Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556584/Gau-3514.inp" -scrdir="/scratch/webmo-13362/556584/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3515. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C14H16N3(+1) para azo arenium ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 N 4 B8 3 A7 2 D6 0 C 9 B9 4 A8 3 D7 0 H 10 B10 9 A9 4 D8 0 H 10 B11 9 A10 4 D9 0 H 10 B12 9 A11 4 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 14 B15 9 A14 10 D13 0 H 14 B16 9 A15 10 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 N 1 B20 2 A19 3 D18 0 N 21 B21 1 A20 2 D19 0 C 22 B22 21 A21 1 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 H 28 B28 27 A27 26 D26 0 H 27 B29 26 A28 25 D27 0 H 26 B30 25 A29 24 D28 0 H 25 B31 24 A30 23 D29 0 H 24 B32 23 A31 22 D30 0 Variables: B1 1.48324 B2 1.34144 B3 1.45084 B4 1.44818 B5 1.48234 B6 1.0838 B7 1.07953 B8 1.32153 B9 1.47348 B10 1.09222 B11 1.08573 B12 1.08729 B13 1.47465 B14 1.08685 B15 1.08656 B16 1.09201 B17 1.07941 B18 1.08407 B19 1.10227 B20 1.51202 B21 1.23967 B22 1.41579 B23 1.40165 B24 1.3833 B25 1.39793 B26 1.39047 B27 1.38876 B28 1.08279 B29 1.08259 B30 1.08322 B31 1.08301 B32 1.08153 A1 123.2128 A2 120.84691 A3 118.07607 A4 113.59082 A5 116.44115 A6 119.4289 A7 121.05286 A8 122.81026 A9 110.54303 A10 111.05371 A11 108.16274 A12 114.93066 A13 110.89385 A14 108.23204 A15 110.61278 A16 119.42553 A17 116.884 A18 108.00999 A19 110.10326 A20 111.11063 A21 116.96465 A22 124.39319 A23 119.13911 A24 120.32725 A25 120.42038 A26 119.70034 A27 121.35306 A28 120.2569 A29 119.69219 A30 119.86012 A31 119.84933 D1 3.33902 D2 0.43966 D3 -4.99745 D4 -177.36429 D5 178.50482 D6 179.53513 D7 6.99438 D8 -88.80492 D9 33.51149 D10 152.06372 D11 91.00511 D12 -139.06435 D13 -20.49147 D14 98.69736 D15 179.94542 D16 174.91094 D17 113.83974 D18 -130.43407 D19 -156.15508 D20 -179.5986 D21 1.12555 D22 -179.79361 D23 -0.00076 D24 -0.02021 D25 0.00562 D26 179.84995 D27 179.95096 D28 179.99147 D29 179.99315 D30 0.23168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4832 estimate D2E/DX2 ! ! R2 R(1,6) 1.4823 estimate D2E/DX2 ! ! R3 R(1,20) 1.1023 estimate D2E/DX2 ! ! R4 R(1,21) 1.512 estimate D2E/DX2 ! ! R5 R(2,3) 1.3414 estimate D2E/DX2 ! ! R6 R(2,19) 1.0841 estimate D2E/DX2 ! ! R7 R(3,4) 1.4508 estimate D2E/DX2 ! ! R8 R(3,18) 1.0794 estimate D2E/DX2 ! ! R9 R(4,5) 1.4482 estimate D2E/DX2 ! ! R10 R(4,9) 1.3215 estimate D2E/DX2 ! ! R11 R(5,6) 1.3435 estimate D2E/DX2 ! ! R12 R(5,8) 1.0795 estimate D2E/DX2 ! ! R13 R(6,7) 1.0838 estimate D2E/DX2 ! ! R14 R(9,10) 1.4735 estimate D2E/DX2 ! ! R15 R(9,14) 1.4747 estimate D2E/DX2 ! ! R16 R(10,11) 1.0922 estimate D2E/DX2 ! ! R17 R(10,12) 1.0857 estimate D2E/DX2 ! ! R18 R(10,13) 1.0873 estimate D2E/DX2 ! ! R19 R(14,15) 1.0868 estimate D2E/DX2 ! ! R20 R(14,16) 1.0866 estimate D2E/DX2 ! ! R21 R(14,17) 1.092 estimate D2E/DX2 ! ! R22 R(21,22) 1.2397 estimate D2E/DX2 ! ! R23 R(22,23) 1.4158 estimate D2E/DX2 ! ! R24 R(23,24) 1.4017 estimate D2E/DX2 ! ! R25 R(23,28) 1.3965 estimate D2E/DX2 ! ! R26 R(24,25) 1.3833 estimate D2E/DX2 ! ! R27 R(24,33) 1.0815 estimate D2E/DX2 ! ! R28 R(25,26) 1.3979 estimate D2E/DX2 ! ! R29 R(25,32) 1.083 estimate D2E/DX2 ! ! R30 R(26,27) 1.3905 estimate D2E/DX2 ! ! R31 R(26,31) 1.0832 estimate D2E/DX2 ! ! R32 R(27,28) 1.3888 estimate D2E/DX2 ! ! R33 R(27,30) 1.0826 estimate D2E/DX2 ! ! R34 R(28,29) 1.0828 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.5908 estimate D2E/DX2 ! ! A2 A(2,1,20) 108.01 estimate D2E/DX2 ! ! A3 A(2,1,21) 110.1033 estimate D2E/DX2 ! ! A4 A(6,1,20) 107.2547 estimate D2E/DX2 ! ! A5 A(6,1,21) 111.1874 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.3427 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.2128 estimate D2E/DX2 ! ! A8 A(1,2,19) 116.884 estimate D2E/DX2 ! ! A9 A(3,2,19) 119.9031 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.8469 estimate D2E/DX2 ! ! A11 A(2,3,18) 119.4255 estimate D2E/DX2 ! ! A12 A(4,3,18) 119.6411 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.0761 estimate D2E/DX2 ! ! A14 A(3,4,9) 121.0529 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.8648 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.8509 estimate D2E/DX2 ! ! A17 A(4,5,8) 119.6974 estimate D2E/DX2 ! ! A18 A(6,5,8) 119.4289 estimate D2E/DX2 ! ! A19 A(1,6,5) 123.2407 estimate D2E/DX2 ! ! A20 A(1,6,7) 116.4412 estimate D2E/DX2 ! ! A21 A(5,6,7) 120.3161 estimate D2E/DX2 ! ! A22 A(4,9,10) 122.8103 estimate D2E/DX2 ! ! A23 A(4,9,14) 122.2588 estimate D2E/DX2 ! ! A24 A(10,9,14) 114.9307 estimate D2E/DX2 ! ! A25 A(9,10,11) 110.543 estimate D2E/DX2 ! ! A26 A(9,10,12) 111.0537 estimate D2E/DX2 ! ! A27 A(9,10,13) 108.1627 estimate D2E/DX2 ! ! A28 A(11,10,12) 109.9451 estimate D2E/DX2 ! ! A29 A(11,10,13) 108.8904 estimate D2E/DX2 ! ! A30 A(12,10,13) 108.1705 estimate D2E/DX2 ! ! A31 A(9,14,15) 110.8938 estimate D2E/DX2 ! ! A32 A(9,14,16) 108.232 estimate D2E/DX2 ! ! A33 A(9,14,17) 110.6128 estimate D2E/DX2 ! ! A34 A(15,14,16) 108.2289 estimate D2E/DX2 ! ! A35 A(15,14,17) 109.932 estimate D2E/DX2 ! ! A36 A(16,14,17) 108.8691 estimate D2E/DX2 ! ! A37 A(1,21,22) 111.1106 estimate D2E/DX2 ! ! A38 A(21,22,23) 116.9646 estimate D2E/DX2 ! ! A39 A(22,23,24) 124.3932 estimate D2E/DX2 ! ! A40 A(22,23,28) 114.9941 estimate D2E/DX2 ! ! A41 A(24,23,28) 120.6125 estimate D2E/DX2 ! ! A42 A(23,24,25) 119.1391 estimate D2E/DX2 ! ! A43 A(23,24,33) 119.8493 estimate D2E/DX2 ! ! A44 A(25,24,33) 121.0116 estimate D2E/DX2 ! ! A45 A(24,25,26) 120.3273 estimate D2E/DX2 ! ! A46 A(24,25,32) 119.8601 estimate D2E/DX2 ! ! A47 A(26,25,32) 119.8126 estimate D2E/DX2 ! ! A48 A(25,26,27) 120.4204 estimate D2E/DX2 ! ! A49 A(25,26,31) 119.6922 estimate D2E/DX2 ! ! A50 A(27,26,31) 119.8874 estimate D2E/DX2 ! ! A51 A(26,27,28) 119.7003 estimate D2E/DX2 ! ! A52 A(26,27,30) 120.2569 estimate D2E/DX2 ! ! A53 A(28,27,30) 120.0427 estimate D2E/DX2 ! ! A54 A(23,28,27) 119.8004 estimate D2E/DX2 ! ! A55 A(23,28,29) 118.8463 estimate D2E/DX2 ! ! A56 A(27,28,29) 121.3531 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -4.9974 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 174.9109 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 113.8397 estimate D2E/DX2 ! ! D4 D(20,1,2,19) -66.2519 estimate D2E/DX2 ! ! D5 D(21,1,2,3) -130.4341 estimate D2E/DX2 ! ! D6 D(21,1,2,19) 49.4743 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 3.1579 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -177.3643 estimate D2E/DX2 ! ! D9 D(20,1,6,5) -116.1114 estimate D2E/DX2 ! ! D10 D(20,1,6,7) 63.3664 estimate D2E/DX2 ! ! D11 D(21,1,6,5) 128.0143 estimate D2E/DX2 ! ! D12 D(21,1,6,7) -52.5079 estimate D2E/DX2 ! ! D13 D(2,1,21,22) -156.1551 estimate D2E/DX2 ! ! D14 D(6,1,21,22) 77.0512 estimate D2E/DX2 ! ! D15 D(20,1,21,22) -39.3838 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 3.339 estimate D2E/DX2 ! ! D17 D(1,2,3,18) 179.9454 estimate D2E/DX2 ! ! D18 D(19,2,3,4) -176.5667 estimate D2E/DX2 ! ! D19 D(19,2,3,18) 0.0397 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.4397 estimate D2E/DX2 ! ! D21 D(2,3,4,9) 179.5351 estimate D2E/DX2 ! ! D22 D(18,3,4,5) -176.1595 estimate D2E/DX2 ! ! D23 D(18,3,4,9) 2.936 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -2.2288 estimate D2E/DX2 ! ! D25 D(3,4,5,8) 179.5195 estimate D2E/DX2 ! ! D26 D(9,4,5,6) 178.6739 estimate D2E/DX2 ! ! D27 D(9,4,5,8) 0.4222 estimate D2E/DX2 ! ! D28 D(3,4,9,10) 6.9944 estimate D2E/DX2 ! ! D29 D(3,4,9,14) -172.8019 estimate D2E/DX2 ! ! D30 D(5,4,9,10) -173.9354 estimate D2E/DX2 ! ! D31 D(5,4,9,14) 6.2683 estimate D2E/DX2 ! ! D32 D(4,5,6,1) 0.2485 estimate D2E/DX2 ! ! D33 D(4,5,6,7) -179.2099 estimate D2E/DX2 ! ! D34 D(8,5,6,1) 178.5048 estimate D2E/DX2 ! ! D35 D(8,5,6,7) -0.9535 estimate D2E/DX2 ! ! D36 D(4,9,10,11) -88.8049 estimate D2E/DX2 ! ! D37 D(4,9,10,12) 33.5115 estimate D2E/DX2 ! ! D38 D(4,9,10,13) 152.0637 estimate D2E/DX2 ! ! D39 D(14,9,10,11) 91.0051 estimate D2E/DX2 ! ! D40 D(14,9,10,12) -146.6785 estimate D2E/DX2 ! ! D41 D(14,9,10,13) -28.1262 estimate D2E/DX2 ! ! D42 D(4,9,14,15) 40.7468 estimate D2E/DX2 ! ! D43 D(4,9,14,16) 159.3197 estimate D2E/DX2 ! ! D44 D(4,9,14,17) -81.4914 estimate D2E/DX2 ! ! D45 D(10,9,14,15) -139.0643 estimate D2E/DX2 ! ! D46 D(10,9,14,16) -20.4915 estimate D2E/DX2 ! ! D47 D(10,9,14,17) 98.6974 estimate D2E/DX2 ! ! D48 D(1,21,22,23) -179.5986 estimate D2E/DX2 ! ! D49 D(21,22,23,24) 1.1255 estimate D2E/DX2 ! ! D50 D(21,22,23,28) -178.7129 estimate D2E/DX2 ! ! D51 D(22,23,24,25) -179.7936 estimate D2E/DX2 ! ! D52 D(22,23,24,33) 0.2317 estimate D2E/DX2 ! ! D53 D(28,23,24,25) 0.0363 estimate D2E/DX2 ! ! D54 D(28,23,24,33) -179.9384 estimate D2E/DX2 ! ! D55 D(22,23,28,27) 179.7942 estimate D2E/DX2 ! ! D56 D(22,23,28,29) -0.0306 estimate D2E/DX2 ! ! D57 D(24,23,28,27) -0.0509 estimate D2E/DX2 ! ! D58 D(24,23,28,29) -179.8758 estimate D2E/DX2 ! ! D59 D(23,24,25,26) -0.0008 estimate D2E/DX2 ! ! D60 D(23,24,25,32) 179.9932 estimate D2E/DX2 ! ! D61 D(33,24,25,26) 179.9736 estimate D2E/DX2 ! ! D62 D(33,24,25,32) -0.0324 estimate D2E/DX2 ! ! D63 D(24,25,26,27) -0.0202 estimate D2E/DX2 ! ! D64 D(24,25,26,31) 179.9915 estimate D2E/DX2 ! ! D65 D(32,25,26,27) 179.9859 estimate D2E/DX2 ! ! D66 D(32,25,26,31) -0.0024 estimate D2E/DX2 ! ! D67 D(25,26,27,28) 0.0056 estimate D2E/DX2 ! ! D68 D(25,26,27,30) 179.951 estimate D2E/DX2 ! ! D69 D(31,26,27,28) 179.9939 estimate D2E/DX2 ! ! D70 D(31,26,27,30) -0.0607 estimate D2E/DX2 ! ! D71 D(26,27,28,23) 0.0296 estimate D2E/DX2 ! ! D72 D(26,27,28,29) 179.8499 estimate D2E/DX2 ! ! D73 D(30,27,28,23) -179.9158 estimate D2E/DX2 ! ! D74 D(30,27,28,29) -0.0955 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 174 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.483237 3 6 0 1.122302 0.000000 2.218009 4 6 0 2.425811 0.072549 1.585132 5 6 0 2.478332 0.154578 0.140233 6 6 0 1.353296 0.118337 -0.593237 7 1 0 1.403507 0.167524 -1.674754 8 1 0 3.434211 0.217533 -0.357481 9 7 0 3.533740 0.081997 2.305442 10 6 0 3.539832 -0.129332 3.763679 11 1 0 3.416479 0.820235 4.289085 12 1 0 2.757729 -0.821321 4.060780 13 1 0 4.498336 -0.562283 4.039402 14 6 0 4.861046 0.310534 1.704921 15 1 0 4.815825 1.091414 0.950319 16 1 0 5.538060 0.635516 2.490192 17 1 0 5.247517 -0.610916 1.264404 18 1 0 1.051005 0.000896 3.295061 19 1 0 -0.966906 0.001546 1.973437 20 1 0 -0.423686 -0.958824 -0.340803 21 7 0 -0.920908 1.080760 -0.519701 22 7 0 -1.312902 0.819955 -1.666483 23 6 0 -2.178729 1.758525 -2.277958 24 6 0 -2.594494 2.957306 -1.682402 25 6 0 -3.447820 3.794629 -2.378282 26 6 0 -3.888424 3.447561 -3.658762 27 6 0 -3.474145 2.257961 -4.247505 28 6 0 -2.617281 1.410533 -3.557348 29 1 0 -2.279837 0.476710 -3.989250 30 1 0 -3.817626 1.991422 -5.238960 31 1 0 -4.556656 4.110843 -4.194388 32 1 0 -3.776503 4.723712 -1.929182 33 1 0 -2.246453 3.215067 -0.691374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483237 0.000000 3 C 2.485785 1.341436 0.000000 4 C 2.898701 2.429034 1.450839 0.000000 5 C 2.487104 2.823063 2.485933 1.448178 0.000000 6 C 1.482344 2.481362 2.823202 2.428513 1.343502 7 H 2.191506 3.459885 3.906501 3.417745 2.109406 8 H 3.459612 3.902482 3.467765 2.193544 1.079531 9 N 4.220083 3.629058 2.414415 1.321530 2.409830 10 C 5.168405 4.212784 2.872329 2.455171 3.786390 11 H 5.544490 4.496432 3.197717 2.975201 4.305368 12 H 4.976904 3.863077 2.597113 2.652924 4.049831 13 H 6.071899 5.204341 3.877014 3.274418 4.449474 14 C 5.160713 4.875997 3.786542 2.449766 2.854803 15 H 5.028565 4.966624 4.054668 2.674554 2.645331 16 H 6.105330 5.664623 4.469551 3.289705 3.887872 17 H 5.432160 5.287489 4.277847 2.920961 3.085146 18 H 3.458618 2.094593 1.079410 2.195242 3.466096 19 H 2.197581 1.084069 2.103475 3.415604 3.905601 20 H 1.102270 2.103800 3.139577 3.590625 3.145277 21 N 1.512020 2.455173 3.582989 4.080115 3.584433 22 N 2.274468 3.509527 4.657449 5.010947 4.252106 23 C 3.609482 4.688908 5.848328 6.242417 5.487122 24 C 4.278730 5.049587 6.146010 6.648463 6.075430 25 C 5.651804 6.418566 7.510733 8.003878 7.396767 26 C 6.355474 7.310655 8.457511 8.874609 8.112440 27 C 5.933749 7.071738 8.247945 8.579345 7.688202 28 C 4.636215 5.852116 7.023449 7.325850 6.419876 29 H 4.619418 5.947523 7.094496 7.306176 6.308452 30 H 6.781351 7.982979 9.163789 9.446206 8.482264 31 H 7.433373 8.360477 9.500970 9.922979 9.161442 32 H 6.348006 6.944065 7.969375 8.511899 8.017632 33 H 3.982613 4.484656 5.490872 6.073545 5.690497 6 7 8 9 10 6 C 0.000000 7 H 1.083798 0.000000 8 H 2.096575 2.421047 0.000000 9 N 3.627395 4.515215 2.668227 0.000000 10 C 4.881086 5.850518 4.137080 1.473483 0.000000 11 H 5.346631 6.328149 4.685525 2.119808 1.092220 12 H 4.951290 5.975624 4.588886 2.121176 1.085726 13 H 5.640555 6.539278 4.590540 2.086183 1.087290 14 C 4.197950 4.837069 2.509584 1.474651 2.485473 15 H 3.913893 4.403237 2.093530 2.121090 3.321652 16 H 5.223721 5.887302 3.565128 2.087538 2.489916 17 H 4.375797 4.901125 2.570003 2.121537 3.065043 18 H 3.901800 4.985087 4.366654 2.673929 2.535906 19 H 3.461906 4.353815 4.984943 4.513592 4.851059 20 H 2.093242 2.527196 4.033294 4.873104 5.765787 21 N 2.470560 2.751555 4.442807 5.368691 6.301577 22 N 2.958502 2.793674 4.960996 6.309573 7.344170 23 C 4.243077 3.965798 6.129273 7.513362 8.530376 24 C 4.983078 4.875136 6.753299 7.856561 8.764536 25 C 6.304935 6.098050 8.015085 9.190379 10.096951 26 C 6.925084 6.534482 8.657512 10.098874 11.093501 27 C 6.421515 5.897497 8.186637 9.838007 10.912109 28 C 5.120664 4.610420 6.948594 8.600719 9.689100 29 H 4.986079 4.361136 6.775490 8.577681 9.713071 30 H 7.199279 6.579544 8.919902 10.705441 11.818514 31 H 7.989738 7.577721 9.681615 11.132560 12.118706 32 H 7.022041 6.903339 8.646982 9.639357 10.463721 33 H 4.749480 4.855591 6.431690 7.225487 8.032036 11 12 13 14 15 11 H 0.000000 12 H 1.783474 0.000000 13 H 1.773164 1.759906 0.000000 14 C 3.004076 3.354864 2.518565 0.000000 15 H 3.630298 4.191572 3.518230 1.086849 0.000000 16 H 2.787695 3.509895 2.217160 1.086560 1.760873 17 H 3.814392 3.750071 2.874761 1.092010 1.784078 18 H 2.693486 2.043348 3.571457 4.140149 4.567375 19 H 5.024594 4.348219 5.869836 5.842311 5.972818 20 H 6.272781 5.432701 6.600738 5.807293 5.772603 21 N 6.481144 6.175038 7.270021 6.242851 5.922093 22 N 7.604989 7.215634 8.260641 7.052909 6.669531 23 C 8.678295 8.438236 9.480421 8.216961 7.732438 24 C 8.738280 8.712545 9.769072 8.606070 8.082426 25 C 10.020948 10.063664 11.104536 9.891851 9.309929 26 C 11.110028 11.044728 12.069727 10.731415 10.127142 27 C 11.064409 10.832628 11.840062 10.425894 9.854026 28 C 9.915707 9.586855 10.594084 9.210150 8.698964 29 H 10.054694 9.584620 10.558522 9.134737 8.667504 30 H 12.020300 11.731665 12.718672 11.241095 10.660848 31 H 12.098277 12.081981 13.100621 11.744671 11.109832 32 H 10.278277 10.455775 11.490809 10.358094 9.762849 33 H 7.912585 7.994826 9.063156 8.043326 7.555186 16 17 18 19 20 16 H 0.000000 17 H 1.772164 0.000000 18 H 4.602632 4.701978 0.000000 19 H 6.556183 6.284655 2.412189 0.000000 20 H 6.789615 5.904259 4.039218 2.563807 0.000000 21 N 7.139746 6.640351 4.427975 2.717086 2.106926 22 N 8.015464 7.326431 5.556603 3.746802 2.390018 23 C 9.140309 8.562225 6.676750 4.757085 3.770508 24 C 9.430784 9.105658 6.841430 4.975010 4.674223 25 C 10.697106 10.406097 8.174268 6.283301 5.990994 26 C 11.600683 11.143348 9.199626 7.220246 6.513792 27 C 11.368762 10.708827 9.080839 7.076566 5.908919 28 C 10.182485 9.444077 7.899298 5.941260 4.557617 29 H 10.155191 9.243639 8.023846 6.123987 4.337882 30 H 12.210943 11.456121 10.024733 8.006552 6.649414 31 H 12.596222 12.174367 10.219069 8.234968 7.591645 32 H 11.090776 10.958567 8.538299 6.739668 6.786423 33 H 8.796312 8.638449 6.090632 4.366369 4.568013 21 22 23 24 25 21 N 0.000000 22 N 1.239673 0.000000 23 C 2.265601 1.415794 0.000000 24 C 2.770232 2.492188 1.401650 0.000000 25 C 4.147853 3.730042 2.401328 1.383301 0.000000 26 C 4.925606 4.184113 2.771736 2.412593 1.397934 27 C 4.669191 3.660670 2.409700 2.800469 2.419926 28 C 3.494815 2.371826 1.396519 2.430730 2.786379 29 H 3.774829 2.539296 2.140512 3.402046 3.868849 30 H 5.611745 4.517584 3.392308 3.883051 3.401734 31 H 5.991943 5.267085 3.854950 3.389808 2.151221 32 H 4.838611 4.623598 3.386276 2.139681 1.083014 33 H 2.518295 2.749349 2.154844 1.081531 2.150542 26 27 28 29 30 26 C 0.000000 27 C 1.390465 0.000000 28 C 2.403242 1.388765 0.000000 29 H 3.394515 2.160075 1.082790 0.000000 30 H 2.149972 1.082591 2.146177 2.494178 0.000000 31 H 1.083223 2.146584 3.385065 4.293356 2.475730 32 H 2.152332 3.397937 3.869351 4.951860 4.292054 33 H 3.399340 3.881926 3.407002 4.286689 4.964517 31 32 33 31 H 0.000000 32 H 2.472935 0.000000 33 H 4.290753 2.479764 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.456394 -0.059824 -0.987948 2 6 0 1.361537 -1.234819 -0.997699 3 6 0 2.634761 -1.185015 -0.578328 4 6 0 3.185102 0.033156 -0.014309 5 6 0 2.317697 1.188033 0.090983 6 6 0 1.053975 1.144193 -0.362981 7 1 0 0.416338 2.017639 -0.291356 8 1 0 2.697869 2.105667 0.513836 9 7 0 4.436143 0.084099 0.408471 10 6 0 5.393002 -1.017896 0.205540 11 1 0 5.342164 -1.727177 1.034564 12 1 0 5.204142 -1.530637 -0.732666 13 1 0 6.393743 -0.594707 0.165195 14 6 0 4.977590 1.253302 1.125685 15 1 0 4.252936 1.641735 1.836486 16 1 0 5.858264 0.935866 1.677282 17 1 0 5.265294 2.036855 0.421585 18 1 0 3.239366 -2.078590 -0.611528 19 1 0 0.949601 -2.167898 -1.364956 20 1 0 0.220580 0.197404 -2.033522 21 7 0 -0.857176 -0.421123 -0.332051 22 7 0 -1.767966 0.328055 -0.714128 23 6 0 -3.055010 0.103954 -0.168447 24 6 0 -3.351645 -0.884220 0.780312 25 6 0 -4.651068 -1.010576 1.237539 26 6 0 -5.653663 -0.162539 0.758107 27 6 0 -5.356678 0.817239 -0.182759 28 6 0 -4.055158 0.952500 -0.647966 29 1 0 -3.794569 1.704539 -1.382108 30 1 0 -6.135329 1.472033 -0.552828 31 1 0 -6.667790 -0.270649 1.123115 32 1 0 -4.893322 -1.770190 1.970491 33 1 0 -2.567307 -1.534042 1.143981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619602 0.1600749 0.1566913 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1072.5808448490 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.22D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18436323. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2476. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 1484 983. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2476. Iteration 1 A^-1*A deviation from orthogonality is 4.42D-15 for 1942 619. Error on total polarization charges = 0.01652 SCF Done: E(RB3LYP) = -707.344136020 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0044 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.42346 -14.38893 -14.38826 -10.29308 -10.24391 Alpha occ. eigenvalues -- -10.22994 -10.22968 -10.22956 -10.22748 -10.22243 Alpha occ. eigenvalues -- -10.21791 -10.21757 -10.19458 -10.19346 -10.19329 Alpha occ. eigenvalues -- -10.19087 -10.18982 -1.06767 -1.02459 -0.90265 Alpha occ. eigenvalues -- -0.88050 -0.82399 -0.80732 -0.78306 -0.76973 Alpha occ. eigenvalues -- -0.76082 -0.73429 -0.68079 -0.64784 -0.63422 Alpha occ. eigenvalues -- -0.62422 -0.59192 -0.57411 -0.54664 -0.53335 Alpha occ. eigenvalues -- -0.53145 -0.51352 -0.50634 -0.48803 -0.48022 Alpha occ. eigenvalues -- -0.47666 -0.46932 -0.45711 -0.44475 -0.44154 Alpha occ. eigenvalues -- -0.44013 -0.43781 -0.42683 -0.41692 -0.41323 Alpha occ. eigenvalues -- -0.39342 -0.38197 -0.37348 -0.36790 -0.36485 Alpha occ. eigenvalues -- -0.31318 -0.30025 -0.27760 -0.27054 -0.25870 Alpha virt. eigenvalues -- -0.12167 -0.09929 -0.04318 -0.03060 -0.00506 Alpha virt. eigenvalues -- 0.00067 0.00564 0.01545 0.01654 0.02276 Alpha virt. eigenvalues -- 0.02840 0.03178 0.03397 0.03640 0.04405 Alpha virt. eigenvalues -- 0.04617 0.04806 0.05162 0.05642 0.05887 Alpha virt. eigenvalues -- 0.06576 0.06855 0.07118 0.07727 0.08378 Alpha virt. eigenvalues -- 0.08646 0.08964 0.09571 0.09738 0.10280 Alpha virt. eigenvalues -- 0.11184 0.11510 0.11815 0.12178 0.12566 Alpha virt. eigenvalues -- 0.12780 0.13112 0.13158 0.13784 0.14063 Alpha virt. eigenvalues -- 0.14253 0.14519 0.14739 0.15311 0.15797 Alpha virt. eigenvalues -- 0.15907 0.16250 0.16487 0.16710 0.17354 Alpha virt. eigenvalues -- 0.17495 0.18148 0.18464 0.19151 0.19307 Alpha virt. eigenvalues -- 0.19606 0.19731 0.20162 0.20351 0.20397 Alpha virt. eigenvalues -- 0.20832 0.20991 0.21150 0.21557 0.21923 Alpha virt. eigenvalues -- 0.22131 0.22599 0.22918 0.22968 0.23388 Alpha virt. eigenvalues -- 0.23768 0.23998 0.24214 0.24894 0.24951 Alpha virt. eigenvalues -- 0.25065 0.25889 0.26229 0.26413 0.26834 Alpha virt. eigenvalues -- 0.27175 0.27622 0.27985 0.28121 0.28723 Alpha virt. eigenvalues -- 0.29285 0.29747 0.29950 0.30672 0.31141 Alpha virt. eigenvalues -- 0.31340 0.31716 0.32042 0.32391 0.32804 Alpha virt. eigenvalues -- 0.33644 0.34969 0.35316 0.35664 0.36269 Alpha virt. eigenvalues -- 0.37205 0.38129 0.40216 0.41861 0.42358 Alpha virt. eigenvalues -- 0.42634 0.43604 0.44671 0.45279 0.46421 Alpha virt. eigenvalues -- 0.47144 0.47511 0.47845 0.48585 0.49164 Alpha virt. eigenvalues -- 0.49493 0.49930 0.50333 0.50784 0.51327 Alpha virt. eigenvalues -- 0.51509 0.51862 0.51952 0.53174 0.53357 Alpha virt. eigenvalues -- 0.54274 0.54345 0.55581 0.56513 0.57056 Alpha virt. eigenvalues -- 0.57292 0.57586 0.58470 0.59412 0.60083 Alpha virt. eigenvalues -- 0.60630 0.61342 0.61508 0.62178 0.63255 Alpha virt. eigenvalues -- 0.63310 0.63370 0.63762 0.63962 0.64230 Alpha virt. eigenvalues -- 0.64601 0.65681 0.65979 0.66262 0.67215 Alpha virt. eigenvalues -- 0.68022 0.68617 0.68973 0.69014 0.69689 Alpha virt. eigenvalues -- 0.70359 0.71086 0.71472 0.71904 0.72223 Alpha virt. eigenvalues -- 0.72649 0.73461 0.74227 0.74694 0.75094 Alpha virt. eigenvalues -- 0.75504 0.75827 0.77116 0.78014 0.78216 Alpha virt. eigenvalues -- 0.78849 0.79689 0.79761 0.80095 0.80328 Alpha virt. eigenvalues -- 0.81193 0.81493 0.82074 0.82597 0.83021 Alpha virt. eigenvalues -- 0.83371 0.84094 0.84199 0.85205 0.85550 Alpha virt. eigenvalues -- 0.86162 0.87222 0.89290 0.89788 0.91351 Alpha virt. eigenvalues -- 0.92469 0.93340 0.93844 0.94780 0.95737 Alpha virt. eigenvalues -- 0.95947 0.98900 0.99741 1.00096 1.01354 Alpha virt. eigenvalues -- 1.02253 1.03074 1.04737 1.07002 1.07126 Alpha virt. eigenvalues -- 1.08691 1.09628 1.10041 1.11856 1.12529 Alpha virt. eigenvalues -- 1.12879 1.13906 1.14430 1.15287 1.16591 Alpha virt. eigenvalues -- 1.17881 1.18164 1.19236 1.20503 1.21050 Alpha virt. eigenvalues -- 1.22266 1.22604 1.23973 1.25050 1.26316 Alpha virt. eigenvalues -- 1.27416 1.27793 1.28532 1.29614 1.30717 Alpha virt. eigenvalues -- 1.30914 1.31728 1.32385 1.32738 1.33284 Alpha virt. eigenvalues -- 1.33853 1.34986 1.35374 1.36402 1.37264 Alpha virt. eigenvalues -- 1.38846 1.39268 1.40470 1.41869 1.43332 Alpha virt. eigenvalues -- 1.44369 1.44954 1.47987 1.48834 1.49208 Alpha virt. eigenvalues -- 1.50528 1.51032 1.52192 1.53263 1.53710 Alpha virt. eigenvalues -- 1.55288 1.55879 1.56293 1.57975 1.59132 Alpha virt. eigenvalues -- 1.59971 1.60572 1.61542 1.61732 1.65709 Alpha virt. eigenvalues -- 1.68636 1.69368 1.71274 1.73493 1.73800 Alpha virt. eigenvalues -- 1.75585 1.76215 1.77000 1.77337 1.78646 Alpha virt. eigenvalues -- 1.81536 1.84101 1.85240 1.85698 1.87647 Alpha virt. eigenvalues -- 1.87899 1.88783 1.92885 1.93686 1.94742 Alpha virt. eigenvalues -- 1.96344 1.98580 1.99354 2.01769 2.03576 Alpha virt. eigenvalues -- 2.06172 2.09753 2.10115 2.13478 2.15862 Alpha virt. eigenvalues -- 2.18660 2.19248 2.19751 2.20945 2.22383 Alpha virt. eigenvalues -- 2.24883 2.25362 2.27136 2.29784 2.30864 Alpha virt. eigenvalues -- 2.32164 2.33719 2.34272 2.34893 2.35240 Alpha virt. eigenvalues -- 2.36784 2.37406 2.43501 2.44207 2.44449 Alpha virt. eigenvalues -- 2.51831 2.53757 2.55424 2.60633 2.62144 Alpha virt. eigenvalues -- 2.62267 2.63406 2.64352 2.65131 2.66624 Alpha virt. eigenvalues -- 2.67440 2.71853 2.72714 2.73876 2.74253 Alpha virt. eigenvalues -- 2.74592 2.75206 2.76605 2.76852 2.78138 Alpha virt. eigenvalues -- 2.80313 2.82501 2.82885 2.84064 2.85123 Alpha virt. eigenvalues -- 2.86093 2.86704 2.87045 2.89718 2.91137 Alpha virt. eigenvalues -- 2.91462 2.94497 2.97388 2.97961 2.99131 Alpha virt. eigenvalues -- 3.02891 3.03481 3.04451 3.06588 3.09148 Alpha virt. eigenvalues -- 3.09457 3.10151 3.11658 3.12506 3.13215 Alpha virt. eigenvalues -- 3.14099 3.14858 3.18746 3.19667 3.20543 Alpha virt. eigenvalues -- 3.22584 3.25115 3.26706 3.27533 3.28210 Alpha virt. eigenvalues -- 3.28372 3.28771 3.29366 3.30062 3.30698 Alpha virt. eigenvalues -- 3.31885 3.32225 3.32677 3.34532 3.36970 Alpha virt. eigenvalues -- 3.38097 3.38707 3.39115 3.40689 3.42511 Alpha virt. eigenvalues -- 3.43992 3.44301 3.45165 3.45991 3.46934 Alpha virt. eigenvalues -- 3.47788 3.49776 3.51203 3.51615 3.52233 Alpha virt. eigenvalues -- 3.55619 3.55998 3.56268 3.56988 3.57816 Alpha virt. eigenvalues -- 3.58215 3.58752 3.59215 3.60486 3.60969 Alpha virt. eigenvalues -- 3.62613 3.62953 3.64145 3.65304 3.65500 Alpha virt. eigenvalues -- 3.68728 3.70518 3.71175 3.71920 3.73087 Alpha virt. eigenvalues -- 3.73931 3.75015 3.75717 3.76008 3.78592 Alpha virt. eigenvalues -- 3.80393 3.81695 3.83228 3.84746 3.85269 Alpha virt. eigenvalues -- 3.86570 3.87343 3.89576 3.89969 3.91416 Alpha virt. eigenvalues -- 3.92636 3.94038 3.94192 3.95728 3.96921 Alpha virt. eigenvalues -- 3.97375 4.00333 4.02912 4.07204 4.08440 Alpha virt. eigenvalues -- 4.10875 4.19140 4.19728 4.23333 4.23954 Alpha virt. eigenvalues -- 4.27198 4.28631 4.31181 4.42449 4.49060 Alpha virt. eigenvalues -- 4.52168 4.56135 4.60612 4.64892 4.70793 Alpha virt. eigenvalues -- 4.78787 4.79239 4.80506 4.82512 4.92688 Alpha virt. eigenvalues -- 4.96080 4.99194 5.03585 5.04177 5.05476 Alpha virt. eigenvalues -- 5.07150 5.11917 5.13394 5.17425 5.18115 Alpha virt. eigenvalues -- 5.22965 5.28574 5.42584 5.46676 5.51944 Alpha virt. eigenvalues -- 5.55105 5.72923 6.01742 23.65261 23.71266 Alpha virt. eigenvalues -- 23.89242 23.93187 23.97613 23.98970 23.99570 Alpha virt. eigenvalues -- 24.00730 24.07386 24.08317 24.08545 24.09727 Alpha virt. eigenvalues -- 24.13419 24.28525 35.51371 35.63283 35.71301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.279840 -0.443685 0.444896 -0.846138 0.150986 -0.266502 2 C -0.443685 7.073134 -0.747601 0.238607 -0.676552 0.323751 3 C 0.444896 -0.747601 7.348781 -0.174149 -0.289746 -0.668205 4 C -0.846138 0.238607 -0.174149 6.307592 -0.266589 0.218878 5 C 0.150986 -0.676552 -0.289746 -0.266589 8.540475 -1.711873 6 C -0.266502 0.323751 -0.668205 0.218878 -1.711873 8.100183 7 H -0.085135 0.013352 -0.001602 0.026111 -0.062067 0.457208 8 H 0.020103 -0.000363 0.004422 -0.084956 0.446758 -0.034865 9 N -0.033024 -0.023499 -0.190603 0.508214 -0.125117 -0.069655 10 C -0.007977 -0.027605 0.139821 -0.203625 -0.105687 0.011788 11 H 0.001581 -0.003994 0.042480 -0.042825 -0.007444 -0.002801 12 H -0.000258 0.010720 0.029144 -0.019616 -0.011986 -0.000375 13 H -0.001009 0.009587 -0.003212 -0.009722 -0.001558 0.001259 14 C -0.001161 0.018607 -0.115020 -0.265150 0.213722 -0.068569 15 H -0.003443 0.003247 -0.014863 -0.036219 0.043720 0.004589 16 H -0.001271 0.002227 0.002186 0.002337 -0.014201 0.009932 17 H 0.004631 -0.005265 -0.006632 -0.059011 0.055014 0.004568 18 H 0.011470 -0.045802 0.467217 -0.079861 -0.007749 0.005268 19 H -0.067744 0.476920 -0.084707 0.028047 -0.004677 0.007511 20 H 0.385950 -0.031857 0.013179 -0.003980 0.033249 -0.096302 21 N -0.189790 0.015993 -0.048269 0.061856 0.013668 -0.034198 22 N 0.017759 -0.106010 0.102187 -0.009932 -0.018428 0.052001 23 C 0.137812 0.031600 -0.056080 -0.019695 0.071330 -0.113272 24 C -0.342619 0.111606 0.051195 0.030369 0.017284 -0.017139 25 C -0.128801 0.015276 0.005136 0.005688 -0.003495 0.018221 26 C 0.004593 -0.002806 0.000330 0.000032 -0.002002 0.002389 27 C -0.001156 -0.001642 0.003081 -0.000517 -0.006405 -0.003848 28 C 0.238808 -0.148642 -0.014728 -0.014800 -0.054588 0.089568 29 H -0.003774 -0.000088 0.000059 0.000111 -0.000411 0.002561 30 H 0.000042 0.000003 -0.000002 -0.000000 0.000002 -0.000022 31 H 0.000032 0.000000 0.000001 -0.000000 0.000001 -0.000006 32 H -0.000352 0.000085 0.000022 0.000005 -0.000015 0.000054 33 H -0.000581 0.001408 -0.000600 0.000100 -0.000538 0.000277 7 8 9 10 11 12 1 C -0.085135 0.020103 -0.033024 -0.007977 0.001581 -0.000258 2 C 0.013352 -0.000363 -0.023499 -0.027605 -0.003994 0.010720 3 C -0.001602 0.004422 -0.190603 0.139821 0.042480 0.029144 4 C 0.026111 -0.084956 0.508214 -0.203625 -0.042825 -0.019616 5 C -0.062067 0.446758 -0.125117 -0.105687 -0.007444 -0.011986 6 C 0.457208 -0.034865 -0.069655 0.011788 -0.002801 -0.000375 7 H 0.503741 -0.006472 0.000014 0.000069 -0.000001 -0.000001 8 H -0.006472 0.518322 0.000130 0.000564 0.000018 0.000036 9 N 0.000014 0.000130 6.305678 0.347002 -0.019512 -0.030032 10 C 0.000069 0.000564 0.347002 5.044950 0.421819 0.398886 11 H -0.000001 0.000018 -0.019512 0.421819 0.483837 -0.028225 12 H -0.000001 0.000036 -0.030032 0.398886 -0.028225 0.507682 13 H -0.000000 0.000001 -0.035026 0.404847 -0.025746 -0.018856 14 C 0.000326 0.000345 0.360859 -0.082537 -0.007160 -0.002678 15 H 0.000056 -0.002707 -0.026611 -0.003784 0.000452 -0.000501 16 H -0.000002 0.000585 -0.034538 0.007408 0.001858 0.000455 17 H 0.000017 -0.001329 -0.019788 -0.006227 -0.000589 0.000205 18 H 0.000071 -0.000293 0.000121 0.001584 -0.000896 -0.001907 19 H -0.000279 0.000072 -0.000209 -0.000060 0.000009 0.000040 20 H -0.002226 -0.000295 0.001002 0.000179 0.000004 -0.000021 21 N 0.000094 0.000879 0.002794 0.001855 -0.000004 -0.000027 22 N 0.008160 -0.000869 -0.000997 -0.000287 0.000003 -0.000001 23 C -0.000471 0.000172 -0.000120 -0.000336 -0.000002 0.000000 24 C 0.008106 0.000065 0.000386 0.000306 0.000001 -0.000003 25 C 0.000290 0.000016 0.000050 0.000044 -0.000000 -0.000000 26 C 0.000012 -0.000002 0.000002 0.000004 0.000000 0.000000 27 C -0.000241 -0.000004 -0.000008 -0.000002 0.000000 0.000000 28 C -0.008695 -0.000102 -0.000179 -0.000016 -0.000000 0.000001 29 H 0.000015 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 33 H 0.000001 0.000000 0.000002 0.000001 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.001009 -0.001161 -0.003443 -0.001271 0.004631 0.011470 2 C 0.009587 0.018607 0.003247 0.002227 -0.005265 -0.045802 3 C -0.003212 -0.115020 -0.014863 0.002186 -0.006632 0.467217 4 C -0.009722 -0.265150 -0.036219 0.002337 -0.059011 -0.079861 5 C -0.001558 0.213722 0.043720 -0.014201 0.055014 -0.007749 6 C 0.001259 -0.068569 0.004589 0.009932 0.004568 0.005268 7 H -0.000000 0.000326 0.000056 -0.000002 0.000017 0.000071 8 H 0.000001 0.000345 -0.002707 0.000585 -0.001329 -0.000293 9 N -0.035026 0.360859 -0.026611 -0.034538 -0.019788 0.000121 10 C 0.404847 -0.082537 -0.003784 0.007408 -0.006227 0.001584 11 H -0.025746 -0.007160 0.000452 0.001858 -0.000589 -0.000896 12 H -0.018856 -0.002678 -0.000501 0.000455 0.000205 -0.001907 13 H 0.499413 0.007366 0.000207 -0.002218 0.002072 0.000523 14 C 0.007366 5.051503 0.408200 0.399841 0.414531 -0.000362 15 H 0.000207 0.408200 0.504030 -0.018518 -0.030524 0.000033 16 H -0.002218 0.399841 -0.018518 0.495986 -0.023298 -0.000000 17 H 0.002072 0.414531 -0.030524 -0.023298 0.485217 0.000024 18 H 0.000523 -0.000362 0.000033 -0.000000 0.000024 0.521185 19 H -0.000001 0.000078 -0.000001 -0.000000 -0.000001 -0.007273 20 H -0.000001 0.000111 0.000013 0.000001 -0.000011 -0.000254 21 N 0.000006 0.001698 0.000073 0.000001 -0.000022 -0.000535 22 N -0.000000 -0.001318 0.000024 -0.000000 0.000001 0.000068 23 C -0.000000 0.000344 0.000002 -0.000001 -0.000003 -0.000216 24 C 0.000001 0.000278 0.000020 -0.000000 -0.000000 0.000164 25 C 0.000000 0.000057 0.000002 0.000000 -0.000000 0.000005 26 C -0.000000 -0.000006 -0.000000 0.000000 -0.000000 0.000000 27 C -0.000000 -0.000019 0.000000 0.000000 0.000000 0.000001 28 C -0.000000 -0.000467 -0.000011 0.000000 0.000001 -0.000030 29 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000000 -0.000002 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.067744 0.385950 -0.189790 0.017759 0.137812 -0.342619 2 C 0.476920 -0.031857 0.015993 -0.106010 0.031600 0.111606 3 C -0.084707 0.013179 -0.048269 0.102187 -0.056080 0.051195 4 C 0.028047 -0.003980 0.061856 -0.009932 -0.019695 0.030369 5 C -0.004677 0.033249 0.013668 -0.018428 0.071330 0.017284 6 C 0.007511 -0.096302 -0.034198 0.052001 -0.113272 -0.017139 7 H -0.000279 -0.002226 0.000094 0.008160 -0.000471 0.008106 8 H 0.000072 -0.000295 0.000879 -0.000869 0.000172 0.000065 9 N -0.000209 0.001002 0.002794 -0.000997 -0.000120 0.000386 10 C -0.000060 0.000179 0.001855 -0.000287 -0.000336 0.000306 11 H 0.000009 0.000004 -0.000004 0.000003 -0.000002 0.000001 12 H 0.000040 -0.000021 -0.000027 -0.000001 0.000000 -0.000003 13 H -0.000001 -0.000001 0.000006 -0.000000 -0.000000 0.000001 14 C 0.000078 0.000111 0.001698 -0.001318 0.000344 0.000278 15 H -0.000001 0.000013 0.000073 0.000024 0.000002 0.000020 16 H -0.000000 0.000001 0.000001 -0.000000 -0.000001 -0.000000 17 H -0.000001 -0.000011 -0.000022 0.000001 -0.000003 -0.000000 18 H -0.007273 -0.000254 -0.000535 0.000068 -0.000216 0.000164 19 H 0.509626 -0.002609 0.010674 -0.008595 0.000562 -0.000416 20 H -0.002609 0.527648 0.030049 -0.026991 0.007658 0.004782 21 N 0.010674 0.030049 6.824745 0.180053 0.088355 0.085451 22 N -0.008595 -0.026991 0.180053 6.918419 0.230595 0.014316 23 C 0.000562 0.007658 0.088355 0.230595 6.708233 0.361956 24 C -0.000416 0.004782 0.085451 0.014316 0.361956 6.975950 25 C 0.000059 0.000878 0.093798 0.027868 -0.122125 -0.275961 26 C -0.000007 -0.000081 -0.013972 -0.002925 -0.476026 0.057379 27 C -0.000029 -0.000787 -0.035810 0.051269 -0.013522 -0.295690 28 C -0.000316 -0.009196 -0.222782 -0.257189 -0.748607 -1.201233 29 H 0.000000 0.000054 0.002835 0.015293 -0.106161 -0.002584 30 H -0.000000 -0.000000 0.000101 -0.000894 0.022741 -0.001134 31 H 0.000000 0.000000 -0.000088 0.000590 -0.010169 0.029010 32 H -0.000000 0.000000 -0.000348 0.000352 0.025724 -0.106069 33 H -0.000002 0.000011 0.010730 -0.009288 -0.102685 0.514524 25 26 27 28 29 30 1 C -0.128801 0.004593 -0.001156 0.238808 -0.003774 0.000042 2 C 0.015276 -0.002806 -0.001642 -0.148642 -0.000088 0.000003 3 C 0.005136 0.000330 0.003081 -0.014728 0.000059 -0.000002 4 C 0.005688 0.000032 -0.000517 -0.014800 0.000111 -0.000000 5 C -0.003495 -0.002002 -0.006405 -0.054588 -0.000411 0.000002 6 C 0.018221 0.002389 -0.003848 0.089568 0.002561 -0.000022 7 H 0.000290 0.000012 -0.000241 -0.008695 0.000015 0.000000 8 H 0.000016 -0.000002 -0.000004 -0.000102 0.000000 0.000000 9 N 0.000050 0.000002 -0.000008 -0.000179 -0.000000 -0.000000 10 C 0.000044 0.000004 -0.000002 -0.000016 0.000000 -0.000000 11 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 12 H -0.000000 0.000000 0.000000 0.000001 -0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 C 0.000057 -0.000006 -0.000019 -0.000467 -0.000000 -0.000000 15 H 0.000002 -0.000000 0.000000 -0.000011 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000000 18 H 0.000005 0.000000 0.000001 -0.000030 0.000000 0.000000 19 H 0.000059 -0.000007 -0.000029 -0.000316 0.000000 -0.000000 20 H 0.000878 -0.000081 -0.000787 -0.009196 0.000054 -0.000000 21 N 0.093798 -0.013972 -0.035810 -0.222782 0.002835 0.000101 22 N 0.027868 -0.002925 0.051269 -0.257189 0.015293 -0.000894 23 C -0.122125 -0.476026 -0.013522 -0.748607 -0.106161 0.022741 24 C -0.275961 0.057379 -0.295690 -1.201233 -0.002584 -0.001134 25 C 6.237106 0.237331 0.479515 -0.661895 -0.004787 0.021450 26 C 0.237331 5.259047 0.207140 0.440674 0.021100 -0.071786 27 C 0.479515 0.207140 5.549194 -0.146045 -0.061430 0.453239 28 C -0.661895 0.440674 -0.146045 8.318000 0.495602 -0.078433 29 H -0.004787 0.021100 -0.061430 0.495602 0.527121 -0.004986 30 H 0.021450 -0.071786 0.453239 -0.078433 -0.004986 0.549958 31 H -0.079936 0.461026 -0.081888 0.026153 -0.000314 -0.005118 32 H 0.483976 -0.081178 0.031432 -0.009874 0.000083 -0.000342 33 H -0.086283 0.027035 -0.008876 0.006370 -0.000303 0.000083 31 32 33 1 C 0.000032 -0.000352 -0.000581 2 C 0.000000 0.000085 0.001408 3 C 0.000001 0.000022 -0.000600 4 C -0.000000 0.000005 0.000100 5 C 0.000001 -0.000015 -0.000538 6 C -0.000006 0.000054 0.000277 7 H -0.000000 0.000000 0.000001 8 H -0.000000 0.000000 0.000000 9 N 0.000000 -0.000000 0.000002 10 C 0.000000 0.000000 0.000001 11 H -0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 -0.000002 15 H -0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 -0.000002 20 H 0.000000 0.000000 0.000011 21 N -0.000088 -0.000348 0.010730 22 N 0.000590 0.000352 -0.009288 23 C -0.010169 0.025724 -0.102685 24 C 0.029010 -0.106069 0.514524 25 C -0.079936 0.483976 -0.086283 26 C 0.461026 -0.081178 0.027035 27 C -0.081888 0.031432 -0.008876 28 C 0.026153 -0.009874 0.006370 29 H -0.000314 0.000083 -0.000303 30 H -0.005118 -0.000342 0.000083 31 H 0.548846 -0.004867 -0.000328 32 H -0.004867 0.551606 -0.005147 33 H -0.000328 -0.005147 0.524367 Mulliken charges: 1 1 C -0.274084 2 C -0.080711 3 C -0.238118 4 C 0.708840 5 C -0.215080 6 C -0.222379 7 H 0.149548 8 H 0.139768 9 N 0.082664 10 C -0.342987 11 H 0.187136 12 H 0.167318 13 H 0.172068 14 C -0.333415 15 H 0.172512 16 H 0.171230 17 H 0.186420 18 H 0.137446 19 H 0.143328 20 H 0.169846 21 N 0.120137 22 N -0.175233 23 C 0.082406 24 C -0.020300 25 C -0.263481 26 C -0.067306 27 C -0.116953 28 C -0.037352 29 H 0.120005 30 H 0.115099 31 H 0.117053 32 H 0.114850 33 H 0.129724 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.104238 2 C 0.062618 3 C -0.100672 4 C 0.708840 5 C -0.075312 6 C -0.072830 9 N 0.082664 10 C 0.183535 14 C 0.196748 21 N 0.120137 22 N -0.175233 23 C 0.082406 24 C 0.109424 25 C -0.148631 26 C 0.049747 27 C -0.001854 28 C 0.082653 Electronic spatial extent (au): = 6789.9197 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.6278 Y= 0.3076 Z= 0.5441 Tot= 13.6422 Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7218 YY= -85.2986 ZZ= -93.9269 XY= -0.9165 XZ= 4.4792 YZ= 0.9949 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 60.8897 YY= -26.1307 ZZ= -34.7590 XY= -0.9165 XZ= 4.4792 YZ= 0.9949 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 285.6755 YYY= 1.1229 ZZZ= 1.7115 XYY= 41.1531 XXY= 6.8641 XXZ= 67.3456 XZZ= 19.9327 YZZ= -4.2299 YYZ= 1.1135 XYZ= 31.1924 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5097.6845 YYYY= -585.8721 ZZZZ= -432.1862 XXXY= -89.8400 XXXZ= 134.6360 YYYX= -2.3022 YYYZ= 9.1549 ZZZX= 31.7028 ZZZY= -0.9073 XXYY= -1286.5275 XXZZ= -1362.9876 YYZZ= -160.1626 XXYZ= -41.7510 YYXZ= 15.4519 ZZXY= 23.8353 N-N= 1.072580844849D+03 E-N=-3.771600469286D+03 KE= 7.042567395003D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.003770110 -0.000235303 -0.000405050 2 6 0.000887594 0.001296520 0.002699232 3 6 -0.002468988 -0.000020240 -0.000315269 4 6 0.004934321 -0.000055922 0.004257541 5 6 -0.002316074 -0.000126970 -0.003327180 6 6 0.004539673 0.002272872 -0.000236813 7 1 0.000594755 -0.000124437 0.000467661 8 1 -0.000432690 -0.000323969 0.000153925 9 7 -0.003635438 -0.000114763 -0.002462848 10 6 -0.000325660 -0.000513042 0.000858304 11 1 0.000006746 -0.000167507 -0.001054476 12 1 0.000004599 0.000411857 -0.000521387 13 1 -0.000136028 0.000293670 -0.000833665 14 6 0.000806248 0.000578184 -0.000514684 15 1 -0.000380312 -0.000423602 0.000288536 16 1 -0.000802037 -0.000316800 0.000064049 17 1 -0.000848640 0.000179811 0.000513269 18 1 0.000161675 -0.000165367 -0.000411690 19 1 0.000532228 -0.000345112 0.000138681 20 1 0.000410985 0.000397107 0.000301816 21 7 0.002471673 -0.002401610 -0.000539198 22 7 0.001998036 -0.003527542 0.001955656 23 6 -0.001570121 0.002544563 -0.000522828 24 6 0.000694313 -0.001348834 -0.000412516 25 6 -0.000869468 0.000628235 -0.000860173 26 6 -0.000551955 0.000810085 -0.000132467 27 6 -0.000512742 0.000414441 -0.000412568 28 6 0.000542836 0.000236587 0.001569420 29 1 0.000068596 0.000057461 -0.000090156 30 1 -0.000037901 0.000015834 -0.000116253 31 1 -0.000020219 0.000059151 -0.000023225 32 1 -0.000021580 0.000103694 0.000022332 33 1 0.000045687 -0.000089052 -0.000097972 ------------------------------------------------------------------- Cartesian Forces: Max 0.004934321 RMS 0.001399056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006449686 RMS 0.000968511 Search for a local minimum. Step number 1 out of a maximum of 174 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 0.00704 0.00720 0.01102 0.01274 Eigenvalues --- 0.01483 0.01581 0.01606 0.01802 0.01975 Eigenvalues --- 0.01995 0.02023 0.02110 0.02156 0.02178 Eigenvalues --- 0.02184 0.02205 0.02208 0.02227 0.02243 Eigenvalues --- 0.02244 0.02291 0.02730 0.03416 0.05185 Eigenvalues --- 0.06850 0.07219 0.07220 0.07597 0.07612 Eigenvalues --- 0.08044 0.15972 0.15993 0.15999 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 0.17007 0.21174 0.21991 0.22000 Eigenvalues --- 0.22000 0.23347 0.23485 0.24996 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31148 Eigenvalues --- 0.32903 0.33432 0.33679 0.34557 0.34581 Eigenvalues --- 0.35128 0.35179 0.35189 0.35213 0.35311 Eigenvalues --- 0.35327 0.35507 0.35539 0.35608 0.35633 Eigenvalues --- 0.35659 0.35683 0.35810 0.36051 0.36066 Eigenvalues --- 0.37207 0.37815 0.41937 0.42724 0.43100 Eigenvalues --- 0.46066 0.46149 0.47144 0.48141 0.52947 Eigenvalues --- 0.56666 0.61552 0.87172 RFO step: Lambda=-6.25127324D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09101202 RMS(Int)= 0.00233389 Iteration 2 RMS(Cart)= 0.00461716 RMS(Int)= 0.00001315 Iteration 3 RMS(Cart)= 0.00001036 RMS(Int)= 0.00001232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80291 0.00143 0.00000 0.00435 0.00435 2.80726 R2 2.80122 0.00254 0.00000 0.00757 0.00756 2.80879 R3 2.08299 -0.00060 0.00000 -0.00178 -0.00178 2.08121 R4 2.85730 -0.00326 0.00000 -0.01045 -0.01045 2.84686 R5 2.53495 -0.00263 0.00000 -0.00460 -0.00459 2.53035 R6 2.04859 -0.00041 0.00000 -0.00116 -0.00116 2.04743 R7 2.74169 0.00038 0.00000 0.00084 0.00084 2.74253 R8 2.03979 -0.00042 0.00000 -0.00117 -0.00117 2.03862 R9 2.73666 0.00130 0.00000 0.00320 0.00320 2.73986 R10 2.49733 -0.00645 0.00000 -0.01047 -0.01047 2.48686 R11 2.53885 -0.00374 0.00000 -0.00664 -0.00665 2.53221 R12 2.04002 -0.00047 0.00000 -0.00131 -0.00131 2.03871 R13 2.04808 -0.00044 0.00000 -0.00125 -0.00125 2.04684 R14 2.78448 -0.00154 0.00000 -0.00435 -0.00435 2.78013 R15 2.78669 -0.00124 0.00000 -0.00353 -0.00353 2.78316 R16 2.06400 -0.00066 0.00000 -0.00189 -0.00189 2.06210 R17 2.05173 -0.00041 0.00000 -0.00115 -0.00115 2.05058 R18 2.05468 -0.00045 0.00000 -0.00127 -0.00127 2.05341 R19 2.05385 -0.00049 0.00000 -0.00139 -0.00139 2.05246 R20 2.05330 -0.00055 0.00000 -0.00155 -0.00155 2.05175 R21 2.06360 -0.00066 0.00000 -0.00191 -0.00191 2.06169 R22 2.34264 -0.00073 0.00000 -0.00083 -0.00083 2.34181 R23 2.67546 0.00411 0.00000 0.00952 0.00952 2.68498 R24 2.64874 -0.00050 0.00000 -0.00121 -0.00121 2.64752 R25 2.63904 -0.00063 0.00000 -0.00146 -0.00146 2.63758 R26 2.61406 0.00170 0.00000 0.00349 0.00349 2.61755 R27 2.04380 -0.00010 0.00000 -0.00027 -0.00027 2.04353 R28 2.64171 -0.00034 0.00000 -0.00064 -0.00064 2.64108 R29 2.04660 0.00011 0.00000 0.00030 0.00030 2.04690 R30 2.62760 0.00022 0.00000 0.00057 0.00057 2.62817 R31 2.04699 0.00006 0.00000 0.00017 0.00017 2.04716 R32 2.62438 0.00154 0.00000 0.00324 0.00324 2.62762 R33 2.04580 0.00011 0.00000 0.00032 0.00032 2.04612 R34 2.04618 0.00001 0.00000 0.00002 0.00002 2.04620 A1 1.98253 0.00057 0.00000 0.00158 0.00154 1.98407 A2 1.88513 -0.00010 0.00000 0.00158 0.00158 1.88671 A3 1.92166 -0.00038 0.00000 -0.00473 -0.00473 1.91693 A4 1.87195 0.00012 0.00000 0.00393 0.00394 1.87589 A5 1.94059 -0.00064 0.00000 -0.00623 -0.00623 1.93436 A6 1.85603 0.00046 0.00000 0.00464 0.00465 1.86068 A7 2.15047 -0.00051 0.00000 -0.00179 -0.00184 2.14863 A8 2.04001 0.00063 0.00000 0.00322 0.00319 2.04320 A9 2.09270 -0.00012 0.00000 -0.00140 -0.00143 2.09127 A10 2.10918 -0.00022 0.00000 -0.00093 -0.00094 2.10824 A11 2.08437 0.00025 0.00000 0.00153 0.00152 2.08589 A12 2.08813 -0.00002 0.00000 -0.00015 -0.00016 2.08797 A13 2.06082 0.00083 0.00000 0.00295 0.00294 2.06376 A14 2.11277 -0.00054 0.00000 -0.00198 -0.00197 2.11080 A15 2.10949 -0.00029 0.00000 -0.00095 -0.00095 2.10854 A16 2.10925 0.00001 0.00000 -0.00013 -0.00014 2.10910 A17 2.08911 0.00006 0.00000 0.00040 0.00041 2.08952 A18 2.08443 -0.00007 0.00000 -0.00038 -0.00037 2.08406 A19 2.15096 -0.00072 0.00000 -0.00288 -0.00295 2.14801 A20 2.03228 0.00098 0.00000 0.00525 0.00521 2.03749 A21 2.09991 -0.00026 0.00000 -0.00253 -0.00256 2.09735 A22 2.14344 -0.00050 0.00000 -0.00200 -0.00200 2.14144 A23 2.13382 0.00018 0.00000 0.00074 0.00074 2.13455 A24 2.00592 0.00032 0.00000 0.00127 0.00127 2.00719 A25 1.92934 -0.00104 0.00000 -0.00709 -0.00710 1.92224 A26 1.93825 -0.00025 0.00000 -0.00126 -0.00127 1.93699 A27 1.88780 -0.00080 0.00000 -0.00471 -0.00472 1.88307 A28 1.91890 0.00061 0.00000 0.00324 0.00323 1.92214 A29 1.90050 0.00077 0.00000 0.00409 0.00407 1.90457 A30 1.88793 0.00076 0.00000 0.00600 0.00600 1.89393 A31 1.93546 -0.00017 0.00000 -0.00060 -0.00061 1.93486 A32 1.88901 -0.00071 0.00000 -0.00431 -0.00432 1.88469 A33 1.93056 -0.00095 0.00000 -0.00642 -0.00643 1.92413 A34 1.88895 0.00063 0.00000 0.00503 0.00503 1.89398 A35 1.91868 0.00057 0.00000 0.00336 0.00335 1.92203 A36 1.90012 0.00065 0.00000 0.00316 0.00314 1.90327 A37 1.93925 0.00333 0.00000 0.01330 0.01330 1.95254 A38 2.04142 -0.00324 0.00000 -0.01293 -0.01293 2.02849 A39 2.17107 0.00024 0.00000 0.00119 0.00119 2.17226 A40 2.00703 0.00081 0.00000 0.00347 0.00347 2.01049 A41 2.10508 -0.00105 0.00000 -0.00465 -0.00465 2.10043 A42 2.07937 0.00084 0.00000 0.00347 0.00347 2.08284 A43 2.09177 -0.00052 0.00000 -0.00235 -0.00235 2.08942 A44 2.11205 -0.00032 0.00000 -0.00112 -0.00112 2.11093 A45 2.10011 0.00011 0.00000 0.00060 0.00060 2.10071 A46 2.09195 -0.00004 0.00000 -0.00021 -0.00022 2.09174 A47 2.09112 -0.00007 0.00000 -0.00038 -0.00039 2.09074 A48 2.10173 -0.00083 0.00000 -0.00342 -0.00342 2.09832 A49 2.08902 0.00039 0.00000 0.00157 0.00157 2.09060 A50 2.09243 0.00043 0.00000 0.00184 0.00184 2.09427 A51 2.08917 0.00026 0.00000 0.00132 0.00132 2.09048 A52 2.09888 -0.00017 0.00000 -0.00091 -0.00091 2.09796 A53 2.09514 -0.00009 0.00000 -0.00040 -0.00040 2.09474 A54 2.09091 0.00066 0.00000 0.00268 0.00268 2.09360 A55 2.07426 -0.00028 0.00000 -0.00102 -0.00102 2.07324 A56 2.11801 -0.00038 0.00000 -0.00166 -0.00166 2.11635 D1 -0.08722 -0.00051 0.00000 -0.01744 -0.01745 -0.10467 D2 3.05277 -0.00023 0.00000 -0.00158 -0.00156 3.05121 D3 1.98688 -0.00008 0.00000 -0.01048 -0.01049 1.97639 D4 -1.15631 0.00020 0.00000 0.00538 0.00539 -1.15092 D5 -2.27650 0.00021 0.00000 -0.00660 -0.00661 -2.28311 D6 0.86349 0.00049 0.00000 0.00927 0.00928 0.87277 D7 0.05512 0.00059 0.00000 0.02261 0.02262 0.07773 D8 -3.09559 0.00021 0.00000 0.00386 0.00384 -3.09175 D9 -2.02653 0.00029 0.00000 0.01704 0.01705 -2.00948 D10 1.10595 -0.00009 0.00000 -0.00171 -0.00173 1.10422 D11 2.23427 0.00001 0.00000 0.01251 0.01253 2.24680 D12 -0.91644 -0.00037 0.00000 -0.00624 -0.00625 -0.92269 D13 -2.72542 0.00037 0.00000 0.12161 0.12163 -2.60379 D14 1.34480 0.00039 0.00000 0.12778 0.12776 1.47256 D15 -0.68738 0.00032 0.00000 0.12364 0.12364 -0.56373 D16 0.05828 0.00014 0.00000 0.00361 0.00361 0.06189 D17 3.14064 0.00028 0.00000 0.01247 0.01247 -3.13008 D18 -3.08167 -0.00016 0.00000 -0.01271 -0.01270 -3.09437 D19 0.00069 -0.00001 0.00000 -0.00386 -0.00384 -0.00315 D20 0.00767 0.00014 0.00000 0.00678 0.00679 0.01447 D21 3.13348 0.00013 0.00000 0.00777 0.00778 3.14126 D22 -3.07456 -0.00001 0.00000 -0.00215 -0.00213 -3.07670 D23 0.05124 -0.00002 0.00000 -0.00116 -0.00115 0.05009 D24 -0.03890 -0.00008 0.00000 -0.00178 -0.00177 -0.04067 D25 3.13321 0.00002 0.00000 0.00223 0.00223 3.13544 D26 3.11845 -0.00007 0.00000 -0.00276 -0.00274 3.11570 D27 0.00737 0.00003 0.00000 0.00125 0.00126 0.00863 D28 0.12208 -0.00014 0.00000 -0.00562 -0.00562 0.11646 D29 -3.01596 -0.00013 0.00000 -0.00510 -0.00509 -3.02106 D30 -3.03575 -0.00014 0.00000 -0.00457 -0.00457 -3.04032 D31 0.10940 -0.00013 0.00000 -0.00404 -0.00405 0.10535 D32 0.00434 -0.00034 0.00000 -0.01385 -0.01383 -0.00950 D33 -3.12780 0.00005 0.00000 0.00556 0.00553 -3.12227 D34 3.11550 -0.00043 0.00000 -0.01783 -0.01781 3.09769 D35 -0.01664 -0.00004 0.00000 0.00158 0.00155 -0.01509 D36 -1.54994 -0.00005 0.00000 -0.00443 -0.00442 -1.55436 D37 0.58489 -0.00017 0.00000 -0.00607 -0.00607 0.57882 D38 2.65401 0.00011 0.00000 -0.00239 -0.00240 2.65162 D39 1.58834 -0.00005 0.00000 -0.00492 -0.00491 1.58343 D40 -2.56002 -0.00017 0.00000 -0.00656 -0.00656 -2.56658 D41 -0.49090 0.00011 0.00000 -0.00288 -0.00289 -0.49378 D42 0.71117 -0.00012 0.00000 -0.00487 -0.00487 0.70630 D43 2.78065 0.00012 0.00000 -0.00174 -0.00175 2.77891 D44 -1.42229 -0.00008 0.00000 -0.00430 -0.00430 -1.42659 D45 -2.42713 -0.00012 0.00000 -0.00438 -0.00438 -2.43151 D46 -0.35764 0.00012 0.00000 -0.00125 -0.00125 -0.35890 D47 1.72259 -0.00007 0.00000 -0.00381 -0.00380 1.71879 D48 -3.13459 0.00072 0.00000 0.02065 0.02065 -3.11394 D49 0.01964 0.00000 0.00000 -0.00028 -0.00028 0.01936 D50 -3.11913 -0.00004 0.00000 -0.00246 -0.00247 -3.12160 D51 -3.13799 -0.00001 0.00000 -0.00072 -0.00071 -3.13870 D52 0.00404 -0.00001 0.00000 -0.00051 -0.00051 0.00353 D53 0.00063 0.00003 0.00000 0.00159 0.00159 0.00222 D54 -3.14052 0.00004 0.00000 0.00180 0.00179 -3.13872 D55 3.13800 0.00002 0.00000 0.00084 0.00084 3.13884 D56 -0.00053 -0.00004 0.00000 -0.00163 -0.00163 -0.00216 D57 -0.00089 -0.00003 0.00000 -0.00126 -0.00126 -0.00215 D58 -3.13942 -0.00008 0.00000 -0.00372 -0.00372 3.14004 D59 -0.00001 -0.00002 0.00000 -0.00094 -0.00094 -0.00095 D60 3.14147 0.00001 0.00000 0.00026 0.00026 -3.14145 D61 3.14113 -0.00003 0.00000 -0.00115 -0.00115 3.13999 D62 -0.00057 0.00000 0.00000 0.00005 0.00005 -0.00051 D63 -0.00035 0.00000 0.00000 -0.00004 -0.00004 -0.00039 D64 3.14144 0.00003 0.00000 0.00122 0.00122 -3.14052 D65 3.14135 -0.00003 0.00000 -0.00124 -0.00124 3.14011 D66 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00002 D67 0.00010 0.00001 0.00000 0.00038 0.00038 0.00048 D68 3.14074 0.00004 0.00000 0.00179 0.00179 -3.14066 D69 3.14149 -0.00002 0.00000 -0.00088 -0.00088 3.14060 D70 -0.00106 0.00001 0.00000 0.00052 0.00052 -0.00054 D71 0.00052 0.00001 0.00000 0.00027 0.00027 0.00079 D72 3.13897 0.00006 0.00000 0.00280 0.00280 -3.14141 D73 -3.14012 -0.00003 0.00000 -0.00114 -0.00113 -3.14126 D74 -0.00167 0.00003 0.00000 0.00139 0.00139 -0.00027 Item Value Threshold Converged? Maximum Force 0.006450 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.401705 0.001800 NO RMS Displacement 0.091536 0.001200 NO Predicted change in Energy=-3.285460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058390 0.001734 -0.062921 2 6 0 0.019133 -0.014003 1.422017 3 6 0 1.120985 -0.011642 2.182842 4 6 0 2.438568 0.083933 1.581955 5 6 0 2.528261 0.195043 0.139133 6 6 0 1.426073 0.162464 -0.622236 7 1 0 1.507069 0.228403 -1.700327 8 1 0 3.495545 0.273248 -0.332184 9 7 0 3.523370 0.086886 2.326958 10 6 0 3.490867 -0.147541 3.778978 11 1 0 3.353334 0.796395 4.308909 12 1 0 2.700354 -0.842521 4.042743 13 1 0 4.443592 -0.582679 4.068295 14 6 0 4.862914 0.331142 1.765661 15 1 0 4.831792 1.120278 1.020044 16 1 0 5.513182 0.647436 2.575561 17 1 0 5.260943 -0.584790 1.326432 18 1 0 1.025058 -0.034468 3.257117 19 1 0 -0.958080 -0.041703 1.889093 20 1 0 -0.336507 -0.960170 -0.425855 21 7 0 -0.863931 1.071261 -0.587278 22 7 0 -1.342851 0.768237 -1.689327 23 6 0 -2.201161 1.730063 -2.286782 24 6 0 -2.508602 2.975979 -1.724646 25 6 0 -3.363104 3.832535 -2.399020 26 6 0 -3.912560 3.458767 -3.628522 27 6 0 -3.605018 2.222233 -4.185875 28 6 0 -2.748158 1.356451 -3.515324 29 1 0 -2.492326 0.388277 -3.927205 30 1 0 -4.030200 1.933354 -5.138838 31 1 0 -4.579001 4.136410 -4.148351 32 1 0 -3.606319 4.797833 -1.972051 33 1 0 -2.076960 3.256116 -0.773534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485540 0.000000 3 C 2.484499 1.339005 0.000000 4 C 2.894413 2.426693 1.451285 0.000000 5 C 2.485650 2.825812 2.489958 1.449871 0.000000 6 C 1.486346 2.487889 2.826987 2.426885 1.339985 7 H 2.197987 3.467239 3.909691 3.414958 2.104176 8 H 3.458361 3.904507 3.470599 2.194759 1.078839 9 N 4.210090 3.620603 2.408720 1.315991 2.405934 10 C 5.154063 4.198337 2.860500 2.447002 3.780535 11 H 5.531820 4.484170 3.186921 2.963220 4.292948 12 H 4.954717 3.839739 2.577596 2.642409 4.042812 13 H 6.052973 5.186715 3.862737 3.262879 4.439782 14 C 5.151279 4.868205 3.780684 2.443831 2.848635 15 H 5.020889 4.960833 4.050116 2.667822 2.634070 16 H 6.093708 5.652675 4.458701 3.279945 3.879510 17 H 5.416721 5.273661 4.266285 2.911748 3.079832 18 H 3.458094 2.092820 1.078791 2.195039 3.469023 19 H 2.201239 1.083454 2.099929 3.412820 3.908066 20 H 1.101328 2.106263 3.135169 3.580852 3.140163 21 N 1.506491 2.448442 3.575771 4.072701 3.578044 22 N 2.279517 3.485307 4.655361 5.046651 4.319412 23 C 3.610852 4.661187 5.835043 6.261307 5.532520 24 C 4.265784 5.023040 6.112957 6.616044 6.047914 25 C 5.642607 6.390283 7.475173 7.972426 7.374398 26 C 6.358697 7.281916 8.435180 8.881183 8.144402 27 C 5.945580 7.041568 8.239287 8.623522 7.773821 28 C 4.650920 5.823520 7.022182 7.382662 6.522616 29 H 4.646317 5.923128 7.109756 7.399811 6.463647 30 H 6.797988 7.951988 9.161042 9.509699 8.596051 31 H 7.435838 8.330533 9.475240 9.924982 9.188584 32 H 6.330675 6.915011 7.920959 8.449407 7.954612 33 H 3.956728 4.461808 5.444746 6.000090 5.604569 6 7 8 9 10 6 C 0.000000 7 H 1.083138 0.000000 8 H 2.092634 2.414097 0.000000 9 N 3.619683 4.506054 2.665810 0.000000 10 C 4.871361 5.839483 4.132642 1.471181 0.000000 11 H 5.332202 6.312069 4.672648 2.111976 1.091218 12 H 4.939212 5.962689 4.584458 2.117798 1.085118 13 H 5.626876 6.523651 4.582098 2.080236 1.086616 14 C 4.188362 4.825487 2.504796 1.472784 2.482960 15 H 3.900437 4.387442 2.081234 2.118465 3.319210 16 H 5.212059 5.874329 3.558912 2.082156 2.483940 17 H 4.365995 4.890206 2.569799 2.114559 3.056032 18 H 3.904993 4.987754 4.368189 2.668611 2.522962 19 H 3.468810 4.362780 4.986786 4.504626 4.834873 20 H 2.098943 2.536879 4.026750 4.855199 5.743673 21 N 2.463991 2.751532 4.439249 5.358188 6.286011 22 N 3.028628 2.900618 5.049448 6.346250 7.355667 23 C 4.287763 4.043499 6.196388 7.533716 8.527486 24 C 4.961134 4.865735 6.730043 7.819657 8.720085 25 C 6.289881 6.098895 7.998837 9.153593 10.049158 26 C 6.957325 6.597391 8.711681 10.105957 11.076427 27 C 6.500312 6.023848 8.310684 9.888913 10.927318 28 C 5.217257 4.761687 7.091512 8.664647 9.715671 29 H 5.131050 4.580361 6.985128 8.682971 9.770924 30 H 7.301141 6.737326 9.082769 10.779794 11.850063 31 H 8.017896 7.635810 9.730645 11.134482 12.096179 32 H 6.973781 6.862963 8.578899 9.565927 10.387546 33 H 4.675983 4.782390 6.336017 7.142882 7.956818 11 12 13 14 15 11 H 0.000000 12 H 1.784173 0.000000 13 H 1.774374 1.762683 0.000000 14 C 2.993894 3.352499 2.512573 0.000000 15 H 3.620410 4.187161 3.513203 1.086116 0.000000 16 H 2.773379 3.504939 2.210308 1.085739 1.762811 17 H 3.800238 3.741842 2.861098 1.091000 1.784741 18 H 2.686534 2.019103 3.555970 4.133672 4.563897 19 H 5.014599 4.320146 5.849756 5.834228 5.968925 20 H 6.254473 5.404141 6.571852 5.788282 5.755885 21 N 6.467884 6.148479 7.251185 6.235451 5.918374 22 N 7.617990 7.197130 8.273941 7.116144 6.752099 23 C 8.673366 8.408682 9.480956 8.263197 7.795471 24 C 8.690032 8.658923 9.723951 8.574185 8.053467 25 C 9.966192 10.005898 11.057341 9.862641 9.284539 26 C 11.085316 11.003637 12.058174 10.765137 10.175529 27 C 11.073076 10.810208 11.865032 10.521543 9.974751 28 C 9.937831 9.573200 10.629806 9.320326 8.836345 29 H 10.108010 9.591604 10.629099 9.301158 8.868699 30 H 12.044465 11.717818 12.763497 11.372187 10.822560 31 H 12.066601 12.036312 13.083970 11.773078 11.152237 32 H 10.193072 10.381015 11.412132 10.278605 9.678779 33 H 7.833871 7.925786 8.983165 7.947631 7.450476 16 17 18 19 20 16 H 0.000000 17 H 1.772662 0.000000 18 H 4.590509 4.687549 0.000000 19 H 6.543958 6.267996 2.409228 0.000000 20 H 6.768439 5.877318 4.034237 2.566889 0.000000 21 N 7.130971 6.627131 4.423833 2.716609 2.104981 22 N 8.075212 7.384820 5.542440 3.689057 2.365688 23 C 9.182894 8.607953 6.652584 4.703438 3.765280 24 C 9.394834 9.074909 6.809369 4.956776 4.679543 25 C 10.662071 10.381037 8.136435 6.259534 6.001974 26 C 11.629223 11.182802 9.164867 7.171215 6.524740 27 C 11.460304 10.810650 9.051433 7.002637 5.911734 28 C 10.288407 9.558070 7.876407 5.862332 4.552759 29 H 10.317039 9.415983 8.010318 6.030599 4.327276 30 H 12.338625 11.595951 9.996000 7.920263 6.650417 31 H 12.618878 12.210138 10.180504 8.186478 7.604661 32 H 11.003266 10.884896 8.493821 6.733700 6.799779 33 H 8.696661 8.544427 6.057773 4.383729 4.574618 21 22 23 24 25 21 N 0.000000 22 N 1.239233 0.000000 23 C 2.260645 1.420830 0.000000 24 C 2.761612 2.496868 1.401008 0.000000 25 C 4.141607 3.738316 2.404807 1.385150 0.000000 26 C 4.923768 4.195573 2.778052 2.414317 1.397598 27 C 4.667782 3.669367 2.412385 2.797840 2.417528 28 C 3.493579 2.378056 1.395747 2.426271 2.784831 29 H 3.777995 2.544359 2.139195 3.398196 3.867365 30 H 5.611163 4.525314 3.394250 3.880597 3.399780 31 H 5.989835 5.278642 3.861356 3.392271 2.151954 32 H 4.829662 4.630428 3.388914 2.141342 1.083170 33 H 2.505938 2.750842 2.152715 1.081390 2.151425 26 27 28 29 30 26 C 0.000000 27 C 1.390770 0.000000 28 C 2.405905 1.390477 0.000000 29 H 3.396202 2.160645 1.082800 0.000000 30 H 2.149832 1.082760 2.147613 2.494067 0.000000 31 H 1.083313 2.148052 3.388345 4.295535 2.477036 32 H 2.151924 3.396282 3.867977 4.950535 4.291090 33 H 3.400213 3.879168 3.402447 4.282834 4.961927 31 32 33 31 H 0.000000 32 H 2.473837 0.000000 33 H 4.292379 2.480378 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.458175 0.048246 -0.963672 2 6 0 1.338495 -1.145501 -1.046340 3 6 0 2.613508 -1.143723 -0.637347 4 6 0 3.190699 0.030488 -0.009409 5 6 0 2.345325 1.193194 0.179226 6 6 0 1.078570 1.199702 -0.257637 7 1 0 0.462195 2.080709 -0.126876 8 1 0 2.748321 2.076996 0.648675 9 7 0 4.443332 0.035279 0.393978 10 6 0 5.372526 -1.070493 0.114265 11 1 0 5.317966 -1.816993 0.908317 12 1 0 5.153743 -1.528684 -0.844732 13 1 0 6.378296 -0.660679 0.079436 14 6 0 5.017352 1.150628 1.165724 15 1 0 4.309408 1.514251 1.904805 16 1 0 5.897593 0.781992 1.683521 17 1 0 5.310995 1.960886 0.496742 18 1 0 3.203945 -2.041377 -0.734250 19 1 0 0.910828 -2.044834 -1.473157 20 1 0 0.227263 0.374821 -1.989806 21 7 0 -0.853884 -0.327462 -0.325815 22 7 0 -1.789684 0.363189 -0.753573 23 6 0 -3.067598 0.109199 -0.186842 24 6 0 -3.316083 -0.836474 0.816542 25 6 0 -4.607267 -0.999427 1.290811 26 6 0 -5.652022 -0.227722 0.774827 27 6 0 -5.403291 0.711721 -0.220070 28 6 0 -4.110000 0.881453 -0.701750 29 1 0 -3.889235 1.605851 -1.475679 30 1 0 -6.212790 1.310015 -0.618974 31 1 0 -6.658113 -0.362221 1.153318 32 1 0 -4.808699 -1.728084 2.066531 33 1 0 -2.500394 -1.427428 1.210024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6803884 0.1591935 0.1567503 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1072.5892685564 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.34D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999849 -0.017329 -0.001195 0.000142 Ang= -1.99 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18273072. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2464. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2250 480. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2464. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2387 2378. Error on total polarization charges = 0.01654 SCF Done: E(RB3LYP) = -707.344545467 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.004772804 0.000850498 -0.001083341 2 6 0.000251545 -0.000117746 0.000763454 3 6 -0.000891029 -0.000086607 -0.000388676 4 6 0.001619740 0.000048460 0.001819521 5 6 -0.000808400 0.000045573 -0.001217887 6 6 0.000790217 0.000642895 -0.000277859 7 1 0.000062510 0.000100729 -0.000046876 8 1 0.000032811 -0.000069009 0.000024194 9 7 -0.001591376 0.000022869 -0.001312597 10 6 0.000366044 -0.000421972 0.000637488 11 1 0.000024769 0.000007117 -0.000014282 12 1 0.000342732 0.000181841 0.000101972 13 1 -0.000059584 0.000026070 0.000106721 14 6 0.000684338 0.000234583 0.000007076 15 1 -0.000013986 -0.000151984 0.000217313 16 1 -0.000006109 0.000053591 -0.000013449 17 1 0.000000463 -0.000005601 0.000081225 18 1 -0.000008470 0.000142694 -0.000144140 19 1 0.000011722 0.000010465 -0.000100440 20 1 0.000818237 -0.000451089 -0.000025703 21 7 0.003498714 -0.000832519 0.000699126 22 7 0.001324402 -0.001463918 0.000923132 23 6 -0.001976583 0.001609155 -0.000889169 24 6 0.000149858 -0.000388216 -0.000076040 25 6 -0.000099531 -0.000017707 -0.000218849 26 6 0.000018630 0.000093230 0.000079322 27 6 0.000034728 -0.000030250 -0.000058913 28 6 0.000194936 0.000110801 0.000507744 29 1 -0.000095359 -0.000061459 -0.000190860 30 1 0.000043126 -0.000101518 -0.000003332 31 1 0.000018729 -0.000055420 0.000005268 32 1 0.000091813 -0.000025371 0.000110402 33 1 -0.000056833 0.000099814 -0.000021544 ------------------------------------------------------------------- Cartesian Forces: Max 0.004772804 RMS 0.000830648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002971017 RMS 0.000407916 Search for a local minimum. Step number 2 out of a maximum of 174 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= -4.09D-04 DEPred=-3.29D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7886D-01 Trust test= 1.25D+00 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00134 0.00703 0.00721 0.01110 0.01273 Eigenvalues --- 0.01484 0.01581 0.01604 0.01833 0.01975 Eigenvalues --- 0.01993 0.02027 0.02111 0.02157 0.02178 Eigenvalues --- 0.02184 0.02204 0.02207 0.02227 0.02233 Eigenvalues --- 0.02244 0.02297 0.02740 0.03693 0.05030 Eigenvalues --- 0.06735 0.07262 0.07276 0.07650 0.07658 Eigenvalues --- 0.08091 0.15715 0.15979 0.15989 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16226 0.17043 0.20977 0.21937 0.21997 Eigenvalues --- 0.22007 0.23044 0.23631 0.24361 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.27751 0.29514 Eigenvalues --- 0.33212 0.33517 0.33724 0.34564 0.34591 Eigenvalues --- 0.35114 0.35152 0.35208 0.35234 0.35290 Eigenvalues --- 0.35499 0.35533 0.35607 0.35632 0.35657 Eigenvalues --- 0.35682 0.35809 0.36025 0.36055 0.36589 Eigenvalues --- 0.37737 0.38082 0.41668 0.42081 0.42711 Eigenvalues --- 0.46042 0.46170 0.47165 0.48693 0.52986 Eigenvalues --- 0.57665 0.65922 0.87242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.54387911D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.13531690 RMS(Int)= 0.02066845 Iteration 2 RMS(Cart)= 0.10287206 RMS(Int)= 0.00294532 Iteration 3 RMS(Cart)= 0.00523269 RMS(Int)= 0.00003887 Iteration 4 RMS(Cart)= 0.00001351 RMS(Int)= 0.00003839 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80726 0.00046 0.00871 -0.00264 0.00607 2.81334 R2 2.80879 0.00062 0.01513 -0.00561 0.00951 2.81830 R3 2.08121 0.00011 -0.00356 0.00248 -0.00108 2.08012 R4 2.84686 -0.00297 -0.02090 -0.00179 -0.02269 2.82417 R5 2.53035 -0.00006 -0.00919 0.00505 -0.00413 2.52622 R6 2.04743 -0.00005 -0.00232 0.00110 -0.00123 2.04621 R7 2.74253 0.00074 0.00168 0.00146 0.00315 2.74568 R8 2.03862 -0.00015 -0.00234 0.00075 -0.00159 2.03703 R9 2.73986 0.00125 0.00640 0.00065 0.00705 2.74691 R10 2.48686 -0.00032 -0.02094 0.01110 -0.00983 2.47703 R11 2.53221 -0.00025 -0.01329 0.00688 -0.00643 2.52578 R12 2.03871 0.00001 -0.00262 0.00153 -0.00108 2.03763 R13 2.04684 0.00006 -0.00249 0.00164 -0.00085 2.04598 R14 2.78013 0.00083 -0.00870 0.00828 -0.00042 2.77971 R15 2.78316 0.00052 -0.00706 0.00610 -0.00096 2.78220 R16 2.06210 -0.00001 -0.00379 0.00212 -0.00167 2.06044 R17 2.05058 -0.00034 -0.00230 -0.00009 -0.00239 2.04819 R18 2.05341 -0.00003 -0.00255 0.00131 -0.00124 2.05217 R19 2.05246 -0.00026 -0.00277 0.00051 -0.00226 2.05020 R20 2.05175 -0.00000 -0.00310 0.00175 -0.00135 2.05040 R21 2.06169 -0.00002 -0.00382 0.00206 -0.00175 2.05994 R22 2.34181 0.00002 -0.00166 0.00098 -0.00068 2.34113 R23 2.68498 0.00217 0.01904 -0.00357 0.01547 2.70045 R24 2.64752 -0.00034 -0.00243 0.00026 -0.00216 2.64536 R25 2.63758 -0.00031 -0.00292 0.00065 -0.00227 2.63531 R26 2.61755 0.00001 0.00699 -0.00392 0.00307 2.62062 R27 2.04353 -0.00001 -0.00053 0.00025 -0.00029 2.04324 R28 2.64108 -0.00007 -0.00127 0.00054 -0.00073 2.64035 R29 2.04690 0.00000 0.00059 -0.00032 0.00027 2.04716 R30 2.62817 0.00002 0.00115 -0.00056 0.00059 2.62876 R31 2.04716 -0.00005 0.00034 -0.00038 -0.00005 2.04712 R32 2.62762 -0.00011 0.00647 -0.00401 0.00246 2.63009 R33 2.04612 0.00001 0.00064 -0.00031 0.00032 2.04644 R34 2.04620 0.00010 0.00004 0.00039 0.00043 2.04662 A1 1.98407 -0.00003 0.00307 -0.00436 -0.00147 1.98260 A2 1.88671 -0.00001 0.00315 0.00072 0.00385 1.89055 A3 1.91693 0.00037 -0.00946 0.00558 -0.00401 1.91293 A4 1.87589 -0.00010 0.00788 -0.00641 0.00152 1.87741 A5 1.93436 -0.00089 -0.01246 -0.00402 -0.01653 1.91783 A6 1.86068 0.00073 0.00930 0.00925 0.01860 1.87928 A7 2.14863 0.00007 -0.00369 0.00378 -0.00001 2.14862 A8 2.04320 -0.00012 0.00638 -0.00514 0.00117 2.04437 A9 2.09127 0.00005 -0.00287 0.00162 -0.00132 2.08995 A10 2.10824 0.00033 -0.00188 0.00326 0.00134 2.10958 A11 2.08589 -0.00018 0.00304 -0.00305 -0.00003 2.08586 A12 2.08797 -0.00016 -0.00032 -0.00088 -0.00122 2.08675 A13 2.06376 -0.00071 0.00588 -0.00791 -0.00206 2.06169 A14 2.11080 0.00073 -0.00395 0.00663 0.00270 2.11350 A15 2.10854 -0.00002 -0.00190 0.00122 -0.00067 2.10787 A16 2.10910 0.00043 -0.00029 0.00304 0.00270 2.11180 A17 2.08952 -0.00025 0.00081 -0.00219 -0.00136 2.08816 A18 2.08406 -0.00018 -0.00074 -0.00067 -0.00139 2.08266 A19 2.14801 -0.00010 -0.00590 0.00401 -0.00207 2.14593 A20 2.03749 0.00012 0.01043 -0.00556 0.00476 2.04225 A21 2.09735 -0.00002 -0.00513 0.00210 -0.00313 2.09422 A22 2.14144 0.00093 -0.00401 0.00759 0.00358 2.14502 A23 2.13455 0.00023 0.00147 0.00049 0.00196 2.13651 A24 2.00719 -0.00117 0.00253 -0.00809 -0.00555 2.00163 A25 1.92224 -0.00011 -0.01420 0.00698 -0.00726 1.91498 A26 1.93699 0.00029 -0.00253 0.00432 0.00178 1.93876 A27 1.88307 0.00012 -0.00944 0.00623 -0.00324 1.87983 A28 1.92214 -0.00006 0.00647 -0.00394 0.00251 1.92465 A29 1.90457 -0.00007 0.00814 -0.00577 0.00231 1.90687 A30 1.89393 -0.00017 0.01200 -0.00804 0.00396 1.89789 A31 1.93486 -0.00004 -0.00121 0.00041 -0.00081 1.93404 A32 1.88469 0.00001 -0.00864 0.00483 -0.00384 1.88084 A33 1.92413 -0.00002 -0.01286 0.00726 -0.00563 1.91849 A34 1.89398 -0.00003 0.01006 -0.00619 0.00387 1.89785 A35 1.92203 0.00007 0.00670 -0.00288 0.00380 1.92583 A36 1.90327 -0.00000 0.00629 -0.00358 0.00265 1.90591 A37 1.95254 -0.00055 0.02659 -0.01819 0.00840 1.96094 A38 2.02849 0.00056 -0.02586 0.01782 -0.00805 2.02044 A39 2.17226 0.00018 0.00239 -0.00023 0.00215 2.17442 A40 2.01049 -0.00025 0.00693 -0.00529 0.00164 2.01213 A41 2.10043 0.00007 -0.00931 0.00552 -0.00380 2.09663 A42 2.08284 -0.00002 0.00694 -0.00413 0.00281 2.08564 A43 2.08942 0.00013 -0.00470 0.00382 -0.00088 2.08854 A44 2.11093 -0.00011 -0.00224 0.00031 -0.00193 2.10900 A45 2.10071 0.00002 0.00120 -0.00044 0.00076 2.10146 A46 2.09174 -0.00016 -0.00043 -0.00121 -0.00164 2.09010 A47 2.09074 0.00014 -0.00077 0.00165 0.00088 2.09162 A48 2.09832 -0.00009 -0.00683 0.00348 -0.00335 2.09496 A49 2.09060 0.00007 0.00314 -0.00133 0.00182 2.09241 A50 2.09427 0.00002 0.00368 -0.00215 0.00153 2.09581 A51 2.09048 -0.00004 0.00264 -0.00169 0.00095 2.09143 A52 2.09796 0.00013 -0.00183 0.00211 0.00028 2.09824 A53 2.09474 -0.00009 -0.00081 -0.00042 -0.00123 2.09351 A54 2.09360 0.00006 0.00537 -0.00273 0.00264 2.09623 A55 2.07324 0.00017 -0.00205 0.00278 0.00073 2.07397 A56 2.11635 -0.00023 -0.00331 -0.00006 -0.00337 2.11298 D1 -0.10467 -0.00012 -0.03490 0.01977 -0.01515 -0.11982 D2 3.05121 -0.00020 -0.00313 -0.00230 -0.00539 3.04582 D3 1.97639 -0.00027 -0.02099 0.00950 -0.01151 1.96488 D4 -1.15092 -0.00035 0.01079 -0.01257 -0.00175 -1.15267 D5 -2.28311 0.00079 -0.01322 0.02394 0.01070 -2.27241 D6 0.87277 0.00071 0.01856 0.00187 0.02046 0.89323 D7 0.07773 0.00010 0.04524 -0.02378 0.02145 0.09918 D8 -3.09175 0.00008 0.00768 -0.00077 0.00681 -3.08494 D9 -2.00948 0.00019 0.03409 -0.01763 0.01649 -1.99299 D10 1.10422 0.00018 -0.00347 0.00538 0.00185 1.10607 D11 2.24680 -0.00014 0.02505 -0.02284 0.00229 2.24909 D12 -0.92269 -0.00015 -0.01251 0.00017 -0.01234 -0.93503 D13 -2.60379 0.00010 0.24325 0.08787 0.33119 -2.27260 D14 1.47256 0.00052 0.25553 0.09232 0.34772 1.82028 D15 -0.56373 0.00069 0.24728 0.09675 0.34409 -0.21965 D16 0.06189 0.00007 0.00722 -0.00478 0.00244 0.06433 D17 -3.13008 -0.00007 0.02494 -0.02030 0.00465 -3.12542 D18 -3.09437 0.00016 -0.02540 0.01782 -0.00754 -3.10191 D19 -0.00315 0.00002 -0.00768 0.00230 -0.00533 -0.00847 D20 0.01447 -0.00001 0.01358 -0.00786 0.00576 0.02023 D21 3.14126 -0.00007 0.01556 -0.01224 0.00334 -3.13858 D22 -3.07670 0.00013 -0.00427 0.00774 0.00352 -3.07318 D23 0.05009 0.00007 -0.00230 0.00336 0.00110 0.05119 D24 -0.04067 -0.00001 -0.00354 0.00397 0.00045 -0.04022 D25 3.13544 -0.00000 0.00446 -0.00216 0.00231 3.13774 D26 3.11570 0.00005 -0.00549 0.00829 0.00283 3.11853 D27 0.00863 0.00005 0.00251 0.00217 0.00469 0.01331 D28 0.11646 0.00008 -0.01124 0.00929 -0.00194 0.11452 D29 -3.02106 0.00011 -0.01019 0.01238 0.00221 -3.01885 D30 -3.04032 0.00001 -0.00914 0.00473 -0.00443 -3.04475 D31 0.10535 0.00005 -0.00810 0.00781 -0.00029 0.10507 D32 -0.00950 -0.00004 -0.02767 0.01276 -0.01486 -0.02436 D33 -3.12227 -0.00002 0.01106 -0.01089 0.00007 -3.12220 D34 3.09769 -0.00004 -0.03562 0.01883 -0.01671 3.08098 D35 -0.01509 -0.00003 0.00311 -0.00482 -0.00178 -0.01687 D36 -1.55436 -0.00001 -0.00884 0.00906 0.00023 -1.55413 D37 0.57882 0.00004 -0.01213 0.01177 -0.00036 0.57845 D38 2.65162 0.00007 -0.00479 0.00831 0.00349 2.65510 D39 1.58343 -0.00004 -0.00982 0.00619 -0.00361 1.57982 D40 -2.56658 0.00001 -0.01311 0.00890 -0.00420 -2.57078 D41 -0.49378 0.00004 -0.00577 0.00545 -0.00035 -0.49413 D42 0.70630 -0.00001 -0.00974 -0.00063 -0.01037 0.69593 D43 2.77891 -0.00005 -0.00349 -0.00498 -0.00849 2.77042 D44 -1.42659 -0.00006 -0.00859 -0.00222 -0.01080 -1.43739 D45 -2.43151 0.00002 -0.00876 0.00220 -0.00656 -2.43807 D46 -0.35890 -0.00002 -0.00251 -0.00214 -0.00468 -0.36357 D47 1.71879 -0.00003 -0.00761 0.00061 -0.00699 1.71180 D48 -3.11394 -0.00083 0.04130 -0.05714 -0.01584 -3.12978 D49 0.01936 0.00013 -0.00056 0.01175 0.01120 0.03057 D50 -3.12160 0.00009 -0.00493 0.01184 0.00690 -3.11470 D51 -3.13870 -0.00005 -0.00143 -0.00255 -0.00397 3.14051 D52 0.00353 -0.00002 -0.00102 -0.00109 -0.00211 0.00143 D53 0.00222 -0.00001 0.00318 -0.00264 0.00053 0.00276 D54 -3.13872 0.00001 0.00359 -0.00118 0.00240 -3.13632 D55 3.13884 0.00004 0.00168 0.00188 0.00355 -3.14080 D56 -0.00216 0.00004 -0.00325 0.00424 0.00099 -0.00117 D57 -0.00215 0.00001 -0.00252 0.00196 -0.00055 -0.00270 D58 3.14004 0.00000 -0.00745 0.00433 -0.00311 3.13692 D59 -0.00095 0.00001 -0.00188 0.00175 -0.00013 -0.00109 D60 -3.14145 0.00002 0.00052 0.00070 0.00122 -3.14023 D61 3.13999 -0.00002 -0.00229 0.00027 -0.00202 3.13796 D62 -0.00051 -0.00001 0.00011 -0.00077 -0.00067 -0.00118 D63 -0.00039 -0.00000 -0.00008 -0.00017 -0.00025 -0.00065 D64 -3.14052 -0.00001 0.00245 -0.00179 0.00066 -3.13986 D65 3.14011 -0.00001 -0.00248 0.00087 -0.00161 3.13850 D66 -0.00002 -0.00001 0.00005 -0.00075 -0.00070 -0.00072 D67 0.00048 -0.00000 0.00077 -0.00053 0.00023 0.00071 D68 -3.14066 -0.00001 0.00358 -0.00231 0.00127 -3.13939 D69 3.14060 0.00000 -0.00177 0.00109 -0.00068 3.13992 D70 -0.00054 -0.00000 0.00105 -0.00069 0.00035 -0.00018 D71 0.00079 -0.00000 0.00054 -0.00037 0.00017 0.00096 D72 -3.14141 0.00000 0.00559 -0.00280 0.00279 -3.13862 D73 -3.14126 0.00000 -0.00227 0.00141 -0.00086 3.14107 D74 -0.00027 0.00001 0.00279 -0.00102 0.00176 0.00149 Item Value Threshold Converged? Maximum Force 0.002971 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.983585 0.001800 NO RMS Displacement 0.235496 0.001200 NO Predicted change in Energy=-3.597163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211230 0.038274 -0.240360 2 6 0 0.069409 -0.042409 1.239426 3 6 0 1.114078 -0.055072 2.073450 4 6 0 2.470008 0.090733 1.572193 5 6 0 2.655819 0.276261 0.142506 6 6 0 1.613491 0.266310 -0.694101 7 1 0 1.772383 0.388107 -1.758116 8 1 0 3.651403 0.390601 -0.255483 9 7 0 3.497742 0.075595 2.385642 10 6 0 3.376852 -0.225988 3.820267 11 1 0 3.187983 0.693559 4.374880 12 1 0 2.585415 -0.943749 4.002445 13 1 0 4.319113 -0.654869 4.148160 14 6 0 4.867170 0.370620 1.932619 15 1 0 4.869492 1.187883 1.219085 16 1 0 5.447091 0.664633 2.801252 17 1 0 5.311897 -0.520530 1.489531 18 1 0 0.944843 -0.130137 3.135381 19 1 0 -0.935526 -0.115448 1.635959 20 1 0 -0.126935 -0.915781 -0.672891 21 7 0 -0.676514 1.117053 -0.771054 22 7 0 -1.373666 0.729723 -1.719082 23 6 0 -2.241018 1.709578 -2.293252 24 6 0 -2.315524 3.044853 -1.879603 25 6 0 -3.196491 3.907995 -2.513653 26 6 0 -4.004179 3.452121 -3.558650 27 6 0 -3.927563 2.125464 -3.970006 28 6 0 -3.045419 1.254357 -3.337510 29 1 0 -2.967504 0.218329 -3.643323 30 1 0 -4.550690 1.769394 -4.780972 31 1 0 -4.688249 4.134030 -4.049122 32 1 0 -3.256614 4.942472 -2.197730 33 1 0 -1.684871 3.390999 -1.072426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488755 0.000000 3 C 2.485471 1.336820 0.000000 4 C 2.896581 2.427208 1.452950 0.000000 5 C 2.485808 2.827419 2.493049 1.453600 0.000000 6 C 1.491380 2.493596 2.830554 2.429103 1.336585 7 H 2.205258 3.474295 3.912886 3.415564 2.098889 8 H 3.458201 3.905500 3.472834 2.196820 1.078266 9 N 4.206952 3.616795 2.407570 1.310788 2.404322 10 C 5.155549 4.199240 2.863691 2.444690 3.781279 11 H 5.530904 4.483104 3.187179 2.955324 4.286063 12 H 4.960093 3.844083 2.583718 2.643784 4.048766 13 H 6.050972 5.186118 3.864767 3.257409 4.436081 14 C 5.148794 4.865144 3.779782 2.440211 2.846662 15 H 5.015076 4.955283 4.046976 2.661944 2.624962 16 H 6.087526 5.644348 4.452266 3.271539 3.874398 17 H 5.414942 5.270184 4.263719 2.908059 3.082873 18 H 3.458638 2.090150 1.077948 2.195101 3.471296 19 H 2.204371 1.082805 2.096645 3.412366 3.909168 20 H 1.100755 2.111465 3.134218 3.577372 3.135213 21 N 1.494486 2.437782 3.559677 4.055212 3.556117 22 N 2.275218 3.381039 4.603050 5.100455 4.461826 23 C 3.608482 4.570267 5.782624 6.305244 5.653877 24 C 4.255716 4.994740 6.082625 6.598715 6.038897 25 C 5.635172 6.352747 7.438307 7.960832 7.382019 26 C 6.358858 7.199125 8.379589 8.918497 8.254709 27 C 5.949473 6.914741 8.166776 8.705460 7.979550 28 C 4.655852 5.686133 6.949425 7.475236 6.750652 29 H 4.660142 5.756045 7.029619 7.535544 6.779204 30 H 6.803662 7.802124 9.077520 9.616175 8.854595 31 H 7.435507 8.249042 9.418145 9.959321 9.294485 32 H 6.317309 6.908365 7.894388 8.399161 7.887148 33 H 3.940596 4.495603 5.441145 5.928642 5.478982 6 7 8 9 10 6 C 0.000000 7 H 1.082687 0.000000 8 H 2.088282 2.405958 0.000000 9 N 3.615466 4.499474 2.664279 0.000000 10 C 4.871480 5.836934 4.131259 1.470957 0.000000 11 H 5.325048 6.301657 4.663347 2.105920 1.090336 12 H 4.946354 5.968159 4.587676 2.117889 1.083855 13 H 5.622851 6.515960 4.575032 2.077184 1.085960 14 C 4.182938 4.816591 2.503254 1.472278 2.477943 15 H 3.887303 4.369835 2.072136 2.116539 3.315592 16 H 5.203138 5.862405 3.555730 2.078379 2.473355 17 H 4.366415 4.888865 2.575359 2.109393 3.043598 18 H 3.907581 4.989961 4.369736 2.668656 2.528423 19 H 3.474536 4.371050 4.987340 4.500265 4.835289 20 H 2.104013 2.546615 4.019541 4.845177 5.739408 21 N 2.444137 2.739115 4.418644 5.336083 6.270069 22 N 3.191934 3.164782 5.244850 6.403692 7.359701 23 C 4.415602 4.259112 6.372820 7.582567 8.525373 24 C 4.956094 4.876888 6.729564 7.797619 8.694254 25 C 6.301473 6.135972 8.022783 9.138005 10.020838 26 C 7.064931 6.782239 8.882103 10.149599 11.066007 27 C 6.700096 6.356119 8.616737 9.986560 10.934905 28 C 5.446952 5.143548 7.422425 8.772509 9.729890 29 H 5.448460 5.103856 7.437544 8.841278 9.805786 30 H 7.547112 7.143309 9.468657 10.909014 11.866288 31 H 8.119565 7.811556 9.897209 11.175309 12.082337 32 H 6.917031 6.798993 8.497797 9.503427 10.340799 33 H 4.559167 4.630350 6.176213 7.057593 7.914675 11 12 13 14 15 11 H 0.000000 12 H 1.783977 0.000000 13 H 1.774575 1.763631 0.000000 14 C 2.981376 3.349351 2.502122 0.000000 15 H 3.609830 4.184250 3.504016 1.084922 0.000000 16 H 2.753309 3.495561 2.197176 1.085023 1.763707 17 H 3.782891 3.731964 2.841122 1.090073 1.785368 18 H 2.691934 2.026139 3.561848 4.133043 4.562043 19 H 5.015925 4.322425 5.849218 5.830570 5.964117 20 H 6.249692 5.405219 6.563380 5.777941 5.741887 21 N 6.449366 6.137864 7.231505 6.212845 5.892695 22 N 7.612249 7.156165 8.291523 7.239608 6.915184 23 C 8.658541 8.364831 9.493035 8.377180 7.947832 24 C 8.656542 8.632881 9.697436 8.560120 8.042056 25 C 9.927034 9.971428 11.031037 9.864329 9.294753 26 C 11.057928 10.950643 12.063974 10.878903 10.329355 27 C 11.059768 10.742389 11.901367 10.736284 10.256408 28 C 9.932309 9.508570 10.673178 9.548001 9.133061 29 H 10.119656 9.520666 10.703479 9.617507 9.273702 30 H 12.036366 11.637592 12.817170 11.650106 11.183858 31 H 12.034769 11.979889 13.086693 11.884886 11.304167 32 H 10.138308 10.354664 11.357472 10.195955 9.581501 33 H 7.790638 7.923364 8.925883 7.815512 7.284533 16 17 18 19 20 16 H 0.000000 17 H 1.772992 0.000000 18 H 4.584052 4.683203 0.000000 19 H 6.534847 6.262254 2.405051 0.000000 20 H 6.755527 5.866276 4.033470 2.573934 0.000000 21 N 7.103843 6.607041 4.409594 2.716589 2.108100 22 N 8.182933 7.520312 5.447996 3.487489 2.314420 23 C 9.281858 8.736667 6.557768 4.524790 3.739976 24 C 9.371981 9.068659 6.772047 4.924538 4.683236 25 C 10.652658 10.393748 8.085094 6.206395 6.006613 26 C 11.727956 11.316155 9.062861 7.009147 6.514537 27 C 11.656247 11.053301 8.905874 6.738012 5.879193 28 C 10.495471 9.813017 7.728993 5.573456 4.508575 29 H 10.608352 9.769370 7.834457 5.666670 4.263625 30 H 12.596279 11.909391 9.822309 7.602568 6.607277 31 H 12.715716 12.342793 10.076305 8.028769 7.596388 32 H 10.910738 10.810165 8.475003 6.757749 6.814628 33 H 8.561737 8.415370 6.084360 4.493555 4.597298 21 22 23 24 25 21 N 0.000000 22 N 1.238872 0.000000 23 C 2.261823 1.429015 0.000000 24 C 2.762544 2.504534 1.399863 0.000000 25 C 4.144429 3.749060 2.407186 1.386772 0.000000 26 C 4.929157 4.208926 2.783240 2.415911 1.397212 27 C 4.671135 3.679285 2.414311 2.795305 2.415129 28 C 3.495320 2.385227 1.394547 2.421594 2.782689 29 H 3.782362 2.550400 2.138760 3.394853 3.865518 30 H 5.613754 4.533163 3.395131 3.878235 3.398266 31 H 5.995156 5.291961 3.866521 3.394546 2.152695 32 H 4.829716 4.639165 3.390010 2.141918 1.083311 33 H 2.505682 2.756339 2.151022 1.081237 2.151607 26 27 28 29 30 26 C 0.000000 27 C 1.391080 0.000000 28 C 2.407963 1.391781 0.000000 29 H 3.396951 2.160000 1.083027 0.000000 30 H 2.150422 1.082931 2.148182 2.491291 0.000000 31 H 1.083288 2.149242 3.390840 4.296319 2.479119 32 H 2.152232 3.395095 3.865992 4.948823 4.291410 33 H 3.400623 3.876495 3.398078 4.280245 4.959419 31 32 33 31 H 0.000000 32 H 2.476047 0.000000 33 H 4.293377 2.478659 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.450178 0.170392 -0.889371 2 6 0 1.261241 -1.075226 -0.973052 3 6 0 2.545171 -1.136581 -0.605833 4 6 0 3.208906 0.015563 -0.020100 5 6 0 2.430657 1.227112 0.178472 6 6 0 1.153409 1.296066 -0.209268 7 1 0 0.594216 2.212608 -0.069753 8 1 0 2.897830 2.095574 0.614569 9 7 0 4.468534 -0.038679 0.338454 10 6 0 5.331400 -1.195292 0.053109 11 1 0 5.261422 -1.916415 0.867920 12 1 0 5.059217 -1.662439 -0.886270 13 1 0 6.353291 -0.835057 -0.019549 14 6 0 5.128526 1.055111 1.070325 15 1 0 4.464558 1.473324 1.819524 16 1 0 5.999605 0.641997 1.568153 17 1 0 5.447920 1.829256 0.372510 18 1 0 3.081981 -2.066080 -0.705021 19 1 0 0.774363 -1.955569 -1.373569 20 1 0 0.211881 0.497542 -1.913015 21 7 0 -0.840433 -0.117487 -0.192997 22 7 0 -1.819787 0.308778 -0.820665 23 6 0 -3.093043 0.085620 -0.211480 24 6 0 -3.282593 -0.534551 1.029115 25 6 0 -4.568569 -0.696175 1.522350 26 6 0 -5.668950 -0.243502 0.789922 27 6 0 -5.478924 0.374455 -0.441793 28 6 0 -4.190722 0.539472 -0.942152 29 1 0 -4.019564 1.020163 -1.897447 30 1 0 -6.329479 0.728289 -1.011089 31 1 0 -6.669740 -0.372658 1.183944 32 1 0 -4.719948 -1.174401 2.482531 33 1 0 -2.425877 -0.879196 1.591549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7315988 0.1567746 0.1563617 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.6969099057 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.14D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999182 0.040309 -0.002399 0.002015 Ang= 4.63 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18765003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 828. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 2501 2420. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 828. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2501 2420. Error on total polarization charges = 0.01659 SCF Done: E(RB3LYP) = -707.344964436 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001731459 0.002116619 -0.001320435 2 6 -0.000396949 -0.001146866 -0.001142666 3 6 0.001764022 0.000097604 0.000180842 4 6 -0.002244961 0.000568306 -0.002037135 5 6 0.001133983 -0.000112963 0.001569682 6 6 -0.002418822 -0.000852852 0.000038563 7 1 -0.000223309 0.000129638 -0.000408393 8 1 0.000457341 0.000188794 0.000089503 9 7 0.001057430 -0.000102006 0.000871913 10 6 0.000385728 0.000393834 0.000069725 11 1 -0.000035119 0.000127243 0.000833357 12 1 -0.000237316 -0.000399690 0.000349953 13 1 -0.000018559 -0.000314958 0.000569011 14 6 0.000186992 -0.000302508 0.000331901 15 1 0.000347033 0.000309737 -0.000228750 16 1 0.000646050 0.000336669 -0.000009349 17 1 0.000707724 -0.000149987 -0.000339817 18 1 -0.000082735 0.000105721 0.000483772 19 1 -0.000516464 0.000157330 -0.000231730 20 1 0.000179847 -0.000874319 -0.000124088 21 7 0.002560516 -0.000156979 0.001510651 22 7 -0.002479951 0.001277832 -0.001278086 23 6 -0.000088925 0.000002022 -0.000466514 24 6 0.000022990 0.000564590 0.000254398 25 6 0.000544468 -0.000446935 0.000343859 26 6 0.000431073 -0.000594735 0.000237900 27 6 0.000384180 -0.000378680 0.000320095 28 6 -0.000314825 -0.000417584 -0.000731774 29 1 -0.000149202 -0.000043768 -0.000053371 30 1 0.000081320 -0.000082048 0.000098684 31 1 0.000018314 -0.000080493 0.000024189 32 1 0.000069295 -0.000110001 0.000069886 33 1 -0.000039708 0.000191432 0.000124225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002560516 RMS 0.000802055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003899494 RMS 0.000624912 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -4.19D-04 DEPred=-3.60D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 8.4853D-01 1.7871D+00 Trust test= 1.16D+00 RLast= 5.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00078 0.00703 0.00725 0.01121 0.01279 Eigenvalues --- 0.01489 0.01595 0.01603 0.01840 0.01974 Eigenvalues --- 0.01995 0.02044 0.02111 0.02157 0.02179 Eigenvalues --- 0.02186 0.02206 0.02208 0.02227 0.02234 Eigenvalues --- 0.02244 0.02297 0.02741 0.03922 0.05191 Eigenvalues --- 0.06631 0.07296 0.07303 0.07690 0.07720 Eigenvalues --- 0.08098 0.15904 0.15983 0.15985 0.15993 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16061 Eigenvalues --- 0.16502 0.16804 0.21235 0.21991 0.22001 Eigenvalues --- 0.22032 0.23193 0.23897 0.24525 0.24997 Eigenvalues --- 0.24999 0.25000 0.25590 0.27897 0.29416 Eigenvalues --- 0.33233 0.33508 0.33726 0.34566 0.34611 Eigenvalues --- 0.35123 0.35182 0.35208 0.35259 0.35416 Eigenvalues --- 0.35517 0.35532 0.35608 0.35632 0.35661 Eigenvalues --- 0.35683 0.35811 0.36028 0.36087 0.37138 Eigenvalues --- 0.37537 0.37837 0.41941 0.42689 0.43419 Eigenvalues --- 0.46044 0.46179 0.47177 0.48851 0.53019 Eigenvalues --- 0.58272 0.71856 0.88251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.29186338D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.88922 -0.59391 -0.29532 Iteration 1 RMS(Cart)= 0.13404999 RMS(Int)= 0.02139405 Iteration 2 RMS(Cart)= 0.10664670 RMS(Int)= 0.00320103 Iteration 3 RMS(Cart)= 0.00564188 RMS(Int)= 0.00003532 Iteration 4 RMS(Cart)= 0.00001582 RMS(Int)= 0.00003456 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81334 -0.00019 0.00669 -0.00249 0.00421 2.81755 R2 2.81830 -0.00078 0.01069 -0.00551 0.00519 2.82349 R3 2.08012 0.00075 -0.00149 0.00279 0.00130 2.08142 R4 2.82417 -0.00096 -0.02326 0.00572 -0.01754 2.80663 R5 2.52622 0.00219 -0.00503 0.00560 0.00057 2.52680 R6 2.04621 0.00038 -0.00143 0.00164 0.00021 2.04641 R7 2.74568 -0.00005 0.00305 -0.00187 0.00117 2.74684 R8 2.03703 0.00048 -0.00176 0.00214 0.00038 2.03740 R9 2.74691 -0.00028 0.00721 -0.00407 0.00312 2.75003 R10 2.47703 0.00390 -0.01183 0.01007 -0.00176 2.47527 R11 2.52578 0.00269 -0.00768 0.00737 -0.00032 2.52546 R12 2.03763 0.00041 -0.00135 0.00159 0.00024 2.03786 R13 2.04598 0.00038 -0.00113 0.00141 0.00029 2.04627 R14 2.77971 0.00181 -0.00166 0.00518 0.00352 2.78322 R15 2.78220 0.00187 -0.00189 0.00592 0.00403 2.78623 R16 2.06044 0.00054 -0.00204 0.00224 0.00020 2.06064 R17 2.04819 0.00050 -0.00246 0.00265 0.00019 2.04838 R18 2.05217 0.00028 -0.00148 0.00128 -0.00020 2.05197 R19 2.05020 0.00038 -0.00242 0.00214 -0.00028 2.04993 R20 2.05040 0.00043 -0.00166 0.00176 0.00010 2.05049 R21 2.05994 0.00055 -0.00212 0.00234 0.00022 2.06016 R22 2.34113 0.00168 -0.00085 0.00245 0.00159 2.34272 R23 2.70045 -0.00162 0.01657 -0.01025 0.00632 2.70676 R24 2.64536 -0.00007 -0.00228 0.00072 -0.00156 2.64380 R25 2.63531 0.00016 -0.00245 0.00131 -0.00114 2.63418 R26 2.62062 -0.00123 0.00376 -0.00373 0.00002 2.62064 R27 2.04324 0.00013 -0.00034 0.00053 0.00019 2.04343 R28 2.64035 0.00016 -0.00084 0.00059 -0.00024 2.64011 R29 2.04716 -0.00009 0.00032 -0.00035 -0.00003 2.04713 R30 2.62876 -0.00012 0.00069 -0.00051 0.00018 2.62894 R31 2.04712 -0.00007 0.00001 -0.00017 -0.00016 2.04695 R32 2.63009 -0.00129 0.00315 -0.00371 -0.00057 2.62952 R33 2.04644 -0.00010 0.00038 -0.00041 -0.00003 2.04642 R34 2.04662 0.00004 0.00039 -0.00008 0.00031 2.04693 A1 1.98260 -0.00074 -0.00085 -0.00354 -0.00456 1.97804 A2 1.89055 -0.00005 0.00389 -0.00371 0.00015 1.89071 A3 1.91293 0.00051 -0.00496 0.00349 -0.00169 1.91124 A4 1.87741 0.00011 0.00252 -0.00067 0.00192 1.87933 A5 1.91783 -0.00007 -0.01654 0.00562 -0.01101 1.90682 A6 1.87928 0.00028 0.01791 -0.00137 0.01660 1.89588 A7 2.14862 0.00037 -0.00055 0.00255 0.00198 2.15059 A8 2.04437 -0.00060 0.00198 -0.00429 -0.00236 2.04201 A9 2.08995 0.00024 -0.00160 0.00210 0.00046 2.09041 A10 2.10958 0.00041 0.00092 0.00132 0.00222 2.11180 A11 2.08586 -0.00020 0.00042 -0.00082 -0.00040 2.08546 A12 2.08675 -0.00021 -0.00113 -0.00064 -0.00177 2.08498 A13 2.06169 -0.00076 -0.00097 -0.00207 -0.00308 2.05862 A14 2.11350 0.00017 0.00182 -0.00093 0.00090 2.11440 A15 2.10787 0.00059 -0.00088 0.00313 0.00227 2.11013 A16 2.11180 0.00011 0.00236 -0.00073 0.00159 2.11339 A17 2.08816 -0.00030 -0.00109 -0.00129 -0.00237 2.08579 A18 2.08266 0.00019 -0.00135 0.00220 0.00086 2.08352 A19 2.14593 0.00064 -0.00272 0.00490 0.00211 2.14804 A20 2.04225 -0.00059 0.00577 -0.00533 0.00037 2.04263 A21 2.09422 -0.00004 -0.00354 0.00104 -0.00256 2.09166 A22 2.14502 -0.00003 0.00259 -0.00256 0.00002 2.14504 A23 2.13651 0.00034 0.00196 0.00076 0.00271 2.13922 A24 2.00163 -0.00031 -0.00456 0.00184 -0.00273 1.99890 A25 1.91498 0.00083 -0.00855 0.00881 0.00024 1.91521 A26 1.93876 0.00009 0.00120 -0.00099 0.00021 1.93897 A27 1.87983 0.00061 -0.00428 0.00478 0.00049 1.88032 A28 1.92465 -0.00044 0.00319 -0.00336 -0.00018 1.92447 A29 1.90687 -0.00055 0.00325 -0.00346 -0.00024 1.90663 A30 1.89789 -0.00054 0.00529 -0.00581 -0.00051 1.89738 A31 1.93404 0.00019 -0.00090 0.00126 0.00035 1.93440 A32 1.88084 0.00065 -0.00469 0.00572 0.00101 1.88186 A33 1.91849 0.00069 -0.00691 0.00689 -0.00004 1.91845 A34 1.89785 -0.00055 0.00492 -0.00566 -0.00074 1.89711 A35 1.92583 -0.00048 0.00437 -0.00475 -0.00038 1.92545 A36 1.90591 -0.00050 0.00328 -0.00344 -0.00019 1.90572 A37 1.96094 -0.00042 0.01140 -0.00301 0.00838 1.96933 A38 2.02044 0.00186 -0.01098 0.00976 -0.00121 2.01923 A39 2.17442 -0.00024 0.00227 -0.00216 0.00010 2.17452 A40 2.01213 -0.00088 0.00248 -0.00430 -0.00182 2.01031 A41 2.09663 0.00112 -0.00475 0.00647 0.00172 2.09835 A42 2.08564 -0.00076 0.00352 -0.00445 -0.00093 2.08471 A43 2.08854 0.00057 -0.00148 0.00316 0.00169 2.09022 A44 2.10900 0.00020 -0.00205 0.00130 -0.00075 2.10825 A45 2.10146 -0.00012 0.00085 -0.00086 -0.00001 2.10145 A46 2.09010 -0.00006 -0.00152 0.00024 -0.00129 2.08881 A47 2.09162 0.00018 0.00067 0.00063 0.00130 2.09292 A48 2.09496 0.00061 -0.00399 0.00409 0.00010 2.09506 A49 2.09241 -0.00027 0.00208 -0.00188 0.00020 2.09261 A50 2.09581 -0.00034 0.00191 -0.00220 -0.00029 2.09551 A51 2.09143 -0.00022 0.00123 -0.00138 -0.00015 2.09128 A52 2.09824 0.00023 -0.00002 0.00108 0.00106 2.09930 A53 2.09351 -0.00000 -0.00121 0.00030 -0.00091 2.09260 A54 2.09623 -0.00063 0.00314 -0.00386 -0.00073 2.09551 A55 2.07397 0.00045 0.00035 0.00195 0.00230 2.07627 A56 2.11298 0.00017 -0.00349 0.00192 -0.00157 2.11141 D1 -0.11982 0.00032 -0.01862 0.02239 0.00377 -0.11605 D2 3.04582 0.00004 -0.00526 0.00491 -0.00033 3.04549 D3 1.96488 -0.00005 -0.01333 0.01677 0.00344 1.96832 D4 -1.15267 -0.00033 0.00004 -0.00071 -0.00065 -1.15332 D5 -2.27241 0.00055 0.00757 0.01495 0.02250 -2.24991 D6 0.89323 0.00027 0.02093 -0.00253 0.01841 0.91164 D7 0.09918 -0.00032 0.02575 -0.02332 0.00240 0.10158 D8 -3.08494 -0.00013 0.00719 -0.00676 0.00034 -3.08460 D9 -1.99299 0.00013 0.01970 -0.01603 0.00369 -1.98930 D10 1.10607 0.00032 0.00114 0.00053 0.00164 1.10771 D11 2.24909 -0.00024 0.00574 -0.01704 -0.01120 2.23789 D12 -0.93503 -0.00004 -0.01282 -0.00048 -0.01325 -0.94829 D13 -2.27260 -0.00003 0.33042 0.00689 0.33738 -1.93523 D14 1.82028 0.00060 0.34693 0.00504 0.35181 2.17210 D15 -0.21965 0.00035 0.34248 0.00359 0.34617 0.12652 D16 0.06433 -0.00007 0.00324 -0.00783 -0.00459 0.05974 D17 -3.12542 -0.00019 0.00782 -0.01122 -0.00339 -3.12881 D18 -3.10191 0.00021 -0.01045 0.01000 -0.00042 -3.10233 D19 -0.00847 0.00009 -0.00587 0.00662 0.00077 -0.00770 D20 0.02023 -0.00011 0.00713 -0.00721 -0.00006 0.02017 D21 -3.13858 0.00001 0.00527 0.00224 0.00752 -3.13107 D22 -3.07318 0.00000 0.00250 -0.00382 -0.00130 -3.07448 D23 0.05119 0.00013 0.00064 0.00563 0.00628 0.05747 D24 -0.04022 0.00010 -0.00012 0.00620 0.00608 -0.03414 D25 3.13774 0.00002 0.00271 0.00047 0.00318 3.14092 D26 3.11853 -0.00002 0.00170 -0.00318 -0.00147 3.11707 D27 0.01331 -0.00010 0.00454 -0.00891 -0.00436 0.00895 D28 0.11452 -0.00005 -0.00338 -0.00334 -0.00673 0.10779 D29 -3.01885 -0.00008 0.00046 -0.00841 -0.00795 -3.02680 D30 -3.04475 0.00007 -0.00529 0.00631 0.00102 -3.04373 D31 0.10507 0.00004 -0.00145 0.00125 -0.00020 0.10487 D32 -0.02436 0.00012 -0.01730 0.00993 -0.00734 -0.03170 D33 -3.12220 -0.00007 0.00170 -0.00696 -0.00531 -3.12751 D34 3.08098 0.00019 -0.02012 0.01557 -0.00451 3.07646 D35 -0.01687 0.00001 -0.00112 -0.00132 -0.00248 -0.01935 D36 -1.55413 -0.00003 -0.00110 -0.00991 -0.01100 -1.56513 D37 0.57845 0.00004 -0.00212 -0.00880 -0.01092 0.56754 D38 2.65510 -0.00019 0.00239 -0.01350 -0.01112 2.64398 D39 1.57982 -0.00000 -0.00466 -0.00520 -0.00984 1.56998 D40 -2.57078 0.00007 -0.00567 -0.00410 -0.00977 -2.58055 D41 -0.49413 -0.00016 -0.00116 -0.00879 -0.00997 -0.50410 D42 0.69593 0.00004 -0.01066 0.00220 -0.00846 0.68747 D43 2.77042 -0.00012 -0.00806 -0.00046 -0.00853 2.76189 D44 -1.43739 0.00005 -0.01087 0.00267 -0.00819 -1.44558 D45 -2.43807 0.00001 -0.00712 -0.00247 -0.00959 -2.44766 D46 -0.36357 -0.00015 -0.00453 -0.00512 -0.00967 -0.37324 D47 1.71180 0.00002 -0.00734 -0.00199 -0.00932 1.70248 D48 -3.12978 0.00033 -0.00799 0.02572 0.01773 -3.11205 D49 0.03057 -0.00004 0.00988 -0.00894 0.00094 0.03151 D50 -3.11470 0.00000 0.00541 -0.00468 0.00071 -3.11399 D51 3.14051 0.00003 -0.00374 0.00367 -0.00007 3.14044 D52 0.00143 0.00000 -0.00202 0.00126 -0.00076 0.00066 D53 0.00276 -0.00002 0.00094 -0.00076 0.00018 0.00294 D54 -3.13632 -0.00004 0.00266 -0.00317 -0.00051 -3.13684 D55 -3.14080 -0.00005 0.00340 -0.00448 -0.00108 3.14131 D56 -0.00117 0.00002 0.00040 -0.00017 0.00022 -0.00095 D57 -0.00270 -0.00001 -0.00086 -0.00045 -0.00131 -0.00401 D58 3.13692 0.00006 -0.00387 0.00387 0.00000 3.13692 D59 -0.00109 0.00003 -0.00040 0.00113 0.00074 -0.00035 D60 -3.14023 -0.00001 0.00116 -0.00135 -0.00019 -3.14042 D61 3.13796 0.00005 -0.00214 0.00358 0.00144 3.13941 D62 -0.00118 0.00001 -0.00058 0.00110 0.00052 -0.00066 D63 -0.00065 -0.00001 -0.00024 -0.00030 -0.00054 -0.00118 D64 -3.13986 -0.00004 0.00095 -0.00191 -0.00097 -3.14083 D65 3.13850 0.00003 -0.00180 0.00218 0.00039 3.13888 D66 -0.00072 0.00000 -0.00061 0.00057 -0.00004 -0.00076 D67 0.00071 -0.00002 0.00032 -0.00091 -0.00059 0.00013 D68 -3.13939 -0.00003 0.00165 -0.00194 -0.00029 -3.13968 D69 3.13992 0.00001 -0.00086 0.00071 -0.00016 3.13977 D70 -0.00018 -0.00001 0.00047 -0.00032 0.00015 -0.00004 D71 0.00096 0.00002 0.00023 0.00127 0.00150 0.00246 D72 -3.13862 -0.00005 0.00331 -0.00314 0.00016 -3.13846 D73 3.14107 0.00004 -0.00110 0.00230 0.00120 -3.14092 D74 0.00149 -0.00003 0.00198 -0.00211 -0.00014 0.00135 Item Value Threshold Converged? Maximum Force 0.003899 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.896950 0.001800 NO RMS Displacement 0.237416 0.001200 NO Predicted change in Energy=-2.026854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354009 0.046279 -0.420763 2 6 0 0.120491 -0.111966 1.043294 3 6 0 1.107121 -0.120806 1.945727 4 6 0 2.487545 0.100488 1.547839 5 6 0 2.759215 0.357287 0.141422 6 6 0 1.776024 0.350693 -0.763731 7 1 0 2.002842 0.531414 -1.807010 8 1 0 3.774321 0.525506 -0.181364 9 7 0 3.457682 0.080851 2.427706 10 6 0 3.251576 -0.291646 3.837656 11 1 0 3.004251 0.596068 4.420630 12 1 0 2.468223 -1.034586 3.934392 13 1 0 4.180737 -0.714992 4.207144 14 6 0 4.846396 0.439515 2.086071 15 1 0 4.870448 1.283074 1.404480 16 1 0 5.352513 0.719571 3.004113 17 1 0 5.353732 -0.418513 1.644582 18 1 0 0.870514 -0.251211 2.989478 19 1 0 -0.904839 -0.242676 1.366279 20 1 0 0.084792 -0.898637 -0.918590 21 7 0 -0.518902 1.125868 -0.948342 22 7 0 -1.414874 0.699949 -1.691795 23 6 0 -2.270753 1.694764 -2.265784 24 6 0 -2.130718 3.072712 -2.068398 25 6 0 -3.021571 3.942829 -2.678685 26 6 0 -4.050978 3.450448 -3.484739 27 6 0 -4.186954 2.079902 -3.680894 28 6 0 -3.295398 1.201929 -3.072198 29 1 0 -3.382180 0.131635 -3.214465 30 1 0 -4.982357 1.694056 -4.306327 31 1 0 -4.741781 4.137541 -3.958047 32 1 0 -2.916007 5.010574 -2.529329 33 1 0 -1.330466 3.447043 -1.444888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490985 0.000000 3 C 2.489050 1.337125 0.000000 4 C 2.903499 2.429537 1.453567 0.000000 5 C 2.489537 2.827798 2.492690 1.455252 0.000000 6 C 1.494129 2.494030 2.830354 2.431505 1.336417 7 H 2.208096 3.475834 3.912895 3.416964 2.097334 8 H 3.462008 3.905974 3.472203 2.196947 1.078391 9 N 4.212808 3.618096 2.407926 1.309854 2.406525 10 C 5.161804 4.200528 2.864833 2.445562 3.784927 11 H 5.546633 4.497086 3.199712 2.960662 4.292864 12 H 4.960397 3.836863 2.577282 2.642802 4.050754 13 H 6.053172 5.182585 3.861888 3.256349 4.438535 14 C 5.159495 4.870903 3.783627 2.443115 2.853899 15 H 5.025872 4.963737 4.052957 2.664074 2.628631 16 H 6.096568 5.648922 4.455308 3.272926 3.879619 17 H 5.429448 5.276583 4.267672 2.914404 3.097236 18 H 3.461938 2.090348 1.078148 2.194722 3.471150 19 H 2.204929 1.082915 2.097283 3.414527 3.909671 20 H 1.101443 2.114029 3.139186 3.585351 3.139031 21 N 1.485203 2.430570 3.545953 4.039931 3.538977 22 N 2.274149 3.239948 4.501740 5.107196 4.571775 23 C 3.607074 4.464562 5.695889 6.302923 5.734463 24 C 4.248278 4.989262 6.065917 6.575685 6.014007 25 C 5.628130 6.337747 7.412449 7.935832 7.363871 26 C 6.354544 7.113018 8.297578 8.905131 8.312366 27 C 5.948481 6.758426 8.033007 8.706702 8.113370 28 C 4.656587 5.507439 6.805245 7.483337 6.906455 29 H 4.665958 5.518746 6.844350 7.558715 7.002117 30 H 6.803645 7.610467 8.914238 9.623416 9.027811 31 H 7.430874 8.167828 9.337972 9.943628 9.346707 32 H 6.307399 6.944377 7.908397 8.362453 7.809875 33 H 3.930838 4.578522 5.492508 5.893475 5.365488 6 7 8 9 10 6 C 0.000000 7 H 1.082838 0.000000 8 H 2.088755 2.404350 0.000000 9 N 3.617465 4.500265 2.665562 0.000000 10 C 4.874691 5.839436 4.134431 1.472818 0.000000 11 H 5.333512 6.307972 4.666512 2.107794 1.090443 12 H 4.946766 5.969307 4.591212 2.119748 1.083956 13 H 5.623871 6.516656 4.578538 2.079080 1.085856 14 C 4.190041 4.821859 2.509582 1.474408 2.479132 15 H 3.891777 4.370564 2.071305 2.118547 3.319764 16 H 5.208070 5.865374 3.560283 2.081008 2.476144 17 H 4.380827 4.903500 2.592256 2.111315 3.040514 18 H 3.907533 4.990086 4.369167 2.668200 2.527944 19 H 3.475062 4.373053 4.987970 4.501432 4.835896 20 H 2.108334 2.552107 4.022973 4.851132 5.746202 21 N 2.429334 2.729447 4.402323 5.320055 6.255528 22 N 3.341424 3.423808 5.407363 6.410567 7.303003 23 C 4.520962 4.452805 6.500376 7.579481 8.467226 24 C 4.937021 4.859304 6.702137 7.771512 8.670033 25 C 6.291852 6.135332 8.006175 9.108831 9.987284 26 C 7.139070 6.927069 8.983478 10.133665 10.997638 27 C 6.859819 6.650025 8.834294 9.987575 10.839030 28 C 5.636749 5.488318 7.667815 8.781221 9.635337 29 H 5.714994 5.580252 7.782695 8.866813 9.691145 30 H 7.747924 7.509416 9.749884 10.917137 11.750111 31 H 8.186920 7.944876 9.991703 11.156423 12.011846 32 H 6.844486 6.691764 8.389831 9.460353 10.329139 33 H 4.438653 4.443306 6.015872 7.018162 7.929576 11 12 13 14 15 11 H 0.000000 12 H 1.784036 0.000000 13 H 1.774422 1.763303 0.000000 14 C 2.977948 3.353352 2.504983 0.000000 15 H 3.612732 4.188399 3.510398 1.084775 0.000000 16 H 2.745198 3.501659 2.208691 1.085075 1.763164 17 H 3.775696 3.734827 2.833821 1.090190 1.785108 18 H 2.705349 2.014749 3.557440 4.135321 4.567901 19 H 5.031256 4.312757 5.844372 5.836111 5.973551 20 H 6.266152 5.408388 6.563813 5.787185 5.749697 21 N 6.443536 6.118134 7.214874 6.202029 5.882651 22 N 7.543288 7.052732 8.252902 7.317349 7.030805 23 C 8.587254 8.267371 9.451319 8.436119 8.039719 24 C 8.637659 8.605442 9.672827 8.536595 8.017482 25 C 9.895029 9.932032 10.999234 9.842815 9.275262 26 C 10.973541 10.847074 12.011540 10.920756 10.401626 27 C 10.933887 10.582249 11.834307 10.842055 10.417893 28 C 9.807911 9.344176 10.609241 9.668392 9.312801 29 H 9.964782 9.310931 10.629899 9.792851 9.527137 30 H 11.880709 11.439671 12.737542 11.791565 11.395613 31 H 11.947606 11.875422 13.031836 11.922244 11.371000 32 H 10.140969 10.359227 11.336928 10.121828 9.486727 33 H 7.830845 7.965657 8.924200 7.724411 7.159120 16 17 18 19 20 16 H 0.000000 17 H 1.773009 0.000000 18 H 4.585951 4.683586 0.000000 19 H 6.539333 6.267223 2.405562 0.000000 20 H 6.764250 5.878954 4.038504 2.574933 0.000000 21 N 7.089464 6.602742 4.396959 2.716492 2.112807 22 N 8.237079 7.628656 5.295471 3.240447 2.324289 23 C 9.318638 8.825513 6.424340 4.337196 3.753566 24 C 9.341648 9.054936 6.755587 4.928649 4.690645 25 C 10.621151 10.385453 8.053965 6.193604 6.015581 26 C 11.746853 11.389793 8.935258 6.860738 6.527194 27 C 11.727798 11.208366 8.689415 6.452953 5.894899 28 C 10.580198 9.984052 7.497356 5.244209 4.525051 29 H 10.738307 10.011451 7.531327 5.221163 4.283970 30 H 12.696523 12.112432 9.553477 7.249519 6.623807 31 H 12.729846 12.412352 9.951236 7.890302 7.609021 32 H 10.835133 10.737090 8.513598 6.842309 6.820415 33 H 8.479087 8.316601 6.179400 4.658094 4.600530 21 22 23 24 25 21 N 0.000000 22 N 1.239716 0.000000 23 C 2.264570 1.432358 0.000000 24 C 2.764539 2.506844 1.399039 0.000000 25 C 4.146408 3.751226 2.405828 1.386785 0.000000 26 C 4.930775 4.210575 2.781633 2.415803 1.397084 27 C 4.672433 3.680382 2.413026 2.795339 2.415168 28 C 3.496495 2.386182 1.393946 2.421553 2.782510 29 H 3.784464 2.551822 2.139775 3.395520 3.865527 30 H 5.614386 4.533317 3.393613 3.878255 3.398659 31 H 5.996767 5.293510 3.864828 3.394450 2.152628 32 H 4.830795 4.640728 3.388275 2.141132 1.083297 33 H 2.508595 2.759459 2.151393 1.081338 2.151254 26 27 28 29 30 26 C 0.000000 27 C 1.391173 0.000000 28 C 2.407681 1.391481 0.000000 29 H 3.396301 2.158926 1.083190 0.000000 30 H 2.151136 1.082917 2.147346 2.488752 0.000000 31 H 1.083202 2.149075 3.390364 4.295196 2.479878 32 H 2.152896 3.395622 3.865801 4.948816 4.292647 33 H 3.400322 3.876638 3.398474 4.281689 4.959547 31 32 33 31 H 0.000000 32 H 2.477272 0.000000 33 H 4.292998 2.476809 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.444987 -0.572865 -0.723222 2 6 0 1.189219 -1.331503 0.322542 3 6 0 2.470413 -1.097232 0.625132 4 6 0 3.204842 -0.017174 -0.012792 5 6 0 2.495555 0.816862 -0.971464 6 6 0 1.219713 0.573882 -1.286421 7 1 0 0.715313 1.199446 -2.012223 8 1 0 3.016028 1.625702 -1.459126 9 7 0 4.463271 0.207563 0.272808 10 6 0 5.256798 -0.677711 1.142174 11 1 0 5.166516 -0.352820 2.179169 12 1 0 4.938876 -1.709230 1.042896 13 1 0 6.294769 -0.601753 0.832449 14 6 0 5.198365 1.375859 -0.245461 15 1 0 4.569035 2.259418 -0.243858 16 1 0 6.046262 1.551565 0.408441 17 1 0 5.559637 1.170207 -1.253283 18 1 0 2.953417 -1.690689 1.384684 19 1 0 0.650509 -2.117999 0.836276 20 1 0 0.215094 -1.260540 -1.552334 21 7 0 -0.832199 -0.069656 -0.156295 22 7 0 -1.826602 -0.634585 -0.634742 23 6 0 -3.094574 -0.169322 -0.157847 24 6 0 -3.264337 0.875212 0.757270 25 6 0 -4.544676 1.239822 1.145810 26 6 0 -5.657578 0.571767 0.629095 27 6 0 -5.486144 -0.465357 -0.282139 28 6 0 -4.203989 -0.834917 -0.676757 29 1 0 -4.049044 -1.637720 -1.387249 30 1 0 -6.346083 -0.984692 -0.686497 31 1 0 -6.653969 0.863810 0.937708 32 1 0 -4.680579 2.048805 1.853348 33 1 0 -2.398630 1.389295 1.151681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7201257 0.1577265 0.1559410 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.6947212819 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.11D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.855061 0.518519 -0.000010 0.002901 Ang= 62.47 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18735003. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 4.62D-15 for 2498 661. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-14 for 1662 1638. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -707.344919242 A.U. after 16 cycles NFock= 16 Conv=0.19D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001520133 0.001066035 0.000425677 2 6 -0.000197540 -0.001343446 -0.001080338 3 6 0.001778802 0.000827466 0.000524844 4 6 -0.002988268 -0.000329604 -0.003746621 5 6 0.001282309 -0.000178989 0.002342310 6 6 -0.002623583 -0.001655960 0.000082543 7 1 -0.000295771 0.000092026 -0.000337139 8 1 0.000313129 0.000334935 0.000067334 9 7 0.002173948 0.000154941 0.002259167 10 6 0.000345964 0.000360262 -0.000467427 11 1 -0.000089650 0.000106496 0.000610878 12 1 -0.000085341 -0.000339044 0.000129044 13 1 0.000083381 -0.000250412 0.000416184 14 6 -0.000594039 -0.000417111 0.000155226 15 1 0.000239714 0.000317314 -0.000304535 16 1 0.000408964 0.000264413 0.000191738 17 1 0.000531409 -0.000145463 -0.000179931 18 1 -0.000325763 0.000062613 0.000348518 19 1 -0.000373052 -0.000038302 -0.000272462 20 1 -0.000816757 -0.000375495 0.000357607 21 7 -0.000189032 0.001929657 -0.000631187 22 7 -0.000861595 0.002460612 -0.003224758 23 6 0.000232204 -0.002079039 0.001960171 24 6 0.000082551 0.000879585 0.000256753 25 6 0.000622592 -0.000375335 0.000284225 26 6 0.000295229 -0.000585813 0.000217023 27 6 0.000379956 -0.000219361 0.000143311 28 6 -0.000874066 -0.000598927 -0.000748510 29 1 0.000020349 0.000059134 0.000141953 30 1 0.000040573 0.000050972 0.000053207 31 1 -0.000016608 -0.000006481 0.000008091 32 1 -0.000037820 -0.000066685 -0.000035139 33 1 0.000017676 0.000039005 0.000052243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746621 RMS 0.000996932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004116612 RMS 0.000687463 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= 4.52D-05 DEPred=-2.03D-04 R=-2.23D-01 Trust test=-2.23D-01 RLast= 6.01D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00154 0.00703 0.00724 0.01113 0.01280 Eigenvalues --- 0.01490 0.01588 0.01604 0.01833 0.01974 Eigenvalues --- 0.01995 0.02043 0.02111 0.02157 0.02179 Eigenvalues --- 0.02185 0.02205 0.02208 0.02227 0.02235 Eigenvalues --- 0.02244 0.02297 0.02741 0.05108 0.05718 Eigenvalues --- 0.06800 0.07293 0.07301 0.07682 0.07704 Eigenvalues --- 0.08118 0.15933 0.15981 0.15987 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16051 Eigenvalues --- 0.16350 0.16584 0.21108 0.21987 0.22002 Eigenvalues --- 0.22017 0.23354 0.23667 0.24751 0.24999 Eigenvalues --- 0.25000 0.25002 0.25383 0.28720 0.29339 Eigenvalues --- 0.33246 0.33490 0.33759 0.34566 0.34606 Eigenvalues --- 0.35129 0.35187 0.35215 0.35252 0.35401 Eigenvalues --- 0.35514 0.35533 0.35607 0.35632 0.35659 Eigenvalues --- 0.35683 0.35811 0.36023 0.36085 0.36570 Eigenvalues --- 0.37223 0.37810 0.41949 0.42692 0.43250 Eigenvalues --- 0.46050 0.46162 0.47163 0.48523 0.53004 Eigenvalues --- 0.57687 0.65483 0.87374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.59415477D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47552 0.52448 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11238218 RMS(Int)= 0.00388709 Iteration 2 RMS(Cart)= 0.00797093 RMS(Int)= 0.00001467 Iteration 3 RMS(Cart)= 0.00003985 RMS(Int)= 0.00000474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81755 -0.00029 -0.00221 -0.00003 -0.00224 2.81531 R2 2.82349 -0.00151 -0.00272 -0.00203 -0.00476 2.81873 R3 2.08142 0.00036 -0.00068 0.00146 0.00078 2.08220 R4 2.80663 0.00180 0.00920 0.00024 0.00944 2.81607 R5 2.52680 0.00162 -0.00030 0.00275 0.00245 2.52925 R6 2.04641 0.00028 -0.00011 0.00081 0.00070 2.04712 R7 2.74684 -0.00033 -0.00061 -0.00073 -0.00133 2.74551 R8 2.03740 0.00040 -0.00020 0.00117 0.00097 2.03837 R9 2.75003 -0.00116 -0.00164 -0.00182 -0.00345 2.74657 R10 2.47527 0.00412 0.00093 0.00481 0.00573 2.48100 R11 2.52546 0.00223 0.00017 0.00342 0.00359 2.52905 R12 2.03786 0.00033 -0.00012 0.00083 0.00071 2.03857 R13 2.04627 0.00028 -0.00015 0.00073 0.00058 2.04685 R14 2.78322 0.00065 -0.00184 0.00267 0.00083 2.78405 R15 2.78623 0.00059 -0.00211 0.00309 0.00097 2.78720 R16 2.06064 0.00043 -0.00011 0.00113 0.00102 2.06166 R17 2.04838 0.00031 -0.00010 0.00124 0.00114 2.04952 R18 2.05197 0.00031 0.00010 0.00064 0.00074 2.05271 R19 2.04993 0.00044 0.00015 0.00109 0.00124 2.05117 R20 2.05049 0.00042 -0.00005 0.00096 0.00091 2.05140 R21 2.06016 0.00043 -0.00012 0.00117 0.00106 2.06122 R22 2.34272 0.00075 -0.00084 0.00143 0.00059 2.34331 R23 2.70676 -0.00340 -0.00331 -0.00478 -0.00809 2.69867 R24 2.64380 0.00023 0.00082 0.00009 0.00090 2.64471 R25 2.63418 0.00050 0.00060 0.00059 0.00118 2.63536 R26 2.62064 -0.00098 -0.00001 -0.00176 -0.00177 2.61887 R27 2.04343 0.00006 -0.00010 0.00026 0.00016 2.04359 R28 2.64011 0.00017 0.00013 0.00022 0.00034 2.64045 R29 2.04713 -0.00007 0.00001 -0.00018 -0.00017 2.04697 R30 2.62894 -0.00013 -0.00009 -0.00022 -0.00032 2.62862 R31 2.04695 0.00000 0.00009 -0.00006 0.00002 2.04698 R32 2.62952 -0.00089 0.00030 -0.00181 -0.00151 2.62801 R33 2.04642 -0.00008 0.00001 -0.00021 -0.00019 2.04622 R34 2.04693 -0.00008 -0.00016 -0.00007 -0.00023 2.04670 A1 1.97804 -0.00058 0.00239 -0.00248 -0.00010 1.97795 A2 1.89071 -0.00038 -0.00008 -0.00420 -0.00428 1.88643 A3 1.91124 0.00042 0.00089 0.00211 0.00302 1.91426 A4 1.87933 0.00036 -0.00101 0.00152 0.00051 1.87984 A5 1.90682 0.00059 0.00578 0.00196 0.00775 1.91457 A6 1.89588 -0.00042 -0.00870 0.00114 -0.00757 1.88831 A7 2.15059 0.00029 -0.00104 0.00150 0.00044 2.15103 A8 2.04201 -0.00052 0.00124 -0.00275 -0.00151 2.04050 A9 2.09041 0.00024 -0.00024 0.00142 0.00118 2.09159 A10 2.11180 0.00005 -0.00116 0.00088 -0.00029 2.11151 A11 2.08546 -0.00026 0.00021 -0.00084 -0.00062 2.08484 A12 2.08498 0.00022 0.00093 -0.00000 0.00093 2.08591 A13 2.05862 -0.00024 0.00161 -0.00120 0.00042 2.05904 A14 2.11440 0.00037 -0.00047 0.00006 -0.00041 2.11399 A15 2.11013 -0.00013 -0.00119 0.00116 -0.00002 2.11011 A16 2.11339 -0.00012 -0.00083 -0.00029 -0.00113 2.11226 A17 2.08579 -0.00007 0.00124 -0.00101 0.00023 2.08603 A18 2.08352 0.00020 -0.00045 0.00142 0.00097 2.08450 A19 2.14804 0.00066 -0.00111 0.00292 0.00179 2.14984 A20 2.04263 -0.00068 -0.00020 -0.00264 -0.00284 2.03979 A21 2.09166 0.00003 0.00134 0.00003 0.00136 2.09302 A22 2.14504 0.00039 -0.00001 -0.00063 -0.00064 2.14440 A23 2.13922 -0.00020 -0.00142 0.00050 -0.00092 2.13830 A24 1.99890 -0.00019 0.00143 0.00015 0.00158 2.00048 A25 1.91521 0.00063 -0.00012 0.00419 0.00406 1.91927 A26 1.93897 -0.00005 -0.00011 -0.00078 -0.00089 1.93808 A27 1.88032 0.00040 -0.00026 0.00214 0.00188 1.88221 A28 1.92447 -0.00024 0.00009 -0.00128 -0.00119 1.92328 A29 1.90663 -0.00038 0.00013 -0.00152 -0.00140 1.90523 A30 1.89738 -0.00036 0.00027 -0.00276 -0.00249 1.89489 A31 1.93440 0.00016 -0.00018 0.00079 0.00060 1.93500 A32 1.88186 0.00029 -0.00053 0.00246 0.00192 1.88378 A33 1.91845 0.00047 0.00002 0.00298 0.00300 1.92145 A34 1.89711 -0.00030 0.00039 -0.00249 -0.00210 1.89501 A35 1.92545 -0.00032 0.00020 -0.00220 -0.00200 1.92345 A36 1.90572 -0.00030 0.00010 -0.00154 -0.00144 1.90428 A37 1.96933 -0.00209 -0.00440 -0.00131 -0.00571 1.96362 A38 2.01923 0.00157 0.00064 0.00424 0.00487 2.02410 A39 2.17452 -0.00040 -0.00006 -0.00137 -0.00143 2.17309 A40 2.01031 -0.00043 0.00096 -0.00222 -0.00126 2.00905 A41 2.09835 0.00083 -0.00090 0.00359 0.00269 2.10104 A42 2.08471 -0.00062 0.00049 -0.00241 -0.00192 2.08279 A43 2.09022 0.00033 -0.00088 0.00173 0.00084 2.09107 A44 2.10825 0.00028 0.00039 0.00069 0.00108 2.10933 A45 2.10145 -0.00007 0.00000 -0.00042 -0.00042 2.10104 A46 2.08881 0.00008 0.00068 0.00004 0.00072 2.08953 A47 2.09292 -0.00000 -0.00068 0.00038 -0.00030 2.09262 A48 2.09506 0.00059 -0.00005 0.00209 0.00203 2.09710 A49 2.09261 -0.00029 -0.00010 -0.00094 -0.00105 2.09156 A50 2.09551 -0.00030 0.00015 -0.00114 -0.00099 2.09452 A51 2.09128 -0.00016 0.00008 -0.00069 -0.00061 2.09068 A52 2.09930 0.00005 -0.00056 0.00054 -0.00002 2.09929 A53 2.09260 0.00011 0.00048 0.00015 0.00062 2.09322 A54 2.09551 -0.00057 0.00038 -0.00216 -0.00178 2.09373 A55 2.07627 0.00019 -0.00120 0.00120 -0.00000 2.07626 A56 2.11141 0.00038 0.00082 0.00096 0.00178 2.11319 D1 -0.11605 0.00052 -0.00198 0.01380 0.01182 -0.10424 D2 3.04549 0.00028 0.00017 0.00430 0.00448 3.04997 D3 1.96832 0.00034 -0.00180 0.01130 0.00949 1.97780 D4 -1.15332 0.00011 0.00034 0.00181 0.00215 -1.15118 D5 -2.24991 -0.00015 -0.01180 0.01143 -0.00038 -2.25028 D6 0.91164 -0.00039 -0.00966 0.00194 -0.00772 0.90392 D7 0.10158 -0.00048 -0.00126 -0.01146 -0.01271 0.08887 D8 -3.08460 -0.00027 -0.00018 -0.00330 -0.00348 -3.08808 D9 -1.98930 0.00011 -0.00194 -0.00572 -0.00765 -1.99695 D10 1.10771 0.00032 -0.00086 0.00244 0.00157 1.10929 D11 2.23789 0.00009 0.00588 -0.00901 -0.00314 2.23474 D12 -0.94829 0.00030 0.00695 -0.00085 0.00609 -0.94220 D13 -1.93523 -0.00021 -0.17695 0.02172 -0.15522 -2.09045 D14 2.17210 -0.00016 -0.18452 0.02210 -0.16242 2.00968 D15 0.12652 -0.00068 -0.18156 0.01853 -0.16304 -0.03652 D16 0.05974 -0.00028 0.00241 -0.00823 -0.00583 0.05392 D17 -3.12881 -0.00026 0.00178 -0.00715 -0.00537 -3.13418 D18 -3.10233 -0.00004 0.00022 0.00146 0.00169 -3.10064 D19 -0.00770 -0.00002 -0.00041 0.00255 0.00214 -0.00555 D20 0.02017 0.00003 0.00003 -0.00042 -0.00038 0.01978 D21 -3.13107 -0.00005 -0.00394 0.00243 -0.00150 -3.13257 D22 -3.07448 0.00002 0.00068 -0.00148 -0.00080 -3.07528 D23 0.05747 -0.00007 -0.00329 0.00137 -0.00192 0.05555 D24 -0.03414 -0.00001 -0.00319 0.00262 -0.00056 -0.03471 D25 3.14092 -0.00009 -0.00167 -0.00168 -0.00335 3.13757 D26 3.11707 0.00007 0.00077 -0.00022 0.00056 3.11762 D27 0.00895 -0.00001 0.00229 -0.00452 -0.00223 0.00672 D28 0.10779 0.00018 0.00353 0.00033 0.00386 0.11165 D29 -3.02680 0.00012 0.00417 -0.00354 0.00063 -3.02616 D30 -3.04373 0.00009 -0.00054 0.00325 0.00271 -3.04102 D31 0.10487 0.00003 0.00010 -0.00062 -0.00052 0.10435 D32 -0.03170 0.00024 0.00385 0.00382 0.00768 -0.02402 D33 -3.12751 0.00004 0.00278 -0.00449 -0.00172 -3.12923 D34 3.07646 0.00032 0.00237 0.00808 0.01045 3.08691 D35 -0.01935 0.00012 0.00130 -0.00024 0.00105 -0.01829 D36 -1.56513 0.00000 0.00577 -0.00594 -0.00017 -1.56530 D37 0.56754 0.00009 0.00573 -0.00522 0.00050 0.56804 D38 2.64398 -0.00013 0.00583 -0.00772 -0.00189 2.64209 D39 1.56998 0.00006 0.00516 -0.00235 0.00281 1.57279 D40 -2.58055 0.00015 0.00512 -0.00164 0.00349 -2.57706 D41 -0.50410 -0.00007 0.00523 -0.00413 0.00109 -0.50301 D42 0.68747 0.00001 0.00444 -0.00329 0.00115 0.68861 D43 2.76189 -0.00008 0.00447 -0.00436 0.00012 2.76200 D44 -1.44558 -0.00001 0.00429 -0.00307 0.00123 -1.44435 D45 -2.44766 -0.00005 0.00503 -0.00686 -0.00183 -2.44949 D46 -0.37324 -0.00014 0.00507 -0.00793 -0.00286 -0.37610 D47 1.70248 -0.00007 0.00489 -0.00664 -0.00175 1.70073 D48 -3.11205 -0.00360 -0.00930 -0.02720 -0.03650 3.13464 D49 0.03151 0.00000 -0.00050 -0.00334 -0.00383 0.02768 D50 -3.11399 -0.00004 -0.00037 -0.00289 -0.00326 -3.11725 D51 3.14044 -0.00008 0.00004 -0.00036 -0.00033 3.14011 D52 0.00066 -0.00005 0.00040 -0.00081 -0.00041 0.00025 D53 0.00294 -0.00004 -0.00010 -0.00082 -0.00092 0.00202 D54 -3.13684 -0.00001 0.00027 -0.00127 -0.00100 -3.13784 D55 3.14131 0.00007 0.00057 -0.00038 0.00019 3.14149 D56 -0.00095 0.00008 -0.00012 0.00136 0.00124 0.00029 D57 -0.00401 0.00003 0.00068 0.00004 0.00072 -0.00328 D58 3.13692 0.00005 -0.00000 0.00178 0.00178 3.13870 D59 -0.00035 0.00004 -0.00039 0.00107 0.00068 0.00033 D60 -3.14042 0.00001 0.00010 -0.00026 -0.00016 -3.14058 D61 3.13941 0.00001 -0.00076 0.00152 0.00077 3.14017 D62 -0.00066 -0.00002 -0.00027 0.00019 -0.00008 -0.00074 D63 -0.00118 -0.00002 0.00028 -0.00053 -0.00024 -0.00143 D64 -3.14083 -0.00003 0.00051 -0.00118 -0.00067 -3.14150 D65 3.13888 0.00001 -0.00020 0.00081 0.00060 3.13949 D66 -0.00076 -0.00000 0.00002 0.00015 0.00018 -0.00059 D67 0.00013 0.00001 0.00031 -0.00027 0.00004 0.00016 D68 -3.13968 -0.00002 0.00015 -0.00081 -0.00066 -3.14034 D69 3.13977 0.00001 0.00008 0.00039 0.00047 3.14024 D70 -0.00004 -0.00001 -0.00008 -0.00015 -0.00023 -0.00027 D71 0.00246 -0.00001 -0.00079 0.00050 -0.00028 0.00217 D72 -3.13846 -0.00003 -0.00009 -0.00127 -0.00136 -3.13982 D73 -3.14092 0.00001 -0.00063 0.00104 0.00041 -3.14050 D74 0.00135 -0.00001 0.00007 -0.00073 -0.00066 0.00069 Item Value Threshold Converged? Maximum Force 0.004117 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.439122 0.001800 NO RMS Displacement 0.116088 0.001200 NO Predicted change in Energy=-2.429068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295202 0.048572 -0.349962 2 6 0 0.099047 -0.066708 1.122361 3 6 0 1.110472 -0.075290 1.998898 4 6 0 2.483984 0.096626 1.557636 5 6 0 2.723531 0.303208 0.139051 6 6 0 1.713865 0.294883 -0.739353 7 1 0 1.914058 0.439287 -1.793996 8 1 0 3.733506 0.437395 -0.215459 9 7 0 3.479104 0.078636 2.413842 10 6 0 3.301558 -0.248855 3.839224 11 1 0 3.090347 0.658797 4.406502 12 1 0 2.503604 -0.970432 3.976566 13 1 0 4.228854 -0.686041 4.198287 14 6 0 4.866771 0.390452 2.023264 15 1 0 4.893675 1.212833 1.315362 16 1 0 5.407262 0.685807 2.917167 17 1 0 5.342428 -0.492128 1.593685 18 1 0 0.898518 -0.168578 3.052408 19 1 0 -0.920981 -0.158371 1.475426 20 1 0 -0.019209 -0.900894 -0.812287 21 7 0 -0.569403 1.136665 -0.887740 22 7 0 -1.379769 0.725765 -1.731622 23 6 0 -2.253067 1.707952 -2.290244 24 6 0 -2.222119 3.070116 -1.970556 25 6 0 -3.120872 3.931137 -2.580031 26 6 0 -4.049303 3.445186 -3.504271 27 6 0 -4.076823 2.090998 -3.820993 28 6 0 -3.177009 1.221225 -3.214507 29 1 0 -3.178898 0.163372 -3.446839 30 1 0 -4.794684 1.712405 -4.537815 31 1 0 -4.747699 4.126041 -3.975472 32 1 0 -3.101824 4.986772 -2.337928 33 1 0 -1.499469 3.438129 -1.255141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489799 0.000000 3 C 2.489408 1.338421 0.000000 4 C 2.903792 2.429829 1.452861 0.000000 5 C 2.490132 2.826952 2.490834 1.453424 0.000000 6 C 1.491610 2.490856 2.828274 2.430750 1.338315 7 H 2.204220 3.472094 3.911085 3.416967 2.100103 8 H 3.462833 3.905532 3.470812 2.195744 1.078764 9 N 4.216248 3.621303 2.409624 1.312888 2.407488 10 C 5.164874 4.203642 2.866668 2.448149 3.785522 11 H 5.550601 4.501091 3.202397 2.966438 4.297923 12 H 4.963291 3.839935 2.579392 2.643903 4.049328 13 H 6.058040 5.186541 3.864536 3.260396 4.440948 14 C 5.162202 4.873584 3.785141 2.445571 2.855057 15 H 5.027402 4.966179 4.054518 2.666688 2.630713 16 H 6.100276 5.653739 4.459249 3.277349 3.881588 17 H 5.435495 5.281683 4.271698 2.918670 3.099539 18 H 3.462264 2.091558 1.078661 2.195081 3.470001 19 H 2.203172 1.083288 2.099458 3.415489 3.909146 20 H 1.101855 2.110146 3.140154 3.588531 3.142854 21 N 1.490199 2.436276 3.552956 4.047804 3.548572 22 N 2.274445 3.310609 4.556289 5.113083 4.529353 23 C 3.607202 4.508628 5.734988 6.312068 5.713257 24 C 4.253581 4.979318 6.062698 6.590689 6.046955 25 C 5.631792 6.329167 7.410960 7.952243 7.396778 26 C 6.353060 7.137782 8.324777 8.917376 8.307653 27 C 5.944255 6.821315 8.091476 8.715008 8.069880 28 C 4.651557 5.585673 6.873357 7.488986 6.848757 29 H 4.655448 5.628095 6.936260 7.557609 6.907737 30 H 6.798043 7.690997 8.988623 9.630382 8.965627 31 H 7.429733 8.188895 9.362823 9.957345 9.346798 32 H 6.314872 6.910632 7.885174 8.383924 7.874385 33 H 3.940722 4.526771 5.453869 5.911451 5.441069 6 7 8 9 10 6 C 0.000000 7 H 1.083144 0.000000 8 H 2.091345 2.408770 0.000000 9 N 3.620147 4.503924 2.665830 0.000000 10 C 4.876452 5.842248 4.134970 1.473257 0.000000 11 H 5.339191 6.314904 4.671745 2.111496 1.090984 12 H 4.946170 5.969444 4.589958 2.119965 1.084559 13 H 5.627403 6.521664 4.581336 2.081130 1.086249 14 C 4.193089 4.826217 2.509656 1.474924 2.481192 15 H 3.895597 4.375454 2.071403 2.119923 3.322837 16 H 5.211923 5.870120 3.560409 2.083216 2.481486 17 H 4.385079 4.908934 2.593385 2.114334 3.044138 18 H 3.906026 4.988833 4.368445 2.669888 2.529847 19 H 3.471757 4.368496 4.987813 4.505279 4.839996 20 H 2.106834 2.548991 4.028659 4.858558 5.752322 21 N 2.438018 2.734084 4.410892 5.330129 6.264839 22 N 3.277321 3.306850 5.341113 6.419680 7.341597 23 C 4.487603 4.384142 6.462051 7.592159 8.500196 24 C 4.970890 4.905139 6.743964 7.789469 8.676412 25 C 6.323380 6.177490 8.048598 9.129086 9.996339 26 C 7.126240 6.893631 8.968568 10.150598 11.027603 27 C 6.801075 6.536630 8.759882 10.000740 10.890104 28 C 5.559240 5.343055 7.573896 8.791340 9.689587 29 H 5.593471 5.361550 7.635328 8.870386 9.759762 30 H 7.668044 7.359116 9.645644 10.929332 11.813994 31 H 8.179368 7.920228 9.983720 11.175201 12.041584 32 H 6.910870 6.792242 8.480768 9.485658 10.323386 33 H 4.524551 4.575542 6.121223 7.038027 7.911781 11 12 13 14 15 11 H 0.000000 12 H 1.784236 0.000000 13 H 1.774300 1.762535 0.000000 14 C 2.984546 3.354393 2.509283 0.000000 15 H 3.621339 4.190596 3.515532 1.085430 0.000000 16 H 2.754442 3.506663 2.216277 1.085554 1.762755 17 H 3.782650 3.737087 2.839296 1.090749 1.784862 18 H 2.705962 2.018251 3.559768 4.137473 4.570219 19 H 5.034850 4.317745 5.849206 5.839469 5.976290 20 H 6.271981 5.413182 6.572523 5.794888 5.755968 21 N 6.453769 6.127374 7.225871 6.211503 5.891069 22 N 7.593615 7.109225 8.283337 7.295949 6.991241 23 C 8.631293 8.310991 9.478795 8.428182 8.020066 24 C 8.643126 8.603879 9.683925 8.566420 8.054892 25 C 9.904499 9.932224 11.012830 9.875689 9.316450 26 C 11.014486 10.881231 12.038452 10.926181 10.401400 27 C 11.005054 10.652526 11.874556 10.818276 10.374159 28 C 9.883110 9.422540 10.650540 9.634668 9.255038 29 H 10.061006 9.417180 10.679151 9.731721 9.431138 30 H 11.970155 11.530711 12.786566 11.753256 11.330206 31 H 11.988088 11.907575 13.059288 11.932205 11.376986 32 H 10.127274 10.333534 11.342035 10.180602 9.566460 33 H 7.800340 7.926586 8.919773 7.782371 7.240976 16 17 18 19 20 16 H 0.000000 17 H 1.772946 0.000000 18 H 4.590974 4.688378 0.000000 19 H 6.545068 6.273409 2.407810 0.000000 20 H 6.772964 5.890920 4.039107 2.568690 0.000000 21 N 7.099375 6.615148 4.402638 2.717587 2.111884 22 N 8.226581 7.597951 5.373769 3.358176 2.311346 23 C 9.318935 8.810039 6.480570 4.408842 3.739058 24 C 9.369217 9.089321 6.742231 4.898049 4.686504 25 C 10.652720 10.421738 8.042856 6.165252 6.007808 26 C 11.759068 11.388424 8.973866 6.897058 6.509751 27 C 11.718586 11.167523 8.780852 6.562855 5.870943 28 C 10.562851 9.931520 7.603664 5.384090 4.499528 29 H 10.700265 9.922175 7.679566 5.424980 4.249372 30 H 12.677159 12.050572 9.672752 7.393541 6.596518 31 H 12.746252 12.415863 9.985721 7.919107 7.591735 32 H 10.886637 10.806540 8.463810 6.765371 6.818703 33 H 8.525631 8.388938 6.108491 4.552522 4.605911 21 22 23 24 25 21 N 0.000000 22 N 1.240027 0.000000 23 C 2.264533 1.428075 0.000000 24 C 2.764451 2.502524 1.399518 0.000000 25 C 4.145228 3.745083 2.404083 1.385848 0.000000 26 C 4.928002 4.202850 2.778185 2.414863 1.397266 27 C 4.670837 3.674702 2.411639 2.796913 2.416597 28 C 3.495798 2.382121 1.394573 2.424382 2.783763 29 H 3.782294 2.548553 2.140234 3.397646 3.866623 30 H 5.613156 4.528777 3.392847 3.879728 3.399608 31 H 5.994049 5.285802 3.861391 3.393114 2.152164 32 H 4.831099 4.635651 3.387230 2.140657 1.083209 33 H 2.509332 2.756498 2.152409 1.081422 2.151125 26 27 28 29 30 26 C 0.000000 27 C 1.391006 0.000000 28 C 2.406421 1.390682 0.000000 29 H 3.395763 2.159167 1.083067 0.000000 30 H 2.150892 1.082815 2.146922 2.490079 0.000000 31 H 1.083214 2.148334 3.388819 4.294571 2.478725 32 H 2.152803 3.396412 3.866961 4.949829 4.292640 33 H 3.400042 3.878288 3.401165 4.283463 4.961100 31 32 33 31 H 0.000000 32 H 2.476149 0.000000 33 H 4.292368 2.477551 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.443340 -0.539374 -0.728148 2 6 0 1.212308 -1.374250 0.236825 3 6 0 2.496440 -1.150045 0.540321 4 6 0 3.209668 -0.014295 -0.018410 5 6 0 2.479274 0.884480 -0.896574 6 6 0 1.200170 0.650844 -1.213421 7 1 0 0.676307 1.326242 -1.878709 8 1 0 2.983497 1.737865 -1.322280 9 7 0 4.472108 0.202606 0.269471 10 6 0 5.287473 -0.742523 1.052030 11 1 0 5.210356 -0.509576 2.115060 12 1 0 4.979375 -1.766300 0.869753 13 1 0 6.320916 -0.630925 0.736629 14 6 0 5.186338 1.418420 -0.163047 15 1 0 4.547110 2.291884 -0.081761 16 1 0 6.041963 1.553978 0.491138 17 1 0 5.536554 1.302082 -1.189472 18 1 0 2.996227 -1.797877 1.243199 19 1 0 0.687555 -2.204647 0.693539 20 1 0 0.202350 -1.163173 -1.603867 21 7 0 -0.836330 -0.100353 -0.103330 22 7 0 -1.830726 -0.497803 -0.728534 23 6 0 -3.099136 -0.125781 -0.188039 24 6 0 -3.273487 0.664743 0.953593 25 6 0 -4.556801 0.962476 1.383751 26 6 0 -5.666201 0.478472 0.685666 27 6 0 -5.489787 -0.305938 -0.449444 28 6 0 -4.204972 -0.607584 -0.887914 29 1 0 -4.043460 -1.215055 -1.769916 30 1 0 -6.348077 -0.681123 -0.992643 31 1 0 -6.665352 0.716663 1.029635 32 1 0 -4.698992 1.574580 2.266051 33 1 0 -2.409438 1.036356 1.487258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7313592 0.1566053 0.1561698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.2129752828 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.05D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997941 -0.064136 -0.000456 -0.000747 Ang= -7.36 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19020972. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 681. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2518 2474. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2510. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1292 486. Error on total polarization charges = 0.01657 SCF Done: E(RB3LYP) = -707.345119828 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000718215 0.000406981 -0.000892864 2 6 -0.000259938 0.000011990 -0.000187469 3 6 0.000520925 0.000236578 0.000091356 4 6 -0.001069119 -0.000114979 -0.001271949 5 6 0.000400613 0.000143557 0.000754091 6 6 -0.000856833 -0.000377639 0.000229930 7 1 0.000062951 -0.000036463 -0.000104803 8 1 0.000026011 -0.000003862 -0.000028328 9 7 0.000877330 0.000089464 0.000776619 10 6 0.000086108 0.000047198 -0.000239791 11 1 0.000062106 0.000026962 0.000084421 12 1 0.000095004 -0.000016289 0.000017955 13 1 0.000069725 -0.000094051 0.000113482 14 6 -0.000443648 -0.000163472 -0.000012084 15 1 0.000056516 0.000096723 -0.000060074 16 1 0.000053484 0.000090039 0.000109833 17 1 0.000109726 -0.000048196 0.000027909 18 1 -0.000210164 -0.000043264 -0.000015130 19 1 -0.000020879 -0.000086286 -0.000015858 20 1 -0.000137920 -0.000164214 -0.000081357 21 7 0.000314660 0.000350536 0.000913554 22 7 -0.001539539 0.000463913 -0.000261612 23 6 0.001191278 -0.000784310 0.000029306 24 6 -0.000039978 0.000357885 0.000052584 25 6 0.000109243 -0.000083388 0.000135669 26 6 0.000092138 -0.000145661 0.000016221 27 6 0.000048505 -0.000029247 0.000070514 28 6 -0.000261025 -0.000178259 -0.000304950 29 1 0.000055660 0.000038643 0.000086045 30 1 -0.000011683 0.000052463 0.000005743 31 1 -0.000016095 0.000012733 -0.000003891 32 1 -0.000054554 -0.000001555 -0.000043239 33 1 -0.000028820 -0.000054532 0.000008168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539539 RMS 0.000381911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264653 RMS 0.000215231 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.01D-04 DEPred=-2.43D-04 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 7.1352D-01 8.4816D-01 Trust test= 8.26D-01 RLast= 2.83D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00165 0.00692 0.00724 0.01065 0.01277 Eigenvalues --- 0.01481 0.01584 0.01603 0.01809 0.01979 Eigenvalues --- 0.01995 0.02066 0.02110 0.02157 0.02179 Eigenvalues --- 0.02184 0.02205 0.02207 0.02227 0.02235 Eigenvalues --- 0.02244 0.02294 0.02750 0.05169 0.06685 Eigenvalues --- 0.07242 0.07269 0.07336 0.07662 0.07694 Eigenvalues --- 0.08077 0.15507 0.15942 0.15989 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16071 Eigenvalues --- 0.16251 0.17047 0.20797 0.21884 0.21997 Eigenvalues --- 0.22008 0.23013 0.23550 0.24680 0.24978 Eigenvalues --- 0.25000 0.25017 0.25711 0.27449 0.29400 Eigenvalues --- 0.32719 0.33334 0.33569 0.34531 0.34571 Eigenvalues --- 0.35034 0.35157 0.35203 0.35266 0.35455 Eigenvalues --- 0.35517 0.35533 0.35607 0.35632 0.35656 Eigenvalues --- 0.35683 0.35807 0.36031 0.36088 0.36315 Eigenvalues --- 0.37379 0.37912 0.40808 0.42019 0.42707 Eigenvalues --- 0.46041 0.46158 0.47154 0.48458 0.52938 Eigenvalues --- 0.56978 0.60165 0.86873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.46483326D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78755 0.20754 -0.20909 -0.04990 0.26390 Iteration 1 RMS(Cart)= 0.05215344 RMS(Int)= 0.00073525 Iteration 2 RMS(Cart)= 0.00146936 RMS(Int)= 0.00001348 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81531 -0.00007 -0.00199 0.00073 -0.00127 2.81404 R2 2.81873 -0.00053 -0.00305 0.00024 -0.00281 2.81592 R3 2.08220 0.00022 0.00053 -0.00019 0.00034 2.08254 R4 2.81607 -0.00017 0.00569 -0.00097 0.00473 2.82080 R5 2.52925 0.00028 0.00157 -0.00082 0.00074 2.52999 R6 2.04712 0.00002 0.00042 -0.00026 0.00016 2.04728 R7 2.74551 -0.00008 -0.00062 -0.00004 -0.00065 2.74486 R8 2.03837 0.00003 0.00044 -0.00023 0.00022 2.03859 R9 2.74657 -0.00049 -0.00163 -0.00046 -0.00209 2.74448 R10 2.48100 0.00126 0.00366 -0.00088 0.00277 2.48377 R11 2.52905 0.00043 0.00237 -0.00108 0.00130 2.53034 R12 2.03857 0.00003 0.00043 -0.00025 0.00017 2.03874 R13 2.04685 0.00011 0.00039 -0.00013 0.00026 2.04711 R14 2.78405 -0.00005 0.00105 -0.00155 -0.00051 2.78354 R15 2.78720 -0.00023 0.00091 -0.00176 -0.00085 2.78636 R16 2.06166 0.00005 0.00064 -0.00035 0.00029 2.06195 R17 2.04952 -0.00006 0.00057 -0.00043 0.00015 2.04967 R18 2.05271 0.00013 0.00044 -0.00002 0.00042 2.05314 R19 2.05117 0.00011 0.00059 -0.00006 0.00052 2.05169 R20 2.05140 0.00014 0.00051 -0.00008 0.00042 2.05182 R21 2.06122 0.00008 0.00065 -0.00032 0.00033 2.06155 R22 2.34331 0.00055 0.00023 0.00002 0.00025 2.34356 R23 2.69867 -0.00124 -0.00413 -0.00046 -0.00460 2.69407 R24 2.64471 0.00018 0.00060 0.00012 0.00071 2.64542 R25 2.63536 0.00021 0.00062 0.00012 0.00074 2.63610 R26 2.61887 -0.00017 -0.00120 0.00060 -0.00061 2.61827 R27 2.04359 -0.00003 0.00010 -0.00014 -0.00005 2.04355 R28 2.64045 0.00002 0.00025 -0.00012 0.00013 2.64058 R29 2.04697 -0.00001 -0.00010 0.00005 -0.00005 2.04692 R30 2.62862 -0.00006 -0.00021 0.00002 -0.00019 2.62843 R31 2.04698 0.00002 -0.00004 0.00011 0.00007 2.04704 R32 2.62801 -0.00014 -0.00106 0.00065 -0.00041 2.62760 R33 2.04622 -0.00001 -0.00011 0.00005 -0.00006 2.04616 R34 2.04670 -0.00006 -0.00005 -0.00015 -0.00020 2.04650 A1 1.97795 -0.00009 -0.00005 0.00049 0.00050 1.97845 A2 1.88643 -0.00000 -0.00033 -0.00103 -0.00136 1.88507 A3 1.91426 -0.00018 0.00147 -0.00146 0.00010 1.91436 A4 1.87984 0.00004 -0.00148 0.00188 0.00037 1.88021 A5 1.91457 0.00022 0.00359 0.00068 0.00431 1.91888 A6 1.88831 0.00001 -0.00368 -0.00058 -0.00429 1.88402 A7 2.15103 0.00001 0.00039 -0.00048 -0.00010 2.15093 A8 2.04050 -0.00002 -0.00076 0.00066 -0.00009 2.04041 A9 2.09159 0.00001 0.00041 -0.00022 0.00020 2.09179 A10 2.11151 -0.00002 0.00001 -0.00047 -0.00045 2.11106 A11 2.08484 -0.00021 -0.00026 -0.00059 -0.00085 2.08399 A12 2.08591 0.00023 0.00011 0.00120 0.00132 2.08724 A13 2.05904 -0.00001 -0.00041 0.00099 0.00060 2.05963 A14 2.11399 0.00034 0.00003 0.00052 0.00054 2.11452 A15 2.11011 -0.00033 0.00039 -0.00154 -0.00116 2.10895 A16 2.11226 -0.00003 -0.00031 -0.00033 -0.00063 2.11163 A17 2.08603 0.00003 0.00015 0.00040 0.00054 2.08656 A18 2.08450 -0.00000 0.00019 -0.00011 0.00007 2.08456 A19 2.14984 0.00015 0.00083 -0.00033 0.00052 2.15036 A20 2.03979 -0.00004 -0.00179 0.00099 -0.00078 2.03901 A21 2.09302 -0.00011 0.00107 -0.00073 0.00037 2.09339 A22 2.14440 0.00048 -0.00010 0.00104 0.00094 2.14534 A23 2.13830 -0.00017 -0.00043 -0.00062 -0.00105 2.13725 A24 2.00048 -0.00032 0.00053 -0.00042 0.00011 2.00059 A25 1.91927 0.00007 0.00256 -0.00135 0.00122 1.92049 A26 1.93808 0.00002 0.00014 -0.00033 -0.00018 1.93789 A27 1.88221 0.00008 0.00154 -0.00101 0.00054 1.88274 A28 1.92328 0.00000 -0.00114 0.00110 -0.00003 1.92325 A29 1.90523 -0.00008 -0.00127 0.00067 -0.00059 1.90463 A30 1.89489 -0.00010 -0.00190 0.00092 -0.00098 1.89391 A31 1.93500 0.00007 0.00020 0.00016 0.00037 1.93537 A32 1.88378 -0.00005 0.00155 -0.00159 -0.00004 1.88374 A33 1.92145 0.00010 0.00227 -0.00118 0.00110 1.92255 A34 1.89501 -0.00005 -0.00170 0.00102 -0.00068 1.89432 A35 1.92345 -0.00003 -0.00127 0.00098 -0.00029 1.92316 A36 1.90428 -0.00004 -0.00109 0.00060 -0.00048 1.90380 A37 1.96362 -0.00070 -0.00414 -0.00008 -0.00421 1.95941 A38 2.02410 0.00038 0.00411 -0.00198 0.00213 2.02623 A39 2.17309 0.00005 -0.00047 0.00020 -0.00028 2.17282 A40 2.00905 -0.00014 -0.00099 0.00064 -0.00034 2.00871 A41 2.10104 0.00010 0.00146 -0.00084 0.00062 2.10166 A42 2.08279 -0.00011 -0.00110 0.00057 -0.00053 2.08225 A43 2.09107 0.00001 0.00062 -0.00074 -0.00012 2.09095 A44 2.10933 0.00010 0.00048 0.00017 0.00066 2.10999 A45 2.10104 -0.00001 -0.00023 0.00008 -0.00015 2.10089 A46 2.08953 0.00007 0.00026 0.00041 0.00067 2.09020 A47 2.09262 -0.00007 -0.00003 -0.00049 -0.00052 2.09210 A48 2.09710 0.00015 0.00119 -0.00041 0.00077 2.09787 A49 2.09156 -0.00008 -0.00058 0.00014 -0.00044 2.09112 A50 2.09452 -0.00007 -0.00060 0.00027 -0.00033 2.09419 A51 2.09068 -0.00002 -0.00042 0.00023 -0.00020 2.09048 A52 2.09929 -0.00004 0.00018 -0.00052 -0.00034 2.09895 A53 2.09322 0.00007 0.00024 0.00030 0.00054 2.09376 A54 2.09373 -0.00010 -0.00089 0.00037 -0.00052 2.09321 A55 2.07626 -0.00004 0.00010 -0.00072 -0.00062 2.07565 A56 2.11319 0.00014 0.00079 0.00034 0.00113 2.11432 D1 -0.10424 0.00006 0.00532 -0.00050 0.00481 -0.09943 D2 3.04997 0.00007 0.00062 0.00294 0.00355 3.05351 D3 1.97780 0.00005 0.00320 0.00145 0.00465 1.98245 D4 -1.15118 0.00006 -0.00150 0.00490 0.00339 -1.14779 D5 -2.25028 -0.00003 -0.00058 -0.00065 -0.00122 -2.25150 D6 0.90392 -0.00003 -0.00528 0.00280 -0.00248 0.90144 D7 0.08887 -0.00006 -0.00787 0.00127 -0.00658 0.08229 D8 -3.08808 -0.00001 -0.00173 -0.00090 -0.00259 -3.09067 D9 -1.99695 -0.00003 -0.00642 0.00099 -0.00543 -2.00238 D10 1.10929 0.00002 -0.00028 -0.00118 -0.00144 1.10785 D11 2.23474 -0.00019 -0.00307 0.00024 -0.00287 2.23187 D12 -0.94220 -0.00014 0.00306 -0.00193 0.00112 -0.94108 D13 -2.09045 0.00008 -0.07165 0.00061 -0.07109 -2.16153 D14 2.00968 0.00016 -0.07535 0.00052 -0.07477 1.93491 D15 -0.03652 -0.00002 -0.07333 -0.00178 -0.07513 -0.11165 D16 0.05392 -0.00003 -0.00022 -0.00141 -0.00164 0.05227 D17 -3.13418 -0.00000 -0.00313 0.00218 -0.00097 -3.13515 D18 -3.10064 -0.00004 0.00461 -0.00495 -0.00035 -3.10099 D19 -0.00555 -0.00001 0.00169 -0.00136 0.00033 -0.00523 D20 0.01978 0.00001 -0.00294 0.00257 -0.00038 0.01940 D21 -3.13257 -0.00003 -0.00249 -0.00013 -0.00263 -3.13520 D22 -3.07528 -0.00001 -0.00001 -0.00097 -0.00100 -3.07628 D23 0.05555 -0.00005 0.00044 -0.00368 -0.00325 0.05231 D24 -0.03471 -0.00002 0.00046 -0.00184 -0.00138 -0.03608 D25 3.13757 -0.00000 -0.00039 -0.00020 -0.00058 3.13700 D26 3.11762 0.00002 0.00001 0.00085 0.00085 3.11847 D27 0.00672 0.00003 -0.00084 0.00249 0.00165 0.00837 D28 0.11165 0.00008 0.00111 0.00271 0.00382 0.11547 D29 -3.02616 0.00007 0.00078 0.00190 0.00267 -3.02349 D30 -3.04102 0.00004 0.00157 -0.00006 0.00152 -3.03949 D31 0.10435 0.00003 0.00124 -0.00088 0.00037 0.10472 D32 -0.02402 0.00005 0.00524 -0.00009 0.00514 -0.01889 D33 -3.12923 -0.00001 -0.00108 0.00210 0.00105 -3.12818 D34 3.08691 0.00003 0.00608 -0.00173 0.00434 3.09125 D35 -0.01829 -0.00002 -0.00024 0.00047 0.00025 -0.01804 D36 -1.56530 -0.00004 0.00121 -0.00125 -0.00004 -1.56534 D37 0.56804 0.00002 0.00163 -0.00100 0.00063 0.56866 D38 2.64209 -0.00003 0.00034 -0.00068 -0.00034 2.64175 D39 1.57279 -0.00003 0.00152 -0.00049 0.00103 1.57382 D40 -2.57706 0.00003 0.00194 -0.00024 0.00170 -2.57537 D41 -0.50301 -0.00002 0.00065 0.00008 0.00073 -0.50227 D42 0.68861 0.00001 0.00330 -0.00417 -0.00087 0.68774 D43 2.76200 -0.00004 0.00230 -0.00381 -0.00151 2.76049 D44 -1.44435 -0.00006 0.00322 -0.00472 -0.00149 -1.44584 D45 -2.44949 0.00000 0.00299 -0.00493 -0.00194 -2.45142 D46 -0.37610 -0.00005 0.00199 -0.00457 -0.00258 -0.37868 D47 1.70073 -0.00007 0.00292 -0.00548 -0.00256 1.69817 D48 3.13464 0.00110 0.00561 0.00148 0.00709 -3.14146 D49 0.02768 -0.00009 -0.00151 -0.00312 -0.00464 0.02304 D50 -3.11725 -0.00004 -0.00014 -0.00288 -0.00301 -3.12026 D51 3.14011 0.00004 0.00111 0.00006 0.00117 3.14128 D52 0.00025 0.00002 0.00068 -0.00009 0.00058 0.00084 D53 0.00202 -0.00001 -0.00034 -0.00020 -0.00054 0.00148 D54 -3.13784 -0.00003 -0.00077 -0.00035 -0.00112 -3.13896 D55 3.14149 -0.00004 -0.00102 0.00023 -0.00079 3.14071 D56 0.00029 -0.00002 -0.00005 -0.00032 -0.00037 -0.00008 D57 -0.00328 0.00001 0.00030 0.00046 0.00076 -0.00252 D58 3.13870 0.00003 0.00127 -0.00009 0.00118 3.13988 D59 0.00033 -0.00000 0.00013 -0.00019 -0.00006 0.00027 D60 -3.14058 -0.00001 -0.00029 0.00012 -0.00017 -3.14076 D61 3.14017 0.00002 0.00057 -0.00004 0.00053 3.14070 D62 -0.00074 0.00002 0.00014 0.00027 0.00041 -0.00033 D63 -0.00143 0.00001 0.00012 0.00032 0.00044 -0.00099 D64 -3.14150 -0.00000 -0.00032 0.00026 -0.00005 -3.14155 D65 3.13949 0.00002 0.00054 0.00001 0.00055 3.14004 D66 -0.00059 -0.00000 0.00011 -0.00004 0.00006 -0.00052 D67 0.00016 -0.00001 -0.00016 -0.00006 -0.00021 -0.00005 D68 -3.14034 -0.00002 -0.00060 0.00005 -0.00055 -3.14089 D69 3.14024 0.00001 0.00028 -0.00000 0.00028 3.14051 D70 -0.00027 0.00000 -0.00017 0.00010 -0.00006 -0.00033 D71 0.00217 -0.00000 -0.00005 -0.00033 -0.00038 0.00179 D72 -3.13982 -0.00002 -0.00105 0.00023 -0.00081 -3.14063 D73 -3.14050 0.00000 0.00039 -0.00043 -0.00004 -3.14055 D74 0.00069 -0.00001 -0.00060 0.00013 -0.00048 0.00021 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.198523 0.001800 NO RMS Displacement 0.052375 0.001200 NO Predicted change in Energy=-1.235793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259637 0.047917 -0.307365 2 6 0 0.086234 -0.058040 1.167830 3 6 0 1.111706 -0.067152 2.028498 4 6 0 2.478544 0.092910 1.563810 5 6 0 2.696872 0.287631 0.141261 6 6 0 1.672602 0.277709 -0.721116 7 1 0 1.856164 0.412250 -1.780221 8 1 0 3.701803 0.413450 -0.230511 9 7 0 3.488749 0.077441 2.404511 10 6 0 3.335211 -0.240012 3.834667 11 1 0 3.136362 0.671410 4.400661 12 1 0 2.538123 -0.958910 3.990463 13 1 0 4.267273 -0.677914 4.180967 14 6 0 4.869994 0.381235 1.987437 15 1 0 4.887636 1.197762 1.272082 16 1 0 5.426787 0.682920 2.869413 17 1 0 5.336573 -0.506185 1.557430 18 1 0 0.915070 -0.152553 3.085757 19 1 0 -0.928743 -0.141044 1.537466 20 1 0 -0.071953 -0.901340 -0.758404 21 7 0 -0.610280 1.138293 -0.838854 22 7 0 -1.378728 0.736372 -1.725388 23 6 0 -2.248612 1.713674 -2.291638 24 6 0 -2.262870 3.066292 -1.931180 25 6 0 -3.155541 3.924398 -2.552856 26 6 0 -4.032828 3.445188 -3.529209 27 6 0 -4.015860 2.100919 -3.885966 28 6 0 -3.122121 1.233613 -3.267574 29 1 0 -3.089368 0.183160 -3.528878 30 1 0 -4.694775 1.728642 -4.642868 31 1 0 -4.726982 4.124105 -4.009470 32 1 0 -3.172348 4.972563 -2.280184 33 1 0 -1.579677 3.428260 -1.175107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489126 0.000000 3 C 2.489080 1.338815 0.000000 4 C 2.902907 2.429554 1.452515 0.000000 5 C 2.489748 2.826441 2.490038 1.452319 0.000000 6 C 1.490123 2.489460 2.827351 2.429935 1.339001 7 H 2.202486 3.470567 3.910293 3.416414 2.101051 8 H 3.462373 3.905125 3.470260 2.195153 1.078856 9 N 4.216908 3.622823 2.410939 1.314356 2.406980 10 C 5.167057 4.207253 2.869860 2.449797 3.785120 11 H 5.552458 4.504061 3.204974 2.969024 4.299177 12 H 4.967547 3.845852 2.584415 2.645471 4.049126 13 H 6.060784 5.190793 3.868301 3.262397 4.440458 14 C 5.160679 4.873302 3.785163 2.445736 2.852996 15 H 5.023463 4.964008 4.053372 2.666370 2.628030 16 H 6.098737 5.653841 4.459783 3.277933 3.879627 17 H 5.436890 5.283813 4.273658 2.920151 3.098984 18 H 3.461655 2.091493 1.078775 2.195683 3.469674 19 H 2.202579 1.083374 2.100002 3.415412 3.908739 20 H 1.102034 2.108686 3.140660 3.589742 3.144748 21 N 1.492700 2.437853 3.555284 4.050488 3.552676 22 N 2.273543 3.338850 4.575978 5.109933 4.505138 23 C 3.606022 4.534137 5.755576 6.311684 5.693014 24 C 4.255632 4.988347 6.073326 6.598255 6.051034 25 C 5.633185 6.341327 7.425003 7.960537 7.398316 26 C 6.351927 7.162503 8.348106 8.920458 8.290439 27 C 5.941471 6.857780 8.122399 8.712603 8.035381 28 C 4.648118 5.624476 6.904033 7.484045 6.809972 29 H 4.648900 5.674654 6.971091 7.546209 6.852840 30 H 6.794676 7.733983 9.024812 9.625746 8.921931 31 H 7.428812 8.213515 9.386905 9.961505 9.330633 32 H 6.318439 6.914777 7.894086 8.397612 7.890484 33 H 3.944967 4.518728 5.452022 5.924136 5.466741 6 7 8 9 10 6 C 0.000000 7 H 1.083282 0.000000 8 H 2.092074 2.409977 0.000000 9 N 3.620504 4.504378 2.664890 0.000000 10 C 4.877239 5.842944 4.133652 1.472988 0.000000 11 H 5.341366 6.317387 4.672689 2.112247 1.091137 12 H 4.947457 5.970422 4.588479 2.119659 1.084636 13 H 5.628140 6.522092 4.579517 2.081456 1.086473 14 C 4.191694 4.824872 2.506991 1.474476 2.480678 15 H 3.893043 4.373032 2.068607 2.120001 3.323261 16 H 5.210567 5.868707 3.557769 2.082962 2.481574 17 H 4.385311 4.908838 2.591320 2.114857 3.043371 18 H 3.905287 4.988227 4.368509 2.672230 2.534876 19 H 3.470381 4.366794 4.987501 4.507077 4.844402 20 H 2.105949 2.547011 4.030952 4.862165 5.756945 21 N 2.442543 2.738002 4.414695 5.333560 6.269643 22 N 3.244927 3.251552 5.305726 6.417367 7.354506 23 C 4.461440 4.336408 6.430105 7.592653 8.516312 24 C 4.972765 4.902363 6.745900 7.798242 8.689945 25 C 6.321754 6.168414 8.046316 9.138991 10.013621 26 C 7.104240 6.851123 8.938532 10.155042 11.049676 27 C 6.760101 6.462695 8.704724 9.999187 10.914503 28 C 5.512492 5.260245 7.514144 8.787087 9.711361 29 H 5.528908 5.250578 7.553295 8.859340 9.781415 30 H 7.617666 7.269280 9.576071 10.925296 11.841658 31 H 8.158597 7.879418 9.954592 11.180916 12.065444 32 H 6.924297 6.806787 8.499448 9.501516 10.339761 33 H 4.550758 4.611668 6.154297 7.051993 7.918976 11 12 13 14 15 11 H 0.000000 12 H 1.784403 0.000000 13 H 1.774233 1.762161 0.000000 14 C 2.985520 3.353464 2.509312 0.000000 15 H 3.623813 4.190590 3.516337 1.085708 0.000000 16 H 2.755159 3.506671 2.217322 1.085778 1.762729 17 H 3.783070 3.735763 2.838281 1.090925 1.785050 18 H 2.709616 2.025588 3.565495 4.139161 4.571001 19 H 5.038159 4.324958 5.854479 5.839572 5.974371 20 H 6.275570 5.419183 6.578464 5.797196 5.755574 21 N 6.458159 6.134574 7.231026 6.212444 5.889539 22 N 7.610436 7.133488 8.292320 7.277206 6.961683 23 C 8.652809 8.337885 9.490578 8.411921 7.993266 24 C 8.659063 8.620768 9.696402 8.569880 8.054939 25 C 9.925793 9.953870 11.028319 9.878131 9.314365 26 C 11.044182 10.914162 12.055640 10.912443 10.376801 27 C 11.039292 10.693708 11.891494 10.789466 10.329250 28 C 9.913955 9.461745 10.664795 9.602895 9.206844 29 H 10.093348 9.461156 10.691274 9.686094 9.365428 30 H 12.009574 11.578953 12.805073 11.715855 11.273468 31 H 12.020132 11.942266 13.078199 11.919476 11.353377 32 H 10.145611 10.349535 11.358800 10.196673 9.582853 33 H 7.805795 7.930110 8.929447 7.802839 7.265672 16 17 18 19 20 16 H 0.000000 17 H 1.772966 0.000000 18 H 4.593518 4.691537 0.000000 19 H 6.545668 6.275979 2.407693 0.000000 20 H 6.775477 5.896727 4.038870 2.565766 0.000000 21 N 7.099633 6.619029 4.404038 2.717539 2.111012 22 N 8.211583 7.577342 5.403593 3.408601 2.307557 23 C 9.306484 8.790798 6.512147 4.454668 3.731882 24 C 9.373206 9.093104 6.754993 4.909013 4.681626 25 C 10.656666 10.423076 8.061349 6.182004 6.001360 26 C 11.749757 11.369825 9.010172 6.940288 6.500630 27 C 11.696558 11.130838 8.831599 6.631011 5.860854 28 C 10.538013 9.892273 7.654096 5.457930 4.489709 29 H 10.663620 9.866216 7.739614 5.517359 4.237506 30 H 12.648080 12.002754 9.733494 7.474975 6.586073 31 H 12.738124 12.397786 10.023213 7.961571 7.582468 32 H 10.902500 10.823387 8.471548 6.764406 6.814030 33 H 8.543159 8.413152 6.099258 4.530088 4.603511 21 22 23 24 25 21 N 0.000000 22 N 1.240160 0.000000 23 C 2.264017 1.425642 0.000000 24 C 2.764310 2.500517 1.399896 0.000000 25 C 4.144700 3.742363 2.403759 1.385528 0.000000 26 C 4.926825 4.199488 2.777256 2.414541 1.397333 27 C 4.670066 3.672132 2.411433 2.797518 2.417108 28 C 3.495299 2.380127 1.394965 2.425484 2.784289 29 H 3.780792 2.546548 2.140118 3.398262 3.867022 30 H 5.612676 4.526860 3.392967 3.880299 3.399815 31 H 5.992922 5.282478 3.860498 3.392654 2.151984 32 H 4.831486 4.633594 3.387297 2.140753 1.083182 33 H 2.509332 2.754896 2.152655 1.081398 2.151207 26 27 28 29 30 26 C 0.000000 27 C 1.390907 0.000000 28 C 2.406014 1.390467 0.000000 29 H 3.395724 2.159560 1.082961 0.000000 30 H 2.150568 1.082782 2.147028 2.491349 0.000000 31 H 1.083249 2.148075 3.388352 4.294624 2.477998 32 H 2.152525 3.396526 3.867455 4.950202 4.292212 33 H 3.400004 3.878863 3.402062 4.283699 4.961643 31 32 33 31 H 0.000000 32 H 2.475318 0.000000 33 H 4.292242 2.478441 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442993 -0.217476 -0.875194 2 6 0 1.230884 -1.370754 -0.358791 3 6 0 2.515904 -1.277461 0.005142 4 6 0 3.210299 -0.002041 -0.025207 5 6 0 2.462141 1.172165 -0.438402 6 6 0 1.182444 1.075068 -0.820331 7 1 0 0.644095 1.960109 -1.137164 8 1 0 2.952235 2.132885 -0.465876 9 7 0 4.473746 0.092771 0.324425 10 6 0 5.309971 -1.080682 0.630090 11 1 0 5.240789 -1.322687 1.691799 12 1 0 5.014995 -1.935538 0.031220 13 1 0 6.338920 -0.828890 0.388659 14 6 0 5.166335 1.388889 0.444746 15 1 0 4.515489 2.135821 0.888878 16 1 0 6.025500 1.249792 1.093902 17 1 0 5.510116 1.723728 -0.534955 18 1 0 3.029310 -2.155054 0.365697 19 1 0 0.719744 -2.323730 -0.293425 20 1 0 0.196433 -0.418500 -1.930313 21 7 0 -0.837866 -0.103866 -0.117138 22 7 0 -1.828941 -0.132975 -0.862065 23 6 0 -3.098278 -0.029919 -0.221269 24 6 0 -3.279732 0.124838 1.158163 25 6 0 -4.565239 0.214377 1.667223 26 6 0 -5.669362 0.150606 0.813181 27 6 0 -5.486054 -0.002339 -0.557085 28 6 0 -4.199088 -0.091717 -1.075860 29 1 0 -4.030797 -0.210168 -2.139087 30 1 0 -6.340899 -0.051222 -1.219857 31 1 0 -6.670425 0.221605 1.220932 32 1 0 -4.714146 0.335003 2.733318 33 1 0 -2.419241 0.174010 1.811277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7343239 0.1563644 0.1562732 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.1923744956 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.07D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.974968 -0.222345 -0.000128 -0.000783 Ang= -25.69 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19157187. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 2249 749. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1386 207. Error on total polarization charges = 0.01653 SCF Done: E(RB3LYP) = -707.345103233 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000581772 0.000090457 -0.000236755 2 6 -0.000009092 0.000177399 0.000120332 3 6 0.000071089 -0.000101694 0.000070595 4 6 -0.000033499 0.000078104 0.000175378 5 6 -0.000055549 0.000198390 -0.000037993 6 6 -0.000049556 0.000303150 -0.000105715 7 1 0.000087907 -0.000045391 -0.000003539 8 1 -0.000101383 -0.000059660 -0.000164396 9 7 -0.000041953 0.000010580 -0.000104685 10 6 0.000005372 -0.000008566 -0.000147599 11 1 0.000011514 -0.000040345 -0.000009763 12 1 -0.000008907 0.000021278 0.000017490 13 1 0.000019223 -0.000024283 0.000023349 14 6 -0.000054849 0.000021985 0.000063094 15 1 0.000026620 -0.000097916 0.000094032 16 1 -0.000017682 0.000082323 0.000035659 17 1 0.000026138 -0.000032715 0.000008892 18 1 -0.000029961 -0.000042672 0.000022943 19 1 0.000041263 -0.000065430 0.000029852 20 1 0.000157592 -0.000009374 -0.000213474 21 7 0.001200622 -0.000360461 0.000585403 22 7 -0.000970583 -0.000176940 -0.000031400 23 6 0.000474754 -0.000058147 -0.000101839 24 6 -0.000070940 0.000107633 -0.000051259 25 6 -0.000013677 0.000025254 0.000029462 26 6 -0.000014934 0.000009868 -0.000034529 27 6 -0.000019275 -0.000030967 -0.000015146 28 6 -0.000064356 0.000049503 -0.000043568 29 1 0.000043217 -0.000002797 0.000033847 30 1 -0.000010258 0.000026120 -0.000002623 31 1 0.000009066 -0.000004200 0.000012700 32 1 -0.000018118 -0.000003077 -0.000013020 33 1 -0.000008035 -0.000037407 -0.000005726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200622 RMS 0.000201752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977384 RMS 0.000142415 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= 1.66D-05 DEPred=-1.24D-05 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.30D-01 DXMaxT set to 3.57D-01 ITU= -1 1 -1 1 1 0 Eigenvalues --- 0.00186 0.00663 0.00725 0.01062 0.01272 Eigenvalues --- 0.01516 0.01569 0.01603 0.01849 0.01983 Eigenvalues --- 0.02005 0.02067 0.02108 0.02156 0.02180 Eigenvalues --- 0.02185 0.02207 0.02209 0.02227 0.02232 Eigenvalues --- 0.02244 0.02302 0.02764 0.05184 0.06560 Eigenvalues --- 0.06777 0.07274 0.07291 0.07642 0.07665 Eigenvalues --- 0.08052 0.15134 0.15956 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16037 0.16072 Eigenvalues --- 0.16735 0.17374 0.20563 0.21841 0.21999 Eigenvalues --- 0.22035 0.22519 0.23877 0.24273 0.24991 Eigenvalues --- 0.25012 0.25158 0.25444 0.28719 0.29270 Eigenvalues --- 0.32602 0.33318 0.33541 0.34510 0.34571 Eigenvalues --- 0.35048 0.35174 0.35243 0.35270 0.35484 Eigenvalues --- 0.35509 0.35575 0.35609 0.35632 0.35656 Eigenvalues --- 0.35682 0.35810 0.36023 0.36085 0.36544 Eigenvalues --- 0.37648 0.38042 0.39831 0.42029 0.42712 Eigenvalues --- 0.46030 0.46165 0.47157 0.48603 0.52977 Eigenvalues --- 0.57608 0.60831 0.86771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-8.82205851D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.21607 0.59589 0.00000 0.18804 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.06826583 RMS(Int)= 0.00133854 Iteration 2 RMS(Cart)= 0.00245587 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81404 0.00016 0.00063 0.00060 0.00123 2.81527 R2 2.81592 -0.00004 0.00212 -0.00199 0.00013 2.81605 R3 2.08254 0.00005 -0.00066 0.00124 0.00059 2.08313 R4 2.82080 -0.00078 -0.00218 -0.00224 -0.00443 2.81637 R5 2.52999 -0.00002 -0.00115 0.00161 0.00046 2.53045 R6 2.04728 -0.00002 -0.00030 0.00039 0.00009 2.04737 R7 2.74486 -0.00003 0.00054 -0.00055 -0.00001 2.74485 R8 2.03859 0.00003 -0.00042 0.00071 0.00028 2.03887 R9 2.74448 0.00024 0.00170 -0.00161 0.00009 2.74458 R10 2.48377 -0.00004 -0.00292 0.00378 0.00086 2.48463 R11 2.53034 -0.00008 -0.00163 0.00200 0.00036 2.53071 R12 2.03874 -0.00005 -0.00031 0.00040 0.00009 2.03883 R13 2.04711 0.00001 -0.00037 0.00060 0.00023 2.04734 R14 2.78354 -0.00011 -0.00042 0.00087 0.00045 2.78400 R15 2.78636 -0.00008 -0.00028 0.00072 0.00044 2.78680 R16 2.06195 -0.00004 -0.00046 0.00060 0.00014 2.06209 R17 2.04967 -0.00001 -0.00036 0.00040 0.00003 2.04970 R18 2.05314 0.00003 -0.00044 0.00065 0.00022 2.05336 R19 2.05169 -0.00014 -0.00059 0.00060 0.00001 2.05169 R20 2.05182 0.00004 -0.00052 0.00086 0.00034 2.05216 R21 2.06155 0.00004 -0.00050 0.00078 0.00027 2.06182 R22 2.34356 0.00061 -0.00061 0.00157 0.00097 2.34453 R23 2.69407 -0.00006 0.00394 -0.00467 -0.00074 2.69334 R24 2.64542 0.00008 -0.00044 0.00039 -0.00005 2.64537 R25 2.63610 0.00005 -0.00059 0.00072 0.00013 2.63623 R26 2.61827 0.00004 0.00080 -0.00100 -0.00019 2.61807 R27 2.04355 -0.00002 -0.00003 0.00001 -0.00002 2.04353 R28 2.64058 0.00001 -0.00012 0.00010 -0.00002 2.64056 R29 2.04692 -0.00001 0.00008 -0.00012 -0.00005 2.04687 R30 2.62843 -0.00001 0.00017 -0.00022 -0.00005 2.62838 R31 2.04704 -0.00001 -0.00003 0.00001 -0.00001 2.04703 R32 2.62760 0.00002 0.00071 -0.00100 -0.00029 2.62731 R33 2.04616 0.00000 0.00009 -0.00013 -0.00004 2.04612 R34 2.04650 -0.00000 0.00014 -0.00019 -0.00005 2.04645 A1 1.97845 0.00005 0.00048 -0.00176 -0.00127 1.97718 A2 1.88507 0.00006 0.00184 -0.00269 -0.00085 1.88422 A3 1.91436 0.00017 -0.00033 0.00026 -0.00007 1.91428 A4 1.88021 -0.00000 -0.00075 0.00235 0.00160 1.88181 A5 1.91888 -0.00038 -0.00277 0.00020 -0.00257 1.91631 A6 1.88402 0.00012 0.00167 0.00181 0.00348 1.88750 A7 2.15093 -0.00000 -0.00038 0.00097 0.00061 2.15154 A8 2.04041 0.00005 0.00080 -0.00158 -0.00078 2.03963 A9 2.09179 -0.00005 -0.00047 0.00064 0.00018 2.09197 A10 2.11106 -0.00003 -0.00001 0.00034 0.00033 2.11139 A11 2.08399 -0.00001 0.00086 -0.00167 -0.00081 2.08317 A12 2.08724 0.00004 -0.00088 0.00145 0.00056 2.08780 A13 2.05963 -0.00000 0.00003 -0.00061 -0.00058 2.05906 A14 2.11452 -0.00027 -0.00051 0.00081 0.00030 2.11482 A15 2.10895 0.00027 0.00048 -0.00020 0.00028 2.10924 A16 2.11163 0.00004 0.00040 -0.00019 0.00021 2.11185 A17 2.08656 0.00017 -0.00002 0.00009 0.00007 2.08663 A18 2.08456 -0.00021 -0.00040 0.00009 -0.00031 2.08425 A19 2.15036 -0.00007 -0.00114 0.00208 0.00094 2.15130 A20 2.03901 0.00011 0.00107 -0.00108 -0.00001 2.03900 A21 2.09339 -0.00005 -0.00006 -0.00085 -0.00091 2.09248 A22 2.14534 -0.00016 -0.00062 0.00119 0.00057 2.14591 A23 2.13725 0.00037 0.00048 0.00043 0.00092 2.13817 A24 2.00059 -0.00021 0.00013 -0.00161 -0.00149 1.99911 A25 1.92049 -0.00001 -0.00176 0.00226 0.00049 1.92099 A26 1.93789 0.00003 0.00027 -0.00033 -0.00006 1.93784 A27 1.88274 0.00002 -0.00087 0.00121 0.00035 1.88309 A28 1.92325 -0.00002 0.00028 -0.00022 0.00006 1.92331 A29 1.90463 -0.00001 0.00078 -0.00111 -0.00033 1.90430 A30 1.89391 -0.00001 0.00133 -0.00186 -0.00053 1.89338 A31 1.93537 0.00005 -0.00047 0.00096 0.00049 1.93586 A32 1.88374 -0.00004 -0.00052 0.00032 -0.00019 1.88354 A33 1.92255 0.00001 -0.00142 0.00179 0.00038 1.92292 A34 1.89432 -0.00003 0.00107 -0.00161 -0.00054 1.89379 A35 1.92316 -0.00001 0.00068 -0.00075 -0.00007 1.92309 A36 1.90380 0.00003 0.00069 -0.00078 -0.00009 1.90370 A37 1.95941 0.00017 0.00280 -0.00263 0.00017 1.95958 A38 2.02623 0.00022 -0.00236 0.00333 0.00097 2.02720 A39 2.17282 0.00022 0.00046 -0.00026 0.00021 2.17302 A40 2.00871 -0.00013 0.00085 -0.00175 -0.00090 2.00780 A41 2.10166 -0.00009 -0.00132 0.00202 0.00070 2.10236 A42 2.08225 0.00003 0.00096 -0.00147 -0.00051 2.08174 A43 2.09095 -0.00004 -0.00038 0.00065 0.00027 2.09121 A44 2.10999 0.00002 -0.00058 0.00082 0.00024 2.11023 A45 2.10089 0.00001 0.00020 -0.00025 -0.00005 2.10084 A46 2.09020 0.00002 -0.00042 0.00048 0.00006 2.09026 A47 2.09210 -0.00003 0.00022 -0.00023 -0.00001 2.09208 A48 2.09787 -0.00000 -0.00101 0.00143 0.00042 2.09829 A49 2.09112 -0.00000 0.00051 -0.00069 -0.00019 2.09093 A50 2.09419 0.00000 0.00050 -0.00073 -0.00023 2.09396 A51 2.09048 -0.00001 0.00030 -0.00047 -0.00018 2.09030 A52 2.09895 -0.00002 0.00007 -0.00006 0.00001 2.09896 A53 2.09376 0.00003 -0.00037 0.00054 0.00017 2.09393 A54 2.09321 0.00007 0.00088 -0.00125 -0.00038 2.09284 A55 2.07565 -0.00009 0.00005 0.00002 0.00007 2.07572 A56 2.11432 0.00002 -0.00093 0.00123 0.00030 2.11463 D1 -0.09943 -0.00012 -0.00670 0.01020 0.00350 -0.09593 D2 3.05351 -0.00007 -0.00356 0.00656 0.00300 3.05652 D3 1.98245 -0.00005 -0.00608 0.01023 0.00416 1.98661 D4 -1.14779 -0.00001 -0.00294 0.00659 0.00365 -1.14413 D5 -2.25150 0.00022 -0.00320 0.01099 0.00779 -2.24371 D6 0.90144 0.00026 -0.00007 0.00736 0.00729 0.90873 D7 0.08229 0.00005 0.00710 -0.00967 -0.00257 0.07971 D8 -3.09067 0.00002 0.00262 -0.00429 -0.00167 -3.09234 D9 -2.00238 -0.00005 0.00500 -0.00682 -0.00182 -2.00420 D10 1.10785 -0.00009 0.00052 -0.00144 -0.00092 1.10693 D11 2.23187 0.00003 0.00495 -0.01044 -0.00549 2.22638 D12 -0.94108 -0.00001 0.00047 -0.00506 -0.00459 -0.94567 D13 -2.16153 0.00013 0.02147 0.07684 0.09832 -2.06322 D14 1.93491 0.00021 0.02300 0.07875 0.10175 2.03665 D15 -0.11165 0.00036 0.02446 0.07479 0.09925 -0.01241 D16 0.05227 0.00009 0.00325 -0.00605 -0.00280 0.04947 D17 -3.13515 0.00007 0.00241 -0.00323 -0.00082 -3.13597 D18 -3.10099 0.00005 0.00004 -0.00233 -0.00229 -3.10329 D19 -0.00523 0.00003 -0.00080 0.00049 -0.00031 -0.00554 D20 0.01940 -0.00002 0.00038 0.00061 0.00099 0.02039 D21 -3.13520 0.00001 0.00093 0.00064 0.00157 -3.13363 D22 -3.07628 0.00001 0.00118 -0.00214 -0.00096 -3.07724 D23 0.05231 0.00004 0.00172 -0.00211 -0.00038 0.05193 D24 -0.03608 -0.00004 0.00004 -0.00014 -0.00010 -0.03618 D25 3.13700 0.00004 0.00048 0.00031 0.00079 3.13779 D26 3.11847 -0.00007 -0.00049 -0.00018 -0.00068 3.11780 D27 0.00837 0.00002 -0.00005 0.00027 0.00021 0.00858 D28 0.11547 -0.00003 -0.00246 0.00319 0.00073 0.11621 D29 -3.02349 -0.00003 -0.00072 -0.00018 -0.00089 -3.02439 D30 -3.03949 -0.00000 -0.00190 0.00322 0.00132 -3.03817 D31 0.10472 -0.00001 -0.00015 -0.00015 -0.00030 0.10442 D32 -0.01889 0.00002 -0.00409 0.00510 0.00101 -0.01788 D33 -3.12818 0.00006 0.00050 -0.00044 0.00006 -3.12812 D34 3.09125 -0.00006 -0.00452 0.00465 0.00013 3.09138 D35 -0.01804 -0.00002 0.00007 -0.00088 -0.00081 -0.01886 D36 -1.56534 -0.00001 0.00213 -0.00608 -0.00395 -1.56929 D37 0.56866 -0.00003 0.00147 -0.00504 -0.00357 0.56509 D38 2.64175 -0.00001 0.00271 -0.00675 -0.00404 2.63772 D39 1.57382 -0.00001 0.00052 -0.00295 -0.00244 1.57138 D40 -2.57537 -0.00002 -0.00015 -0.00191 -0.00206 -2.57742 D41 -0.50227 -0.00000 0.00109 -0.00362 -0.00253 -0.50480 D42 0.68774 -0.00001 0.00206 -0.00882 -0.00677 0.68098 D43 2.76049 -0.00005 0.00277 -0.01002 -0.00726 2.75323 D44 -1.44584 -0.00004 0.00248 -0.00975 -0.00727 -1.45311 D45 -2.45142 -0.00001 0.00367 -0.01194 -0.00827 -2.45969 D46 -0.37868 -0.00005 0.00438 -0.01314 -0.00876 -0.38744 D47 1.69817 -0.00004 0.00409 -0.01286 -0.00877 1.68940 D48 -3.14146 0.00098 -0.00203 0.00452 0.00249 -3.13897 D49 0.02304 0.00005 0.00418 -0.00391 0.00026 0.02331 D50 -3.12026 0.00005 0.00284 -0.00265 0.00019 -3.12006 D51 3.14128 -0.00001 -0.00084 0.00016 -0.00068 3.14060 D52 0.00084 -0.00000 -0.00024 -0.00040 -0.00063 0.00020 D53 0.00148 -0.00001 0.00056 -0.00116 -0.00060 0.00088 D54 -3.13896 -0.00000 0.00116 -0.00173 -0.00056 -3.13952 D55 3.14071 0.00000 0.00079 -0.00043 0.00036 3.14106 D56 -0.00008 0.00000 0.00001 0.00070 0.00071 0.00064 D57 -0.00252 0.00000 -0.00049 0.00078 0.00029 -0.00223 D58 3.13988 0.00001 -0.00126 0.00191 0.00065 3.14053 D59 0.00027 0.00000 -0.00022 0.00065 0.00043 0.00070 D60 -3.14076 0.00001 0.00020 0.00005 0.00026 -3.14050 D61 3.14070 -0.00000 -0.00083 0.00122 0.00039 3.14109 D62 -0.00033 0.00000 -0.00041 0.00062 0.00021 -0.00011 D63 -0.00099 0.00001 -0.00020 0.00025 0.00006 -0.00093 D64 -3.14155 0.00000 0.00035 -0.00068 -0.00033 3.14130 D65 3.14004 0.00000 -0.00062 0.00085 0.00023 3.14027 D66 -0.00052 -0.00000 -0.00007 -0.00009 -0.00016 -0.00068 D67 -0.00005 -0.00001 0.00027 -0.00065 -0.00038 -0.00043 D68 -3.14089 -0.00001 0.00061 -0.00103 -0.00042 -3.14131 D69 3.14051 -0.00000 -0.00028 0.00029 0.00001 3.14053 D70 -0.00033 -0.00000 0.00006 -0.00009 -0.00003 -0.00036 D71 0.00179 0.00001 0.00007 0.00013 0.00020 0.00199 D72 -3.14063 0.00000 0.00086 -0.00103 -0.00016 -3.14080 D73 -3.14055 0.00000 -0.00027 0.00051 0.00025 -3.14030 D74 0.00021 -0.00000 0.00052 -0.00065 -0.00012 0.00009 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.261194 0.001800 NO RMS Displacement 0.068924 0.001200 NO Predicted change in Energy=-4.503069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302059 0.052981 -0.361028 2 6 0 0.101111 -0.075516 1.109533 3 6 0 1.109266 -0.084303 1.990795 4 6 0 2.483590 0.095039 1.556218 5 6 0 2.728029 0.309882 0.140781 6 6 0 1.721218 0.300676 -0.742219 7 1 0 1.925531 0.450469 -1.795585 8 1 0 3.738874 0.449602 -0.209514 9 7 0 3.477247 0.078219 2.417086 10 6 0 3.299270 -0.260378 3.839787 11 1 0 3.083805 0.641452 4.415130 12 1 0 2.504483 -0.986805 3.970530 13 1 0 4.227564 -0.697288 4.197636 14 6 0 4.864272 0.399594 2.032835 15 1 0 4.889481 1.220757 1.323030 16 1 0 5.397691 0.702171 2.929057 17 1 0 5.350574 -0.480030 1.608329 18 1 0 0.891505 -0.185999 3.042612 19 1 0 -0.920151 -0.175293 1.457198 20 1 0 -0.013337 -0.892923 -0.831087 21 7 0 -0.561290 1.145622 -0.892000 22 7 0 -1.388052 0.731790 -1.719328 23 6 0 -2.256086 1.711217 -2.283761 24 6 0 -2.210066 3.078083 -1.985095 25 6 0 -3.107464 3.936369 -2.599442 26 6 0 -4.048821 3.443076 -3.506647 27 6 0 -4.091920 2.084507 -3.801573 28 6 0 -3.193798 1.216737 -3.190572 29 1 0 -3.206797 0.155153 -3.404155 30 1 0 -4.820935 1.701634 -4.504650 31 1 0 -4.746322 4.122369 -3.981481 32 1 0 -3.078216 4.995598 -2.374922 33 1 0 -1.477663 3.450499 -1.282035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489778 0.000000 3 C 2.490281 1.339058 0.000000 4 C 2.904596 2.429984 1.452512 0.000000 5 C 2.490610 2.826254 2.489645 1.452367 0.000000 6 C 1.490192 2.489026 2.827023 2.430289 1.339194 7 H 2.202638 3.470573 3.910108 3.416481 2.100781 8 H 3.462941 3.904990 3.470051 2.195281 1.078905 9 N 4.219049 3.623759 2.411530 1.314812 2.407605 10 C 5.169943 4.209119 2.871566 2.450784 3.786048 11 H 5.558425 4.509709 3.209817 2.971903 4.301927 12 H 4.969327 3.846030 2.584664 2.645699 4.049487 13 H 6.062500 5.191396 3.869067 3.262869 4.440841 14 C 5.163768 4.875030 3.786291 2.446950 2.855075 15 H 5.024360 4.965319 4.054519 2.666445 2.626649 16 H 6.100128 5.654133 4.459761 3.277999 3.880138 17 H 5.445178 5.288600 4.276866 2.924554 3.107314 18 H 3.462559 2.091344 1.078925 2.196152 3.469775 19 H 2.202692 1.083422 2.100366 3.415895 3.908653 20 H 1.102345 2.108852 3.142789 3.593040 3.147436 21 N 1.490359 2.436408 3.551616 4.045836 3.547494 22 N 2.272056 3.297242 4.546165 5.111190 4.536533 23 C 3.604270 4.501470 5.728989 6.310467 5.716952 24 C 4.254364 4.986325 6.068472 6.593167 6.047070 25 C 5.631701 6.336140 7.417338 7.955201 7.396838 26 C 6.349632 7.135232 8.322868 8.917082 8.309412 27 C 5.938982 6.809271 8.081312 8.712132 8.074847 28 C 4.645607 5.569313 6.859711 7.484848 6.854803 29 H 4.645765 5.600789 6.913120 7.549134 6.914670 30 H 6.792108 7.674884 8.974835 9.626596 8.972394 31 H 7.426558 8.187690 9.362269 9.957767 9.348477 32 H 6.317555 6.925730 7.899359 8.390651 7.873828 33 H 3.944464 4.543666 5.467947 5.916614 5.438357 6 7 8 9 10 6 C 0.000000 7 H 1.083403 0.000000 8 H 2.092101 2.409115 0.000000 9 N 3.621371 4.504774 2.665595 0.000000 10 C 4.878504 5.843790 4.134508 1.473229 0.000000 11 H 5.345186 6.320685 4.674746 2.112867 1.091211 12 H 4.947838 5.970680 4.589090 2.119843 1.084655 13 H 5.628487 6.521917 4.580081 2.082005 1.086589 14 C 4.193983 4.826550 2.509412 1.474710 2.479894 15 H 3.892260 4.370824 2.065737 2.120555 3.325147 16 H 5.211133 5.868687 3.558945 2.083155 2.481794 17 H 4.393950 4.917660 2.601220 2.115440 3.038998 18 H 3.905153 4.988231 4.368961 2.673417 2.537391 19 H 3.469987 4.366931 4.987478 4.508078 4.846389 20 H 2.107430 2.548366 4.033337 4.865996 5.761123 21 N 2.438486 2.735687 4.409268 5.329088 6.266623 22 N 3.287577 3.326378 5.352059 6.419362 7.338879 23 C 4.492764 4.394738 6.467899 7.591821 8.499824 24 C 4.971290 4.903410 6.741772 7.792555 8.684892 25 C 6.323268 6.174846 8.046220 9.132870 10.006128 26 C 7.128120 6.897558 8.971074 10.151580 11.030870 27 C 6.806929 6.550098 8.769101 9.999460 10.886623 28 C 5.566955 5.361034 7.585324 8.788907 9.683375 29 H 5.602894 5.386604 7.650802 8.863928 9.745577 30 H 7.675828 7.376940 9.658473 10.927293 11.807491 31 H 8.180907 7.923043 9.985765 11.176936 12.046255 32 H 6.909600 6.784638 8.475127 9.493053 10.340223 33 H 4.521684 4.565703 6.112933 7.043217 7.926080 11 12 13 14 15 11 H 0.000000 12 H 1.784518 0.000000 13 H 1.774179 1.761933 0.000000 14 C 2.983938 3.353412 2.508966 0.000000 15 H 3.627277 4.191754 3.518578 1.085710 0.000000 16 H 2.750667 3.508270 2.221930 1.085957 1.762535 17 H 3.778108 3.733236 2.830701 1.091070 1.785128 18 H 2.715633 2.025838 3.567182 4.140706 4.573810 19 H 5.044611 4.324755 5.855036 5.841353 5.976519 20 H 6.282466 5.422522 6.581152 5.802044 5.757212 21 N 6.458059 6.131101 7.227298 6.208699 5.884123 22 N 7.591920 7.104919 8.281779 7.299358 6.993029 23 C 8.633306 8.310143 9.478772 8.429285 8.019265 24 C 8.655930 8.615088 9.691370 8.565297 8.049653 25 C 9.919301 9.944653 11.021510 9.874986 9.311900 26 C 11.021706 10.884751 12.041475 10.926658 10.399890 27 C 11.003983 10.646645 11.871796 10.820934 10.376569 28 C 9.878560 9.413149 10.645455 9.637644 9.258078 29 H 10.047357 9.397274 10.666940 9.734617 9.435651 30 H 11.965424 11.520335 12.781234 11.757434 11.335134 31 H 11.997115 11.912695 13.063601 11.932919 11.375671 32 H 10.150561 10.354729 11.357019 10.180112 9.560777 33 H 7.820193 7.945853 8.931995 7.779237 7.231780 16 17 18 19 20 16 H 0.000000 17 H 1.773173 0.000000 18 H 4.594285 4.693285 0.000000 19 H 6.546101 6.279945 2.407436 0.000000 20 H 6.779545 5.907010 4.040299 2.563894 0.000000 21 N 7.092713 6.621520 4.400567 2.718883 2.111784 22 N 8.225246 7.612548 5.358618 3.336473 2.306189 23 C 9.315146 8.821066 6.471244 4.397546 3.731184 24 C 9.363322 9.095941 6.749207 4.908942 4.682546 25 C 10.647160 10.428247 8.050990 6.176280 6.001897 26 C 11.754464 11.397472 8.970495 6.893542 6.499588 27 C 11.716012 11.180545 8.765419 6.543813 5.858645 28 C 10.560697 9.945590 7.583531 5.358076 4.487000 29 H 10.697944 9.937658 7.646781 5.382443 4.232887 30 H 12.675931 12.065975 9.651750 7.367672 6.583296 31 H 12.741832 12.424788 9.984238 7.917621 7.581510 32 H 10.881484 10.811720 8.482764 6.788262 6.815541 33 H 8.518045 8.392144 6.126960 4.578273 4.605749 21 22 23 24 25 21 N 0.000000 22 N 1.240671 0.000000 23 C 2.264780 1.425252 0.000000 24 C 2.765451 2.500285 1.399871 0.000000 25 C 4.145676 3.741698 2.403290 1.385425 0.000000 26 C 4.927225 4.198246 2.776452 2.414407 1.397322 27 C 4.670382 3.671034 2.411096 2.797885 2.417367 28 C 3.495510 2.379170 1.395034 2.426007 2.784472 29 H 3.780299 2.545385 2.140203 3.398635 3.867172 30 H 5.612928 4.525848 3.392770 3.880645 3.399976 31 H 5.993364 5.281225 3.859687 3.392446 2.151855 32 H 4.832834 4.633197 3.386940 2.140681 1.083158 33 H 2.510841 2.755110 2.152788 1.081388 2.151252 26 27 28 29 30 26 C 0.000000 27 C 1.390881 0.000000 28 C 2.405734 1.390313 0.000000 29 H 3.395577 2.159581 1.082934 0.000000 30 H 2.150533 1.082761 2.146975 2.491612 0.000000 31 H 1.083242 2.147904 3.388003 4.294443 2.477748 32 H 2.152487 3.396672 3.867613 4.950329 4.292204 33 H 3.399971 3.879219 3.402546 4.283993 4.961980 31 32 33 31 H 0.000000 32 H 2.475104 0.000000 33 H 4.292150 2.478609 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.440819 -0.577514 -0.696541 2 6 0 1.208381 -1.355409 0.315964 3 6 0 2.492868 -1.114842 0.608017 4 6 0 3.209013 -0.017304 -0.018351 5 6 0 2.482321 0.826309 -0.950878 6 6 0 1.202941 0.574343 -1.256066 7 1 0 0.681777 1.208010 -1.963608 8 1 0 2.988462 1.651011 -1.428083 9 7 0 4.472735 0.216963 0.258879 10 6 0 5.288858 -0.679123 1.096360 11 1 0 5.214656 -0.383057 2.144015 12 1 0 4.980463 -1.712066 0.976370 13 1 0 6.322391 -0.588474 0.773454 14 6 0 5.187931 1.403906 -0.245533 15 1 0 4.546758 2.279866 -0.226617 16 1 0 6.037344 1.584340 0.406574 17 1 0 5.548710 1.223256 -1.259258 18 1 0 2.989298 -1.721388 1.349460 19 1 0 0.681456 -2.156632 0.820143 20 1 0 0.193696 -1.255311 -1.530019 21 7 0 -0.835319 -0.094854 -0.096806 22 7 0 -1.831028 -0.552455 -0.678554 23 6 0 -3.098355 -0.140464 -0.173092 24 6 0 -3.275713 0.747327 0.894621 25 6 0 -4.560279 1.074964 1.297048 26 6 0 -5.666833 0.524685 0.644943 27 6 0 -5.487420 -0.356923 -0.415777 28 6 0 -4.201608 -0.689618 -0.826837 29 1 0 -4.035842 -1.372977 -1.650421 30 1 0 -6.344431 -0.783487 -0.921690 31 1 0 -6.667146 0.787019 0.967383 32 1 0 -4.706666 1.761883 2.121636 33 1 0 -2.413190 1.168402 1.392767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7325476 0.1567140 0.1560354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.2084973946 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.04D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.966627 0.256186 0.000236 0.000842 Ang= 29.69 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18585363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1463 1024. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2463. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-14 for 1644 1633. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -707.345156365 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000182944 -0.000444984 0.000288672 2 6 0.000029982 0.000268312 0.000266414 3 6 -0.000063295 -0.000086073 0.000047367 4 6 0.000182987 0.000146857 0.000341257 5 6 -0.000133480 -0.000071963 -0.000315576 6 6 0.000197115 0.000294724 -0.000057739 7 1 0.000098030 -0.000041208 0.000049206 8 1 -0.000109418 -0.000069526 -0.000051163 9 7 -0.000163370 0.000009647 -0.000185808 10 6 -0.000111422 -0.000130593 -0.000147819 11 1 -0.000013038 -0.000014304 -0.000133424 12 1 -0.000027540 0.000064126 0.000021185 13 1 -0.000010680 0.000084031 -0.000109740 14 6 -0.000048548 0.000136037 0.000009069 15 1 0.000004146 -0.000152803 0.000067238 16 1 -0.000082377 0.000007548 -0.000018640 17 1 -0.000100143 0.000013135 0.000087311 18 1 0.000102410 -0.000041476 -0.000035147 19 1 0.000075145 -0.000035999 0.000027991 20 1 0.000013784 0.000158854 -0.000030292 21 7 0.000259209 -0.000137773 0.000032486 22 7 -0.000246003 -0.000086633 -0.000192464 23 6 0.000293587 -0.000247272 0.000267718 24 6 -0.000111991 0.000028635 -0.000111858 25 6 -0.000027166 0.000071397 0.000000401 26 6 -0.000077317 0.000088547 -0.000032518 27 6 -0.000055138 0.000014885 -0.000046284 28 6 -0.000037278 0.000165796 0.000012260 29 1 0.000046959 -0.000009734 0.000017139 30 1 -0.000017112 0.000019266 -0.000026252 31 1 -0.000006939 0.000011485 -0.000013704 32 1 -0.000028075 0.000027104 -0.000013097 33 1 -0.000015967 -0.000040047 -0.000014189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444984 RMS 0.000131261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797043 RMS 0.000147209 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -5.31D-05 DEPred=-4.50D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 6.0000D-01 5.2504D-01 Trust test= 1.18D+00 RLast= 1.75D-01 DXMaxT set to 5.25D-01 ITU= 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00190 0.00614 0.00726 0.00994 0.01283 Eigenvalues --- 0.01504 0.01602 0.01642 0.01838 0.01983 Eigenvalues --- 0.02001 0.02074 0.02112 0.02159 0.02182 Eigenvalues --- 0.02185 0.02206 0.02208 0.02227 0.02234 Eigenvalues --- 0.02244 0.02298 0.02760 0.05389 0.06617 Eigenvalues --- 0.07244 0.07270 0.07657 0.07683 0.08021 Eigenvalues --- 0.08346 0.15329 0.15945 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16022 0.16066 0.16119 Eigenvalues --- 0.16597 0.17489 0.21176 0.21822 0.22000 Eigenvalues --- 0.22026 0.22793 0.23871 0.24763 0.25002 Eigenvalues --- 0.25030 0.25211 0.25406 0.28894 0.31055 Eigenvalues --- 0.33160 0.33413 0.33906 0.34510 0.34571 Eigenvalues --- 0.35020 0.35164 0.35262 0.35286 0.35480 Eigenvalues --- 0.35509 0.35608 0.35632 0.35655 0.35681 Eigenvalues --- 0.35690 0.35808 0.36020 0.36092 0.36295 Eigenvalues --- 0.37845 0.38820 0.40018 0.42171 0.42715 Eigenvalues --- 0.46028 0.46188 0.47158 0.48706 0.52973 Eigenvalues --- 0.58155 0.64050 0.86502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.12785021D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77101 0.23837 -0.03379 0.09691 -0.08520 RFO-DIIS coefs: -0.09393 0.10663 Iteration 1 RMS(Cart)= 0.00982386 RMS(Int)= 0.00002847 Iteration 2 RMS(Cart)= 0.00004938 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81527 0.00010 -0.00048 0.00041 -0.00007 2.81520 R2 2.81605 0.00009 -0.00049 0.00062 0.00012 2.81618 R3 2.08313 -0.00013 0.00015 -0.00039 -0.00025 2.08288 R4 2.81637 -0.00000 0.00096 -0.00035 0.00061 2.81698 R5 2.53045 -0.00035 0.00043 -0.00073 -0.00030 2.53015 R6 2.04737 -0.00006 0.00012 -0.00019 -0.00008 2.04729 R7 2.74485 -0.00023 -0.00002 -0.00019 -0.00021 2.74464 R8 2.03887 -0.00005 0.00009 -0.00017 -0.00008 2.03879 R9 2.74458 0.00014 -0.00016 0.00038 0.00022 2.74480 R10 2.48463 -0.00069 0.00080 -0.00141 -0.00061 2.48402 R11 2.53071 -0.00037 0.00061 -0.00092 -0.00031 2.53040 R12 2.03883 -0.00009 0.00013 -0.00025 -0.00012 2.03872 R13 2.04734 -0.00003 0.00010 -0.00018 -0.00008 2.04725 R14 2.78400 -0.00034 0.00060 -0.00100 -0.00041 2.78359 R15 2.78680 -0.00025 0.00055 -0.00084 -0.00029 2.78651 R16 2.06209 -0.00008 0.00018 -0.00030 -0.00012 2.06197 R17 2.04970 -0.00002 0.00013 -0.00014 -0.00001 2.04969 R18 2.05336 -0.00008 0.00007 -0.00019 -0.00012 2.05324 R19 2.05169 -0.00016 0.00013 -0.00033 -0.00020 2.05149 R20 2.05216 -0.00005 0.00009 -0.00021 -0.00011 2.05205 R21 2.06182 -0.00009 0.00016 -0.00028 -0.00013 2.06170 R22 2.34453 0.00026 -0.00002 -0.00002 -0.00004 2.34449 R23 2.69334 0.00010 -0.00043 0.00075 0.00032 2.69365 R24 2.64537 0.00012 0.00004 0.00005 0.00009 2.64546 R25 2.63623 0.00006 0.00005 -0.00004 0.00001 2.63624 R26 2.61807 0.00016 -0.00033 0.00049 0.00016 2.61823 R27 2.04353 -0.00003 0.00005 -0.00007 -0.00003 2.04350 R28 2.64056 -0.00001 0.00006 -0.00006 -0.00000 2.64056 R29 2.04687 0.00002 -0.00002 0.00005 0.00003 2.04690 R30 2.62838 0.00002 -0.00004 0.00007 0.00003 2.62841 R31 2.04703 0.00002 -0.00003 0.00004 0.00001 2.04704 R32 2.62731 0.00019 -0.00032 0.00051 0.00019 2.62750 R33 2.04612 0.00002 -0.00003 0.00005 0.00003 2.04615 R34 2.04645 0.00000 0.00003 -0.00001 0.00002 2.04647 A1 1.97718 0.00018 -0.00018 0.00065 0.00049 1.97767 A2 1.88422 0.00005 0.00008 0.00065 0.00073 1.88495 A3 1.91428 -0.00015 0.00038 -0.00067 -0.00027 1.91401 A4 1.88181 -0.00003 -0.00068 0.00047 -0.00022 1.88160 A5 1.91631 -0.00011 0.00051 -0.00081 -0.00029 1.91602 A6 1.88750 0.00007 -0.00018 -0.00028 -0.00047 1.88703 A7 2.15154 -0.00009 0.00019 -0.00040 -0.00022 2.15132 A8 2.03963 0.00010 -0.00031 0.00063 0.00032 2.03995 A9 2.09197 -0.00000 0.00014 -0.00025 -0.00011 2.09185 A10 2.11139 -0.00008 0.00017 -0.00036 -0.00019 2.11120 A11 2.08317 0.00013 0.00000 0.00043 0.00044 2.08361 A12 2.08780 -0.00005 -0.00024 -0.00004 -0.00027 2.08753 A13 2.05906 0.00023 -0.00038 0.00078 0.00040 2.05946 A14 2.11482 -0.00059 0.00019 -0.00119 -0.00100 2.11382 A15 2.10924 0.00036 0.00020 0.00041 0.00061 2.10984 A16 2.11185 -0.00008 0.00007 -0.00017 -0.00010 2.11175 A17 2.08663 0.00012 -0.00021 0.00052 0.00030 2.08694 A18 2.08425 -0.00004 0.00017 -0.00036 -0.00020 2.08406 A19 2.15130 -0.00017 0.00024 -0.00066 -0.00042 2.15088 A20 2.03900 0.00019 -0.00052 0.00087 0.00035 2.03935 A21 2.09248 -0.00002 0.00031 -0.00027 0.00004 2.09253 A22 2.14591 -0.00041 0.00006 -0.00088 -0.00081 2.14510 A23 2.13817 0.00036 -0.00010 0.00060 0.00049 2.13866 A24 1.99911 0.00004 0.00004 0.00028 0.00032 1.99943 A25 1.92099 -0.00015 0.00067 -0.00113 -0.00046 1.92053 A26 1.93784 0.00008 0.00016 0.00003 0.00019 1.93802 A27 1.88309 -0.00012 0.00046 -0.00073 -0.00027 1.88282 A28 1.92331 0.00001 -0.00038 0.00030 -0.00008 1.92323 A29 1.90430 0.00010 -0.00038 0.00059 0.00021 1.90451 A30 1.89338 0.00009 -0.00055 0.00097 0.00042 1.89380 A31 1.93586 0.00006 -0.00002 0.00008 0.00005 1.93592 A32 1.88354 -0.00007 0.00058 -0.00070 -0.00011 1.88343 A33 1.92292 -0.00013 0.00061 -0.00096 -0.00035 1.92257 A34 1.89379 0.00003 -0.00047 0.00066 0.00019 1.89398 A35 1.92309 0.00004 -0.00037 0.00047 0.00010 1.92318 A36 1.90370 0.00007 -0.00033 0.00046 0.00013 1.90384 A37 1.95958 0.00080 -0.00086 0.00203 0.00118 1.96076 A38 2.02720 -0.00039 0.00107 -0.00170 -0.00063 2.02656 A39 2.17302 0.00011 -0.00016 0.00034 0.00018 2.17320 A40 2.00780 0.00018 -0.00029 0.00065 0.00037 2.00817 A41 2.10236 -0.00028 0.00045 -0.00100 -0.00055 2.10181 A42 2.08174 0.00018 -0.00031 0.00068 0.00037 2.08211 A43 2.09121 -0.00012 0.00030 -0.00055 -0.00025 2.09096 A44 2.11023 -0.00006 0.00001 -0.00013 -0.00011 2.11012 A45 2.10084 0.00001 -0.00005 0.00008 0.00002 2.10086 A46 2.09026 0.00003 -0.00008 0.00012 0.00004 2.09030 A47 2.09208 -0.00004 0.00013 -0.00019 -0.00006 2.09202 A48 2.09829 -0.00009 0.00028 -0.00051 -0.00023 2.09806 A49 2.09093 0.00004 -0.00011 0.00022 0.00011 2.09104 A50 2.09396 0.00005 -0.00016 0.00029 0.00013 2.09409 A51 2.09030 0.00004 -0.00011 0.00018 0.00007 2.09038 A52 2.09896 -0.00005 0.00017 -0.00025 -0.00009 2.09887 A53 2.09393 0.00001 -0.00006 0.00007 0.00001 2.09394 A54 2.09284 0.00015 -0.00025 0.00056 0.00032 2.09315 A55 2.07572 -0.00012 0.00024 -0.00049 -0.00024 2.07548 A56 2.11463 -0.00002 0.00000 -0.00007 -0.00007 2.11456 D1 -0.09593 -0.00007 0.00128 -0.00212 -0.00084 -0.09677 D2 3.05652 -0.00004 -0.00055 0.00041 -0.00015 3.05637 D3 1.98661 0.00003 0.00037 -0.00069 -0.00031 1.98630 D4 -1.14413 0.00006 -0.00146 0.00184 0.00038 -1.14375 D5 -2.24371 0.00005 0.00041 -0.00102 -0.00061 -2.24432 D6 0.90873 0.00008 -0.00142 0.00151 0.00009 0.90882 D7 0.07971 0.00008 -0.00167 0.00237 0.00070 0.08041 D8 -3.09234 0.00005 -0.00003 -0.00017 -0.00018 -3.09252 D9 -2.00420 -0.00007 -0.00121 0.00084 -0.00037 -2.00457 D10 1.10693 -0.00010 0.00044 -0.00170 -0.00125 1.10568 D11 2.22638 -0.00007 -0.00087 0.00135 0.00048 2.22686 D12 -0.94567 -0.00010 0.00078 -0.00118 -0.00041 -0.94608 D13 -2.06322 -0.00000 -0.01211 -0.00041 -0.01253 -2.07575 D14 2.03665 -0.00005 -0.01257 -0.00021 -0.01276 2.02390 D15 -0.01241 0.00001 -0.01191 -0.00016 -0.01207 -0.02448 D16 0.04947 0.00005 0.00002 0.00116 0.00117 0.05064 D17 -3.13597 0.00003 -0.00132 0.00202 0.00069 -3.13528 D18 -3.10329 0.00002 0.00190 -0.00143 0.00046 -3.10282 D19 -0.00554 0.00000 0.00056 -0.00058 -0.00002 -0.00556 D20 0.02039 -0.00004 -0.00102 -0.00027 -0.00130 0.01909 D21 -3.13363 -0.00004 -0.00067 -0.00020 -0.00088 -3.13450 D22 -3.07724 -0.00003 0.00032 -0.00114 -0.00083 -3.07807 D23 0.05193 -0.00003 0.00067 -0.00107 -0.00041 0.05152 D24 -0.03618 0.00006 0.00065 0.00053 0.00117 -0.03501 D25 3.13779 0.00002 -0.00014 0.00111 0.00097 3.13876 D26 3.11780 0.00006 0.00030 0.00046 0.00076 3.11856 D27 0.00858 0.00002 -0.00049 0.00105 0.00056 0.00914 D28 0.11621 -0.00003 -0.00009 -0.00089 -0.00098 0.11523 D29 -3.02439 -0.00001 0.00015 -0.00041 -0.00026 -3.02465 D30 -3.03817 -0.00002 0.00026 -0.00081 -0.00054 -3.03872 D31 0.10442 -0.00000 0.00051 -0.00033 0.00018 0.10460 D32 -0.01788 -0.00008 0.00076 -0.00168 -0.00092 -0.01880 D33 -3.12812 -0.00005 -0.00094 0.00091 -0.00002 -3.12813 D34 3.09138 -0.00005 0.00154 -0.00225 -0.00071 3.09067 D35 -0.01886 -0.00002 -0.00016 0.00034 0.00019 -0.01866 D36 -1.56929 0.00001 0.00058 0.00037 0.00095 -1.56834 D37 0.56509 -0.00002 0.00067 -0.00001 0.00066 0.56576 D38 2.63772 0.00005 0.00037 0.00074 0.00112 2.63883 D39 1.57138 -0.00001 0.00035 -0.00007 0.00028 1.57166 D40 -2.57742 -0.00004 0.00045 -0.00045 -0.00000 -2.57743 D41 -0.50480 0.00003 0.00015 0.00030 0.00045 -0.50435 D42 0.68098 -0.00006 0.00155 -0.00268 -0.00113 0.67985 D43 2.75323 -0.00003 0.00132 -0.00226 -0.00093 2.75230 D44 -1.45311 -0.00006 0.00162 -0.00266 -0.00104 -1.45416 D45 -2.45969 -0.00004 0.00177 -0.00224 -0.00046 -2.46016 D46 -0.38744 -0.00001 0.00154 -0.00181 -0.00027 -0.38771 D47 1.68940 -0.00004 0.00185 -0.00222 -0.00038 1.68902 D48 -3.13897 -0.00021 -0.00033 -0.00152 -0.00185 -3.14082 D49 0.02331 -0.00010 -0.00005 -0.00137 -0.00143 0.02188 D50 -3.12006 -0.00010 0.00023 -0.00183 -0.00159 -3.12166 D51 3.14060 0.00001 0.00030 -0.00020 0.00010 3.14070 D52 0.00020 -0.00000 0.00019 -0.00023 -0.00004 0.00016 D53 0.00088 0.00001 -0.00001 0.00028 0.00027 0.00115 D54 -3.13952 -0.00000 -0.00012 0.00025 0.00013 -3.13939 D55 3.14106 0.00000 -0.00031 0.00041 0.00010 3.14116 D56 0.00064 -0.00001 -0.00002 -0.00020 -0.00022 0.00042 D57 -0.00223 0.00000 -0.00003 -0.00003 -0.00006 -0.00229 D58 3.14053 -0.00002 0.00026 -0.00063 -0.00037 3.14016 D59 0.00070 -0.00001 0.00004 -0.00029 -0.00025 0.00045 D60 -3.14050 -0.00001 -0.00011 -0.00005 -0.00016 -3.14066 D61 3.14109 0.00000 0.00015 -0.00026 -0.00011 3.14098 D62 -0.00011 0.00000 -0.00000 -0.00002 -0.00002 -0.00013 D63 -0.00093 0.00000 -0.00003 0.00006 0.00002 -0.00091 D64 3.14130 0.00001 -0.00012 0.00033 0.00021 3.14151 D65 3.14027 0.00000 0.00012 -0.00019 -0.00007 3.14020 D66 -0.00068 0.00001 0.00004 0.00008 0.00012 -0.00057 D67 -0.00043 0.00001 -0.00000 0.00020 0.00019 -0.00023 D68 -3.14131 0.00001 -0.00012 0.00036 0.00024 -3.14107 D69 3.14053 0.00000 0.00008 -0.00007 0.00001 3.14053 D70 -0.00036 0.00000 -0.00004 0.00009 0.00006 -0.00030 D71 0.00199 -0.00001 0.00004 -0.00021 -0.00017 0.00182 D72 -3.14080 0.00000 -0.00026 0.00041 0.00015 -3.14065 D73 -3.14030 -0.00001 0.00015 -0.00038 -0.00022 -3.14053 D74 0.00009 0.00000 -0.00014 0.00024 0.00010 0.00019 Item Value Threshold Converged? Maximum Force 0.000797 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.037402 0.001800 NO RMS Displacement 0.009823 0.001200 NO Predicted change in Energy=-3.691291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297382 0.049072 -0.355288 2 6 0 0.099841 -0.074612 1.116109 3 6 0 1.110216 -0.082445 1.994591 4 6 0 2.483355 0.094666 1.555738 5 6 0 2.724683 0.304600 0.138911 6 6 0 1.715718 0.294309 -0.741361 7 1 0 1.917521 0.440394 -1.795685 8 1 0 3.734714 0.441663 -0.214578 9 7 0 3.478264 0.079587 2.414696 10 6 0 3.301176 -0.253659 3.838548 11 1 0 3.086798 0.650625 4.410315 12 1 0 2.505845 -0.978849 3.972771 13 1 0 4.229574 -0.689672 4.197030 14 6 0 4.864986 0.398300 2.027736 15 1 0 4.890134 1.216447 1.314617 16 1 0 5.399484 0.703916 2.922209 17 1 0 5.349804 -0.483550 1.606334 18 1 0 0.895614 -0.181179 3.047293 19 1 0 -0.920533 -0.172243 1.466853 20 1 0 -0.020271 -0.897414 -0.822337 21 7 0 -0.566341 1.141342 -0.887327 22 7 0 -1.386730 0.729699 -1.722028 23 6 0 -2.254888 1.710196 -2.284831 24 6 0 -2.216351 3.074993 -1.975606 25 6 0 -3.112998 3.934741 -2.589195 26 6 0 -4.046362 3.445098 -3.506577 27 6 0 -4.082018 2.088689 -3.812321 28 6 0 -3.184672 1.219580 -3.201852 29 1 0 -3.192003 0.159679 -3.423947 30 1 0 -4.804640 1.708526 -4.523444 31 1 0 -4.743213 4.125430 -3.980890 32 1 0 -3.089335 4.992294 -2.356201 33 1 0 -1.490099 3.444740 -1.264821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489741 0.000000 3 C 2.489965 1.338898 0.000000 4 C 2.903889 2.429622 1.452402 0.000000 5 C 2.490245 2.826396 2.489952 1.452484 0.000000 6 C 1.490258 2.489449 2.827368 2.430182 1.339028 7 H 2.202891 3.470985 3.910409 3.416391 2.100622 8 H 3.462540 3.905070 3.470319 2.195524 1.078844 9 N 4.218027 3.622685 2.410476 1.314489 2.407844 10 C 5.167464 4.206219 2.868762 2.449772 3.785672 11 H 5.554609 4.505516 3.206243 2.970159 4.300669 12 H 4.966490 3.842788 2.581573 2.644804 4.048903 13 H 6.060650 5.188937 3.866505 3.262038 4.440901 14 C 5.163697 4.874558 3.785567 2.446864 2.856105 15 H 5.024412 4.965194 4.054290 2.666294 2.627342 16 H 6.099365 5.652815 4.458325 3.277536 3.880819 17 H 5.445972 5.288635 4.276183 2.924624 3.108982 18 H 3.462434 2.091430 1.078880 2.195848 3.469893 19 H 2.202838 1.083382 2.100122 3.415493 3.908761 20 H 1.102214 2.109266 3.142811 3.592716 3.147001 21 N 1.490682 2.436410 3.551612 4.045335 3.547413 22 N 2.273206 3.303306 4.550558 5.111220 4.532938 23 C 3.605073 4.505184 5.731574 6.309584 5.713699 24 C 4.254465 4.984321 6.066129 6.590900 6.046492 25 C 5.632003 6.334550 7.415148 7.952724 7.395878 26 C 6.350726 7.137827 8.324464 8.915695 8.306585 27 C 5.940561 6.815955 8.086615 8.711848 8.070092 28 C 4.647334 5.577432 6.866174 7.485093 6.849698 29 H 4.648087 5.612775 6.923024 7.550574 6.908121 30 H 6.793964 7.683624 8.982087 9.626831 8.966564 31 H 7.427603 8.189928 9.363504 9.956133 9.345639 32 H 6.317353 6.921078 7.894213 8.387187 7.874190 33 H 3.943716 4.536803 5.461359 5.913280 5.440159 6 7 8 9 10 6 C 0.000000 7 H 1.083358 0.000000 8 H 2.091784 2.408753 0.000000 9 N 3.621239 4.504821 2.666449 0.000000 10 C 4.877449 5.843012 4.135125 1.473013 0.000000 11 H 5.342901 6.318690 4.674729 2.112303 1.091149 12 H 4.946541 5.969544 4.589321 2.119783 1.084651 13 H 5.628090 6.521907 4.581167 2.081572 1.086527 14 C 4.194830 4.827822 2.511447 1.474556 2.479837 15 H 3.892853 4.371803 2.067298 2.120378 3.325091 16 H 5.211493 5.869585 3.560852 2.082893 2.481838 17 H 4.395830 4.920159 2.603892 2.115003 3.038504 18 H 3.905452 4.988495 4.369007 2.671752 2.533390 19 H 3.470403 4.367383 4.987526 4.506799 4.842973 20 H 2.107230 2.547975 4.032669 4.865456 5.759365 21 N 2.438557 2.736058 4.409219 5.328180 6.263993 22 N 3.282751 3.317711 5.346454 6.418980 7.339173 23 C 4.489181 4.388697 6.463007 7.590354 8.498373 24 C 4.971592 4.905342 6.741722 7.789470 8.679136 25 C 6.323270 6.176265 8.045593 9.129397 10.000011 26 C 7.125690 6.893715 8.966773 10.149292 11.028054 27 C 6.801789 6.540503 8.761150 9.998505 10.887330 28 C 5.560932 5.349469 7.576732 8.788624 9.685241 29 H 5.594651 5.370035 7.639305 8.865023 9.750695 30 H 7.669370 7.364529 9.648412 10.926927 11.810052 31 H 8.178620 7.919596 9.981508 11.174303 12.042933 32 H 6.911390 6.789888 8.477172 9.488388 10.331194 33 H 4.525096 4.573816 6.117202 7.039015 7.916997 11 12 13 14 15 11 H 0.000000 12 H 1.784415 0.000000 13 H 1.774211 1.762145 0.000000 14 C 2.983673 3.353393 2.508639 0.000000 15 H 3.627054 4.191651 3.518229 1.085604 0.000000 16 H 2.750602 3.508350 2.221699 1.085896 1.762521 17 H 3.777547 3.732753 2.830037 1.091003 1.785045 18 H 2.711276 2.021295 3.563110 4.138986 4.572933 19 H 5.039820 4.320915 5.851940 5.840577 5.976244 20 H 6.279407 5.420421 6.580151 5.802373 5.757349 21 N 6.453777 6.128139 7.225240 6.208785 5.884498 22 N 7.591070 7.106477 8.282073 7.297569 6.989790 23 C 8.630254 8.309821 9.477455 8.426857 8.015682 24 C 8.647597 8.609062 9.686283 8.563688 8.048719 25 C 9.910400 9.938520 11.015962 9.872725 9.310156 26 C 11.016725 10.883169 12.038812 10.923540 10.395757 27 C 11.003258 10.649760 11.872302 10.817235 10.370430 28 C 9.879278 9.417552 10.647054 9.634318 9.252081 29 H 10.051867 9.406017 10.671481 9.731026 9.428239 30 H 11.966871 11.526095 12.783390 11.753141 11.327566 31 H 11.991483 11.910635 13.060417 11.929483 11.371278 32 H 10.138069 10.344877 11.348833 10.178158 9.560536 33 H 7.807831 7.935243 8.924116 7.778742 7.233683 16 17 18 19 20 16 H 0.000000 17 H 1.773153 0.000000 18 H 4.591719 4.691226 0.000000 19 H 6.544335 6.279609 2.407542 0.000000 20 H 6.779353 5.908252 4.040529 2.564515 0.000000 21 N 7.091894 6.622642 4.400864 2.719029 2.111620 22 N 8.223278 7.611233 5.365185 3.346611 2.307412 23 C 9.312104 8.819582 6.475686 4.404454 3.732564 24 C 9.360103 9.096165 6.746591 4.906547 4.683247 25 C 10.643127 10.427981 8.048588 6.174606 6.003039 26 C 11.750207 11.395792 8.973640 6.898621 6.501689 27 C 11.711976 11.177545 8.774020 6.555645 5.861280 28 C 10.557356 9.942665 7.593594 5.372179 4.489675 29 H 10.695024 9.933777 7.661706 5.402747 4.236237 30 H 12.671667 12.062011 9.663330 7.382902 6.586297 31 H 12.737105 12.422913 9.986922 7.922170 7.583640 32 H 10.877125 10.812290 8.475989 6.781732 6.816198 33 H 8.515262 8.394002 6.118271 4.568262 4.605485 21 22 23 24 25 21 N 0.000000 22 N 1.240651 0.000000 23 C 2.264466 1.425419 0.000000 24 C 2.765120 2.500595 1.399919 0.000000 25 C 4.145468 3.742229 2.403662 1.385510 0.000000 26 C 4.927303 4.199005 2.777035 2.414496 1.397322 27 C 4.670444 3.671615 2.411407 2.797683 2.417218 28 C 3.495541 2.379592 1.395038 2.425672 2.784347 29 H 3.780503 2.545675 2.140064 3.398329 3.867059 30 H 5.613041 4.526383 3.393026 3.880458 3.399854 31 H 5.993428 5.281990 3.860276 3.392583 2.151924 32 H 4.832487 4.633654 3.387264 2.140794 1.083173 33 H 2.510274 2.755208 2.152665 1.081374 2.151249 26 27 28 29 30 26 C 0.000000 27 C 1.390897 0.000000 28 C 2.405888 1.390415 0.000000 29 H 3.395693 2.159639 1.082944 0.000000 30 H 2.150508 1.082775 2.147084 2.491670 0.000000 31 H 1.083248 2.148001 3.388203 4.294604 2.477814 32 H 2.152459 3.396561 3.867504 4.950231 4.292126 33 H 3.399993 3.879005 3.402207 4.283682 4.961779 31 32 33 31 H 0.000000 32 H 2.475152 0.000000 33 H 4.292216 2.478626 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.441757 -0.577300 -0.699677 2 6 0 1.211278 -1.360709 0.307019 3 6 0 2.495489 -1.119964 0.599410 4 6 0 3.208540 -0.016295 -0.019415 5 6 0 2.479808 0.832309 -0.945984 6 6 0 1.200760 0.580272 -1.251774 7 1 0 0.677990 1.217616 -1.954746 8 1 0 2.983972 1.661025 -1.418161 9 7 0 4.471558 0.217948 0.259506 10 6 0 5.287786 -0.682994 1.091276 11 1 0 5.211658 -0.394311 2.140787 12 1 0 4.980875 -1.715472 0.963753 13 1 0 6.321456 -0.588294 0.770186 14 6 0 5.185386 1.409316 -0.235880 15 1 0 4.542897 2.284053 -0.211797 16 1 0 6.033756 1.586428 0.418392 17 1 0 5.547429 1.235846 -1.250336 18 1 0 2.994180 -1.730673 1.335837 19 1 0 0.686462 -2.166511 0.805987 20 1 0 0.194907 -1.249165 -1.537853 21 7 0 -0.835185 -0.101325 -0.095523 22 7 0 -1.831184 -0.544695 -0.687659 23 6 0 -3.097926 -0.138277 -0.175792 24 6 0 -3.273950 0.728069 0.909673 25 6 0 -4.557913 1.052364 1.316991 26 6 0 -5.665638 0.520138 0.652018 27 6 0 -5.487771 -0.339955 -0.426498 28 6 0 -4.202480 -0.669234 -0.842258 29 1 0 -4.038066 -1.335899 -1.679691 30 1 0 -6.345603 -0.752426 -0.942633 31 1 0 -6.665446 0.779769 0.978211 32 1 0 -4.702912 1.722651 2.155415 33 1 0 -2.410630 1.135433 1.417712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7305851 0.1567126 0.1561381 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.2535565325 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.04D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999986 -0.005374 -0.000061 -0.000047 Ang= -0.62 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18870192. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2508. Iteration 1 A*A^-1 deviation from orthogonality is 5.85D-15 for 1360 209. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2508. Iteration 1 A^-1*A deviation from orthogonality is 9.81D-14 for 1429 1360. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -707.345157350 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000551 -0.000232309 -0.000045220 2 6 -0.000036134 0.000183026 0.000161274 3 6 -0.000069641 -0.000020218 -0.000008567 4 6 0.000070817 0.000082759 0.000152981 5 6 -0.000046350 -0.000021628 -0.000131837 6 6 0.000060130 0.000177401 -0.000014394 7 1 0.000071462 -0.000033635 0.000020112 8 1 -0.000034845 -0.000049371 -0.000009527 9 7 -0.000062323 0.000025040 -0.000131410 10 6 -0.000009314 -0.000109584 -0.000051312 11 1 -0.000004889 -0.000000296 -0.000062319 12 1 0.000049228 0.000040807 0.000035891 13 1 -0.000004647 0.000052485 -0.000040576 14 6 -0.000073523 0.000069277 0.000001220 15 1 0.000008323 -0.000096880 0.000014424 16 1 -0.000039263 0.000019883 -0.000004234 17 1 -0.000047082 -0.000001250 0.000068348 18 1 0.000026946 -0.000015013 -0.000064682 19 1 0.000039245 -0.000033331 0.000004538 20 1 0.000015750 0.000061408 -0.000028878 21 7 0.000286686 -0.000051323 0.000168619 22 7 -0.000271087 -0.000107489 0.000011018 23 6 0.000275214 -0.000142211 0.000069481 24 6 -0.000087254 0.000045009 -0.000066532 25 6 -0.000000839 0.000021970 0.000013284 26 6 -0.000028999 0.000042248 -0.000019726 27 6 -0.000026202 -0.000006044 -0.000011481 28 6 -0.000037905 0.000104106 -0.000009498 29 1 0.000020522 -0.000009596 0.000010339 30 1 -0.000008096 0.000008460 -0.000014050 31 1 -0.000006641 0.000004687 -0.000007391 32 1 -0.000016236 0.000013327 -0.000005051 33 1 -0.000013603 -0.000021714 -0.000004842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286686 RMS 0.000080847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313679 RMS 0.000065519 Search for a local minimum. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -9.85D-07 DEPred=-3.69D-06 R= 2.67D-01 Trust test= 2.67D-01 RLast= 2.25D-02 DXMaxT set to 5.25D-01 ITU= 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00195 0.00485 0.00725 0.00981 0.01280 Eigenvalues --- 0.01444 0.01573 0.01602 0.01851 0.01983 Eigenvalues --- 0.02004 0.02089 0.02113 0.02157 0.02180 Eigenvalues --- 0.02185 0.02206 0.02208 0.02226 0.02234 Eigenvalues --- 0.02243 0.02307 0.02750 0.05168 0.06670 Eigenvalues --- 0.07248 0.07269 0.07633 0.07665 0.07861 Eigenvalues --- 0.08070 0.15309 0.15898 0.15965 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16013 0.16049 0.16078 Eigenvalues --- 0.16662 0.17582 0.20829 0.21862 0.21998 Eigenvalues --- 0.22032 0.22883 0.23567 0.24522 0.25000 Eigenvalues --- 0.25028 0.25185 0.25908 0.28758 0.31844 Eigenvalues --- 0.33160 0.33475 0.34409 0.34508 0.34584 Eigenvalues --- 0.35009 0.35146 0.35215 0.35300 0.35479 Eigenvalues --- 0.35519 0.35609 0.35632 0.35654 0.35682 Eigenvalues --- 0.35806 0.35834 0.36017 0.36295 0.36627 Eigenvalues --- 0.37266 0.39390 0.41981 0.42712 0.43146 Eigenvalues --- 0.46011 0.46155 0.47159 0.48688 0.52990 Eigenvalues --- 0.57637 0.62271 0.86681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.26125673D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40605 -2.00000 0.29803 0.22667 0.25924 RFO-DIIS coefs: -0.31120 -0.11276 0.23398 Iteration 1 RMS(Cart)= 0.03618148 RMS(Int)= 0.00037885 Iteration 2 RMS(Cart)= 0.00065512 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81520 0.00004 -0.00125 0.00061 -0.00065 2.81455 R2 2.81618 0.00005 -0.00068 0.00050 -0.00019 2.81599 R3 2.08288 -0.00004 -0.00006 -0.00031 -0.00037 2.08251 R4 2.81698 -0.00016 0.00330 -0.00084 0.00246 2.81944 R5 2.53015 -0.00017 0.00060 -0.00082 -0.00023 2.52992 R6 2.04729 -0.00003 0.00020 -0.00025 -0.00005 2.04724 R7 2.74464 -0.00005 -0.00036 0.00041 0.00006 2.74470 R8 2.03879 -0.00007 0.00012 -0.00038 -0.00025 2.03853 R9 2.74480 0.00004 0.00010 -0.00038 -0.00027 2.74453 R10 2.48402 -0.00025 0.00072 -0.00105 -0.00033 2.48370 R11 2.53040 -0.00017 0.00099 -0.00114 -0.00015 2.53024 R12 2.03872 -0.00004 0.00017 -0.00017 -0.00001 2.03871 R13 2.04725 -0.00001 0.00008 -0.00022 -0.00015 2.04711 R14 2.78359 -0.00011 0.00099 -0.00127 -0.00028 2.78331 R15 2.78651 -0.00017 0.00122 -0.00177 -0.00055 2.78595 R16 2.06197 -0.00004 0.00028 -0.00033 -0.00005 2.06192 R17 2.04969 -0.00005 0.00044 -0.00052 -0.00007 2.04962 R18 2.05324 -0.00004 -0.00006 -0.00006 -0.00013 2.05311 R19 2.05149 -0.00008 0.00002 -0.00010 -0.00008 2.05142 R20 2.05205 -0.00002 -0.00000 -0.00012 -0.00012 2.05192 R21 2.06170 -0.00005 0.00019 -0.00030 -0.00012 2.06158 R22 2.34449 0.00016 -0.00016 -0.00021 -0.00037 2.34412 R23 2.69365 0.00002 -0.00010 -0.00009 -0.00019 2.69346 R24 2.64546 0.00008 0.00013 0.00006 0.00019 2.64565 R25 2.63624 0.00004 0.00003 0.00004 0.00007 2.63631 R26 2.61823 0.00005 -0.00054 0.00058 0.00004 2.61827 R27 2.04350 -0.00002 0.00011 -0.00010 0.00001 2.04351 R28 2.64056 -0.00001 0.00014 -0.00010 0.00004 2.64059 R29 2.04690 0.00001 -0.00001 0.00003 0.00002 2.04692 R30 2.62841 0.00001 -0.00002 0.00005 0.00002 2.62844 R31 2.04704 0.00001 -0.00006 0.00008 0.00001 2.04706 R32 2.62750 0.00008 -0.00050 0.00063 0.00013 2.62764 R33 2.04615 0.00001 -0.00003 0.00004 0.00002 2.04617 R34 2.04647 0.00001 0.00013 -0.00011 0.00003 2.04650 A1 1.97767 0.00010 0.00025 0.00056 0.00085 1.97852 A2 1.88495 0.00004 0.00143 -0.00066 0.00077 1.88572 A3 1.91401 -0.00015 0.00070 -0.00127 -0.00051 1.91350 A4 1.88160 -0.00002 -0.00214 0.00207 -0.00010 1.88150 A5 1.91602 -0.00005 0.00067 0.00023 0.00094 1.91696 A6 1.88703 0.00008 -0.00112 -0.00095 -0.00210 1.88493 A7 2.15132 -0.00006 0.00014 -0.00051 -0.00038 2.15094 A8 2.03995 0.00005 -0.00029 0.00064 0.00037 2.04032 A9 2.09185 0.00001 0.00017 -0.00017 0.00002 2.09187 A10 2.11120 -0.00002 0.00018 -0.00041 -0.00024 2.11096 A11 2.08361 0.00002 0.00097 -0.00072 0.00026 2.08387 A12 2.08753 -0.00000 -0.00133 0.00126 -0.00006 2.08747 A13 2.05946 0.00008 -0.00032 0.00077 0.00046 2.05992 A14 2.11382 -0.00009 -0.00141 0.00182 0.00040 2.11422 A15 2.10984 0.00000 0.00176 -0.00263 -0.00087 2.10897 A16 2.11175 -0.00002 0.00001 -0.00016 -0.00015 2.11160 A17 2.08694 0.00002 -0.00017 0.00022 0.00005 2.08698 A18 2.08406 -0.00001 0.00024 -0.00012 0.00012 2.08418 A19 2.15088 -0.00008 -0.00009 -0.00045 -0.00053 2.15036 A20 2.03935 0.00011 -0.00080 0.00097 0.00019 2.03954 A21 2.09253 -0.00003 0.00089 -0.00058 0.00033 2.09285 A22 2.14510 0.00003 -0.00168 0.00208 0.00040 2.14550 A23 2.13866 0.00007 0.00063 -0.00146 -0.00083 2.13783 A24 1.99943 -0.00011 0.00105 -0.00062 0.00043 1.99985 A25 1.92053 -0.00008 0.00101 -0.00118 -0.00017 1.92036 A26 1.93802 0.00009 0.00054 -0.00013 0.00041 1.93843 A27 1.88282 -0.00006 0.00071 -0.00102 -0.00031 1.88251 A28 1.92323 -0.00000 -0.00115 0.00108 -0.00007 1.92316 A29 1.90451 0.00004 -0.00051 0.00055 0.00004 1.90456 A30 1.89380 0.00001 -0.00061 0.00070 0.00009 1.89389 A31 1.93592 0.00004 -0.00006 0.00006 0.00000 1.93592 A32 1.88343 -0.00004 0.00150 -0.00136 0.00014 1.88357 A33 1.92257 -0.00007 0.00093 -0.00136 -0.00042 1.92215 A34 1.89398 0.00002 -0.00085 0.00126 0.00040 1.89438 A35 1.92318 0.00002 -0.00092 0.00076 -0.00016 1.92302 A36 1.90384 0.00003 -0.00061 0.00066 0.00006 1.90390 A37 1.96076 0.00031 0.00066 -0.00073 -0.00007 1.96069 A38 2.02656 -0.00020 0.00134 -0.00207 -0.00073 2.02584 A39 2.17320 0.00007 -0.00021 0.00021 0.00001 2.17321 A40 2.00817 0.00009 -0.00011 0.00069 0.00058 2.00875 A41 2.10181 -0.00016 0.00032 -0.00091 -0.00059 2.10123 A42 2.08211 0.00010 -0.00022 0.00061 0.00039 2.08250 A43 2.09096 -0.00006 0.00044 -0.00074 -0.00030 2.09066 A44 2.11012 -0.00003 -0.00022 0.00014 -0.00008 2.11003 A45 2.10086 0.00001 -0.00010 0.00012 0.00002 2.10088 A46 2.09030 0.00001 -0.00022 0.00028 0.00006 2.09036 A47 2.09202 -0.00002 0.00032 -0.00040 -0.00008 2.09194 A48 2.09806 -0.00004 0.00028 -0.00049 -0.00021 2.09784 A49 2.09104 0.00002 -0.00009 0.00017 0.00008 2.09112 A50 2.09409 0.00002 -0.00019 0.00032 0.00014 2.09422 A51 2.09038 0.00002 -0.00014 0.00022 0.00008 2.09045 A52 2.09887 -0.00002 0.00036 -0.00044 -0.00008 2.09879 A53 2.09394 0.00001 -0.00022 0.00022 0.00001 2.09394 A54 2.09315 0.00008 -0.00014 0.00046 0.00032 2.09347 A55 2.07548 -0.00006 0.00038 -0.00066 -0.00028 2.07520 A56 2.11456 -0.00002 -0.00024 0.00020 -0.00004 2.11452 D1 -0.09677 -0.00004 0.00113 -0.00131 -0.00019 -0.09696 D2 3.05637 -0.00003 -0.00239 0.00235 -0.00005 3.05632 D3 1.98630 0.00002 -0.00044 0.00117 0.00073 1.98702 D4 -1.14375 0.00004 -0.00396 0.00483 0.00087 -1.14288 D5 -2.24432 0.00006 -0.00057 -0.00106 -0.00163 -2.24594 D6 0.90882 0.00008 -0.00409 0.00261 -0.00149 0.90733 D7 0.08041 0.00006 -0.00210 0.00207 -0.00001 0.08040 D8 -3.09252 0.00004 0.00008 -0.00056 -0.00044 -3.09297 D9 -2.00457 -0.00004 -0.00259 0.00116 -0.00143 -2.00600 D10 1.10568 -0.00005 -0.00040 -0.00148 -0.00186 1.10382 D11 2.22686 -0.00010 -0.00034 0.00099 0.00062 2.22748 D12 -0.94608 -0.00012 0.00185 -0.00165 0.00019 -0.94589 D13 -2.07575 0.00001 -0.04873 0.00165 -0.04712 -2.12287 D14 2.02390 0.00002 -0.05020 0.00166 -0.04849 1.97541 D15 -0.02448 0.00002 -0.04727 -0.00040 -0.04768 -0.07216 D16 0.05064 0.00002 0.00219 -0.00135 0.00082 0.05147 D17 -3.13528 0.00001 -0.00202 0.00200 -0.00003 -3.13531 D18 -3.10282 0.00001 0.00580 -0.00511 0.00068 -3.10214 D19 -0.00556 -0.00000 0.00160 -0.00176 -0.00017 -0.00573 D20 0.01909 -0.00002 -0.00458 0.00332 -0.00128 0.01782 D21 -3.13450 -0.00004 -0.00208 -0.00044 -0.00252 -3.13703 D22 -3.07807 -0.00001 -0.00042 0.00001 -0.00043 -3.07850 D23 0.05152 -0.00003 0.00208 -0.00374 -0.00168 0.04984 D24 -0.03501 0.00004 0.00367 -0.00259 0.00108 -0.03393 D25 3.13876 0.00001 0.00111 -0.00077 0.00035 3.13911 D26 3.11856 0.00006 0.00120 0.00112 0.00232 3.12088 D27 0.00914 0.00003 -0.00136 0.00294 0.00158 0.01073 D28 0.11523 -0.00000 -0.00294 0.00272 -0.00022 0.11501 D29 -3.02465 0.00001 -0.00125 0.00142 0.00017 -3.02448 D30 -3.03872 -0.00002 -0.00039 -0.00112 -0.00149 -3.04021 D31 0.10460 -0.00001 0.00130 -0.00241 -0.00111 0.10349 D32 -0.01880 -0.00006 -0.00030 -0.00014 -0.00044 -0.01923 D33 -3.12813 -0.00004 -0.00256 0.00255 0.00001 -3.12812 D34 3.09067 -0.00003 0.00225 -0.00195 0.00030 3.09097 D35 -0.01866 -0.00002 -0.00001 0.00074 0.00075 -0.01792 D36 -1.56834 0.00001 0.00262 0.00280 0.00541 -1.56292 D37 0.56576 0.00001 0.00222 0.00326 0.00548 0.57124 D38 2.63883 0.00005 0.00222 0.00341 0.00564 2.64447 D39 1.57166 -0.00000 0.00106 0.00400 0.00505 1.57672 D40 -2.57743 0.00000 0.00066 0.00446 0.00512 -2.57230 D41 -0.50435 0.00003 0.00067 0.00462 0.00528 -0.49907 D42 0.67985 -0.00005 0.00340 -0.00672 -0.00331 0.67654 D43 2.75230 -0.00003 0.00325 -0.00599 -0.00273 2.74956 D44 -1.45416 -0.00006 0.00396 -0.00679 -0.00282 -1.45698 D45 -2.46016 -0.00004 0.00496 -0.00792 -0.00296 -2.46312 D46 -0.38771 -0.00002 0.00481 -0.00719 -0.00238 -0.39009 D47 1.68902 -0.00005 0.00552 -0.00799 -0.00247 1.68656 D48 -3.14082 0.00006 -0.00320 0.00081 -0.00239 3.13997 D49 0.02188 -0.00010 -0.00164 -0.00328 -0.00492 0.01696 D50 -3.12166 -0.00009 -0.00136 -0.00306 -0.00442 -3.12608 D51 3.14070 0.00002 0.00085 -0.00023 0.00062 3.14132 D52 0.00016 0.00000 0.00040 -0.00010 0.00031 0.00046 D53 0.00115 0.00000 0.00056 -0.00046 0.00010 0.00125 D54 -3.13939 -0.00001 0.00011 -0.00032 -0.00021 -3.13961 D55 3.14116 -0.00001 -0.00068 0.00043 -0.00025 3.14091 D56 0.00042 -0.00002 -0.00040 -0.00022 -0.00062 -0.00020 D57 -0.00229 0.00000 -0.00042 0.00064 0.00022 -0.00207 D58 3.14016 -0.00000 -0.00013 -0.00002 -0.00015 3.14001 D59 0.00045 -0.00001 -0.00026 -0.00003 -0.00029 0.00016 D60 -3.14066 -0.00001 -0.00056 0.00016 -0.00040 -3.14107 D61 3.14098 0.00001 0.00019 -0.00017 0.00002 3.14100 D62 -0.00013 0.00001 -0.00010 0.00002 -0.00009 -0.00022 D63 -0.00091 0.00001 -0.00018 0.00034 0.00016 -0.00075 D64 3.14151 0.00000 0.00000 0.00012 0.00013 -3.14155 D65 3.14020 0.00001 0.00012 0.00016 0.00028 3.14048 D66 -0.00057 0.00001 0.00030 -0.00006 0.00024 -0.00033 D67 -0.00023 0.00000 0.00033 -0.00017 0.00016 -0.00007 D68 -3.14107 0.00000 0.00017 0.00002 0.00020 -3.14087 D69 3.14053 0.00001 0.00015 0.00005 0.00020 3.14073 D70 -0.00030 0.00001 -0.00001 0.00024 0.00023 -0.00007 D71 0.00182 -0.00001 -0.00003 -0.00032 -0.00035 0.00147 D72 -3.14065 -0.00000 -0.00032 0.00035 0.00003 -3.14062 D73 -3.14053 -0.00001 0.00012 -0.00051 -0.00038 -3.14091 D74 0.00019 -0.00000 -0.00017 0.00016 -0.00000 0.00019 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.136535 0.001800 NO RMS Displacement 0.036272 0.001200 NO Predicted change in Energy=-1.048584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276418 0.042908 -0.330287 2 6 0 0.091625 -0.068642 1.143385 3 6 0 1.110121 -0.075435 2.012260 4 6 0 2.479816 0.091875 1.558935 5 6 0 2.709187 0.289234 0.138466 6 6 0 1.692025 0.277672 -0.732182 7 1 0 1.884376 0.414224 -1.789468 8 1 0 3.716580 0.418473 -0.225334 9 7 0 3.482883 0.080709 2.408144 10 6 0 3.318959 -0.238140 3.836705 11 1 0 3.108685 0.671782 4.400949 12 1 0 2.525846 -0.962780 3.985872 13 1 0 4.251183 -0.669211 4.191004 14 6 0 4.866342 0.390398 2.003683 15 1 0 4.886772 1.199494 1.280222 16 1 0 5.410772 0.704971 2.888934 17 1 0 5.343882 -0.498131 1.588202 18 1 0 0.905259 -0.165034 3.067578 19 1 0 -0.925871 -0.158159 1.504423 20 1 0 -0.051080 -0.904528 -0.788058 21 7 0 -0.588838 1.135513 -0.862788 22 7 0 -1.382323 0.730312 -1.725877 23 6 0 -2.250627 1.710792 -2.288227 24 6 0 -2.243088 3.067904 -1.944362 25 6 0 -3.136866 3.928868 -2.560475 26 6 0 -4.036936 3.448263 -3.515175 27 6 0 -4.041920 2.099649 -3.855540 28 6 0 -3.147373 1.229445 -3.242370 29 1 0 -3.131279 0.175551 -3.491065 30 1 0 -4.738545 1.726408 -4.595695 31 1 0 -4.731764 4.129436 -3.991261 32 1 0 -3.137031 4.980345 -2.300315 33 1 0 -1.542537 3.430797 -1.204822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489396 0.000000 3 C 2.489296 1.338777 0.000000 4 C 2.902847 2.429384 1.452433 0.000000 5 C 2.489734 2.826583 2.490201 1.452341 0.000000 6 C 1.490160 2.489772 2.827589 2.429887 1.338948 7 H 2.202865 3.471129 3.910546 3.416176 2.100682 8 H 3.462193 3.905249 3.470505 2.195420 1.078839 9 N 4.216853 3.622507 2.410624 1.314315 2.406974 10 C 5.167191 4.206945 2.869501 2.449756 3.785091 11 H 5.549938 4.501400 3.202877 2.967964 4.298221 12 H 4.969966 3.847681 2.585885 2.646590 4.050146 13 H 6.062008 5.191396 3.868562 3.262634 4.440657 14 C 5.160966 4.873269 3.785006 2.445899 2.853521 15 H 5.018645 4.961888 4.052705 2.664196 2.621842 16 H 6.096171 5.651437 4.457935 3.276474 3.877688 17 H 5.445413 5.288528 4.275890 2.924353 3.108584 18 H 3.461816 2.091366 1.078745 2.195731 3.469901 19 H 2.202745 1.083355 2.100001 3.415288 3.908919 20 H 1.102018 2.109394 3.142860 3.592580 3.146838 21 N 1.491982 2.436750 3.552289 4.046055 3.549038 22 N 2.274119 3.323179 4.564557 5.110158 4.517829 23 C 3.605735 4.519789 5.742771 6.308616 5.701704 24 C 4.254850 4.982267 6.064606 6.590573 6.048488 25 C 5.632489 6.334179 7.414934 7.952306 7.396456 26 C 6.351769 7.149533 8.334337 8.915155 8.296911 27 C 5.941855 6.839367 8.105899 8.710956 8.050288 28 C 4.648703 5.604550 6.887677 7.484106 6.827397 29 H 4.649786 5.650209 6.952629 7.549430 6.877316 30 H 6.795420 7.712962 9.006587 9.625794 8.941279 31 H 7.428616 8.200825 9.372877 9.955575 9.336464 32 H 6.317510 6.911987 7.886540 8.386890 7.882414 33 H 3.943501 4.520026 5.447923 5.913212 5.454448 6 7 8 9 10 6 C 0.000000 7 H 1.083281 0.000000 8 H 2.091780 2.409047 0.000000 9 N 3.620443 4.504042 2.665314 0.000000 10 C 4.877264 5.842724 4.133933 1.472863 0.000000 11 H 5.339595 6.315578 4.672921 2.112029 1.091121 12 H 4.949142 5.971781 4.589113 2.119910 1.084611 13 H 5.628822 6.522396 4.579617 2.081167 1.086459 14 C 4.192130 4.825006 2.508237 1.474263 2.479803 15 H 3.886635 4.365092 2.060592 2.120092 3.325723 16 H 5.208084 5.865786 3.556828 2.082694 2.482622 17 H 4.395693 4.920288 2.603303 2.114398 3.037051 18 H 3.905530 4.988497 4.368899 2.671964 2.534334 19 H 3.470696 4.367473 4.987676 4.506759 4.844018 20 H 2.106926 2.547139 4.032649 4.865726 5.761047 21 N 2.440345 2.737842 4.411023 5.328276 6.264426 22 N 3.262503 3.282571 5.324255 6.417347 7.347263 23 C 4.474328 4.362121 6.444624 7.588558 8.504906 24 C 4.973921 4.909375 6.744789 7.788092 8.676810 25 C 6.323929 6.177382 8.046458 9.127792 9.998277 26 C 7.114681 6.873528 8.950960 10.147601 11.033988 27 C 6.778871 6.498484 8.729209 9.996626 10.900387 28 C 5.534138 5.300377 7.541487 8.786819 9.699513 29 H 5.557529 5.301810 7.590599 8.863228 9.771025 30 H 7.640537 7.311622 9.607283 10.924924 11.827434 31 H 8.168399 7.900886 9.966342 11.172511 12.048524 32 H 6.920546 6.806243 8.490478 9.486795 10.323537 33 H 4.541803 4.602744 6.139365 7.037859 7.906468 11 12 13 14 15 11 H 0.000000 12 H 1.784316 0.000000 13 H 1.774160 1.762115 0.000000 14 C 2.985870 3.352325 2.507103 0.000000 15 H 3.630291 4.191651 3.516914 1.085564 0.000000 16 H 2.754432 3.508199 2.220002 1.085831 1.762692 17 H 3.778406 3.729081 2.828045 1.090942 1.784862 18 H 2.707993 2.026318 3.565318 4.138907 4.572639 19 H 5.035504 4.326587 5.854979 5.839512 5.973299 20 H 6.276517 5.425343 6.584520 5.801008 5.752137 21 N 6.449314 6.132992 7.226593 6.207322 5.880382 22 N 7.596748 7.124916 8.288820 7.284983 6.968380 23 C 8.634051 8.326284 9.482531 8.415176 7.996107 24 C 8.639782 8.611435 9.684230 8.561547 8.045110 25 C 9.903380 9.942293 11.013995 9.869328 9.304795 26 C 11.019699 10.899225 12.042911 10.912226 10.377155 27 C 11.015424 10.677161 11.882299 10.798573 10.339627 28 C 9.892905 9.446626 10.658263 9.614816 9.219665 29 H 10.073097 9.444758 10.687776 9.705687 9.386308 30 H 11.984609 11.560554 12.796886 11.729900 11.289409 31 H 11.994049 11.926367 13.064066 11.918196 11.352944 32 H 10.123222 10.339490 11.341976 10.180667 9.565380 33 H 7.789139 7.924554 8.915840 7.785387 7.245010 16 17 18 19 20 16 H 0.000000 17 H 1.773086 0.000000 18 H 4.592218 4.690510 0.000000 19 H 6.543309 6.279522 2.407600 0.000000 20 H 6.778095 5.909093 4.040713 2.564721 0.000000 21 N 7.089154 6.623694 4.401310 2.718615 2.111051 22 N 8.212384 7.598291 5.386269 3.381209 2.307470 23 C 9.301167 8.808100 6.493304 4.430818 3.732079 24 C 9.355520 9.097128 6.744147 4.902720 4.682111 25 C 10.637278 10.427509 8.048217 6.173790 6.002105 26 C 11.738715 11.385000 8.989652 6.919637 6.501616 27 C 11.695574 11.156885 8.805279 6.598232 5.861855 28 C 10.540863 9.920703 7.627833 5.421491 4.490492 29 H 10.674797 9.903593 7.708790 5.470840 4.237977 30 H 12.651942 12.035136 9.703393 7.436365 6.587280 31 H 12.725371 12.412229 10.002286 7.941715 7.583542 32 H 10.875296 10.819434 8.463410 6.765315 6.814818 33 H 8.516892 8.405964 6.097139 4.538820 4.603606 21 22 23 24 25 21 N 0.000000 22 N 1.240455 0.000000 23 C 2.263706 1.425318 0.000000 24 C 2.764142 2.500598 1.400020 0.000000 25 C 4.144565 3.742424 2.404039 1.385530 0.000000 26 C 4.926799 4.199501 2.777608 2.414543 1.397340 27 C 4.670107 3.672058 2.411724 2.797485 2.417098 28 C 3.495330 2.379976 1.395075 2.425384 2.784237 29 H 3.780658 2.546074 2.139937 3.398070 3.866965 30 H 5.612826 4.526841 3.393285 3.880269 3.399754 31 H 5.992892 5.282496 3.860856 3.392662 2.151994 32 H 4.831408 4.633763 3.387600 2.140856 1.083183 33 H 2.508956 2.754957 2.152575 1.081380 2.151222 26 27 28 29 30 26 C 0.000000 27 C 1.390910 0.000000 28 C 2.406012 1.390485 0.000000 29 H 3.395797 2.159690 1.082959 0.000000 30 H 2.150479 1.082785 2.147159 2.491720 0.000000 31 H 1.083255 2.148101 3.388374 4.294759 2.477888 32 H 2.152438 3.396462 3.867405 4.950147 4.292053 33 H 3.400010 3.878812 3.401919 4.283414 4.961596 31 32 33 31 H 0.000000 32 H 2.475180 0.000000 33 H 4.292262 2.478632 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442854 -0.473909 -0.775388 2 6 0 1.221437 -1.405535 0.087272 3 6 0 2.505571 -1.207043 0.409645 4 6 0 3.208416 -0.012159 -0.023739 5 6 0 2.470497 0.970717 -0.797514 6 6 0 1.191549 0.763253 -1.135197 7 1 0 0.661411 1.502469 -1.723426 8 1 0 2.967419 1.868606 -1.130317 9 7 0 4.470474 0.184021 0.286335 10 6 0 5.296902 -0.832504 0.959400 11 1 0 5.218119 -0.721211 2.041968 12 1 0 5.001594 -1.833318 0.663520 13 1 0 6.329160 -0.674611 0.659557 14 6 0 5.172173 1.445899 -0.011552 15 1 0 4.521524 2.299262 0.152389 16 1 0 6.020118 1.523774 0.662209 17 1 0 5.533726 1.440531 -1.040826 18 1 0 3.011744 -1.925757 1.034891 19 1 0 0.703942 -2.285216 0.450617 20 1 0 0.194691 -1.001513 -1.710532 21 7 0 -0.835737 -0.112502 -0.096712 22 7 0 -1.830426 -0.412147 -0.774602 23 6 0 -3.097115 -0.102959 -0.198900 24 6 0 -3.273543 0.519366 1.042728 25 6 0 -4.557318 0.769994 1.499677 26 6 0 -5.665013 0.405479 0.729807 27 6 0 -5.487009 -0.212047 -0.503728 28 6 0 -4.201781 -0.466087 -0.969670 29 1 0 -4.037371 -0.944809 -1.927060 30 1 0 -6.344715 -0.494276 -1.101315 31 1 0 -6.664689 0.605773 1.095827 32 1 0 -4.702258 1.251550 2.459042 33 1 0 -2.410311 0.798349 1.631270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7288573 0.1565947 0.1563512 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.3036219649 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.05D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996181 -0.087313 -0.000193 -0.000367 Ang= -10.02 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18735003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 551 498. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1534 1002. Error on total polarization charges = 0.01660 SCF Done: E(RB3LYP) = -707.345159310 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000453595 0.000065206 -0.000415471 2 6 -0.000037549 0.000100237 0.000082326 3 6 0.000061007 -0.000123396 0.000046554 4 6 0.000095871 0.000225187 0.000119906 5 6 -0.000069259 0.000121394 -0.000178747 6 6 0.000016985 0.000158286 0.000027065 7 1 0.000066695 -0.000014497 0.000002051 8 1 -0.000037836 -0.000153627 -0.000021578 9 7 -0.000049543 -0.000019202 -0.000131718 10 6 0.000024035 -0.000000922 -0.000002414 11 1 0.000023737 -0.000021303 0.000005541 12 1 -0.000025838 0.000049511 -0.000037785 13 1 0.000057224 -0.000016759 0.000036033 14 6 -0.000060953 0.000041340 -0.000031457 15 1 -0.000061238 -0.000043195 0.000132219 16 1 -0.000027260 0.000022236 -0.000043637 17 1 0.000026676 -0.000006726 0.000084903 18 1 -0.000043316 -0.000064167 0.000006691 19 1 0.000052748 -0.000010353 0.000021540 20 1 0.000114981 -0.000043965 -0.000089262 21 7 0.000717581 -0.000233207 0.000487309 22 7 -0.000527023 -0.000181986 0.000192626 23 6 0.000218343 0.000125745 -0.000265081 24 6 -0.000041004 0.000038209 -0.000007664 25 6 0.000000270 -0.000004233 0.000021152 26 6 -0.000013853 -0.000007558 -0.000028557 27 6 0.000016806 -0.000008807 -0.000003945 28 6 -0.000015300 0.000017525 0.000001053 29 1 -0.000006872 -0.000001829 0.000002079 30 1 -0.000002889 -0.000004217 0.000002200 31 1 -0.000001962 -0.000005431 0.000004539 32 1 -0.000003920 0.000002914 -0.000004083 33 1 -0.000013749 -0.000002409 -0.000014390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717581 RMS 0.000142242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790340 RMS 0.000098132 Search for a local minimum. Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.96D-06 DEPred=-1.05D-05 R= 1.87D-01 Trust test= 1.87D-01 RLast= 8.47D-02 DXMaxT set to 5.25D-01 ITU= 0 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00116 0.00264 0.00725 0.00995 0.01291 Eigenvalues --- 0.01463 0.01600 0.01634 0.01851 0.01989 Eigenvalues --- 0.02016 0.02111 0.02142 0.02160 0.02185 Eigenvalues --- 0.02187 0.02206 0.02212 0.02227 0.02243 Eigenvalues --- 0.02244 0.02363 0.02795 0.05077 0.06734 Eigenvalues --- 0.07252 0.07309 0.07636 0.07666 0.08037 Eigenvalues --- 0.09165 0.15636 0.15923 0.15960 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16039 0.16073 0.16553 Eigenvalues --- 0.16845 0.17822 0.20845 0.21954 0.21999 Eigenvalues --- 0.22041 0.23023 0.23366 0.24408 0.25010 Eigenvalues --- 0.25044 0.25480 0.26365 0.28415 0.32602 Eigenvalues --- 0.33189 0.33460 0.34292 0.34532 0.34592 Eigenvalues --- 0.35021 0.35109 0.35258 0.35329 0.35504 Eigenvalues --- 0.35524 0.35610 0.35632 0.35654 0.35682 Eigenvalues --- 0.35801 0.35815 0.36036 0.36216 0.36672 Eigenvalues --- 0.37750 0.40114 0.42017 0.42694 0.43324 Eigenvalues --- 0.46021 0.46170 0.47155 0.48633 0.53003 Eigenvalues --- 0.57380 0.61749 0.86971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.75585073D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43637 2.27928 -2.00000 0.03920 -0.91417 RFO-DIIS coefs: 0.32825 -0.03363 -0.39553 0.26023 Iteration 1 RMS(Cart)= 0.04743156 RMS(Int)= 0.00055392 Iteration 2 RMS(Cart)= 0.00108070 RMS(Int)= 0.00000806 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81455 0.00011 0.00020 0.00081 0.00101 2.81556 R2 2.81599 0.00003 -0.00081 0.00093 0.00012 2.81611 R3 2.08251 0.00004 0.00025 -0.00038 -0.00013 2.08239 R4 2.81944 -0.00051 -0.00168 -0.00006 -0.00175 2.81769 R5 2.52992 0.00000 0.00031 -0.00022 0.00009 2.53001 R6 2.04724 -0.00004 0.00002 -0.00017 -0.00015 2.04710 R7 2.74470 0.00001 -0.00042 0.00017 -0.00025 2.74445 R8 2.03853 0.00002 0.00002 -0.00006 -0.00004 2.03850 R9 2.74453 0.00015 0.00017 -0.00030 -0.00013 2.74440 R10 2.48370 -0.00007 0.00109 -0.00116 -0.00007 2.48363 R11 2.53024 -0.00008 0.00056 -0.00066 -0.00010 2.53014 R12 2.03871 -0.00005 0.00000 -0.00009 -0.00009 2.03862 R13 2.04711 0.00001 0.00023 -0.00029 -0.00006 2.04704 R14 2.78331 -0.00001 0.00025 -0.00055 -0.00030 2.78300 R15 2.78595 -0.00015 -0.00004 -0.00136 -0.00141 2.78455 R16 2.06192 -0.00002 0.00012 -0.00010 0.00002 2.06194 R17 2.04962 -0.00002 -0.00009 0.00010 0.00001 2.04963 R18 2.05311 0.00007 0.00011 0.00010 0.00021 2.05332 R19 2.05142 -0.00012 -0.00037 -0.00043 -0.00080 2.05062 R20 2.05192 -0.00004 0.00029 -0.00036 -0.00007 2.05185 R21 2.06158 -0.00001 0.00018 -0.00014 0.00004 2.06162 R22 2.34412 0.00032 0.00092 0.00022 0.00114 2.34526 R23 2.69346 0.00014 -0.00125 -0.00012 -0.00137 2.69209 R24 2.64565 0.00004 0.00045 0.00014 0.00059 2.64624 R25 2.63631 0.00001 0.00039 0.00011 0.00051 2.63682 R26 2.61827 0.00001 -0.00035 0.00020 -0.00016 2.61811 R27 2.04351 -0.00002 -0.00008 0.00003 -0.00005 2.04346 R28 2.64059 0.00002 0.00006 0.00007 0.00013 2.64072 R29 2.04692 0.00000 -0.00000 0.00001 0.00001 2.04693 R30 2.62844 -0.00002 -0.00007 0.00003 -0.00004 2.62840 R31 2.04706 -0.00000 -0.00000 0.00002 0.00002 2.04708 R32 2.62764 -0.00002 -0.00030 0.00016 -0.00014 2.62749 R33 2.04617 0.00000 -0.00001 0.00001 -0.00000 2.04616 R34 2.04650 -0.00000 0.00002 -0.00002 0.00000 2.04650 A1 1.97852 0.00000 -0.00019 0.00023 0.00005 1.97856 A2 1.88572 0.00002 0.00151 -0.00056 0.00095 1.88667 A3 1.91350 0.00005 -0.00102 -0.00073 -0.00174 1.91176 A4 1.88150 -0.00000 0.00022 0.00297 0.00318 1.88468 A5 1.91696 -0.00020 -0.00267 -0.00137 -0.00402 1.91294 A6 1.88493 0.00014 0.00237 -0.00050 0.00187 1.88680 A7 2.15094 0.00001 0.00035 -0.00001 0.00033 2.15127 A8 2.04032 0.00003 -0.00042 0.00011 -0.00029 2.04003 A9 2.09187 -0.00005 0.00006 -0.00010 -0.00002 2.09184 A10 2.11096 -0.00002 0.00013 -0.00047 -0.00036 2.11061 A11 2.08387 -0.00004 -0.00028 -0.00028 -0.00054 2.08333 A12 2.08747 0.00005 0.00007 0.00077 0.00085 2.08832 A13 2.05992 -0.00001 -0.00030 0.00106 0.00074 2.06066 A14 2.11422 -0.00011 -0.00083 0.00045 -0.00038 2.11384 A15 2.10897 0.00013 0.00114 -0.00150 -0.00035 2.10861 A16 2.11160 0.00004 0.00020 -0.00024 -0.00006 2.11155 A17 2.08698 0.00000 0.00057 -0.00033 0.00024 2.08722 A18 2.08418 -0.00004 -0.00075 0.00055 -0.00020 2.08398 A19 2.15036 -0.00002 0.00026 0.00000 0.00028 2.15063 A20 2.03954 0.00007 0.00024 0.00067 0.00094 2.04048 A21 2.09285 -0.00005 -0.00051 -0.00071 -0.00120 2.09165 A22 2.14550 0.00002 0.00019 0.00071 0.00090 2.14640 A23 2.13783 0.00010 0.00152 -0.00125 0.00027 2.13810 A24 1.99985 -0.00012 -0.00172 0.00054 -0.00118 1.99868 A25 1.92036 0.00002 0.00021 0.00021 0.00043 1.92079 A26 1.93843 -0.00006 0.00126 -0.00115 0.00011 1.93855 A27 1.88251 0.00003 0.00035 -0.00047 -0.00011 1.88240 A28 1.92316 0.00000 -0.00057 0.00016 -0.00040 1.92276 A29 1.90456 -0.00002 -0.00066 0.00029 -0.00035 1.90420 A30 1.89389 0.00003 -0.00065 0.00097 0.00032 1.89421 A31 1.93592 -0.00009 0.00079 -0.00080 -0.00000 1.93591 A32 1.88357 -0.00000 0.00005 -0.00005 0.00001 1.88358 A33 1.92215 0.00004 0.00038 -0.00059 -0.00020 1.92194 A34 1.89438 -0.00001 -0.00078 0.00065 -0.00013 1.89425 A35 1.92302 0.00008 -0.00019 0.00076 0.00057 1.92359 A36 1.90390 -0.00002 -0.00031 0.00003 -0.00026 1.90363 A37 1.96069 0.00009 0.00011 0.00223 0.00234 1.96303 A38 2.02584 0.00022 0.00156 -0.00143 0.00013 2.02597 A39 2.17321 0.00014 0.00066 0.00026 0.00092 2.17413 A40 2.00875 -0.00010 -0.00045 0.00033 -0.00012 2.00863 A41 2.10123 -0.00004 -0.00021 -0.00058 -0.00080 2.10043 A42 2.08250 0.00000 0.00002 0.00035 0.00037 2.08287 A43 2.09066 0.00000 -0.00008 -0.00032 -0.00039 2.09026 A44 2.11003 -0.00001 0.00006 -0.00003 0.00002 2.11005 A45 2.10088 0.00001 -0.00006 0.00007 0.00001 2.10089 A46 2.09036 0.00000 0.00019 0.00011 0.00030 2.09066 A47 2.09194 -0.00001 -0.00012 -0.00018 -0.00031 2.09164 A48 2.09784 -0.00001 0.00028 -0.00029 -0.00001 2.09784 A49 2.09112 0.00000 -0.00011 0.00008 -0.00003 2.09109 A50 2.09422 0.00000 -0.00017 0.00021 0.00004 2.09426 A51 2.09045 0.00000 -0.00018 0.00012 -0.00006 2.09039 A52 2.09879 0.00000 -0.00006 -0.00014 -0.00020 2.09859 A53 2.09394 -0.00000 0.00024 0.00002 0.00027 2.09421 A54 2.09347 0.00004 0.00016 0.00033 0.00049 2.09396 A55 2.07520 -0.00001 -0.00044 -0.00028 -0.00072 2.07448 A56 2.11452 -0.00002 0.00029 -0.00006 0.00023 2.11475 D1 -0.09696 -0.00004 0.00502 0.00529 0.01031 -0.08665 D2 3.05632 -0.00004 0.00332 0.00557 0.00888 3.06519 D3 1.98702 -0.00002 0.00619 0.00877 0.01497 2.00200 D4 -1.14288 -0.00002 0.00449 0.00905 0.01354 -1.12935 D5 -2.24594 0.00018 0.00933 0.00745 0.01679 -2.22915 D6 0.90733 0.00018 0.00763 0.00773 0.01536 0.92269 D7 0.08040 0.00001 -0.00547 -0.00418 -0.00965 0.07075 D8 -3.09297 0.00000 -0.00331 -0.00578 -0.00906 -3.10202 D9 -2.00600 -0.00003 -0.00739 -0.00564 -0.01303 -2.01903 D10 1.10382 -0.00003 -0.00523 -0.00723 -0.01244 1.09138 D11 2.22748 -0.00008 -0.00888 -0.00599 -0.01487 2.21261 D12 -0.94589 -0.00009 -0.00671 -0.00759 -0.01428 -0.96017 D13 -2.12287 0.00006 0.05699 0.01187 0.06884 -2.05403 D14 1.97541 0.00016 0.05968 0.01303 0.07273 2.04814 D15 -0.07216 0.00019 0.05956 0.01052 0.07008 -0.00208 D16 0.05147 0.00008 -0.00016 -0.00014 -0.00032 0.05115 D17 -3.13531 0.00003 -0.00180 0.00035 -0.00147 -3.13678 D18 -3.10214 0.00008 0.00159 -0.00043 0.00116 -3.10099 D19 -0.00573 0.00003 -0.00005 0.00007 0.00001 -0.00573 D20 0.01782 -0.00008 -0.00461 -0.00633 -0.01095 0.00687 D21 -3.13703 -0.00005 -0.00440 -0.00572 -0.01013 3.13603 D22 -3.07850 -0.00003 -0.00295 -0.00680 -0.00976 -3.08826 D23 0.04984 -0.00000 -0.00275 -0.00619 -0.00894 0.04090 D24 -0.03393 0.00005 0.00419 0.00741 0.01160 -0.02233 D25 3.13911 0.00009 0.00373 0.00840 0.01214 -3.13193 D26 3.12088 0.00002 0.00400 0.00679 0.01078 3.13166 D27 0.01073 0.00006 0.00354 0.00778 0.01133 0.02205 D28 0.11501 -0.00000 0.00011 -0.00191 -0.00181 0.11320 D29 -3.02448 0.00003 0.00092 -0.00094 -0.00002 -3.02450 D30 -3.04021 0.00003 0.00030 -0.00127 -0.00096 -3.04117 D31 0.10349 0.00006 0.00112 -0.00030 0.00083 0.10431 D32 -0.01923 -0.00001 0.00104 -0.00203 -0.00099 -0.02023 D33 -3.12812 -0.00001 -0.00126 -0.00041 -0.00164 -3.12976 D34 3.09097 -0.00006 0.00151 -0.00304 -0.00153 3.08944 D35 -0.01792 -0.00006 -0.00078 -0.00142 -0.00218 -0.02010 D36 -1.56292 0.00000 0.00143 0.00506 0.00649 -1.55643 D37 0.57124 -0.00002 0.00171 0.00464 0.00635 0.57759 D38 2.64447 0.00000 0.00187 0.00487 0.00674 2.65122 D39 1.57672 -0.00002 0.00068 0.00416 0.00484 1.58155 D40 -2.57230 -0.00005 0.00096 0.00373 0.00469 -2.56761 D41 -0.49907 -0.00002 0.00112 0.00396 0.00508 -0.49398 D42 0.67654 0.00001 -0.01175 -0.01619 -0.02794 0.64859 D43 2.74956 -0.00005 -0.01222 -0.01588 -0.02809 2.72147 D44 -1.45698 -0.00006 -0.01232 -0.01620 -0.02852 -1.48550 D45 -2.46312 0.00004 -0.01101 -0.01529 -0.02629 -2.48941 D46 -0.39009 -0.00003 -0.01147 -0.01498 -0.02645 -0.41653 D47 1.68656 -0.00003 -0.01157 -0.01531 -0.02688 1.65968 D48 3.13997 0.00079 0.00235 -0.00240 -0.00005 3.13992 D49 0.01696 0.00001 -0.00697 -0.00693 -0.01391 0.00305 D50 -3.12608 0.00002 -0.00618 -0.00681 -0.01298 -3.13906 D51 3.14132 0.00001 0.00062 -0.00071 -0.00009 3.14123 D52 0.00046 0.00001 -0.00021 -0.00024 -0.00045 0.00001 D53 0.00125 -0.00001 -0.00022 -0.00084 -0.00106 0.00019 D54 -3.13961 -0.00000 -0.00106 -0.00036 -0.00142 -3.14103 D55 3.14091 -0.00000 -0.00013 0.00087 0.00074 -3.14153 D56 -0.00020 -0.00000 -0.00023 0.00031 0.00008 -0.00012 D57 -0.00207 0.00001 0.00064 0.00099 0.00163 -0.00044 D58 3.14001 0.00001 0.00054 0.00042 0.00096 3.14097 D59 0.00016 0.00000 -0.00031 0.00035 0.00004 0.00019 D60 -3.14107 0.00000 -0.00047 -0.00007 -0.00055 3.14157 D61 3.14100 -0.00000 0.00053 -0.00014 0.00040 3.14140 D62 -0.00022 0.00000 0.00037 -0.00056 -0.00019 -0.00041 D63 -0.00075 0.00000 0.00043 -0.00000 0.00043 -0.00032 D64 -3.14155 -0.00000 0.00006 -0.00042 -0.00036 3.14128 D65 3.14048 0.00000 0.00059 0.00042 0.00101 3.14149 D66 -0.00033 -0.00000 0.00022 0.00001 0.00023 -0.00010 D67 -0.00007 -0.00000 -0.00001 0.00014 0.00014 0.00006 D68 -3.14087 -0.00001 -0.00021 -0.00008 -0.00029 -3.14117 D69 3.14073 0.00000 0.00036 0.00056 0.00092 -3.14153 D70 -0.00007 -0.00000 0.00016 0.00033 0.00049 0.00042 D71 0.00147 -0.00000 -0.00052 -0.00063 -0.00116 0.00031 D72 -3.14062 -0.00001 -0.00042 -0.00006 -0.00048 -3.14109 D73 -3.14091 0.00000 -0.00032 -0.00041 -0.00073 3.14155 D74 0.00019 -0.00000 -0.00022 0.00017 -0.00005 0.00014 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.161811 0.001800 NO RMS Displacement 0.047757 0.001200 NO Predicted change in Energy=-2.601635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303048 0.020111 -0.372665 2 6 0 0.099582 -0.103916 1.098088 3 6 0 1.105891 -0.103528 1.981147 4 6 0 2.479246 0.084154 1.547732 5 6 0 2.727758 0.279953 0.130341 6 6 0 1.723073 0.261984 -0.754489 7 1 0 1.930758 0.399107 -1.808762 8 1 0 3.739498 0.412765 -0.219711 9 7 0 3.469243 0.091367 2.412132 10 6 0 3.289486 -0.223466 3.839513 11 1 0 3.051155 0.684465 4.395773 12 1 0 2.509469 -0.963834 3.980299 13 1 0 4.225081 -0.632683 4.210781 14 6 0 4.853081 0.421501 2.028381 15 1 0 4.870820 1.209231 1.282257 16 1 0 5.370577 0.774470 2.915263 17 1 0 5.359846 -0.467483 1.650102 18 1 0 0.886839 -0.201643 3.032832 19 1 0 -0.921624 -0.207629 1.444312 20 1 0 -0.020121 -0.922255 -0.843627 21 7 0 -0.552025 1.120367 -0.903271 22 7 0 -1.391390 0.715642 -1.722960 23 6 0 -2.252451 1.705473 -2.278183 24 6 0 -2.203239 3.068871 -1.962499 25 6 0 -3.094839 3.938723 -2.569020 26 6 0 -4.034398 3.461211 -3.486608 27 6 0 -4.081496 2.106648 -3.798879 28 6 0 -3.189832 1.227443 -3.194583 29 1 0 -3.206193 0.168628 -3.421398 30 1 0 -4.808968 1.735953 -4.510068 31 1 0 -4.727420 4.149374 -3.955241 32 1 0 -3.063187 4.994766 -2.330134 33 1 0 -1.472611 3.429193 -1.251391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489931 0.000000 3 C 2.490036 1.338825 0.000000 4 C 2.903079 2.429063 1.452300 0.000000 5 C 2.489930 2.826870 2.490580 1.452272 0.000000 6 C 1.490223 2.490310 2.828112 2.429741 1.338895 7 H 2.203509 3.472177 3.911069 3.415566 2.099888 8 H 3.462190 3.905450 3.470767 2.195468 1.078793 9 N 4.217222 3.622080 2.410220 1.314280 2.406643 10 C 5.169196 4.207754 2.869842 2.450179 3.785092 11 H 5.543597 4.495337 3.199281 2.966275 4.296757 12 H 4.978428 3.854109 2.589742 2.648882 4.051769 13 H 6.067657 5.195016 3.870480 3.263989 4.441269 14 C 5.160323 4.872090 3.784087 2.445387 2.852996 15 H 5.001732 4.952069 4.048021 2.656295 2.604455 16 H 6.087642 5.644207 4.453201 3.272075 3.871025 17 H 5.468139 5.301629 4.282310 2.934730 3.129891 18 H 3.462282 2.091067 1.078727 2.196124 3.470644 19 H 2.202973 1.083277 2.099963 3.414930 3.909251 20 H 1.101952 2.110513 3.149217 3.602540 3.153531 21 N 1.491058 2.434933 3.544922 4.033579 3.540004 22 N 2.275561 3.294387 4.541791 5.106665 4.537833 23 C 3.605831 4.495014 5.717765 6.297242 5.712756 24 C 4.254877 4.973606 6.047049 6.569316 6.039269 25 C 5.632506 6.324155 7.395265 7.929424 7.387542 26 C 6.352263 7.128770 8.308206 8.898126 8.302378 27 C 5.942794 6.807958 8.074811 8.701728 8.071030 28 C 4.649847 5.569541 6.856596 7.478977 6.853519 29 H 4.650978 5.606084 6.917776 7.551397 6.916575 30 H 6.796685 7.676614 8.972465 9.619951 8.969703 31 H 7.429083 8.180865 9.346411 9.937040 9.340454 32 H 6.317469 6.910309 7.871528 8.358858 7.862471 33 H 3.942964 4.524898 5.438575 5.885707 5.428627 6 7 8 9 10 6 C 0.000000 7 H 1.083249 0.000000 8 H 2.091576 2.407656 0.000000 9 N 3.620180 4.503064 2.665133 0.000000 10 C 4.877926 5.842666 4.133352 1.472701 0.000000 11 H 5.335493 6.311337 4.674434 2.112202 1.091131 12 H 4.953712 5.975429 4.587819 2.119850 1.084616 13 H 5.631552 6.524064 4.577993 2.081029 1.086571 14 C 4.191272 4.823292 2.508797 1.473520 2.478106 15 H 3.867030 4.342196 2.042097 2.119117 3.330585 16 H 5.199424 5.855738 3.552368 2.082029 2.486172 17 H 4.420441 4.947056 2.626132 2.113618 3.023152 18 H 3.906154 4.989159 4.369691 2.672065 2.534546 19 H 3.471265 4.368833 4.987977 4.506194 4.844655 20 H 2.109287 2.546254 4.038104 4.878837 5.776989 21 N 2.436192 2.739405 4.402854 5.312376 6.249568 22 N 3.292965 3.338296 5.355138 6.412055 7.330323 23 C 4.495564 4.407514 6.466208 7.572461 8.477032 24 C 4.975322 4.923536 6.738570 7.757575 8.641346 25 C 6.326390 6.193827 8.041131 9.094019 9.957546 26 C 7.130779 6.911927 8.966554 10.122036 10.994916 27 C 6.809121 6.559227 8.766278 9.982569 10.867651 28 C 5.569812 5.369085 7.584798 8.778906 9.672911 29 H 5.605246 5.389061 7.651994 8.865522 9.750303 30 H 7.677534 7.382961 9.655789 10.915599 11.795753 31 H 8.183244 7.937456 9.980237 11.144332 12.006278 32 H 6.913043 6.806717 8.469069 9.444842 10.278665 33 H 4.526646 4.590752 6.109769 6.998886 7.869993 11 12 13 14 15 11 H 0.000000 12 H 1.784077 0.000000 13 H 1.774036 1.762415 0.000000 14 C 2.986742 3.349874 2.503709 0.000000 15 H 3.644247 4.192567 3.519358 1.085143 0.000000 16 H 2.753130 3.513110 2.229486 1.085795 1.762238 17 H 3.767724 3.714947 2.805719 1.090962 1.784889 18 H 2.706854 2.027697 3.566121 4.138636 4.574624 19 H 5.028909 4.333068 5.858549 5.838164 5.965413 20 H 6.282165 5.447093 6.607014 5.813966 5.743163 21 N 6.422834 6.129103 7.214393 6.188552 5.847365 22 N 7.561486 7.110873 8.280822 7.290576 6.963493 23 C 8.585591 8.304799 9.462138 8.407357 7.978971 24 C 8.586133 8.590062 9.650606 8.528033 8.001813 25 C 9.842346 9.916497 10.974729 9.832415 9.259276 26 C 10.956611 10.870047 12.009528 10.892301 10.349705 27 C 10.956717 10.648206 11.859925 10.799229 10.332825 28 C 9.841659 9.421394 10.643328 9.623790 9.220441 29 H 10.026398 9.419999 10.682513 9.732211 9.404539 30 H 11.924813 11.529732 12.778016 11.740285 11.292775 31 H 11.926913 11.894968 13.026867 11.894821 11.322634 32 H 10.059906 10.314115 11.294716 10.128114 9.504110 33 H 7.738763 7.907353 8.876816 7.734177 7.182389 16 17 18 19 20 16 H 0.000000 17 H 1.772906 0.000000 18 H 4.590264 4.689392 0.000000 19 H 6.536054 6.290209 2.407067 0.000000 20 H 6.787323 5.947230 4.045837 2.560872 0.000000 21 N 7.055358 6.632586 4.394423 2.722374 2.111583 22 N 8.200047 7.639144 5.352504 3.332375 2.310046 23 C 9.270879 8.837433 6.457485 4.391813 3.734462 24 C 9.296211 9.097084 6.722959 4.897382 4.684759 25 C 10.571335 10.425802 8.023536 6.166192 6.004996 26 C 11.690000 11.404922 8.951993 6.889392 6.504963 27 C 11.670308 11.200736 8.756988 6.544595 5.865368 28 C 10.526918 9.971997 7.579065 5.359435 4.493914 29 H 10.680885 9.975057 7.651607 5.388502 4.240988 30 H 12.636579 12.091634 9.648412 7.371811 6.591049 31 H 12.671360 12.429327 9.964157 7.913452 7.586978 32 H 10.791361 10.799349 8.447886 6.774780 6.817705 33 H 8.440248 8.383628 6.091350 4.560359 4.605551 21 22 23 24 25 21 N 0.000000 22 N 1.241058 0.000000 23 C 2.263665 1.424593 0.000000 24 C 2.764984 2.500832 1.400332 0.000000 25 C 4.145329 3.742433 2.404497 1.385446 0.000000 26 C 4.927484 4.199297 2.778173 2.414536 1.397411 27 C 4.670595 3.671649 2.412232 2.797501 2.417135 28 C 3.495654 2.379497 1.395344 2.425335 2.784132 29 H 3.780393 2.545078 2.139733 3.397897 3.866854 30 H 5.613332 4.526461 3.393821 3.880284 3.399720 31 H 5.993607 5.282300 3.861431 3.392639 2.152046 32 H 4.832478 4.634055 3.388132 2.140967 1.083188 33 H 2.509850 2.755419 2.152594 1.081353 2.151137 26 27 28 29 30 26 C 0.000000 27 C 1.390889 0.000000 28 C 2.405887 1.390410 0.000000 29 H 3.395774 2.159761 1.082959 0.000000 30 H 2.150336 1.082783 2.147251 2.492108 0.000000 31 H 1.083266 2.148115 3.388283 4.294817 2.477717 32 H 2.152318 3.396379 3.867303 4.950041 4.291820 33 H 3.399996 3.878802 3.401844 4.283167 4.961584 31 32 33 31 H 0.000000 32 H 2.474940 0.000000 33 H 4.292231 2.478838 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442987 -0.696179 -0.624427 2 6 0 1.206910 -1.309843 0.497952 3 6 0 2.488286 -1.021867 0.757947 4 6 0 3.202368 -0.025652 -0.021038 5 6 0 2.483548 0.654675 -1.083839 6 6 0 1.207358 0.353936 -1.355015 7 1 0 0.692212 0.865206 -2.159163 8 1 0 2.992750 1.392706 -1.683686 9 7 0 4.458416 0.264339 0.235049 10 6 0 5.268723 -0.477964 1.215476 11 1 0 5.163609 -0.028895 2.204341 12 1 0 4.981473 -1.523372 1.247108 13 1 0 6.308017 -0.414663 0.904835 14 6 0 5.169299 1.366710 -0.436281 15 1 0 4.510335 2.214656 -0.592130 16 1 0 5.986389 1.678330 0.207308 17 1 0 5.576354 1.025501 -1.389213 18 1 0 2.982213 -1.507118 1.585123 19 1 0 0.680004 -2.028460 1.113947 20 1 0 0.189011 -1.493193 -1.341757 21 7 0 -0.829289 -0.118188 -0.104337 22 7 0 -1.832100 -0.660018 -0.595270 23 6 0 -3.091985 -0.167023 -0.149054 24 6 0 -3.256433 0.866105 0.781825 25 6 0 -4.535533 1.260836 1.138966 26 6 0 -5.651074 0.634697 0.576584 27 6 0 -5.485532 -0.391166 -0.347955 28 6 0 -4.205038 -0.792756 -0.711688 29 1 0 -4.049994 -1.588604 -1.429594 30 1 0 -6.349419 -0.876546 -0.784446 31 1 0 -6.647062 0.950407 0.862592 32 1 0 -4.671118 2.059204 1.858356 33 1 0 -2.387263 1.344849 1.211560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7067956 0.1573404 0.1567466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.6577694644 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.04D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.985882 0.167441 0.000206 0.000571 Ang= 19.28 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18332352. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 5.82D-15 for 1723 502. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1360 1339. Error on total polarization charges = 0.01656 SCF Done: E(RB3LYP) = -707.345180288 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000257725 0.000078173 -0.000422148 2 6 0.000028930 -0.000070152 -0.000029393 3 6 -0.000111842 0.000155446 -0.000083195 4 6 0.000218127 0.000149236 0.000378231 5 6 -0.000350036 0.000012022 -0.000344190 6 6 0.000177967 -0.000132140 0.000181513 7 1 -0.000109055 -0.000007712 -0.000050732 8 1 -0.000098706 -0.000066880 0.000001851 9 7 -0.000137888 -0.000015234 -0.000195316 10 6 0.000012749 -0.000097401 0.000041786 11 1 0.000030629 0.000030732 -0.000057328 12 1 -0.000060612 -0.000033336 -0.000016733 13 1 -0.000056354 -0.000063598 0.000009573 14 6 0.000228139 0.000157162 0.000042817 15 1 0.000133303 0.000019068 0.000080605 16 1 0.000020500 0.000054700 0.000156676 17 1 -0.000031987 -0.000112902 -0.000058515 18 1 0.000134250 -0.000056796 0.000060904 19 1 -0.000056771 -0.000052386 -0.000000231 20 1 0.000132753 0.000010628 0.000034346 21 7 -0.000223398 0.000148961 -0.000034464 22 7 0.000552793 -0.000337924 0.000549378 23 6 -0.000356204 0.000458954 -0.000370547 24 6 0.000095060 -0.000170270 0.000034548 25 6 -0.000085694 -0.000024964 -0.000041618 26 6 0.000020784 0.000018333 0.000029360 27 6 -0.000000944 0.000045077 -0.000005453 28 6 0.000159731 -0.000056951 0.000113896 29 1 -0.000042917 -0.000012442 -0.000024484 30 1 -0.000000779 -0.000034586 0.000011330 31 1 0.000005937 -0.000009956 -0.000011284 32 1 0.000033966 -0.000007859 0.000018110 33 1 -0.000004708 0.000024997 0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552793 RMS 0.000159570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942350 RMS 0.000161086 Search for a local minimum. Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -2.10D-05 DEPred=-2.60D-05 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.8300D-01 4.5546D-01 Trust test= 8.06D-01 RLast= 1.52D-01 DXMaxT set to 5.25D-01 ITU= 1 0 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00158 0.00345 0.00727 0.00995 0.01308 Eigenvalues --- 0.01499 0.01603 0.01639 0.01964 0.01996 Eigenvalues --- 0.02014 0.02110 0.02159 0.02182 0.02186 Eigenvalues --- 0.02189 0.02206 0.02215 0.02226 0.02243 Eigenvalues --- 0.02252 0.02459 0.02810 0.05248 0.06759 Eigenvalues --- 0.07255 0.07317 0.07640 0.07678 0.08044 Eigenvalues --- 0.08906 0.15536 0.15956 0.15977 0.15993 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16035 0.16068 0.16196 0.16500 Eigenvalues --- 0.16628 0.17898 0.20577 0.21868 0.22002 Eigenvalues --- 0.22074 0.22881 0.23605 0.24534 0.25009 Eigenvalues --- 0.25028 0.25515 0.27425 0.29445 0.32508 Eigenvalues --- 0.33465 0.33592 0.34289 0.34537 0.34596 Eigenvalues --- 0.35089 0.35127 0.35255 0.35365 0.35504 Eigenvalues --- 0.35539 0.35610 0.35632 0.35653 0.35683 Eigenvalues --- 0.35807 0.35983 0.36085 0.36293 0.37002 Eigenvalues --- 0.38243 0.41959 0.42069 0.42713 0.44231 Eigenvalues --- 0.46091 0.46179 0.47155 0.48433 0.53131 Eigenvalues --- 0.56790 0.61160 0.88573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.92402057D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53713 0.50896 1.44756 -0.96916 -0.05953 RFO-DIIS coefs: -0.43113 0.09631 -0.09277 -0.04955 0.01217 Iteration 1 RMS(Cart)= 0.01522628 RMS(Int)= 0.00005755 Iteration 2 RMS(Cart)= 0.00009807 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81556 -0.00001 0.00010 0.00010 0.00020 2.81576 R2 2.81611 -0.00009 -0.00034 0.00036 0.00002 2.81614 R3 2.08239 -0.00006 0.00031 -0.00022 0.00010 2.08249 R4 2.81769 -0.00016 -0.00097 -0.00041 -0.00138 2.81631 R5 2.53001 0.00005 0.00014 -0.00013 0.00001 2.53002 R6 2.04710 0.00006 0.00010 -0.00002 0.00008 2.04718 R7 2.74445 0.00002 -0.00028 0.00033 0.00005 2.74450 R8 2.03850 0.00004 0.00016 -0.00011 0.00006 2.03856 R9 2.74440 0.00026 -0.00003 0.00040 0.00037 2.74476 R10 2.48363 0.00011 0.00057 -0.00042 0.00015 2.48378 R11 2.53014 -0.00009 0.00029 -0.00036 -0.00007 2.53007 R12 2.03862 -0.00010 0.00003 -0.00012 -0.00010 2.03853 R13 2.04704 0.00003 0.00018 -0.00007 0.00011 2.04715 R14 2.78300 0.00002 0.00004 0.00009 0.00013 2.78314 R15 2.78455 0.00030 0.00059 0.00004 0.00063 2.78518 R16 2.06194 -0.00001 0.00004 -0.00006 -0.00002 2.06192 R17 2.04963 0.00006 0.00006 -0.00007 -0.00002 2.04961 R18 2.05332 -0.00002 0.00000 -0.00005 -0.00005 2.05327 R19 2.05062 -0.00004 0.00025 -0.00016 0.00009 2.05071 R20 2.05185 0.00015 0.00024 0.00000 0.00024 2.05210 R21 2.06162 0.00010 0.00011 -0.00001 0.00010 2.06172 R22 2.34526 -0.00041 0.00023 -0.00039 -0.00015 2.34511 R23 2.69209 0.00036 -0.00042 0.00102 0.00060 2.69269 R24 2.64624 -0.00016 -0.00006 -0.00021 -0.00027 2.64597 R25 2.63682 -0.00013 0.00002 -0.00020 -0.00019 2.63663 R26 2.61811 0.00002 -0.00005 0.00011 0.00006 2.61817 R27 2.04346 0.00000 -0.00002 0.00001 -0.00001 2.04345 R28 2.64072 -0.00002 -0.00005 -0.00002 -0.00007 2.64065 R29 2.04693 -0.00000 -0.00001 0.00001 -0.00000 2.04693 R30 2.62840 -0.00000 -0.00002 0.00002 0.00000 2.62840 R31 2.04708 -0.00001 0.00001 -0.00001 0.00000 2.04708 R32 2.62749 -0.00001 -0.00005 0.00007 0.00002 2.62751 R33 2.04616 0.00001 -0.00001 0.00002 0.00001 2.04617 R34 2.04650 0.00002 -0.00004 0.00005 0.00001 2.04651 A1 1.97856 -0.00005 -0.00036 -0.00005 -0.00042 1.97815 A2 1.88667 -0.00000 -0.00039 -0.00015 -0.00053 1.88614 A3 1.91176 0.00004 0.00018 -0.00002 0.00015 1.91191 A4 1.88468 -0.00007 -0.00051 -0.00014 -0.00065 1.88403 A5 1.91294 0.00008 0.00042 -0.00003 0.00039 1.91333 A6 1.88680 -0.00001 0.00071 0.00040 0.00111 1.88791 A7 2.15127 -0.00001 0.00007 -0.00005 0.00001 2.15128 A8 2.04003 -0.00001 -0.00017 0.00004 -0.00013 2.03990 A9 2.09184 0.00002 0.00010 0.00001 0.00011 2.09195 A10 2.11061 0.00015 0.00018 0.00027 0.00044 2.11105 A11 2.08333 0.00007 0.00001 0.00013 0.00014 2.08346 A12 2.08832 -0.00022 -0.00014 -0.00034 -0.00048 2.08784 A13 2.06066 -0.00025 -0.00024 -0.00040 -0.00065 2.06001 A14 2.11384 -0.00048 -0.00067 0.00010 -0.00057 2.11327 A15 2.10861 0.00074 0.00092 0.00032 0.00124 2.10985 A16 2.11155 0.00009 -0.00004 0.00024 0.00020 2.11175 A17 2.08722 -0.00002 0.00027 -0.00038 -0.00011 2.08711 A18 2.08398 -0.00007 -0.00023 0.00010 -0.00013 2.08385 A19 2.15063 0.00008 0.00025 -0.00002 0.00023 2.15087 A20 2.04048 -0.00016 -0.00020 -0.00017 -0.00037 2.04011 A21 2.09165 0.00008 -0.00004 0.00016 0.00012 2.09177 A22 2.14640 -0.00063 -0.00074 -0.00009 -0.00083 2.14557 A23 2.13810 0.00088 0.00095 0.00058 0.00153 2.13963 A24 1.99868 -0.00025 -0.00021 -0.00049 -0.00070 1.99798 A25 1.92079 -0.00010 -0.00008 -0.00039 -0.00048 1.92031 A26 1.93855 -0.00004 0.00021 -0.00016 0.00006 1.93860 A27 1.88240 0.00008 0.00013 0.00005 0.00018 1.88258 A28 1.92276 0.00005 0.00007 0.00018 0.00026 1.92302 A29 1.90420 0.00003 -0.00001 0.00016 0.00015 1.90435 A30 1.89421 -0.00002 -0.00033 0.00016 -0.00016 1.89405 A31 1.93591 0.00023 0.00056 0.00022 0.00078 1.93669 A32 1.88358 -0.00011 -0.00018 -0.00032 -0.00051 1.88307 A33 1.92194 -0.00013 0.00022 -0.00054 -0.00032 1.92163 A34 1.89425 -0.00006 -0.00032 0.00015 -0.00017 1.89408 A35 1.92359 -0.00001 -0.00032 0.00036 0.00004 1.92364 A36 1.90363 0.00008 0.00004 0.00012 0.00016 1.90379 A37 1.96303 -0.00094 -0.00015 -0.00139 -0.00154 1.96149 A38 2.02597 0.00030 0.00032 0.00003 0.00035 2.02632 A39 2.17413 0.00000 -0.00014 0.00004 -0.00011 2.17402 A40 2.00863 -0.00012 -0.00027 0.00002 -0.00025 2.00838 A41 2.10043 0.00011 0.00041 -0.00005 0.00036 2.10079 A42 2.08287 -0.00005 -0.00025 0.00005 -0.00020 2.08267 A43 2.09026 0.00005 0.00012 0.00009 0.00021 2.09047 A44 2.11005 0.00000 0.00013 -0.00014 -0.00001 2.11004 A45 2.10089 0.00001 -0.00006 0.00007 0.00001 2.10090 A46 2.09066 -0.00004 0.00007 -0.00021 -0.00014 2.09052 A47 2.09164 0.00003 -0.00001 0.00014 0.00013 2.09176 A48 2.09784 -0.00002 0.00022 -0.00020 0.00003 2.09786 A49 2.09109 0.00002 -0.00009 0.00013 0.00004 2.09113 A50 2.09426 -0.00000 -0.00013 0.00007 -0.00007 2.09420 A51 2.09039 -0.00001 -0.00006 0.00006 -0.00000 2.09039 A52 2.09859 0.00004 -0.00003 0.00013 0.00010 2.09869 A53 2.09421 -0.00003 0.00009 -0.00019 -0.00010 2.09411 A54 2.09396 -0.00004 -0.00027 0.00007 -0.00020 2.09376 A55 2.07448 0.00006 0.00005 0.00024 0.00029 2.07476 A56 2.11475 -0.00003 0.00022 -0.00031 -0.00009 2.11466 D1 -0.08665 0.00003 -0.00143 -0.00011 -0.00154 -0.08819 D2 3.06519 0.00008 -0.00118 0.00072 -0.00046 3.06473 D3 2.00200 -0.00008 -0.00256 -0.00042 -0.00298 1.99902 D4 -1.12935 -0.00004 -0.00231 0.00041 -0.00190 -1.13124 D5 -2.22915 -0.00007 -0.00184 -0.00003 -0.00187 -2.23102 D6 0.92269 -0.00003 -0.00159 0.00080 -0.00079 0.92190 D7 0.07075 -0.00002 0.00151 0.00063 0.00213 0.07289 D8 -3.10202 -0.00005 0.00195 -0.00061 0.00135 -3.10067 D9 -2.01903 0.00006 0.00256 0.00093 0.00350 -2.01553 D10 1.09138 0.00003 0.00301 -0.00030 0.00272 1.09409 D11 2.21261 0.00007 0.00178 0.00055 0.00233 2.21493 D12 -0.96017 0.00003 0.00222 -0.00068 0.00154 -0.95863 D13 -2.05403 0.00003 0.01532 -0.00016 0.01516 -2.03888 D14 2.04814 0.00001 0.01538 -0.00007 0.01531 2.06345 D15 -0.00208 0.00005 0.01535 -0.00011 0.01524 0.01316 D16 0.05115 -0.00004 -0.00105 -0.00012 -0.00117 0.04998 D17 -3.13678 0.00007 0.00022 0.00117 0.00138 -3.13540 D18 -3.10099 -0.00009 -0.00130 -0.00098 -0.00228 -3.10327 D19 -0.00573 0.00003 -0.00004 0.00031 0.00027 -0.00546 D20 0.00687 0.00004 0.00352 -0.00009 0.00343 0.01030 D21 3.13603 0.00020 0.00382 0.00189 0.00571 -3.14145 D22 -3.08826 -0.00008 0.00225 -0.00139 0.00085 -3.08741 D23 0.04090 0.00007 0.00255 0.00059 0.00314 0.04404 D24 -0.02233 -0.00003 -0.00345 0.00058 -0.00286 -0.02519 D25 -3.13193 0.00007 -0.00364 0.00196 -0.00168 -3.13361 D26 3.13166 -0.00018 -0.00374 -0.00139 -0.00513 3.12653 D27 0.02205 -0.00008 -0.00394 -0.00001 -0.00395 0.01811 D28 0.11320 0.00001 0.00078 0.00013 0.00091 0.11411 D29 -3.02450 -0.00004 -0.00047 -0.00039 -0.00086 -3.02536 D30 -3.04117 0.00016 0.00108 0.00216 0.00325 -3.03792 D31 0.10431 0.00011 -0.00016 0.00164 0.00148 0.10579 D32 -0.02023 0.00002 0.00090 -0.00087 0.00003 -0.02019 D33 -3.12976 0.00006 0.00044 0.00040 0.00085 -3.12891 D34 3.08944 -0.00008 0.00110 -0.00225 -0.00114 3.08829 D35 -0.02010 -0.00004 0.00064 -0.00098 -0.00033 -0.02043 D36 -1.55643 -0.00004 -0.00480 0.00017 -0.00464 -1.56107 D37 0.57759 -0.00007 -0.00462 0.00002 -0.00460 0.57299 D38 2.65122 -0.00007 -0.00482 0.00017 -0.00465 2.64656 D39 1.58155 0.00000 -0.00365 0.00065 -0.00299 1.57856 D40 -2.56761 -0.00002 -0.00347 0.00051 -0.00296 -2.57057 D41 -0.49398 -0.00002 -0.00366 0.00065 -0.00301 -0.49699 D42 0.64859 0.00007 0.00575 0.00022 0.00598 0.65457 D43 2.72147 0.00007 0.00557 0.00034 0.00591 2.72738 D44 -1.48550 0.00002 0.00563 -0.00002 0.00561 -1.47989 D45 -2.48941 0.00003 0.00460 -0.00026 0.00434 -2.48507 D46 -0.41653 0.00002 0.00442 -0.00015 0.00428 -0.41226 D47 1.65968 -0.00002 0.00448 -0.00050 0.00398 1.66366 D48 3.13992 0.00027 0.00198 -0.00058 0.00139 3.14132 D49 0.00305 0.00005 0.00248 0.00022 0.00270 0.00575 D50 -3.13906 0.00006 0.00240 0.00038 0.00277 -3.13629 D51 3.14123 0.00001 0.00024 -0.00003 0.00021 3.14144 D52 0.00001 0.00001 -0.00009 0.00019 0.00010 0.00012 D53 0.00019 -0.00000 0.00033 -0.00020 0.00013 0.00032 D54 -3.14103 -0.00000 -0.00001 0.00003 0.00002 -3.14100 D55 -3.14153 -0.00001 -0.00040 0.00009 -0.00031 3.14134 D56 -0.00012 0.00000 -0.00006 0.00006 0.00000 -0.00012 D57 -0.00044 0.00000 -0.00047 0.00024 -0.00024 -0.00068 D58 3.14097 0.00001 -0.00013 0.00021 0.00007 3.14104 D59 0.00019 0.00000 -0.00009 0.00005 -0.00003 0.00016 D60 3.14157 0.00001 0.00006 0.00012 0.00018 -3.14144 D61 3.14140 -0.00000 0.00025 -0.00018 0.00008 3.14148 D62 -0.00041 0.00001 0.00040 -0.00011 0.00029 -0.00012 D63 -0.00032 0.00000 -0.00001 0.00005 0.00004 -0.00028 D64 3.14128 0.00000 0.00015 -0.00000 0.00014 3.14142 D65 3.14149 -0.00000 -0.00015 -0.00001 -0.00017 3.14132 D66 -0.00010 -0.00000 0.00000 -0.00007 -0.00006 -0.00017 D67 0.00006 -0.00001 -0.00013 -0.00001 -0.00015 -0.00008 D68 -3.14117 -0.00001 -0.00000 -0.00016 -0.00016 -3.14133 D69 -3.14153 -0.00001 -0.00029 0.00004 -0.00025 3.14140 D70 0.00042 -0.00001 -0.00016 -0.00011 -0.00027 0.00015 D71 0.00031 0.00000 0.00037 -0.00013 0.00024 0.00056 D72 -3.14109 -0.00001 0.00002 -0.00010 -0.00007 -3.14117 D73 3.14155 0.00001 0.00024 0.00001 0.00026 -3.14138 D74 0.00014 -0.00000 -0.00011 0.00005 -0.00006 0.00008 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.051221 0.001800 NO RMS Displacement 0.015230 0.001200 NO Predicted change in Energy=-8.763653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310541 0.030213 -0.379297 2 6 0 0.103272 -0.097037 1.090755 3 6 0 1.107261 -0.098074 1.976460 4 6 0 2.482032 0.089658 1.547495 5 6 0 2.733649 0.291487 0.131299 6 6 0 1.731301 0.275601 -0.756160 7 1 0 1.941475 0.416454 -1.809507 8 1 0 3.746109 0.426072 -0.215826 9 7 0 3.469594 0.088917 2.414827 10 6 0 3.284028 -0.236431 3.839177 11 1 0 3.049830 0.668669 4.401753 12 1 0 2.499120 -0.973096 3.971898 13 1 0 4.215963 -0.654471 4.209741 14 6 0 4.856392 0.417393 2.039144 15 1 0 4.880821 1.213920 1.302538 16 1 0 5.372342 0.757380 2.932135 17 1 0 5.360136 -0.469607 1.652127 18 1 0 0.885718 -0.199810 3.027310 19 1 0 -0.918792 -0.202979 1.433887 20 1 0 -0.008237 -0.912693 -0.852289 21 7 0 -0.545084 1.128917 -0.910172 22 7 0 -1.391784 0.719415 -1.719760 23 6 0 -2.254654 1.706657 -2.277595 24 6 0 -2.197399 3.073006 -1.977031 25 6 0 -3.091769 3.939508 -2.584338 26 6 0 -4.041774 3.455569 -3.487633 27 6 0 -4.096699 2.097901 -3.784788 28 6 0 -3.202269 1.222017 -3.179737 29 1 0 -3.224699 0.160889 -3.394946 30 1 0 -4.832361 1.722112 -4.484798 31 1 0 -4.736790 4.141140 -3.957114 32 1 0 -3.053873 4.997943 -2.357239 33 1 0 -1.458747 3.438323 -1.276854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490035 0.000000 3 C 2.490143 1.338831 0.000000 4 C 2.903694 2.429396 1.452326 0.000000 5 C 2.490065 2.826727 2.490284 1.452466 0.000000 6 C 1.490235 2.490066 2.827768 2.430020 1.338856 7 H 2.203323 3.471913 3.910780 3.415912 2.099972 8 H 3.462161 3.905261 3.470500 2.195534 1.078742 9 N 4.217842 3.622136 2.409927 1.314361 2.407728 10 C 5.168002 4.206002 2.868304 2.449762 3.785495 11 H 5.547051 4.497913 3.200549 2.967227 4.298723 12 H 4.972867 3.848188 2.585480 2.647163 4.050232 13 H 6.064683 5.191631 3.867964 3.263096 4.441372 14 C 5.163674 4.874036 3.784920 2.446776 2.856880 15 H 5.011706 4.958673 4.051574 2.660481 2.614007 16 H 6.092306 5.646575 4.453766 3.273679 3.876138 17 H 5.465796 5.299865 4.281375 2.933804 3.128997 18 H 3.462472 2.091179 1.078757 2.195874 3.470318 19 H 2.203014 1.083318 2.100068 3.415282 3.909163 20 H 1.102004 2.110249 3.147978 3.600710 3.152052 21 N 1.490326 2.434551 3.545194 4.035296 3.540627 22 N 2.273708 3.286454 4.536029 5.106662 4.541886 23 C 3.604751 4.489868 5.714588 6.299381 5.717398 24 C 4.254539 4.975296 6.050340 6.574171 6.041285 25 C 5.632095 6.325210 7.398297 7.934774 7.390414 26 C 6.351178 7.124890 8.306459 8.901793 8.307493 27 C 5.941083 6.799149 8.068178 8.703217 8.077903 28 C 4.647870 5.559101 6.848435 7.479321 6.860318 29 H 4.648563 5.591371 6.905429 7.549806 6.924837 30 H 6.794638 7.665284 8.963261 9.620489 8.977725 31 H 7.428058 8.177367 9.345115 9.941158 9.345716 32 H 6.317426 6.914843 7.878158 8.365671 7.863775 33 H 3.943502 4.532577 5.447436 5.892389 5.427859 6 7 8 9 10 6 C 0.000000 7 H 1.083307 0.000000 8 H 2.091424 2.407616 0.000000 9 N 3.621004 4.504156 2.666547 0.000000 10 C 4.877525 5.842630 4.134668 1.472772 0.000000 11 H 5.338266 6.314413 4.676077 2.111916 1.091122 12 H 4.950083 5.972141 4.587995 2.119944 1.084606 13 H 5.630164 6.523152 4.579736 2.081204 1.086544 14 C 4.195238 4.827924 2.513503 1.473853 2.477889 15 H 3.877907 4.354369 2.052732 2.119995 3.329835 16 H 5.205076 5.862614 3.558660 2.082043 2.484239 17 H 4.418555 4.945226 2.626133 2.113720 3.024530 18 H 3.905851 4.988908 4.369382 2.671126 2.532264 19 H 3.471071 4.368573 4.987842 4.506149 4.842544 20 H 2.108856 2.546424 4.036396 4.875713 5.771151 21 N 2.435938 2.738500 4.403458 5.315530 6.251606 22 N 3.298356 3.348202 5.361512 6.412903 7.326570 23 C 4.500058 4.414888 6.473017 7.576472 8.477469 24 C 4.975006 4.920936 6.740429 7.765823 8.650241 25 C 6.326804 6.192400 8.044293 9.103305 9.967486 26 C 7.134532 6.917485 8.974057 10.128871 10.999108 27 C 6.816080 6.571799 8.777365 9.985992 10.865039 28 C 5.577593 5.383732 7.595937 8.780479 9.667692 29 H 5.615896 5.410017 7.666113 8.864096 9.739297 30 H 7.686143 7.399107 9.669229 10.917628 11.789835 31 H 8.186861 7.942590 9.987920 11.151990 12.011611 32 H 6.910995 6.800261 8.469203 9.456573 10.293844 33 H 4.522206 4.580058 6.106551 7.009677 7.884891 11 12 13 14 15 11 H 0.000000 12 H 1.784223 0.000000 13 H 1.774101 1.762283 0.000000 14 C 2.984748 3.350482 2.504103 0.000000 15 H 3.640736 4.192973 3.519197 1.085191 0.000000 16 H 2.749856 3.511562 2.227737 1.085923 1.762273 17 H 3.767443 3.717560 2.807969 1.091013 1.784998 18 H 2.706794 2.023187 3.563060 4.138075 4.575404 19 H 5.031696 4.326281 5.854479 5.839859 5.971631 20 H 6.281516 5.437212 6.598082 5.813272 5.750535 21 N 6.430535 6.125377 7.215369 6.195214 5.860355 22 N 7.563295 7.099204 8.276071 7.297964 6.980286 23 C 8.592361 8.296723 9.461995 8.418041 7.998447 24 C 8.602507 8.591740 9.659267 8.540369 8.019537 25 C 9.860177 9.918465 10.984857 9.846580 9.278945 26 C 10.968139 10.864667 12.013834 10.906564 10.372244 27 C 10.960613 10.634944 11.856998 10.812036 10.356553 28 C 9.842455 9.405862 10.637469 9.634633 9.242684 29 H 10.020782 9.397788 10.670498 9.741620 9.427337 30 H 11.925161 11.512188 12.771661 11.753129 11.318014 31 H 11.939856 11.890460 13.032543 11.910103 11.345969 32 H 10.083738 10.322162 11.310417 10.143072 9.522194 33 H 7.761754 7.916738 8.891345 7.746151 7.196622 16 17 18 19 20 16 H 0.000000 17 H 1.773151 0.000000 18 H 4.588581 4.688746 0.000000 19 H 6.537997 6.288375 2.407335 0.000000 20 H 6.786873 5.940358 4.044582 2.561134 0.000000 21 N 7.065217 6.632668 4.395051 2.721803 2.111806 22 N 8.209444 7.640145 5.344778 3.319641 2.308784 23 C 9.285122 8.841034 6.452796 4.382503 3.733482 24 C 9.314666 9.101496 6.727582 4.899109 4.684365 25 C 10.592383 10.431808 8.027760 6.166696 6.004333 26 C 11.709792 11.411401 8.949104 6.881813 6.503551 27 C 11.686607 11.206421 8.746921 6.528990 5.863340 28 C 10.540153 9.976136 7.567077 5.341386 4.491753 29 H 10.690971 9.978470 7.633544 5.363509 4.238315 30 H 12.652177 12.097623 9.634416 7.352063 6.588588 31 H 12.692759 12.436660 9.961858 7.906412 7.585538 32 H 10.814849 10.805770 8.457563 6.780914 6.817359 33 H 8.459718 8.387373 6.103962 4.571515 4.606038 21 22 23 24 25 21 N 0.000000 22 N 1.240977 0.000000 23 C 2.264125 1.424912 0.000000 24 C 2.765468 2.500919 1.400189 0.000000 25 C 4.145824 3.742518 2.404262 1.385476 0.000000 26 C 4.927825 4.199329 2.777892 2.414538 1.397373 27 C 4.670794 3.671666 2.412018 2.797527 2.417122 28 C 3.495744 2.379496 1.395245 2.425372 2.784145 29 H 3.780412 2.545148 2.139826 3.397978 3.866874 30 H 5.613428 4.526413 3.393605 3.880314 3.399743 31 H 5.993976 5.282331 3.861151 3.392661 2.152038 32 H 4.832948 4.634083 3.387869 2.140908 1.083187 33 H 2.510497 2.755561 2.152585 1.081346 2.151153 26 27 28 29 30 26 C 0.000000 27 C 1.390892 0.000000 28 C 2.405893 1.390419 0.000000 29 H 3.395750 2.159717 1.082964 0.000000 30 H 2.150404 1.082788 2.147203 2.491942 0.000000 31 H 1.083267 2.148078 3.388266 4.294747 2.477756 32 H 2.152361 3.396413 3.867316 4.950061 4.291921 33 H 3.399981 3.878821 3.401889 4.283279 4.961608 31 32 33 31 H 0.000000 32 H 2.475060 0.000000 33 H 4.292238 2.478724 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442026 -0.654187 -0.658224 2 6 0 1.202960 -1.323880 0.433882 3 6 0 2.484665 -1.052120 0.709289 4 6 0 3.203198 -0.021891 -0.019813 5 6 0 2.486353 0.713264 -1.047110 6 6 0 1.209667 0.429783 -1.333900 7 1 0 0.696371 0.981947 -2.111842 8 1 0 2.997896 1.478842 -1.609159 9 7 0 4.461529 0.246848 0.248378 10 6 0 5.268011 -0.550848 1.187699 11 1 0 5.170526 -0.149855 2.197772 12 1 0 4.970664 -1.593729 1.168824 13 1 0 6.306791 -0.482440 0.876514 14 6 0 5.180696 1.376529 -0.367140 15 1 0 4.530404 2.238659 -0.474344 16 1 0 6.003972 1.644770 0.288217 17 1 0 5.579794 1.082161 -1.338930 18 1 0 2.976771 -1.579291 1.511560 19 1 0 0.673648 -2.071181 1.012630 20 1 0 0.190071 -1.414423 -1.415173 21 7 0 -0.830231 -0.101619 -0.113153 22 7 0 -1.831259 -0.630493 -0.621345 23 6 0 -3.093196 -0.160184 -0.155836 24 6 0 -3.261248 0.840262 0.809252 25 6 0 -4.541832 1.214858 1.182517 26 6 0 -5.654963 0.600842 0.602366 27 6 0 -5.485609 -0.392639 -0.356224 28 6 0 -4.203646 -0.773798 -0.736427 29 1 0 -4.045743 -1.544395 -1.480777 30 1 0 -6.347605 -0.868764 -0.806443 31 1 0 -6.652128 0.900674 0.901080 32 1 0 -4.680276 1.988105 1.928315 33 1 0 -2.393920 1.309822 1.252609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7134808 0.1572301 0.1565525 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.5760742610 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.04D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999733 -0.023119 0.000144 0.000093 Ang= -2.65 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18140043. