01 0.00 14 6 0.00 0.03 0.03 0.03 0.03 0.13 0.02 -0.01 0.09 15 1 -0.02 0.12 0.00 0.12 0.17 -0.01 0.14 0.06 -0.04 16 1 -0.01 0.04 0.16 0.11 0.04 0.27 0.12 -0.01 0.14 17 1 0.00 0.05 -0.03 0.03 -0.01 0.23 0.02 -0.08 0.27 18 6 0.00 0.05 -0.03 0.03 0.06 -0.11 -0.01 -0.06 -0.10 19 1 -0.02 0.18 0.00 0.15 0.29 0.01 0.12 -0.02 -0.03 20 1 0.00 0.08 0.04 0.02 0.03 -0.19 -0.04 -0.16 -0.26 21 1 -0.03 0.03 -0.18 0.07 0.04 -0.35 0.10 -0.07 -0.11 22 1 0.02 -0.12 0.02 -0.07 -0.05 0.04 -0.13 -0.02 0.00 23 6 -0.05 0.06 0.11 0.02 0.01 0.03 -0.05 0.04 -0.10 24 1 -0.02 0.07 0.39 0.04 0.06 0.02 -0.11 -0.06 -0.11 25 1 -0.24 0.27 -0.01 0.04 0.08 -0.01 -0.07 -0.10 -0.03 26 1 -0.04 0.05 0.14 0.05 -0.02 0.12 -0.13 0.12 -0.26 27 6 -0.02 0.04 -0.13 0.02 0.01 -0.03 -0.02 -0.01 0.09 28 1 0.00 0.11 -0.32 0.04 0.04 0.00 -0.07 -0.10 0.13 29 1 0.00 0.03 -0.18 0.04 0.00 -0.14 -0.07 0.03 0.27 30 1 -0.14 0.19 0.00 0.07 0.06 0.01 -0.02 -0.15 -0.04 31 1 0.06 -0.10 -0.04 -0.09 -0.01 0.00 0.05 0.12 0.00 19 20 21 A A A Frequencies -- 524.9529 555.0607 556.1186 Red. masses -- 3.7860 2.3587 2.3584 Frc consts -- 0.6147 0.4282 0.4297 IR Inten -- 18.3316 3.2038 3.2584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.05 -0.10 -0.09 0.00 0.17 0.00 0.00 2 7 0.00 0.00 0.40 0.00 0.10 0.00 0.10 0.00 0.00 3 6 0.00 0.04 -0.05 0.09 0.06 0.00 0.02 0.20 0.00 4 6 -0.08 -0.01 -0.07 0.02 0.00 0.05 -0.04 0.00 -0.07 5 1 -0.06 -0.09 0.16 0.02 -0.01 0.18 0.05 -0.16 0.08 6 1 -0.18 -0.05 -0.16 -0.01 -0.01 0.03 -0.19 -0.06 -0.34 7 1 -0.22 -0.10 -0.14 -0.06 -0.03 0.00 -0.02 -0.14 -0.01 8 6 0.06 0.00 -0.02 0.05 0.00 -0.06 -0.07 0.01 0.07 9 1 0.07 0.00 0.01 0.02 -0.01 -0.04 -0.28 -0.04 0.32 10 1 0.06 -0.01 0.11 0.06 -0.01 -0.15 0.04 -0.16 -0.08 11 1 0.21 0.02 -0.09 -0.02 -0.03 -0.03 -0.07 -0.15 0.03 12 1 -0.01 0.04 -0.11 0.15 0.07 0.00 -0.09 0.18 0.00 13 6 0.03 -0.02 -0.05 -0.14 0.15 -0.01 -0.07 -0.03 0.00 14 6 0.03 0.08 -0.06 -0.02 -0.02 0.04 -0.02 -0.03 0.08 15 1 0.02 0.24 -0.14 0.09 -0.11 0.01 0.06 0.01 0.01 16 1 -0.04 0.09 0.16 0.15 -0.03 -0.16 0.06 -0.03 0.10 17 1 0.05 0.18 -0.16 -0.04 -0.18 0.29 -0.02 -0.09 0.19 18 6 -0.03 -0.06 -0.03 -0.02 -0.03 -0.03 -0.04 -0.06 -0.08 19 1 -0.08 -0.19 -0.09 0.09 -0.13 -0.01 0.03 -0.04 -0.04 20 1 -0.03 -0.07 0.00 -0.08 -0.22 -0.25 -0.07 -0.14 -0.19 21 1 -0.03 -0.04 0.11 0.16 -0.01 0.15 0.04 -0.06 -0.09 22 1 0.03 -0.01 -0.11 -0.16 0.09 0.00 -0.11 -0.14 0.01 23 6 -0.03 0.05 -0.02 0.03 -0.08 0.09 0.01 -0.01 0.02 24 1 -0.02 0.05 0.11 0.11 0.07 0.00 -0.04 -0.12 0.17 25 1 -0.12 0.17 -0.09 0.12 0.02 0.04 -0.11 -0.01 0.02 26 1 -0.04 0.06 0.00 0.15 -0.20 0.29 -0.09 0.09 -0.12 27 6 0.05 -0.07 -0.06 0.02 -0.04 -0.09 0.00 0.00 -0.01 28 1 0.10 -0.01 0.16 0.10 0.09 -0.02 -0.06 -0.08 -0.19 29 1 0.13 -0.13 -0.16 0.12 -0.11 -0.31 -0.09 0.08 0.15 30 1 0.19 -0.14 -0.14 0.08 0.06 -0.01 -0.11 0.01 0.01 31 1 -0.02 -0.03 -0.11 -0.03 -0.19 0.00 0.18 0.00 0.00 22 23 24 A A A Frequencies -- 671.4847 852.9193 853.2517 Red. masses -- 2.4843 2.4334 2.4394 Frc consts -- 0.6600 1.0430 1.0464 IR Inten -- 0.5876 0.8463 0.8645 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 -0.01 0.02 0.14 0.03 0.03 0.04 0.01 2 7 0.00 0.00 0.05 -0.06 0.10 0.00 -0.10 -0.06 0.00 3 6 -0.09 -0.15 0.00 -0.04 0.00 -0.01 -0.10 0.09 -0.03 4 6 -0.04 -0.01 -0.07 0.00 -0.01 0.03 0.06 0.01 0.16 5 1 -0.10 0.11 -0.28 -0.01 0.03 -0.05 0.14 -0.13 0.21 6 1 0.09 0.04 0.09 0.06 0.00 0.07 -0.03 -0.04 -0.09 7 1 0.03 0.10 -0.05 0.05 0.01 0.06 0.17 -0.15 0.31 8 6 -0.05 0.00 0.06 0.00 -0.02 -0.02 0.07 0.00 -0.13 9 1 0.11 0.04 -0.08 0.09 0.00 -0.06 -0.04 -0.03 0.11 10 1 -0.15 0.13 0.25 -0.04 0.04 0.07 0.13 -0.12 -0.09 11 1 0.03 0.11 0.05 0.07 0.01 -0.05 0.26 -0.16 -0.27 12 1 -0.07 -0.15 0.00 0.09 0.02 0.00 -0.24 0.06 -0.04 13 6 -0.08 0.16 -0.01 0.11 0.02 -0.02 -0.08 -0.05 0.02 14 6 0.02 0.04 -0.07 -0.01 -0.04 0.13 0.02 0.02 -0.11 15 1 0.07 -0.07 -0.05 -0.18 -0.04 0.25 0.13 0.08 -0.21 16 1 0.14 0.03 -0.28 -0.18 -0.04 0.20 0.07 0.03 -0.06 17 1 -0.01 -0.10 0.09 -0.01 0.07 -0.12 0.04 0.02 -0.01 18 6 0.03 0.05 0.06 -0.02 -0.06 -0.10 0.03 0.02 0.09 19 1 0.07 -0.07 0.05 -0.21 -0.09 -0.21 0.15 0.13 0.17 20 1 -0.03 -0.12 -0.08 0.01 0.08 0.12 0.04 0.05 0.00 21 1 0.19 0.06 0.25 -0.17 -0.06 -0.12 0.04 0.02 -0.02 22 1 -0.09 0.13 -0.01 0.17 0.20 -0.05 -0.07 0.00 0.03 23 6 0.03 -0.04 0.06 0.02 -0.06 0.13 0.03 -0.02 0.05 24 1 -0.04 -0.19 0.25 -0.02 -0.12 0.04 -0.03 -0.14 0.11 25 1 -0.10 -0.03 0.05 0.02 -0.29 0.26 -0.04 -0.11 0.10 26 1 -0.09 0.08 -0.08 -0.01 -0.02 -0.06 -0.06 0.07 -0.11 27 6 0.03 -0.03 -0.07 0.02 -0.04 -0.15 0.03 -0.01 -0.06 28 1 -0.05 -0.14 -0.27 -0.03 -0.15 -0.15 -0.04 -0.12 -0.15 29 1 -0.08 0.06 0.09 -0.03 -0.02 0.05 -0.06 0.05 0.11 30 1 -0.09 -0.02 -0.05 -0.02 -0.22 -0.30 -0.05 -0.07 -0.10 31 1 0.16 0.01 -0.01 -0.02 0.17 0.04 -0.09 0.18 0.02 25 26 27 A A A Frequencies -- 900.0101 923.1054 924.7063 Red. masses -- 2.3547 1.2926 1.4533 Frc consts -- 1.1238 0.6490 0.7322 IR Inten -- 2.1024 0.3186 0.0933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 0.03 0.00 0.00 0.03 0.01 -0.02 0.08 2 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.13 -0.02 0.03 -0.01 0.00 0.05 0.00 0.00 0.02 4 6 -0.01 0.01 -0.11 -0.04 0.03 0.00 -0.02 0.01 0.00 5 1 -0.03 0.03 0.05 0.01 -0.05 -0.13 0.01 -0.02 -0.04 6 1 -0.06 0.02 0.01 -0.03 0.00 -0.25 -0.01 0.00 -0.10 7 1 -0.19 0.08 -0.28 0.14 -0.10 0.18 0.05 -0.04 0.07 8 6 -0.01 0.02 0.09 0.05 -0.03 0.00 0.02 -0.01 0.00 9 1 -0.08 0.01 -0.01 0.08 -0.02 -0.23 0.03 -0.01 -0.08 10 1 0.02 0.01 -0.11 0.02 0.04 -0.13 0.00 0.02 -0.04 11 1 -0.25 0.07 0.22 -0.16 0.10 0.14 -0.05 0.04 0.04 12 1 0.17 -0.01 0.05 0.01 0.00 -0.15 0.00 0.00 -0.06 13 6 -0.08 -0.11 0.03 0.01 0.01 0.06 -0.01 -0.01 -0.07 14 6 0.02 0.00 -0.11 0.06 0.03 -0.01 -0.05 -0.05 0.01 15 1 0.16 0.13 -0.28 -0.19 -0.10 0.23 0.15 0.12 -0.21 16 1 0.05 0.01 0.04 -0.05 0.02 -0.17 -0.01 -0.03 0.26 17 1 0.04 0.04 0.01 0.03 0.03 -0.30 -0.01 0.03 0.22 18 6 0.02 0.00 0.09 -0.06 -0.03 0.00 0.06 0.05 0.01 19 1 0.18 0.18 0.22 0.21 0.11 0.17 -0.15 -0.13 -0.13 20 1 0.05 0.07 -0.01 -0.07 -0.08 -0.28 0.04 0.01 0.20 21 1 -0.01 -0.02 -0.11 0.03 -0.05 -0.17 0.06 0.07 0.24 22 1 -0.09 -0.14 0.06 -0.01 -0.01 -0.17 0.00 0.00 0.04 23 6 -0.01 -0.02 0.09 0.01 0.04 0.01 -0.01 0.09 -0.01 24 1 -0.01 0.02 -0.12 -0.04 -0.03 -0.07 -0.05 0.07 -0.26 25 1 0.07 -0.25 0.22 -0.02 -0.16 0.11 0.03 -0.25 0.18 26 1 0.04 -0.08 -0.01 -0.03 0.08 -0.20 0.00 0.07 -0.27 27 6 -0.01 -0.02 -0.11 -0.01 -0.04 0.00 0.01 -0.09 -0.01 28 1 -0.01 -0.05 0.04 0.03 0.05 -0.07 0.03 -0.01 -0.28 29 1 0.01 -0.06 0.00 0.02 -0.04 -0.21 -0.02 -0.01 -0.29 30 1 0.03 -0.20 -0.27 0.03 0.14 0.14 -0.02 0.24 0.26 31 1 -0.07 0.14 0.06 -0.01 0.02 -0.15 0.00 0.00 -0.10 28 29 30 A A A Frequencies -- 925.3966 939.6083 942.4834 Red. masses -- 1.4675 1.4146 1.2274 Frc consts -- 0.7404 0.7358 0.6424 IR Inten -- 0.0813 1.5211 0.0842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 0.01 -0.04 2 7 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.02 -0.01 -0.09 -0.02 0.01 0.06 -0.01 0.00 0.03 4 6 0.09 -0.03 0.01 -0.06 -0.04 -0.03 -0.03 -0.04 -0.03 5 1 0.03 0.02 0.32 -0.14 0.14 -0.32 -0.12 0.15 -0.20 6 1 -0.01 -0.02 0.30 0.14 0.03 0.16 0.13 0.03 0.25 7 1 -0.23 0.10 -0.28 0.06 0.12 0.00 -0.03 0.15 -0.10 8 6 -0.09 0.03 0.01 0.07 0.03 -0.04 0.03 0.04 -0.03 9 1 -0.05 0.04 0.28 -0.16 -0.03 0.14 -0.17 -0.01 0.22 10 1 -0.11 0.01 0.30 0.20 -0.16 -0.26 0.16 -0.16 -0.16 11 1 0.24 -0.09 -0.18 0.00 -0.14 -0.06 0.06 -0.16 -0.10 12 1 0.00 0.00 0.08 -0.05 0.01 0.31 -0.04 0.01 0.31 13 6 0.01 0.01 0.04 0.01 0.01 0.05 -0.01 -0.01 -0.03 14 6 0.03 0.03 -0.01 0.00 0.05 -0.02 0.01 -0.04 0.02 15 1 -0.08 -0.07 0.12 0.04 -0.08 0.01 -0.06 0.05 0.02 16 1 0.01 0.02 -0.16 0.13 0.04 -0.24 -0.11 -0.03 0.16 17 1 0.00 -0.02 -0.11 -0.03 -0.10 0.10 0.03 0.08 -0.12 18 6 -0.03 -0.03 -0.01 -0.01 -0.06 -0.03 0.00 0.04 0.02 19 1 0.08 0.07 0.07 -0.08 0.05 -0.04 0.07 -0.04 0.03 20 1 -0.02 0.00 -0.11 0.04 0.11 0.09 -0.04 -0.09 -0.10 21 1 -0.04 -0.04 -0.14 -0.18 -0.07 -0.20 0.13 0.05 0.13 22 1 0.00 0.00 -0.01 0.03 0.03 0.22 -0.02 -0.02 -0.17 23 6 -0.01 0.06 -0.01 -0.04 0.04 -0.03 0.05 -0.02 0.03 24 1 -0.03 0.05 -0.17 0.02 0.15 -0.18 -0.05 -0.20 0.16 25 1 0.02 -0.15 0.11 0.07 0.01 -0.01 -0.09 -0.10 0.08 26 1 0.00 0.04 -0.17 0.06 -0.06 0.05 -0.08 0.11 -0.17 27 6 0.01 -0.06 -0.01 0.04 -0.03 -0.02 -0.04 0.01 0.02 28 1 0.03 0.00 -0.17 -0.02 -0.11 -0.22 0.06 0.16 0.20 29 1 -0.01 -0.01 -0.20 -0.06 0.06 0.06 0.07 -0.08 -0.18 30 1 -0.01 0.16 0.17 -0.08 0.02 0.03 0.10 0.06 0.05 31 1 0.00 0.00 -0.07 0.01 -0.03 0.17 -0.01 0.04 -0.27 31 32 33 A A A Frequencies -- 943.7335 1035.2569 1036.0295 Red. masses -- 1.2223 1.7885 1.7852 Frc consts -- 0.6414 1.1294 1.1290 IR Inten -- 0.0263 15.9718 15.9020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.06 -0.05 -0.02 0.03 0.04 0.01 2 7 0.00 0.00 0.00 -0.09 0.14 0.00 0.14 0.10 0.00 3 6 0.00 0.00 -0.01 0.02 0.05 0.01 -0.07 0.00 -0.02 4 6 0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.06 -0.03 0.05 5 1 0.02 -0.03 0.03 -0.07 0.08 -0.10 -0.08 0.05 -0.28 6 1 -0.02 0.00 -0.05 0.10 0.01 0.12 0.14 0.01 0.03 7 1 0.01 -0.03 0.02 0.01 0.07 -0.03 0.20 0.00 0.24 8 6 -0.01 -0.01 0.01 -0.01 -0.03 0.00 -0.05 -0.02 -0.05 9 1 0.03 0.00 -0.05 0.13 0.00 -0.11 0.13 0.01 0.02 10 1 -0.03 0.04 0.03 -0.08 0.09 0.09 -0.14 0.08 0.27 11 1 -0.03 0.04 0.03 0.02 0.07 0.02 0.23 -0.01 -0.19 12 1 0.02 0.00 -0.07 0.30 0.10 0.04 0.06 0.03 -0.02 13 6 0.01 0.01 0.04 -0.05 -0.03 0.02 0.01 -0.07 0.02 14 6 -0.02 0.05 -0.03 0.01 -0.07 -0.04 -0.02 -0.01 -0.03 15 1 0.14 -0.06 -0.09 0.05 0.18 -0.19 0.10 0.05 -0.14 16 1 0.20 0.03 -0.22 -0.13 -0.04 0.30 0.04 -0.01 0.05 17 1 -0.04 -0.13 0.25 0.07 0.16 -0.09 0.00 -0.01 0.09 18 6 0.02 -0.06 -0.04 0.00 -0.06 0.04 -0.02 -0.01 0.03 19 1 -0.18 0.03 -0.11 0.08 0.19 0.15 0.11 0.05 0.11 20 1 0.08 0.17 0.23 0.07 0.15 0.03 -0.03 -0.04 -0.11 21 1 -0.24 -0.07 -0.18 -0.17 -0.09 -0.27 0.04 -0.02 -0.06 22 1 0.04 0.04 0.34 0.04 0.22 -0.01 -0.05 -0.24 0.04 23 6 0.05 -0.02 0.03 0.02 -0.04 -0.04 -0.05 0.01 0.02 24 1 -0.05 -0.21 0.18 0.02 -0.08 0.18 0.03 0.18 -0.21 25 1 -0.10 -0.10 0.07 -0.05 0.19 -0.17 0.12 -0.08 0.07 26 1 -0.09 0.13 -0.18 -0.03 0.03 0.08 0.10 -0.15 0.09 27 6 -0.05 0.01 0.03 0.03 -0.03 0.05 -0.05 0.01 -0.02 28 1 0.06 0.17 0.23 0.01 -0.03 -0.19 0.04 0.13 0.23 29 1 0.09 -0.10 -0.21 -0.04 0.06 -0.03 0.09 -0.12 -0.12 30 1 0.11 0.06 0.06 -0.06 0.16 0.22 0.11 -0.07 -0.10 31 1 -0.01 0.04 -0.28 0.07 -0.07 -0.03 0.24 -0.20 -0.02 34 35 36 A A A Frequencies -- 1133.4901 1137.6363 1138.3648 Red. masses -- 1.6439 2.1140 2.1082 Frc consts -- 1.2444 1.6120 1.6097 IR Inten -- 6.6429 0.4703 0.5716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 0.01 -0.01 0.18 -0.02 0.00 -0.09 2 7 0.00 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 3 6 0.03 0.09 0.04 0.00 0.00 0.00 -0.01 0.01 0.21 4 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.01 0.07 -0.08 5 1 -0.08 0.09 -0.12 -0.01 0.02 -0.02 0.04 -0.03 0.16 6 1 0.10 0.01 0.12 0.01 0.00 0.01 -0.22 0.00 -0.19 7 1 0.02 0.09 -0.03 0.01 0.00 0.01 -0.17 -0.03 -0.19 8 6 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.02 -0.07 -0.10 9 1 0.20 0.00 -0.13 -0.02 0.00 0.02 0.29 -0.01 -0.10 10 1 -0.14 0.12 0.17 0.02 -0.02 -0.01 -0.11 0.05 0.23 11 1 0.10 0.09 -0.04 0.00 -0.01 0.00 0.29 0.01 -0.22 12 1 0.25 0.13 0.08 0.00 0.00 -0.02 -0.02 0.01 0.39 13 6 0.06 -0.06 0.07 0.00 -0.02 -0.18 0.00 -0.02 -0.10 14 6 -0.01 0.03 -0.03 -0.05 0.04 0.07 -0.03 0.03 0.04 15 1 0.08 -0.03 -0.06 -0.04 -0.14 0.15 -0.02 -0.10 0.09 16 1 0.11 0.02 -0.09 0.05 0.02 -0.13 0.06 0.02 -0.11 17 1 -0.02 -0.06 0.09 -0.10 -0.17 0.18 -0.06 -0.11 0.12 18 6 -0.04 0.06 -0.04 0.03 -0.04 0.08 0.02 -0.02 0.04 19 1 0.00 -0.17 -0.08 0.13 0.20 0.19 0.07 0.11 0.10 20 1 -0.12 -0.21 -0.14 0.11 0.18 0.05 0.06 0.10 0.04 21 1 0.18 0.07 0.21 -0.04 -0.05 -0.17 -0.04 -0.03 -0.10 22 1 -0.01 -0.27 0.14 -0.02 -0.06 -0.32 -0.01 -0.05 -0.19 23 6 0.07 0.01 -0.04 0.06 0.01 -0.08 -0.02 0.00 0.04 24 1 -0.03 -0.19 0.20 0.01 -0.10 0.20 -0.02 0.00 -0.06 25 1 -0.15 0.07 -0.07 -0.13 0.21 -0.19 0.04 -0.12 0.11 26 1 -0.12 0.20 -0.14 -0.12 0.21 -0.09 0.04 -0.07 0.00 27 6 0.03 0.00 -0.02 -0.06 -0.02 -0.07 0.04 0.01 0.03 28 1 -0.04 -0.11 -0.10 0.01 0.06 0.15 0.00 -0.03 -0.08 29 1 -0.04 0.06 0.09 0.09 -0.17 -0.18 -0.06 0.11 0.11 30 1 -0.07 -0.05 -0.05 0.10 -0.11 -0.16 -0.07 0.05 0.07 31 1 -0.23 0.14 0.13 0.02 -0.04 0.34 -0.05 0.04 -0.16 37 38 39 A A A Frequencies -- 1149.4676 1189.0640 1189.7003 Red. masses -- 2.0565 2.1562 2.1510 Frc consts -- 1.6010 1.7962 1.7938 IR Inten -- 26.0858 51.6277 50.7017 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.13 -0.13 0.06 0.00 -0.02 -0.14 0.01 2 7 0.00 0.00 -0.06 0.10 0.00 0.00 0.00 -0.10 0.00 3 6 -0.02 -0.05 0.13 0.03 -0.11 -0.01 0.16 0.03 0.00 4 6 0.02 0.07 -0.05 -0.03 0.04 0.01 -0.08 0.00 0.03 5 1 0.08 -0.08 0.20 0.05 -0.09 -0.04 -0.06 0.02 -0.28 6 1 -0.20 0.00 -0.20 -0.05 0.01 -0.21 0.11 0.02 -0.12 7 1 -0.12 -0.07 -0.11 0.06 -0.10 0.13 0.17 0.01 0.19 8 6 0.00 -0.01 -0.06 -0.03 0.05 -0.01 -0.07 0.00 -0.03 9 1 0.07 0.00 0.02 -0.13 0.02 0.21 0.06 0.03 0.15 10 1 0.01 -0.03 0.07 0.05 -0.09 0.05 -0.11 0.03 0.24 11 1 0.15 -0.06 -0.14 0.06 -0.11 -0.10 0.17 0.00 -0.14 12 1 -0.16 -0.07 0.23 -0.11 -0.14 -0.04 0.13 0.02 -0.02 13 6 -0.03 0.05 0.13 0.11 0.13 0.00 -0.07 0.10 -0.01 14 6 0.05 -0.05 -0.05 -0.06 -0.06 -0.03 0.03 -0.03 0.00 15 1 0.00 0.14 -0.11 0.13 0.14 -0.25 -0.07 0.07 0.02 16 1 -0.11 -0.03 0.19 0.02 -0.04 0.28 -0.11 -0.02 0.11 17 1 0.10 0.17 -0.19 0.01 0.08 0.22 0.05 0.10 -0.12 18 6 -0.01 0.00 -0.06 -0.07 -0.05 0.03 0.03 -0.03 0.00 19 1 -0.12 -0.10 -0.14 0.15 0.14 0.18 -0.07 0.08 -0.02 20 1 -0.04 -0.06 0.02 -0.05 0.00 -0.26 0.07 0.12 0.11 21 1 -0.03 0.01 0.07 -0.01 -0.08 -0.24 -0.13 -0.03 -0.08 22 1 0.02 0.18 0.22 0.08 0.04 0.05 -0.03 0.21 -0.02 23 6 0.01 0.00 -0.06 0.04 -0.03 -0.02 0.01 0.08 0.03 24 1 0.03 0.02 0.07 -0.01 -0.13 0.17 -0.07 -0.03 -0.17 25 1 -0.03 0.17 -0.15 -0.11 0.06 -0.06 -0.01 -0.18 0.17 26 1 -0.03 0.06 0.03 -0.07 0.09 0.02 -0.01 0.10 -0.28 27 6 -0.07 -0.02 -0.05 0.05 -0.03 0.02 0.00 0.08 -0.03 28 1 0.03 0.11 0.19 -0.02 -0.10 -0.22 -0.05 -0.05 0.19 29 1 0.10 -0.17 -0.20 -0.08 0.11 0.02 0.03 0.00 0.25 30 1 0.12 -0.07 -0.11 -0.11 0.06 0.10 0.00 -0.17 -0.23 31 1 0.14 -0.10 0.22 -0.16 0.10 0.00 -0.10 -0.04 0.06 40 41 42 A A A Frequencies -- 1194.5306 1253.4551 1254.2038 Red. masses -- 1.8054 2.5691 2.5642 Frc consts -- 1.5178 2.3782 2.3765 IR Inten -- 0.1637 52.4584 52.8630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.00 -0.04 0.12 0.01 -0.15 -0.07 0.01 2 7 0.00 0.00 0.01 0.15 -0.14 0.00 0.14 0.15 0.00 3 6 0.11 -0.05 0.00 -0.05 0.15 0.00 -0.12 -0.07 -0.02 4 6 -0.06 0.03 0.02 0.02 -0.09 0.00 0.03 0.01 0.00 5 1 0.00 -0.05 -0.18 -0.12 0.15 -0.04 0.03 -0.01 0.09 6 1 0.03 0.02 -0.22 0.11 -0.02 0.29 -0.07 -0.01 0.03 7 1 0.14 -0.06 0.21 -0.02 0.16 -0.12 -0.06 -0.03 -0.06 8 6 -0.06 0.04 -0.03 0.01 -0.09 0.01 0.03 0.01 0.01 9 1 -0.05 0.04 0.24 0.19 -0.04 -0.26 -0.08 -0.01 -0.02 10 1 -0.03 -0.04 0.16 -0.13 0.16 0.03 0.05 -0.01 -0.09 11 1 0.15 -0.07 -0.15 -0.03 0.17 0.09 -0.08 -0.03 0.05 12 1 0.20 -0.03 -0.02 -0.36 0.10 -0.04 -0.15 -0.07 -0.05 13 6 -0.09 -0.06 0.00 -0.08 0.13 -0.02 -0.13 -0.03 0.01 14 6 0.06 0.03 0.02 0.03 -0.04 0.00 0.08 -0.01 0.01 15 1 -0.11 -0.08 0.19 -0.07 0.09 0.01 -0.13 0.02 0.13 16 1 -0.04 0.02 -0.16 -0.12 -0.03 0.10 -0.16 -0.01 0.00 17 1 0.01 -0.03 -0.20 0.06 0.10 -0.12 0.06 0.04 -0.26 18 6 0.06 0.02 -0.02 0.04 -0.05 0.00 0.08 -0.02 -0.01 19 1 -0.13 -0.08 -0.14 -0.06 0.11 0.00 -0.14 0.01 -0.10 20 1 0.06 0.03 0.23 0.09 0.14 0.11 0.09 0.08 0.24 21 1 -0.03 0.04 0.14 -0.13 -0.05 -0.09 -0.16 -0.01 0.01 22 1 -0.13 -0.16 -0.02 -0.12 0.00 -0.01 -0.24 -0.31 0.06 23 6 -0.01 -0.07 -0.02 -0.02 -0.04 -0.01 0.08 0.04 0.00 24 1 0.04 -0.01 0.16 0.05 0.06 0.05 -0.05 -0.19 0.07 25 1 -0.02 0.15 -0.14 0.01 0.10 -0.08 -0.15 -0.06 0.05 26 1 -0.01 -0.06 0.23 -0.02 -0.04 0.15 -0.08 0.19 -0.22 27 6 0.01 -0.07 0.02 -0.02 -0.05 0.01 0.07 0.04 0.00 28 1 0.03 0.01 -0.18 0.04 0.06 -0.06 -0.06 -0.17 -0.09 29 1 -0.04 0.02 -0.20 -0.02 -0.01 -0.17 -0.05 0.12 0.23 30 1 -0.03 0.15 0.20 0.01 0.08 0.10 -0.14 -0.07 -0.07 31 1 -0.09 0.20 -0.02 -0.16 0.26 0.06 0.02 -0.26 -0.02 43 44 45 A A A Frequencies -- 1349.1970 1357.3562 1360.3805 Red. masses -- 1.3023 1.3150 1.3105 Frc consts -- 1.3967 1.4275 1.4290 IR Inten -- 14.2887 0.2837 0.5590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.06 -0.01 0.00 0.03 0.01 -0.02 0.12 2 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.10 0.01 0.00 -0.10 0.01 0.00 -0.03 4 6 -0.02 0.04 0.01 -0.01 0.03 0.02 -0.01 0.01 0.00 5 1 0.07 -0.10 0.04 0.04 -0.05 0.02 0.02 -0.04 0.03 6 1 0.01 0.03 -0.08 0.00 0.02 -0.09 0.02 0.02 0.01 7 1 0.06 -0.07 0.11 0.05 -0.04 0.09 0.03 -0.03 0.04 8 6 0.01 -0.04 0.02 0.01 -0.03 0.02 0.01 -0.02 0.00 9 1 0.00 -0.03 -0.07 0.02 -0.03 -0.08 0.00 -0.01 -0.01 10 1 -0.07 0.10 0.03 -0.05 0.06 0.01 -0.03 0.04 0.03 11 1 -0.08 0.07 0.09 -0.07 0.05 0.08 -0.03 0.03 0.03 12 1 -0.06 0.02 0.63 -0.08 0.02 0.61 -0.07 0.00 0.19 13 6 -0.01 -0.01 -0.08 0.01 0.01 0.10 0.00 0.00 -0.06 14 6 0.03 -0.01 0.01 -0.04 0.00 -0.01 0.02 -0.01 0.01 15 1 -0.06 -0.01 0.08 0.09 0.03 -0.11 -0.02 -0.01 0.05 16 1 -0.10 -0.01 0.03 0.10 0.01 -0.04 -0.02 -0.01 0.00 17 1 0.02 -0.02 -0.07 -0.02 0.03 0.06 0.01 0.01 -0.07 18 6 -0.03 0.01 0.01 0.04 -0.01 -0.01 -0.02 0.01 0.02 19 1 0.07 0.03 0.07 -0.10 -0.04 -0.09 0.03 0.02 0.04 20 1 -0.02 0.01 -0.06 0.03 -0.02 0.07 -0.02 -0.01 -0.06 21 1 0.10 0.01 0.02 -0.12 -0.01 -0.04 0.02 0.01 -0.01 22 1 0.03 0.01 0.51 -0.06 -0.08 -0.65 0.02 0.01 0.36 23 6 0.02 0.02 0.01 0.00 0.00 -0.01 -0.03 -0.04 -0.02 24 1 -0.03 -0.08 0.02 0.00 0.00 0.02 0.05 0.12 -0.03 25 1 -0.01 -0.06 0.05 -0.01 0.01 -0.01 0.02 0.12 -0.11 26 1 0.02 0.01 -0.04 0.00 -0.01 0.03 -0.03 -0.03 0.09 27 6 -0.02 -0.02 0.01 0.01 0.00 -0.01 0.03 0.04 -0.02 28 1 0.03 0.07 0.02 0.00 0.00 0.01 -0.05 -0.11 -0.04 29 1 -0.02 0.00 -0.05 -0.01 0.01 0.05 0.03 0.01 0.10 30 1 0.02 0.05 0.06 0.00 0.00 -0.01 -0.02 -0.10 -0.13 31 1 0.00 -0.03 0.38 0.02 -0.02 -0.14 -0.03 0.09 -0.81 46 47 48 A A A Frequencies -- 1407.6682 1419.3399 1420.0780 Red. masses -- 1.2940 1.2567 1.2529 Frc consts -- 1.5107 1.4917 1.4887 IR Inten -- 0.1852 0.1033 0.1088 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 2 7 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.03 4 6 0.02 0.02 0.00 -0.02 0.01 -0.04 -0.03 0.01 -0.07 5 1 0.01 0.02 0.03 0.01 -0.05 0.16 0.02 -0.11 0.31 6 1 -0.10 -0.01 -0.03 0.05 0.04 0.14 0.13 0.07 0.27 7 1 -0.04 -0.05 -0.01 0.13 -0.05 0.10 0.24 -0.05 0.17 8 6 0.03 0.02 -0.01 0.02 -0.01 -0.03 0.04 -0.01 -0.06 9 1 -0.12 -0.01 0.04 -0.07 -0.03 0.12 -0.14 -0.04 0.23 10 1 0.01 0.04 -0.01 -0.03 0.05 0.14 -0.06 0.09 0.27 11 1 -0.05 -0.04 0.01 -0.13 0.05 0.06 -0.24 0.06 0.10 12 1 0.50 0.07 0.05 -0.01 0.00 0.02 0.00 0.00 -0.08 13 6 0.02 0.09 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 14 6 0.01 -0.03 0.00 0.01 0.01 -0.04 -0.02 -0.02 0.07 15 1 -0.03 0.06 -0.01 -0.08 -0.11 0.09 0.17 0.16 -0.17 16 1 0.02 -0.02 0.04 -0.05 0.02 0.18 0.09 -0.03 -0.29 17 1 0.05 0.11 -0.02 0.00 -0.08 0.15 -0.01 0.12 -0.25 18 6 0.01 -0.03 0.00 -0.01 -0.02 -0.03 0.03 0.03 0.05 19 1 -0.03 0.06 0.00 0.08 0.09 0.04 -0.16 -0.16 -0.10 20 1 0.05 0.10 0.02 0.02 0.08 0.11 -0.02 -0.13 -0.19 21 1 0.01 -0.03 -0.04 0.05 0.00 0.14 -0.10 -0.01 -0.24 22 1 -0.22 -0.56 0.05 -0.01 -0.03 -0.08 0.01 0.03 0.00 23 6 -0.03 0.01 0.00 0.01 -0.04 0.07 0.00 0.00 0.00 24 1 -0.03 0.00 -0.02 0.05 0.11 -0.30 0.00 0.00 0.00 25 1 0.06 -0.02 0.01 -0.06 0.27 -0.12 -0.01 -0.01 0.01 26 1 0.07 -0.09 0.03 -0.12 0.11 -0.25 0.00 0.01 0.00 27 6 -0.03 0.01 0.00 -0.01 0.04 0.08 0.00 0.00 0.00 28 1 -0.02 0.00 0.04 -0.10 -0.08 -0.35 0.00 0.00 0.01 29 1 0.06 -0.08 -0.03 0.13 -0.07 -0.31 0.00 -0.01 0.02 30 1 0.07 -0.01 -0.01 0.07 -0.27 -0.20 0.02 0.03 0.02 31 1 -0.30 0.39 0.03 0.01 -0.01 0.05 -0.01 0.01 0.07 49 50 51 A A A Frequencies -- 1423.1798 1428.9931 1430.3901 Red. masses -- 1.2411 1.2871 1.2781 Frc consts -- 1.4811 1.5485 1.5407 IR Inten -- 25.6218 2.9628 1.8031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.04 0.01 2 7 0.01 0.01 0.00 0.08 0.02 0.00 0.02 -0.08 0.00 3 6 0.00 0.00 -0.02 -0.04 -0.02 -0.01 -0.05 0.01 -0.01 4 6 0.02 0.00 0.05 -0.01 0.01 -0.02 -0.02 0.02 -0.04 5 1 -0.01 0.07 -0.21 0.03 -0.05 0.08 0.02 -0.07 0.21 6 1 -0.07 -0.05 -0.22 0.01 0.02 0.06 0.04 0.05 0.17 7 1 -0.17 0.07 -0.13 0.05 -0.06 0.05 0.14 -0.09 0.13 8 6 -0.03 0.01 0.05 -0.01 0.01 0.02 -0.03 0.02 0.04 9 1 0.10 0.03 -0.18 0.02 0.02 -0.07 0.09 0.04 -0.18 10 1 0.05 -0.07 -0.20 0.04 -0.06 -0.05 0.07 -0.09 -0.22 11 1 0.19 -0.06 -0.09 0.03 -0.07 -0.03 0.19 -0.10 -0.10 12 1 0.01 0.00 0.05 0.18 0.02 0.05 0.51 0.11 0.07 13 6 0.00 -0.01 -0.02 -0.03 -0.05 0.01 -0.01 0.01 -0.01 14 6 -0.02 -0.02 0.06 -0.02 0.00 0.04 0.00 0.00 0.01 15 1 0.16 0.13 -0.15 0.14 0.07 -0.12 0.03 0.04 -0.03 16 1 0.07 -0.03 -0.25 0.09 -0.01 -0.19 -0.02 0.00 -0.05 17 1 -0.01 0.10 -0.25 -0.02 0.06 -0.15 -0.01 0.00 -0.05 18 6 0.02 0.03 0.05 -0.04 -0.02 -0.06 0.00 0.00 0.00 19 1 -0.16 -0.15 -0.09 0.22 0.13 0.13 0.00 0.04 0.01 20 1 -0.03 -0.12 -0.19 0.01 0.14 0.23 0.00 0.00 0.00 21 1 -0.09 -0.01 -0.23 0.15 0.01 0.26 -0.02 0.00 0.03 22 1 0.01 0.01 0.06 0.16 0.46 -0.08 0.03 0.14 0.00 23 6 0.01 -0.03 0.05 0.00 -0.02 0.03 0.01 0.03 -0.04 24 1 0.04 0.08 -0.23 0.01 0.05 -0.15 -0.06 -0.12 0.17 25 1 -0.04 0.22 -0.10 -0.03 0.14 -0.07 -0.03 -0.18 0.09 26 1 -0.09 0.08 -0.20 -0.04 0.02 -0.10 0.08 -0.05 0.16 27 6 -0.01 0.02 0.05 -0.01 -0.01 -0.03 0.01 0.03 0.04 28 1 -0.05 -0.04 -0.18 0.02 0.02 0.14 -0.07 -0.08 -0.20 29 1 0.07 -0.04 -0.20 -0.03 -0.01 0.11 0.07 -0.02 -0.17 30 1 0.02 -0.16 -0.12 0.00 0.11 0.08 -0.01 -0.17 -0.13 31 1 -0.05 0.05 0.07 -0.29 0.31 0.03 0.22 -0.27 -0.05 52 53 54 A A A Frequencies -- 1440.9141 1448.8275 1449.3673 Red. masses -- 1.2229 1.2924 1.2902 Frc consts -- 1.4959 1.5983 1.5969 IR Inten -- 0.2422 35.0077 34.8048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.02 0.01 0.03 -0.06 0.00 2 7 0.00 0.00 0.00 0.05 -0.06 0.00 0.05 0.05 0.00 3 6 0.00 0.01 0.00 -0.07 0.01 -0.01 0.00 -0.01 -0.01 4 6 0.03 -0.01 0.05 0.03 0.01 0.04 -0.01 0.00 -0.01 5 1 -0.03 0.11 -0.22 -0.01 0.10 -0.19 0.01 -0.03 0.02 6 1 -0.09 -0.06 -0.22 -0.16 -0.06 -0.15 0.03 0.01 0.05 7 1 -0.17 0.09 -0.15 -0.17 -0.02 -0.11 0.02 -0.03 0.02 8 6 0.04 -0.02 -0.05 0.05 0.00 -0.04 -0.01 0.00 0.01 9 1 -0.13 -0.05 0.19 -0.18 -0.05 0.15 0.04 0.01 -0.05 10 1 -0.07 0.11 0.23 -0.04 0.09 0.22 0.02 -0.04 -0.02 11 1 -0.21 0.08 0.11 -0.24 0.00 0.09 0.02 -0.03 -0.01 12 1 -0.08 0.00 -0.01 0.50 0.11 0.07 -0.19 -0.04 0.00 13 6 0.00 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.05 0.01 14 6 -0.02 -0.01 0.05 0.01 0.02 -0.03 0.01 0.02 -0.04 15 1 0.15 0.09 -0.13 -0.09 -0.09 0.09 -0.07 -0.14 0.10 16 1 0.09 -0.02 -0.20 -0.09 0.03 0.14 -0.06 0.03 0.18 17 1 -0.01 0.09 -0.19 -0.02 -0.12 0.15 -0.02 -0.13 0.13 18 6 -0.03 -0.02 -0.04 0.02 0.03 0.03 0.02 0.03 0.03 19 1 0.15 0.11 0.09 -0.11 -0.11 -0.07 -0.09 -0.18 -0.08 20 1 0.02 0.11 0.15 -0.04 -0.14 -0.14 -0.04 -0.14 -0.11 21 1 0.11 0.01 0.19 -0.10 0.01 -0.15 -0.07 0.00 -0.20 22 1 0.04 0.08 -0.01 0.11 0.36 -0.03 0.09 0.28 -0.05 23 6 0.00 0.04 -0.04 0.01 -0.01 0.01 -0.02 0.04 -0.04 24 1 -0.05 -0.10 0.21 0.00 0.01 -0.10 -0.06 -0.08 0.20 25 1 0.03 -0.21 0.10 -0.08 0.08 -0.04 0.10 -0.19 0.09 26 1 0.10 -0.08 0.17 -0.04 0.04 -0.03 0.13 -0.13 0.15 27 6 0.00 0.03 0.05 0.01 -0.01 -0.02 -0.02 0.03 0.04 28 1 -0.07 -0.08 -0.21 0.02 0.01 0.08 -0.08 -0.07 -0.16 29 1 0.09 -0.04 -0.21 -0.05 0.04 0.04 0.13 -0.11 -0.16 30 1 0.00 -0.19 -0.14 -0.05 0.05 0.04 0.08 -0.14 -0.11 31 1 0.04 -0.06 0.00 0.05 -0.06 -0.03 -0.37 0.41 0.05 55 56 57 A A A Frequencies -- 1511.7078 1512.3266 1513.2459 Red. masses -- 1.0484 1.0486 1.0470 Frc consts -- 1.4116 1.4131 1.4127 IR Inten -- 0.2960 0.1409 0.0151 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 0.01 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 5 1 0.07 -0.14 0.01 0.00 -0.04 0.13 -0.12 0.15 0.25 6 1 0.18 0.04 -0.04 0.15 0.01 -0.15 0.04 -0.04 -0.27 7 1 -0.05 0.07 -0.06 0.05 0.22 -0.03 0.19 0.39 0.00 8 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.03 0.00 9 1 -0.11 -0.02 -0.07 -0.07 -0.01 -0.16 0.05 0.03 -0.25 10 1 -0.04 0.08 0.01 0.00 0.00 0.12 0.08 -0.16 0.25 11 1 0.02 -0.08 -0.03 -0.06 -0.20 -0.02 -0.18 -0.35 -0.01 12 1 0.01 0.00 -0.03 0.03 0.01 0.02 -0.02 0.00 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.02 0.03 0.00 0.02 0.00 0.00 0.01 0.00 0.00 15 1 0.29 -0.34 -0.03 -0.01 0.16 -0.06 0.00 0.02 -0.01 16 1 0.08 0.04 0.26 -0.27 -0.01 -0.09 -0.06 0.00 0.00 17 1 -0.09 -0.13 -0.29 -0.04 -0.19 0.08 -0.01 -0.06 0.01 18 6 0.03 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 19 1 -0.26 0.36 -0.03 0.02 -0.15 -0.02 -0.01 -0.01 -0.01 20 1 0.03 0.00 -0.30 0.04 0.15 0.05 0.01 0.04 -0.01 21 1 -0.14 0.01 0.28 0.19 -0.01 -0.11 0.04 0.00 -0.01 22 1 0.00 0.00 0.02 -0.01 -0.01 -0.04 -0.01 -0.02 0.02 23 6 -0.01 0.01 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 24 1 -0.04 -0.06 0.05 0.06 0.09 0.24 -0.10 -0.15 -0.18 25 1 0.10 0.05 -0.03 0.39 0.05 -0.03 -0.26 0.02 0.00 26 1 0.07 -0.08 -0.09 0.00 -0.03 -0.26 0.07 -0.06 0.15 27 6 0.01 -0.01 0.00 0.03 0.00 0.00 -0.02 -0.01 0.00 28 1 0.07 0.11 0.04 -0.01 -0.08 0.21 0.08 0.17 -0.15 29 1 -0.11 0.13 -0.06 -0.05 0.11 -0.23 -0.06 0.03 0.14 30 1 -0.07 -0.07 -0.04 -0.36 -0.06 -0.02 0.25 -0.02 -0.03 31 1 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 -0.04 58 59 60 A A A Frequencies -- 1520.8512 1523.5429 1524.5738 Red. masses -- 1.0484 1.0495 1.0498 Frc consts -- 1.4288 1.4353 1.4377 IR Inten -- 2.4328 0.2071 0.1849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 4 6 0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 5 1 -0.13 0.22 0.07 -0.10 0.19 -0.04 0.04 -0.09 0.03 6 1 -0.21 -0.06 -0.03 -0.27 -0.05 0.10 0.14 0.02 -0.09 7 1 0.13 0.03 0.07 0.06 -0.15 0.09 -0.03 0.11 -0.06 8 6 -0.01 0.02 -0.01 -0.03 0.00 -0.01 0.02 0.00 0.01 9 1 0.21 0.06 -0.08 0.33 0.07 0.17 -0.22 -0.05 -0.12 10 1 0.12 -0.25 0.18 0.14 -0.27 0.01 -0.09 0.19 -0.01 11 1 -0.18 -0.14 0.04 -0.11 0.17 0.08 0.08 -0.12 -0.06 12 1 0.00 0.01 0.06 -0.01 0.00 0.03 0.01 0.00 0.01 13 6 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 14 6 -0.01 -0.01 0.00 0.01 0.02 0.01 0.00 0.01 0.00 15 1 -0.07 -0.06 0.07 0.20 -0.05 -0.10 0.08 -0.03 -0.03 16 1 0.21 0.00 0.02 -0.22 0.02 0.06 -0.10 0.01 0.04 17 1 0.06 0.20 0.01 -0.10 -0.28 -0.14 -0.05 -0.13 -0.05 18 6 0.02 0.00 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.01 19 1 -0.02 0.23 0.04 -0.23 -0.01 -0.09 -0.10 0.02 -0.04 20 1 -0.06 -0.22 -0.07 0.11 0.34 -0.19 0.04 0.13 -0.09 21 1 -0.29 0.02 0.18 0.32 -0.02 -0.01 0.11 -0.01 0.02 22 1 0.01 0.00 0.06 -0.01 -0.02 -0.01 0.00 0.01 -0.02 23 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 24 1 0.14 0.20 0.19 0.02 0.02 0.00 0.21 0.32 0.00 25 1 0.25 -0.06 0.02 -0.01 -0.02 0.01 -0.12 -0.23 0.11 26 1 -0.12 0.11 -0.12 -0.02 0.02 0.02 -0.28 0.31 0.22 27 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 28 1 -0.10 -0.19 0.05 -0.01 -0.03 0.01 -0.16 -0.24 -0.03 29 1 0.13 -0.13 -0.02 0.02 -0.03 0.02 0.23 -0.27 0.12 30 1 -0.07 0.08 0.06 0.01 0.03 0.02 0.10 0.17 0.11 31 1 0.00 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.04 61 62 63 A A A Frequencies -- 1529.8402 1531.3812 1531.6480 Red. masses -- 1.0456 1.0447 1.0540 Frc consts -- 1.4418 1.4435 1.4568 IR Inten -- 6.4440 6.2100 0.4078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 2 7 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.02 0.00 0.02 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 5 1 0.00 0.02 -0.04 0.18 -0.28 -0.15 -0.15 0.24 0.07 6 1 -0.06 0.00 0.06 0.24 0.07 0.10 -0.23 -0.06 -0.01 7 1 -0.01 -0.08 0.02 -0.19 -0.12 -0.09 0.15 0.02 0.09 8 6 0.01 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.02 9 1 -0.06 0.00 -0.12 0.19 0.05 -0.12 -0.26 -0.06 -0.09 10 1 -0.01 0.01 0.08 0.12 -0.23 0.22 -0.13 0.25 -0.07 11 1 -0.03 -0.15 -0.02 -0.20 -0.18 0.03 0.15 -0.05 -0.07 12 1 0.03 0.01 0.00 -0.05 0.02 0.00 -0.07 -0.02 -0.01 13 6 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 14 6 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 15 1 0.06 -0.32 0.10 -0.06 -0.06 0.06 -0.07 -0.05 0.06 16 1 0.40 0.02 0.22 0.17 0.00 0.03 0.17 0.00 0.01 17 1 0.05 0.26 -0.17 0.05 0.16 0.01 0.05 0.16 0.04 18 6 -0.02 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 19 1 0.06 -0.30 -0.04 -0.05 -0.04 -0.03 -0.16 0.01 -0.06 20 1 0.05 0.21 0.13 0.04 0.11 -0.03 0.06 0.19 -0.15 21 1 0.29 -0.02 -0.24 0.11 -0.01 -0.03 0.18 -0.01 0.02 22 1 -0.03 0.01 0.01 -0.02 -0.04 0.00 0.03 0.06 0.00 23 6 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 0.02 0.02 24 1 0.10 0.14 0.14 -0.09 -0.13 -0.19 -0.16 -0.26 -0.05 25 1 0.16 -0.05 0.02 -0.25 0.03 -0.01 0.01 0.17 -0.08 26 1 -0.10 0.10 -0.08 0.07 -0.06 0.14 0.20 -0.22 -0.12 27 6 0.00 -0.01 0.01 0.02 0.02 -0.01 0.01 0.02 -0.01 28 1 0.09 0.17 -0.10 -0.11 -0.24 0.19 -0.14 -0.26 0.07 29 1 -0.11 0.10 0.07 0.11 -0.08 -0.16 0.18 -0.18 0.00 30 1 0.12 -0.06 -0.05 -0.28 0.05 0.06 -0.08 0.13 0.10 31 1 0.03 -0.07 0.00 0.02 0.00 0.01 0.04 -0.04 0.00 64 65 66 A A A Frequencies -- 1535.9310 1539.9491 1541.1672 Red. masses -- 1.0470 1.0584 1.0578 Frc consts -- 1.4552 1.4788 1.4803 IR Inten -- 0.5697 3.9435 3.2454 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 0.00 2 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 6 -0.01 -0.01 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 4 6 0.00 -0.02 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.01 5 1 -0.09 0.12 0.22 0.03 -0.10 0.17 -0.09 0.17 0.01 6 1 0.01 -0.03 -0.19 0.26 0.02 -0.24 -0.22 -0.04 0.08 7 1 0.16 0.28 0.01 0.03 0.33 -0.09 0.10 -0.10 0.10 8 6 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.01 9 1 0.08 0.01 0.19 0.16 0.02 0.28 -0.13 -0.03 -0.09 10 1 0.01 -0.01 -0.16 0.05 -0.08 -0.17 -0.06 0.11 0.00 11 1 0.07 0.24 0.03 0.03 0.33 0.06 0.06 -0.09 -0.04 12 1 0.04 -0.01 0.02 0.08 0.00 0.01 -0.05 -0.02 0.00 13 6 0.00 0.02 -0.01 -0.01 -0.03 0.00 0.00 -0.02 0.00 14 6 -0.02 0.02 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.00 15 1 0.20 -0.27 -0.01 -0.23 0.06 0.11 -0.12 0.09 0.03 16 1 0.09 0.03 0.22 0.21 -0.01 -0.07 0.05 -0.01 -0.08 17 1 -0.05 -0.06 -0.21 0.11 0.28 0.17 0.05 0.11 0.11 18 6 -0.01 0.02 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 19 1 0.22 -0.17 0.05 -0.22 0.08 -0.07 -0.12 0.10 -0.03 20 1 -0.06 -0.13 0.23 0.07 0.20 -0.22 0.03 0.06 -0.13 21 1 -0.08 0.00 -0.16 0.16 0.00 0.07 0.03 0.00 0.08 22 1 -0.03 -0.04 0.03 0.03 0.08 -0.01 0.02 0.03 0.00 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 24 1 -0.01 -0.01 -0.13 0.04 0.05 0.05 0.08 0.14 -0.13 25 1 -0.17 -0.02 0.01 0.05 -0.03 0.01 -0.26 -0.17 0.08 26 1 -0.01 0.03 0.12 -0.04 0.04 -0.01 -0.14 0.18 0.27 27 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.03 -0.01 0.02 28 1 -0.06 -0.15 0.21 0.03 0.05 -0.04 0.12 0.15 0.17 29 1 0.04 0.00 -0.16 -0.03 0.03 0.01 -0.21 0.29 -0.27 30 1 -0.30 0.02 0.03 0.04 -0.03 -0.03 -0.32 -0.20 -0.12 31 1 0.00 0.03 0.02 -0.02 0.01 0.00 -0.06 0.08 0.01 67 68 69 A A A Frequencies -- 3040.4613 3041.0266 3041.6993 Red. masses -- 1.0363 1.0362 1.0366 Frc consts -- 5.6441 5.6459 5.6505 IR Inten -- 5.1260 7.0276 41.5730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.02 5 1 -0.06 -0.04 0.00 -0.17 -0.10 -0.01 0.29 0.18 0.02 6 1 -0.01 0.07 -0.01 -0.03 0.16 -0.01 0.06 -0.29 0.03 7 1 0.03 -0.01 -0.04 0.09 -0.04 -0.10 -0.14 0.06 0.16 8 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.02 9 1 0.02 -0.08 0.00 0.04 -0.22 0.00 -0.08 0.42 0.00 10 1 0.07 0.04 0.01 0.20 0.12 0.02 -0.39 -0.23 -0.05 11 1 -0.03 0.02 -0.05 -0.07 0.04 -0.14 0.14 -0.08 0.27 12 1 0.00 -0.01 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.14 0.10 0.19 0.02 0.02 0.03 0.03 0.02 0.04 16 1 0.01 -0.37 0.02 0.00 -0.07 0.00 0.00 -0.10 0.01 17 1 -0.31 0.10 0.03 -0.04 0.01 0.00 -0.09 0.03 0.01 18 6 -0.03 -0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 19 1 -0.15 -0.08 0.29 -0.03 -0.02 0.06 -0.05 -0.03 0.10 20 1 0.45 -0.16 0.00 0.10 -0.03 0.00 0.15 -0.05 0.00 21 1 0.00 0.47 -0.05 0.00 0.10 -0.01 0.00 0.17 -0.02 22 1 -0.03 0.01 0.00 -0.04 0.01 0.00 0.07 -0.02 0.00 23 6 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.00 0.01 -0.01 24 1 -0.12 0.07 0.01 0.37 -0.21 -0.04 0.19 -0.10 -0.02 25 1 0.00 -0.05 -0.09 0.00 0.16 0.26 0.00 0.08 0.13 26 1 0.10 0.09 0.00 -0.30 -0.26 0.00 -0.15 -0.13 0.00 27 6 0.00 0.01 0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.01 28 1 0.11 -0.06 -0.01 -0.32 0.18 0.02 -0.14 0.08 0.01 29 1 -0.08 -0.07 -0.01 0.25 0.22 0.03 0.10 0.09 0.01 30 1 -0.01 0.07 -0.07 0.02 -0.17 0.18 0.01 -0.07 0.07 31 1 -0.04 -0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 70 71 72 A A A Frequencies -- 3045.7613 3045.9613 3047.8748 Red. masses -- 1.0403 1.0421 1.0388 Frc consts -- 5.6858 5.6967 5.6856 IR Inten -- 21.6813 18.4109 5.1402 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 0.02 5 1 0.13 0.08 0.01 0.24 0.15 0.01 -0.32 -0.19 -0.02 6 1 0.03 -0.14 0.01 0.06 -0.32 0.03 -0.07 0.34 -0.03 7 1 -0.06 0.03 0.08 -0.13 0.06 0.16 0.16 -0.07 -0.19 8 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 9 1 0.02 -0.10 0.00 0.05 -0.26 0.00 -0.05 0.24 0.00 10 1 0.09 0.05 0.01 0.17 0.10 0.02 -0.20 -0.12 -0.02 11 1 -0.03 0.02 -0.07 -0.06 0.04 -0.13 0.08 -0.05 0.16 12 1 0.01 -0.06 0.00 -0.05 0.27 -0.01 -0.02 0.10 0.00 13 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 6 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 15 1 -0.17 -0.12 -0.23 -0.03 -0.02 -0.04 -0.10 -0.07 -0.14 16 1 -0.01 0.41 -0.02 0.00 0.06 0.00 -0.01 0.28 -0.01 17 1 0.42 -0.14 -0.04 0.08 -0.03 -0.01 0.23 -0.08 -0.02 18 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 1 -0.09 -0.05 0.18 -0.01 -0.01 0.02 -0.06 -0.03 0.11 20 1 0.32 -0.11 0.00 0.07 -0.02 0.00 0.15 -0.05 0.00 21 1 0.00 0.27 -0.03 0.00 0.03 0.00 0.00 0.17 -0.02 22 1 -0.16 0.06 0.01 -0.14 0.05 0.01 0.16 -0.06 -0.01 23 6 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 24 1 -0.13 0.07 0.02 0.23 -0.13 -0.03 0.15 -0.08 -0.02 25 1 0.00 -0.06 -0.10 0.00 0.10 0.17 0.00 0.07 0.12 26 1 0.15 0.13 0.00 -0.22 -0.19 0.00 -0.13 -0.12 0.00 27 6 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 0.01 0.01 28 1 -0.15 0.08 0.01 0.30 -0.16 -0.02 0.23 -0.12 -0.01 29 1 0.15 0.14 0.02 -0.27 -0.24 -0.03 -0.18 -0.16 -0.02 30 1 0.01 -0.09 0.10 -0.01 0.17 -0.19 -0.01 0.12 -0.13 31 1 -0.15 -0.12 -0.01 0.03 0.03 0.00 -0.07 -0.06 0.00 73 74 75 A A A Frequencies -- 3057.7571 3058.8348 3062.3573 Red. masses -- 1.0789 1.0802 1.0817 Frc consts -- 5.9436 5.9550 5.9770 IR Inten -- 38.4876 29.7806 4.0893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.03 0.00 0.05 0.04 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 0.00 0.01 -0.04 0.00 0.00 -0.03 0.00 4 6 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 1 -0.16 -0.09 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 6 1 0.01 -0.02 0.00 0.02 -0.09 0.01 0.02 -0.08 0.01 7 1 0.08 -0.03 -0.10 -0.01 0.01 0.02 -0.01 0.01 0.01 8 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.02 0.00 0.02 -0.10 0.00 0.02 -0.09 0.00 10 1 -0.20 -0.11 -0.03 0.05 0.03 0.00 0.02 0.01 0.00 11 1 0.07 -0.03 0.14 -0.02 0.01 -0.04 -0.01 0.01 -0.02 12 1 -0.12 0.68 -0.04 -0.07 0.44 -0.02 -0.06 0.36 -0.02 13 6 0.04 -0.02 0.00 -0.05 0.02 0.00 -0.03 0.01 0.00 14 6 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 15 1 0.03 0.02 0.04 -0.05 -0.04 -0.07 0.03 0.02 0.04 16 1 0.00 -0.09 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 17 1 0.04 -0.01 0.00 -0.05 0.02 0.01 -0.08 0.03 0.01 18 6 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 19 1 0.03 0.02 -0.05 -0.05 -0.03 0.10 0.03 0.01 -0.05 20 1 0.05 -0.02 0.00 -0.04 0.01 0.00 -0.09 0.03 0.00 21 1 0.00 -0.09 0.01 0.00 0.17 -0.02 0.00 -0.07 0.01 22 1 -0.51 0.19 0.02 0.59 -0.22 -0.03 0.34 -0.13 -0.02 23 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 24 1 -0.13 0.07 0.02 -0.15 0.09 0.02 0.04 -0.02 -0.01 25 1 0.00 -0.05 -0.09 0.00 -0.06 -0.11 0.00 0.01 0.02 26 1 0.04 0.04 0.00 0.00 0.00 0.00 0.11 0.09 0.00 27 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 28 1 -0.10 0.06 0.01 -0.14 0.08 0.01 0.05 -0.03 0.00 29 1 0.03 0.03 0.00 0.00 0.00 0.00 0.10 0.09 0.01 30 1 0.01 -0.06 0.06 0.01 -0.07 0.08 0.00 0.01 -0.01 31 1 0.05 0.04 0.00 0.36 0.30 0.02 -0.61 -0.51 -0.03 76 77 78 A A A Frequencies -- 3099.5324 3100.1401 3100.7013 Red. masses -- 1.1018 1.1016 1.1016 Frc consts -- 6.2364 6.2381 6.2401 IR Inten -- 0.0910 0.3158 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.06 -0.01 5 1 -0.01 0.00 0.00 -0.05 -0.03 0.00 -0.41 -0.23 -0.03 6 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.11 -0.47 0.05 7 1 0.00 0.00 0.00 -0.03 0.01 0.04 -0.03 0.03 0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 0.00 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.51 0.00 10 1 -0.01 -0.01 0.00 0.02 0.01 0.00 0.43 0.24 0.05 11 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.02 0.01 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.04 -0.01 -0.04 0.00 0.00 0.00 -0.03 -0.02 -0.03 16 1 0.00 -0.46 0.03 0.00 -0.03 0.00 0.00 -0.06 0.00 17 1 0.45 -0.14 -0.04 0.03 -0.01 0.00 0.01 0.00 0.00 18 6 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 20 1 -0.50 0.16 -0.01 -0.04 0.01 0.00 0.03 -0.01 0.00 21 1 0.01 0.51 -0.05 0.00 0.04 0.00 0.00 -0.02 0.00 22 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 6 0.00 0.00 0.00 -0.06 -0.01 0.01 0.01 0.00 0.00 24 1 -0.02 0.01 0.00 0.40 -0.24 -0.05 -0.03 0.02 0.00 25 1 0.00 0.01 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 26 1 -0.01 -0.01 0.00 0.37 0.34 0.00 -0.03 -0.03 0.00 27 6 -0.01 0.00 0.00 0.07 0.01 0.01 0.00 0.00 0.00 28 1 0.07 -0.04 0.00 -0.43 0.25 0.03 0.02 -0.01 0.00 29 1 0.02 0.02 0.00 -0.37 -0.35 -0.05 0.02 0.02 0.00 30 1 0.00 -0.03 0.03 0.01 0.04 -0.05 0.00 0.00 0.01 31 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3107.6223 3111.1978 3111.8833 Red. masses -- 1.1012 1.1001 1.1000 Frc consts -- 6.2658 6.2740 6.2763 IR Inten -- 2.1534 134.9101 136.9005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.01 0.03 0.00 -0.01 -0.02 0.00 0.03 0.04 -0.01 5 1 -0.25 -0.14 -0.02 0.18 0.10 0.01 -0.32 -0.19 -0.02 6 1 0.06 -0.28 0.03 -0.05 0.20 -0.02 0.07 -0.29 0.03 7 1 0.01 0.00 -0.01 0.01 -0.01 -0.02 -0.07 0.04 0.09 8 6 0.01 0.03 0.00 -0.01 -0.03 0.00 0.02 0.04 0.01 9 1 0.05 -0.22 0.00 -0.05 0.22 0.00 0.07 -0.32 0.00 10 1 -0.19 -0.11 -0.02 0.20 0.11 0.02 -0.30 -0.17 -0.03 11 1 0.02 0.00 0.03 0.01 -0.01 0.02 -0.01 0.02 -0.03 12 1 0.01 -0.09 0.00 -0.01 0.07 0.00 0.03 -0.21 0.01 13 6 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 14 6 0.03 -0.04 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 0.08 0.04 0.10 -0.02 -0.02 -0.03 16 1 0.00 0.35 -0.02 0.00 0.38 -0.03 0.00 -0.03 0.00 17 1 -0.35 0.11 0.04 -0.30 0.09 0.03 -0.01 0.00 0.00 18 6 0.02 -0.03 0.00 0.02 -0.04 0.01 0.00 0.00 0.00 19 1 -0.01 -0.02 0.04 0.02 0.00 -0.02 0.00 0.00 -0.01 20 1 -0.27 0.09 -0.01 -0.32 0.10 -0.01 0.00 0.00 0.00 21 1 0.01 0.29 -0.03 0.01 0.35 -0.03 0.00 0.00 0.00 22 1 -0.12 0.05 0.01 -0.19 0.07 0.01 0.05 -0.02 0.00 23 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.04 0.00 -0.01 24 1 0.22 -0.13 -0.03 -0.20 0.12 0.02 -0.30 0.18 0.03 25 1 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.03 0.05 26 1 0.19 0.17 0.00 -0.17 -0.16 0.00 -0.25 -0.23 0.00 27 6 -0.03 -0.01 0.00 0.03 0.00 0.01 0.04 0.00 0.01 28 1 0.22 -0.13 -0.02 -0.22 0.13 0.02 -0.28 0.16 0.02 29 1 0.20 0.18 0.03 -0.14 -0.13 -0.02 -0.21 -0.20 -0.03 30 1 -0.01 0.02 -0.02 0.00 0.06 -0.07 0.00 0.06 -0.07 31 1 0.07 0.06 0.00 -0.13 -0.11 -0.01 -0.13 -0.11 -0.01 82 83 84 A A A Frequencies -- 3124.9032 3125.8045 3128.2427 Red. masses -- 1.1022 1.1021 1.1017 Frc consts -- 6.3412 6.3446 6.3522 IR Inten -- 2.2354 1.7005 58.8656 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 -0.01 -0.01 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.03 -0.03 -0.03 0.01 0.00 -0.01 5 1 -0.03 -0.02 0.00 -0.09 -0.06 -0.01 -0.03 -0.02 0.00 6 1 0.01 -0.06 0.01 -0.04 0.23 -0.03 0.00 0.02 0.00 7 1 0.01 0.00 -0.01 -0.28 0.13 0.36 -0.06 0.03 0.07 8 6 0.00 0.00 0.00 -0.03 0.01 -0.03 -0.01 0.01 -0.02 9 1 0.00 0.01 0.00 0.02 -0.15 -0.01 0.01 -0.08 0.00 10 1 -0.01 -0.01 0.00 0.13 0.08 0.01 0.06 0.04 0.00 11 1 -0.01 0.01 -0.03 0.18 -0.10 0.38 0.09 -0.05 0.19 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 -0.04 -0.02 -0.03 0.02 0.02 0.02 -0.03 -0.01 -0.02 15 1 0.28 0.20 0.39 -0.17 -0.12 -0.24 0.20 0.14 0.29 16 1 -0.01 0.12 -0.01 0.01 -0.11 0.01 -0.01 0.09 -0.01 17 1 0.25 -0.09 -0.03 -0.10 0.04 0.01 0.19 -0.07 -0.03 18 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.03 -0.01 0.03 19 1 -0.16 -0.09 0.32 0.10 0.05 -0.20 0.17 0.10 -0.34 20 1 -0.10 0.04 -0.01 0.06 -0.02 0.00 0.16 -0.06 0.01 21 1 0.00 -0.14 0.01 0.00 0.09 -0.01 0.00 0.13 -0.01 22 1 0.03 -0.01 0.00 -0.01 0.00 0.00 0.08 -0.03 0.00 23 6 0.00 0.03 0.03 0.00 0.03 0.03 0.00 -0.04 -0.04 24 1 0.12 -0.06 -0.01 0.11 -0.06 -0.01 -0.16 0.08 0.01 25 1 0.00 -0.18 -0.32 0.00 -0.17 -0.30 0.00 0.27 0.48 26 1 -0.10 -0.08 0.01 -0.10 -0.08 0.01 0.17 0.15 -0.01 27 6 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 -0.03 0.02 28 1 -0.12 0.06 0.01 -0.05 0.02 0.01 -0.06 0.03 0.01 29 1 0.16 0.13 0.02 0.13 0.11 0.02 0.12 0.10 0.02 30 1 -0.03 0.31 -0.36 -0.02 0.19 -0.23 -0.02 0.18 -0.22 31 1 0.02 0.02 0.00 0.00 0.00 0.00 0.09 0.08 0.01 85 86 87 A A A Frequencies -- 3128.4493 3128.9505 3130.0317 Red. masses -- 1.1016 1.1015 1.1008 Frc consts -- 6.3523 6.3539 6.3543 IR Inten -- 59.4318 54.9861 7.0526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 -0.02 -0.02 0.02 0.01 0.05 -0.02 -0.03 5 1 -0.07 -0.05 -0.01 0.04 0.03 0.01 -0.17 -0.11 -0.02 6 1 -0.02 0.14 -0.02 0.03 -0.16 0.02 -0.03 0.21 -0.03 7 1 -0.20 0.09 0.25 0.15 -0.07 -0.19 -0.35 0.17 0.45 8 6 -0.03 0.01 -0.03 -0.03 0.02 -0.04 0.02 -0.01 0.03 9 1 0.02 -0.11 -0.01 0.04 -0.23 -0.01 -0.02 0.11 0.01 10 1 0.13 0.08 0.01 0.14 0.09 0.01 -0.11 -0.07 -0.01 11 1 0.16 -0.09 0.33 0.23 -0.13 0.46 -0.14 0.08 -0.30 12 1 0.00 0.01 0.00 0.02 -0.11 0.01 -0.01 0.06 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 15 1 0.02 0.01 0.03 0.18 0.12 0.25 0.20 0.14 0.28 16 1 0.00 0.01 0.00 -0.01 0.11 -0.01 -0.01 0.14 -0.01 17 1 -0.01 0.00 0.00 0.11 -0.04 -0.02 0.10 -0.04 -0.01 18 6 0.04 0.03 -0.05 -0.01 -0.01 0.01 -0.01 -0.01 0.01 19 1 -0.27 -0.15 0.54 0.08 0.04 -0.15 0.07 0.04 -0.14 20 1 -0.18 0.07 -0.01 0.06 -0.02 0.00 0.03 -0.01 0.00 21 1 0.01 -0.24 0.02 0.00 0.07 0.00 0.00 0.08 -0.01 22 1 -0.04 0.02 0.00 0.07 -0.03 0.00 0.00 0.00 0.00 23 6 0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 0.01 0.01 24 1 -0.11 0.06 0.01 0.08 -0.04 0.00 0.06 -0.03 -0.01 25 1 0.00 0.17 0.29 0.00 -0.14 -0.25 0.00 -0.07 -0.12 26 1 0.08 0.06 -0.01 -0.10 -0.09 0.01 -0.02 -0.02 0.00 27 6 0.00 0.02 -0.01 0.00 0.04 -0.02 -0.01 0.03 -0.02 28 1 0.06 -0.03 0.00 0.10 -0.05 -0.01 0.13 -0.07 -0.01 29 1 -0.05 -0.04 -0.01 -0.15 -0.13 -0.02 -0.07 -0.06 -0.01 30 1 0.01 -0.13 0.16 0.03 -0.27 0.32 0.02 -0.24 0.29 31 1 -0.01 -0.01 0.00 -0.04 -0.04 0.00 -0.01 -0.01 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 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 143.16740 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1551.392783 1552.221359 1933.545038 X 0.999972 -0.007508 0.000036 Y 0.007508 0.999972 0.000096 Z -0.000037 -0.000096 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05583 0.05580 0.04480 Rotational constants (GHZ): 1.16330 1.16268 0.93338 Zero-point vibrational energy 764132.4 (Joules/Mol) 182.63202 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.37 115.44 121.94 180.89 284.58 (Kelvin) 289.17 323.59 331.13 339.80 363.50 375.46 381.05 450.37 480.65 484.11 552.00 554.66 652.38 755.29 798.61 800.13 966.12 1227.16 1227.64 1294.91 1328.14 1330.44 1331.44 1351.89 1356.02 1357.82 1489.50 1490.61 1630.84 1636.80 1637.85 1653.83 1710.80 1711.71 1718.66 1803.44 1804.52 1941.19 1952.93 1957.28 2025.32 2042.11 2043.17 2047.64 2056.00 2058.01 2073.15 2084.54 2085.31 2175.01 2175.90 2177.22 2188.16 2192.04 2193.52 2201.10 2203.31 2203.70 2209.86 2215.64 2217.39 4374.54 4375.35 4376.32 4382.17 4382.45 4385.21 4399.42 4400.98 4406.04 4459.53 4460.40 4461.21 4471.17 4476.31 4477.30 4496.03 4497.33 4500.84 4501.14 4501.86 4503.41 Zero-point correction= 0.291043 (Hartree/Particle) Thermal correction to Energy= 0.304584 Thermal correction to Enthalpy= 0.305529 