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1773 498. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 498. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2459 647. Error on total polarization charges = 0.01661 SCF Done: E(RB3LYP) = -707.345192159 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000048433 0.000034719 0.000032955 2 6 0.000087445 -0.000073021 -0.000006259 3 6 -0.000132288 0.000103818 -0.000052106 4 6 0.000170118 0.000013017 0.000265202 5 6 -0.000152108 -0.000004106 -0.000151048 6 6 0.000151983 -0.000129343 0.000099601 7 1 -0.000082945 -0.000019130 -0.000026734 8 1 0.000037640 0.000016847 0.000018003 9 7 -0.000129004 -0.000004375 -0.000188009 10 6 -0.000030189 -0.000073728 0.000051460 11 1 0.000016727 -0.000000286 -0.000012273 12 1 -0.000020839 -0.000028038 -0.000001401 13 1 -0.000009958 -0.000013584 -0.000014562 14 6 0.000091438 0.000039429 0.000042746 15 1 -0.000004619 -0.000007038 -0.000009244 16 1 0.000028845 0.000044539 0.000034453 17 1 -0.000011660 -0.000051432 -0.000049683 18 1 0.000065429 0.000020363 0.000027843 19 1 -0.000025331 -0.000016995 -0.000017414 20 1 0.000040644 0.000071580 0.000055602 21 7 -0.000292461 0.000042256 -0.000166883 22 7 0.000290742 -0.000087298 0.000139625 23 6 -0.000221184 0.000218989 -0.000126090 24 6 0.000036006 -0.000104201 0.000018644 25 6 -0.000036283 0.000002332 -0.000028227 26 6 -0.000010072 0.000016534 0.000007940 27 6 0.000003481 0.000023682 -0.000010946 28 6 0.000081053 -0.000016118 0.000061769 29 1 -0.000021014 -0.000007676 -0.000012153 30 1 0.000000810 -0.000019972 0.000005457 31 1 0.000004954 -0.000006399 -0.000003640 32 1 0.000018379 -0.000004310 0.000010492 33 1 0.000005829 0.000018946 0.000004880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292461 RMS 0.000085440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252885 RMS 0.000053993 Search for a local minimum. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.19D-05 DEPred=-8.76D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 8.8300D-01 1.0228D-01 Trust test= 1.35D+00 RLast= 3.41D-02 DXMaxT set to 5.25D-01 ITU= 1 1 0 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00210 0.00308 0.00715 0.01047 0.01296 Eigenvalues --- 0.01521 0.01561 0.01605 0.01859 0.01992 Eigenvalues --- 0.02013 0.02107 0.02127 0.02160 0.02186 Eigenvalues --- 0.02190 0.02206 0.02216 0.02227 0.02243 Eigenvalues --- 0.02243 0.02421 0.02779 0.05253 0.06743 Eigenvalues --- 0.07257 0.07342 0.07673 0.07682 0.08100 Eigenvalues --- 0.09676 0.15789 0.15969 0.15978 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16040 0.16044 0.16100 0.16162 0.16573 Eigenvalues --- 0.16806 0.17974 0.21010 0.21954 0.22001 Eigenvalues --- 0.22080 0.23242 0.23781 0.24817 0.25025 Eigenvalues --- 0.25073 0.25794 0.28523 0.31454 0.32943 Eigenvalues --- 0.33395 0.33767 0.34481 0.34543 0.34583 Eigenvalues --- 0.35085 0.35120 0.35262 0.35378 0.35503 Eigenvalues --- 0.35536 0.35610 0.35634 0.35654 0.35683 Eigenvalues --- 0.35808 0.35982 0.36198 0.36741 0.37388 Eigenvalues --- 0.38081 0.41395 0.42050 0.42722 0.45611 Eigenvalues --- 0.46036 0.46199 0.47157 0.48661 0.53020 Eigenvalues --- 0.57613 0.62291 0.88007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.00879035D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75094 -0.14449 0.78429 0.87914 -0.72402 RFO-DIIS coefs: -0.24366 -0.33737 0.05496 -0.03324 0.01348 Iteration 1 RMS(Cart)= 0.01883753 RMS(Int)= 0.00009206 Iteration 2 RMS(Cart)= 0.00017040 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81576 -0.00001 -0.00042 0.00014 -0.00029 2.81547 R2 2.81614 -0.00002 -0.00060 0.00050 -0.00011 2.81603 R3 2.08249 -0.00010 0.00000 -0.00019 -0.00019 2.08230 R4 2.81631 0.00016 0.00141 -0.00039 0.00102 2.81733 R5 2.53002 -0.00001 -0.00005 -0.00002 -0.00007 2.52995 R6 2.04718 0.00002 0.00002 -0.00003 -0.00001 2.04716 R7 2.74450 0.00002 -0.00033 0.00038 0.00006 2.74455 R8 2.03856 0.00001 0.00001 -0.00004 -0.00003 2.03853 R9 2.74476 0.00008 -0.00036 0.00040 0.00004 2.74481 R10 2.48378 -0.00015 0.00029 -0.00050 -0.00021 2.48357 R11 2.53007 -0.00007 0.00015 -0.00022 -0.00008 2.53000 R12 2.03853 0.00003 0.00001 0.00008 0.00008 2.03861 R13 2.04715 0.00001 0.00003 -0.00004 -0.00001 2.04714 R14 2.78314 0.00006 -0.00040 0.00046 0.00005 2.78319 R15 2.78518 0.00010 -0.00015 0.00013 -0.00002 2.78516 R16 2.06192 -0.00001 -0.00002 -0.00002 -0.00003 2.06189 R17 2.04961 0.00003 0.00002 -0.00002 0.00000 2.04961 R18 2.05327 -0.00001 -0.00004 0.00003 -0.00001 2.05326 R19 2.05071 0.00000 0.00015 -0.00012 0.00003 2.05075 R20 2.05210 0.00006 0.00007 -0.00010 -0.00003 2.05207 R21 2.06172 0.00005 -0.00000 0.00001 0.00000 2.06172 R22 2.34511 -0.00015 0.00002 -0.00021 -0.00019 2.34491 R23 2.69269 0.00019 -0.00088 0.00117 0.00030 2.69299 R24 2.64597 -0.00008 0.00018 -0.00024 -0.00005 2.64592 R25 2.63663 -0.00006 0.00014 -0.00022 -0.00008 2.63656 R26 2.61817 0.00003 -0.00000 0.00005 0.00005 2.61822 R27 2.04345 0.00001 -0.00003 0.00004 0.00001 2.04346 R28 2.64065 0.00000 -0.00000 0.00002 0.00001 2.64067 R29 2.04693 -0.00000 0.00000 0.00000 0.00000 2.04693 R30 2.62840 0.00000 -0.00001 0.00002 0.00000 2.62841 R31 2.04708 -0.00001 0.00002 -0.00003 -0.00001 2.04707 R32 2.62751 -0.00000 0.00008 -0.00005 0.00003 2.62754 R33 2.04617 0.00000 0.00000 0.00001 0.00001 2.04618 R34 2.04651 0.00001 -0.00005 0.00006 0.00002 2.04652 A1 1.97815 -0.00003 0.00043 -0.00023 0.00019 1.97834 A2 1.88614 -0.00001 0.00022 -0.00025 -0.00004 1.88610 A3 1.91191 0.00006 0.00001 0.00051 0.00053 1.91244 A4 1.88403 -0.00004 -0.00042 -0.00042 -0.00084 1.88319 A5 1.91333 0.00009 0.00112 -0.00015 0.00098 1.91431 A6 1.88791 -0.00008 -0.00148 0.00056 -0.00093 1.88698 A7 2.15128 0.00002 -0.00023 0.00015 -0.00009 2.15119 A8 2.03990 -0.00003 0.00024 -0.00016 0.00007 2.03997 A9 2.09195 0.00002 -0.00001 0.00002 0.00001 2.09196 A10 2.11105 0.00002 -0.00022 0.00015 -0.00008 2.11097 A11 2.08346 0.00006 0.00015 0.00008 0.00024 2.08370 A12 2.08784 -0.00008 0.00007 -0.00023 -0.00016 2.08769 A13 2.06001 -0.00006 0.00038 -0.00035 0.00003 2.06004 A14 2.11327 -0.00001 -0.00051 0.00076 0.00026 2.11353 A15 2.10985 0.00008 0.00012 -0.00040 -0.00028 2.10957 A16 2.11175 0.00001 -0.00025 0.00021 -0.00004 2.11171 A17 2.08711 -0.00004 0.00050 -0.00065 -0.00015 2.08696 A18 2.08385 0.00002 -0.00024 0.00041 0.00017 2.08402 A19 2.15087 0.00004 -0.00023 0.00008 -0.00015 2.15072 A20 2.04011 -0.00011 0.00004 -0.00029 -0.00024 2.03986 A21 2.09177 0.00007 0.00019 0.00020 0.00039 2.09216 A22 2.14557 -0.00012 -0.00045 0.00054 0.00008 2.14565 A23 2.13963 0.00009 0.00006 -0.00055 -0.00049 2.13915 A24 1.99798 0.00003 0.00040 0.00001 0.00041 1.99838 A25 1.92031 -0.00001 -0.00010 0.00013 0.00003 1.92034 A26 1.93860 -0.00000 0.00027 -0.00026 0.00001 1.93861 A27 1.88258 -0.00001 -0.00013 0.00000 -0.00013 1.88246 A28 1.92302 0.00002 -0.00000 0.00006 0.00005 1.92307 A29 1.90435 0.00001 0.00004 -0.00004 0.00000 1.90435 A30 1.89405 -0.00000 -0.00008 0.00011 0.00003 1.89408 A31 1.93669 -0.00001 0.00025 -0.00078 -0.00052 1.93617 A32 1.88307 0.00003 -0.00008 0.00040 0.00031 1.88339 A33 1.92163 -0.00004 0.00005 -0.00001 0.00004 1.92167 A34 1.89408 -0.00001 0.00000 0.00004 0.00004 1.89412 A35 1.92364 0.00000 -0.00029 0.00028 -0.00001 1.92362 A36 1.90379 0.00003 0.00007 0.00008 0.00015 1.90394 A37 1.96149 -0.00025 0.00000 -0.00034 -0.00034 1.96115 A38 2.02632 0.00016 -0.00014 0.00045 0.00031 2.02664 A39 2.17402 0.00002 -0.00005 0.00008 0.00004 2.17406 A40 2.00838 -0.00006 0.00019 -0.00020 -0.00001 2.00837 A41 2.10079 0.00004 -0.00014 0.00011 -0.00002 2.10076 A42 2.08267 -0.00002 0.00009 -0.00008 0.00001 2.08268 A43 2.09047 0.00003 -0.00021 0.00025 0.00004 2.09051 A44 2.11004 -0.00000 0.00012 -0.00018 -0.00006 2.10999 A45 2.10090 0.00001 -0.00004 0.00006 0.00003 2.10093 A46 2.09052 -0.00002 0.00020 -0.00027 -0.00007 2.09045 A47 2.09176 0.00002 -0.00016 0.00020 0.00004 2.09180 A48 2.09786 -0.00002 0.00005 -0.00013 -0.00007 2.09779 A49 2.09113 0.00002 -0.00005 0.00010 0.00005 2.09118 A50 2.09420 0.00000 -0.00000 0.00003 0.00002 2.09422 A51 2.09039 -0.00000 -0.00000 0.00002 0.00002 2.09041 A52 2.09869 0.00002 -0.00017 0.00022 0.00006 2.09875 A53 2.09411 -0.00002 0.00017 -0.00025 -0.00008 2.09403 A54 2.09376 -0.00001 0.00003 0.00000 0.00004 2.09380 A55 2.07476 0.00003 -0.00032 0.00038 0.00006 2.07483 A56 2.11466 -0.00002 0.00029 -0.00039 -0.00010 2.11456 D1 -0.08819 0.00003 -0.00159 -0.00005 -0.00164 -0.08983 D2 3.06473 0.00005 -0.00096 -0.00016 -0.00112 3.06361 D3 1.99902 -0.00004 -0.00170 -0.00089 -0.00259 1.99643 D4 -1.13124 -0.00002 -0.00108 -0.00100 -0.00208 -1.13332 D5 -2.23102 -0.00011 -0.00335 -0.00009 -0.00343 -2.23446 D6 0.92190 -0.00008 -0.00273 -0.00019 -0.00292 0.91898 D7 0.07289 -0.00002 0.00096 0.00022 0.00119 0.07407 D8 -3.10067 -0.00004 0.00116 -0.00039 0.00078 -3.09989 D9 -2.01553 0.00003 0.00072 0.00097 0.00168 -2.01385 D10 1.09409 0.00001 0.00092 0.00036 0.00128 1.09537 D11 2.21493 0.00009 0.00211 0.00062 0.00273 2.21767 D12 -0.95863 0.00008 0.00232 0.00001 0.00233 -0.95630 D13 -2.03888 -0.00002 -0.02534 -0.00037 -0.02571 -2.06458 D14 2.06345 -0.00008 -0.02666 -0.00033 -0.02698 2.03647 D15 0.01316 -0.00004 -0.02592 -0.00007 -0.02599 -0.01283 D16 0.04998 -0.00004 0.00028 0.00008 0.00035 0.05033 D17 -3.13540 0.00002 0.00041 0.00001 0.00042 -3.13498 D18 -3.10327 -0.00007 -0.00036 0.00018 -0.00018 -3.10344 D19 -0.00546 -0.00001 -0.00023 0.00011 -0.00011 -0.00557 D20 0.01030 0.00005 0.00166 -0.00022 0.00144 0.01174 D21 -3.14145 0.00011 0.00068 0.00116 0.00185 -3.13960 D22 -3.08741 -0.00001 0.00153 -0.00017 0.00137 -3.08604 D23 0.04404 0.00005 0.00055 0.00122 0.00177 0.04581 D24 -0.02519 -0.00005 -0.00227 0.00039 -0.00188 -0.02707 D25 -3.13361 0.00001 -0.00258 0.00150 -0.00109 -3.13470 D26 3.12653 -0.00010 -0.00129 -0.00100 -0.00229 3.12424 D27 0.01811 -0.00005 -0.00160 0.00010 -0.00150 0.01661 D28 0.11411 0.00004 0.00047 0.00077 0.00124 0.11535 D29 -3.02536 0.00001 0.00007 0.00073 0.00080 -3.02456 D30 -3.03792 0.00010 -0.00054 0.00220 0.00166 -3.03626 D31 0.10579 0.00007 -0.00094 0.00216 0.00122 0.10701 D32 -0.02019 0.00003 0.00093 -0.00041 0.00053 -0.01966 D33 -3.12891 0.00006 0.00072 0.00023 0.00096 -3.12795 D34 3.08829 -0.00002 0.00125 -0.00153 -0.00027 3.08802 D35 -0.02043 0.00000 0.00104 -0.00089 0.00016 -0.02027 D36 -1.56107 -0.00003 -0.00046 0.00011 -0.00036 -1.56143 D37 0.57299 -0.00002 -0.00036 0.00009 -0.00027 0.57272 D38 2.64656 -0.00003 -0.00038 0.00008 -0.00030 2.64626 D39 1.57856 0.00001 -0.00009 0.00014 0.00005 1.57861 D40 -2.57057 0.00002 0.00001 0.00012 0.00014 -2.57043 D41 -0.49699 0.00000 -0.00001 0.00011 0.00011 -0.49689 D42 0.65457 0.00000 0.00276 -0.00064 0.00212 0.65669 D43 2.72738 0.00000 0.00285 -0.00080 0.00206 2.72944 D44 -1.47989 0.00004 0.00292 -0.00046 0.00246 -1.47743 D45 -2.48507 -0.00003 0.00239 -0.00067 0.00171 -2.48335 D46 -0.41226 -0.00003 0.00248 -0.00083 0.00165 -0.41061 D47 1.66366 0.00001 0.00255 -0.00050 0.00205 1.66571 D48 3.14132 -0.00007 0.00173 -0.00111 0.00063 -3.14124 D49 0.00575 -0.00002 -0.00019 0.00008 -0.00011 0.00564 D50 -3.13629 -0.00001 -0.00010 0.00002 -0.00008 -3.13637 D51 3.14144 0.00000 0.00040 -0.00022 0.00018 -3.14157 D52 0.00012 0.00000 0.00007 0.00010 0.00017 0.00029 D53 0.00032 0.00000 0.00031 -0.00015 0.00015 0.00047 D54 -3.14100 0.00000 -0.00002 0.00016 0.00015 -3.14086 D55 3.14134 0.00000 -0.00031 0.00024 -0.00007 3.14128 D56 -0.00012 0.00000 -0.00032 0.00020 -0.00012 -0.00024 D57 -0.00068 0.00000 -0.00022 0.00018 -0.00004 -0.00072 D58 3.14104 0.00000 -0.00024 0.00014 -0.00010 3.14095 D59 0.00016 -0.00000 -0.00023 0.00012 -0.00011 0.00005 D60 -3.14144 -0.00000 -0.00012 0.00009 -0.00003 -3.14147 D61 3.14148 -0.00000 0.00009 -0.00020 -0.00011 3.14137 D62 -0.00012 0.00000 0.00021 -0.00023 -0.00003 -0.00014 D63 -0.00028 -0.00000 0.00008 -0.00011 -0.00003 -0.00032 D64 3.14142 0.00000 0.00022 -0.00013 0.00009 3.14151 D65 3.14132 -0.00000 -0.00003 -0.00008 -0.00011 3.14120 D66 -0.00017 0.00000 0.00010 -0.00009 0.00001 -0.00015 D67 -0.00008 0.00000 0.00001 0.00014 0.00014 0.00006 D68 -3.14133 -0.00000 0.00015 -0.00010 0.00004 -3.14129 D69 3.14140 -0.00000 -0.00013 0.00015 0.00002 3.14142 D70 0.00015 -0.00000 0.00001 -0.00009 -0.00008 0.00007 D71 0.00056 -0.00000 0.00007 -0.00017 -0.00010 0.00046 D72 -3.14117 -0.00000 0.00008 -0.00013 -0.00005 -3.14122 D73 -3.14138 0.00000 -0.00007 0.00007 -0.00000 -3.14138 D74 0.00008 0.00000 -0.00006 0.00010 0.00005 0.00013 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.073695 0.001800 NO RMS Displacement 0.018827 0.001200 NO Predicted change in Energy=-1.804702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298866 0.033577 -0.362791 2 6 0 0.099293 -0.088437 1.108615 3 6 0 1.108221 -0.090681 1.988629 4 6 0 2.481212 0.090897 1.551296 5 6 0 2.725329 0.289745 0.133343 6 6 0 1.717979 0.274547 -0.748385 7 1 0 1.922197 0.412201 -1.803320 8 1 0 3.736278 0.420748 -0.219639 9 7 0 3.474040 0.086965 2.412419 10 6 0 3.296342 -0.237622 3.837974 11 1 0 3.069028 0.668330 4.401965 12 1 0 2.509676 -0.971479 3.975747 13 1 0 4.229155 -0.658962 4.202534 14 6 0 4.859437 0.410378 2.027325 15 1 0 4.881279 1.207933 1.291725 16 1 0 5.383381 0.747044 2.916897 17 1 0 5.356735 -0.477971 1.635101 18 1 0 0.892500 -0.188772 3.041019 19 1 0 -0.921182 -0.189894 1.457760 20 1 0 -0.023623 -0.910430 -0.830814 21 7 0 -0.559071 1.131093 -0.893908 22 7 0 -1.390573 0.722925 -1.719605 23 6 0 -2.254085 1.708407 -2.279956 24 6 0 -2.213201 3.072050 -1.964914 25 6 0 -3.106510 3.936885 -2.576203 26 6 0 -4.039217 3.453964 -3.497894 27 6 0 -4.077746 2.098977 -3.809518 28 6 0 -3.184341 1.224796 -3.200468 29 1 0 -3.194334 0.165774 -3.426742 30 1 0 -4.799917 1.723856 -4.523795 31 1 0 -4.733490 4.138193 -3.970412 32 1 0 -3.081167 4.993231 -2.337897 33 1 0 -1.487838 3.436697 -1.250626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489883 0.000000 3 C 2.489914 1.338792 0.000000 4 C 2.903386 2.429335 1.452355 0.000000 5 C 2.489878 2.826702 2.490351 1.452489 0.000000 6 C 1.490178 2.490050 2.827798 2.429977 1.338816 7 H 2.203107 3.471740 3.910795 3.416019 2.100162 8 H 3.462109 3.905277 3.470546 2.195496 1.078785 9 N 4.217389 3.622098 2.410033 1.314251 2.407463 10 C 5.167673 4.206279 2.868719 2.449747 3.785296 11 H 5.547937 4.498686 3.200790 2.967367 4.299138 12 H 4.971994 3.848396 2.586217 2.647152 4.049847 13 H 6.063742 5.191685 3.868404 3.262921 4.440704 14 C 5.162697 4.873584 3.784730 2.446349 2.855895 15 H 5.011491 4.957973 4.050684 2.659975 2.614008 16 H 6.092428 5.647079 4.454263 3.273832 3.875891 17 H 5.462169 5.298077 4.280753 2.932450 3.125534 18 H 3.462335 2.091275 1.078741 2.195790 3.470276 19 H 2.202921 1.083312 2.100033 3.415242 3.909114 20 H 1.101905 2.110015 3.146794 3.598792 3.150676 21 N 1.490866 2.435322 3.547056 4.037865 3.542653 22 N 2.273840 3.298004 4.544988 5.107736 4.534502 23 C 3.605293 4.499939 5.723865 6.302212 5.712370 24 C 4.255537 4.978241 6.055180 6.579401 6.044252 25 C 5.633080 6.329160 7.404251 7.940435 7.392808 26 C 6.351920 7.134129 8.316403 8.906208 8.304050 27 C 5.941426 6.813257 8.081297 8.705783 8.068538 28 C 4.648026 5.574498 6.861727 7.480875 6.849293 29 H 4.648410 5.610887 6.921270 7.549721 6.908833 30 H 6.794747 7.681843 8.978324 9.622273 8.965207 31 H 7.428823 8.186373 9.355166 9.945944 9.342662 32 H 6.318531 6.914992 7.881368 8.372500 7.870527 33 H 3.944844 4.528971 5.447448 5.899026 5.437780 6 7 8 9 10 6 C 0.000000 7 H 1.083301 0.000000 8 H 2.091526 2.408114 0.000000 9 N 3.620721 4.504048 2.666066 0.000000 10 C 4.877319 5.842495 4.134153 1.472801 0.000000 11 H 5.339148 6.315567 4.676082 2.111946 1.091104 12 H 4.949422 5.971374 4.587386 2.119976 1.084607 13 H 5.629302 6.522248 4.578680 2.081133 1.086540 14 C 4.194255 4.827134 2.512059 1.473844 2.478229 15 H 3.878108 4.355303 2.053024 2.119633 3.329420 16 H 5.205066 5.862794 3.557706 2.082254 2.484690 17 H 4.414502 4.940769 2.621761 2.113744 3.025828 18 H 3.905849 4.988893 4.369265 2.671239 2.532979 19 H 3.471016 4.368290 4.987834 4.506218 4.843058 20 H 2.108114 2.545847 4.035149 4.873090 5.768225 21 N 2.437171 2.738708 4.405594 5.318645 6.255262 22 N 3.287462 3.328363 5.350309 6.414244 7.333247 23 C 4.492099 4.398711 6.464319 7.580163 8.486657 24 C 4.975956 4.919596 6.743270 7.772804 8.659244 25 C 6.326874 6.189397 8.046140 9.111085 9.978211 26 C 7.128380 6.903793 8.966922 10.134966 11.011504 27 C 6.803640 6.547469 8.761431 9.989503 10.877546 28 C 5.563131 5.356217 7.578048 8.782551 9.678719 29 H 5.596092 5.373556 7.640936 8.863928 9.750267 30 H 7.670541 7.369413 9.648341 10.920113 11.803220 31 H 8.181117 7.929532 9.981216 11.158698 12.024844 32 H 6.915513 6.804796 8.477746 9.466134 10.304166 33 H 4.530861 4.591447 6.119663 7.018465 7.891949 11 12 13 14 15 11 H 0.000000 12 H 1.784240 0.000000 13 H 1.774084 1.762302 0.000000 14 C 2.985133 3.350710 2.504451 0.000000 15 H 3.639920 4.192650 3.519001 1.085209 0.000000 16 H 2.750974 3.511790 2.227544 1.085909 1.762302 17 H 3.768706 3.718591 2.809965 1.091013 1.785004 18 H 2.706302 2.025241 3.564191 4.138012 4.573967 19 H 5.032560 4.326883 5.854893 5.839545 5.970765 20 H 6.280044 5.433632 6.594236 5.810144 5.748974 21 N 6.436110 6.127932 7.218387 6.197843 5.863472 22 N 7.573944 7.107740 8.280258 7.293818 6.974200 23 C 8.606123 8.307167 9.468870 8.416635 7.995048 24 C 8.614926 8.599252 9.667565 8.546617 8.025726 25 C 9.874995 9.927820 10.994774 9.853173 9.285085 26 C 10.986113 10.877861 12.024090 10.907681 10.371131 27 C 10.979598 10.650454 11.866078 10.807097 10.347984 28 C 9.859577 9.420377 10.644853 9.627848 9.232243 29 H 10.038471 9.414133 10.676807 9.729845 9.410927 30 H 11.945862 11.529839 12.780876 11.745021 11.305398 31 H 11.958927 11.904354 13.043725 11.911914 11.345497 32 H 10.097296 10.329442 11.321012 10.154353 9.534316 33 H 7.770500 7.920045 8.899179 7.758316 7.210866 16 17 18 19 20 16 H 0.000000 17 H 1.773238 0.000000 18 H 4.589027 4.689310 0.000000 19 H 6.538688 6.287024 2.407520 0.000000 20 H 6.784412 5.934308 4.043657 2.561709 0.000000 21 N 7.069827 6.631872 4.396902 2.721483 2.111516 22 N 8.208786 7.630357 5.357905 3.339044 2.307888 23 C 9.287754 8.833600 6.466302 4.398943 3.732731 24 C 9.324472 9.103114 6.733328 4.901458 4.684077 25 C 10.603182 10.433242 8.035316 6.170804 6.003918 26 C 11.715900 11.405773 8.963746 6.896257 6.502788 27 C 11.686971 11.193479 8.767383 6.553400 5.862177 28 C 10.538323 9.961532 7.587817 5.368643 4.490500 29 H 10.684419 9.957782 7.658971 5.399266 4.236798 30 H 12.649807 12.080465 9.658581 7.381466 6.587151 31 H 12.699842 12.431548 9.976701 7.920296 7.584756 32 H 10.830121 10.812814 8.460255 6.777708 6.817117 33 H 8.474440 8.396441 6.101496 4.561646 4.606266 21 22 23 24 25 21 N 0.000000 22 N 1.240875 0.000000 23 C 2.264397 1.425069 0.000000 24 C 2.765957 2.501057 1.400160 0.000000 25 C 4.146327 3.742691 2.404268 1.385501 0.000000 26 C 4.928275 4.199548 2.777956 2.414586 1.397380 27 C 4.671045 3.671806 2.412021 2.797493 2.417079 28 C 3.495861 2.379587 1.395205 2.425295 2.784096 29 H 3.780436 2.545248 2.139837 3.397941 3.866834 30 H 5.613576 4.526475 3.393570 3.880284 3.399742 31 H 5.994440 5.282546 3.861212 3.392719 2.152071 32 H 4.833444 4.634211 3.387845 2.140892 1.083189 33 H 2.511109 2.755715 2.152590 1.081354 2.151148 26 27 28 29 30 26 C 0.000000 27 C 1.390893 0.000000 28 C 2.405923 1.390434 0.000000 29 H 3.395745 2.159678 1.082972 0.000000 30 H 2.150444 1.082793 2.147171 2.491796 0.000000 31 H 1.083262 2.148089 3.388297 4.294729 2.477836 32 H 2.152394 3.396402 3.867270 4.950024 4.291978 33 H 3.400007 3.878795 3.401840 4.283287 4.961586 31 32 33 31 H 0.000000 32 H 2.475151 0.000000 33 H 4.292271 2.478639 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442436 -0.638460 -0.665376 2 6 0 1.209507 -1.339470 0.402303 3 6 0 2.491842 -1.073410 0.680144 4 6 0 3.204723 -0.019501 -0.020150 5 6 0 2.480999 0.746528 -1.019725 6 6 0 1.203809 0.468735 -1.309629 7 1 0 0.685214 1.043521 -2.067403 8 1 0 2.988122 1.530953 -1.559429 9 7 0 4.464183 0.242646 0.248723 10 6 0 5.278109 -0.583886 1.156199 11 1 0 5.186740 -0.216256 2.179432 12 1 0 4.982294 -1.626126 1.105198 13 1 0 6.314661 -0.503429 0.840515 14 6 0 5.177051 1.393164 -0.334667 15 1 0 4.524541 2.257224 -0.407537 16 1 0 6.005439 1.640822 0.322324 17 1 0 5.568186 1.132022 -1.319110 18 1 0 2.988990 -1.623847 1.463436 19 1 0 0.684510 -2.105580 0.959992 20 1 0 0.191003 -1.375166 -1.445273 21 7 0 -0.831362 -0.109176 -0.099711 22 7 0 -1.831040 -0.604724 -0.642710 23 6 0 -3.094465 -0.153447 -0.162160 24 6 0 -3.265342 0.794711 0.853834 25 6 0 -4.547044 1.155231 1.237083 26 6 0 -5.658524 0.578876 0.616521 27 6 0 -5.486315 -0.362569 -0.392740 28 6 0 -4.203208 -0.729349 -0.783145 29 1 0 -4.043214 -1.459729 -1.566584 30 1 0 -6.346941 -0.809525 -0.874397 31 1 0 -6.656571 0.867344 0.923354 32 1 0 -4.687585 1.888117 2.022211 33 1 0 -2.399326 1.235527 1.328201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7182696 0.1570229 0.1564784 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.4766369990 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.04D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999835 -0.018189 -0.000138 -0.000232 Ang= -2.08 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18169563. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2440. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2458 633. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2440. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-14 for 1478 1431. Error on total polarization charges = 0.01661 SCF Done: E(RB3LYP) = -707.345189290 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000146000 0.000094259 -0.000003009 2 6 0.000066169 0.000002386 -0.000015461 3 6 -0.000050043 0.000092835 -0.000047703 4 6 0.000057120 -0.000008874 0.000167544 5 6 -0.000111133 -0.000024842 -0.000109655 6 6 0.000077236 -0.000070504 0.000003959 7 1 -0.000045480 -0.000019926 -0.000027256 8 1 -0.000014306 0.000027119 -0.000032056 9 7 -0.000075631 0.000033807 -0.000073255 10 6 0.000018656 -0.000070986 0.000029594 11 1 -0.000018608 0.000000776 -0.000000358 12 1 -0.000032233 -0.000040510 -0.000020788 13 1 -0.000018592 -0.000008151 -0.000025757 14 6 0.000100812 0.000070716 0.000049691 15 1 0.000054344 -0.000020242 0.000015425 16 1 0.000018107 0.000018802 0.000026804 17 1 0.000010340 -0.000039005 -0.000021623 18 1 0.000058756 0.000014417 0.000061602 19 1 -0.000027251 -0.000001603 -0.000012517 20 1 0.000049325 -0.000005105 0.000006216 21 7 -0.000046301 -0.000013737 -0.000069521 22 7 0.000106310 -0.000116153 0.000138325 23 6 -0.000115853 0.000195526 -0.000107654 24 6 0.000040296 -0.000083907 0.000021766 25 6 -0.000034365 -0.000000426 -0.000018710 26 6 0.000012386 0.000007418 0.000017492 27 6 0.000001755 0.000012788 -0.000006053 28 6 0.000061633 -0.000035991 0.000037040 29 1 -0.000016553 -0.000004172 -0.000006143 30 1 0.000005167 -0.000011758 0.000001616 31 1 0.000003193 -0.000004229 -0.000001326 32 1 0.000013374 -0.000004809 0.000009008 33 1 -0.000002630 0.000014083 0.000012762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195526 RMS 0.000056205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362452 RMS 0.000063951 Search for a local minimum. Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= 2.87D-06 DEPred=-1.80D-06 R=-1.59D+00 Trust test=-1.59D+00 RLast= 4.67D-02 DXMaxT set to 2.63D-01 ITU= -1 1 1 0 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00053 0.00244 0.00660 0.00923 0.01098 Eigenvalues --- 0.01336 0.01551 0.01606 0.01840 0.01996 Eigenvalues --- 0.02013 0.02087 0.02122 0.02160 0.02184 Eigenvalues --- 0.02192 0.02207 0.02218 0.02226 0.02243 Eigenvalues --- 0.02248 0.02501 0.02757 0.05470 0.06891 Eigenvalues --- 0.07252 0.07398 0.07656 0.07737 0.08112 Eigenvalues --- 0.08577 0.15514 0.15931 0.15964 0.15981 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16020 0.16049 0.16114 0.16272 0.16683 Eigenvalues --- 0.16932 0.18279 0.20905 0.21914 0.21999 Eigenvalues --- 0.22096 0.23039 0.23802 0.24748 0.25040 Eigenvalues --- 0.25179 0.26441 0.28990 0.29807 0.32453 Eigenvalues --- 0.33098 0.33969 0.34382 0.34564 0.34681 Eigenvalues --- 0.35049 0.35098 0.35300 0.35337 0.35490 Eigenvalues --- 0.35555 0.35611 0.35633 0.35658 0.35684 Eigenvalues --- 0.35807 0.35852 0.36199 0.36468 0.37046 Eigenvalues --- 0.37770 0.39867 0.42013 0.42706 0.45981 Eigenvalues --- 0.46140 0.47161 0.48444 0.51774 0.53763 Eigenvalues --- 0.57558 0.61142 0.88247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.17584345D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10000482 RMS(Int)= 0.00239922 Iteration 2 RMS(Cart)= 0.00466296 RMS(Int)= 0.00000863 Iteration 3 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81547 -0.00003 0.00000 -0.00129 -0.00128 2.81419 R2 2.81603 0.00001 0.00000 -0.00116 -0.00116 2.81487 R3 2.08230 -0.00001 0.00000 -0.00090 -0.00090 2.08140 R4 2.81733 -0.00007 0.00000 0.00214 0.00214 2.81947 R5 2.52995 0.00001 0.00000 -0.00035 -0.00035 2.52960 R6 2.04716 0.00002 0.00000 0.00005 0.00005 2.04721 R7 2.74455 -0.00001 0.00000 -0.00004 -0.00004 2.74451 R8 2.03853 0.00005 0.00000 0.00022 0.00022 2.03875 R9 2.74481 0.00014 0.00000 0.00145 0.00145 2.74625 R10 2.48357 0.00003 0.00000 -0.00007 -0.00007 2.48350 R11 2.53000 0.00001 0.00000 -0.00031 -0.00031 2.52969 R12 2.03861 0.00000 0.00000 0.00027 0.00027 2.03888 R13 2.04714 0.00002 0.00000 0.00030 0.00030 2.04744 R14 2.78319 0.00002 0.00000 0.00015 0.00015 2.78334 R15 2.78516 0.00016 0.00000 0.00062 0.00062 2.78578 R16 2.06189 0.00000 0.00000 -0.00016 -0.00016 2.06173 R17 2.04961 0.00005 0.00000 0.00017 0.00017 2.04978 R18 2.05326 -0.00002 0.00000 -0.00007 -0.00007 2.05320 R19 2.05075 -0.00002 0.00000 -0.00040 -0.00040 2.05034 R20 2.05207 0.00004 0.00000 0.00051 0.00051 2.05258 R21 2.06172 0.00004 0.00000 0.00046 0.00046 2.06217 R22 2.34491 -0.00010 0.00000 -0.00067 -0.00067 2.34425 R23 2.69299 0.00009 0.00000 0.00106 0.00106 2.69405 R24 2.64592 -0.00007 0.00000 -0.00050 -0.00050 2.64542 R25 2.63656 -0.00005 0.00000 -0.00042 -0.00042 2.63614 R26 2.61822 0.00001 0.00000 0.00020 0.00020 2.61841 R27 2.04346 0.00001 0.00000 0.00003 0.00003 2.04349 R28 2.64067 -0.00001 0.00000 0.00003 0.00003 2.64070 R29 2.04693 -0.00000 0.00000 0.00001 0.00001 2.04694 R30 2.62841 0.00001 0.00000 -0.00001 -0.00001 2.62839 R31 2.04707 -0.00000 0.00000 -0.00002 -0.00002 2.04705 R32 2.62754 -0.00001 0.00000 0.00002 0.00002 2.62756 R33 2.04618 0.00000 0.00000 0.00006 0.00006 2.04624 R34 2.04652 0.00001 0.00000 0.00008 0.00008 2.04660 A1 1.97834 -0.00002 0.00000 0.00044 0.00042 1.97876 A2 1.88610 0.00001 0.00000 -0.00003 -0.00003 1.88608 A3 1.91244 0.00004 0.00000 0.00262 0.00261 1.91504 A4 1.88319 -0.00004 0.00000 -0.00536 -0.00536 1.87783 A5 1.91431 0.00003 0.00000 0.00488 0.00487 1.91918 A6 1.88698 -0.00002 0.00000 -0.00297 -0.00296 1.88402 A7 2.15119 0.00001 0.00000 -0.00044 -0.00046 2.15073 A8 2.03997 -0.00003 0.00000 -0.00024 -0.00024 2.03973 A9 2.09196 0.00002 0.00000 0.00060 0.00060 2.09256 A10 2.11097 0.00006 0.00000 0.00045 0.00043 2.11140 A11 2.08370 0.00004 0.00000 0.00178 0.00178 2.08549 A12 2.08769 -0.00010 0.00000 -0.00197 -0.00197 2.08572 A13 2.06004 -0.00008 0.00000 -0.00111 -0.00114 2.05890 A14 2.11353 -0.00024 0.00000 -0.00217 -0.00218 2.11135 A15 2.10957 0.00032 0.00000 0.00337 0.00336 2.11294 A16 2.11171 0.00001 0.00000 -0.00004 -0.00008 2.11163 A17 2.08696 0.00003 0.00000 0.00009 0.00007 2.08703 A18 2.08402 -0.00004 0.00000 -0.00040 -0.00041 2.08361 A19 2.15072 0.00002 0.00000 -0.00026 -0.00028 2.15044 A20 2.03986 -0.00006 0.00000 -0.00202 -0.00202 2.03784 A21 2.09216 0.00004 0.00000 0.00216 0.00216 2.09432 A22 2.14565 -0.00030 0.00000 -0.00275 -0.00277 2.14288 A23 2.13915 0.00036 0.00000 0.00365 0.00363 2.14278 A24 1.99838 -0.00006 0.00000 -0.00089 -0.00091 1.99748 A25 1.92034 0.00002 0.00000 0.00030 0.00030 1.92063 A26 1.93861 -0.00005 0.00000 -0.00048 -0.00049 1.93813 A27 1.88246 -0.00001 0.00000 -0.00086 -0.00086 1.88160 A28 1.92307 0.00001 0.00000 0.00060 0.00060 1.92367 A29 1.90435 0.00002 0.00000 0.00060 0.00060 1.90495 A30 1.89408 0.00001 0.00000 -0.00017 -0.00017 1.89391 A31 1.93617 0.00008 0.00000 -0.00005 -0.00005 1.93612 A32 1.88339 -0.00001 0.00000 0.00041 0.00041 1.88380 A33 1.92167 -0.00002 0.00000 -0.00051 -0.00051 1.92116 A34 1.89412 -0.00003 0.00000 -0.00072 -0.00072 1.89340 A35 1.92362 -0.00002 0.00000 0.00026 0.00026 1.92388 A36 1.90394 0.00001 0.00000 0.00062 0.00062 1.90456 A37 1.96115 -0.00019 0.00000 -0.00573 -0.00573 1.95542 A38 2.02664 0.00001 0.00000 0.00280 0.00280 2.02944 A39 2.17406 -0.00001 0.00000 0.00069 0.00068 2.17474 A40 2.00837 -0.00005 0.00000 -0.00108 -0.00108 2.00729 A41 2.10076 0.00006 0.00000 0.00039 0.00039 2.10115 A42 2.08268 -0.00003 0.00000 -0.00029 -0.00029 2.08239 A43 2.09051 0.00003 0.00000 0.00051 0.00051 2.09102 A44 2.10999 0.00000 0.00000 -0.00022 -0.00022 2.10977 A45 2.10093 -0.00000 0.00000 0.00015 0.00015 2.10108 A46 2.09045 -0.00002 0.00000 -0.00042 -0.00042 2.09003 A47 2.09180 0.00002 0.00000 0.00027 0.00027 2.09207 A48 2.09779 0.00000 0.00000 -0.00017 -0.00017 2.09761 A49 2.09118 0.00000 0.00000 0.00028 0.00028 2.09145 A50 2.09422 -0.00000 0.00000 -0.00010 -0.00010 2.09412 A51 2.09041 -0.00001 0.00000 -0.00000 -0.00000 2.09041 A52 2.09875 0.00002 0.00000 0.00045 0.00045 2.09920 A53 2.09403 -0.00001 0.00000 -0.00045 -0.00045 2.09358 A54 2.09380 -0.00002 0.00000 -0.00007 -0.00008 2.09372 A55 2.07483 0.00003 0.00000 0.00041 0.00041 2.07524 A56 2.11456 -0.00000 0.00000 -0.00034 -0.00034 2.11422 D1 -0.08983 -0.00001 0.00000 -0.01029 -0.01029 -0.10012 D2 3.06361 0.00002 0.00000 -0.00279 -0.00279 3.06082 D3 1.99643 -0.00005 0.00000 -0.01675 -0.01675 1.97967 D4 -1.13332 -0.00003 0.00000 -0.00925 -0.00926 -1.14258 D5 -2.23446 -0.00006 0.00000 -0.01887 -0.01887 -2.25333 D6 0.91898 -0.00003 0.00000 -0.01137 -0.01138 0.90761 D7 0.07407 -0.00000 0.00000 0.00662 0.00662 0.08069 D8 -3.09989 -0.00002 0.00000 0.00220 0.00220 -3.09769 D9 -2.01385 0.00002 0.00000 0.01003 0.01003 -2.00382 D10 1.09537 0.00001 0.00000 0.00561 0.00561 1.10098 D11 2.21767 0.00005 0.00000 0.01396 0.01396 2.23163 D12 -0.95630 0.00004 0.00000 0.00954 0.00955 -0.94675 D13 -2.06458 -0.00003 0.00000 -0.11789 -0.11789 -2.18247 D14 2.03647 -0.00005 0.00000 -0.12359 -0.12360 1.91288 D15 -0.01283 -0.00001 0.00000 -0.11817 -0.11817 -0.13100 D16 0.05033 -0.00001 0.00000 0.00028 0.00027 0.05060 D17 -3.13498 0.00003 0.00000 0.00718 0.00718 -3.12780 D18 -3.10344 -0.00004 0.00000 -0.00744 -0.00745 -3.11089 D19 -0.00557 -0.00000 0.00000 -0.00054 -0.00054 -0.00611 D20 0.01174 0.00004 0.00000 0.01357 0.01357 0.02530 D21 -3.13960 0.00009 0.00000 0.02386 0.02384 -3.11575 D22 -3.08604 -0.00000 0.00000 0.00656 0.00656 -3.07948 D23 0.04581 0.00005 0.00000 0.01685 0.01684 0.06265 D24 -0.02707 -0.00005 0.00000 -0.01715 -0.01714 -0.04422 D25 -3.13470 -0.00001 0.00000 -0.00504 -0.00503 -3.13973 D26 3.12424 -0.00010 0.00000 -0.02738 -0.02740 3.09684 D27 0.01661 -0.00005 0.00000 -0.01528 -0.01528 0.00133 D28 0.11535 0.00008 0.00000 0.02066 0.02066 0.13601 D29 -3.02456 0.00004 0.00000 0.00741 0.00740 -3.01716 D30 -3.03626 0.00013 0.00000 0.03122 0.03123 -3.00503 D31 0.10701 0.00009 0.00000 0.01796 0.01797 0.12498 D32 -0.01966 0.00003 0.00000 0.00687 0.00687 -0.01279 D33 -3.12795 0.00005 0.00000 0.01149 0.01150 -3.11645 D34 3.08802 -0.00001 0.00000 -0.00521 -0.00521 3.08281 D35 -0.02027 0.00000 0.00000 -0.00059 -0.00058 -0.02085 D36 -1.56143 -0.00001 0.00000 -0.00503 -0.00502 -1.56645 D37 0.57272 -0.00001 0.00000 -0.00440 -0.00438 0.56834 D38 2.64626 -0.00003 0.00000 -0.00541 -0.00540 2.64086 D39 1.57861 0.00004 0.00000 0.00725 0.00724 1.58585 D40 -2.57043 0.00003 0.00000 0.00789 0.00787 -2.56256 D41 -0.49689 0.00001 0.00000 0.00687 0.00686 -0.49003 D42 0.65669 0.00002 0.00000 0.00505 0.00506 0.66175 D43 2.72944 0.00003 0.00000 0.00440 0.00441 2.73385 D44 -1.47743 0.00001 0.00000 0.00511 0.00512 -1.47231 D45 -2.48335 -0.00002 0.00000 -0.00717 -0.00719 -2.49054 D46 -0.41061 -0.00001 0.00000 -0.00783 -0.00784 -0.41844 D47 1.66571 -0.00003 0.00000 -0.00712 -0.00713 1.65858 D48 -3.14124 -0.00000 0.00000 0.00831 0.00831 -3.13293 D49 0.00564 -0.00007 0.00000 -0.02384 -0.02384 -0.01820 D50 -3.13637 -0.00006 0.00000 -0.02204 -0.02204 3.12477 D51 -3.14157 0.00000 0.00000 0.00242 0.00242 -3.13915 D52 0.00029 -0.00001 0.00000 0.00016 0.00016 0.00045 D53 0.00047 0.00000 0.00000 0.00052 0.00052 0.00099 D54 -3.14086 -0.00001 0.00000 -0.00174 -0.00174 3.14059 D55 3.14128 0.00000 0.00000 -0.00004 -0.00004 3.14124 D56 -0.00024 -0.00000 0.00000 -0.00113 -0.00113 -0.00136 D57 -0.00072 0.00001 0.00000 0.00169 0.00169 0.00096 D58 3.14095 0.00000 0.00000 0.00060 0.00060 3.14154 D59 0.00005 -0.00001 0.00000 -0.00190 -0.00190 -0.00185 D60 -3.14147 -0.00000 0.00000 -0.00113 -0.00113 3.14059 D61 3.14137 0.00000 0.00000 0.00038 0.00038 -3.14143 D62 -0.00014 0.00000 0.00000 0.00116 0.00115 0.00101 D63 -0.00032 0.00000 0.00000 0.00109 0.00109 0.00078 D64 3.14151 0.00000 0.00000 0.00125 0.00125 -3.14042 D65 3.14120 0.00000 0.00000 0.00032 0.00032 3.14152 D66 -0.00015 0.00000 0.00000 0.00047 0.00047 0.00032 D67 0.00006 0.00000 0.00000 0.00113 0.00113 0.00119 D68 -3.14129 0.00000 0.00000 -0.00019 -0.00019 -3.14147 D69 3.14142 0.00000 0.00000 0.00097 0.00097 -3.14080 D70 0.00007 0.00000 0.00000 -0.00035 -0.00035 -0.00028 D71 0.00046 -0.00001 0.00000 -0.00250 -0.00250 -0.00205 D72 -3.14122 -0.00000 0.00000 -0.00139 -0.00139 3.14058 D73 -3.14138 -0.00000 0.00000 -0.00119 -0.00119 3.14061 D74 0.00013 -0.00000 0.00000 -0.00007 -0.00007 0.00006 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.368859 0.001800 NO RMS Displacement 0.100981 0.001200 NO Predicted change in Energy=-2.193367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239370 0.067346 -0.275060 2 6 0 0.083196 -0.018727 1.203428 3 6 0 1.119059 -0.026125 2.051249 4 6 0 2.481459 0.114019 1.568032 5 6 0 2.682943 0.294629 0.140191 6 6 0 1.648283 0.280393 -0.709086 7 1 0 1.819219 0.393299 -1.773004 8 1 0 3.684409 0.399682 -0.247253 9 7 0 3.500288 0.077857 2.397389 10 6 0 3.357132 -0.268871 3.821698 11 1 0 3.167736 0.631216 4.408466 12 1 0 2.558212 -0.987565 3.969268 13 1 0 4.290380 -0.718261 4.149710 14 6 0 4.882984 0.367123 1.975891 15 1 0 4.906294 1.172875 1.249643 16 1 0 5.442018 0.678367 2.853612 17 1 0 5.342910 -0.530271 1.558768 18 1 0 0.936795 -0.103469 3.111784 19 1 0 -0.927663 -0.095876 1.585306 20 1 0 -0.102804 -0.884672 -0.710638 21 7 0 -0.628745 1.156240 -0.810550 22 7 0 -1.392138 0.748359 -1.699235 23 6 0 -2.256852 1.719717 -2.283312 24 6 0 -2.307978 3.067164 -1.907166 25 6 0 -3.194703 3.917236 -2.548257 26 6 0 -4.028087 3.435867 -3.561406 27 6 0 -3.974287 2.096905 -3.934029 28 6 0 -3.088739 1.237122 -3.293780 29 1 0 -3.029167 0.190459 -3.565574 30 1 0 -4.619315 1.722356 -4.718987 31 1 0 -4.717218 4.108566 -4.057394 32 1 0 -3.240827 4.960962 -2.262215 33 1 0 -1.659508 3.431037 -1.122027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489203 0.000000 3 C 2.488836 1.338606 0.000000 4 C 2.902780 2.429449 1.452334 0.000000 5 C 2.489004 2.826190 2.490133 1.453254 0.000000 6 C 1.489564 2.489313 2.827274 2.430459 1.338654 7 H 2.201364 3.470257 3.910377 3.417467 2.101444 8 H 3.461144 3.904904 3.470655 2.196350 1.078927 9 N 4.216122 3.620965 2.408501 1.314212 2.410392 10 C 5.159158 4.199591 2.863981 2.447941 3.784912 11 H 5.552359 4.495451 3.191496 2.967580 4.308885 12 H 4.950170 3.835912 2.583471 2.642974 4.039977 13 H 6.050326 5.183659 3.865212 3.260359 4.436896 14 C 5.169119 4.876837 3.785162 2.449027 2.866222 15 H 5.032603 4.968332 4.052570 2.665027 2.635429 16 H 6.101596 5.650311 4.452872 3.276601 3.888754 17 H 5.455840 5.296464 4.282245 2.933104 3.125420 18 H 3.462122 2.092279 1.078859 2.194643 3.469565 19 H 2.202174 1.083337 2.100248 3.415621 3.908622 20 H 1.101431 2.109053 3.139757 3.587219 3.142459 21 N 1.491999 2.437933 3.555657 4.051820 3.551557 22 N 2.270214 3.345218 4.579527 5.107071 4.493956 23 C 3.604793 4.544818 5.764821 6.313692 5.683820 24 C 4.260476 4.991616 6.081288 6.613378 6.065303 25 C 5.637547 6.349140 7.437345 7.976660 7.409302 26 C 6.352810 7.179172 8.365429 8.928606 8.282941 27 C 5.938187 6.879865 8.140822 8.710980 8.010379 28 C 4.642990 5.644751 6.918865 7.478348 6.781796 29 H 4.639609 5.698592 6.985943 7.531717 6.809680 30 H 6.789283 7.760154 9.045564 9.619478 8.886675 31 H 7.430025 8.231329 9.406026 9.971097 9.323530 32 H 6.325190 6.917884 7.904784 8.420701 7.914370 33 H 3.954429 4.510614 5.453631 5.948667 5.503374 6 7 8 9 10 6 C 0.000000 7 H 1.083461 0.000000 8 H 2.091251 2.409750 0.000000 9 N 3.622310 4.507513 2.670506 0.000000 10 C 4.873382 5.839891 4.136476 1.472878 0.000000 11 H 5.349874 6.331325 4.690019 2.112162 1.091020 12 H 4.931803 5.952023 4.579500 2.119772 1.084698 13 H 5.620132 6.513120 4.577147 2.080547 1.086506 14 C 4.204749 4.841647 2.525867 1.474172 2.477845 15 H 3.904840 4.390235 2.081231 2.119726 3.330766 16 H 5.219542 5.883154 3.575222 2.083042 2.486201 17 H 4.410284 4.936606 2.622431 2.113849 3.022002 18 H 3.905459 4.988647 4.368715 2.667347 2.527720 19 H 3.470059 4.366107 4.987490 4.505155 4.836408 20 H 2.103255 2.540866 4.025826 4.854747 5.735193 21 N 2.441773 2.738781 4.415086 5.338792 6.275020 22 N 3.231648 3.231768 5.291613 6.416209 7.353300 23 C 4.449710 4.316730 6.417680 7.599298 8.528918 24 C 4.985327 4.919482 6.766053 7.823113 8.720234 25 C 6.329589 6.177262 8.061637 9.166414 10.051187 26 C 7.093231 6.829831 8.926625 10.171524 11.080468 27 C 6.731513 6.413814 8.667671 10.001634 10.931509 28 C 5.480451 5.207000 7.473833 8.783426 9.718400 29 H 5.481437 5.173132 7.491805 8.843269 9.775868 30 H 7.579007 7.204161 9.523535 10.921316 11.854619 31 H 8.147741 7.857904 9.942854 11.199922 12.101123 32 H 6.944302 6.834247 8.533712 9.539353 10.387406 33 H 4.586781 4.664029 6.205787 7.088978 7.955904 11 12 13 14 15 11 H 0.000000 12 H 1.784619 0.000000 13 H 1.774365 1.762240 0.000000 14 C 2.988184 3.348626 2.500945 0.000000 15 H 3.646113 4.192535 3.516551 1.084996 0.000000 16 H 2.755386 3.512314 2.226366 1.086180 1.761890 17 H 3.768450 3.711357 2.802881 1.091256 1.785188 18 H 2.682955 2.036148 3.563957 4.133294 4.566568 19 H 5.027046 4.316215 5.847350 5.842135 5.979753 20 H 6.260957 5.384526 6.553682 5.800216 5.759102 21 N 6.475109 6.131823 7.232960 6.226243 5.906041 22 N 7.623004 7.123947 8.285658 7.282104 6.967520 23 C 8.682793 8.343199 9.497039 8.423038 8.005714 24 C 8.706577 8.640203 9.723863 8.606874 8.099351 25 C 9.983714 9.981545 11.062416 9.915656 9.358510 26 C 11.097964 10.938790 12.079527 10.930966 10.396657 27 C 11.079439 10.707455 11.898601 10.787518 10.324195 28 C 9.941589 9.465155 10.662104 9.595556 9.196052 29 H 10.108471 9.454120 10.673666 9.661324 9.333970 30 H 12.047372 11.590787 12.805978 11.702638 11.254497 31 H 12.080367 11.972040 13.106931 11.939967 11.375188 32 H 10.213440 10.384854 11.405499 10.249936 9.646674 33 H 7.856694 7.952012 8.967109 7.860589 7.337157 16 17 18 19 20 16 H 0.000000 17 H 1.774048 0.000000 18 H 4.579842 4.691255 0.000000 19 H 6.540710 6.285658 2.409646 0.000000 20 H 6.774365 5.910297 4.037568 2.563972 0.000000 21 N 7.106940 6.642187 4.407094 2.719792 2.109957 22 N 8.212125 7.590148 5.412526 3.422963 2.303583 23 C 9.313699 8.807974 6.529200 4.475413 3.727743 24 C 9.403924 9.137304 6.765450 4.909933 4.680969 25 C 10.689406 10.466079 8.079072 6.191193 5.999583 26 C 11.766016 11.391313 9.039270 6.969539 6.496290 27 C 11.694063 11.130275 8.865881 6.674823 5.853924 28 C 10.529788 9.887548 7.683316 5.500237 4.482236 29 H 10.639783 9.842256 7.771895 5.570446 4.227312 30 H 12.635845 11.988764 9.773688 7.528504 6.577411 31 H 12.756894 12.420397 10.055159 7.992379 7.577996 32 H 10.950073 10.882742 8.484152 6.762081 6.813663 33 H 8.591540 8.480123 6.095792 4.506036 4.606290 21 22 23 24 25 21 N 0.000000 22 N 1.240523 0.000000 23 C 2.266554 1.425627 0.000000 24 C 2.770202 2.501770 1.399897 0.000000 25 C 4.150526 3.743242 2.403924 1.385605 0.000000 26 C 4.931474 4.199834 2.777763 2.414793 1.397396 27 C 4.672646 3.671563 2.411787 2.797528 2.416965 28 C 3.496362 2.379058 1.394984 2.425147 2.783890 29 H 3.779540 2.544472 2.139929 3.397920 3.866679 30 H 5.614359 4.525732 3.393192 3.880352 3.399866 31 H 5.997820 5.282808 3.861006 3.392999 2.152244 32 H 4.837996 4.634718 3.387376 2.140733 1.083194 33 H 2.516782 2.757067 2.152677 1.081370 2.151126 26 27 28 29 30 26 C 0.000000 27 C 1.390885 0.000000 28 C 2.405926 1.390446 0.000000 29 H 3.395664 2.159525 1.083016 0.000000 30 H 2.150736 1.082824 2.146936 2.491113 0.000000 31 H 1.083250 2.148010 3.388251 4.294528 2.478162 32 H 2.152577 3.396431 3.867071 4.949873 4.292380 33 H 3.400112 3.878848 3.401834 4.283484 4.961671 31 32 33 31 H 0.000000 32 H 2.475677 0.000000 33 H 4.292437 2.478158 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.443076 0.069563 -0.881649 2 6 0 1.241043 -1.183668 -0.779730 3 6 0 2.525573 -1.206833 -0.403814 4 6 0 3.210254 0.010887 -0.006770 5 6 0 2.449450 1.249059 0.000616 6 6 0 1.171141 1.274887 -0.395936 7 1 0 0.625969 2.211142 -0.406053 8 1 0 2.932756 2.169389 0.289564 9 7 0 4.479218 -0.007311 0.334629 10 6 0 5.328984 -1.200619 0.182045 11 1 0 5.282949 -1.810473 1.085529 12 1 0 5.028181 -1.785320 -0.680633 13 1 0 6.350875 -0.863757 0.031189 14 6 0 5.173434 1.169212 0.888741 15 1 0 4.522855 1.724301 1.556452 16 1 0 6.029176 0.815836 1.456735 17 1 0 5.522460 1.813458 0.080059 18 1 0 3.050072 -2.148728 -0.362951 19 1 0 0.739389 -2.106453 -1.045116 20 1 0 0.198705 0.233491 -1.943044 21 7 0 -0.838387 -0.087214 -0.133761 22 7 0 -1.825377 0.151669 -0.846280 23 6 0 -3.099860 0.039330 -0.217403 24 6 0 -3.297772 -0.335773 1.116704 25 6 0 -4.588215 -0.412668 1.615449 26 6 0 -5.681220 -0.116871 0.796572 27 6 0 -5.481626 0.256820 -0.528222 28 6 0 -4.189784 0.333996 -1.036681 29 1 0 -4.008978 0.621675 -2.065016 30 1 0 -6.327509 0.486457 -1.164033 31 1 0 -6.686210 -0.178826 1.196057 32 1 0 -4.749580 -0.703088 2.646433 33 1 0 -2.446155 -0.563036 1.743170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7511677 0.1560791 0.1558136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1070.9908584725 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.10D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.890658 -0.454672 0.000167 -0.001288 Ang= -54.09 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19051200. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 2518. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1458 753. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 2518. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2222 881. Error on total polarization charges = 0.01661 SCF Done: E(RB3LYP) = -707.345068706 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000515825 0.000379540 0.000685657 2 6 -0.000111284 -0.000241422 -0.000045990 3 6 0.000103873 -0.000483869 0.000166556 4 6 -0.000071614 -0.000692215 -0.000498756 5 6 0.000658407 0.000284264 0.000684240 6 6 -0.000064834 0.000418640 -0.000347567 7 1 0.000166737 0.000081045 0.000145053 8 1 0.000134806 0.000157087 0.000162263 9 7 0.000187753 -0.000130695 0.000009104 10 6 -0.000067979 0.000443763 0.000122556 11 1 0.000089321 -0.000061778 0.000206796 12 1 -0.000080267 0.000055555 -0.000064812 13 1 0.000021047 0.000032960 0.000094438 14 6 -0.000238546 -0.000389737 -0.000387439 15 1 -0.000169167 0.000180597 -0.000384432 16 1 -0.000175218 -0.000057330 -0.000081211 17 1 0.000042774 0.000181199 0.000095374 18 1 -0.000077697 0.000190410 -0.000011467 19 1 -0.000002838 0.000292915 0.000120521 20 1 -0.000072864 -0.000294262 -0.000184866 21 7 0.000695246 -0.000420924 -0.000296458 22 7 -0.000719685 0.000231675 -0.000539060 23 6 0.000318736 -0.000187177 0.000283400 24 6 -0.000064560 0.000014237 0.000111246 25 6 0.000072090 0.000053556 -0.000049708 26 6 0.000072598 0.000011958 -0.000018684 27 6 -0.000019030 -0.000075928 0.000013616 28 6 -0.000134973 -0.000042389 -0.000104105 29 1 -0.000000915 0.000032599 0.000047413 30 1 0.000002557 0.000050200 0.000008309 31 1 0.000002655 0.000009842 0.000043272 32 1 -0.000029147 -0.000008826 -0.000000124 33 1 0.000047843 -0.000015493 0.000014864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719685 RMS 0.000257106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691762 RMS 0.000318437 Search for a local minimum. Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= 1.21D-04 DEPred=-2.19D-05 R=-5.50D+00 Trust test=-5.50D+00 RLast= 2.26D-01 DXMaxT set to 1.31D-01 ITU= -1 -1 1 1 0 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00137 0.00205 0.00684 0.00959 0.01250 Eigenvalues --- 0.01337 0.01576 0.01608 0.01958 0.01998 Eigenvalues --- 0.02030 0.02107 0.02120 0.02161 0.02184 Eigenvalues --- 0.02195 0.02207 0.02221 0.02227 0.02243 Eigenvalues --- 0.02247 0.02434 0.02923 0.05541 0.06883 Eigenvalues --- 0.07167 0.07390 0.07602 0.07769 0.07862 Eigenvalues --- 0.08936 0.14882 0.15938 0.15964 0.15982 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16041 0.16047 0.16095 0.16243 0.16655 Eigenvalues --- 0.16865 0.18613 0.20743 0.21795 0.22007 Eigenvalues --- 0.22155 0.22657 0.23474 0.24958 0.25047 Eigenvalues --- 0.25271 0.27246 0.27913 0.30747 0.32266 Eigenvalues --- 0.33604 0.33975 0.34535 0.34584 0.34648 Eigenvalues --- 0.35065 0.35107 0.35302 0.35461 0.35532 Eigenvalues --- 0.35573 0.35611 0.35634 0.35659 0.35684 Eigenvalues --- 0.35805 0.35973 0.36161 0.36591 0.37370 Eigenvalues --- 0.39057 0.41964 0.42364 0.43283 0.45985 Eigenvalues --- 0.46170 0.47149 0.48723 0.52274 0.53281 Eigenvalues --- 0.57215 0.61490 0.88150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.30402062D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.23694 0.00000 0.76306 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08922984 RMS(Int)= 0.00197588 Iteration 2 RMS(Cart)= 0.00418634 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81419 0.00025 0.00120 0.00000 0.00120 2.81539 R2 2.81487 0.00045 0.00097 0.00000 0.00097 2.81584 R3 2.08140 0.00035 0.00083 0.00000 0.00083 2.08223 R4 2.81947 -0.00023 -0.00241 0.00000 -0.00241 2.81706 R5 2.52960 0.00019 0.00032 0.00000 0.00032 2.52992 R6 2.04721 0.00002 -0.00003 0.00000 -0.00003 2.04718 R7 2.74451 0.00008 -0.00001 0.00000 -0.00001 2.74450 R8 2.03875 -0.00001 -0.00015 0.00000 -0.00015 2.03860 R9 2.74625 -0.00073 -0.00114 0.00000 -0.00114 2.74512 R10 2.48350 -0.00055 0.00021 0.00000 0.00021 2.48372 R11 2.52969 0.00016 0.00029 0.00000 0.00029 2.52998 R12 2.03888 0.00008 -0.00027 0.00000 -0.00027 2.03861 R13 2.04744 -0.00011 -0.00022 0.00000 -0.00022 2.04722 R14 2.78334 0.00024 -0.00015 0.00000 -0.00015 2.78318 R15 2.78578 -0.00031 -0.00046 0.00000 -0.00046 2.78532 R16 2.06173 0.00005 0.00015 0.00000 0.00015 2.06188 R17 2.04978 0.00001 -0.00013 0.00000 -0.00013 2.04965 R18 2.05320 0.00003 0.00006 0.00000 0.00006 2.05325 R19 2.05034 0.00039 0.00028 0.00000 0.00028 2.05063 R20 2.05258 -0.00017 -0.00037 0.00000 -0.00037 2.05221 R21 2.06217 -0.00017 -0.00035 0.00000 -0.00035 2.06182 R22 2.34425 0.00040 0.00065 0.00000 0.00065 2.34490 R23 2.69405 -0.00042 -0.00103 0.00000 -0.00103 2.69301 R24 2.64542 0.00003 0.00042 0.00000 0.00042 2.64584 R25 2.63614 0.00010 0.00038 0.00000 0.00038 2.63651 R26 2.61841 -0.00004 -0.00019 0.00000 -0.00019 2.61823 R27 2.04349 0.00003 -0.00003 0.00000 -0.00003 2.04346 R28 2.64070 -0.00003 -0.00003 0.00000 -0.00003 2.64066 R29 2.04694 -0.00001 -0.00001 0.00000 -0.00001 2.04693 R30 2.62839 0.00005 0.00001 0.00000 0.00001 2.62840 R31 2.04705 -0.00002 0.00002 0.00000 0.00002 2.04707 R32 2.62756 0.00000 -0.00004 0.00000 -0.00004 2.62752 R33 2.04624 -0.00002 -0.00005 0.00000 -0.00005 2.04619 R34 2.04660 -0.00004 -0.00008 0.00000 -0.00008 2.04653 A1 1.97876 -0.00002 -0.00047 0.00000 -0.00046 1.97830 A2 1.88608 -0.00000 0.00005 0.00000 0.00005 1.88613 A3 1.91504 0.00028 -0.00239 0.00000 -0.00239 1.91265 A4 1.87783 0.00016 0.00473 0.00000 0.00472 1.88256 A5 1.91918 -0.00049 -0.00446 0.00000 -0.00446 1.91472 A6 1.88402 0.00008 0.00297 0.00000 0.00297 1.88698 A7 2.15073 -0.00009 0.00042 0.00000 0.00042 2.15116 A8 2.03973 0.00015 0.00013 0.00000 0.00013 2.03986 A9 2.09256 -0.00006 -0.00047 0.00000 -0.00047 2.09210 A10 2.11140 -0.00023 -0.00027 0.00000 -0.00026 2.11114 A11 2.08549 0.00004 -0.00154 0.00000 -0.00155 2.08394 A12 2.08572 0.00018 0.00162 0.00000 0.00162 2.08734 A13 2.05890 0.00048 0.00085 0.00000 0.00086 2.05976 A14 2.11135 0.00100 0.00147 0.00000 0.00147 2.11282 A15 2.11294 -0.00149 -0.00235 0.00000 -0.00235 2.11058 A16 2.11163 -0.00009 0.00009 0.00000 0.00010 2.11173 A17 2.08703 -0.00015 0.00006 0.00000 0.00006 2.08709 A18 2.08361 0.00025 0.00018 0.00000 0.00019 2.08380 A19 2.15044 -0.00007 0.00033 0.00000 0.00033 2.15077 A20 2.03784 0.00024 0.00173 0.00000 0.00173 2.03957 A21 2.09432 -0.00017 -0.00194 0.00000 -0.00194 2.09237 A22 2.14288 0.00080 0.00205 0.00000 0.00206 2.14494 A23 2.14278 -0.00164 -0.00240 0.00000 -0.00239 2.14038 A24 1.99748 0.00084 0.00038 0.00000 0.00039 1.99786 A25 1.92063 0.00030 -0.00025 0.00000 -0.00025 1.92038 A26 1.93813 -0.00017 0.00036 0.00000 0.00036 1.93849 A27 1.88160 0.00008 0.00075 0.00000 0.00075 1.88235 A28 1.92367 -0.00006 -0.00050 0.00000 -0.00050 1.92317 A29 1.90495 -0.00019 -0.00046 0.00000 -0.00046 1.90449 A30 1.89391 0.00004 0.00010 0.00000 0.00010 1.89402 A31 1.93612 -0.00025 0.00043 0.00000 0.00043 1.93656 A32 1.88380 -0.00013 -0.00056 0.00000 -0.00056 1.88325 A33 1.92116 0.00022 0.00036 0.00000 0.00036 1.92152 A34 1.89340 0.00019 0.00052 0.00000 0.00052 1.89392 A35 1.92388 -0.00001 -0.00019 0.00000 -0.00019 1.92369 A36 1.90456 -0.00001 -0.00059 0.00000 -0.00059 1.90397 A37 1.95542 0.00169 0.00463 0.00000 0.00463 1.96005 A38 2.02944 -0.00112 -0.00238 0.00000 -0.00238 2.02706 A39 2.17474 -0.00033 -0.00055 0.00000 -0.00055 2.17419 A40 2.00729 0.00029 0.00083 0.00000 0.00083 2.00812 A41 2.10115 0.00004 -0.00028 0.00000 -0.00028 2.10087 A42 2.08239 0.00001 0.00021 0.00000 0.00021 2.08260 A43 2.09102 -0.00004 -0.00042 0.00000 -0.00042 2.09060 A44 2.10977 0.00003 0.00021 0.00000 0.00021 2.10998 A45 2.10108 -0.00003 -0.00014 0.00000 -0.00014 2.10094 A46 2.09003 0.00004 0.00037 0.00000 0.00037 2.09041 A47 2.09207 -0.00001 -0.00024 0.00000 -0.00024 2.09184 A48 2.09761 0.00006 0.00019 0.00000 0.00019 2.09780 A49 2.09145 -0.00006 -0.00025 0.00000 -0.00025 2.09120 A50 2.09412 0.00000 0.00006 0.00000 0.00006 2.09418 A51 2.09041 -0.00000 -0.00002 0.00000 -0.00002 2.09039 A52 2.09920 -0.00004 -0.00039 0.00000 -0.00039 2.09881 A53 2.09358 0.00005 0.00040 0.00000 0.00040 2.09398 A54 2.09372 -0.00007 0.00003 0.00000 0.00003 2.09376 A55 2.07524 0.00001 -0.00036 0.00000 -0.00036 2.07488 A56 2.11422 0.00006 0.00033 0.00000 0.00033 2.11455 D1 -0.10012 -0.00011 0.00910 0.00000 0.00910 -0.09101 D2 3.06082 -0.00029 0.00299 0.00000 0.00299 3.06381 D3 1.97967 0.00007 0.01476 0.00000 0.01476 1.99444 D4 -1.14258 -0.00010 0.00865 0.00000 0.00865 -1.13393 D5 -2.25333 0.00032 0.01702 0.00000 0.01702 -2.23631 D6 0.90761 0.00015 0.01091 0.00000 0.01091 0.91851 D7 0.08069 0.00004 -0.00596 0.00000 -0.00596 0.07474 D8 -3.09769 0.00010 -0.00228 0.00000 -0.00228 -3.09997 D9 -2.00382 -0.00005 -0.00894 0.00000 -0.00893 -2.01276 D10 1.10098 0.00001 -0.00526 0.00000 -0.00526 1.09573 D11 2.23163 0.00002 -0.01274 0.00000 -0.01274 2.21889 D12 -0.94675 0.00008 -0.00906 0.00000 -0.00906 -0.95582 D13 -2.18247 0.00003 0.10957 0.00000 0.10957 -2.07290 D14 1.91288 0.00020 0.11490 0.00000 0.11490 2.02778 D15 -0.13100 0.00023 0.11000 0.00000 0.11000 -0.02100 D16 0.05060 0.00012 -0.00048 0.00000 -0.00047 0.05013 D17 -3.12780 -0.00018 -0.00580 0.00000 -0.00580 -3.13359 D18 -3.11089 0.00030 0.00582 0.00000 0.00582 -3.10507 D19 -0.00611 0.00000 0.00050 0.00000 0.00050 -0.00561 D20 0.02530 -0.00003 -0.01145 0.00000 -0.01145 0.01385 D21 -3.11575 -0.00041 -0.01960 0.00000 -0.01960 -3.13536 D22 -3.07948 0.00028 -0.00605 0.00000 -0.00605 -3.08553 D23 0.06265 -0.00011 -0.01420 0.00000 -0.01420 0.04845 D24 -0.04422 -0.00005 0.01452 0.00000 0.01452 -0.02970 D25 -3.13973 -0.00020 0.00467 0.00000 0.00466 -3.13506 D26 3.09684 0.00034 0.02265 0.00000 0.02266 3.11950 D27 0.00133 0.00018 0.01280 0.00000 0.01280 0.01413 D28 0.13601 -0.00022 -0.01671 0.00000 -0.01671 0.11930 D29 -3.01716 -0.00007 -0.00626 0.00000 -0.00626 -3.02342 D30 -3.00503 -0.00062 -0.02510 0.00000 -0.02510 -3.03013 D31 0.12498 -0.00047 -0.01464 0.00000 -0.01464 0.11034 D32 -0.01279 0.00003 -0.00565 0.00000 -0.00565 -0.01844 D33 -3.11645 -0.00004 -0.00951 0.00000 -0.00951 -3.12596 D34 3.08281 0.00017 0.00418 0.00000 0.00418 3.08699 D35 -0.02085 0.00010 0.00032 0.00000 0.00032 -0.02053 D36 -1.56645 0.00001 0.00410 0.00000 0.00410 -1.56235 D37 0.56834 0.00002 0.00355 0.00000 0.00355 0.57189 D38 2.64086 0.00003 0.00435 0.00000 0.00435 2.64521 D39 1.58585 -0.00011 -0.00556 0.00000 -0.00556 1.58029 D40 -2.56256 -0.00010 -0.00611 0.00000 -0.00611 -2.56867 D41 -0.49003 -0.00010 -0.00531 0.00000 -0.00531 -0.49534 D42 0.66175 -0.00016 -0.00548 0.00000 -0.00548 0.65627 D43 2.73385 -0.00016 -0.00494 0.00000 -0.00494 2.72891 D44 -1.47231 -0.00012 -0.00578 0.00000 -0.00578 -1.47810 D45 -2.49054 -0.00002 0.00418 0.00000 0.00418 -2.48636 D46 -0.41844 -0.00002 0.00472 0.00000 0.00472 -0.41372 D47 1.65858 0.00002 0.00388 0.00000 0.00388 1.66246 D48 -3.13293 0.00000 -0.00682 0.00000 -0.00682 -3.13975 D49 -0.01820 0.00007 0.01827 0.00000 0.01827 0.00008 D50 3.12477 0.00006 0.01688 0.00000 0.01688 -3.14153 D51 -3.13915 -0.00005 -0.00198 0.00000 -0.00198 -3.14113 D52 0.00045 -0.00001 -0.00025 0.00000 -0.00025 0.00020 D53 0.00099 -0.00004 -0.00051 0.00000 -0.00051 0.00048 D54 3.14059 -0.00000 0.00121 0.00000 0.00121 -3.14138 D55 3.14124 0.00003 0.00008 0.00000 0.00008 3.14132 D56 -0.00136 0.00003 0.00095 0.00000 0.00095 -0.00041 D57 0.00096 0.00002 -0.00125 0.00000 -0.00125 -0.00029 D58 3.14154 0.00002 -0.00038 0.00000 -0.00038 3.14116 D59 -0.00185 0.00003 0.00154 0.00000 0.00154 -0.00032 D60 3.14059 0.00001 0.00088 0.00000 0.00088 3.14148 D61 -3.14143 -0.00001 -0.00021 0.00000 -0.00021 3.14154 D62 0.00101 -0.00003 -0.00086 0.00000 -0.00086 0.00015 D63 0.00078 0.00000 -0.00081 0.00000 -0.00081 -0.00003 D64 -3.14042 -0.00002 -0.00102 0.00000 -0.00102 -3.14144 D65 3.14152 0.00002 -0.00015 0.00000 -0.00015 3.14136 D66 0.00032 -0.00000 -0.00037 0.00000 -0.00037 -0.00005 D67 0.00119 -0.00002 -0.00097 0.00000 -0.00097 0.00022 D68 -3.14147 -0.00001 0.00011 0.00000 0.00011 -3.14136 D69 -3.14080 0.00000 -0.00075 0.00000 -0.00075 -3.14155 D70 -0.00028 0.00002 0.00033 0.00000 0.00033 0.00005 D71 -0.00205 0.00001 0.00199 0.00000 0.00199 -0.00006 D72 3.14058 0.00001 0.00110 0.00000 0.00110 -3.14151 D73 3.14061 -0.00000 0.00091 0.00000 0.00091 3.14152 D74 0.00006 -0.00000 0.00002 0.00000 0.00002 0.00007 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.332924 0.001800 NO RMS Displacement 0.091085 0.001200 NO Predicted change in Energy=-6.515731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293593 0.039356 -0.354498 2 6 0 0.098280 -0.078339 1.117785 3 6 0 1.109955 -0.081062 1.994616 4 6 0 2.482121 0.095395 1.552712 5 6 0 2.721950 0.292383 0.133599 6 6 0 1.711825 0.277065 -0.744933 7 1 0 1.912825 0.411434 -1.800952 8 1 0 3.732020 0.419973 -0.223133 9 7 0 3.477387 0.086088 2.411088 10 6 0 3.302087 -0.244553 3.835545 11 1 0 3.078493 0.659374 4.404242 12 1 0 2.513793 -0.977009 3.971634 13 1 0 4.234597 -0.670162 4.195880 14 6 0 4.863442 0.405294 2.024533 15 1 0 4.887479 1.204198 1.290562 16 1 0 5.389821 0.738352 2.914116 17 1 0 5.356892 -0.484240 1.629981 18 1 0 0.897615 -0.177149 3.047919 19 1 0 -0.921329 -0.177452 1.470154 20 1 0 -0.030960 -0.905690 -0.818897 21 7 0 -0.564754 1.135971 -0.886408 22 7 0 -1.392206 0.726332 -1.715430 23 6 0 -2.255604 1.709835 -2.279454 24 6 0 -2.223330 3.072621 -1.959911 25 6 0 -3.116052 3.935194 -2.575250 26 6 0 -4.039302 3.450890 -3.505694 27 6 0 -4.069169 2.096729 -3.821811 28 6 0 -3.176656 1.224728 -3.208363 29 1 0 -3.180184 0.166338 -3.437785 30 1 0 -4.784040 1.720478 -4.542812 31 1 0 -4.733059 4.133374 -3.981482 32 1 0 -3.097510 4.990865 -2.333352 33 1 0 -1.505364 3.438351 -1.238739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489838 0.000000 3 C 2.489836 1.338778 0.000000 4 C 2.903488 2.429413 1.452328 0.000000 5 C 2.489815 2.826606 2.490255 1.452653 0.000000 6 C 1.490076 2.489891 2.827654 2.430130 1.338808 7 H 2.202858 3.471524 3.910689 3.416290 2.100320 8 H 3.461923 3.905182 3.470544 2.195729 1.078786 9 N 4.217487 3.621883 2.409590 1.314325 2.408360 10 C 5.166053 4.204548 2.867262 2.449334 3.785401 11 H 5.548486 4.497409 3.198388 2.967315 4.301185 12 H 4.967666 3.845357 2.584973 2.646174 4.047863 13 H 6.061424 5.189802 3.867297 3.262451 4.440351 14 C 5.164999 4.874717 3.784984 2.447313 2.859085 15 H 5.016659 4.960966 4.051823 2.661562 2.619062 16 H 6.094585 5.647495 4.453557 3.274375 3.879136 17 H 5.463452 5.299066 4.281587 2.933642 3.128133 18 H 3.462392 2.091439 1.078781 2.195583 3.470147 19 H 2.202815 1.083323 2.100111 3.415367 3.909041 20 H 1.101868 2.109965 3.146038 3.597538 3.149785 21 N 1.490723 2.435355 3.547692 4.039252 3.543231 22 N 2.272882 3.300932 4.547212 5.107763 4.531391 23 C 3.604770 4.503284 5.727301 6.303805 5.710346 24 C 4.255931 4.979019 6.057621 6.583590 6.047173 25 C 5.633381 6.330789 7.407639 7.945041 7.395283 26 C 6.351581 7.138039 8.321234 8.909308 8.302720 27 C 5.940432 6.818955 8.086836 8.706907 8.063512 28 C 4.646750 5.580210 6.866666 7.480975 6.843357 29 H 4.646494 5.617954 6.926577 7.547966 6.899700 30 H 6.793417 7.688638 8.984581 9.622547 8.958135 31 H 7.428542 8.190414 9.360343 9.949442 9.341535 32 H 6.319247 6.915218 7.884066 8.378508 7.875767 33 H 3.946048 4.526807 5.448003 5.904878 5.445238 6 7 8 9 10 6 C 0.000000 7 H 1.083343 0.000000 8 H 2.091384 2.408123 0.000000 9 N 3.621347 4.504996 2.667478 0.000000 10 C 4.876659 5.842129 4.135131 1.472797 0.000000 11 H 5.341156 6.318599 4.679424 2.111974 1.091098 12 H 4.945893 5.967553 4.586034 2.119904 1.084628 13 H 5.627899 6.520925 4.579154 2.081048 1.086535 14 C 4.197508 4.831202 2.516413 1.473928 2.477882 15 H 3.884276 4.362855 2.059458 2.119931 3.330059 16 H 5.208558 5.867558 3.562583 2.082279 2.484707 17 H 4.416596 4.943190 2.625231 2.113750 3.023936 18 H 3.905762 4.988851 4.369232 2.670219 2.531083 19 H 3.470834 4.367991 4.987765 4.505942 4.841159 20 H 2.107529 2.545103 4.033899 4.870825 5.762824 21 N 2.437324 2.738566 4.406230 5.321151 6.257408 22 N 3.283095 3.321100 5.345887 6.414905 7.334326 23 C 4.488661 4.392108 6.460948 7.583201 8.491218 24 C 4.977624 4.920870 6.746787 7.779665 8.667248 25 C 6.327746 6.189187 8.048934 9.118807 9.988048 26 C 7.125337 6.897264 8.964101 10.140553 11.020258 27 C 6.796929 6.535162 8.753316 9.992108 10.883571 28 C 5.555519 5.342758 7.568952 8.783565 9.682434 29 H 5.585289 5.355187 7.627377 8.862224 9.751410 30 H 7.661827 7.353870 9.637128 10.921499 11.808627 31 H 8.178197 7.923088 9.978583 11.164986 12.034772 32 H 6.919009 6.808678 8.484608 9.476066 10.315994 33 H 4.537386 4.600253 6.129621 7.027568 7.900869 11 12 13 14 15 11 H 0.000000 12 H 1.784317 0.000000 13 H 1.774164 1.762273 0.000000 14 C 2.985567 3.350047 2.503358 0.000000 15 H 3.642014 4.192874 3.518573 1.085145 0.000000 16 H 2.751172 3.511744 2.227414 1.085984 1.762182 17 H 3.767689 3.716096 2.806769 1.091070 1.785043 18 H 2.701039 2.026094 3.563190 4.136948 4.573340 19 H 5.030678 4.323975 5.852855 5.840419 5.973563 20 H 6.276887 5.424946 6.587749 5.810245 5.752607 21 N 6.441380 6.127211 7.219802 6.202643 5.871175 22 N 7.579052 7.106399 8.279776 7.295445 6.978452 23 C 8.615559 8.309175 9.471908 8.420626 8.001520 24 C 8.627603 8.603665 9.675071 8.556445 8.038668 25 C 9.890233 9.934113 11.004070 9.863596 9.298352 26 C 11.001030 10.883923 12.031405 10.914115 10.379745 27 C 10.991952 10.654625 11.869776 10.808895 10.351546 28 C 9.869056 9.422378 10.646130 9.627972 9.234231 29 H 10.045472 9.414250 10.674808 9.725941 9.408592 30 H 11.958058 11.533889 12.783415 11.744515 11.306329 31 H 11.975366 11.911547 13.052282 11.919045 11.354703 32 H 10.114346 10.337074 11.333044 10.168352 9.551526 33 H 7.783167 7.924457 8.908541 7.772391 7.228917 16 17 18 19 20 16 H 0.000000 17 H 1.773364 0.000000 18 H 4.586497 4.689350 0.000000 19 H 6.538680 6.287744 2.407883 0.000000 20 H 6.784035 5.933260 4.042931 2.561804 0.000000 21 N 7.075242 6.634997 4.397925 2.721325 2.111368 22 N 8.211500 7.629390 5.361815 3.344622 2.306569 23 C 9.293518 8.834463 6.471817 4.404737 3.731386 24 C 9.336220 9.110342 6.736443 4.901380 4.683519 25 C 10.616158 10.440601 8.039958 6.172193 6.003060 26 C 11.725194 11.408280 8.971380 6.902585 6.501190 27 C 11.691466 11.190802 8.776825 6.563969 5.859960 28 C 10.540675 9.957489 7.596447 5.379696 4.488165 29 H 10.682641 9.949229 7.668819 5.413731 4.233843 30 H 12.652185 12.074877 9.669612 7.394487 6.584533 31 H 12.710159 12.434548 9.984868 7.926717 7.583129 32 H 10.846869 10.824126 8.463302 6.775981 6.816645 33 H 8.489980 8.408735 6.100950 4.555571 4.606606 21 22 23 24 25 21 N 0.000000 22 N 1.240870 0.000000 23 C 2.264701 1.425081 0.000000 24 C 2.766567 2.501121 1.400119 0.000000 25 C 4.146921 3.742690 2.404182 1.385507 0.000000 26 C 4.928690 4.199449 2.777861 2.414599 1.397378 27 C 4.671249 3.671642 2.411963 2.797527 2.417085 28 C 3.495909 2.379392 1.395183 2.425319 2.784085 29 H 3.780236 2.544988 2.139851 3.397965 3.866828 30 H 5.613672 4.526252 3.393507 3.880323 3.399772 31 H 5.994887 5.282445 3.861117 3.392741 2.152087 32 H 4.834119 4.634234 3.387752 2.140866 1.083189 33 H 2.511939 2.755918 2.152607 1.081352 2.151147 26 27 28 29 30 26 C 0.000000 27 C 1.390890 0.000000 28 C 2.405901 1.390425 0.000000 29 H 3.395730 2.159671 1.082976 0.000000 30 H 2.150483 1.082797 2.147139 2.491745 0.000000 31 H 1.083263 2.148062 3.388263 4.294695 2.477853 32 H 2.152412 3.396417 3.867259 4.950017 4.292030 33 H 3.400012 3.878828 3.401876 4.283327 4.961623 31 32 33 31 H 0.000000 32 H 2.475206 0.000000 33 H 4.292286 2.478590 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442107 -0.607519 -0.685787 2 6 0 1.211975 -1.354221 0.348310 3 6 0 2.494625 -1.099394 0.635013 4 6 0 3.205335 -0.015104 -0.019558 5 6 0 2.477930 0.795112 -0.981136 6 6 0 1.200580 0.528697 -1.280815 7 1 0 0.679633 1.135725 -2.011406 8 1 0 2.982912 1.603312 -1.486691 9 7 0 4.466541 0.232346 0.255359 10 6 0 5.283633 -0.639818 1.116069 11 1 0 5.198634 -0.323440 2.156825 12 1 0 4.985301 -1.677677 1.014759 13 1 0 6.318568 -0.545688 0.798882 14 6 0 5.179965 1.407811 -0.275465 15 1 0 4.529571 2.275950 -0.304839 16 1 0 6.011332 1.622130 0.389560 17 1 0 5.566975 1.192656 -1.272643 18 1 0 2.994515 -1.684118 1.391304 19 1 0 0.689100 -2.145592 0.871685 20 1 0 0.191508 -1.308780 -1.497911 21 7 0 -0.832149 -0.107106 -0.095779 22 7 0 -1.830436 -0.573301 -0.666605 23 6 0 -3.095354 -0.146075 -0.168290 24 6 0 -3.269605 0.744300 0.898107 25 6 0 -4.552604 1.085811 1.294231 26 6 0 -5.661935 0.547865 0.636459 27 6 0 -5.486297 -0.336129 -0.422920 28 6 0 -4.201892 -0.683909 -0.826199 29 1 0 -4.039223 -1.369971 -1.648206 30 1 0 -6.345228 -0.753363 -0.933411 31 1 0 -6.661021 0.821201 0.953590 32 1 0 -4.695792 1.773906 2.118440 33 1 0 -2.405249 1.155607 1.401134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7238361 0.1568624 0.1563833 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.4054139383 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.04D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.901364 0.433061 -0.000170 0.001183 Ang= 51.32 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18570432. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1013. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 2205 1019. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1013. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-14 for 1467 1442. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -707.345180304 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000117846 0.000071333 0.000197530 2 6 0.000052863 -0.000037737 0.000018382 3 6 -0.000059320 -0.000038839 -0.000012494 4 6 0.000087990 -0.000181989 0.000047903 5 6 0.000042293 0.000012118 0.000043828 6 6 0.000089519 0.000010743 -0.000080614 7 1 0.000007514 0.000000041 0.000006594 8 1 0.000032927 0.000096500 0.000014094 9 7 -0.000063398 0.000016579 -0.000116806 10 6 0.000000992 0.000001486 0.000075192 11 1 -0.000017073 0.000007254 0.000013437 12 1 -0.000012780 -0.000025907 -0.000018190 13 1 -0.000025143 0.000051080 -0.000024585 14 6 0.000039425 -0.000061047 -0.000048981 15 1 0.000009692 -0.000013750 -0.000087218 16 1 -0.000030120 0.000042807 0.000035783 17 1 0.000009986 0.000011324 0.000029101 18 1 0.000022497 0.000064062 0.000041535 19 1 -0.000013314 0.000064220 0.000011807 20 1 0.000007591 -0.000033817 -0.000008456 21 7 -0.000020551 -0.000111450 -0.000162996 22 7 0.000012567 -0.000010323 -0.000002992 23 6 -0.000103171 0.000127260 -0.000038118 24 6 0.000023864 -0.000073736 0.000034053 25 6 -0.000020085 0.000010395 -0.000035648 26 6 0.000026754 0.000013638 0.000016459 27 6 -0.000016524 -0.000001498 -0.000003128 28 6 0.000036578 -0.000019904 0.000026539 29 1 -0.000018070 0.000001944 0.000000758 30 1 0.000004752 -0.000001106 0.000000982 31 1 0.000002558 0.000000480 0.000004478 32 1 0.000005114 -0.000002940 0.000007712 33 1 0.000001919 0.000010782 0.000014058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197530 RMS 0.000053516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498222 RMS 0.000060708 Search for a local minimum. Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.12D-04 DEPred=-6.52D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 2.2075D-01 6.1945D-01 Trust test= 1.71D+00 RLast= 2.06D-01 DXMaxT set to 2.21D-01 ITU= 1 -1 -1 1 1 0 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00069 0.00236 0.00684 0.01007 0.01263 Eigenvalues --- 0.01335 0.01554 0.01609 0.01972 0.02010 Eigenvalues --- 0.02030 0.02101 0.02124 0.02163 0.02185 Eigenvalues --- 0.02198 0.02206 0.02226 0.02233 0.02244 Eigenvalues --- 0.02255 0.02572 0.02978 0.05291 0.06899 Eigenvalues --- 0.07256 0.07407 0.07662 0.07738 0.08005 Eigenvalues --- 0.09525 0.15431 0.15947 0.15978 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16019 Eigenvalues --- 0.16047 0.16096 0.16158 0.16335 0.16694 Eigenvalues --- 0.16755 0.18988 0.20748 0.21917 0.22005 Eigenvalues --- 0.22167 0.22963 0.23792 0.24740 0.25052 Eigenvalues --- 0.25123 0.27068 0.28143 0.31885 0.32659 Eigenvalues --- 0.33734 0.33985 0.34376 0.34567 0.34593 Eigenvalues --- 0.35083 0.35130 0.35353 0.35476 0.35539 Eigenvalues --- 0.35599 0.35614 0.35635 0.35678 0.35704 Eigenvalues --- 0.35810 0.35995 0.36369 0.36926 0.37324 Eigenvalues --- 0.39226 0.42021 0.42611 0.43767 0.45998 Eigenvalues --- 0.46136 0.47154 0.47243 0.48939 0.53142 Eigenvalues --- 0.57010 0.60989 0.88937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.07973236D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.10752 0.00000 0.00000 0.83054 0.06194 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02480483 RMS(Int)= 0.00014605 Iteration 2 RMS(Cart)= 0.00028558 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81539 0.00001 0.00032 0.00000 0.00032 2.81571 R2 2.81584 0.00016 0.00027 0.00000 0.00027 2.81610 R3 2.08223 0.00003 0.00022 0.00000 0.00022 2.08245 R4 2.81706 0.00005 -0.00058 0.00000 -0.00058 2.81647 R5 2.52992 -0.00003 0.00009 0.00000 0.00009 2.53001 R6 2.04718 0.00001 -0.00001 0.00000 -0.00001 2.04717 R7 2.74450 0.00002 -0.00001 0.00000 -0.00001 2.74450 R8 2.03860 0.00003 -0.00004 0.00000 -0.00004 2.03856 R9 2.74512 -0.00002 -0.00034 0.00000 -0.00034 2.74478 R10 2.48372 -0.00016 0.00005 0.00000 0.00005 2.48376 R11 2.52998 0.00005 0.00009 0.00000 0.00009 2.53007 R12 2.03861 0.00004 -0.00007 0.00000 -0.00007 2.03854 R13 2.04722 -0.00000 -0.00007 0.00000 -0.00007 2.04715 R14 2.78318 0.00005 -0.00005 0.00000 -0.00005 2.78313 R15 2.78532 0.00004 -0.00017 0.00000 -0.00017 2.78515 R16 2.06188 0.00001 0.00004 0.00000 0.00004 2.06192 R17 2.04965 0.00003 -0.00004 0.00000 -0.00004 2.04961 R18 2.05325 -0.00005 0.00002 0.00000 0.00002 2.05327 R19 2.05063 0.00005 0.00007 0.00000 0.00007 2.05070 R20 2.05221 0.00003 -0.00012 0.00000 -0.00012 2.05209 R21 2.06182 -0.00002 -0.00010 0.00000 -0.00010 2.06172 R22 2.34490 -0.00001 0.00019 0.00000 0.00019 2.34509 R23 2.69301 0.00007 -0.00032 0.00000 -0.00032 2.69269 R24 2.64584 -0.00004 0.00013 0.00000 0.00013 2.64598 R25 2.63651 -0.00003 0.00012 0.00000 0.00012 2.63663 R26 2.61823 -0.00000 -0.00006 0.00000 -0.00006 2.61817 R27 2.04346 0.00001 -0.00001 0.00000 -0.00001 2.04345 R28 2.64066 -0.00003 -0.00000 0.00000 -0.00000 2.64066 R29 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04693 R30 2.62840 0.00002 0.00000 0.00000 0.00000 2.62840 R31 2.04707 -0.00000 0.00001 0.00000 0.00001 2.04708 R32 2.62752 0.00002 -0.00001 0.00000 -0.00001 2.62751 R33 2.04619 -0.00000 -0.00002 0.00000 -0.00002 2.04617 R34 2.04653 -0.00000 -0.00002 0.00000 -0.00002 2.04651 A1 1.97830 -0.00001 -0.00011 0.00000 -0.00011 1.97819 A2 1.88613 0.00001 0.00005 0.00000 0.00005 1.88617 A3 1.91265 -0.00001 -0.00068 0.00000 -0.00068 1.91198 A4 1.88256 0.00001 0.00135 0.00000 0.00135 1.88391 A5 1.91472 -0.00002 -0.00126 0.00000 -0.00126 1.91346 A6 1.88698 0.00002 0.00076 0.00000 0.00076 1.88774 A7 2.15116 0.00000 0.00011 0.00000 0.00011 2.15127 A8 2.03986 0.00000 0.00004 0.00000 0.00004 2.03990 A9 2.09210 -0.00000 -0.00014 0.00000 -0.00014 2.09196 A10 2.11114 0.00000 -0.00011 0.00000 -0.00011 2.11103 A11 2.08394 0.00003 -0.00044 0.00000 -0.00044 2.08351 A12 2.08734 -0.00003 0.00048 0.00000 0.00048 2.08782 A13 2.05976 0.00006 0.00027 0.00000 0.00027 2.06003 A14 2.11282 -0.00005 0.00044 0.00000 0.00044 2.11326 A15 2.11058 -0.00001 -0.00073 0.00000 -0.00073 2.10986 A16 2.11173 -0.00004 0.00001 0.00000 0.00001 2.11174 A17 2.08709 -0.00000 0.00002 0.00000 0.00002 2.08712 A18 2.08380 0.00004 0.00006 0.00000 0.00006 2.08386 A19 2.15077 -0.00002 0.00007 0.00000 0.00007 2.15084 A20 2.03957 0.00002 0.00050 0.00000 0.00050 2.04007 A21 2.09237 -0.00000 -0.00055 0.00000 -0.00055 2.09183 A22 2.14494 -0.00008 0.00062 0.00000 0.00062 2.14556 A23 2.14038 0.00001 -0.00076 0.00000 -0.00076 2.13962 A24 1.99786 0.00007 0.00015 0.00000 0.00015 1.99801 A25 1.92038 0.00003 -0.00004 0.00000 -0.00004 1.92035 A26 1.93849 -0.00003 0.00010 0.00000 0.00010 1.93859 A27 1.88235 -0.00002 0.00020 0.00000 0.00020 1.88255 A28 1.92317 0.00000 -0.00015 0.00000 -0.00015 1.92302 A29 1.90449 -0.00000 -0.00014 0.00000 -0.00014 1.90436 A30 1.89402 0.00002 0.00004 0.00000 0.00004 1.89406 A31 1.93656 0.00002 0.00007 0.00000 0.00007 1.93663 A32 1.88325 -0.00006 -0.00012 0.00000 -0.00012 1.88312 A33 1.92152 0.00002 0.00012 0.00000 0.00012 1.92163 A34 1.89392 0.00003 0.00015 0.00000 0.00015 1.89407 A35 1.92369 -0.00002 -0.00005 0.00000 -0.00005 1.92364 A36 1.90397 0.00002 -0.00017 0.00000 -0.00017 1.90380 A37 1.96005 0.00050 0.00138 0.00000 0.00138 1.96143 A38 2.02706 -0.00033 -0.00068 0.00000 -0.00068 2.02638 A39 2.17419 -0.00012 -0.00015 0.00000 -0.00015 2.17405 A40 2.00812 0.00009 0.00025 0.00000 0.00025 2.00837 A41 2.10087 0.00004 -0.00010 0.00000 -0.00010 2.10077 A42 2.08260 -0.00000 0.00007 0.00000 0.00007 2.08268 A43 2.09060 0.00001 -0.00013 0.00000 -0.00013 2.09047 A44 2.10998 -0.00001 0.00006 0.00000 0.00006 2.11004 A45 2.10094 -0.00001 -0.00004 0.00000 -0.00004 2.10090 A46 2.09041 -0.00001 0.00011 0.00000 0.00011 2.09052 A47 2.09184 0.00002 -0.00007 0.00000 -0.00007 2.09176 A48 2.09780 0.00001 0.00005 0.00000 0.00005 2.09785 A49 2.09120 -0.00001 -0.00007 0.00000 -0.00007 2.09113 A50 2.09418 0.00000 0.00002 0.00000 0.00002 2.09420 A51 2.09039 -0.00000 -0.00000 0.00000 -0.00000 2.09039 A52 2.09881 0.00000 -0.00011 0.00000 -0.00011 2.09870 A53 2.09398 -0.00000 0.00012 0.00000 0.00012 2.09410 A54 2.09376 -0.00003 0.00002 0.00000 0.00002 2.09378 A55 2.07488 0.00003 -0.00012 0.00000 -0.00012 2.07476 A56 2.11455 0.00000 0.00010 0.00000 0.00010 2.11465 D1 -0.09101 -0.00001 0.00262 0.00000 0.00262 -0.08840 D2 3.06381 -0.00005 0.00086 0.00000 0.00086 3.06466 D3 1.99444 0.00000 0.00428 0.00000 0.00428 1.99871 D4 -1.13393 -0.00003 0.00251 0.00000 0.00251 -1.13141 D5 -2.23631 0.00003 0.00483 0.00000 0.00483 -2.23147 D6 0.91851 -0.00001 0.00307 0.00000 0.00307 0.92158 D7 0.07474 0.00000 -0.00178 0.00000 -0.00178 0.07295 D8 -3.09997 0.00003 -0.00071 0.00000 -0.00071 -3.10068 D9 -2.01276 -0.00002 -0.00269 0.00000 -0.00269 -2.01545 D10 1.09573 0.00001 -0.00163 0.00000 -0.00163 1.09410 D11 2.21889 -0.00003 -0.00367 0.00000 -0.00367 2.21521 D12 -0.95582 -0.00001 -0.00261 0.00000 -0.00261 -0.95842 D13 -2.07290 -0.00002 0.02943 0.00000 0.02943 -2.04348 D14 2.02778 0.00001 0.03089 0.00000 0.03089 2.05867 D15 -0.02100 -0.00000 0.02954 0.00000 0.02954 0.00854 D16 0.05013 0.00000 -0.00006 0.00000 -0.00006 0.05007 D17 -3.13359 -0.00005 -0.00169 0.00000 -0.00169 -3.13529 D18 -3.10507 0.00004 0.00175 0.00000 0.00175 -3.10332 D19 -0.00561 -0.00001 0.00012 0.00000 0.00012 -0.00549 D20 0.01385 0.00002 -0.00339 0.00000 -0.00339 0.01047 D21 -3.13536 -0.00008 -0.00579 0.00000 -0.00579 -3.14114 D22 -3.08553 0.00007 -0.00173 0.00000 -0.00173 -3.08726 D23 0.04845 -0.00003 -0.00413 0.00000 -0.00413 0.04432 D24 -0.02970 -0.00002 0.00420 0.00000 0.00420 -0.02550 D25 -3.13506 -0.00008 0.00140 0.00000 0.00140 -3.13367 D26 3.11950 0.00007 0.00659 0.00000 0.00659 3.12609 D27 0.01413 0.00001 0.00379 0.00000 0.00379 0.01792 D28 0.11930 -0.00000 -0.00469 0.00000 -0.00469 0.11461 D29 -3.02342 0.00002 -0.00168 0.00000 -0.00168 -3.02510 D30 -3.03013 -0.00010 -0.00716 0.00000 -0.00716 -3.03729 D31 0.11034 -0.00008 -0.00415 0.00000 -0.00415 0.10619 D32 -0.01844 0.00001 -0.00157 0.00000 -0.00157 -0.02000 D33 -3.12596 -0.00002 -0.00269 0.00000 -0.00269 -3.12865 D34 3.08699 0.00007 0.00123 0.00000 0.00123 3.08822 D35 -0.02053 0.00004 0.00011 0.00000 0.00011 -0.02042 D36 -1.56235 0.00003 0.00143 0.00000 0.00143 -1.56092 D37 0.57189 0.00003 0.00127 0.00000 0.00127 0.57316 D38 2.64521 0.00003 0.00150 0.00000 0.00150 2.64671 D39 1.58029 0.00001 -0.00136 0.00000 -0.00136 1.57893 D40 -2.56867 0.00001 -0.00151 0.00000 -0.00151 -2.57018 D41 -0.49534 0.00001 -0.00129 0.00000 -0.00129 -0.49663 D42 0.65627 -0.00005 -0.00189 0.00000 -0.00189 0.65438 D43 2.72891 -0.00005 -0.00173 0.00000 -0.00173 2.72718 D44 -1.47810 -0.00005 -0.00195 0.00000 -0.00195 -1.48004 D45 -2.48636 -0.00004 0.00089 0.00000 0.00089 -2.48547 D46 -0.41372 -0.00003 0.00104 0.00000 0.00104 -0.41268 D47 1.66246 -0.00004 0.00083 0.00000 0.00083 1.66328 D48 -3.13975 -0.00016 -0.00198 0.00000 -0.00198 3.14146 D49 0.00008 -0.00005 0.00490 0.00000 0.00490 0.00497 D50 -3.14153 -0.00005 0.00451 0.00000 0.00451 -3.13703 D51 -3.14113 -0.00000 -0.00056 0.00000 -0.00056 3.14149 D52 0.00020 -0.00000 -0.00008 0.00000 -0.00008 0.00012 D53 0.00048 -0.00001 -0.00015 0.00000 -0.00015 0.00033 D54 -3.14138 -0.00001 0.00033 0.00000 0.00033 -3.14104 D55 3.14132 0.00000 0.00004 0.00000 0.00004 3.14136 D56 -0.00041 0.00000 0.00026 0.00000 0.00026 -0.00015 D57 -0.00029 0.00001 -0.00033 0.00000 -0.00033 -0.00062 D58 3.14116 0.00001 -0.00011 0.00000 -0.00011 3.14105 D59 -0.00032 0.00000 0.00043 0.00000 0.00043 0.00011 D60 3.14148 -0.00000 0.00023 0.00000 0.00023 -3.14148 D61 3.14154 0.00000 -0.00006 0.00000 -0.00006 3.14148 D62 0.00015 0.00000 -0.00026 0.00000 -0.00026 -0.00011 D63 -0.00003 0.00000 -0.00023 0.00000 -0.00023 -0.00026 D64 -3.14144 -0.00000 -0.00029 0.00000 -0.00029 3.14145 D65 3.14136 0.00001 -0.00003 0.00000 -0.00003 3.14133 D66 -0.00005 0.00000 -0.00010 0.00000 -0.00010 -0.00015 D67 0.00022 -0.00000 -0.00026 0.00000 -0.00026 -0.00004 D68 -3.14136 -0.00000 0.00004 0.00000 0.00004 -3.14132 D69 -3.14155 0.00000 -0.00019 0.00000 -0.00019 3.14144 D70 0.00005 0.00000 0.00011 0.00000 0.00011 0.00016 D71 -0.00006 -0.00000 0.00054 0.00000 0.00054 0.00048 D72 -3.14151 -0.00000 0.00031 0.00000 0.00031 -3.14120 D73 3.14152 -0.00001 0.00024 0.00000 0.00024 -3.14143 D74 0.00007 -0.00000 0.00001 0.00000 0.00001 0.00008 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.094723 0.001800 NO RMS Displacement 0.024878 0.001200 NO Predicted change in Energy=-2.684887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308283 0.030587 -0.376254 2 6 0 0.102525 -0.095503 1.094082 3 6 0 1.107483 -0.096640 1.978679 4 6 0 2.481893 0.089934 1.548060 5 6 0 2.732056 0.290935 0.131480 6 6 0 1.728729 0.274989 -0.754866 7 1 0 1.937769 0.414964 -1.808557 8 1 0 3.744219 0.424703 -0.216849 9 7 0 3.470438 0.088758 2.414257 10 6 0 3.286344 -0.236575 3.838800 11 1 0 3.052999 0.668550 4.401687 12 1 0 2.501393 -0.973050 3.972345 13 1 0 4.218587 -0.654874 4.208297 14 6 0 4.856973 0.416398 2.036927 15 1 0 4.880922 1.212674 1.300047 16 1 0 5.374134 0.756426 2.929201 17 1 0 5.359829 -0.470974 1.649600 18 1 0 0.887076 -0.197595 3.029843 19 1 0 -0.919227 -0.200616 1.438389 20 1 0 -0.011363 -0.912507 -0.848243 21 7 0 -0.547624 1.129163 -0.907186 22 7 0 -1.391799 0.719931 -1.719531 23 6 0 -2.254643 1.706928 -2.277838 24 6 0 -2.200590 3.072732 -1.974212 25 6 0 -3.094638 3.939014 -2.582308 26 6 0 -4.041129 3.455408 -3.489467 27 6 0 -4.092857 2.098288 -3.789682 28 6 0 -3.198777 1.222622 -3.183799 29 1 0 -3.218783 0.161916 -3.401321 30 1 0 -4.825785 1.722745 -4.492687 31 1 0 -4.735908 4.140804 -3.959553 32 1 0 -3.059223 4.997020 -2.352823 33 1 0 -1.464651 3.437805 -1.271055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490007 0.000000 3 C 2.490104 1.338825 0.000000 4 C 2.903634 2.429377 1.452324 0.000000 5 C 2.490030 2.826724 2.490300 1.452474 0.000000 6 C 1.490217 2.490063 2.827777 2.430015 1.338853 7 H 2.203284 3.471888 3.910788 3.415932 2.100004 8 H 3.462137 3.905264 3.470521 2.195551 1.078750 9 N 4.217768 3.622106 2.409909 1.314352 2.407728 10 C 5.167872 4.205958 2.868287 2.449742 3.785462 11 H 5.546998 4.497702 3.200238 2.967178 4.298867 12 H 4.972659 3.848253 2.585688 2.647163 4.050075 13 H 6.064524 5.191647 3.868048 3.263082 4.441258 14 C 5.163611 4.873990 3.784875 2.446748 2.856877 15 H 5.011621 4.958511 4.051382 2.660338 2.613958 16 H 6.092267 5.646530 4.453709 3.273655 3.876145 17 H 5.465690 5.299889 4.281456 2.933844 3.128959 18 H 3.462451 2.091200 1.078758 2.195859 3.470320 19 H 2.202990 1.083316 2.100066 3.415269 3.909156 20 H 1.101986 2.110234 3.147846 3.600483 3.151900 21 N 1.490414 2.434661 3.545446 4.035617 3.540869 22 N 2.273734 3.288519 4.537616 5.106813 4.540535 23 C 3.604820 4.491641 5.716177 6.299757 5.716381 24 C 4.254710 4.975588 6.050918 6.574886 6.041798 25 C 5.632259 6.325743 7.399116 7.935556 7.390770 26 C 6.351289 7.126553 8.308181 8.902411 8.306695 27 C 5.941120 6.801845 8.070640 8.703581 8.075981 28 C 4.647873 5.562042 6.850949 7.479538 6.858126 29 H 4.648491 5.595176 6.908533 7.549786 6.921692 30 H 6.794635 7.668523 8.966180 9.620751 8.975185 31 H 7.428174 8.178995 9.346857 9.941831 9.344973 32 H 6.317624 6.914593 7.878371 8.366621 7.864980 33 H 3.943741 4.531465 5.446921 5.893290 5.429755 6 7 8 9 10 6 C 0.000000 7 H 1.083307 0.000000 8 H 2.091429 2.407673 0.000000 9 N 3.620991 4.504181 2.666559 0.000000 10 C 4.877461 5.842584 4.134637 1.472771 0.000000 11 H 5.338410 6.314679 4.676336 2.111940 1.091120 12 H 4.949862 5.971857 4.587774 2.119934 1.084609 13 H 5.630012 6.522976 4.579567 2.081176 1.086545 14 C 4.195238 4.827991 2.513523 1.473840 2.477901 15 H 3.877917 4.354527 2.052795 2.119934 3.329906 16 H 5.205104 5.862725 3.558692 2.082067 2.484409 17 H 4.418462 4.945121 2.626035 2.113717 3.024381 18 H 3.905860 4.988918 4.369386 2.671087 2.532275 19 H 3.471058 4.368527 4.987842 4.506131 4.842529 20 H 2.108740 2.546271 4.036234 4.875385 5.770625 21 N 2.436103 2.738563 4.403719 5.315943 6.252114 22 N 3.296399 3.344691 5.359468 6.413107 7.327685 23 C 4.498571 4.411997 6.471331 7.576991 8.478974 24 C 4.975311 4.921096 6.741004 7.766809 8.651535 25 C 6.326886 6.192152 8.044610 9.104415 9.969107 26 C 7.133328 6.914983 8.972561 10.129755 11.001186 27 C 6.813618 6.567107 8.774154 9.986516 10.867287 28 C 5.574768 5.378449 7.592408 8.780793 9.669692 29 H 5.611986 5.402867 7.661157 8.864084 9.741397 30 H 7.683030 7.393275 9.665023 10.918017 11.792338 31 H 8.185724 7.940191 9.986481 11.152966 12.013837 32 H 6.911985 6.801574 8.470850 9.457937 10.295287 33 H 4.524106 4.582897 6.109212 7.010902 7.885660 11 12 13 14 15 11 H 0.000000 12 H 1.784224 0.000000 13 H 1.774104 1.762290 0.000000 14 C 2.984960 3.350398 2.503998 0.000000 15 H 3.641091 4.192938 3.519140 1.085183 0.000000 16 H 2.750200 3.511677 2.227811 1.085922 1.762261 17 H 3.767487 3.717241 2.807701 1.091016 1.784996 18 H 2.706175 2.023773 3.563260 4.137989 4.575135 19 H 5.031418 4.326457 5.854560 5.839815 5.971454 20 H 6.281068 5.436513 6.597533 5.812993 5.750304 21 N 6.431235 6.125816 7.215797 6.195604 5.860713 22 N 7.564931 7.100745 8.276816 7.297278 6.979089 23 C 8.594495 8.298611 9.463127 8.417705 7.997614 24 C 8.604207 8.592935 9.660450 8.541343 8.020498 25 C 9.862331 9.920051 10.986327 9.847552 9.279826 26 C 10.971032 10.867128 12.015528 10.906551 10.371707 27 C 10.963847 10.637965 11.858654 10.810994 10.354630 28 C 9.845370 9.408683 10.638861 9.633332 9.240482 29 H 10.023915 9.401038 10.671828 9.739464 9.424022 30 H 11.928807 11.515711 12.773443 11.751519 11.315303 31 H 11.942946 11.893066 13.034389 11.910178 11.345517 32 H 10.085550 10.323272 11.311884 10.144859 9.524213 33 H 7.762599 7.916968 8.892273 7.748199 7.199172 16 17 18 19 20 16 H 0.000000 17 H 1.773159 0.000000 18 H 4.588461 4.688851 0.000000 19 H 6.537954 6.288422 2.407378 0.000000 20 H 6.786604 5.940022 4.044483 2.561190 0.000000 21 N 7.065693 6.632917 4.395322 2.721787 2.111745 22 N 8.209135 7.638964 5.347119 3.323130 2.308593 23 C 9.285200 8.840147 6.455160 4.385477 3.733295 24 C 9.315856 9.102186 6.728245 4.899239 4.684298 25 C 10.593663 10.432404 8.028812 6.167249 6.004234 26 C 11.710294 11.410719 8.951706 6.884515 6.503366 27 C 11.686227 11.204471 8.750814 6.533729 5.863067 28 C 10.539493 9.973953 7.571035 5.346642 4.491460 29 H 10.689583 9.975216 7.638534 5.370492 4.237941 30 H 12.651345 12.094908 9.639136 7.357864 6.588261 31 H 12.693380 12.436036 9.964503 7.909030 7.585350 32 H 10.816836 10.807349 8.457565 6.779992 6.817311 33 H 8.461733 8.389416 6.102825 4.569101 4.606086 21 22 23 24 25 21 N 0.000000 22 N 1.240971 0.000000 23 C 2.264158 1.424910 0.000000 24 C 2.765556 2.500936 1.400190 0.000000 25 C 4.145911 3.742532 2.404268 1.385478 0.000000 26 C 4.927897 4.199340 2.777906 2.414545 1.397376 27 C 4.670831 3.671663 2.412025 2.797526 2.417119 28 C 3.495757 2.379485 1.395245 2.425364 2.784138 29 H 3.780393 2.545126 2.139823 3.397972 3.866868 30 H 5.613449 4.526398 3.393608 3.880313 3.399745 31 H 5.994051 5.282342 3.861165 3.392668 2.152043 32 H 4.833044 4.634097 3.387873 2.140907 1.083187 33 H 2.510611 2.755590 2.152588 1.081347 2.151151 26 27 28 29 30 26 C 0.000000 27 C 1.390891 0.000000 28 C 2.405894 1.390419 0.000000 29 H 3.395749 2.159715 1.082965 0.000000 30 H 2.150408 1.082789 2.147199 2.491931 0.000000 31 H 1.083266 2.148078 3.388267 4.294745 2.477764 32 H 2.152363 3.396412 3.867309 4.950055 4.291927 33 H 3.399985 3.878821 3.401884 4.283277 4.961608 31 32 33 31 H 0.000000 32 H 2.475068 0.000000 33 H 4.292243 2.478716 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442089 -0.653370 -0.657805 2 6 0 1.204173 -1.325622 0.431886 3 6 0 2.485967 -1.054009 0.706990 4 6 0 3.203391 -0.021431 -0.019875 5 6 0 2.485283 0.716352 -1.044414 6 6 0 1.208548 0.432933 -1.331031 7 1 0 0.694312 0.986895 -2.107073 8 1 0 2.995980 1.483763 -1.604746 9 7 0 4.461902 0.246944 0.247790 10 6 0 5.269776 -0.553587 1.183494 11 1 0 5.173169 -0.156178 2.195065 12 1 0 4.972942 -1.596551 1.161291 13 1 0 6.308183 -0.483547 0.871428 14 6 0 5.179945 1.378830 -0.364953 15 1 0 4.529099 2.240934 -0.468875 16 1 0 6.003724 1.645504 0.290407 17 1 0 5.578230 1.087637 -1.338037 18 1 0 2.979027 -1.583140 1.507384 19 1 0 0.675698 -2.074797 1.008970 20 1 0 0.190140 -1.411596 -1.416744 21 7 0 -0.830379 -0.103312 -0.110451 22 7 0 -1.831242 -0.627837 -0.623436 23 6 0 -3.093372 -0.159516 -0.156454 24 6 0 -3.261838 0.833983 0.815715 25 6 0 -4.542592 1.207232 1.189749 26 6 0 -5.655496 0.598775 0.603333 27 6 0 -5.485732 -0.387786 -0.362305 28 6 0 -4.203594 -0.767601 -0.743264 29 1 0 -4.045378 -1.532877 -1.493019 30 1 0 -6.347540 -0.859604 -0.817392 31 1 0 -6.652796 0.897513 0.902688 32 1 0 -4.681346 1.975095 1.941034 33 1 0 -2.394691 1.299281 1.263895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7142235 0.1571959 0.1565449 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.5617228021 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.04D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999184 0.040395 0.000131 0.000296 Ang= 4.63 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18095808. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 501. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1789 480. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 501. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1758 497. Error on total polarization charges = 0.01661 SCF Done: E(RB3LYP) = -707.345192595 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000012025 0.000049530 0.000024388 2 6 0.000083435 -0.000070284 -0.000009523 3 6 -0.000124224 0.000097601 -0.000050751 4 6 0.000161372 0.000010317 0.000254389 5 6 -0.000145734 -0.000004414 -0.000143505 6 6 0.000147797 -0.000118156 0.000090896 7 1 -0.000078956 -0.000018464 -0.000025054 8 1 0.000032438 0.000018788 0.000016076 9 7 -0.000122362 -0.000005136 -0.000179782 10 6 -0.000027459 -0.000066276 0.000054295 11 1 0.000014513 0.000000020 -0.000011082 12 1 -0.000024399 -0.000029842 -0.000004006 13 1 -0.000012720 -0.000011706 -0.000013779 14 6 0.000092947 0.000035949 0.000037368 15 1 0.000001431 -0.000004984 -0.000011089 16 1 0.000028185 0.000041938 0.000036710 17 1 -0.000009008 -0.000050120 -0.000047611 18 1 0.000066300 0.000020248 0.000030632 19 1 -0.000026554 -0.000012039 -0.000015196 20 1 0.000044675 0.000058079 0.000048894 21 7 -0.000260521 0.000031839 -0.000159566 22 7 0.000277117 -0.000095868 0.000148541 23 6 -0.000214751 0.000224744 -0.000130351 24 6 0.000037307 -0.000104966 0.000021042 25 6 -0.000036593 0.000002086 -0.000028413 26 6 -0.000007403 0.000015573 0.000008279 27 6 0.000003141 0.000022992 -0.000009770 28 6 0.000080220 -0.000018938 0.000060459 29 1 -0.000021491 -0.000007423 -0.000011354 30 1 0.000001379 -0.000019321 0.000005236 31 1 0.000004799 -0.000006094 -0.000003117 32 1 0.000018061 -0.000004505 0.000010771 33 1 0.000005031 0.000018832 0.000005975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277117 RMS 0.000081982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246455 RMS 0.000052235 Search for a local minimum. Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.23D-05 DEPred=-2.68D-06 R= 4.58D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 3.7126D-01 1.6784D-01 Trust test= 4.58D+00 RLast= 5.59D-02 DXMaxT set to 2.21D-01 ITU= 1 1 -1 -1 1 1 0 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00080 0.00256 0.00744 0.01060 0.01277 Eigenvalues --- 0.01333 0.01603 0.01607 0.01978 0.02014 Eigenvalues --- 0.02059 0.02113 0.02130 0.02163 0.02188 Eigenvalues --- 0.02197 0.02208 0.02223 0.02227 0.02243 Eigenvalues --- 0.02266 0.02752 0.03124 0.05643 0.07136 Eigenvalues --- 0.07271 0.07517 0.07688 0.07795 0.08059 Eigenvalues --- 0.08644 0.15316 0.15909 0.15972 0.15985 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.16012 Eigenvalues --- 0.16024 0.16080 0.16171 0.16356 0.16586 Eigenvalues --- 0.16782 0.18615 0.21112 0.21894 0.22005 Eigenvalues --- 0.22139 0.23145 0.24001 0.24885 0.25082 Eigenvalues --- 0.25666 0.27163 0.29182 0.30487 0.32024 Eigenvalues --- 0.33151 0.34020 0.34260 0.34569 0.34726 Eigenvalues --- 0.35069 0.35147 0.35233 0.35479 0.35530 Eigenvalues --- 0.35600 0.35613 0.35633 0.35658 0.35680 Eigenvalues --- 0.35713 0.35813 0.36226 0.36391 0.37379 Eigenvalues --- 0.38379 0.39708 0.42091 0.42746 0.46038 Eigenvalues --- 0.46142 0.47151 0.48496 0.52243 0.54506 Eigenvalues --- 0.57774 0.62129 0.88552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.50453082D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57165 0.32051 0.18832 -0.08047 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02926810 RMS(Int)= 0.00020941 Iteration 2 RMS(Cart)= 0.00038619 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81571 -0.00002 -0.00037 0.00012 -0.00025 2.81545 R2 2.81610 -0.00001 -0.00031 0.00037 0.00006 2.81616 R3 2.08245 -0.00008 -0.00026 0.00007 -0.00019 2.08226 R4 2.81647 0.00013 0.00068 -0.00003 0.00065 2.81712 R5 2.53001 -0.00000 -0.00010 0.00004 -0.00007 2.52995 R6 2.04717 0.00002 0.00001 0.00003 0.00004 2.04721 R7 2.74450 0.00002 0.00000 0.00008 0.00008 2.74457 R8 2.03856 0.00001 0.00005 0.00002 0.00007 2.03863 R9 2.74478 0.00008 0.00038 -0.00014 0.00024 2.74502 R10 2.48376 -0.00013 -0.00005 -0.00039 -0.00044 2.48332 R11 2.53007 -0.00006 -0.00009 -0.00005 -0.00015 2.52992 R12 2.03854 0.00003 0.00008 0.00006 0.00014 2.03868 R13 2.04715 0.00001 0.00008 -0.00006 0.00002 2.04718 R14 2.78313 0.00006 0.00005 0.00025 0.00030 2.78343 R15 2.78515 0.00011 0.00017 0.00004 0.00021 2.78537 R16 2.06192 -0.00001 -0.00005 0.00001 -0.00004 2.06188 R17 2.04961 0.00004 0.00004 0.00007 0.00012 2.04973 R18 2.05327 -0.00001 -0.00002 -0.00001 -0.00003 2.05324 R19 2.05070 0.00000 -0.00009 0.00017 0.00008 2.05077 R20 2.05209 0.00006 0.00013 -0.00007 0.00006 2.05216 R21 2.06172 0.00005 0.00012 -0.00005 0.00007 2.06179 R22 2.34509 -0.00015 -0.00021 -0.00005 -0.00026 2.34483 R23 2.69269 0.00019 0.00033 0.00029 0.00063 2.69332 R24 2.64598 -0.00008 -0.00014 -0.00013 -0.00027 2.64571 R25 2.63663 -0.00006 -0.00012 -0.00008 -0.00020 2.63643 R26 2.61817 0.00002 0.00006 0.00002 0.00008 2.61826 R27 2.04345 0.00001 0.00001 0.00004 0.00005 2.04350 R28 2.64066 0.00000 0.00001 -0.00002 -0.00001 2.64065 R29 2.04693 -0.00000 0.00000 -0.00000 0.00000 2.04693 R30 2.62840 0.00000 -0.00000 0.00003 0.00003 2.62843 R31 2.04708 -0.00001 -0.00001 -0.00002 -0.00002 2.04705 R32 2.62751 -0.00000 0.00001 0.00001 0.00002 2.62753 R33 2.04617 0.00000 0.00002 -0.00000 0.00001 2.04619 R34 2.04651 0.00001 0.00002 0.00001 0.00003 2.04654 A1 1.97819 -0.00003 0.00013 -0.00008 0.00006 1.97824 A2 1.88617 -0.00000 -0.00003 0.00010 0.00008 1.88625 A3 1.91198 0.00005 0.00076 0.00045 0.00121 1.91319 A4 1.88391 -0.00004 -0.00152 -0.00020 -0.00172 1.88219 A5 1.91346 0.00008 0.00141 -0.00034 0.00108 1.91454 A6 1.88774 -0.00007 -0.00088 0.00006 -0.00083 1.88691 A7 2.15127 0.00001 -0.00013 -0.00003 -0.00016 2.15111 A8 2.03990 -0.00003 -0.00005 0.00007 0.00002 2.03992 A9 2.09196 0.00002 0.00016 -0.00003 0.00013 2.09209 A10 2.11103 0.00003 0.00011 -0.00009 0.00002 2.11106 A11 2.08351 0.00006 0.00050 0.00027 0.00077 2.08428 A12 2.08782 -0.00009 -0.00054 -0.00024 -0.00078 2.08705 A13 2.06003 -0.00006 -0.00030 0.00017 -0.00012 2.05990 A14 2.11326 -0.00003 -0.00052 0.00049 -0.00003 2.11323 A15 2.10986 0.00010 0.00084 -0.00068 0.00016 2.11002 A16 2.11174 0.00001 -0.00002 -0.00006 -0.00008 2.11166 A17 2.08712 -0.00003 -0.00001 -0.00034 -0.00035 2.08677 A18 2.08386 0.00002 -0.00008 0.00041 0.00034 2.08420 A19 2.15084 0.00004 -0.00009 -0.00002 -0.00011 2.15073 A20 2.04007 -0.00010 -0.00056 -0.00000 -0.00056 2.03951 A21 2.09183 0.00006 0.00062 0.00003 0.00065 2.09247 A22 2.14556 -0.00014 -0.00071 0.00012 -0.00059 2.14497 A23 2.13962 0.00011 0.00088 -0.00084 0.00004 2.13966 A24 1.99801 0.00003 -0.00018 0.00072 0.00055 1.99856 A25 1.92035 -0.00001 0.00007 0.00035 0.00042 1.92077 A26 1.93859 -0.00001 -0.00012 -0.00036 -0.00048 1.93811 A27 1.88255 -0.00001 -0.00023 0.00004 -0.00019 1.88236 A28 1.92302 0.00002 0.00017 -0.00002 0.00015 1.92316 A29 1.90436 0.00001 0.00016 -0.00013 0.00003 1.90438 A30 1.89406 -0.00000 -0.00004 0.00011 0.00007 1.89413 A31 1.93663 -0.00000 -0.00008 -0.00037 -0.00045 1.93618 A32 1.88312 0.00003 0.00015 -0.00003 0.00012 1.88324 A33 1.92163 -0.00004 -0.00013 0.00013 -0.00000 1.92163 A34 1.89407 -0.00001 -0.00018 0.00019 0.00001 1.89409 A35 1.92364 -0.00000 0.00006 -0.00002 0.00005 1.92369 A36 1.90380 0.00003 0.00019 0.00011 0.00030 1.90409 A37 1.96143 -0.00025 -0.00155 0.00096 -0.00059 1.96083 A38 2.02638 0.00014 0.00077 -0.00071 0.00006 2.02644 A39 2.17405 0.00001 0.00018 -0.00024 -0.00007 2.17398 A40 2.00837 -0.00006 -0.00028 0.00012 -0.00016 2.00821 A41 2.10077 0.00005 0.00010 0.00012 0.00022 2.10100 A42 2.08268 -0.00002 -0.00008 -0.00004 -0.00011 2.08256 A43 2.09047 0.00003 0.00014 0.00007 0.00021 2.09069 A44 2.11004 -0.00000 -0.00006 -0.00004 -0.00010 2.10994 A45 2.10090 0.00000 0.00004 -0.00001 0.00003 2.10094 A46 2.09052 -0.00002 -0.00012 -0.00008 -0.00020 2.09032 A47 2.09176 0.00002 0.00008 0.00009 0.00017 2.09193 A48 2.09785 -0.00002 -0.00006 -0.00001 -0.00007 2.09779 A49 2.09113 0.00001 0.00008 -0.00000 0.00008 2.09121 A50 2.09420 0.00000 -0.00002 0.00002 -0.00001 2.09419 A51 2.09039 -0.00000 0.00000 0.00002 0.00002 2.09041 A52 2.09870 0.00002 0.00013 0.00005 0.00018 2.09888 A53 2.09410 -0.00002 -0.00013 -0.00007 -0.00020 2.09390 A54 2.09378 -0.00001 -0.00002 -0.00007 -0.00009 2.09368 A55 2.07476 0.00003 0.00012 0.00016 0.00028 2.07504 A56 2.11465 -0.00002 -0.00011 -0.00009 -0.00019 2.11446 D1 -0.08840 0.00003 -0.00293 -0.00125 -0.00418 -0.09258 D2 3.06466 0.00005 -0.00091 -0.00237 -0.00328 3.06138 D3 1.99871 -0.00005 -0.00477 -0.00148 -0.00625 1.99246 D4 -1.13141 -0.00002 -0.00275 -0.00259 -0.00535 -1.13676 D5 -2.23147 -0.00010 -0.00542 -0.00110 -0.00652 -2.23800 D6 0.92158 -0.00008 -0.00341 -0.00221 -0.00562 0.91596 D7 0.07295 -0.00002 0.00194 0.00098 0.00292 0.07587 D8 -3.10068 -0.00004 0.00073 0.00121 0.00193 -3.09875 D9 -2.01545 0.00003 0.00292 0.00103 0.00396 -2.01149 D10 1.09410 0.00001 0.00171 0.00126 0.00297 1.09707 D11 2.21521 0.00009 0.00407 0.00126 0.00533 2.22055 D12 -0.95842 0.00007 0.00286 0.00149 0.00435 -0.95407 D13 -2.04348 -0.00002 -0.03391 0.00002 -0.03389 -2.07736 D14 2.05867 -0.00007 -0.03557 0.00004 -0.03553 2.02314 D15 0.00854 -0.00003 -0.03403 0.00043 -0.03360 -0.02505 D16 0.05007 -0.00004 0.00010 0.00028 0.00038 0.05045 D17 -3.13529 0.00002 0.00193 -0.00113 0.00079 -3.13449 D18 -3.10332 -0.00007 -0.00198 0.00143 -0.00055 -3.10387 D19 -0.00549 -0.00001 -0.00015 0.00001 -0.00013 -0.00562 D20 0.01047 0.00005 0.00378 0.00104 0.00482 0.01528 D21 -3.14114 0.00011 0.00651 -0.00102 0.00550 -3.13565 D22 -3.08726 -0.00001 0.00192 0.00244 0.00436 -3.08290 D23 0.04432 0.00005 0.00466 0.00038 0.00504 0.04936 D24 -0.02550 -0.00004 -0.00474 -0.00130 -0.00605 -0.03155 D25 -3.13367 0.00000 -0.00151 -0.00172 -0.00323 -3.13689 D26 3.12609 -0.00010 -0.00747 0.00074 -0.00673 3.11936 D27 0.01792 -0.00005 -0.00423 0.00033 -0.00390 0.01402 D28 0.11461 0.00004 0.00547 -0.00025 0.00523 0.11984 D29 -3.02510 0.00000 0.00199 0.00062 0.00261 -3.02249 D30 -3.03729 0.00010 0.00829 -0.00236 0.00592 -3.03136 D31 0.10619 0.00006 0.00480 -0.00150 0.00331 0.10949 D32 -0.02000 0.00003 0.00183 0.00025 0.00209 -0.01792 D33 -3.12865 0.00005 0.00310 0.00002 0.00312 -3.12552 D34 3.08822 -0.00002 -0.00140 0.00065 -0.00074 3.08748 D35 -0.02042 0.00000 -0.00013 0.00042 0.00029 -0.02013 D36 -1.56092 -0.00002 -0.00146 -0.00122 -0.00268 -1.56360 D37 0.57316 -0.00002 -0.00128 -0.00125 -0.00253 0.57063 D38 2.64671 -0.00003 -0.00154 -0.00129 -0.00284 2.64387 D39 1.57893 0.00001 0.00176 -0.00202 -0.00026 1.57867 D40 -2.57018 0.00002 0.00194 -0.00205 -0.00011 -2.57029 D41 -0.49663 0.00000 0.00168 -0.00209 -0.00042 -0.49705 D42 0.65438 0.00000 0.00181 -0.00207 -0.00027 0.65411 D43 2.72718 0.00001 0.00163 -0.00207 -0.00045 2.72673 D44 -1.48004 0.00004 0.00187 -0.00189 -0.00002 -1.48007 D45 -2.48547 -0.00003 -0.00141 -0.00128 -0.00268 -2.48816 D46 -0.41268 -0.00002 -0.00159 -0.00128 -0.00286 -0.41554 D47 1.66328 0.00001 -0.00135 -0.00109 -0.00244 1.66085 D48 3.14146 -0.00006 0.00225 -0.00077 0.00148 -3.14024 D49 0.00497 -0.00002 -0.00599 -0.00081 -0.00680 -0.00182 D50 -3.13703 -0.00002 -0.00552 -0.00079 -0.00631 3.13984 D51 3.14149 0.00000 0.00065 -0.00031 0.00034 -3.14135 D52 0.00012 0.00000 0.00007 -0.00005 0.00002 0.00014 D53 0.00033 0.00000 0.00016 -0.00033 -0.00016 0.00016 D54 -3.14104 -0.00000 -0.00041 -0.00007 -0.00049 -3.14153 D55 3.14136 -0.00000 -0.00003 0.00028 0.00025 -3.14158 D56 -0.00015 0.00000 -0.00031 0.00020 -0.00010 -0.00025 D57 -0.00062 0.00000 0.00041 0.00029 0.00071 0.00008 D58 3.14105 0.00000 0.00014 0.00022 0.00036 3.14141 D59 0.00011 -0.00000 -0.00050 0.00016 -0.00034 -0.00023 D60 -3.14148 -0.00000 -0.00029 0.00002 -0.00027 3.14144 D61 3.14148 0.00000 0.00008 -0.00010 -0.00002 3.14147 D62 -0.00011 0.00000 0.00030 -0.00024 0.00006 -0.00005 D63 -0.00026 0.00000 0.00027 0.00004 0.00031 0.00005 D64 3.14145 0.00000 0.00034 -0.00012 0.00021 -3.14153 D65 3.14133 -0.00000 0.00006 0.00018 0.00024 3.14157 D66 -0.00015 0.00000 0.00012 0.00002 0.00014 -0.00001 D67 -0.00004 0.00000 0.00031 -0.00007 0.00024 0.00020 D68 -3.14132 -0.00000 -0.00004 -0.00008 -0.00013 -3.14145 D69 3.14144 0.00000 0.00024 0.00009 0.00033 -3.14141 D70 0.00016 -0.00000 -0.00011 0.00008 -0.00003 0.00013 D71 0.00048 -0.00000 -0.00064 -0.00009 -0.00074 -0.00026 D72 -3.14120 -0.00000 -0.00036 -0.00002 -0.00038 -3.14158 D73 -3.14143 0.00000 -0.00029 -0.00008 -0.00038 3.14138 D74 0.00008 0.00000 -0.00001 -0.00001 -0.00002 0.00006 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.113410 0.001800 NO RMS Displacement 0.029248 0.001200 NO Predicted change in Energy=-5.052377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291085 0.039196 -0.350987 2 6 0 0.097137 -0.076558 1.121666 3 6 0 1.109772 -0.079707 1.997406 4 6 0 2.481664 0.094724 1.553724 5 6 0 2.720105 0.291966 0.134465 6 6 0 1.709110 0.276604 -0.743017 7 1 0 1.908941 0.410745 -1.799262 8 1 0 3.729972 0.419733 -0.222894 9 7 0 3.478084 0.085416 2.410441 10 6 0 3.304771 -0.243971 3.835568 11 1 0 3.083932 0.660535 4.404423 12 1 0 2.515235 -0.974863 3.973197 13 1 0 4.237093 -0.671201 4.194444 14 6 0 4.863389 0.403966 2.020581 15 1 0 4.885501 1.200998 1.284402 16 1 0 5.391224 0.739544 2.908318 17 1 0 5.356418 -0.486358 1.627339 18 1 0 0.898743 -0.173445 3.051199 19 1 0 -0.922291 -0.173013 1.475340 20 1 0 -0.033341 -0.906637 -0.813912 21 7 0 -0.567780 1.134747 -0.884351 22 7 0 -1.392562 0.725238 -1.716038 23 6 0 -2.255796 1.709092 -2.280104 24 6 0 -2.226961 3.070778 -1.955890 25 6 0 -3.118757 3.933937 -2.571783 26 6 0 -4.037696 3.451197 -3.507283 27 6 0 -4.064219 2.097994 -3.827848 28 6 0 -3.172659 1.225420 -3.213825 29 1 0 -3.173774 0.167767 -3.446672 30 1 0 -4.775771 1.722859 -4.552701 31 1 0 -4.730803 4.134094 -3.983403 32 1 0 -3.102841 4.988803 -2.326220 33 1 0 -1.512270 3.435359 -1.230861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489873 0.000000 3 C 2.489846 1.338790 0.000000 4 C 2.903385 2.429399 1.452365 0.000000 5 C 2.489919 2.826718 2.490354 1.452603 0.000000 6 C 1.490250 2.490024 2.827734 2.430008 1.338776 7 H 2.202954 3.471587 3.910741 3.416196 2.100332 8 H 3.462248 3.905334 3.470536 2.195513 1.078824 9 N 4.217178 3.621875 2.409723 1.314117 2.407751 10 C 5.166210 4.205021 2.867724 2.449292 3.785133 11 H 5.549773 4.498971 3.199843 2.968055 4.301250 12 H 4.967266 3.845176 2.584644 2.645562 4.047554 13 H 6.061071 5.189874 3.867425 3.262143 4.439862 14 C 5.163658 4.874024 3.784722 2.446672 2.857210 15 H 5.013277 4.958534 4.050272 2.659851 2.614887 16 H 6.093027 5.646725 4.453287 3.273570 3.876786 17 H 5.463294 5.299403 4.282092 2.933818 3.128035 18 H 3.462562 2.091664 1.078796 2.195446 3.470059 19 H 2.202903 1.083339 2.100129 3.415368 3.909118 20 H 1.101885 2.110099 3.145477 3.596341 3.149211 21 N 1.490757 2.435873 3.548746 4.040416 3.543791 22 N 2.273474 3.303732 4.549646 5.108671 4.530576 23 C 3.605086 4.505206 5.729218 6.304597 5.709464 24 C 4.255203 4.977801 6.057053 6.583725 6.046887 25 C 5.632758 6.329898 7.407246 7.945066 7.394596 26 C 6.351558 7.139262 8.322578 8.909643 8.301261 27 C 5.941034 6.822262 8.089880 8.707640 8.061558 28 C 4.647633 5.584192 6.870190 7.481936 6.841569 29 H 4.648122 5.623901 6.931666 7.549389 6.897665 30 H 6.794273 7.692956 8.988479 9.623389 8.955732 31 H 7.428458 8.191479 9.361545 9.949672 9.339958 32 H 6.318139 6.912717 7.882236 8.378106 7.875401 33 H 3.944640 4.523067 5.445411 5.904681 5.445919 6 7 8 9 10 6 C 0.000000 7 H 1.083318 0.000000 8 H 2.091626 2.408562 0.000000 9 N 3.620790 4.504403 2.666397 0.000000 10 C 4.876533 5.841943 4.134297 1.472929 0.000000 11 H 5.341692 6.318916 4.678399 2.112363 1.091099 12 H 4.945572 5.967310 4.585594 2.119782 1.084671 13 H 5.627393 6.520384 4.578229 2.081161 1.086527 14 C 4.195614 4.829080 2.513576 1.473953 2.478566 15 H 3.879999 4.358141 2.053671 2.119743 3.330930 16 H 5.206201 5.864786 3.559007 2.082275 2.486038 17 H 4.416283 4.942821 2.624822 2.113839 3.023952 18 H 3.905805 4.988862 4.368913 2.670314 2.531635 19 H 3.470956 4.368027 4.987875 4.506052 4.841876 20 H 2.107420 2.545362 4.033743 4.869366 5.761924 21 N 2.437337 2.737771 4.406750 5.322195 6.259005 22 N 3.281526 3.317493 5.344452 6.415637 7.336527 23 C 4.487219 4.388844 6.459410 7.583859 8.493280 24 C 4.977059 4.919959 6.746582 7.779767 8.667675 25 C 6.326830 6.187683 8.048105 9.118771 9.988532 26 C 7.123551 6.893778 8.961788 10.140754 11.021957 27 C 6.794481 6.529978 8.749953 9.992650 10.886448 28 C 5.553091 5.337354 7.565786 8.784325 9.685564 29 H 5.582486 5.348550 7.623512 8.863395 9.755618 30 H 7.658918 7.347683 9.632914 10.922120 11.812139 31 H 8.176357 7.919597 9.976103 11.165074 12.036370 32 H 6.918542 6.808396 8.484557 9.475639 10.315379 33 H 4.537953 4.601745 6.131158 7.027434 7.900003 11 12 13 14 15 11 H 0.000000 12 H 1.784348 0.000000 13 H 1.774089 1.762372 0.000000 14 C 2.985799 3.350777 2.504778 0.000000 15 H 3.643114 4.193108 3.520498 1.085223 0.000000 16 H 2.751031 3.513471 2.230772 1.085955 1.762328 17 H 3.767194 3.716720 2.806615 1.091051 1.785088 18 H 2.702182 2.026178 3.563614 4.136907 4.572188 19 H 5.032311 4.324216 5.853286 5.839888 5.971165 20 H 6.277295 5.423680 6.586020 5.807753 5.748047 21 N 6.444455 6.127904 7.220970 6.202441 5.869084 22 N 7.583088 7.108349 8.281114 7.294002 6.974458 23 C 8.619458 8.310844 9.473287 8.419148 7.997624 24 C 8.629509 8.602889 9.675381 8.555541 8.036335 25 C 9.892217 9.933527 11.004438 9.862311 9.295551 26 C 11.004565 10.885242 12.032576 10.912022 10.375311 27 C 10.996937 10.657766 11.871705 10.806297 10.345878 28 C 9.874296 9.425852 10.648195 9.625585 9.228683 29 H 10.051934 9.419389 10.677615 9.723304 9.402262 30 H 11.963842 11.538086 12.785765 11.741420 11.299747 31 H 11.978786 11.912766 13.053398 11.916804 11.350160 32 H 10.114920 10.334929 11.332666 10.167410 9.549746 33 H 7.783389 7.921684 8.908027 7.772403 7.228443 16 17 18 19 20 16 H 0.000000 17 H 1.773402 0.000000 18 H 4.586540 4.690006 0.000000 19 H 6.538094 6.288361 2.408215 0.000000 20 H 6.781653 5.931765 4.042948 2.563027 0.000000 21 N 7.074620 6.635713 4.398932 2.721039 2.111358 22 N 8.210032 7.628556 5.365096 3.348567 2.307451 23 C 9.291753 8.833681 6.474400 4.407257 3.732434 24 C 9.334448 9.110454 6.735425 4.898742 4.683579 25 C 10.613927 10.440317 8.039205 6.170146 6.003421 26 C 11.722522 11.406930 8.973302 6.904142 6.502294 27 C 11.688744 11.188671 8.781328 6.569093 5.861706 28 C 10.538350 9.955512 7.601557 5.385911 4.490053 29 H 10.680450 9.946740 7.676207 5.423237 4.236519 30 H 12.649170 12.072067 9.675504 7.401413 6.586611 31 H 12.707251 12.433062 9.986607 7.928039 7.584247 32 H 10.844618 10.824374 8.460385 6.771336 6.816532 33 H 8.488725 8.409997 6.096925 4.548841 4.605867 21 22 23 24 25 21 N 0.000000 22 N 1.240833 0.000000 23 C 2.264376 1.425241 0.000000 24 C 2.765735 2.501061 1.400048 0.000000 25 C 4.146128 3.742699 2.404103 1.385521 0.000000 26 C 4.928086 4.199541 2.777780 2.414601 1.397371 27 C 4.670879 3.671778 2.411877 2.797508 2.417082 28 C 3.495722 2.379558 1.395139 2.425303 2.784096 29 H 3.780442 2.545306 2.139917 3.397993 3.866845 30 H 5.613364 4.526368 3.393400 3.880303 3.399794 31 H 5.994245 5.282528 3.861026 3.392739 2.152075 32 H 4.833143 4.634151 3.387641 2.140825 1.083188 33 H 2.510965 2.755809 2.152612 1.081374 2.151152 26 27 28 29 30 26 C 0.000000 27 C 1.390907 0.000000 28 C 2.405928 1.390428 0.000000 29 H 3.395725 2.159621 1.082981 0.000000 30 H 2.150537 1.082795 2.147091 2.491587 0.000000 31 H 1.083253 2.148077 3.388281 4.294668 2.477939 32 H 2.152462 3.396455 3.867269 4.950033 4.292121 33 H 3.400018 3.878831 3.401893 4.283406 4.961625 31 32 33 31 H 0.000000 32 H 2.475286 0.000000 33 H 4.292281 2.478490 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442353 -0.598574 -0.692773 2 6 0 1.213169 -1.360193 0.329725 3 6 0 2.496015 -1.109314 0.619078 4 6 0 3.205787 -0.015138 -0.019959 5 6 0 2.476926 0.810263 -0.967341 6 6 0 1.199557 0.547743 -1.270217 7 1 0 0.677471 1.165989 -1.990479 8 1 0 2.981143 1.627062 -1.459747 9 7 0 4.466871 0.229195 0.257300 10 6 0 5.285742 -0.655229 1.103919 11 1 0 5.202851 -0.354226 2.149397 12 1 0 4.987080 -1.691498 0.987913 13 1 0 6.320064 -0.556416 0.786186 14 6 0 5.177702 1.413772 -0.256543 15 1 0 4.524960 2.280575 -0.273528 16 1 0 6.008405 1.620496 0.411661 17 1 0 5.565282 1.213939 -1.256664 18 1 0 2.996702 -1.704187 1.366901 19 1 0 0.690637 -2.158707 0.842520 20 1 0 0.192926 -1.287346 -1.515895 21 7 0 -0.832832 -0.108705 -0.095874 22 7 0 -1.830784 -0.562824 -0.676852 23 6 0 -3.095684 -0.143738 -0.171177 24 6 0 -3.269346 0.724201 0.913561 25 6 0 -4.552136 1.060085 1.315185 26 6 0 -5.661752 0.538555 0.644809 27 6 0 -5.486602 -0.323362 -0.432708 28 6 0 -4.202417 -0.665411 -0.841561 29 1 0 -4.040244 -1.334460 -1.677576 30 1 0 -6.345702 -0.727970 -0.952981 31 1 0 -6.660657 0.807256 0.966411 32 1 0 -4.694824 1.730869 2.153626 33 1 0 -2.404774 1.123007 1.426240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7241532 0.1568390 0.1563962 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.4081827911 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.05D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998814 -0.048691 -0.000174 -0.000339 Ang= -5.58 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18825075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 664. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1354 208. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-13 for 1391 1354. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -707.345174836 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000087096 0.000026400 0.000025250 2 6 0.000016154 0.000045595 0.000018203 3 6 -0.000006990 -0.000050917 -0.000028784 4 6 -0.000058685 -0.000032245 -0.000086470 5 6 0.000024499 -0.000049880 0.000001317 6 6 0.000008086 0.000009619 -0.000066973 7 1 0.000019323 0.000013822 -0.000006648 8 1 -0.000067032 0.000060019 -0.000043753 9 7 0.000021515 0.000001907 0.000032529 10 6 0.000022157 -0.000014575 0.000007762 11 1 -0.000010915 0.000027307 -0.000040211 12 1 0.000029956 -0.000000474 0.000005333 13 1 -0.000006936 0.000044668 -0.000026114 14 6 0.000018770 -0.000029325 0.000021906 15 1 0.000081511 -0.000052420 0.000009782 16 1 -0.000008143 0.000039240 0.000066355 17 1 0.000009879 0.000009815 0.000040896 18 1 -0.000014733 0.000022459 0.000023007 19 1 0.000001885 0.000031906 0.000008084 20 1 -0.000004094 -0.000058825 -0.000007011 21 7 0.000038351 -0.000067209 -0.000009180 22 7 0.000009675 0.000000933 0.000077755 23 6 -0.000044105 0.000027187 -0.000052245 24 6 0.000027055 -0.000010881 0.000013818 25 6 -0.000022155 -0.000001111 -0.000020132 26 6 0.000026960 0.000002312 0.000016690 27 6 -0.000024708 0.000004238 0.000005575 28 6 0.000022369 -0.000013540 0.000005474 29 1 -0.000008522 0.000005306 0.000007375 30 1 -0.000000564 0.000007393 -0.000000092 31 1 0.000000777 0.000004980 -0.000001906 32 1 -0.000002228 0.000000152 -0.000001235 33 1 -0.000012017 -0.000003854 0.000003642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087096 RMS 0.000031953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435713 RMS 0.000070529 Search for a local minimum. Step number 16 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= 1.78D-05 DEPred=-5.05D-06 R=-3.51D+00 Trust test=-3.51D+00 RLast= 6.51D-02 DXMaxT set to 1.10D-01 ITU= -1 1 1 -1 -1 1 1 0 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00065 0.00181 0.00625 0.00923 0.01239 Eigenvalues --- 0.01340 0.01588 0.01614 0.01981 0.02018 Eigenvalues --- 0.02055 0.02113 0.02136 0.02164 0.02186 Eigenvalues --- 0.02198 0.02208 0.02227 0.02236 0.02242 Eigenvalues --- 0.02299 0.02697 0.02833 0.05589 0.07097 Eigenvalues --- 0.07285 0.07574 0.07663 0.07803 0.08080 Eigenvalues --- 0.08904 0.15197 0.15930 0.15973 0.15990 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.16049 0.16098 0.16131 0.16321 0.16879 Eigenvalues --- 0.16957 0.18919 0.20777 0.21883 0.22006 Eigenvalues --- 0.22203 0.22975 0.23621 0.24919 0.25070 Eigenvalues --- 0.26959 0.27167 0.28670 0.30943 0.32522 Eigenvalues --- 0.33432 0.34077 0.34541 0.34575 0.34898 Eigenvalues --- 0.35020 0.35153 0.35354 0.35498 0.35542 Eigenvalues --- 0.35612 0.35632 0.35648 0.35665 0.35686 Eigenvalues --- 0.35809 0.36023 0.36120 0.36759 0.38020 Eigenvalues --- 0.39131 0.41669 0.42064 0.42749 0.46062 Eigenvalues --- 0.46143 0.47153 0.48352 0.50791 0.54339 Eigenvalues --- 0.56991 0.68004 0.89974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.05812348D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00977 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.99023 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01906300 RMS(Int)= 0.00017918 Iteration 2 RMS(Cart)= 0.00022882 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81545 -0.00005 0.00030 0.00012 0.00042 2.81587 R2 2.81616 0.00008 -0.00003 0.00075 0.00072 2.81688 R3 2.08226 0.00005 0.00022 -0.00074 -0.00052 2.08174 R4 2.81712 -0.00005 -0.00081 0.00042 -0.00039 2.81673 R5 2.52995 -0.00007 0.00008 -0.00027 -0.00019 2.52976 R6 2.04721 -0.00000 -0.00004 0.00010 0.00006 2.04728 R7 2.74457 0.00002 -0.00007 0.00026 0.00019 2.74476 R8 2.03863 0.00002 -0.00007 0.00020 0.00013 2.03876 R9 2.74502 0.00009 -0.00026 0.00088 0.00063 2.74565 R10 2.48332 0.00019 0.00046 -0.00154 -0.00108 2.48224 R11 2.52992 0.00008 0.00015 -0.00065 -0.00050 2.52942 R12 2.03868 -0.00004 -0.00015 0.00019 0.00004 2.03872 R13 2.04718 0.00001 -0.00002 0.00003 0.00000 2.04718 R14 2.78343 -0.00006 -0.00029 0.00072 0.00043 2.78386 R15 2.78537 0.00005 -0.00019 -0.00028 -0.00046 2.78490 R16 2.06188 0.00000 0.00004 -0.00015 -0.00010 2.06177 R17 2.04973 -0.00002 -0.00012 0.00037 0.00025 2.04998 R18 2.05324 -0.00003 0.00003 -0.00007 -0.00004 2.05320 R19 2.05077 -0.00004 -0.00006 -0.00046 -0.00052 2.05026 R20 2.05216 0.00006 -0.00006 0.00063 0.00057 2.05272 R21 2.06179 -0.00002 -0.00007 0.00027 0.00020 2.06199 R22 2.34483 -0.00003 0.00027 -0.00016 0.00011 2.34494 R23 2.69332 0.00005 -0.00062 0.00153 0.00091 2.69423 R24 2.64571 -0.00000 0.00026 -0.00060 -0.00034 2.64537 R25 2.63643 -0.00001 0.00020 -0.00039 -0.00019 2.63624 R26 2.61826 0.00000 -0.00008 0.00020 0.00011 2.61837 R27 2.04350 -0.00001 -0.00005 0.00013 0.00008 2.04358 R28 2.64065 -0.00003 0.00000 -0.00004 -0.00003 2.64061 R29 2.04693 0.00000 -0.00000 0.00001 0.00001 2.04694 R30 2.62843 0.00000 -0.00003 0.00010 0.00007 2.62851 R31 2.04705 0.00000 0.00003 -0.00006 -0.00003 2.04702 R32 2.62753 0.00003 -0.00002 0.00004 0.00003 2.62755 R33 2.04619 -0.00000 -0.00001 0.00004 0.00003 2.04621 R34 2.04654 -0.00001 -0.00003 0.00010 0.00007 2.04660 A1 1.97824 0.00000 -0.00010 0.00001 -0.00009 1.97816 A2 1.88625 0.00002 -0.00011 0.00088 0.00077 1.88702 A3 1.91319 -0.00010 -0.00127 0.00178 0.00051 1.91370 A4 1.88219 0.00000 0.00182 -0.00270 -0.00088 1.88131 A5 1.91454 0.00003 -0.00119 0.00034 -0.00086 1.91368 A6 1.88691 0.00005 0.00098 -0.00040 0.00058 1.88749 A7 2.15111 0.00001 0.00017 -0.00029 -0.00011 2.15100 A8 2.03992 -0.00000 -0.00003 -0.00015 -0.00018 2.03974 A9 2.09209 -0.00001 -0.00013 0.00044 0.00030 2.09239 A10 2.11106 0.00006 -0.00000 0.00020 0.00020 2.11126 A11 2.08428 -0.00004 -0.00081 0.00223 0.00143 2.08571 A12 2.08705 -0.00002 0.00079 -0.00242 -0.00163 2.08541 A13 2.05990 -0.00004 0.00011 -0.00018 -0.00006 2.05984 A14 2.11323 -0.00029 0.00005 -0.00138 -0.00134 2.11189 A15 2.11002 0.00034 -0.00016 0.00157 0.00140 2.11142 A16 2.11166 -0.00002 0.00009 -0.00023 -0.00014 2.11152 A17 2.08677 0.00008 0.00034 -0.00100 -0.00067 2.08610 A18 2.08420 -0.00006 -0.00034 0.00100 0.00066 2.08485 A19 2.15073 -0.00002 0.00013 0.00006 0.00019 2.15093 A20 2.03951 0.00003 0.00059 -0.00129 -0.00070 2.03881 A21 2.09247 -0.00001 -0.00070 0.00118 0.00048 2.09296 A22 2.14497 -0.00016 0.00060 -0.00203 -0.00143 2.14354 A23 2.13966 0.00044 -0.00002 0.00259 0.00256 2.14222 A24 1.99856 -0.00028 -0.00057 -0.00056 -0.00114 1.99742 A25 1.92077 -0.00006 -0.00045 0.00093 0.00048 1.92125 A26 1.93811 0.00003 0.00049 -0.00116 -0.00067 1.93744 A27 1.88236 -0.00003 0.00022 -0.00075 -0.00053 1.88183 A28 1.92316 0.00002 -0.00015 0.00057 0.00042 1.92359 A29 1.90438 0.00003 -0.00003 -0.00027 -0.00030 1.90408 A30 1.89413 0.00001 -0.00008 0.00065 0.00057 1.89470 A31 1.93618 0.00014 0.00051 -0.00004 0.00047 1.93664 A32 1.88324 -0.00009 -0.00017 -0.00087 -0.00104 1.88220 A33 1.92163 0.00000 -0.00000 -0.00077 -0.00078 1.92085 A34 1.89409 -0.00002 -0.00000 -0.00006 -0.00007 1.89402 A35 1.92369 -0.00004 -0.00005 0.00065 0.00060 1.92429 A36 1.90409 0.00001 -0.00030 0.00110 0.00080 1.90489 A37 1.96083 0.00023 0.00065 0.00010 0.00075 1.96158 A38 2.02644 -0.00015 -0.00012 -0.00042 -0.00054 2.02590 A39 2.17398 -0.00008 0.00004 0.00006 0.00010 2.17408 A40 2.00821 0.00007 0.00017 -0.00025 -0.00008 2.00813 A41 2.10100 0.00001 -0.00021 0.00019 -0.00002 2.10097 A42 2.08256 0.00001 0.00011 -0.00007 0.00004 2.08260 A43 2.09069 -0.00000 -0.00021 0.00044 0.00023 2.09091 A44 2.10994 -0.00000 0.00011 -0.00037 -0.00027 2.10967 A45 2.10094 -0.00000 -0.00004 0.00012 0.00009 2.10102 A46 2.09032 0.00000 0.00020 -0.00054 -0.00033 2.08998 A47 2.09193 0.00000 -0.00017 0.00041 0.00025 2.09218 A48 2.09779 0.00001 0.00008 -0.00029 -0.00021 2.09757 A49 2.09121 -0.00001 -0.00008 0.00024 0.00016 2.09137 A50 2.09419 0.00000 0.00001 0.00004 0.00005 2.09424 A51 2.09041 0.00000 -0.00002 0.00006 0.00003 2.09044 A52 2.09888 -0.00001 -0.00019 0.00044 0.00026 2.09914 A53 2.09390 0.00001 0.00020 -0.00050 -0.00030 2.09361 A54 2.09368 -0.00002 0.00008 -0.00001 0.00007 2.09375 A55 2.07504 0.00001 -0.00028 0.00058 0.00030 2.07534 A56 2.11446 0.00001 0.00019 -0.00057 -0.00037 2.11409 D1 -0.09258 -0.00001 0.00435 -0.00372 0.00063 -0.09195 D2 3.06138 -0.00003 0.00332 -0.00370 -0.00039 3.06100 D3 1.99246 0.00001 0.00649 -0.00649 0.00000 1.99246 D4 -1.13676 -0.00001 0.00546 -0.00648 -0.00101 -1.13777 D5 -2.23800 0.00002 0.00691 -0.00549 0.00142 -2.23658 D6 0.91596 0.00000 0.00588 -0.00547 0.00040 0.91637 D7 0.07587 0.00001 -0.00296 0.00117 -0.00179 0.07408 D8 -3.09875 0.00004 -0.00191 -0.00064 -0.00255 -3.10130 D9 -2.01149 -0.00001 -0.00400 0.00190 -0.00211 -2.01360 D10 1.09707 0.00002 -0.00295 0.00009 -0.00287 1.09421 D11 2.22055 -0.00009 -0.00556 0.00374 -0.00183 2.21872 D12 -0.95407 -0.00006 -0.00451 0.00193 -0.00259 -0.95666 D13 -2.07736 -0.00000 0.03811 -0.03823 -0.00012 -2.07749 D14 2.02314 0.00004 0.03992 -0.03970 0.00022 2.02336 D15 -0.02505 -0.00001 0.03784 -0.03642 0.00142 -0.02364 D16 0.05045 0.00001 -0.00046 -0.00063 -0.00109 0.04936 D17 -3.13449 -0.00003 -0.00089 -0.00019 -0.00108 -3.13557 D18 -3.10387 0.00003 0.00060 -0.00065 -0.00005 -3.10392 D19 -0.00562 -0.00001 0.00017 -0.00021 -0.00004 -0.00567 D20 0.01528 -0.00001 -0.00494 0.00742 0.00248 0.01776 D21 -3.13565 -0.00006 -0.00574 0.00820 0.00246 -3.13319 D22 -3.08290 0.00002 -0.00447 0.00686 0.00240 -3.08050 D23 0.04936 -0.00003 -0.00527 0.00765 0.00238 0.05174 D24 -0.03155 0.00002 0.00629 -0.00992 -0.00363 -0.03517 D25 -3.13689 -0.00005 0.00325 -0.00234 0.00091 -3.13598 D26 3.11936 0.00007 0.00709 -0.01069 -0.00359 3.11577 D27 0.01402 0.00000 0.00405 -0.00310 0.00094 0.01496 D28 0.11984 -0.00003 -0.00567 0.01251 0.00684 0.12668 D29 -3.02249 -0.00001 -0.00284 0.00734 0.00450 -3.01800 D30 -3.03136 -0.00008 -0.00650 0.01331 0.00681 -3.02455 D31 0.10949 -0.00006 -0.00367 0.00814 0.00447 0.11397 D32 -0.01792 -0.00002 -0.00225 0.00562 0.00337 -0.01455 D33 -3.12552 -0.00005 -0.00335 0.00753 0.00418 -3.12135 D34 3.08748 0.00005 0.00080 -0.00199 -0.00119 3.08629 D35 -0.02013 0.00002 -0.00030 -0.00008 -0.00038 -0.02051 D36 -1.56360 0.00002 0.00251 -0.00257 -0.00007 -1.56367 D37 0.57063 0.00003 0.00234 -0.00199 0.00035 0.57098 D38 2.64387 0.00004 0.00267 -0.00233 0.00034 2.64421 D39 1.57867 0.00000 -0.00011 0.00221 0.00210 1.58077 D40 -2.57029 0.00001 -0.00028 0.00279 0.00252 -2.56777 D41 -0.49705 0.00002 0.00005 0.00246 0.00251 -0.49454 D42 0.65411 -0.00002 0.00045 -0.03410 -0.03365 0.62047 D43 2.72673 -0.00002 0.00064 -0.03474 -0.03410 2.69263 D44 -1.48007 -0.00007 0.00018 -0.03437 -0.03419 -1.51426 D45 -2.48816 -0.00000 0.00306 -0.03887 -0.03581 -2.52397 D46 -0.41554 -0.00000 0.00325 -0.03951 -0.03626 -0.45180 D47 1.66085 -0.00005 0.00278 -0.03914 -0.03635 1.62449 D48 -3.14024 -0.00008 -0.00161 0.00210 0.00049 -3.13975 D49 -0.00182 -0.00005 0.00750 -0.03716 -0.02966 -0.03148 D50 3.13984 -0.00004 0.00698 -0.03355 -0.02657 3.11328 D51 -3.14135 0.00001 -0.00039 0.00169 0.00130 -3.14005 D52 0.00014 -0.00000 -0.00002 0.00007 0.00005 0.00019 D53 0.00016 -0.00000 0.00015 -0.00209 -0.00194 -0.00178 D54 -3.14153 -0.00001 0.00052 -0.00371 -0.00319 3.13846 D55 -3.14158 -0.00001 -0.00026 0.00082 0.00056 -3.14102 D56 -0.00025 -0.00001 0.00013 -0.00052 -0.00038 -0.00064 D57 0.00008 0.00000 -0.00075 0.00427 0.00351 0.00360 D58 3.14141 0.00000 -0.00036 0.00293 0.00257 -3.13921 D59 -0.00023 -0.00000 0.00039 -0.00091 -0.00052 -0.00075 D60 3.14144 -0.00001 0.00031 -0.00149 -0.00118 3.14026 D61 3.14147 0.00001 0.00001 0.00073 0.00074 -3.14098 D62 -0.00005 0.00001 -0.00007 0.00015 0.00009 0.00003 D63 0.00005 0.00000 -0.00033 0.00175 0.00142 0.00147 D64 -3.14153 0.00000 -0.00024 0.00033 0.00010 -3.14143 D65 3.14157 0.00001 -0.00025 0.00233 0.00208 -3.13954 D66 -0.00001 0.00000 -0.00016 0.00091 0.00076 0.00075 D67 0.00020 -0.00000 -0.00028 0.00043 0.00015 0.00035 D68 -3.14145 -0.00000 0.00012 -0.00116 -0.00104 3.14069 D69 -3.14141 0.00000 -0.00037 0.00184 0.00148 -3.13994 D70 0.00013 0.00000 0.00003 0.00026 0.00028 0.00041 D71 -0.00026 -0.00000 0.00081 -0.00341 -0.00260 -0.00286 D72 -3.14158 -0.00000 0.00041 -0.00204 -0.00163 3.13997 D73 3.14138 -0.00000 0.00042 -0.00183 -0.00141 3.13998 D74 0.00006 -0.00000 0.00002 -0.00046 -0.00044 -0.00038 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.068015 0.001800 NO RMS Displacement 0.019065 0.001200 NO Predicted change in Energy=-4.543113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.284995 0.037138 -0.344392 2 6 0 0.096025 -0.068017 1.129926 3 6 0 1.111858 -0.068565 2.001805 4 6 0 2.482937 0.096982 1.551929 5 6 0 2.716803 0.285678 0.130409 6 6 0 1.702870 0.266412 -0.743194 7 1 0 1.898993 0.390194 -1.801399 8 1 0 3.726193 0.405837 -0.230981 9 7 0 3.481027 0.087175 2.405814 10 6 0 3.308982 -0.242530 3.831255 11 1 0 3.089496 0.661665 4.401021 12 1 0 2.519071 -0.973229 3.968807 13 1 0 4.241694 -0.670174 4.188561 14 6 0 4.866894 0.401679 2.015595 15 1 0 4.889897 1.173956 1.253903 16 1 0 5.385172 0.770134 2.896264 17 1 0 5.367881 -0.498524 1.656052 18 1 0 0.905929 -0.153389 3.057430 19 1 0 -0.922578 -0.157730 1.487831 20 1 0 -0.043938 -0.910194 -0.800365 21 7 0 -0.570359 1.132886 -0.882397 22 7 0 -1.400191 0.722402 -1.708646 23 6 0 -2.259714 1.708143 -2.276296 24 6 0 -2.244525 3.065973 -1.936147 25 6 0 -3.131844 3.930836 -2.556234 26 6 0 -4.032447 3.453637 -3.512158 27 6 0 -4.046070 2.103844 -3.847722 28 6 0 -3.160148 1.229386 -3.228213 29 1 0 -3.152823 0.174110 -3.471657 30 1 0 -4.743897 1.732353 -4.587659 31 1 0 -4.722124 4.137740 -3.991477 32 1 0 -3.126855 4.982623 -2.297333 33 1 0 -1.544549 3.426529 -1.194869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490094 0.000000 3 C 2.489883 1.338690 0.000000 4 C 2.903543 2.429540 1.452465 0.000000 5 C 2.490160 2.827121 2.490675 1.452935 0.000000 6 C 1.490630 2.490457 2.827813 2.429980 1.338512 7 H 2.202840 3.471789 3.910806 3.416398 2.100386 8 H 3.462750 3.905730 3.470611 2.195414 1.078846 9 N 4.216724 3.620803 2.408411 1.313544 2.408508 10 C 5.163210 4.201277 2.864351 2.448049 3.784962 11 H 5.547450 4.493704 3.193827 2.967172 4.303301 12 H 4.961414 3.840549 2.582201 2.643474 4.044409 13 H 6.058335 5.186947 3.865192 3.260917 4.439318 14 C 5.166839 4.875061 3.784391 2.447667 2.861865 15 H 5.005199 4.953693 4.046825 2.653704 2.602616 16 H 6.086948 5.638930 4.445750 3.268537 3.873609 17 H 5.488573 5.315507 4.291636 2.947603 3.157653 18 H 3.463272 2.092488 1.078863 2.194578 3.469798 19 H 2.203009 1.083373 2.100250 3.415629 3.909515 20 H 1.101612 2.110658 3.145848 3.596219 3.149308 21 N 1.490551 2.436324 3.548515 4.040007 3.542453 22 N 2.273902 3.304680 4.550106 5.108932 4.530176 23 C 3.605559 4.506284 5.729427 6.304276 5.708008 24 C 4.255114 4.969997 6.049637 6.582590 6.051072 25 C 5.632754 6.324377 7.401347 7.943628 7.396750 26 C 6.351969 7.141097 8.323075 8.908555 8.297990 27 C 5.941610 6.830147 8.095712 8.706990 8.054050 28 C 4.648322 5.592789 6.876613 7.481746 6.834434 29 H 4.649424 5.638102 6.942995 7.550110 6.887658 30 H 6.794765 7.704346 8.997456 9.622688 8.945115 31 H 7.428822 8.193394 9.362039 9.948366 9.336271 32 H 6.317635 6.902320 7.871707 8.375923 7.880582 33 H 3.944428 4.506440 5.430553 5.903510 5.457145 6 7 8 9 10 6 C 0.000000 7 H 1.083321 0.000000 8 H 2.091802 2.409382 0.000000 9 N 3.620804 4.505031 2.667272 0.000000 10 C 4.874854 5.840822 4.134755 1.473155 0.000000 11 H 5.342462 6.321472 4.682550 2.112862 1.091044 12 H 4.940228 5.961435 4.582268 2.119613 1.084804 13 H 5.625391 6.518609 4.577760 2.080956 1.086507 14 C 4.200031 4.835081 2.519587 1.473707 2.477643 15 H 3.869001 4.346799 2.036932 2.119648 3.338931 16 H 5.201801 5.862239 3.558734 2.081524 2.492039 17 H 4.446775 4.977648 2.659680 2.113150 3.006010 18 H 3.905905 4.988976 4.368097 2.667134 2.526146 19 H 3.471361 4.368125 4.988286 4.504932 4.837864 20 H 2.106896 2.543238 4.033612 4.868235 5.756714 21 N 2.436745 2.737490 4.406053 5.321613 6.257760 22 N 3.281618 3.317164 5.344485 6.415496 7.334706 23 C 4.486766 4.388320 6.458359 7.583258 8.492213 24 C 4.984236 4.934236 6.755249 7.778677 8.663173 25 C 6.331634 6.198003 8.053887 9.117331 9.985051 26 C 7.121757 6.891542 8.958331 10.139416 11.021976 27 C 6.787089 6.516733 8.739115 9.991540 10.888937 28 C 5.545412 5.323058 7.555351 8.783628 9.687738 29 H 5.570528 5.325157 7.607663 8.863419 9.760176 30 H 7.647856 7.327525 9.616794 10.920836 11.816393 31 H 8.174293 7.917052 9.972085 11.163516 12.036634 32 H 6.927066 6.826089 8.495943 9.473601 10.309307 33 H 4.553689 4.630894 6.150966 7.026565 7.891811 11 12 13 14 15 11 H 0.000000 12 H 1.784677 0.000000 13 H 1.773836 1.762828 0.000000 14 C 2.986134 3.349281 2.502305 0.000000 15 H 3.661726 4.195464 3.526074 1.084949 0.000000 16 H 2.747032 3.521959 2.247679 1.086255 1.762305 17 H 3.751257 3.699986 2.776934 1.091157 1.785324 18 H 2.690263 2.026073 3.560035 4.133130 4.570181 19 H 5.025418 4.320328 5.850320 5.840331 5.967661 20 H 6.272445 5.414610 6.581310 5.810931 5.736412 21 N 6.444462 6.124906 7.219521 6.204574 5.863434 22 N 7.582151 7.104172 8.279323 7.297204 6.967482 23 C 8.619497 8.308301 9.472016 8.421147 7.991533 24 C 8.625090 8.595085 9.671706 8.560783 8.040903 25 C 9.889184 9.927682 11.001392 9.865920 9.298702 26 C 11.006161 10.885053 12.031970 10.911864 10.369209 27 C 11.001725 10.661501 11.872829 10.803554 10.331640 28 C 9.878541 9.428794 10.649138 9.623722 9.213884 29 H 10.058992 9.425883 10.680386 9.719958 9.381682 30 H 11.970998 11.544869 12.788082 11.736309 11.280321 31 H 11.980756 11.913145 13.052934 11.916053 11.344116 32 H 10.108494 10.325365 11.327685 10.172827 9.559578 33 H 7.773856 7.907871 8.901961 7.782249 7.243802 16 17 18 19 20 16 H 0.000000 17 H 1.774237 0.000000 18 H 4.576296 4.689562 0.000000 19 H 6.529344 6.301929 2.409792 0.000000 20 H 6.779661 5.957453 4.044452 2.563992 0.000000 21 N 7.062451 6.660924 4.399564 2.721714 2.111403 22 N 8.200526 7.656282 5.366627 3.349659 2.308629 23 C 9.277905 8.860753 6.475742 4.408863 3.734130 24 C 9.318549 9.141021 6.724989 4.885022 4.684281 25 C 10.595251 10.469380 8.031048 6.160495 6.004483 26 C 11.703017 11.432241 8.975393 6.907471 6.504233 27 C 11.670838 11.210991 8.791958 6.583240 5.864118 28 C 10.523433 9.978427 7.612777 5.401100 4.492551 29 H 10.667850 9.967358 7.694784 5.447993 4.239892 30 H 12.630638 12.091683 9.691437 7.422027 6.589102 31 H 12.686180 12.457837 9.988786 7.931609 7.586188 32 H 10.824653 10.855080 8.444848 6.753483 6.816933 33 H 8.474364 8.444849 6.074760 4.520027 4.605934 21 22 23 24 25 21 N 0.000000 22 N 1.240890 0.000000 23 C 2.264464 1.425725 0.000000 24 C 2.765872 2.501396 1.399869 0.000000 25 C 4.146260 3.743138 2.404026 1.385580 0.000000 26 C 4.928244 4.200127 2.777892 2.414696 1.397353 27 C 4.670812 3.672153 2.411852 2.797387 2.416951 28 C 3.495594 2.379825 1.395040 2.425047 2.783917 29 H 3.780561 2.545692 2.140044 3.397891 3.866708 30 H 5.613088 4.526487 3.393251 3.880196 3.399813 31 H 5.994387 5.283094 3.861120 3.392869 2.152143 32 H 4.833031 4.634372 3.387417 2.140679 1.083194 33 H 2.511470 2.756285 2.152625 1.081416 2.151080 26 27 28 29 30 26 C 0.000000 27 C 1.390945 0.000000 28 C 2.405997 1.390441 0.000000 29 H 3.395684 2.159442 1.083017 0.000000 30 H 2.150739 1.082809 2.146935 2.491004 0.000000 31 H 1.083235 2.148126 3.388342 4.294563 2.478264 32 H 2.152602 3.396473 3.867096 4.949899 4.292397 33 H 3.400029 3.878754 3.401777 4.283518 4.961560 31 32 33 31 H 0.000000 32 H 2.475648 0.000000 33 H 4.292297 2.478013 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442590 -0.550053 -0.733265 2 6 0 1.215019 -1.380005 0.233644 3 6 0 2.497176 -1.147181 0.540168 4 6 0 3.205214 -0.010049 -0.021319 5 6 0 2.474090 0.879481 -0.907441 6 6 0 1.197990 0.635394 -1.229315 7 1 0 0.674971 1.299823 -1.906492 8 1 0 2.977745 1.728719 -1.342223 9 7 0 4.465971 0.213760 0.271600 10 6 0 5.286009 -0.733769 1.046138 11 1 0 5.204687 -0.515268 2.111981 12 1 0 4.986977 -1.757852 0.849579 13 1 0 6.319824 -0.609756 0.735741 14 6 0 5.178198 1.432713 -0.151129 15 1 0 4.517913 2.293450 -0.134723 16 1 0 5.988064 1.605683 0.551828 17 1 0 5.594826 1.295228 -1.150200 18 1 0 3.000170 -1.790526 1.245185 19 1 0 0.693676 -2.213061 0.689622 20 1 0 0.194451 -1.179088 -1.602915 21 7 0 -0.832854 -0.104090 -0.103899 22 7 0 -1.830999 -0.517450 -0.714347 23 6 0 -3.095851 -0.134135 -0.179641 24 6 0 -3.269144 0.628479 0.981403 25 6 0 -4.551618 0.937596 1.405124 26 6 0 -5.661302 0.493842 0.681052 27 6 0 -5.486391 -0.264492 -0.471799 28 6 0 -4.202562 -0.580578 -0.902148 29 1 0 -4.041047 -1.170842 -1.795695 30 1 0 -6.345274 -0.609816 -1.033533 31 1 0 -6.659928 0.740840 1.020368 32 1 0 -4.693664 1.526228 2.303257 33 1 0 -2.404722 0.967250 1.535901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7238432 0.1567676 0.1564893 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.4136798707 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.05D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999232 -0.039186 -0.000011 -0.000038 Ang= -4.49 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19005867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 692. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 2497 684. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 692. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1486 1462. Error on total polarization charges = 0.01658 SCF Done: E(RB3LYP) = -707.345147224 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000116139 -0.000026952 -0.000033594 2 6 -0.000101928 0.000062559 -0.000133182 3 6 0.000114950 -0.000202589 -0.000016720 4 6 -0.000436191 0.000277141 -0.000591031 5 6 0.000234040 -0.000200496 0.000335296 6 6 -0.000273489 0.000047742 -0.000030313 7 1 0.000104209 0.000086968 0.000020361 8 1 -0.000171292 0.000035651 -0.000090801 9 7 0.000328130 -0.000092455 0.000340815 10 6 0.000111987 0.000043042 -0.000042887 11 1 0.000039864 0.000038733 -0.000062486 12 1 0.000168032 0.000067050 0.000015184 13 1 0.000066191 -0.000064245 0.000019666 14 6 -0.000198566 -0.000067437 0.000100150 15 1 0.000170258 -0.000021385 0.000034937 16 1 0.000007108 -0.000008112 0.000049990 17 1 0.000015021 0.000089929 0.000065042 18 1 -0.000235145 0.000000556 -0.000118956 19 1 0.000049472 0.000075556 0.000052829 20 1 -0.000136482 -0.000193065 -0.000032201 21 7 -0.000152588 0.000039948 0.000004944 22 7 0.000152876 0.000207791 -0.000011002 23 6 -0.000003302 -0.000266352 0.000138990 24 6 0.000075828 0.000115424 0.000027441 25 6 -0.000005534 -0.000002174 0.000008190 26 6 0.000021611 -0.000044338 0.000019572 27 6 -0.000008784 0.000001231 0.000020330 28 6 -0.000040538 -0.000059238 -0.000077490 29 1 0.000014807 0.000030572 0.000025388 30 1 -0.000005837 0.000034423 0.000004701 31 1 0.000001784 0.000020028 -0.000000837 32 1 -0.000020501 0.000003689 -0.000027499 33 1 -0.000002128 -0.000029194 -0.000014826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591031 RMS 0.000135511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876089 RMS 0.000125179 Search for a local minimum. Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 2.76D-05 DEPred=-4.54D-06 R=-6.08D+00 Trust test=-6.08D+00 RLast= 9.66D-02 DXMaxT set to 5.52D-02 ITU= -1 -1 1 1 -1 -1 1 1 0 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00099 0.00202 0.00539 0.00927 0.01322 Eigenvalues --- 0.01403 0.01611 0.01625 0.01982 0.02050 Eigenvalues --- 0.02068 0.02122 0.02158 0.02180 0.02191 Eigenvalues --- 0.02201 0.02209 0.02227 0.02238 0.02244 Eigenvalues --- 0.02305 0.02681 0.03042 0.05569 0.07036 Eigenvalues --- 0.07284 0.07523 0.07726 0.07805 0.08077 Eigenvalues --- 0.09427 0.15153 0.15973 0.15979 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16045 Eigenvalues --- 0.16100 0.16140 0.16210 0.16302 0.16893 Eigenvalues --- 0.17355 0.19035 0.21066 0.21866 0.22007 Eigenvalues --- 0.22179 0.23247 0.23707 0.24997 0.25077 Eigenvalues --- 0.27154 0.27402 0.30575 0.31177 0.32401 Eigenvalues --- 0.33572 0.34316 0.34581 0.34620 0.34869 Eigenvalues --- 0.35074 0.35143 0.35384 0.35512 0.35548 Eigenvalues --- 0.35613 0.35635 0.35656 0.35684 0.35744 Eigenvalues --- 0.35808 0.36062 0.36478 0.37620 0.38693 Eigenvalues --- 0.40633 0.42052 0.42766 0.44282 0.46069 Eigenvalues --- 0.46195 0.47177 0.48801 0.52729 0.55406 Eigenvalues --- 0.57780 0.66655 0.93302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.12456032D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: 0.19173 0.97774 0.90250 -0.71817 0.03869 RFO-DIIS coefs: -0.39249 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02774731 RMS(Int)= 0.00023025 Iteration 2 RMS(Cart)= 0.00038923 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81587 -0.00016 -0.00012 -0.00012 -0.00024 2.81563 R2 2.81688 -0.00006 -0.00040 -0.00029 -0.00069 2.81619 R3 2.08174 0.00022 0.00057 0.00005 0.00062 2.08236 R4 2.81673 -0.00002 -0.00021 0.00018 -0.00003 2.81670 R5 2.52976 0.00001 0.00021 0.00001 0.00023 2.52998 R6 2.04728 -0.00003 -0.00005 0.00001 -0.00004 2.04724 R7 2.74476 0.00019 -0.00017 0.00001 -0.00016 2.74460 R8 2.03876 -0.00007 -0.00010 -0.00001 -0.00011 2.03865 R9 2.74565 -0.00014 -0.00066 -0.00005 -0.00071 2.74494 R10 2.48224 0.00088 0.00090 0.00047 0.00137 2.48361 R11 2.52942 0.00018 0.00045 0.00010 0.00056 2.52998 R12 2.03872 -0.00013 -0.00007 -0.00007 -0.00014 2.03858 R13 2.04718 0.00001 -0.00003 0.00006 0.00002 2.04720 R14 2.78386 -0.00013 -0.00034 -0.00014 -0.00049 2.78337 R15 2.78490 -0.00008 0.00031 -0.00001 0.00030 2.78520 R16 2.06177 -0.00001 0.00011 -0.00002 0.00009 2.06187 R17 2.04998 -0.00017 -0.00020 -0.00007 -0.00027 2.04971 R18 2.05320 0.00009 0.00004 0.00007 0.00011 2.05331 R19 2.05026 -0.00004 0.00045 -0.00004 0.00041 2.05066 R20 2.05272 0.00004 -0.00050 0.00019 -0.00031 2.05241 R21 2.06199 -0.00009 -0.00020 0.00004 -0.00017 2.06182 R22 2.34494 -0.00020 0.00004 0.00003 0.00007 2.34501 R23 2.69423 -0.00020 -0.00093 -0.00026 -0.00119 2.69304 R24 2.64537 0.00008 0.00032 0.00006 0.00038 2.64575 R25 2.63624 0.00005 0.00021 0.00005 0.00026 2.63651 R26 2.61837 -0.00000 -0.00012 -0.00001 -0.00014 2.61823 R27 2.04358 -0.00002 -0.00006 -0.00003 -0.00009 2.04349 R28 2.64061 -0.00003 0.00002 -0.00001 0.00001 2.64062 R29 2.04694 -0.00000 -0.00001 -0.00001 -0.00002 2.04692 R30 2.62851 -0.00001 -0.00005 -0.00003 -0.00008 2.62842 R31 2.04702 0.00001 0.00003 0.00001 0.00004 2.04706 R32 2.62755 0.00001 -0.00004 -0.00001 -0.00004 2.62751 R33 2.04621 -0.00001 -0.00003 -0.00000 -0.00003 2.04618 R34 2.04660 -0.00004 -0.00007 -0.00003 -0.00009 2.04651 A1 1.97816 -0.00008 -0.00004 -0.00009 -0.00012 1.97804 A2 1.88702 -0.00000 -0.00055 -0.00034 -0.00090 1.88612 A3 1.91370 -0.00007 -0.00075 -0.00013 -0.00089 1.91282 A4 1.88131 0.00010 0.00143 0.00009 0.00153 1.88284 A5 1.91368 0.00005 -0.00014 0.00062 0.00048 1.91416 A6 1.88749 0.00001 0.00009 -0.00016 -0.00008 1.88742 A7 2.15100 0.00005 0.00015 0.00004 0.00019 2.15119 A8 2.03974 0.00004 0.00015 -0.00004 0.00011 2.03985 A9 2.09239 -0.00009 -0.00030 -0.00000 -0.00030 2.09209 A10 2.11126 0.00009 -0.00020 0.00012 -0.00008 2.11118 A11 2.08571 -0.00031 -0.00134 -0.00029 -0.00163 2.08408 A12 2.08541 0.00021 0.00150 0.00019 0.00170 2.08711 A13 2.05984 -0.00020 0.00017 -0.00020 -0.00003 2.05981 A14 2.11189 0.00022 0.00121 -0.00019 0.00103 2.11291 A15 2.11142 -0.00002 -0.00140 0.00040 -0.00100 2.11042 A16 2.11152 0.00007 0.00011 0.00002 0.00013 2.11165 A17 2.08610 0.00011 0.00056 0.00022 0.00078 2.08688 A18 2.08485 -0.00018 -0.00051 -0.00023 -0.00074 2.08412 A19 2.15093 0.00005 -0.00009 0.00014 0.00005 2.15098 A20 2.03881 0.00009 0.00083 -0.00014 0.00069 2.03950 A21 2.09296 -0.00014 -0.00070 0.00000 -0.00070 2.09226 A22 2.14354 0.00043 0.00136 0.00012 0.00148 2.14501 A23 2.14222 0.00031 -0.00231 0.00072 -0.00159 2.14063 A24 1.99742 -0.00073 0.00095 -0.00083 0.00012 1.99754 A25 1.92125 -0.00011 -0.00033 -0.00035 -0.00068 1.92057 A26 1.93744 0.00009 0.00050 0.00040 0.00090 1.93834 A27 1.88183 -0.00001 0.00053 -0.00005 0.00048 1.88231 A28 1.92359 0.00005 -0.00042 0.00018 -0.00024 1.92335 A29 1.90408 0.00003 0.00018 -0.00009 0.00009 1.90417 A30 1.89470 -0.00005 -0.00044 -0.00011 -0.00055 1.89415 A31 1.93664 0.00027 -0.00024 0.00042 0.00018 1.93683 A32 1.88220 -0.00010 0.00069 -0.00014 0.00056 1.88276 A33 1.92085 0.00003 0.00068 -0.00001 0.00067 1.92153 A34 1.89402 -0.00007 0.00012 -0.00022 -0.00009 1.89393 A35 1.92429 -0.00009 -0.00050 -0.00008 -0.00058 1.92371 A36 1.90489 -0.00004 -0.00075 0.00001 -0.00074 1.90415 A37 1.96158 -0.00011 0.00016 -0.00065 -0.00048 1.96110 A38 2.02590 -0.00003 -0.00002 0.00063 0.00061 2.02651 A39 2.17408 -0.00010 -0.00017 0.00003 -0.00014 2.17393 A40 2.00813 0.00008 0.00017 -0.00007 0.00010 2.00823 A41 2.10097 0.00002 0.00000 0.00004 0.00004 2.10102 A42 2.08260 -0.00002 -0.00001 -0.00005 -0.00007 2.08254 A43 2.09091 -0.00001 -0.00023 -0.00002 -0.00025 2.09066 A44 2.10967 0.00004 0.00025 0.00007 0.00032 2.10999 A45 2.10102 -0.00001 -0.00009 0.00001 -0.00009 2.10094 A46 2.08998 0.00004 0.00032 0.00007 0.00039 2.09037 A47 2.09218 -0.00003 -0.00023 -0.00007 -0.00030 2.09188 A48 2.09757 0.00004 0.00021 0.00005 0.00027 2.09784 A49 2.09137 -0.00004 -0.00017 -0.00003 -0.00021 2.09117 A50 2.09424 -0.00001 -0.00004 -0.00002 -0.00006 2.09418 A51 2.09044 0.00001 -0.00004 -0.00001 -0.00005 2.09039 A52 2.09914 -0.00004 -0.00026 -0.00006 -0.00032 2.09882 A53 2.09361 0.00003 0.00030 0.00007 0.00037 2.09398 A54 2.09375 -0.00004 -0.00007 -0.00003 -0.00010 2.09365 A55 2.07534 -0.00000 -0.00029 -0.00007 -0.00036 2.07498 A56 2.11409 0.00004 0.00036 0.00010 0.00046 2.11455 D1 -0.09195 -0.00003 0.00077 0.00043 0.00120 -0.09075 D2 3.06100 -0.00006 0.00063 0.00056 0.00120 3.06220 D3 1.99246 0.00004 0.00217 0.00026 0.00243 1.99489 D4 -1.13777 0.00002 0.00203 0.00039 0.00243 -1.13535 D5 -2.23658 0.00002 0.00154 -0.00021 0.00133 -2.23525 D6 0.91637 -0.00001 0.00141 -0.00008 0.00133 0.91770 D7 0.07408 0.00003 0.00052 -0.00006 0.00046 0.07454 D8 -3.10130 0.00006 0.00168 0.00010 0.00179 -3.09951 D9 -2.01360 0.00001 0.00026 0.00036 0.00062 -2.01297 D10 1.09421 0.00004 0.00142 0.00053 0.00195 1.09615 D11 2.21872 -0.00008 -0.00059 0.00017 -0.00042 2.21830 D12 -0.95666 -0.00006 0.00057 0.00033 0.00091 -0.95575 D13 -2.07749 -0.00001 0.01840 0.00025 0.01864 -2.05884 D14 2.02336 0.00011 0.01906 0.00003 0.01908 2.04244 D15 -0.02364 -0.00004 0.01737 -0.00033 0.01703 -0.00660 D16 0.04936 0.00005 0.00082 -0.00052 0.00030 0.04966 D17 -3.13557 -0.00001 -0.00004 0.00015 0.00011 -3.13546 D18 -3.10392 0.00008 0.00096 -0.00066 0.00031 -3.10361 D19 -0.00567 0.00002 0.00011 0.00001 0.00012 -0.00555 D20 0.01776 -0.00006 -0.00355 0.00023 -0.00332 0.01445 D21 -3.13319 -0.00006 -0.00484 0.00105 -0.00380 -3.13698 D22 -3.08050 0.00001 -0.00262 -0.00043 -0.00305 -3.08354 D23 0.05174 0.00002 -0.00391 0.00039 -0.00352 0.04821 D24 -0.03517 0.00006 0.00482 0.00013 0.00495 -0.03023 D25 -3.13598 -0.00001 -0.00011 -0.00025 -0.00036 -3.13635 D26 3.11577 0.00006 0.00610 -0.00068 0.00541 3.12118 D27 0.01496 -0.00002 0.00117 -0.00107 0.00011 0.01507 D28 0.12668 -0.00005 -0.00747 -0.00117 -0.00864 0.11803 D29 -3.01800 -0.00003 -0.00430 -0.00093 -0.00523 -3.02323 D30 -3.02455 -0.00004 -0.00880 -0.00033 -0.00913 -3.03368 D31 0.11397 -0.00002 -0.00563 -0.00009 -0.00572 0.10825 D32 -0.01455 -0.00005 -0.00335 -0.00020 -0.00355 -0.01810 D33 -3.12135 -0.00008 -0.00458 -0.00037 -0.00494 -3.12629 D34 3.08629 0.00004 0.00159 0.00019 0.00178 3.08807 D35 -0.02051 0.00000 0.00036 0.00003 0.00039 -0.02012 D36 -1.56367 -0.00002 0.00061 -0.00090 -0.00030 -1.56396 D37 0.57098 0.00003 0.00018 -0.00064 -0.00045 0.57052 D38 2.64421 0.00001 0.00026 -0.00057 -0.00031 2.64390 D39 1.58077 -0.00004 -0.00232 -0.00113 -0.00345 1.57732 D40 -2.56777 0.00001 -0.00275 -0.00086 -0.00360 -2.57138 D41 -0.49454 -0.00001 -0.00267 -0.00079 -0.00346 -0.49800 D42 0.62047 0.00001 0.02517 -0.00034 0.02484 0.64531 D43 2.69263 0.00002 0.02561 -0.00044 0.02517 2.71781 D44 -1.51426 -0.00008 0.02551 -0.00051 0.02499 -1.48926 D45 -2.52397 0.00003 0.02810 -0.00011 0.02799 -2.49598 D46 -0.45180 0.00004 0.02853 -0.00021 0.02832 -0.42348 D47 1.62449 -0.00005 0.02843 -0.00029 0.02814 1.65263 D48 -3.13975 -0.00005 -0.00142 -0.00015 -0.00156 -3.14131 D49 -0.03148 0.00010 0.02518 0.00061 0.02578 -0.00570 D50 3.11328 0.00008 0.02256 0.00085 0.02341 3.13669 D51 -3.14005 -0.00002 -0.00135 0.00032 -0.00103 -3.14108 D52 0.00019 -0.00001 -0.00015 0.00016 0.00001 0.00021 D53 -0.00178 0.00001 0.00140 0.00006 0.00147 -0.00031 D54 3.13846 0.00002 0.00260 -0.00010 0.00251 3.14097 D55 -3.14102 0.00001 -0.00036 -0.00036 -0.00071 3.14146 D56 -0.00064 0.00002 0.00047 -0.00012 0.00035 -0.00029 D57 0.00360 -0.00002 -0.00286 -0.00012 -0.00298 0.00062 D58 -3.13921 -0.00001 -0.00203 0.00012 -0.00192 -3.14113 D59 -0.00075 0.00000 0.00062 -0.00002 0.00060 -0.00015 D60 3.14026 0.00001 0.00103 -0.00003 0.00100 3.14126 D61 -3.14098 -0.00001 -0.00060 0.00015 -0.00045 -3.14142 D62 0.00003 -0.00000 -0.00019 0.00013 -0.00005 -0.00002 D63 0.00147 -0.00000 -0.00119 0.00002 -0.00117 0.00030 D64 -3.14143 0.00000 -0.00023 0.00004 -0.00019 3.14157 D65 -3.13954 -0.00001 -0.00160 0.00004 -0.00157 -3.14110 D66 0.00075 -0.00000 -0.00064 0.00005 -0.00058 0.00016 D67 0.00035 -0.00000 -0.00026 -0.00008 -0.00034 0.00001 D68 3.14069 0.00000 0.00083 -0.00009 0.00074 3.14143 D69 -3.13994 -0.00001 -0.00123 -0.00010 -0.00133 -3.14126 D70 0.00041 -0.00000 -0.00014 -0.00011 -0.00025 0.00016 D71 -0.00286 0.00001 0.00227 0.00013 0.00240 -0.00046 D72 3.13997 0.00000 0.00143 -0.00011 0.00131 3.14129 D73 3.13998 0.00001 0.00118 0.00014 0.00133 3.14130 D74 -0.00038 -0.00000 0.00034 -0.00010 0.00024 -0.00014 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.109606 0.001800 NO RMS Displacement 0.027791 0.001200 NO Predicted change in Energy=-2.810412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299383 0.036764 -0.362994 2 6 0 0.100129 -0.081962 1.108808 3 6 0 1.109389 -0.084193 1.988467 4 6 0 2.482729 0.093275 1.550456 5 6 0 2.726426 0.291470 0.132267 6 6 0 1.718784 0.275743 -0.749100 7 1 0 1.922696 0.411350 -1.804392 8 1 0 3.737398 0.420985 -0.221157 9 7 0 3.475446 0.086274 2.411713 10 6 0 3.296197 -0.241173 3.836520 11 1 0 3.072277 0.664108 4.402923 12 1 0 2.506807 -0.972604 3.972015 13 1 0 4.227440 -0.666860 4.200114 14 6 0 4.862263 0.406747 2.029201 15 1 0 4.887428 1.197291 1.286241 16 1 0 5.381889 0.752241 2.918142 17 1 0 5.361593 -0.485238 1.647802 18 1 0 0.894241 -0.179332 3.041311 19 1 0 -0.920507 -0.180470 1.458448 20 1 0 -0.023431 -0.908224 -0.828885 21 7 0 -0.557281 1.133628 -0.896570 22 7 0 -1.393569 0.723251 -1.716394 23 6 0 -2.256493 1.708258 -2.278549 24 6 0 -2.218500 3.071442 -1.961547 25 6 0 -3.111267 3.935690 -2.574468 26 6 0 -4.040255 3.452569 -3.499770 27 6 0 -4.076151 2.097850 -3.812902 28 6 0 -3.183744 1.224123 -3.201773 29 1 0 -3.192144 0.165229 -3.428685 30 1 0 -4.795732 1.722483 -4.529658 31 1 0 -4.734086 4.136355 -3.973563 32 1 0 -3.088481 4.991686 -2.334377 33 1 0 -1.496222 3.436207 -1.244182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489966 0.000000 3 C 2.490002 1.338810 0.000000 4 C 2.903703 2.429516 1.452382 0.000000 5 C 2.490121 2.826751 2.490263 1.452560 0.000000 6 C 1.490265 2.489943 2.827577 2.429993 1.338805 7 H 2.202973 3.471576 3.910603 3.416111 2.100239 8 H 3.462325 3.905316 3.470458 2.195496 1.078771 9 N 4.217681 3.621966 2.409652 1.314268 2.408113 10 C 5.166630 4.204832 2.867416 2.449423 3.785477 11 H 5.549457 4.499053 3.200387 2.968161 4.300810 12 H 4.968285 3.844906 2.583896 2.645870 4.048430 13 H 6.061905 5.189700 3.866928 3.262286 4.440588 14 C 5.165207 4.874821 3.785069 2.447374 2.858923 15 H 5.011682 4.958448 4.050790 2.659179 2.611913 16 H 6.091768 5.645049 4.451761 3.272603 3.876195 17 H 5.471906 5.304352 4.284638 2.938028 3.137550 18 H 3.462637 2.091570 1.078806 2.195509 3.470028 19 H 2.202947 1.083351 2.100159 3.415468 3.909170 20 H 1.101937 2.110126 3.146392 3.597931 3.150365 21 N 1.490532 2.435444 3.547438 4.038804 3.542664 22 N 2.273552 3.295644 4.543431 5.108314 4.536336 23 C 3.604960 4.498081 5.722715 6.303148 5.713913 24 C 4.254923 4.974643 6.052725 6.580669 6.046867 25 C 5.632475 6.326224 7.402281 7.941785 7.394959 26 C 6.351341 7.132649 8.315543 8.907242 8.304951 27 C 5.940979 6.812938 8.081276 8.706483 8.068608 28 C 4.647651 5.574117 6.861580 7.481405 6.849510 29 H 4.648195 5.611506 6.921772 7.549914 6.908385 30 H 6.794331 7.682302 8.978891 9.622791 8.964609 31 H 7.428234 8.185006 9.354412 9.947045 9.343459 32 H 6.317850 6.911198 7.878682 8.374052 7.873342 33 H 3.944224 4.523540 5.443569 5.900614 5.441943 6 7 8 9 10 6 C 0.000000 7 H 1.083333 0.000000 8 H 2.091560 2.408292 0.000000 9 N 3.621119 4.504692 2.666956 0.000000 10 C 4.876817 5.842275 4.134955 1.472898 0.000000 11 H 5.340984 6.317925 4.677992 2.112192 1.091094 12 H 4.946543 5.968534 4.586844 2.119913 1.084660 13 H 5.628195 6.521387 4.579431 2.081126 1.086565 14 C 4.197330 4.830891 2.515876 1.473865 2.477653 15 H 3.877134 4.354234 2.048772 2.120079 3.332434 16 H 5.205195 5.863834 3.559393 2.081948 2.486041 17 H 4.426544 4.954546 2.636713 2.113701 3.019257 18 H 3.905660 4.988734 4.368939 2.670124 2.530924 19 H 3.470916 4.368087 4.987876 4.506026 4.841436 20 H 2.107951 2.545643 4.034844 4.871616 5.764624 21 N 2.436839 2.737903 4.405487 5.320204 6.256318 22 N 3.289782 3.332063 5.352936 6.415163 7.332045 23 C 4.493788 4.401410 6.466580 7.581854 8.486855 24 C 4.978771 4.924458 6.747340 7.775452 8.660420 25 C 6.329026 6.193123 8.049561 9.113989 9.980107 26 C 7.129161 6.905078 8.968372 10.137225 11.013102 27 C 6.803545 6.547103 8.761510 9.990940 10.878244 28 C 5.563255 5.356212 7.578345 8.783549 9.678548 29 H 5.595498 5.372196 7.640170 8.864154 9.749201 30 H 7.669719 7.367728 9.647352 10.921181 11.803737 31 H 8.181749 7.930556 9.982513 11.161153 12.026870 32 H 6.918310 6.809718 8.482313 9.469613 10.306644 33 H 4.535405 4.599195 6.126086 7.021759 7.893284 11 12 13 14 15 11 H 0.000000 12 H 1.784450 0.000000 13 H 1.773981 1.762410 0.000000 14 C 2.984098 3.350419 2.503697 0.000000 15 H 3.645924 4.193946 3.521548 1.085164 0.000000 16 H 2.747117 3.514518 2.233843 1.086091 1.762289 17 H 3.762001 3.713394 2.798854 1.091069 1.785066 18 H 2.703556 2.023824 3.562405 4.136793 4.573937 19 H 5.032451 4.323422 5.852749 5.840463 5.971598 20 H 6.279128 5.427237 6.589310 5.811008 5.746606 21 N 6.440401 6.126008 7.218830 6.201608 5.866308 22 N 7.575838 7.102595 8.278480 7.298294 6.977926 23 C 8.609768 8.303349 9.468667 8.421836 8.000276 24 C 8.619400 8.595929 9.669081 8.553588 8.034598 25 C 9.880458 9.925248 10.997047 9.860242 9.294246 26 C 10.991641 10.875374 12.025502 10.913357 10.377654 27 C 10.984326 10.647439 11.865989 10.811348 10.351715 28 C 9.863205 9.416540 10.643750 9.631688 9.235085 29 H 10.041211 9.409732 10.674323 9.732436 9.411437 30 H 11.950595 11.526883 12.780279 11.748475 11.307700 31 H 11.965004 11.902278 13.045644 11.917763 11.352408 32 H 10.103172 10.327177 11.324373 10.162520 9.545755 33 H 7.774671 7.916475 8.901451 7.766788 7.222656 16 17 18 19 20 16 H 0.000000 17 H 1.773564 0.000000 18 H 4.584974 4.689635 0.000000 19 H 6.536119 6.292338 2.408063 0.000000 20 H 6.783424 5.942338 4.043740 2.562473 0.000000 21 N 7.069033 6.642862 4.397464 2.721194 2.111572 22 N 8.208934 7.642674 5.355790 3.334685 2.307956 23 C 9.287865 8.846631 6.464598 4.395145 3.732836 24 C 9.325018 9.117849 6.729433 4.894495 4.683908 25 C 10.603622 10.448038 8.032090 6.164951 6.003773 26 C 11.715723 11.419219 8.962460 6.893165 6.502693 27 C 11.686408 11.205473 8.767588 6.552554 5.862199 28 C 10.537842 9.973117 7.587869 5.367754 4.490555 29 H 10.683671 9.967960 7.660164 5.400362 4.236980 30 H 12.648916 12.091579 9.659827 7.382142 6.587199 31 H 12.699637 12.445143 9.975554 7.917393 7.584659 32 H 10.830929 10.828582 8.455739 6.770290 6.816889 33 H 8.475672 8.412545 6.095234 4.551484 4.606047 21 22 23 24 25 21 N 0.000000 22 N 1.240927 0.000000 23 C 2.264373 1.425094 0.000000 24 C 2.765673 2.500922 1.400073 0.000000 25 C 4.146051 3.742531 2.404093 1.385507 0.000000 26 C 4.928006 4.199351 2.777735 2.414576 1.397358 27 C 4.670885 3.671664 2.411883 2.797546 2.417101 28 C 3.495777 2.379485 1.395179 2.425374 2.784126 29 H 3.780463 2.545230 2.139905 3.398021 3.866860 30 H 5.613426 4.526326 3.393439 3.880336 3.399776 31 H 5.994160 5.282343 3.860984 3.392701 2.152040 32 H 4.833102 4.634023 3.387657 2.140843 1.083185 33 H 2.510839 2.755659 2.152611 1.081366 2.151166 26 27 28 29 30 26 C 0.000000 27 C 1.390901 0.000000 28 C 2.405906 1.390420 0.000000 29 H 3.395725 2.159656 1.082967 0.000000 30 H 2.150491 1.082791 2.147125 2.491722 0.000000 31 H 1.083257 2.148068 3.388261 4.294685 2.477866 32 H 2.152416 3.396441 3.867296 4.950044 4.292045 33 H 3.400007 3.878861 3.401942 4.283398 4.961650 31 32 33 31 H 0.000000 32 H 2.475184 0.000000 33 H 4.292260 2.478574 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442000 -0.621656 -0.677602 2 6 0 1.208313 -1.343250 0.376944 3 6 0 2.490708 -1.083231 0.660254 4 6 0 3.204951 -0.017236 -0.020132 5 6 0 2.481261 0.769727 -1.003437 6 6 0 1.204189 0.497874 -1.299381 7 1 0 0.685964 1.087440 -2.046018 8 1 0 2.988810 1.564565 -1.527245 9 7 0 4.465315 0.236355 0.252767 10 6 0 5.278147 -0.612513 1.140548 11 1 0 5.190915 -0.266466 2.171629 12 1 0 4.977999 -1.652275 1.067790 13 1 0 6.314248 -0.529287 0.824018 14 6 0 5.181973 1.396738 -0.305973 15 1 0 4.529758 2.261596 -0.370916 16 1 0 6.004206 1.634296 0.362676 17 1 0 5.582210 1.151441 -1.290896 18 1 0 2.987487 -1.648209 1.433449 19 1 0 0.682400 -2.119172 0.920093 20 1 0 0.191804 -1.342959 -1.472202 21 7 0 -0.832077 -0.103299 -0.103390 22 7 0 -1.831236 -0.593207 -0.652544 23 6 0 -3.095118 -0.151493 -0.164296 24 6 0 -3.266754 0.771874 0.874038 25 6 0 -4.548822 1.124786 1.263120 26 6 0 -5.659684 0.565465 0.626132 27 6 0 -5.486584 -0.351785 -0.405028 28 6 0 -4.203147 -0.711317 -0.801000 29 1 0 -4.042455 -1.423424 -1.600936 30 1 0 -6.346732 -0.785870 -0.899145 31 1 0 -6.658008 0.847850 0.937669 32 1 0 -4.690031 1.838241 2.065822 33 1 0 -2.401191 1.199389 1.361259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7209925 0.1569399 0.1564400 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.4413242251 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.04D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998153 0.060756 0.000110 0.000230 Ang= 6.97 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18391728. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 4.51D-15 for 1341 206. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 5.45D-15 for 1483 1435. Error on total polarization charges = 0.01660 SCF Done: E(RB3LYP) = -707.345188685 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000011348 -0.000048365 0.000088275 2 6 0.000027040 0.000073011 0.000002093 3 6 -0.000062160 0.000033125 -0.000035451 4 6 0.000058863 0.000068423 0.000110492 5 6 -0.000057470 -0.000098871 -0.000039998 6 6 0.000062553 -0.000022779 -0.000058748 7 1 -0.000011537 0.000004589 -0.000001413 8 1 -0.000006894 0.000038700 -0.000052767 9 7 -0.000082438 0.000039959 -0.000061064 10 6 0.000067823 -0.000125207 -0.000000178 11 1 -0.000045737 0.000015671 -0.000025171 12 1 0.000031129 -0.000015497 0.000002144 13 1 -0.000006841 0.000005840 -0.000033769 14 6 0.000040635 0.000086195 0.000070922 15 1 0.000023755 -0.000071246 0.000034269 16 1 0.000000247 0.000002722 -0.000016611 17 1 -0.000014716 -0.000011857 0.000007100 18 1 0.000000744 0.000013474 -0.000004866 19 1 0.000005811 0.000002268 -0.000004764 20 1 -0.000003571 0.000005853 0.000025900 21 7 -0.000139758 -0.000019794 -0.000082858 22 7 0.000186743 -0.000049979 0.000094686 23 6 -0.000104889 0.000071645 -0.000026724 24 6 0.000020182 -0.000026192 -0.000005228 25 6 -0.000018667 0.000011215 -0.000008277 26 6 -0.000004582 0.000007510 0.000012626 27 6 -0.000006936 0.000008155 -0.000012370 28 6 0.000033782 0.000003491 0.000028562 29 1 -0.000003619 -0.000003763 -0.000004113 30 1 0.000001365 -0.000001276 -0.000002076 31 1 0.000000607 0.000000187 -0.000002981 32 1 0.000006541 0.000001806 -0.000000142 33 1 -0.000009354 0.000000989 0.000002501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186743 RMS 0.000047638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192399 RMS 0.000038308 Search for a local minimum. Step number 18 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.15D-05 DEPred=-2.81D-06 R= 1.48D+01 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 9.2814D-02 2.5034D-01 Trust test= 1.48D+01 RLast= 8.34D-02 DXMaxT set to 9.28D-02 ITU= 1 -1 -1 1 1 -1 -1 1 1 0 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00031 0.00183 0.00557 0.01035 0.01346 Eigenvalues --- 0.01378 0.01559 0.01635 0.01977 0.02040 Eigenvalues --- 0.02091 0.02136 0.02144 0.02168 0.02189 Eigenvalues --- 0.02200 0.02211 0.02225 0.02238 0.02245 Eigenvalues --- 0.02265 0.02712 0.02727 0.05826 0.07077 Eigenvalues --- 0.07236 0.07541 0.07628 0.07845 0.07984 Eigenvalues --- 0.08499 0.15120 0.15820 0.15976 0.15986 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16035 Eigenvalues --- 0.16057 0.16091 0.16139 0.16324 0.16861 Eigenvalues --- 0.17524 0.18885 0.20705 0.21880 0.22020 Eigenvalues --- 0.22084 0.22930 0.23817 0.24746 0.24923 Eigenvalues --- 0.26124 0.27630 0.28253 0.30254 0.32741 Eigenvalues --- 0.33396 0.34327 0.34381 0.34587 0.34882 Eigenvalues --- 0.35034 0.35139 0.35433 0.35507 0.35524 Eigenvalues --- 0.35613 0.35632 0.35653 0.35682 0.35805 Eigenvalues --- 0.35858 0.36116 0.36471 0.36714 0.38407 Eigenvalues --- 0.39244 0.42013 0.42741 0.44769 0.45656 Eigenvalues --- 0.46119 0.47160 0.47957 0.49701 0.54395 Eigenvalues --- 0.56800 0.73046 0.91312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.20015616D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34397 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.65603 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00351228 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81563 -0.00006 -0.00010 0.00000 -0.00010 2.81553 R2 2.81619 0.00003 -0.00011 0.00000 -0.00011 2.81608 R3 2.08236 -0.00001 -0.00004 0.00000 -0.00004 2.08232 R4 2.81670 0.00002 0.00041 0.00000 0.00041 2.81711 R5 2.52998 -0.00006 -0.00002 0.00000 -0.00002 2.52996 R6 2.04724 -0.00001 -0.00005 0.00000 -0.00005 2.04719 R7 2.74460 0.00003 -0.00003 0.00000 -0.00003 2.74457 R8 2.03865 -0.00001 -0.00008 0.00000 -0.00008 2.03857 R9 2.74494 0.00010 -0.00009 0.00000 -0.00009 2.74485 R10 2.48361 -0.00000 -0.00002 0.00000 -0.00002 2.48358 R11 2.52998 -0.00001 0.00001 0.00000 0.00001 2.52999 R12 2.03858 0.00002 0.00002 0.00000 0.00002 2.03860 R13 2.04720 -0.00000 -0.00004 0.00000 -0.00004 2.04716 R14 2.78337 -0.00003 -0.00012 0.00000 -0.00012 2.78325 R15 2.78520 0.00002 -0.00003 0.00000 -0.00003 2.78518 R16 2.06187 0.00001 0.00001 0.00000 0.00001 2.06188 R17 2.04971 -0.00001 -0.00007 0.00000 -0.00007 2.04964 R18 2.05331 -0.00002 -0.00003 0.00000 -0.00003 2.05328 R19 2.05066 -0.00008 0.00005 0.00000 0.00005 2.05072 R20 2.05241 -0.00001 -0.00023 0.00000 -0.00023 2.05219 R21 2.06182 -0.00000 -0.00007 0.00000 -0.00007 2.06175 R22 2.34501 -0.00012 -0.00006 0.00000 -0.00006 2.34495 R23 2.69304 0.00011 -0.00003 0.00000 -0.00003 2.69301 R24 2.64575 -0.00001 0.00011 0.00000 0.00011 2.64586 R25 2.63651 -0.00002 0.00003 0.00000 0.00003 2.63654 R26 2.61823 0.00002 -0.00001 0.00000 -0.00001 2.61822 R27 2.04349 -0.00000 -0.00002 0.00000 -0.00002 2.04347 R28 2.64062 -0.00000 0.00003 0.00000 0.00003 2.64065 R29 2.04692 0.00000 0.00001 0.00000 0.00001 2.04693 R30 2.62842 0.00000 -0.00001 0.00000 -0.00001 2.62841 R31 2.04706 0.00000 0.00001 0.00000 0.00001 2.04707 R32 2.62751 0.00002 0.00002 0.00000 0.00002 2.62753 R33 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R34 2.04651 0.00001 0.00001 0.00000 0.00001 2.04652 A1 1.97804 0.00002 0.00020 0.00000 0.00020 1.97824 A2 1.88612 -0.00000 -0.00001 0.00000 -0.00001 1.88611 A3 1.91282 -0.00001 -0.00025 0.00000 -0.00025 1.91257 A4 1.88284 -0.00001 0.00023 0.00000 0.00023 1.88307 A5 1.91416 0.00002 0.00010 0.00000 0.00010 1.91426 A6 1.88742 -0.00002 -0.00029 0.00000 -0.00029 1.88713 A7 2.15119 0.00001 0.00000 0.00000 0.00000 2.15119 A8 2.03985 -0.00001 0.00008 0.00000 0.00008 2.03993 A9 2.09209 0.00000 -0.00008 0.00000 -0.00008 2.09200 A10 2.11118 0.00004 -0.00014 0.00000 -0.00014 2.11105 A11 2.08408 -0.00002 -0.00025 0.00000 -0.00025 2.08383 A12 2.08711 -0.00002 0.00038 0.00000 0.00038 2.08749 A13 2.05981 -0.00005 0.00015 0.00000 0.00015 2.05996 A14 2.11291 -0.00010 0.00040 0.00000 0.00040 2.11332 A15 2.11042 0.00015 -0.00055 0.00000 -0.00055 2.10986 A16 2.11165 0.00000 0.00003 0.00000 0.00003 2.11169 A17 2.08688 0.00005 0.00006 0.00000 0.00006 2.08693 A18 2.08412 -0.00006 -0.00006 0.00000 -0.00006 2.08406 A19 2.15098 -0.00002 -0.00017 0.00000 -0.00017 2.15081 A20 2.03950 -0.00000 0.00024 0.00000 0.00024 2.03974 A21 2.09226 0.00002 -0.00007 0.00000 -0.00007 2.09219 A22 2.14501 -0.00006 0.00042 0.00000 0.00042 2.14543 A23 2.14063 0.00019 -0.00098 0.00000 -0.00098 2.13966 A24 1.99754 -0.00013 0.00056 0.00000 0.00056 1.99809 A25 1.92057 -0.00003 -0.00015 0.00000 -0.00015 1.92042 A26 1.93834 0.00001 0.00018 0.00000 0.00018 1.93852 A27 1.88231 -0.00003 0.00010 0.00000 0.00010 1.88241 A28 1.92335 0.00001 -0.00018 0.00000 -0.00018 1.92317 A29 1.90417 0.00004 0.00012 0.00000 0.00012 1.90429 A30 1.89415 -0.00000 -0.00005 0.00000 -0.00005 1.89411 A31 1.93683 0.00004 -0.00043 0.00000 -0.00043 1.93640 A32 1.88276 0.00001 0.00041 0.00000 0.00041 1.88317 A33 1.92153 -0.00004 0.00009 0.00000 0.00009 1.92162 A34 1.89393 -0.00001 0.00013 0.00000 0.00013 1.89405 A35 1.92371 -0.00001 -0.00006 0.00000 -0.00006 1.92365 A36 1.90415 0.00000 -0.00014 0.00000 -0.00014 1.90402 A37 1.96110 -0.00008 0.00003 0.00000 0.00003 1.96113 A38 2.02651 0.00002 0.00008 0.00000 0.00008 2.02659 A39 2.17393 0.00000 0.00008 0.00000 0.00008 2.17401 A40 2.00823 -0.00000 0.00009 0.00000 0.00009 2.00832 A41 2.10102 -0.00000 -0.00017 0.00000 -0.00017 2.10085 A42 2.08254 0.00001 0.00010 0.00000 0.00010 2.08263 A43 2.09066 0.00000 -0.00010 0.00000 -0.00010 2.09056 A44 2.10999 -0.00001 -0.00000 0.00000 -0.00000 2.10999 A45 2.10094 -0.00000 -0.00000 0.00000 -0.00000 2.10093 A46 2.09037 -0.00000 0.00005 0.00000 0.00005 2.09043 A47 2.09188 0.00001 -0.00005 0.00000 -0.00005 2.09183 A48 2.09784 -0.00001 -0.00003 0.00000 -0.00003 2.09781 A49 2.09117 0.00001 0.00001 0.00000 0.00001 2.09117 A50 2.09418 0.00000 0.00003 0.00000 0.00003 2.09421 A51 2.09039 0.00000 0.00001 0.00000 0.00001 2.09040 A52 2.09882 0.00000 -0.00004 0.00000 -0.00004 2.09877 A53 2.09398 -0.00000 0.00003 0.00000 0.00003 2.09401 A54 2.09365 0.00000 0.00010 0.00000 0.00010 2.09375 A55 2.07498 0.00000 -0.00010 0.00000 -0.00010 2.07488 A56 2.11455 -0.00001 0.00001 0.00000 0.00001 2.11455 D1 -0.09075 -0.00002 0.00060 0.00000 0.00060 -0.09015 D2 3.06220 0.00000 0.00093 0.00000 0.00093 3.06312 D3 1.99489 -0.00002 0.00101 0.00000 0.00101 1.99590 D4 -1.13535 0.00000 0.00133 0.00000 0.00133 -1.13402 D5 -2.23525 -0.00005 0.00052 0.00000 0.00052 -2.23473 D6 0.91770 -0.00003 0.00084 0.00000 0.00084 0.91854 D7 0.07454 0.00001 -0.00031 0.00000 -0.00031 0.07424 D8 -3.09951 0.00001 -0.00025 0.00000 -0.00025 -3.09976 D9 -2.01297 0.00001 -0.00057 0.00000 -0.00057 -2.01355 D10 1.09615 0.00001 -0.00051 0.00000 -0.00051 1.09564 D11 2.21830 0.00003 -0.00042 0.00000 -0.00042 2.21789 D12 -0.95575 0.00002 -0.00036 0.00000 -0.00036 -0.95611 D13 -2.05884 -0.00002 -0.00377 0.00000 -0.00377 -2.06261 D14 2.04244 -0.00005 -0.00392 0.00000 -0.00392 2.03853 D15 -0.00660 -0.00004 -0.00408 0.00000 -0.00408 -0.01069 D16 0.04966 0.00001 0.00044 0.00000 0.00044 0.05010 D17 -3.13546 0.00002 0.00032 0.00000 0.00032 -3.13514 D18 -3.10361 -0.00002 0.00011 0.00000 0.00011 -3.10350 D19 -0.00555 -0.00000 -0.00001 0.00000 -0.00001 -0.00556 D20 0.01445 0.00002 -0.00178 0.00000 -0.00178 0.01267 D21 -3.13698 0.00005 -0.00172 0.00000 -0.00172 -3.13870 D22 -3.08354 0.00000 -0.00164 0.00000 -0.00164 -3.08518 D23 0.04821 0.00003 -0.00158 0.00000 -0.00158 0.04664 D24 -0.03023 -0.00002 0.00207 0.00000 0.00207 -0.02816 D25 -3.13635 -0.00001 0.00108 0.00000 0.00108 -3.13527 D26 3.12118 -0.00005 0.00200 0.00000 0.00200 3.12319 D27 0.01507 -0.00004 0.00101 0.00000 0.00101 0.01608 D28 0.11803 0.00009 -0.00176 0.00000 -0.00176 0.11627 D29 -3.02323 0.00005 -0.00088 0.00000 -0.00088 -3.02410 D30 -3.03368 0.00012 -0.00169 0.00000 -0.00169 -3.03537 D31 0.10825 0.00008 -0.00081 0.00000 -0.00081 0.10744 D32 -0.01810 0.00001 -0.00103 0.00000 -0.00103 -0.01913 D33 -3.12629 0.00002 -0.00109 0.00000 -0.00109 -3.12738 D34 3.08807 0.00000 -0.00004 0.00000 -0.00004 3.08804 D35 -0.02012 0.00001 -0.00010 0.00000 -0.00010 -0.02022 D36 -1.56396 0.00001 0.00166 0.00000 0.00166 -1.56230 D37 0.57052 0.00001 0.00144 0.00000 0.00144 0.57197 D38 2.64390 -0.00000 0.00155 0.00000 0.00155 2.64545 D39 1.57732 0.00005 0.00084 0.00000 0.00084 1.57817 D40 -2.57138 0.00004 0.00062 0.00000 0.00062 -2.57075 D41 -0.49800 0.00003 0.00073 0.00000 0.00073 -0.49727 D42 0.64531 -0.00000 0.00747 0.00000 0.00747 0.65277 D43 2.71781 0.00002 0.00763 0.00000 0.00763 2.72544 D44 -1.48926 0.00001 0.00776 0.00000 0.00776 -1.48150 D45 -2.49598 -0.00004 0.00828 0.00000 0.00828 -2.48770 D46 -0.42348 -0.00002 0.00845 0.00000 0.00845 -0.41503 D47 1.65263 -0.00003 0.00858 0.00000 0.00858 1.66121 D48 -3.14131 -0.00006 0.00005 0.00000 0.00005 -3.14127 D49 -0.00570 -0.00003 0.00744 0.00000 0.00744 0.00174 D50 3.13669 -0.00004 0.00664 0.00000 0.00664 -3.13986 D51 -3.14108 -0.00001 -0.00032 0.00000 -0.00032 -3.14140 D52 0.00021 -0.00001 0.00005 0.00000 0.00005 0.00026 D53 -0.00031 0.00000 0.00051 0.00000 0.00051 0.00020 D54 3.14097 -0.00000 0.00089 0.00000 0.00089 -3.14132 D55 3.14146 0.00001 -0.00012 0.00000 -0.00012 3.14134 D56 -0.00029 0.00000 0.00003 0.00000 0.00003 -0.00025 D57 0.00062 -0.00000 -0.00088 0.00000 -0.00088 -0.00026 D58 -3.14113 -0.00001 -0.00073 0.00000 -0.00073 3.14133 D59 -0.00015 -0.00000 0.00013 0.00000 0.00013 -0.00002 D60 3.14126 -0.00000 0.00030 0.00000 0.00030 3.14156 D61 -3.14142 0.00000 -0.00025 0.00000 -0.00025 3.14151 D62 -0.00002 0.00000 -0.00008 0.00000 -0.00008 -0.00010 D63 0.00030 -0.00000 -0.00040 0.00000 -0.00040 -0.00010 D64 3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14153 D65 -3.14110 -0.00000 -0.00058 0.00000 -0.00058 3.14150 D66 0.00016 0.00000 -0.00021 0.00000 -0.00021 -0.00004 D67 0.00001 0.00000 0.00004 0.00000 0.00004 0.00004 D68 3.14143 0.00001 0.00031 0.00000 0.00031 -3.14145 D69 -3.14126 -0.00000 -0.00033 0.00000 -0.00033 3.14159 D70 0.00016 0.00000 -0.00006 0.00000 -0.00006 0.00010 D71 -0.00046 -0.00000 0.00060 0.00000 0.00060 0.00014 D72 3.14129 0.00000 0.00045 0.00000 0.00045 -3.14145 D73 3.14130 -0.00000 0.00033 0.00000 0.00033 -3.14156 D74 -0.00014 0.00000 0.00017 0.00000 0.00017 0.00004 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.015786 0.001800 NO RMS Displacement 0.003513 0.001200 NO Predicted change in Energy=-2.204330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299060 0.034679 -0.362882 2 6 0 0.099592 -0.086241 1.108657 3 6 0 1.108631 -0.088485 1.988553 4 6 0 2.481743 0.091713 1.550996 5 6 0 2.725717 0.290374 0.132967 6 6 0 1.718270 0.274997 -0.748641 7 1 0 1.922384 0.411975 -1.803695 8 1 0 3.736673 0.420889 -0.220161 9 7 0 3.474531 0.086721 2.412168 10 6 0 3.296302 -0.238887 3.837458 11 1 0 3.070138 0.666820 4.402299 12 1 0 2.508709 -0.971927 3.974427 13 1 0 4.228582 -0.661716 4.201680 14 6 0 4.860413 0.409157 2.027974 15 1 0 4.883383 1.204326 1.289853 16 1 0 5.382861 0.748847 2.917352 17 1 0 5.358434 -0.480436 1.639449 18 1 0 0.893105 -0.185588 3.041097 19 1 0 -0.920938 -0.186709 1.457968 20 1 0 -0.023524 -0.909660 -0.830195 21 7 0 -0.558455 1.131970 -0.894822 22 7 0 -1.391595 0.723041 -1.718515 23 6 0 -2.254919 1.708359 -2.279468 24 6 0 -2.215052 3.071838 -1.963718 25 6 0 -3.108186 3.936471 -2.575552 26 6 0 -4.039604 3.453487 -3.498502 27 6 0 -4.077205 2.098598 -3.810677 28 6 0 -3.184131 1.224574 -3.200929 29 1 0 -3.193557 0.165601 -3.427447 30 1 0 -4.798477 1.723397 -4.525820 31 1 0 -4.733734 4.137563 -3.971446 32 1 0 -3.083740 4.992692 -2.336606 33 1 0 -1.490757 3.436522 -1.248359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489912 0.000000 3 C 2.489944 1.338798 0.000000 4 C 2.903495 2.429397 1.452364 0.000000 5 C 2.489962 2.826719 2.490321 1.452513 0.000000 6 C 1.490208 2.490014 2.827722 2.429982 1.338812 7 H 2.203061 3.471684 3.910729 3.416051 2.100188 8 H 3.462183 3.905291 3.470516 2.195496 1.078780 9 N 4.217490 3.622053 2.409902 1.314257 2.407686 10 C 5.167316 4.205782 2.868270 2.449635 3.785359 11 H 5.548462 4.498813 3.200651 2.967640 4.299714 12 H 4.970720 3.847196 2.585418 2.646711 4.049360 13 H 6.063113 5.191003 3.867896 3.262703 4.440665 14 C 5.163561 4.874010 3.784847 2.446702 2.856937 15 H 5.011549 4.958130 4.050715 2.659696 2.613277 16 H 6.092208 5.646386 4.453406 3.273414 3.876005 17 H 5.465522 5.300240 4.282093 2.934370 3.129670 18 H 3.462439 2.091376 1.078763 2.195693 3.470191 19 H 2.202930 1.083325 2.100076 3.415320 3.909133 20 H 1.101916 2.110053 3.146656 3.598497 3.150569 21 N 1.490751 2.435364 3.547188 4.038188 3.542657 22 N 2.273741 3.297193 4.544454 5.107937 4.535134 23 C 3.605178 4.499300 5.723471 6.302536 5.712902 24 C 4.255322 4.977001 6.054334 6.579836 6.045149 25 C 5.632869 6.328148 7.403572 7.940898 7.393546 26 C 6.351721 7.133620 8.316109 8.906566 8.304361 27 C 5.941275 6.813150 8.081293 8.706028 8.068565 28 C 4.647900 5.574370 6.861680 7.481062 6.849371 29 H 4.648341 5.611105 6.921448 7.549794 6.908685 30 H 6.794608 7.682006 8.978524 9.622457 8.965007 31 H 7.428621 8.185904 9.354908 9.946325 9.342938 32 H 6.318292 6.913683 7.880440 8.373031 7.871491 33 H 3.944623 4.527096 5.446108 5.899567 5.439206 6 7 8 9 10 6 C 0.000000 7 H 1.083312 0.000000 8 H 2.091537 2.408175 0.000000 9 N 3.620858 4.504270 2.666372 0.000000 10 C 4.877148 5.842421 4.134429 1.472834 0.000000 11 H 5.339781 6.316380 4.676739 2.112030 1.091100 12 H 4.948433 5.970399 4.587200 2.119954 1.084625 13 H 5.628923 6.521955 4.578939 2.081131 1.086549 14 C 4.195313 4.828427 2.513372 1.473851 2.478031 15 H 3.877764 4.354926 2.051550 2.119787 3.330463 16 H 5.205119 5.863162 3.558296 2.082149 2.485145 17 H 4.418647 4.945510 2.626907 2.113729 3.023571 18 H 3.905785 4.988839 4.369153 2.670855 2.532269 19 H 3.470981 4.368220 4.987848 4.506152 4.842500 20 H 2.108058 2.545777 4.035044 4.872584 5.766989 21 N 2.437057 2.738431 4.405557 5.319183 6.255628 22 N 3.288261 3.329636 5.351215 6.414564 7.332839 23 C 4.492681 4.399640 6.465099 7.580748 8.486731 24 C 4.976922 4.921266 6.744669 7.773715 8.659652 25 C 6.327612 6.190676 8.047315 9.112085 9.978867 26 C 7.128649 6.904236 8.967422 10.135746 11.012059 27 C 6.803610 6.547346 8.761462 9.990003 10.877795 28 C 5.563177 5.356218 7.578154 8.782900 9.678668 29 H 5.595893 5.373093 7.640678 8.864013 9.749909 30 H 7.670263 7.368837 9.648006 10.920487 11.803407 31 H 8.181335 7.929884 9.981664 11.159546 12.025547 32 H 6.916471 6.806485 8.479314 9.467329 10.305019 33 H 4.532418 4.594107 6.121868 7.019595 7.892408 11 12 13 14 15 11 H 0.000000 12 H 1.784312 0.000000 13 H 1.774048 1.762339 0.000000 14 C 2.984777 3.350610 2.504192 0.000000 15 H 3.641990 4.193101 3.519888 1.085193 0.000000 16 H 2.749633 3.512723 2.229697 1.085972 1.762297 17 H 3.766409 3.716803 2.806146 1.091033 1.785025 18 H 2.705355 2.024750 3.563574 4.137593 4.573953 19 H 5.032523 4.325692 5.854156 5.839861 5.971045 20 H 6.279732 5.431434 6.592545 5.810443 5.748154 21 N 6.437589 6.127273 7.218543 6.199139 5.864439 22 N 7.574602 7.105975 8.279653 7.295362 6.975476 23 C 8.607383 8.305859 9.468807 8.418428 7.996840 24 C 8.616468 8.598112 9.668091 8.549016 8.028767 25 C 9.876878 9.926939 10.995561 9.855606 9.288226 26 C 10.988021 10.877011 12.024583 10.909637 10.373368 27 C 10.981234 10.649424 11.866057 10.808565 10.349264 28 C 9.860834 9.419064 10.644483 9.629175 9.233218 29 H 10.039424 9.412627 10.675963 9.730744 9.411102 30 H 11.947501 11.528831 12.780681 11.746216 11.306189 31 H 11.961024 11.903646 13.044393 11.913929 11.347867 32 H 10.099319 10.328665 11.322171 10.157161 9.538237 33 H 7.771934 7.918816 8.899962 7.761228 7.214907 16 17 18 19 20 16 H 0.000000 17 H 1.773350 0.000000 18 H 4.587635 4.689426 0.000000 19 H 6.537809 6.288857 2.407706 0.000000 20 H 6.784080 5.937073 4.043685 2.561972 0.000000 21 N 7.069561 6.635658 4.397095 2.721384 2.111535 22 N 8.208848 7.634603 5.357179 3.337545 2.307909 23 C 9.287802 8.838092 6.465717 4.397637 3.732765 24 C 9.324667 9.108191 6.731986 4.899060 4.684015 25 C 10.603340 10.438340 8.034205 6.168788 6.003865 26 C 11.715848 11.410407 8.963305 6.895193 6.502754 27 C 11.686789 11.197614 8.767457 6.553111 5.862186 28 C 10.538170 9.965526 7.587838 5.368340 4.490520 29 H 10.684175 9.961292 7.659387 5.399648 4.236864 30 H 12.649514 12.084298 9.659014 7.381702 6.587170 31 H 12.699781 12.436234 9.976308 7.919298 7.584722 32 H 10.830403 10.818246 8.458698 6.775153 6.817034 33 H 8.474867 8.401989 6.099337 4.558146 4.606184 21 22 23 24 25 21 N 0.000000 22 N 1.240893 0.000000 23 C 2.264389 1.425078 0.000000 24 C 2.765852 2.501010 1.400130 0.000000 25 C 4.146228 3.742636 2.404208 1.385503 0.000000 26 C 4.928183 4.199481 2.777880 2.414582 1.397373 27 C 4.670994 3.671757 2.411973 2.797511 2.417087 28 C 3.495837 2.379552 1.395196 2.425322 2.784106 29 H 3.780453 2.545242 2.139860 3.397969 3.866843 30 H 5.613530 4.526424 3.393525 3.880302 3.399754 31 H 5.994344 5.282476 3.861133 3.392713 2.152061 32 H 4.833320 4.634146 3.387780 2.140875 1.083188 33 H 2.511003 2.755695 2.152597 1.081358 2.151154 26 27 28 29 30 26 C 0.000000 27 C 1.390895 0.000000 28 C 2.405917 1.390429 0.000000 29 H 3.395738 2.159671 1.082970 0.000000 30 H 2.150461 1.082792 2.147155 2.491770 0.000000 31 H 1.083261 2.148082 3.388285 4.294714 2.477846 32 H 2.152401 3.396415 3.867279 4.950031 4.292001 33 H 3.400007 3.878817 3.401875 4.283325 4.961608 31 32 33 31 H 0.000000 32 H 2.475162 0.000000 33 H 4.292267 2.478617 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442286 -0.632952 -0.669393 2 6 0 1.209096 -1.340679 0.394073 3 6 0 2.491452 -1.076583 0.673712 4 6 0 3.204802 -0.018729 -0.020147 5 6 0 2.481089 0.754174 -1.014459 6 6 0 1.203939 0.478303 -1.306352 7 1 0 0.685472 1.057920 -2.060540 8 1 0 2.988359 1.542021 -1.549008 9 7 0 4.464574 0.240580 0.250042 10 6 0 5.278127 -0.593356 1.151110 11 1 0 5.188182 -0.232751 2.176962 12 1 0 4.980821 -1.634818 1.092998 13 1 0 6.314526 -0.512071 0.835107 14 6 0 5.178746 1.394342 -0.325312 15 1 0 4.526327 2.258651 -0.395772 16 1 0 6.005024 1.638806 0.335624 17 1 0 5.573017 1.138298 -1.309865 18 1 0 2.988473 -1.631756 1.453765 19 1 0 0.683784 -2.109992 0.947063 20 1 0 0.191277 -1.364681 -1.454113 21 7 0 -0.831608 -0.107202 -0.100957 22 7 0 -1.831109 -0.601018 -0.645896 23 6 0 -3.094691 -0.152838 -0.162841 24 6 0 -3.265826 0.787229 0.860560 25 6 0 -4.547654 1.145284 1.245702 26 6 0 -5.658925 0.574509 0.619649 27 6 0 -5.486412 -0.359046 -0.396867 28 6 0 -4.203191 -0.723486 -0.789068 29 1 0 -4.042958 -1.447913 -1.577964 30 1 0 -6.346875 -0.801790 -0.882685 31 1 0 -6.657066 0.861006 0.928009 32 1 0 -4.688422 1.871826 2.036662 33 1 0 -2.399964 1.223685 1.339228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7192089 0.1569942 0.1564651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.4644219408 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.04D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999973 0.007315 -0.000027 -0.000027 Ang= 0.84 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18154800. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2457. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 2437 633. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2457. Iteration 1 A^-1*A deviation from orthogonality is 7.23D-15 for 1459 1433. Error on total polarization charges = 0.01661 SCF Done: E(RB3LYP) = -707.345189220 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000092650 0.000045590 0.000029838 2 6 0.000053211 0.000027296 -0.000010359 3 6 -0.000054335 0.000073522 -0.000044732 4 6 0.000057298 0.000019256 0.000148201 5 6 -0.000093684 -0.000050818 -0.000085447 6 6 0.000072910 -0.000055439 -0.000017880 7 1 -0.000034394 -0.000011822 -0.000018578 8 1 -0.000011078 0.000030847 -0.000040076 9 7 -0.000077787 0.000039082 -0.000068197 10 6 0.000036118 -0.000090853 0.000021330 11 1 -0.000029392 0.000004789 -0.000007832 12 1 -0.000010488 -0.000032089 -0.000012212 13 1 -0.000013445 -0.000004727 -0.000029491 14 6 0.000080067 0.000080716 0.000058768 15 1 0.000043756 -0.000037904 0.000023024 16 1 0.000011699 0.000008123 0.000007197 17 1 0.000002479 -0.000029880 -0.000012153 18 1 0.000038979 0.000014254 0.000038754 19 1 -0.000016019 -0.000000636 -0.000010247 20 1 0.000031199 -0.000000773 0.000013700 21 7 -0.000078163 -0.000016299 -0.000074224 22 7 0.000133959 -0.000093395 0.000123381 23 6 -0.000111851 0.000153002 -0.000079663 24 6 0.000033014 -0.000063722 0.000012291 25 6 -0.000028832 0.000003572 -0.000014725 26 6 0.000006153 0.000007311 0.000015714 27 6 -0.000000958 0.000011339 -0.000008616 28 6 0.000052147 -0.000022403 0.000034134 29 1 -0.000012009 -0.000004086 -0.000005453 30 1 0.000003929 -0.000008157 0.000000262 31 1 0.000002257 -0.000002760 -0.000001894 32 1 0.000011033 -0.000002551 0.000005938 33 1 -0.000005122 0.000009615 0.000009243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153002 RMS 0.000049521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298800 RMS 0.000052987 Search for a local minimum. Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.35D-07 DEPred=-2.20D-06 R= 2.43D-01 Trust test= 2.43D-01 RLast= 2.42D-02 DXMaxT set to 9.28D-02 ITU= 0 1 -1 -1 1 1 -1 -1 1 1 0 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00022 0.00163 0.00387 0.01036 0.01270 Eigenvalues --- 0.01385 0.01595 0.01621 0.01987 0.02039 Eigenvalues --- 0.02064 0.02121 0.02161 0.02181 0.02196 Eigenvalues --- 0.02203 0.02208 0.02228 0.02241 0.02247 Eigenvalues --- 0.02274 0.02716 0.03119 0.05817 0.06883 Eigenvalues --- 0.07219 0.07480 0.07523 0.07849 0.07952 Eigenvalues --- 0.08454 0.14990 0.15423 0.15975 0.15982 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16026 Eigenvalues --- 0.16035 0.16115 0.16164 0.16465 0.16856 Eigenvalues --- 0.17238 0.18679 0.21162 0.21899 0.21963 Eigenvalues --- 0.22035 0.23066 0.23791 0.24756 0.24971 Eigenvalues --- 0.26457 0.28043 0.30332 0.32471 0.32822 Eigenvalues --- 0.33141 0.34290 0.34447 0.34496 0.34968 Eigenvalues --- 0.35011 0.35152 0.35437 0.35514 0.35543 Eigenvalues --- 0.35617 0.35631 0.35650 0.35681 0.35800 Eigenvalues --- 0.35808 0.35990 0.36767 0.37895 0.38486 Eigenvalues --- 0.39107 0.41987 0.42598 0.43286 0.45676 Eigenvalues --- 0.46133 0.47145 0.48193 0.50262 0.55564 Eigenvalues --- 0.57036 0.78841 0.91276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.09311794D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35763 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.64237 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00118334 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81553 -0.00004 -0.00003 0.00000 -0.00003 2.81549 R2 2.81608 0.00001 -0.00004 0.00000 -0.00004 2.81605 R3 2.08232 -0.00001 -0.00001 0.00000 -0.00001 2.08231 R4 2.81711 -0.00004 0.00014 0.00000 0.00014 2.81725 R5 2.52996 -0.00001 -0.00001 0.00000 -0.00001 2.52995 R6 2.04719 0.00001 -0.00002 0.00000 -0.00002 2.04717 R7 2.74457 0.00000 -0.00001 0.00000 -0.00001 2.74456 R8 2.03857 0.00003 -0.00003 0.00000 -0.00003 2.03854 R9 2.74485 0.00013 -0.00003 0.00000 -0.00003 2.74482 R10 2.48358 0.00002 -0.00001 0.00000 -0.00001 2.48358 R11 2.52999 0.00000 0.00000 0.00000 0.00000 2.52999 R12 2.03860 0.00001 0.00001 0.00000 0.00001 2.03860 R13 2.04716 0.00001 -0.00001 0.00000 -0.00001 2.04715 R14 2.78325 0.00001 -0.00004 0.00000 -0.00004 2.78321 R15 2.78518 0.00011 -0.00001 0.00000 -0.00001 2.78517 R16 2.06188 0.00001 0.00000 0.00000 0.00000 2.06189 R17 2.04964 0.00003 -0.00002 0.00000 -0.00002 2.04962 R18 2.05328 -0.00002 -0.00001 0.00000 -0.00001 2.05327 R19 2.05072 -0.00004 0.00002 0.00000 0.00002 2.05074 R20 2.05219 0.00002 -0.00008 0.00000 -0.00008 2.05211 R21 2.06175 0.00003 -0.00002 0.00000 -0.00002 2.06173 R22 2.34495 -0.00010 -0.00002 0.00000 -0.00002 2.34493 R23 2.69301 0.00009 -0.00001 0.00000 -0.00001 2.69300 R24 2.64586 -0.00005 0.00004 0.00000 0.00004 2.64590 R25 2.63654 -0.00004 0.00001 0.00000 0.00001 2.63655 R26 2.61822 0.00001 -0.00000 0.00000 -0.00000 2.61822 R27 2.04347 0.00001 -0.00001 0.00000 -0.00001 2.04346 R28 2.64065 -0.00001 0.00001 0.00000 0.00001 2.64066 R29 2.04693 -0.00000 0.00000 0.00000 0.00000 2.04693 R30 2.62841 0.00000 -0.00000 0.00000 -0.00000 2.62841 R31 2.04707 -0.00000 0.00000 0.00000 0.00000 2.04707 R32 2.62753 -0.00000 0.00001 0.00000 0.00001 2.62754 R33 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R34 2.04652 0.00001 0.00000 0.00000 0.00000 2.04652 A1 1.97824 -0.00001 0.00007 0.00000 0.00007 1.97830 A2 1.88611 0.00001 -0.00000 0.00000 -0.00000 1.88611 A3 1.91257 0.00002 -0.00008 0.00000 -0.00008 1.91248 A4 1.88307 -0.00003 0.00008 0.00000 0.00008 1.88315 A5 1.91426 0.00002 0.00003 0.00000 0.00003 1.91429 A6 1.88713 -0.00002 -0.00010 0.00000 -0.00010 1.88703 A7 2.15119 0.00001 0.00000 0.00000 0.00000 2.15119 A8 2.03993 -0.00002 0.00003 0.00000 0.00003 2.03996 A9 2.09200 0.00001 -0.00003 0.00000 -0.00003 2.09198 A10 2.11105 0.00005 -0.00005 0.00000 -0.00005 2.11100 A11 2.08383 0.00002 -0.00008 0.00000 -0.00008 2.08375 A12 2.08749 -0.00007 0.00013 0.00000 0.00013 2.08762 A13 2.05996 -0.00007 0.00005 0.00000 0.00005 2.06001 A14 2.11332 -0.00019 0.00014 0.00000 0.00014 2.11345 A15 2.10986 0.00026 -0.00019 0.00000 -0.00019 2.10968 A16 2.11169 0.00001 0.00001 0.00000 0.00001 2.11170 A17 2.08693 0.00004 0.00002 0.00000 0.00002 2.08695 A18 2.08406 -0.00005 -0.00002 0.00000 -0.00002 2.08404 A19 2.15081 0.00001 -0.00006 0.00000 -0.00006 2.15075 A20 2.03974 -0.00004 0.00008 0.00000 0.00008 2.03982 A21 2.09219 0.00003 -0.00002 0.00000 -0.00002 2.09217 A22 2.14543 -0.00022 0.00014 0.00000 0.00014 2.14557 A23 2.13966 0.00030 -0.00033 0.00000 -0.00033 2.13933 A24 1.99809 -0.00008 0.00019 0.00000 0.00019 1.99828 A25 1.92042 0.00001 -0.00005 0.00000 -0.00005 1.92036 A26 1.93852 -0.00002 0.00006 0.00000 0.00006 1.93858 A27 1.88241 -0.00002 0.00003 0.00000 0.00003 1.88244 A28 1.92317 0.00001 -0.00006 0.00000 -0.00006 1.92310 A29 1.90429 0.00003 0.00004 0.00000 0.00004 1.90433 A30 1.89411 0.00000 -0.00002 0.00000 -0.00002 1.89409 A31 1.93640 0.00007 -0.00014 0.00000 -0.00014 1.93625 A32 1.88317 -0.00000 0.00014 0.00000 0.00014 1.88331 A33 1.92162 -0.00003 0.00003 0.00000 0.00003 1.92165 A34 1.89405 -0.00002 0.00004 0.00000 0.00004 1.89410 A35 1.92365 -0.00002 -0.00002 0.00000 -0.00002 1.92363 A36 1.90402 0.00000 -0.00005 0.00000 -0.00005 1.90397 A37 1.96113 -0.00016 0.00001 0.00000 0.00001 1.96114 A38 2.02659 0.00002 0.00003 0.00000 0.00003 2.02662 A39 2.17401 -0.00000 0.00003 0.00000 0.00003 2.17404 A40 2.00832 -0.00004 0.00003 0.00000 0.00003 2.00835 A41 2.10085 0.00004 -0.00006 0.00000 -0.00006 2.10079 A42 2.08263 -0.00002 0.00003 0.00000 0.00003 2.08267 A43 2.09056 0.00002 -0.00003 0.00000 -0.00003 2.09053 A44 2.10999 -0.00000 -0.00000 0.00000 -0.00000 2.10999 A45 2.10093 -0.00000 -0.00000 0.00000 -0.00000 2.10093 A46 2.09043 -0.00001 0.00002 0.00000 0.00002 2.09044 A47 2.09183 0.00001 -0.00002 0.00000 -0.00002 2.09181 A48 2.09781 -0.00000 -0.00001 0.00000 -0.00001 2.09779 A49 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A50 2.09421 -0.00000 0.00001 0.00000 0.00001 2.09422 A51 2.09040 -0.00000 0.00000 0.00000 0.00000 2.09041 A52 2.09877 0.00001 -0.00002 0.00000 -0.00002 2.09876 A53 2.09401 -0.00001 0.00001 0.00000 0.00001 2.09402 A54 2.09375 -0.00001 0.00003 0.00000 0.00003 2.09378 A55 2.07488 0.00002 -0.00003 0.00000 -0.00003 2.07485 A56 2.11455 -0.00000 0.00000 0.00000 0.00000 2.11456 D1 -0.09015 -0.00001 0.00020 0.00000 0.00020 -0.08994 D2 3.06312 0.00001 0.00031 0.00000 0.00031 3.06344 D3 1.99590 -0.00004 0.00034 0.00000 0.00034 1.99624 D4 -1.13402 -0.00002 0.00045 0.00000 0.00045 -1.13357 D5 -2.23473 -0.00006 0.00017 0.00000 0.00017 -2.23455 D6 0.91854 -0.00003 0.00028 0.00000 0.00028 0.91883 D7 0.07424 0.00000 -0.00010 0.00000 -0.00010 0.07413 D8 -3.09976 -0.00001 -0.00008 0.00000 -0.00008 -3.09985 D9 -2.01355 0.00002 -0.00019 0.00000 -0.00019 -2.01374 D10 1.09564 0.00000 -0.00017 0.00000 -0.00017 1.09547 D11 2.21789 0.00005 -0.00014 0.00000 -0.00014 2.21774 D12 -0.95611 0.00004 -0.00012 0.00000 -0.00012 -0.95623 D13 -2.06261 -0.00003 -0.00127 0.00000 -0.00127 -2.06388 D14 2.03853 -0.00005 -0.00132 0.00000 -0.00132 2.03721 D15 -0.01069 -0.00002 -0.00138 0.00000 -0.00138 -0.01206 D16 0.05010 -0.00001 0.00015 0.00000 0.00015 0.05025 D17 -3.13514 0.00003 0.00011 0.00000 0.00011 -3.13504 D18 -3.10350 -0.00003 0.00004 0.00000 0.00004 -3.10347 D19 -0.00556 -0.00000 -0.00000 0.00000 -0.00000 -0.00557 D20 0.01267 0.00003 -0.00060 0.00000 -0.00060 0.01207 D21 -3.13870 0.00008 -0.00058 0.00000 -0.00058 -3.13927 D22 -3.08518 -0.00000 -0.00055 0.00000 -0.00055 -3.08573 D23 0.04664 0.00004 -0.00053 0.00000 -0.00053 0.04611 D24 -0.02816 -0.00004 0.00070 0.00000 0.00070 -0.02746 D25 -3.13527 -0.00001 0.00036 0.00000 0.00036 -3.13490 D26 3.12319 -0.00009 0.00067 0.00000 0.00067 3.12386 D27 0.01608 -0.00005 0.00034 0.00000 0.00034 0.01642 D28 0.11627 0.00009 -0.00059 0.00000 -0.00059 0.11568 D29 -3.02410 0.00004 -0.00029 0.00000 -0.00029 -3.02440 D30 -3.03537 0.00013 -0.00057 0.00000 -0.00057 -3.03594 D31 0.10744 0.00009 -0.00027 0.00000 -0.00027 0.10717 D32 -0.01913 0.00003 -0.00035 0.00000 -0.00035 -0.01947 D33 -3.12738 0.00004 -0.00037 0.00000 -0.00037 -3.12775 D34 3.08804 -0.00001 -0.00001 0.00000 -0.00001 3.08803 D35 -0.02022 0.00000 -0.00003 0.00000 -0.00003 -0.02025 D36 -1.56230 0.00000 0.00056 0.00000 0.00056 -1.56174 D37 0.57197 -0.00000 0.00049 0.00000 0.00049 0.57245 D38 2.64545 -0.00003 0.00052 0.00000 0.00052 2.64597 D39 1.57817 0.00004 0.00028 0.00000 0.00028 1.57845 D40 -2.57075 0.00004 0.00021 0.00000 0.00021 -2.57054 D41 -0.49727 0.00001 0.00025 0.00000 0.00025 -0.49702 D42 0.65277 0.00001 0.00252 0.00000 0.00252 0.65529 D43 2.72544 0.00003 0.00257 0.00000 0.00257 2.72801 D44 -1.48150 0.00001 0.00261 0.00000 0.00261 -1.47889 D45 -2.48770 -0.00002 0.00279 0.00000 0.00279 -2.48491 D46 -0.41503 -0.00001 0.00284 0.00000 0.00284 -0.41219 D47 1.66121 -0.00003 0.00289 0.00000 0.00289 1.66410 D48 -3.14127 -0.00002 0.00002 0.00000 0.00002 -3.14125 D49 0.00174 -0.00006 0.00251 0.00000 0.00251 0.00425 D50 -3.13986 -0.00006 0.00224 0.00000 0.00224 -3.13762 D51 -3.14140 0.00000 -0.00011 0.00000 -0.00011 -3.14151 D52 0.00026 -0.00001 0.00002 0.00000 0.00002 0.00028 D53 0.00020 0.00000 0.00017 0.00000 0.00017 0.00037 D54 -3.14132 -0.00000 0.00030 0.00000 0.00030 -3.14102 D55 3.14134 0.00001 -0.00004 0.00000 -0.00004 3.14130 D56 -0.00025 0.00000 0.00001 0.00000 0.00001 -0.00024 D57 -0.00026 0.00000 -0.00030 0.00000 -0.00030 -0.00056 D58 3.14133 -0.00000 -0.00025 0.00000 -0.00025 3.14109 D59 -0.00002 -0.00001 0.00004 0.00000 0.00004 0.00003 D60 3.14156 -0.00000 0.00010 0.00000 0.00010 -3.14152 D61 3.14151 0.00000 -0.00009 0.00000 -0.00009 3.14142 D62 -0.00010 0.00000 -0.00003 0.00000 -0.00003 -0.00013 D63 -0.00010 0.00000 -0.00014 0.00000 -0.00014 -0.00024 D64 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14152 D65 3.14150 -0.00000 -0.00019 0.00000 -0.00019 3.14131 D66 -0.00004 0.00000 -0.00007 0.00000 -0.00007 -0.00011 D67 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D68 -3.14145 0.00000 0.00010 0.00000 0.00010 -3.14134 D69 3.14159 0.00000 -0.00011 0.00000 -0.00011 3.14148 D70 0.00010 0.00000 -0.00002 0.00000 -0.00002 0.00008 D71 0.00014 -0.00001 0.00020 0.00000 0.00020 0.00034 D72 -3.14145 -0.00000 0.00015 0.00000 0.00015 -3.14130 D73 -3.14156 -0.00001 0.00011 0.00000 0.00011 -3.14145 D74 0.00004 0.00000 0.00006 0.00000 0.00006 0.00009 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005307 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-9.296514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298952 0.033976 -0.362845 2 6 0 0.099413 -0.087684 1.108605 3 6 0 1.108378 -0.089931 1.988580 4 6 0 2.481411 0.091186 1.551177 5 6 0 2.725478 0.290003 0.133202 6 6 0 1.718097 0.274745 -0.748487 7 1 0 1.922280 0.412184 -1.803461 8 1 0 3.736429 0.420856 -0.219826 9 7 0 3.474222 0.086872 2.412320 10 6 0 3.296334 -0.238115 3.837773 11 1 0 3.069414 0.667733 4.402088 12 1 0 2.509348 -0.971697 3.975239 13 1 0 4.228962 -0.659980 4.202206 14 6 0 4.859788 0.409968 2.027561 15 1 0 4.882022 1.206688 1.291076 16 1 0 5.383188 0.747704 2.917074 17 1 0 5.357361 -0.478811 1.636640 18 1 0 0.892724 -0.187696 3.041023 19 1 0 -0.921081 -0.188811 1.457803 20 1 0 -0.023554 -0.910145 -0.830637 21 7 0 -0.558850 1.131409 -0.894235 22 7 0 -1.390928 0.722973 -1.719228 23 6 0 -2.254387 1.708394 -2.279775 24 6 0 -2.213890 3.071973 -1.964449 25 6 0 -3.107149 3.936734 -2.575917 26 6 0 -4.039384 3.453796 -3.498073 27 6 0 -4.077557 2.098851 -3.809925 28 6 0 -3.184259 1.224727 -3.200641 29 1 0 -3.194030 0.165727 -3.427026 30 1 0 -4.799398 1.723705 -4.524523 31 1 0 -4.733616 4.137969 -3.970730 32 1 0 -3.082145 4.993031 -2.337358 33 1 0 -1.488918 3.436629 -1.249767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489893 0.000000 3 C 2.489924 1.338795 0.000000 4 C 2.903425 2.429357 1.452359 0.000000 5 C 2.489908 2.826708 2.490340 1.452498 0.000000 6 C 1.490189 2.490037 2.827771 2.429979 1.338815 7 H 2.203091 3.471720 3.910771 3.416030 2.100171 8 H 3.462136 3.905282 3.470535 2.195496 1.078783 9 N 4.217426 3.622082 2.409986 1.314253 2.407543 10 C 5.167546 4.206102 2.868558 2.449707 3.785319 11 H 5.548125 4.498732 3.200740 2.967465 4.299344 12 H 4.971539 3.847967 2.585931 2.646994 4.049673 13 H 6.063517 5.191441 3.868222 3.262843 4.440690 14 C 5.163006 4.873736 3.784772 2.446475 2.856268 15 H 5.011511 4.958028 4.050695 2.659874 2.613746 16 H 6.092350 5.646832 4.453957 3.273683 3.875933 17 H 5.463369 5.298851 4.281232 2.933137 3.127013 18 H 3.462372 2.091311 1.078749 2.195755 3.470246 19 H 2.202924 1.083316 2.100049 3.415270 3.909121 20 H 1.101909 2.110029 3.146745 3.598687 3.150637 21 N 1.490825 2.435337 3.547103 4.037980 3.542655 22 N 2.273804 3.297714 4.544797 5.107809 4.534728 23 C 3.605252 4.499710 5.723724 6.302328 5.712561 24 C 4.255460 4.977797 6.054877 6.579557 6.044572 25 C 5.633004 6.328798 7.404008 7.940601 7.393072 26 C 6.351849 7.133947 8.316298 8.906337 8.304162 27 C 5.941372 6.813219 8.081296 8.705871 8.068548 28 C 4.647981 5.574453 6.861710 7.480942 6.849321 29 H 4.648386 5.610966 6.921334 7.549748 6.908781 30 H 6.794698 7.681902 8.978396 9.622340 8.965136 31 H 7.428751 8.186206 9.355074 9.946080 9.342761 32 H 6.318445 6.914523 7.881035 8.372690 7.870871 33 H 3.944764 4.528300 5.446968 5.899219 5.438289 6 7 8 9 10 6 C 0.000000 7 H 1.083305 0.000000 8 H 2.091530 2.408136 0.000000 9 N 3.620770 4.504128 2.666175 0.000000 10 C 4.877258 5.842469 4.134252 1.472813 0.000000 11 H 5.339375 6.315858 4.676317 2.111976 1.091103 12 H 4.949069 5.971026 4.587319 2.119968 1.084613 13 H 5.629167 6.522143 4.578773 2.081132 1.086543 14 C 4.194633 4.827597 2.512528 1.473847 2.478158 15 H 3.877984 4.355167 2.052496 2.119688 3.329794 16 H 5.205086 5.862927 3.557918 2.082217 2.484851 17 H 4.415985 4.942465 2.623602 2.113739 3.025021 18 H 3.905826 4.988874 4.369225 2.671102 2.532725 19 H 3.471004 4.368265 4.987839 4.506195 4.842858 20 H 2.108094 2.545822 4.035112 4.872909 5.767784 21 N 2.437130 2.738609 4.405580 5.318837 6.255393 22 N 3.287747 3.328818 5.350633 6.414359 7.333101 23 C 4.492307 4.399043 6.464598 7.580373 8.486684 24 C 4.976301 4.920193 6.743770 7.773130 8.659390 25 C 6.327137 6.189854 8.046560 9.111443 9.978446 26 C 7.128477 6.903952 8.967101 10.135245 11.011703 27 C 6.803629 6.547426 8.761442 9.989683 10.877636 28 C 5.563148 5.356218 7.578086 8.782677 9.678701 29 H 5.596021 5.373391 7.640844 8.863959 9.750140 30 H 7.670442 7.369207 9.648222 10.920247 11.803288 31 H 8.181195 7.929658 9.981377 11.159002 12.025096 32 H 6.915855 6.805400 8.478306 9.466561 10.304471 33 H 4.531417 4.592398 6.120451 7.018868 7.892113 11 12 13 14 15 11 H 0.000000 12 H 1.784266 0.000000 13 H 1.774071 1.762315 0.000000 14 C 2.985006 3.350674 2.504359 0.000000 15 H 3.640661 4.192812 3.519320 1.085203 0.000000 16 H 2.750493 3.512123 2.228312 1.085932 1.762300 17 H 3.767886 3.717951 2.808600 1.091020 1.785012 18 H 2.705963 2.025065 3.563970 4.137862 4.573961 19 H 5.032547 4.326457 5.854630 5.839658 5.970865 20 H 6.279932 5.432846 6.593631 5.810251 5.748680 21 N 6.436639 6.127696 7.218444 6.198306 5.863817 22 N 7.574180 7.107109 8.280042 7.294371 6.974655 23 C 8.606575 8.306699 9.468849 8.417276 7.995688 24 C 8.615478 8.598845 9.667753 8.547475 8.026812 25 C 9.875669 9.927505 10.995056 9.854043 9.286207 26 C 10.986796 10.877557 12.024267 10.908381 10.371930 27 C 10.980184 10.650087 11.866071 10.807622 10.348441 28 C 9.860028 9.419909 10.644722 9.628323 9.232591 29 H 10.038813 9.413595 10.676506 9.730168 9.410989 30 H 11.946450 11.529480 12.780807 11.745449 11.305680 31 H 11.959678 11.904101 13.043964 11.912635 11.346344 32 H 10.098020 10.329164 11.321427 10.155357 9.535717 33 H 7.771013 7.919606 8.899459 7.759357 7.212310 16 17 18 19 20 16 H 0.000000 17 H 1.773278 0.000000 18 H 4.588529 4.689352 0.000000 19 H 6.538374 6.287680 2.407586 0.000000 20 H 6.784294 5.935297 4.043667 2.561803 0.000000 21 N 7.069733 6.633226 4.396971 2.721447 2.111523 22 N 8.208809 7.631877 5.357646 3.338508 2.307895 23 C 9.287773 8.835207 6.466093 4.398476 3.732743 24 C 9.324542 9.104931 6.732848 4.900600 4.684055 25 C 10.603239 10.435066 8.034918 6.170083 6.003899 26 C 11.715883 11.407432 8.963589 6.895876 6.502776 27 C 11.686908 11.194959 8.767410 6.553297 5.862180 28 C 10.538270 9.962962 7.587825 5.368535 4.490507 29 H 10.684333 9.959039 7.659120 5.399403 4.236822 30 H 12.649704 12.081837 9.658736 7.381551 6.587158 31 H 12.699821 12.433225 9.976560 7.919939 7.584743 32 H 10.830222 10.814757 8.459698 6.776794 6.817087 33 H 8.474593 8.398426 6.100724 4.560394 4.606236 21 22 23 24 25 21 N 0.000000 22 N 1.240882 0.000000 23 C 2.264394 1.425072 0.000000 24 C 2.765919 2.501040 1.400149 0.000000 25 C 4.146291 3.742672 2.404247 1.385502 0.000000 26 C 4.928242 4.199524 2.777929 2.414585 1.397378 27 C 4.671027 3.671788 2.412004 2.797499 2.417082 28 C 3.495853 2.379575 1.395202 2.425305 2.784100 29 H 3.780443 2.545246 2.139845 3.397951 3.866838 30 H 5.613560 4.526457 3.393554 3.880291 3.399746 31 H 5.994406 5.282521 3.861184 3.392717 2.152067 32 H 4.833399 4.634188 3.387822 2.140886 1.083189 33 H 2.511069 2.755708 2.152592 1.081355 2.151150 26 27 28 29 30 26 C 0.000000 27 C 1.390894 0.000000 28 C 2.405921 1.390432 0.000000 29 H 3.395743 2.159676 1.082971 0.000000 30 H 2.150450 1.082792 2.147165 2.491787 0.000000 31 H 1.083262 2.148087 3.388293 4.294723 2.477839 32 H 2.152397 3.396407 3.867273 4.950026 4.291986 33 H 3.400007 3.878803 3.401852 4.283301 4.961594 31 32 33 31 H 0.000000 32 H 2.475155 0.000000 33 H 4.292270 2.478631 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442382 -0.636521 -0.666791 2 6 0 1.209360 -1.339892 0.399416 3 6 0 2.491702 -1.074521 0.677890 4 6 0 3.204751 -0.019226 -0.020149 5 6 0 2.481031 0.749224 -1.017879 6 6 0 1.203856 0.472105 -1.308485 7 1 0 0.685306 1.048590 -2.065004 8 1 0 2.988206 1.534854 -1.555775 9 7 0 4.464323 0.241918 0.249187 10 6 0 5.278116 -0.587230 1.154411 11 1 0 5.187256 -0.222067 2.178572 12 1 0 4.981768 -1.629200 1.100910 13 1 0 6.314614 -0.506491 0.838611 14 6 0 5.177657 1.393579 -0.331379 15 1 0 4.525179 2.257724 -0.403424 16 1 0 6.005292 1.640126 0.327015 17 1 0 5.569915 1.134220 -1.315855 18 1 0 2.988805 -1.626621 1.460050 19 1 0 0.684250 -2.107127 0.955458 20 1 0 0.191101 -1.371483 -1.448386 21 7 0 -0.831450 -0.108475 -0.100155 22 7 0 -1.831065 -0.603427 -0.643827 23 6 0 -3.094546 -0.153237 -0.162397 24 6 0 -3.265515 0.792077 0.856213 25 6 0 -4.547262 1.151733 1.240127 26 6 0 -5.658668 0.577342 0.617619 27 6 0 -5.486350 -0.361330 -0.394204 28 6 0 -4.203203 -0.727291 -0.785239 29 1 0 -4.043123 -1.455579 -1.570603 30 1 0 -6.346918 -0.806804 -0.877335 31 1 0 -6.656748 0.865119 0.924988 32 1 0 -4.687884 1.882388 2.027316 33 1 0 -2.399554 1.231358 1.332105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7186058 0.1570126 0.1564737 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.4722603130 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.04D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002305 -0.000009 -0.000009 Ang= 0.26 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18125292. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 5.49D-15 for 1297 493. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-14 for 1456 1430. Error on total polarization charges = 0.01661 SCF Done: E(RB3LYP) = -707.345189284 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000126977 0.000076923 0.000008857 2 6 0.000061545 0.000011435 -0.000013757 3 6 -0.000051593 0.000086048 -0.000046760 4 6 0.000057132 0.000001406 0.000160703 5 6 -0.000104970 -0.000034201 -0.000100997 6 6 0.000075703 -0.000065337 -0.000003889 7 1 -0.000041584 -0.000017066 -0.000024155 8 1 -0.000013054 0.000028409 -0.000035014 9 7 -0.000076451 0.000035919 -0.000071355 10 6 0.000024864 -0.000078132 0.000026834 11 1 -0.000022617 0.000002031 -0.000002891 12 1 -0.000024465 -0.000037539 -0.000017668 13 1 -0.000016703 -0.000007198 -0.000027255 14 6 0.000093332 0.000074805 0.000053189 15 1 0.000050553 -0.000026544 0.000018243 16 1 0.000016068 0.000014604 0.000019294 17 1 0.000007632 -0.000035777 -0.000018282 18 1 0.000051692 0.000014374 0.000053444 19 1 -0.000023245 -0.000001293 -0.000011740 20 1 0.000042875 -0.000003481 0.000008978 21 7 -0.000057691 -0.000014732 -0.000071211 22 7 0.000116228 -0.000108027 0.000132986 23 6 -0.000114387 0.000180293 -0.000097602 24 6 0.000037657 -0.000076618 0.000018359 25 6 -0.000032389 0.000001030 -0.000017242 26 6 0.000010114 0.000007363 0.000016817 27 6 0.000000806 0.000012282 -0.000006995 28 6 0.000058220 -0.000031145 0.000035969 29 1 -0.000014912 -0.000004140 -0.000005892 30 1 0.000004739 -0.000010472 0.000001128 31 1 0.000002857 -0.000003710 -0.000001526 32 1 0.000012540 -0.000004007 0.000007915 33 1 -0.000003518 0.000012494 0.000011517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180293 RMS 0.000053446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339136 RMS 0.000059893 Search for a local minimum. Step number 20 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.44D-08 DEPred=-9.30D-07 R= 6.92D-02 Trust test= 6.92D-02 RLast= 8.16D-03 DXMaxT set to 5.00D-02 ITU= -1 0 1 -1 -1 1 1 -1 -1 1 1 0 0 1 -1 1 -1 1 1 0 Eigenvalues --- 0.00030 0.00176 0.00320 0.00980 0.01040 Eigenvalues --- 0.01410 0.01589 0.01627 0.01985 0.02025 Eigenvalues --- 0.02050 0.02115 0.02159 0.02168 0.02189 Eigenvalues --- 0.02197 0.02207 0.02226 0.02241 0.02248 Eigenvalues --- 0.02279 0.02672 0.03154 0.05694 0.06830 Eigenvalues --- 0.07280 0.07448 0.07563 0.07792 0.07970 Eigenvalues --- 0.08435 0.14494 0.15344 0.15966 0.15979 Eigenvalues --- 0.15989 0.15999 0.16001 0.16001 0.16006 Eigenvalues --- 0.16033 0.16096 0.16139 0.16458 0.16791 Eigenvalues --- 0.17264 0.18207 0.21098 0.21878 0.21913 Eigenvalues --- 0.22030 0.23053 0.23707 0.24708 0.24954 Eigenvalues --- 0.26220 0.28226 0.30202 0.32220 0.32730 Eigenvalues --- 0.33211 0.34417 0.34434 0.34510 0.34927 Eigenvalues --- 0.35003 0.35149 0.35465 0.35534 0.35540 Eigenvalues --- 0.35616 0.35630 0.35646 0.35677 0.35808 Eigenvalues --- 0.35817 0.36025 0.36742 0.37565 0.38491 Eigenvalues --- 0.38959 0.41959 0.42637 0.44151 0.45602 Eigenvalues --- 0.46185 0.47152 0.48328 0.49090 0.54724 Eigenvalues --- 0.57305 0.71835 0.91097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.16781445D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41134 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.58866 0.00000 Iteration 1 RMS(Cart)= 0.00038785 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81549 -0.00004 -0.00001 0.00000 -0.00001 2.81548 R2 2.81605 0.00001 -0.00001 0.00000 -0.00001 2.81604 R3 2.08231 -0.00001 -0.00000 0.00000 -0.00000 2.08230 R4 2.81725 -0.00006 0.00005 0.00000 0.00005 2.81730 R5 2.52995 -0.00000 -0.00000 0.00000 -0.00000 2.52995 R6 2.04717 0.00002 -0.00001 0.00000 -0.00001 2.04717 R7 2.74456 -0.00001 -0.00000 0.00000 -0.00000 2.74456 R8 2.03854 0.00004 -0.00001 0.00000 -0.00001 2.03853 R9 2.74482 0.00014 -0.00001 0.00000 -0.00001 2.74481 R10 2.48358 0.00003 -0.00000 0.00000 -0.00000 2.48358 R11 2.52999 0.00001 0.00000 0.00000 0.00000 2.52999 R12 2.03860 0.00000 0.00000 0.00000 0.00000 2.03861 R13 2.04715 0.00001 -0.00000 0.00000 -0.00000 2.04714 R14 2.78321 0.00001 -0.00001 0.00000 -0.00001 2.78320 R15 2.78517 0.00014 -0.00000 0.00000 -0.00000 2.78516 R16 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 R17 2.04962 0.00004 -0.00001 0.00000 -0.00001 2.04962 R18 2.05327 -0.00002 -0.00000 0.00000 -0.00000 2.05327 R19 2.05074 -0.00003 0.00001 0.00000 0.00001 2.05074 R20 2.05211 0.00003 -0.00002 0.00000 -0.00002 2.05209 R21 2.06173 0.00004 -0.00001 0.00000 -0.00001 2.06172 R22 2.34493 -0.00010 -0.00001 0.00000 -0.00001 2.34492 R23 2.69300 0.00009 -0.00000 0.00000 -0.00000 2.69299 R24 2.64590 -0.00006 0.00001 0.00000 0.00001 2.64591 R25 2.63655 -0.00005 0.00000 0.00000 0.00000 2.63655 R26 2.61822 0.00001 -0.00000 0.00000 -0.00000 2.61822 R27 2.04346 0.00001 -0.00000 0.00000 -0.00000 2.04346 R28 2.64066 -0.00001 0.00000 0.00000 0.00000 2.64066 R29 2.04693 -0.00000 0.00000 0.00000 0.00000 2.04693 R30 2.62841 0.00001 -0.00000 0.00000 -0.00000 2.62841 R31 2.04707 -0.00000 0.00000 0.00000 0.00000 2.04707 R32 2.62754 -0.00001 0.00000 0.00000 0.00000 2.62754 R33 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R34 2.04652 0.00001 0.00000 0.00000 0.00000 2.04652 A1 1.97830 -0.00001 0.00002 0.00000 0.00002 1.97832 A2 1.88611 0.00001 -0.00000 0.00000 -0.00000 1.88611 A3 1.91248 0.00003 -0.00003 0.00000 -0.00003 1.91246 A4 1.88315 -0.00003 0.00003 0.00000 0.00003 1.88317 A5 1.91429 0.00003 0.00001 0.00000 0.00001 1.91430 A6 1.88703 -0.00002 -0.00003 0.00000 -0.00003 1.88700 A7 2.15119 0.00001 0.00000 0.00000 0.00000 2.15119 A8 2.03996 -0.00003 0.00001 0.00000 0.00001 2.03996 A9 2.09198 0.00001 -0.00001 0.00000 -0.00001 2.09197 A10 2.11100 0.00005 -0.00002 0.00000 -0.00002 2.11098 A11 2.08375 0.00004 -0.00003 0.00000 -0.00003 2.08372 A12 2.08762 -0.00009 0.00004 0.00000 0.00004 2.08766 A13 2.06001 -0.00008 0.00002 0.00000 0.00002 2.06003 A14 2.11345 -0.00022 0.00004 0.00000 0.00004 2.11350 A15 2.10968 0.00030 -0.00006 0.00000 -0.00006 2.10962 A16 2.11170 0.00001 0.00000 0.00000 0.00000 2.11170 A17 2.08695 0.00004 0.00001 0.00000 0.00001 2.08696 A18 2.08404 -0.00004 -0.00001 0.00000 -0.00001 2.08403 A19 2.15075 0.00002 -0.00002 0.00000 -0.00002 2.15073 A20 2.03982 -0.00005 0.00003 0.00000 0.00003 2.03984 A21 2.09217 0.00004 -0.00001 0.00000 -0.00001 2.09216 A22 2.14557 -0.00027 0.00005 0.00000 0.00005 2.14562 A23 2.13933 0.00034 -0.00011 0.00000 -0.00011 2.13922 A24 1.99828 -0.00007 0.00006 0.00000 0.00006 1.99834 A25 1.92036 0.00002 -0.00002 0.00000 -0.00002 1.92035 A26 1.93858 -0.00004 0.00002 0.00000 0.00002 1.93860 A27 1.88244 -0.00002 0.00001 0.00000 0.00001 1.88245 A28 1.92310 0.00001 -0.00002 0.00000 -0.00002 1.92308 A29 1.90433 0.00002 0.00001 0.00000 0.00001 1.90434 A30 1.89409 0.00001 -0.00001 0.00000 -0.00001 1.89409 A31 1.93625 0.00008 -0.00005 0.00000 -0.00005 1.93620 A32 1.88331 -0.00001 0.00005 0.00000 0.00005 1.88336 A33 1.92165 -0.00003 0.00001 0.00000 0.00001 1.92166 A34 1.89410 -0.00003 0.00001 0.00000 0.00001 1.89411 A35 1.92363 -0.00002 -0.00001 0.00000 -0.00001 1.92363 A36 1.90397 0.00001 -0.00002 0.00000 -0.00002 1.90395 A37 1.96114 -0.00018 0.00000 0.00000 0.00000 1.96115 A38 2.02662 0.00002 0.00001 0.00000 0.00001 2.02663 A39 2.17404 -0.00001 0.00001 0.00000 0.00001 2.17405 A40 2.00835 -0.00005 0.00001 0.00000 0.00001 2.00836 A41 2.10079 0.00005 -0.00002 0.00000 -0.00002 2.10077 A42 2.08267 -0.00002 0.00001 0.00000 0.00001 2.08268 A43 2.09053 0.00002 -0.00001 0.00000 -0.00001 2.09052 A44 2.10999 0.00000 -0.00000 0.00000 -0.00000 2.10999 A45 2.10093 -0.00000 -0.00000 0.00000 -0.00000 2.10093 A46 2.09044 -0.00001 0.00001 0.00000 0.00001 2.09045 A47 2.09181 0.00002 -0.00001 0.00000 -0.00001 2.09181 A48 2.09779 -0.00000 -0.00000 0.00000 -0.00000 2.09779 A49 2.09117 0.00000 0.00000 0.00000 0.00000 2.09118 A50 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09422 A51 2.09041 -0.00001 0.00000 0.00000 0.00000 2.09041 A52 2.09876 0.00002 -0.00000 0.00000 -0.00000 2.09875 A53 2.09402 -0.00001 0.00000 0.00000 0.00000 2.09403 A54 2.09378 -0.00002 0.00001 0.00000 0.00001 2.09379 A55 2.07485 0.00002 -0.00001 0.00000 -0.00001 2.07484 A56 2.11456 -0.00000 0.00000 0.00000 0.00000 2.11456 D1 -0.08994 -0.00001 0.00007 0.00000 0.00007 -0.08988 D2 3.06344 0.00002 0.00010 0.00000 0.00010 3.06354 D3 1.99624 -0.00005 0.00011 0.00000 0.00011 1.99635 D4 -1.13357 -0.00002 0.00015 0.00000 0.00015 -1.13342 D5 -2.23455 -0.00006 0.00006 0.00000 0.00006 -2.23450 D6 0.91883 -0.00003 0.00009 0.00000 0.00009 0.91892 D7 0.07413 -0.00000 -0.00003 0.00000 -0.00003 0.07410 D8 -3.09985 -0.00001 -0.00003 0.00000 -0.00003 -3.09987 D9 -2.01374 0.00002 -0.00006 0.00000 -0.00006 -2.01380 D10 1.09547 0.00001 -0.00006 0.00000 -0.00006 1.09541 D11 2.21774 0.00005 -0.00005 0.00000 -0.00005 2.21770 D12 -0.95623 0.00004 -0.00004 0.00000 -0.00004 -0.95627 D13 -2.06388 -0.00003 -0.00042 0.00000 -0.00042 -2.06429 D14 2.03721 -0.00005 -0.00043 0.00000 -0.00043 2.03678 D15 -0.01206 -0.00001 -0.00045 0.00000 -0.00045 -0.01251 D16 0.05025 -0.00001 0.00005 0.00000 0.00005 0.05030 D17 -3.13504 0.00003 0.00004 0.00000 0.00004 -3.13500 D18 -3.10347 -0.00004 0.00001 0.00000 0.00001 -3.10345 D19 -0.00557 -0.00000 -0.00000 0.00000 -0.00000 -0.00557 D20 0.01207 0.00004 -0.00020 0.00000 -0.00020 0.01187 D21 -3.13927 0.00009 -0.00019 0.00000 -0.00019 -3.13946 D22 -3.08573 -0.00000 -0.00018 0.00000 -0.00018 -3.08591 D23 0.04611 0.00005 -0.00017 0.00000 -0.00017 0.04593 D24 -0.02746 -0.00005 0.00023 0.00000 0.00023 -0.02723 D25 -3.13490 -0.00001 0.00012 0.00000 0.00012 -3.13478 D26 3.12386 -0.00009 0.00022 0.00000 0.00022 3.12408 D27 0.01642 -0.00005 0.00011 0.00000 0.00011 0.01653 D28 0.11568 0.00008 -0.00019 0.00000 -0.00019 0.11549 D29 -3.02440 0.00004 -0.00010 0.00000 -0.00010 -3.02449 D30 -3.03594 0.00013 -0.00019 0.00000 -0.00019 -3.03613 D31 0.10717 0.00009 -0.00009 0.00000 -0.00009 0.10708 D32 -0.01947 0.00003 -0.00011 0.00000 -0.00011 -0.01959 D33 -3.12775 0.00004 -0.00012 0.00000 -0.00012 -3.12787 D34 3.08803 -0.00001 -0.00000 0.00000 -0.00000 3.08802 D35 -0.02025 0.00000 -0.00001 0.00000 -0.00001 -0.02026 D36 -1.56174 -0.00000 0.00018 0.00000 0.00018 -1.56155 D37 0.57245 -0.00001 0.00016 0.00000 0.00016 0.57261 D38 2.64597 -0.00003 0.00017 0.00000 0.00017 2.64614 D39 1.57845 0.00004 0.00009 0.00000 0.00009 1.57854 D40 -2.57054 0.00003 0.00007 0.00000 0.00007 -2.57048 D41 -0.49702 0.00001 0.00008 0.00000 0.00008 -0.49694 D42 0.65529 0.00002 0.00082 0.00000 0.00082 0.65611 D43 2.72801 0.00003 0.00084 0.00000 0.00084 2.72885 D44 -1.47889 0.00001 0.00086 0.00000 0.00086 -1.47803 D45 -2.48491 -0.00002 0.00091 0.00000 0.00091 -2.48399 D46 -0.41219 -0.00001 0.00093 0.00000 0.00093 -0.41126 D47 1.66410 -0.00003 0.00095 0.00000 0.00095 1.66505 D48 -3.14125 -0.00001 0.00000 0.00000 0.00000 -3.14125 D49 0.00425 -0.00006 0.00082 0.00000 0.00082 0.00507 D50 -3.13762 -0.00006 0.00073 0.00000 0.00073 -3.13689 D51 -3.14151 0.00000 -0.00004 0.00000 -0.00004 -3.14155 D52 0.00028 -0.00001 0.00001 0.00000 0.00001 0.00028 D53 0.00037 0.00000 0.00006 0.00000 0.00006 0.00043 D54 -3.14102 -0.00001 0.00010 0.00000 0.00010 -3.14093 D55 3.14130 0.00000 -0.00001 0.00000 -0.00001 3.14128 D56 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D57 -0.00056 0.00000 -0.00010 0.00000 -0.00010 -0.00066 D58 3.14109 0.00000 -0.00008 0.00000 -0.00008 3.14100 D59 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00004 D60 -3.14152 -0.00000 0.00003 0.00000 0.00003 -3.14149 D61 3.14142 0.00000 -0.00003 0.00000 -0.00003 3.14139 D62 -0.00013 0.00000 -0.00001 0.00000 -0.00001 -0.00014 D63 -0.00024 0.00000 -0.00004 0.00000 -0.00004 -0.00028 D64 3.14152 0.00000 -0.00000 0.00000 -0.00000 3.14152 D65 3.14131 0.00000 -0.00006 0.00000 -0.00006 3.14125 D66 -0.00011 0.00000 -0.00002 0.00000 -0.00002 -0.00014 D67 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D68 -3.14134 0.00000 0.00003 0.00000 0.00003 -3.14131 D69 3.14148 0.00000 -0.00004 0.00000 -0.00004 3.14144 D70 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00008 D71 0.00034 -0.00001 0.00007 0.00000 0.00007 0.00041 D72 -3.14130 -0.00000 0.00005 0.00000 0.00005 -3.14125 D73 -3.14145 -0.00000 0.00004 0.00000 0.00004 -3.14141 D74 0.00009 -0.00000 0.00002 0.00000 0.00002 0.00011 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001738 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-3.282843D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4899 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4902 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1019 -DE/DX = 0.0 ! ! R4 R(1,21) 1.4908 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3388 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0833 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4524 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0787 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4525 -DE/DX = 0.0001 ! ! R10 R(4,9) 1.3143 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3388 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0788 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0833 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4728 -DE/DX = 0.0 ! ! R15 R(9,14) 1.4738 -DE/DX = 0.0001 ! ! R16 R(10,11) 1.0911 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0846 -DE/DX = 0.0 ! ! R18 R(10,13) 1.0865 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0852 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R21 R(14,17) 1.091 -DE/DX = 0.0 ! ! R22 R(21,22) 1.2409 -DE/DX = -0.0001 ! ! R23 R(22,23) 1.4251 -DE/DX = 0.0001 ! ! R24 R(23,24) 1.4001 -DE/DX = -0.0001 ! ! R25 R(23,28) 1.3952 -DE/DX = 0.0 ! ! R26 R(24,25) 1.3855 -DE/DX = 0.0 ! ! R27 R(24,33) 1.0814 -DE/DX = 0.0 ! ! R28 R(25,26) 1.3974 -DE/DX = 0.0 ! ! R29 R(25,32) 1.0832 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3909 -DE/DX = 0.0 ! ! R31 R(26,31) 1.0833 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3904 -DE/DX = 0.0 ! ! R33 R(27,30) 1.0828 -DE/DX = 0.0 ! ! R34 R(28,29) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3484 -DE/DX = 0.0 ! ! A2 A(2,1,20) 108.0659 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.5772 -DE/DX = 0.0 ! ! A4 A(6,1,20) 107.8964 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.6807 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.119 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.2543 -DE/DX = 0.0 ! ! A8 A(1,2,19) 116.8808 -DE/DX = 0.0 ! ! A9 A(3,2,19) 119.8614 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9514 -DE/DX = 0.0001 ! ! A11 A(2,3,18) 119.39 -DE/DX = 0.0 ! ! A12 A(4,3,18) 119.6116 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 118.03 -DE/DX = -0.0001 ! ! A14 A(3,4,9) 121.092 -DE/DX = -0.0002 ! ! A15 A(5,4,9) 120.8755 -DE/DX = 0.0003 ! ! A16 A(4,5,6) 120.9916 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.5734 -DE/DX = 0.0 ! ! A18 A(6,5,8) 119.4064 -DE/DX = 0.0 ! ! A19 A(1,6,5) 123.2289 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.8729 -DE/DX = -0.0001 ! ! A21 A(5,6,7) 119.8724 -DE/DX = 0.0 ! ! A22 A(4,9,10) 122.9324 -DE/DX = -0.0003 ! ! A23 A(4,9,14) 122.5745 -DE/DX = 0.0003 ! ! A24 A(10,9,14) 114.493 -DE/DX = -0.0001 ! ! A25 A(9,10,11) 110.0288 -DE/DX = 0.0 ! ! A26 A(9,10,12) 111.0723 -DE/DX = 0.0 ! ! A27 A(9,10,13) 107.8558 -DE/DX = 0.0 ! ! A28 A(11,10,12) 110.1857 -DE/DX = 0.0 ! ! A29 A(11,10,13) 109.1101 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.5235 -DE/DX = 0.0 ! ! A31 A(9,14,15) 110.9391 -DE/DX = 0.0001 ! ! A32 A(9,14,16) 107.9058 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.1025 -DE/DX = 0.0 ! ! A34 A(15,14,16) 108.5238 -DE/DX = 0.0 ! ! A35 A(15,14,17) 110.2161 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.0894 -DE/DX = 0.0 ! ! A37 A(1,21,22) 112.3653 -DE/DX = -0.0002 ! ! A38 A(21,22,23) 116.1168 -DE/DX = 0.0 ! ! A39 A(22,23,24) 124.5634 -DE/DX = 0.0 ! ! A40 A(22,23,28) 115.07 -DE/DX = 0.0 ! ! A41 A(24,23,28) 120.3665 -DE/DX = 0.0001 ! ! A42 A(23,24,25) 119.328 -DE/DX = 0.0 ! ! A43 A(23,24,33) 119.7785 -DE/DX = 0.0 ! ! A44 A(25,24,33) 120.8935 -DE/DX = 0.0 ! ! A45 A(24,25,26) 120.3744 -DE/DX = 0.0 ! ! A46 A(24,25,32) 119.7736 -DE/DX = 0.0 ! ! A47 A(26,25,32) 119.852 -DE/DX = 0.0 ! ! A48 A(25,26,27) 120.1948 -DE/DX = 0.0 ! ! A49 A(25,26,31) 119.8155 -DE/DX = 0.0 ! ! A50 A(27,26,31) 119.9898 -DE/DX = 0.0 ! ! A51 A(26,27,28) 119.7715 -DE/DX = 0.0 ! ! A52 A(26,27,30) 120.2499 -DE/DX = 0.0 ! ! A53 A(28,27,30) 119.9786 -DE/DX = 0.0 ! ! A54 A(23,28,27) 119.9649 -DE/DX = 0.0 ! ! A55 A(23,28,29) 118.88 -DE/DX = 0.0 ! ! A56 A(27,28,29) 121.1551 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -5.1533 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 175.522 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 114.376 -DE/DX = -0.0001 ! ! D4 D(20,1,2,19) -64.9487 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -128.0305 -DE/DX = -0.0001 ! ! D6 D(21,1,2,19) 52.6448 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 4.2474 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -177.6081 -DE/DX = 0.0 ! ! D9 D(20,1,6,5) -115.3788 -DE/DX = 0.0 ! ! D10 D(20,1,6,7) 62.7656 -DE/DX = 0.0 ! ! D11 D(21,1,6,5) 127.0674 -DE/DX = 0.0001 ! ! D12 D(21,1,6,7) -54.7882 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) -118.2515 -DE/DX = 0.0 ! ! D14 D(6,1,21,22) 116.7235 -DE/DX = -0.0001 ! ! D15 D(20,1,21,22) -0.6912 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 2.8791 -DE/DX = 0.0 ! ! D17 D(1,2,3,18) -179.6243 -DE/DX = 0.0 ! ! D18 D(19,2,3,4) -177.8155 -DE/DX = 0.0 ! ! D19 D(19,2,3,18) -0.3189 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.6916 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -179.8672 -DE/DX = 0.0001 ! ! D22 D(18,3,4,5) -176.7995 -DE/DX = 0.0 ! ! D23 D(18,3,4,9) 2.6418 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -1.5734 -DE/DX = 0.0 ! ! D25 D(3,4,5,8) -179.6166 -DE/DX = 0.0 ! ! D26 D(9,4,5,6) 178.9841 -DE/DX = -0.0001 ! ! D27 D(9,4,5,8) 0.9408 -DE/DX = -0.0001 ! ! D28 D(3,4,9,10) 6.628 -DE/DX = 0.0001 ! ! D29 D(3,4,9,14) -173.2852 -DE/DX = 0.0 ! ! D30 D(5,4,9,10) -173.9467 -DE/DX = 0.0001 ! ! D31 D(5,4,9,14) 6.1402 -DE/DX = 0.0001 ! ! D32 D(4,5,6,1) -1.1157 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -179.2069 -DE/DX = 0.0 ! ! D34 D(8,5,6,1) 176.9308 -DE/DX = 0.0 ! ! D35 D(8,5,6,7) -1.1604 -DE/DX = 0.0 ! ! D36 D(4,9,10,11) -89.481 -DE/DX = 0.0 ! ! D37 D(4,9,10,12) 32.7991 -DE/DX = 0.0 ! ! D38 D(4,9,10,13) 151.6031 -DE/DX = 0.0 ! ! D39 D(14,9,10,11) 90.4386 -DE/DX = 0.0 ! ! D40 D(14,9,10,12) -147.2813 -DE/DX = 0.0 ! ! D41 D(14,9,10,13) -28.4773 -DE/DX = 0.0 ! ! D42 D(4,9,14,15) 37.5452 -DE/DX = 0.0 ! ! D43 D(4,9,14,16) 156.3032 -DE/DX = 0.0 ! ! D44 D(4,9,14,17) -84.734 -DE/DX = 0.0 ! ! D45 D(10,9,14,15) -142.3747 -DE/DX = 0.0 ! ! D46 D(10,9,14,16) -23.6167 -DE/DX = 0.0 ! ! D47 D(10,9,14,17) 95.3461 -DE/DX = 0.0 ! ! D48 D(1,21,22,23) -179.9804 -DE/DX = 0.0 ! ! D49 D(21,22,23,24) 0.2435 -DE/DX = -0.0001 ! ! D50 D(21,22,23,28) -179.7724 -DE/DX = -0.0001 ! ! D51 D(22,23,24,25) -179.9953 -DE/DX = 0.0 ! ! D52 D(22,23,24,33) 0.0159 -DE/DX = 0.0 ! ! D53 D(28,23,24,25) 0.0214 -DE/DX = 0.0 ! ! D54 D(28,23,24,33) -179.9674 -DE/DX = 0.0 ! ! D55 D(22,23,28,27) 179.9831 -DE/DX = 0.0 ! ! D56 D(22,23,28,29) -0.014 -DE/DX = 0.0 ! ! D57 D(24,23,28,27) -0.032 -DE/DX = 0.0 ! ! D58 D(24,23,28,29) 179.9709 -DE/DX = 0.0 ! ! D59 D(23,24,25,26) 0.0014 -DE/DX = 0.0 ! ! D60 D(23,24,25,32) -179.9961 -DE/DX = 0.0 ! ! D61 D(33,24,25,26) 179.9901 -DE/DX = 0.0 ! ! D62 D(33,24,25,32) -0.0074 -DE/DX = 0.0 ! ! D63 D(24,25,26,27) -0.0137 -DE/DX = 0.0 ! ! D64 D(24,25,26,31) 179.9959 -DE/DX = 0.0 ! ! D65 D(32,25,26,27) 179.9838 -DE/DX = 0.0 ! ! D66 D(32,25,26,31) -0.0066 -DE/DX = 0.0 ! ! D67 D(25,26,27,28) 0.0031 -DE/DX = 0.0 ! ! D68 D(25,26,27,30) -179.9857 -DE/DX = 0.0 ! ! D69 D(31,26,27,28) 179.9935 -DE/DX = 0.0 ! ! D70 D(31,26,27,30) 0.0047 -DE/DX = 0.0 ! ! D71 D(26,27,28,23) 0.0196 -DE/DX = 0.0 ! ! D72 D(26,27,28,29) -179.9834 -DE/DX = 0.0 ! ! D73 D(30,27,28,23) -179.9915 -DE/DX = 0.0 ! ! D74 D(30,27,28,29) 0.0054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298952 0.033976 -0.362845 2 6 0 0.099413 -0.087684 1.108605 3 6 0 1.108378 -0.089931 1.988580 4 6 0 2.481411 0.091186 1.551177 5 6 0 2.725478 0.290003 0.133202 6 6 0 1.718097 0.274745 -0.748487 7 1 0 1.922280 0.412184 -1.803461 8 1 0 3.736429 0.420856 -0.219826 9 7 0 3.474222 0.086872 2.412320 10 6 0 3.296334 -0.238115 3.837773 11 1 0 3.069414 0.667733 4.402088 12 1 0 2.509348 -0.971697 3.975239 13 1 0 4.228962 -0.659980 4.202206 14 6 0 4.859788 0.409968 2.027561 15 1 0 4.882022 1.206688 1.291076 16 1 0 5.383188 0.747704 2.917074 17 1 0 5.357361 -0.478811 1.636640 18 1 0 0.892724 -0.187696 3.041023 19 1 0 -0.921081 -0.188811 1.457803 20 1 0 -0.023554 -0.910145 -0.830637 21 7 0 -0.558850 1.131409 -0.894235 22 7 0 -1.390928 0.722973 -1.719228 23 6 0 -2.254387 1.708394 -2.279775 24 6 0 -2.213890 3.071973 -1.964449 25 6 0 -3.107149 3.936734 -2.575917 26 6 0 -4.039384 3.453796 -3.498073 27 6 0 -4.077557 2.098851 -3.809925 28 6 0 -3.184259 1.224727 -3.200641 29 1 0 -3.194030 0.165727 -3.427026 30 1 0 -4.799398 1.723705 -4.524523 31 1 0 -4.733616 4.137969 -3.970730 32 1 0 -3.082145 4.993031 -2.337358 33 1 0 -1.488918 3.436629 -1.249767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489893 0.000000 3 C 2.489924 1.338795 0.000000 4 C 2.903425 2.429357 1.452359 0.000000 5 C 2.489908 2.826708 2.490340 1.452498 0.000000 6 C 1.490189 2.490037 2.827771 2.429979 1.338815 7 H 2.203091 3.471720 3.910771 3.416030 2.100171 8 H 3.462136 3.905282 3.470535 2.195496 1.078783 9 N 4.217426 3.622082 2.409986 1.314253 2.407543 10 C 5.167546 4.206102 2.868558 2.449707 3.785319 11 H 5.548125 4.498732 3.200740 2.967465 4.299344 12 H 4.971539 3.847967 2.585931 2.646994 4.049673 13 H 6.063517 5.191441 3.868222 3.262843 4.440690 14 C 5.163006 4.873736 3.784772 2.446475 2.856268 15 H 5.011511 4.958028 4.050695 2.659874 2.613746 16 H 6.092350 5.646832 4.453957 3.273683 3.875933 17 H 5.463369 5.298851 4.281232 2.933137 3.127013 18 H 3.462372 2.091311 1.078749 2.195755 3.470246 19 H 2.202924 1.083316 2.100049 3.415270 3.909121 20 H 1.101909 2.110029 3.146745 3.598687 3.150637 21 N 1.490825 2.435337 3.547103 4.037980 3.542655 22 N 2.273804 3.297714 4.544797 5.107809 4.534728 23 C 3.605252 4.499710 5.723724 6.302328 5.712561 24 C 4.255460 4.977797 6.054877 6.579557 6.044572 25 C 5.633004 6.328798 7.404008 7.940601 7.393072 26 C 6.351849 7.133947 8.316298 8.906337 8.304162 27 C 5.941372 6.813219 8.081296 8.705871 8.068548 28 C 4.647981 5.574453 6.861710 7.480942 6.849321 29 H 4.648386 5.610966 6.921334 7.549748 6.908781 30 H 6.794698 7.681902 8.978396 9.622340 8.965136 31 H 7.428751 8.186206 9.355074 9.946080 9.342761 32 H 6.318445 6.914523 7.881035 8.372690 7.870871 33 H 3.944764 4.528300 5.446968 5.899219 5.438289 6 7 8 9 10 6 C 0.000000 7 H 1.083305 0.000000 8 H 2.091530 2.408136 0.000000 9 N 3.620770 4.504128 2.666175 0.000000 10 C 4.877258 5.842469 4.134252 1.472813 0.000000 11 H 5.339375 6.315858 4.676317 2.111976 1.091103 12 H 4.949069 5.971026 4.587319 2.119968 1.084613 13 H 5.629167 6.522143 4.578773 2.081132 1.086543 14 C 4.194633 4.827597 2.512528 1.473847 2.478158 15 H 3.877984 4.355167 2.052496 2.119688 3.329794 16 H 5.205086 5.862927 3.557918 2.082217 2.484851 17 H 4.415985 4.942465 2.623602 2.113739 3.025021 18 H 3.905826 4.988874 4.369225 2.671102 2.532725 19 H 3.471004 4.368265 4.987839 4.506195 4.842858 20 H 2.108094 2.545822 4.035112 4.872909 5.767784 21 N 2.437130 2.738609 4.405580 5.318837 6.255393 22 N 3.287747 3.328818 5.350633 6.414359 7.333101 23 C 4.492307 4.399043 6.464598 7.580373 8.486684 24 C 4.976301 4.920193 6.743770 7.773130 8.659390 25 C 6.327137 6.189854 8.046560 9.111443 9.978446 26 C 7.128477 6.903952 8.967101 10.135245 11.011703 27 C 6.803629 6.547426 8.761442 9.989683 10.877636 28 C 5.563148 5.356218 7.578086 8.782677 9.678701 29 H 5.596021 5.373391 7.640844 8.863959 9.750140 30 H 7.670442 7.369207 9.648222 10.920247 11.803288 31 H 8.181195 7.929658 9.981377 11.159002 12.025096 32 H 6.915855 6.805400 8.478306 9.466561 10.304471 33 H 4.531417 4.592398 6.120451 7.018868 7.892113 11 12 13 14 15 11 H 0.000000 12 H 1.784266 0.000000 13 H 1.774071 1.762315 0.000000 14 C 2.985006 3.350674 2.504359 0.000000 15 H 3.640661 4.192812 3.519320 1.085203 0.000000 16 H 2.750493 3.512123 2.228312 1.085932 1.762300 17 H 3.767886 3.717951 2.808600 1.091020 1.785012 18 H 2.705963 2.025065 3.563970 4.137862 4.573961 19 H 5.032547 4.326457 5.854630 5.839658 5.970865 20 H 6.279932 5.432846 6.593631 5.810251 5.748680 21 N 6.436639 6.127696 7.218444 6.198306 5.863817 22 N 7.574180 7.107109 8.280042 7.294371 6.974655 23 C 8.606575 8.306699 9.468849 8.417276 7.995688 24 C 8.615478 8.598845 9.667753 8.547475 8.026812 25 C 9.875669 9.927505 10.995056 9.854043 9.286207 26 C 10.986796 10.877557 12.024267 10.908381 10.371930 27 C 10.980184 10.650087 11.866071 10.807622 10.348441 28 C 9.860028 9.419909 10.644722 9.628323 9.232591 29 H 10.038813 9.413595 10.676506 9.730168 9.410989 30 H 11.946450 11.529480 12.780807 11.745449 11.305680 31 H 11.959678 11.904101 13.043964 11.912635 11.346344 32 H 10.098020 10.329164 11.321427 10.155357 9.535717 33 H 7.771013 7.919606 8.899459 7.759357 7.212310 16 17 18 19 20 16 H 0.000000 17 H 1.773278 0.000000 18 H 4.588529 4.689352 0.000000 19 H 6.538374 6.287680 2.407586 0.000000 20 H 6.784294 5.935297 4.043667 2.561803 0.000000 21 N 7.069733 6.633226 4.396971 2.721447 2.111523 22 N 8.208809 7.631877 5.357646 3.338508 2.307895 23 C 9.287773 8.835207 6.466093 4.398476 3.732743 24 C 9.324542 9.104931 6.732848 4.900600 4.684055 25 C 10.603239 10.435066 8.034918 6.170083 6.003899 26 C 11.715883 11.407432 8.963589 6.895876 6.502776 27 C 11.686908 11.194959 8.767410 6.553297 5.862180 28 C 10.538270 9.962962 7.587825 5.368535 4.490507 29 H 10.684333 9.959039 7.659120 5.399403 4.236822 30 H 12.649704 12.081837 9.658736 7.381551 6.587158 31 H 12.699821 12.433225 9.976560 7.919939 7.584743 32 H 10.830222 10.814757 8.459698 6.776794 6.817087 33 H 8.474593 8.398426 6.100724 4.560394 4.606236 21 22 23 24 25 21 N 0.000000 22 N 1.240882 0.000000 23 C 2.264394 1.425072 0.000000 24 C 2.765919 2.501040 1.400149 0.000000 25 C 4.146291 3.742672 2.404247 1.385502 0.000000 26 C 4.928242 4.199524 2.777929 2.414585 1.397378 27 C 4.671027 3.671788 2.412004 2.797499 2.417082 28 C 3.495853 2.379575 1.395202 2.425305 2.784100 29 H 3.780443 2.545246 2.139845 3.397951 3.866838 30 H 5.613560 4.526457 3.393554 3.880291 3.399746 31 H 5.994406 5.282521 3.861184 3.392717 2.152067 32 H 4.833399 4.634188 3.387822 2.140886 1.083189 33 H 2.511069 2.755708 2.152592 1.081355 2.151150 26 27 28 29 30 26 C 0.000000 27 C 1.390894 0.000000 28 C 2.405921 1.390432 0.000000 29 H 3.395743 2.159676 1.082971 0.000000 30 H 2.150450 1.082792 2.147165 2.491787 0.000000 31 H 1.083262 2.148087 3.388293 4.294723 2.477839 32 H 2.152397 3.396407 3.867273 4.950026 4.291986 33 H 3.400007 3.878803 3.401852 4.283301 4.961594 31 32 33 31 H 0.000000 32 H 2.475155 0.000000 33 H 4.292270 2.478631 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442382 -0.636521 -0.666791 2 6 0 1.209360 -1.339892 0.399416 3 6 0 2.491702 -1.074521 0.677890 4 6 0 3.204751 -0.019226 -0.020149 5 6 0 2.481031 0.749224 -1.017879 6 6 0 1.203856 0.472105 -1.308485 7 1 0 0.685306 1.048590 -2.065004 8 1 0 2.988206 1.534854 -1.555775 9 7 0 4.464323 0.241918 0.249187 10 6 0 5.278116 -0.587230 1.154411 11 1 0 5.187256 -0.222067 2.178572 12 1 0 4.981768 -1.629200 1.100910 13 1 0 6.314614 -0.506491 0.838611 14 6 0 5.177657 1.393579 -0.331379 15 1 0 4.525179 2.257724 -0.403424 16 1 0 6.005292 1.640126 0.327015 17 1 0 5.569915 1.134220 -1.315855 18 1 0 2.988805 -1.626621 1.460050 19 1 0 0.684250 -2.107127 0.955458 20 1 0 0.191101 -1.371483 -1.448386 21 7 0 -0.831450 -0.108475 -0.100155 22 7 0 -1.831065 -0.603427 -0.643827 23 6 0 -3.094546 -0.153237 -0.162397 24 6 0 -3.265515 0.792077 0.856213 25 6 0 -4.547262 1.151733 1.240127 26 6 0 -5.658668 0.577342 0.617619 27 6 0 -5.486350 -0.361330 -0.394204 28 6 0 -4.203203 -0.727291 -0.785239 29 1 0 -4.043123 -1.455579 -1.570603 30 1 0 -6.346918 -0.806804 -0.877335 31 1 0 -6.656748 0.865119 0.924988 32 1 0 -4.687884 1.882388 2.027316 33 1 0 -2.399554 1.231358 1.332105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7186058 0.1570126 0.1564737 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.42533 -14.38945 -14.38588 -10.29425 -10.24368 Alpha occ. eigenvalues -- -10.23029 -10.23022 -10.22948 -10.22936 -10.22131 Alpha occ. eigenvalues -- -10.21876 -10.21875 -10.19382 -10.19278 -10.19250 Alpha occ. eigenvalues -- -10.19047 -10.18949 -1.06641 -1.02840 -0.90303 Alpha occ. eigenvalues -- -0.87974 -0.82498 -0.80902 -0.78268 -0.76853 Alpha occ. eigenvalues -- -0.76222 -0.73665 -0.67913 -0.64738 -0.63460 Alpha occ. eigenvalues -- -0.62386 -0.59261 -0.57521 -0.54670 -0.53763 Alpha occ. eigenvalues -- -0.53162 -0.51587 -0.50631 -0.48723 -0.47947 Alpha occ. eigenvalues -- -0.47865 -0.47075 -0.45662 -0.44359 -0.44139 Alpha occ. eigenvalues -- -0.43948 -0.43634 -0.42950 -0.41634 -0.41151 Alpha occ. eigenvalues -- -0.39251 -0.38328 -0.37405 -0.36607 -0.36406 Alpha occ. eigenvalues -- -0.31477 -0.30139 -0.27655 -0.27032 -0.26001 Alpha virt. eigenvalues -- -0.12084 -0.09979 -0.03972 -0.03035 -0.00490 Alpha virt. eigenvalues -- 0.00548 0.00596 0.01503 0.01693 0.02134 Alpha virt. eigenvalues -- 0.02741 0.03226 0.03273 0.03512 0.04326 Alpha virt. eigenvalues -- 0.04491 0.04833 0.05435 0.05559 0.05905 Alpha virt. eigenvalues -- 0.06457 0.06728 0.07074 0.08035 0.08168 Alpha virt. eigenvalues -- 0.08395 0.08846 0.09427 0.09916 0.10485 Alpha virt. eigenvalues -- 0.10734 0.11417 0.11940 0.12118 0.12401 Alpha virt. eigenvalues -- 0.12536 0.13444 0.13470 0.13854 0.13948 Alpha virt. eigenvalues -- 0.14065 0.14522 0.15035 0.15388 0.15586 Alpha virt. eigenvalues -- 0.15786 0.15868 0.16271 0.16760 0.17247 Alpha virt. eigenvalues -- 0.17577 0.17655 0.18191 0.18815 0.19331 Alpha virt. eigenvalues -- 0.19585 0.19690 0.19748 0.19926 0.20410 Alpha virt. eigenvalues -- 0.20721 0.21047 0.21092 0.21430 0.21776 Alpha virt. eigenvalues -- 0.22119 0.22402 0.22770 0.23055 0.23446 Alpha virt. eigenvalues -- 0.23598 0.23806 0.24199 0.24846 0.25000 Alpha virt. eigenvalues -- 0.25360 0.25529 0.26128 0.26548 0.26826 Alpha virt. eigenvalues -- 0.27169 0.27701 0.28092 0.28214 0.28568 Alpha virt. eigenvalues -- 0.29465 0.29694 0.29951 0.30521 0.30787 Alpha virt. eigenvalues -- 0.31149 0.31650 0.31756 0.32463 0.32998 Alpha virt. eigenvalues -- 0.34272 0.34828 0.35057 0.35774 0.36822 Alpha virt. eigenvalues -- 0.37088 0.39257 0.40838 0.41639 0.42374 Alpha virt. eigenvalues -- 0.43197 0.44107 0.45508 0.46122 0.46541 Alpha virt. eigenvalues -- 0.47169 0.48125 0.48309 0.48455 0.49042 Alpha virt. eigenvalues -- 0.49688 0.50138 0.50301 0.50609 0.51107 Alpha virt. eigenvalues -- 0.51659 0.51772 0.52255 0.52476 0.52844 Alpha virt. eigenvalues -- 0.53570 0.53995 0.55365 0.56240 0.56707 Alpha virt. eigenvalues -- 0.57321 0.57976 0.58401 0.59123 0.60478 Alpha virt. eigenvalues -- 0.60698 0.61195 0.61369 0.61986 0.62843 Alpha virt. eigenvalues -- 0.63265 0.63513 0.63840 0.64124 0.64583 Alpha virt. eigenvalues -- 0.64766 0.65477 0.66400 0.67109 0.67514 Alpha virt. eigenvalues -- 0.68451 0.68665 0.68906 0.69171 0.69635 Alpha virt. eigenvalues -- 0.70069 0.70916 0.71710 0.72002 0.72160 Alpha virt. eigenvalues -- 0.72845 0.73084 0.73632 0.74249 0.75104 Alpha virt. eigenvalues -- 0.75413 0.76297 0.77808 0.77989 0.78345 Alpha virt. eigenvalues -- 0.79151 0.79639 0.79790 0.80172 0.80636 Alpha virt. eigenvalues -- 0.81135 0.81888 0.82381 0.82971 0.83185 Alpha virt. eigenvalues -- 0.83678 0.84221 0.84472 0.84982 0.85505 Alpha virt. eigenvalues -- 0.86289 0.86849 0.87723 0.90939 0.92253 Alpha virt. eigenvalues -- 0.93216 0.93694 0.94318 0.94654 0.95311 Alpha virt. eigenvalues -- 0.97182 0.97716 0.98858 1.00420 1.01467 Alpha virt. eigenvalues -- 1.01778 1.04133 1.05352 1.06733 1.07167 Alpha virt. eigenvalues -- 1.08407 1.09659 1.10579 1.11783 1.11916 Alpha virt. eigenvalues -- 1.12788 1.13483 1.14642 1.15604 1.16708 Alpha virt. eigenvalues -- 1.17283 1.19020 1.19325 1.20862 1.21761 Alpha virt. eigenvalues -- 1.22195 1.23597 1.24550 1.25135 1.26337 Alpha virt. eigenvalues -- 1.26888 1.28261 1.28767 1.30300 1.30582 Alpha virt. eigenvalues -- 1.30731 1.31159 1.31749 1.32223 1.32765 Alpha virt. eigenvalues -- 1.33361 1.34159 1.34387 1.35452 1.37533 Alpha virt. eigenvalues -- 1.38997 1.39170 1.40309 1.41220 1.43963 Alpha virt. eigenvalues -- 1.44234 1.46777 1.48270 1.48646 1.49054 Alpha virt. eigenvalues -- 1.50876 1.51428 1.52479 1.53495 1.55018 Alpha virt. eigenvalues -- 1.55461 1.55925 1.57043 1.58253 1.58751 Alpha virt. eigenvalues -- 1.59672 1.60683 1.61310 1.63729 1.65550 Alpha virt. eigenvalues -- 1.68283 1.71094 1.71976 1.73681 1.74351 Alpha virt. eigenvalues -- 1.74837 1.75884 1.77134 1.77734 1.80053 Alpha virt. eigenvalues -- 1.82931 1.83559 1.84465 1.85189 1.87043 Alpha virt. eigenvalues -- 1.87843 1.88449 1.93051 1.95301 1.96127 Alpha virt. eigenvalues -- 1.97873 1.98091 1.99373 2.02391 2.03323 Alpha virt. eigenvalues -- 2.07350 2.09695 2.11333 2.12715 2.15375 Alpha virt. eigenvalues -- 2.16789 2.19148 2.19354 2.21512 2.21860 Alpha virt. eigenvalues -- 2.23894 2.24964 2.28758 2.29298 2.30421 Alpha virt. eigenvalues -- 2.31845 2.33675 2.34020 2.34771 2.35243 Alpha virt. eigenvalues -- 2.37287 2.40755 2.41825 2.44344 2.45939 Alpha virt. eigenvalues -- 2.52229 2.52731 2.54397 2.60460 2.62092 Alpha virt. eigenvalues -- 2.62240 2.63685 2.64508 2.65129 2.66536 Alpha virt. eigenvalues -- 2.68233 2.71879 2.72731 2.73562 2.73943 Alpha virt. eigenvalues -- 2.74401 2.75495 2.76672 2.77078 2.78303 Alpha virt. eigenvalues -- 2.79332 2.82539 2.82871 2.83019 2.84947 Alpha virt. eigenvalues -- 2.85811 2.86333 2.87119 2.89756 2.90868 Alpha virt. eigenvalues -- 2.92255 2.92989 2.96990 2.97621 2.97915 Alpha virt. eigenvalues -- 3.03346 3.03836 3.05036 3.06561 3.08216 Alpha virt. eigenvalues -- 3.09334 3.10188 3.12147 3.12347 3.12953 Alpha virt. eigenvalues -- 3.13541 3.15390 3.18526 3.19468 3.20599 Alpha virt. eigenvalues -- 3.22521 3.25415 3.26716 3.27724 3.28321 Alpha virt. eigenvalues -- 3.28403 3.28748 3.29103 3.29824 3.31030 Alpha virt. eigenvalues -- 3.31501 3.32049 3.33239 3.34751 3.36348 Alpha virt. eigenvalues -- 3.37921 3.38240 3.39845 3.41779 3.42405 Alpha virt. eigenvalues -- 3.43553 3.44560 3.45828 3.46735 3.47663 Alpha virt. eigenvalues -- 3.48343 3.50267 3.51508 3.52115 3.52952 Alpha virt. eigenvalues -- 3.54313 3.55655 3.56439 3.57087 3.57542 Alpha virt. eigenvalues -- 3.58272 3.58633 3.59069 3.61039 3.61572 Alpha virt. eigenvalues -- 3.62398 3.63178 3.64178 3.64901 3.65744 Alpha virt. eigenvalues -- 3.68516 3.70187 3.71598 3.72141 3.73913 Alpha virt. eigenvalues -- 3.74212 3.74920 3.75711 3.76052 3.78753 Alpha virt. eigenvalues -- 3.80708 3.82555 3.83208 3.85112 3.86120 Alpha virt. eigenvalues -- 3.86676 3.88086 3.89577 3.89865 3.90721 Alpha virt. eigenvalues -- 3.91168 3.92830 3.94060 3.95170 3.96563 Alpha virt. eigenvalues -- 3.97123 4.01634 4.02406 4.07690 4.08832 Alpha virt. eigenvalues -- 4.10005 4.19184 4.20255 4.23870 4.24482 Alpha virt. eigenvalues -- 4.26918 4.29532 4.31355 4.41944 4.48447 Alpha virt. eigenvalues -- 4.52060 4.57717 4.62184 4.63356 4.73009 Alpha virt. eigenvalues -- 4.78191 4.79838 4.80881 4.82532 4.91788 Alpha virt. eigenvalues -- 4.93363 4.99174 5.03827 5.04157 5.06079 Alpha virt. eigenvalues -- 5.09654 5.13693 5.14828 5.17175 5.17740 Alpha virt. eigenvalues -- 5.20125 5.28575 5.42724 5.47085 5.52906 Alpha virt. eigenvalues -- 5.54866 5.73743 6.01586 23.65423 23.73053 Alpha virt. eigenvalues -- 23.89994 23.91898 23.97929 23.99130 23.99593 Alpha virt. eigenvalues -- 24.01070 24.08020 24.08401 24.08840 24.09743 Alpha virt. eigenvalues -- 24.13093 24.30099 35.53380 35.63475 35.71595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.924995 -0.685932 0.564043 -0.829853 0.353052 -0.567362 2 C -0.685932 7.820516 -1.134340 0.262891 -0.732775 0.566432 3 C 0.564043 -1.134340 7.556348 -0.264804 -0.323504 -0.596980 4 C -0.829853 0.262891 -0.264804 6.369287 -0.222872 0.291257 5 C 0.353052 -0.732775 -0.323504 -0.222872 8.068528 -1.444061 6 C -0.567362 0.566432 -0.596980 0.291257 -1.444061 7.895430 7 H -0.058372 0.017530 -0.010570 0.021534 -0.054500 0.436205 8 H 0.013635 -0.001762 0.002894 -0.079399 0.442551 -0.025520 9 N 0.002951 -0.053921 -0.145131 0.477824 -0.128486 -0.066975 10 C 0.004876 -0.043892 0.150925 -0.218900 -0.104455 0.018023 11 H 0.001877 -0.003903 0.040208 -0.040272 -0.006264 -0.003445 12 H -0.000818 0.004554 0.034685 -0.022245 -0.012518 0.001688 13 H -0.000931 0.010322 -0.005527 -0.008565 -0.000547 0.001794 14 C 0.008616 0.008556 -0.101278 -0.248763 0.200925 -0.077364 15 H -0.002851 0.003292 -0.013470 -0.028354 0.043513 -0.003342 16 H -0.001241 0.002032 -0.000331 -0.001179 -0.010284 0.011490 17 H 0.003833 -0.004019 -0.005484 -0.053370 0.049387 0.001902 18 H 0.012712 -0.032311 0.447605 -0.076598 0.001681 -0.001112 19 H -0.050307 0.436025 -0.061886 0.023174 -0.006775 0.013864 20 H 0.484538 -0.105457 0.024885 -0.013874 0.036948 -0.107471 21 N 0.059165 -0.228888 0.014987 0.061896 0.085628 -0.264783 22 N -0.183101 0.216458 -0.025694 -0.000758 -0.073611 0.254059 23 C 0.126393 -0.052915 0.024465 -0.015456 -0.008379 -0.043709 24 C -0.187013 0.109592 -0.095994 0.025061 -0.038527 0.050115 25 C -0.102581 0.022159 -0.016173 0.008101 -0.003328 0.009732 26 C 0.005906 -0.002431 0.001999 -0.000602 0.001408 -0.001411 27 C -0.016593 0.001729 -0.001062 0.000564 -0.001940 0.003933 28 C 0.126271 -0.091747 0.084327 -0.018763 0.032440 -0.026445 29 H -0.002442 0.000420 0.000184 0.000015 0.000196 0.000574 30 H 0.000022 -0.000003 -0.000004 0.000000 -0.000003 0.000005 31 H 0.000021 -0.000001 0.000001 0.000000 0.000001 -0.000001 32 H -0.000551 0.000150 -0.000017 0.000015 -0.000011 0.000164 33 H 0.008141 -0.002908 0.000155 -0.000233 -0.000115 -0.002590 7 8 9 10 11 12 1 C -0.058372 0.013635 0.002951 0.004876 0.001877 -0.000818 2 C 0.017530 -0.001762 -0.053921 -0.043892 -0.003903 0.004554 3 C -0.010570 0.002894 -0.145131 0.150925 0.040208 0.034685 4 C 0.021534 -0.079399 0.477824 -0.218900 -0.040272 -0.022245 5 C -0.054500 0.442551 -0.128486 -0.104455 -0.006264 -0.012518 6 C 0.436205 -0.025520 -0.066975 0.018023 -0.003445 0.001688 7 H 0.509232 -0.007185 -0.000105 -0.000010 -0.000001 -0.000001 8 H -0.007185 0.518436 -0.000367 0.000322 0.000019 0.000037 9 N -0.000105 -0.000367 6.281129 0.347742 -0.019677 -0.029648 10 C -0.000010 0.000322 0.347742 5.046360 0.421517 0.400556 11 H -0.000001 0.000019 -0.019677 0.421517 0.481803 -0.027360 12 H -0.000001 0.000037 -0.029648 0.400556 -0.027360 0.506473 13 H -0.000000 -0.000002 -0.035204 0.403159 -0.025436 -0.018801 14 C 0.000389 0.000001 0.356764 -0.084043 -0.007758 -0.002321 15 H 0.000056 -0.002511 -0.027322 -0.003111 0.000346 -0.000498 16 H -0.000002 0.000563 -0.034608 0.007784 0.002067 0.000446 17 H 0.000017 -0.001045 -0.020070 -0.007262 -0.000584 0.000193 18 H 0.000076 -0.000295 -0.000172 0.000276 -0.000878 -0.001783 19 H -0.000297 0.000074 -0.000143 0.000139 0.000008 0.000044 20 H -0.002818 -0.000264 0.000712 0.000156 0.000004 -0.000019 21 N 0.008549 -0.000049 0.002868 0.001749 -0.000025 0.000025 22 N -0.003585 0.000087 -0.002405 -0.000740 0.000001 -0.000008 23 C -0.000912 -0.000137 0.000049 0.000051 0.000009 -0.000003 24 C 0.001314 0.000225 -0.000036 -0.000124 -0.000010 -0.000001 25 C 0.000246 0.000008 0.000066 0.000008 -0.000001 -0.000000 26 C -0.000045 -0.000000 -0.000001 -0.000000 -0.000000 0.000000 27 C 0.000045 -0.000000 0.000001 0.000005 0.000000 -0.000000 28 C -0.001875 -0.000069 0.000057 0.000117 0.000001 0.000001 29 H 0.000003 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 33 H 0.000004 0.000000 0.000001 0.000002 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000931 0.008616 -0.002851 -0.001241 0.003833 0.012712 2 C 0.010322 0.008556 0.003292 0.002032 -0.004019 -0.032311 3 C -0.005527 -0.101278 -0.013470 -0.000331 -0.005484 0.447605 4 C -0.008565 -0.248763 -0.028354 -0.001179 -0.053370 -0.076598 5 C -0.000547 0.200925 0.043513 -0.010284 0.049387 0.001681 6 C 0.001794 -0.077364 -0.003342 0.011490 0.001902 -0.001112 7 H -0.000000 0.000389 0.000056 -0.000002 0.000017 0.000076 8 H -0.000002 0.000001 -0.002511 0.000563 -0.001045 -0.000295 9 N -0.035204 0.356764 -0.027322 -0.034608 -0.020070 -0.000172 10 C 0.403159 -0.084043 -0.003111 0.007784 -0.007262 0.000276 11 H -0.025436 -0.007758 0.000346 0.002067 -0.000584 -0.000878 12 H -0.018801 -0.002321 -0.000498 0.000446 0.000193 -0.001783 13 H 0.498644 0.008454 0.000267 -0.002740 0.002178 0.000518 14 C 0.008454 5.052256 0.406394 0.400141 0.416990 -0.000009 15 H 0.000267 0.406394 0.504691 -0.018835 -0.028873 0.000030 16 H -0.002740 0.400141 -0.018835 0.496460 -0.023879 -0.000002 17 H 0.002178 0.416990 -0.028873 -0.023879 0.482214 0.000026 18 H 0.000518 -0.000009 0.000030 -0.000002 0.000026 0.519601 19 H -0.000001 0.000037 -0.000001 -0.000000 -0.000001 -0.007210 20 H -0.000001 0.000105 0.000011 0.000001 -0.000010 -0.000273 21 N 0.000003 0.002943 0.000026 -0.000001 -0.000016 -0.000226 22 N 0.000000 -0.002196 -0.000014 0.000002 0.000004 0.000094 23 C -0.000001 -0.000683 0.000009 0.000001 -0.000001 -0.000262 24 C 0.000002 0.000889 -0.000004 -0.000001 0.000000 0.000345 25 C 0.000000 0.000193 0.000001 -0.000000 -0.000000 0.000018 26 C -0.000000 -0.000003 -0.000000 0.000000 0.000000 -0.000000 27 C -0.000000 -0.000004 -0.000000 -0.000000 0.000000 -0.000001 28 C -0.000000 -0.000431 0.000000 0.000000 0.000000 -0.000125 29 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 30 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000000 -0.000003 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.050307 0.484538 0.059165 -0.183101 0.126393 -0.187013 2 C 0.436025 -0.105457 -0.228888 0.216458 -0.052915 0.109592 3 C -0.061886 0.024885 0.014987 -0.025694 0.024465 -0.095994 4 C 0.023174 -0.013874 0.061896 -0.000758 -0.015456 0.025061 5 C -0.006775 0.036948 0.085628 -0.073611 -0.008379 -0.038527 6 C 0.013864 -0.107471 -0.264783 0.254059 -0.043709 0.050115 7 H -0.000297 -0.002818 0.008549 -0.003585 -0.000912 0.001314 8 H 0.000074 -0.000264 -0.000049 0.000087 -0.000137 0.000225 9 N -0.000143 0.000712 0.002868 -0.002405 0.000049 -0.000036 10 C 0.000139 0.000156 0.001749 -0.000740 0.000051 -0.000124 11 H 0.000008 0.000004 -0.000025 0.000001 0.000009 -0.000010 12 H 0.000044 -0.000019 0.000025 -0.000008 -0.000003 -0.000001 13 H -0.000001 -0.000001 0.000003 0.000000 -0.000001 0.000002 14 C 0.000037 0.000105 0.002943 -0.002196 -0.000683 0.000889 15 H -0.000001 0.000011 0.000026 -0.000014 0.000009 -0.000004 16 H -0.000000 0.000001 -0.000001 0.000002 0.000001 -0.000001 17 H -0.000001 -0.000010 -0.000016 0.000004 -0.000001 0.000000 18 H -0.007210 -0.000273 -0.000226 0.000094 -0.000262 0.000345 19 H 0.508833 -0.002418 0.008278 -0.004770 -0.000756 0.000560 20 H -0.002418 0.527826 0.051884 -0.054808 0.007980 -0.001012 21 N 0.008278 0.051884 7.209454 -0.124023 0.033258 0.235103 22 N -0.004770 -0.054808 -0.124023 7.052850 0.386400 -0.194003 23 C -0.000756 0.007980 0.033258 0.386400 7.000495 0.563221 24 C 0.000560 -0.001012 0.235103 -0.194003 0.563221 6.935382 25 C 0.000180 0.001579 0.213528 -0.103224 -0.035009 -0.191898 26 C -0.000043 -0.000270 -0.032372 0.011501 -0.582655 0.050662 27 C 0.000057 -0.000299 0.004497 0.014119 0.098153 -0.325868 28 C -0.001280 -0.006738 -0.509630 0.003058 -1.385554 -1.432725 29 H 0.000003 0.000053 0.004240 0.014713 -0.104998 -0.002007 30 H -0.000000 -0.000000 0.000044 -0.000938 0.023179 -0.000484 31 H 0.000000 0.000000 -0.000056 0.000537 -0.010090 0.030455 32 H -0.000000 0.000000 0.000050 0.000044 0.027659 -0.109221 33 H 0.000007 -0.000002 0.014164 -0.015271 -0.096690 0.503596 25 26 27 28 29 30 1 C -0.102581 0.005906 -0.016593 0.126271 -0.002442 0.000022 2 C 0.022159 -0.002431 0.001729 -0.091747 0.000420 -0.000003 3 C -0.016173 0.001999 -0.001062 0.084327 0.000184 -0.000004 4 C 0.008101 -0.000602 0.000564 -0.018763 0.000015 0.000000 5 C -0.003328 0.001408 -0.001940 0.032440 0.000196 -0.000003 6 C 0.009732 -0.001411 0.003933 -0.026445 0.000574 0.000005 7 H 0.000246 -0.000045 0.000045 -0.001875 0.000003 -0.000000 8 H 0.000008 -0.000000 -0.000000 -0.000069 0.000000 0.000000 9 N 0.000066 -0.000001 0.000001 0.000057 -0.000000 -0.000000 10 C 0.000008 -0.000000 0.000005 0.000117 0.000000 -0.000000 11 H -0.000001 -0.000000 0.000000 0.000001 0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 C 0.000193 -0.000003 -0.000004 -0.000431 0.000000 -0.000000 15 H 0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 H 0.000018 -0.000000 -0.000001 -0.000125 0.000000 0.000000 19 H 0.000180 -0.000043 0.000057 -0.001280 0.000003 -0.000000 20 H 0.001579 -0.000270 -0.000299 -0.006738 0.000053 -0.000000 21 N 0.213528 -0.032372 0.004497 -0.509630 0.004240 0.000044 22 N -0.103224 0.011501 0.014119 0.003058 0.014713 -0.000938 23 C -0.035009 -0.582655 0.098153 -1.385554 -0.104998 0.023179 24 C -0.191898 0.050662 -0.325868 -1.432725 -0.002007 -0.000484 25 C 6.495157 0.153281 0.575370 -1.082037 -0.004303 0.021191 26 C 0.153281 5.334063 0.112176 0.671252 0.020146 -0.071095 27 C 0.575