Thermal correction to Gibbs Free Energy= 0.252726 Sum of electronic and zero-point Energies= -410.060232 Sum of electronic and thermal Energies= -410.046691 Sum of electronic and thermal Enthalpies= -410.045746 Sum of electronic and thermal Free Energies= -410.098549 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 191.130 50.709 111.132 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.788 Rotational 0.889 2.981 29.922 Vibrational 189.352 44.747 40.422 Vibration 1 0.599 1.967 4.083 Vibration 2 0.600 1.963 3.885 Vibration 3 0.601 1.960 3.778 Vibration 4 0.611 1.927 3.010 Vibration 5 0.637 1.843 2.154 Vibration 6 0.638 1.838 2.124 Vibration 7 0.650 1.803 1.919 Vibration 8 0.652 1.795 1.878 Vibration 9 0.655 1.785 1.832 Vibration 10 0.664 1.758 1.712 Vibration 11 0.669 1.744 1.655 Vibration 12 0.671 1.737 1.630 Vibration 13 0.701 1.649 1.346 Vibration 14 0.716 1.607 1.240 Vibration 15 0.717 1.603 1.229 Vibration 16 0.753 1.505 1.025 Vibration 17 0.754 1.501 1.017 Vibration 18 0.812 1.353 0.785 Vibration 19 0.880 1.195 0.599 Vibration 20 0.911 1.129 0.534 Vibration 21 0.912 1.126 0.532 Q Log10(Q) Ln(Q) Total Bot 0.567818-116 -116.245791 -267.665826 Total V=0 0.420965D+18 17.624246 40.581327 Vib (Bot) 0.109176-129 -129.961874 -299.248273 Vib (Bot) 1 0.284219D+01 0.453654 1.044577 Vib (Bot) 2 0.256667D+01 0.409371 0.942611 Vib (Bot) 3 0.242805D+01 0.385258 0.887088 Vib (Bot) 4 0.162321D+01 0.210374 0.484403 Vib (Bot) 5 0.100893D+01 0.003860 0.008889 Vib (Bot) 6 0.991726D+00 -0.003608 -0.008308 Vib (Bot) 7 0.877665D+00 -0.056671 -0.130491 Vib (Bot) 8 0.855740D+00 -0.067658 -0.155788 Vib (Bot) 9 0.831683D+00 -0.080042 -0.184304 Vib (Bot) 10 0.771531D+00 -0.112647 -0.259379 Vib (Bot) 11 0.743958D+00 -0.128451 -0.295770 Vib (Bot) 12 0.731614D+00 -0.135718 -0.312502 Vib (Bot) 13 0.603025D+00 -0.219664 -0.505796 Vib (Bot) 14 0.557893D+00 -0.253449 -0.583588 Vib (Bot) 15 0.553077D+00 -0.257214 -0.592258 Vib (Bot) 16 0.470057D+00 -0.327849 -0.754901 Vib (Bot) 17 0.467192D+00 -0.330504 -0.761014 Vib (Bot) 18 0.377149D+00 -0.423487 -0.975114 Vib (Bot) 19 0.306084D+00 -0.514160 -1.183896 Vib (Bot) 20 0.281355D+00 -0.550745 -1.268137 Vib (Bot) 21 0.280533D+00 -0.552017 -1.271065 Vib (V=0) 0.809401D+04 3.908164 8.998879 Vib (V=0) 1 0.338584D+01 0.529666 1.219602 Vib (V=0) 2 0.311492D+01 0.493447 1.136204 Vib (V=0) 3 0.297900D+01 0.474070 1.091587 Vib (V=0) 4 0.219847D+01 0.342120 0.787761 Vib (V=0) 5 0.162603D+01 0.211128 0.486139 Vib (V=0) 6 0.161064D+01 0.206998 0.476632 Vib (V=0) 7 0.151010D+01 0.179005 0.412174 Vib (V=0) 8 0.149111D+01 0.173509 0.399518 Vib (V=0) 9 0.147041D+01 0.167439 0.385542 Vib (V=0) 10 0.141938D+01 0.152099 0.350220 Vib (V=0) 11 0.139637D+01 0.145000 0.333874 Vib (V=0) 12 0.138615D+01 0.141810 0.326529 Vib (V=0) 13 0.128335D+01 0.108346 0.249475 Vib (V=0) 14 0.124916D+01 0.096619 0.222473 Vib (V=0) 15 0.124558D+01 0.095373 0.219604 Vib (V=0) 16 0.118626D+01 0.074180 0.170806 Vib (V=0) 17 0.118430D+01 0.073462 0.169153 Vib (V=0) 18 0.112629D+01 0.051651 0.118931 Vib (V=0) 19 0.108625D+01 0.035929 0.082730 Vib (V=0) 20 0.107373D+01 0.030893 0.071134 Vib (V=0) 21 0.107332D+01 0.030730 0.070759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.673320D+08 7.828221 18.025146 Rotational 0.772434D+06 5.887861 13.557302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018841 -0.000018144 -0.000063662 2 7 0.000002996 0.000078078 -0.000071619 3 6 0.000034071 -0.000026635 0.000020481 4 6 -0.000031651 -0.000088279 0.000007176 5 1 -0.000013754 0.000022168 -0.000017671 6 1 0.000015650 0.000019486 -0.000047330 7 1 -0.000049888 -0.000011489 -0.000011786 8 6 -0.000007221 -0.000007309 0.000005171 9 1 0.000031143 -0.000003869 0.000007277 10 1 -0.000000474 -0.000026319 0.000010818 11 1 -0.000019517 0.000003210 0.000008421 12 1 -0.000028616 0.000013960 0.000025030 13 6 -0.000008390 0.000079434 0.000010518 14 6 0.000049134 0.000077722 0.000005160 15 1 -0.000004289 -0.000030594 -0.000013231 16 1 -0.000009693 -0.000010803 -0.000000481 17 1 -0.000076528 -0.000092967 0.000005247 18 6 0.000020825 0.000007566 -0.000011511 19 1 -0.000023136 0.000019028 0.000034763 20 1 0.000016261 0.000004061 0.000015400 21 1 0.000009758 0.000003050 -0.000013114 22 1 0.000019002 0.000001128 0.000008798 23 6 0.000053112 0.000043686 0.000036467 24 1 -0.000002896 0.000015344 0.000015268 25 1 0.000014562 0.000026636 0.000002992 26 1 -0.000007176 -0.000047142 -0.000005642 27 6 0.000043732 0.000034266 0.000017411 28 1 -0.000014805 -0.000014529 0.000002759 29 1 -0.000034093 0.000000184 -0.000014459 30 1 0.000018808 -0.000065525 0.000024785 31 1 -0.000015768 -0.000005401 0.000006564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092967 RMS 0.000031651 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171745 RMS 0.000035277 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 --- 0.00218 0.00236 0.00258 0.00296 0.00309 Eigenvalues --- 0.00320 0.00392 0.00708 0.00773 0.01303 Eigenvalues --- 0.04122 0.04149 0.04252 0.04609 0.04618 Eigenvalues --- 0.04648 0.04682 0.04685 0.04699 0.04752 Eigenvalues --- 0.04759 0.04794 0.04856 0.04868 0.04870 Eigenvalues --- 0.05247 0.05364 0.05408 0.05577 0.05684 Eigenvalues --- 0.05700 0.12250 0.12262 0.12305 0.12640 Eigenvalues --- 0.12659 0.12680 0.12908 0.12982 0.13193 Eigenvalues --- 0.13246 0.13274 0.13918 0.14574 0.14595 Eigenvalues --- 0.14649 0.14943 0.14967 0.15204 0.18778 Eigenvalues --- 0.18862 0.19263 0.20019 0.20109 0.21101 Eigenvalues --- 0.22786 0.23060 0.26210 0.26303 0.26791 Eigenvalues --- 0.28262 0.28275 0.28344 0.33013 0.33068 Eigenvalues --- 0.33327 0.33443 0.33460 0.33476 0.33569 Eigenvalues --- 0.33586 0.33596 0.33747 0.33767 0.33790 Eigenvalues --- 0.34017 0.34028 0.34049 0.34597 0.34610 Eigenvalues --- 0.34668 0.34714 0.34737 0.34860 0.36984 Eigenvalues --- 0.37221 0.37566 Angle between quadratic step and forces= 70.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00592697 RMS(Int)= 0.00001214 Iteration 2 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77159 -0.00002 0.00000 0.00056 0.00056 2.77214 R2 2.91101 0.00003 0.00000 -0.00002 -0.00002 2.91099 R3 2.91865 0.00003 0.00000 0.00012 0.00012 2.91878 R4 2.07142 0.00001 0.00000 0.00006 0.00006 2.07148 R5 2.77135 -0.00006 0.00000 0.00048 0.00048 2.77184 R6 2.77147 0.00002 0.00000 0.00052 0.00052 2.77199 R7 2.91883 -0.00002 0.00000 0.00016 0.00016 2.91899 R8 2.91118 0.00001 0.00000 -0.00005 -0.00005 2.91114 R9 2.07134 -0.00003 0.00000 -0.00008 -0.00008 2.07126 R10 2.07304 -0.00001 0.00000 -0.00003 -0.00003 2.07301 R11 2.07213 -0.00005 0.00000 -0.00017 -0.00017 2.07196 R12 2.06822 0.00001 0.00000 -0.00012 -0.00012 2.06810 R13 2.07274 -0.00001 0.00000 -0.00004 -0.00004 2.07269 R14 2.07298 0.00000 0.00000 -0.00003 -0.00003 2.07295 R15 2.06834 0.00001 0.00000 0.00000 0.00000 2.06834 R16 2.91904 0.00008 0.00000 0.00031 0.00031 2.91935 R17 2.91106 -0.00001 0.00000 -0.00027 -0.00027 2.91079 R18 2.07140 0.00001 0.00000 -0.00001 -0.00001 2.07139 R19 2.06822 0.00002 0.00000 -0.00002 -0.00002 2.06820 R20 2.07304 0.00001 0.00000 0.00006 0.00006 2.07311 R21 2.07209 0.00002 0.00000 0.00009 0.00009 2.07218 R22 2.06836 0.00001 0.00000 0.00004 0.00004 2.06840 R23 2.07283 -0.00002 0.00000 -0.00007 -0.00007 2.07275 R24 2.07301 -0.00001 0.00000 -0.00003 -0.00003 2.07298 R25 2.07303 -0.00001 0.00000 -0.00004 -0.00004 2.07299 R26 2.06831 0.00001 0.00000 -0.00003 -0.00003 2.06828 R27 2.07272 -0.00002 0.00000 -0.00009 -0.00009 2.07263 R28 2.07311 0.00000 0.00000 0.00001 0.00001 2.07311 R29 2.07218 -0.00003 0.00000 -0.00011 -0.00011 2.07207 R30 2.06823 0.00006 0.00000 0.00010 0.00010 2.06833 A1 1.94444 -0.00002 0.00000 -0.00092 -0.00092 1.94352 A2 2.01288 -0.00003 0.00000 0.00103 0.00103 2.01391 A3 1.84555 0.00000 0.00000 -0.00027 -0.00027 1.84528 A4 1.92910 0.00002 0.00000 -0.00058 -0.00058 1.92852 A5 1.85829 0.00002 0.00000 0.00052 0.00052 1.85881 A6 1.86313 0.00001 0.00000 0.00028 0.00028 1.86341 A7 2.06885 -0.00004 0.00000 -0.00110 -0.00112 2.06774 A8 2.06799 0.00017 0.00000 -0.00086 -0.00087 2.06712 A9 2.06890 -0.00015 0.00000 -0.00184 -0.00186 2.06704 A10 2.01277 -0.00009 0.00000 0.00082 0.00082 2.01359 A11 1.94451 0.00005 0.00000 -0.00034 -0.00034 1.94417 A12 1.84547 0.00001 0.00000 -0.00021 -0.00022 1.84526 A13 1.92875 0.00004 0.00000 -0.00043 -0.00043 1.92832 A14 1.86377 0.00002 0.00000 0.00046 0.00046 1.86423 A15 1.85816 -0.00001 0.00000 -0.00034 -0.00034 1.85783 A16 1.92780 -0.00004 0.00000 -0.00054 -0.00054 1.92726 A17 1.94606 -0.00001 0.00000 -0.00029 -0.00029 1.94577 A18 1.94512 -0.00001 0.00000 0.00049 0.00049 1.94561 A19 1.87181 0.00003 0.00000 0.00017 0.00017 1.87198 A20 1.88509 0.00004 0.00000 0.00016 0.00016 1.88525 A21 1.88517 0.00000 0.00000 0.00002 0.00002 1.88519 A22 1.94747 0.00001 0.00000 0.00041 0.00041 1.94788 A23 1.93569 -0.00001 0.00000 -0.00044 -0.00044 1.93526 A24 1.92674 0.00001 0.00000 0.00013 0.00013 1.92686 A25 1.87275 -0.00001 0.00000 -0.00042 -0.00042 1.87234 A26 1.88328 -0.00001 0.00000 0.00004 0.00004 1.88332 A27 1.89585 0.00001 0.00000 0.00028 0.00028 1.89613 A28 2.01282 0.00003 0.00000 0.00141 0.00141 2.01423 A29 1.94405 0.00003 0.00000 -0.00046 -0.00046 1.94359 A30 1.84598 -0.00003 0.00000 -0.00040 -0.00040 1.84559 A31 1.92886 -0.00002 0.00000 -0.00014 -0.00014 1.92872 A32 1.86328 -0.00003 0.00000 -0.00062 -0.00062 1.86266 A33 1.85849 0.00001 0.00000 0.00009 0.00009 1.85858 A34 1.94514 0.00001 0.00000 0.00045 0.00045 1.94559 A35 1.92757 -0.00002 0.00000 -0.00066 -0.00066 1.92691 A36 1.94635 0.00016 0.00000 0.00135 0.00135 1.94770 A37 1.88507 -0.00002 0.00000 -0.00048 -0.00048 1.88459 A38 1.88527 -0.00006 0.00000 -0.00010 -0.00010 1.88517 A39 1.87165 -0.00008 0.00000 -0.00064 -0.00064 1.87101 A40 1.92650 0.00004 0.00000 0.00039 0.00039 1.92689 A41 1.94722 -0.00002 0.00000 -0.00015 -0.00015 1.94707 A42 1.93589 -0.00002 0.00000 -0.00018 -0.00018 1.93571 A43 1.88294 0.00000 0.00000 0.00009 0.00009 1.88303 A44 1.89612 -0.00002 0.00000 -0.00015 -0.00015 1.89597 A45 1.87313 0.00001 0.00000 -0.00001 -0.00001 1.87312 A46 1.93557 0.00001 0.00000 -0.00003 -0.00003 1.93555 A47 1.92624 0.00004 0.00000 0.00023 0.00023 1.92647 A48 1.94740 -0.00006 0.00000 -0.00040 -0.00040 1.94700 A49 1.89619 -0.00002 0.00000 0.00008 0.00008 1.89627 A50 1.87300 0.00001 0.00000 -0.00012 -0.00012 1.87288 A51 1.88341 0.00001 0.00000 0.00025 0.00025 1.88367 A52 1.92774 0.00001 0.00000 -0.00037 -0.00037 1.92737 A53 1.94654 -0.00002 0.00000 -0.00019 -0.00019 1.94636 A54 1.94483 0.00004 0.00000 0.00081 0.00081 1.94564 A55 1.87128 0.00000 0.00000 -0.00005 -0.00005 1.87124 A56 1.88507 -0.00002 0.00000 -0.00026 -0.00026 1.88481 A57 1.88558 -0.00002 0.00000 0.00002 0.00002 1.88560 D1 -1.25681 -0.00002 0.00000 -0.00245 -0.00245 -1.25926 D2 2.30296 0.00005 0.00000 0.00772 0.00772 2.31068 D3 0.96039 -0.00003 0.00000 -0.00321 -0.00321 0.95718 D4 -1.76303 0.00004 0.00000 0.00696 0.00696 -1.75606 D5 3.01446 -0.00003 0.00000 -0.00245 -0.00246 3.01201 D6 0.29105 0.00003 0.00000 0.00771 0.00772 0.29876 D7 -3.05350 -0.00001 0.00000 0.00365 0.00365 -3.04985 D8 -0.95127 0.00000 0.00000 0.00388 0.00388 -0.94739 D9 1.14264 0.00000 0.00000 0.00409 0.00409 1.14673 D10 0.96763 0.00002 0.00000 0.00349 0.00349 0.97112 D11 3.06985 0.00004 0.00000 0.00372 0.00372 3.07357 D12 -1.11942 0.00004 0.00000 0.00393 0.00393 -1.11549 D13 -1.04946 -0.00001 0.00000 0.00316 0.00316 -1.04630 D14 1.05276 0.00000 0.00000 0.00339 0.00339 1.05615 D15 -3.13651 0.00001 0.00000 0.00360 0.00360 -3.13291 D16 3.07115 0.00000 0.00000 -0.00347 -0.00347 3.06768 D17 -1.13293 0.00000 0.00000 -0.00389 -0.00389 -1.13683 D18 0.97583 -0.00001 0.00000 -0.00343 -0.00343 0.97240 D19 -0.98710 -0.00003 0.00000 -0.00441 -0.00441 -0.99151 D20 1.09200 -0.00004 0.00000 -0.00483 -0.00483 1.08717 D21 -3.08242 -0.00005 0.00000 -0.00437 -0.00437 -3.08680 D22 1.02696 0.00001 0.00000 -0.00393 -0.00393 1.02303 D23 3.10606 0.00000 0.00000 -0.00435 -0.00435 3.10171 D24 -1.06836 0.00000 0.00000 -0.00389 -0.00389 -1.07226 D25 -1.75885 0.00004 0.00000 0.01008 0.01008 -1.74877 D26 2.30766 0.00003 0.00000 0.01028 0.01028 2.31794 D27 0.29591 0.00002 0.00000 0.01097 0.01097 0.30688 D28 0.96435 0.00005 0.00000 0.00014 0.00014 0.96449 D29 -1.25233 0.00004 0.00000 0.00035 0.00035 -1.25198 D30 3.01911 0.00003 0.00000 0.00104 0.00104 3.02015 D31 0.96109 0.00002 0.00000 -0.00313 -0.00313 0.95796 D32 -1.25537 -0.00001 0.00000 -0.00372 -0.00372 -1.25909 D33 3.01562 -0.00002 0.00000 -0.00337 -0.00337 3.01224 D34 -1.76232 0.00006 0.00000 0.00686 0.00686 -1.75546 D35 2.30441 0.00004 0.00000 0.00627 0.00627 2.31068 D36 0.29221 0.00002 0.00000 0.00662 0.00662 0.29883 D37 3.07653 -0.00002 0.00000 -0.00205 -0.00205 3.07449 D38 -1.12716 -0.00002 0.00000 -0.00237 -0.00237 -1.12953 D39 0.98095 -0.00003 0.00000 -0.00221 -0.00221 0.97874 D40 -0.98203 0.00000 0.00000 -0.00221 -0.00221 -0.98425 D41 1.09746 0.00000 0.00000 -0.00254 -0.00254 1.09492 D42 -3.07761 -0.00001 0.00000 -0.00237 -0.00237 -3.07999 D43 1.03205 0.00001 0.00000 -0.00257 -0.00257 1.02948 D44 3.11154 0.00001 0.00000 -0.00290 -0.00290 3.10865 D45 -1.06353 0.00000 0.00000 -0.00273 -0.00273 -1.06626 D46 1.14445 -0.00001 0.00000 0.00366 0.00366 1.14811 D47 -3.05188 -0.00003 0.00000 0.00311 0.00311 -3.04877 D48 -0.94968 -0.00001 0.00000 0.00326 0.00326 -0.94642 D49 -1.11723 0.00004 0.00000 0.00318 0.00318 -1.11405 D50 0.96962 0.00003 0.00000 0.00264 0.00264 0.97226 D51 3.07183 0.00004 0.00000 0.00278 0.00278 3.07461 D52 -3.13483 0.00001 0.00000 0.00304 0.00304 -3.13178 D53 -1.04797 -0.00001 0.00000 0.00249 0.00249 -1.04548 D54 1.05423 0.00001 0.00000 0.00264 0.00264 1.05687 D55 0.97853 -0.00002 0.00000 -0.00538 -0.00538 0.97315 D56 3.07394 -0.00005 0.00000 -0.00613 -0.00613 3.06780 D57 -1.12992 -0.00006 0.00000 -0.00650 -0.00650 -1.13642 D58 -3.08053 0.00003 0.00000 -0.00496 -0.00496 -3.08550 D59 -0.98513 0.00000 0.00000 -0.00572 -0.00572 -0.99085 D60 1.09420 -0.00001 0.00000 -0.00609 -0.00609 1.08811 D61 -1.06628 0.00002 0.00000 -0.00528 -0.00528 -1.07156 D62 1.02913 -0.00001 0.00000 -0.00603 -0.00603 1.02309 D63 3.10846 -0.00002 0.00000 -0.00640 -0.00640 3.10206 D64 -0.95640 0.00000 0.00000 -0.00425 -0.00425 -0.96066 D65 1.13697 0.00002 0.00000 -0.00398 -0.00398 1.13299 D66 -3.05892 0.00001 0.00000 -0.00421 -0.00421 -3.06313 D67 3.06532 -0.00004 0.00000 -0.00566 -0.00566 3.05966 D68 -1.12449 -0.00003 0.00000 -0.00539 -0.00539 -1.12988 D69 0.96281 -0.00004 0.00000 -0.00562 -0.00562 0.95718 D70 1.04807 -0.00001 0.00000 -0.00491 -0.00491 1.04316 D71 3.14144 0.00001 0.00000 -0.00463 -0.00463 3.13681 D72 -1.05445 -0.00001 0.00000 -0.00487 -0.00487 -1.05932 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 06:05:06 2019.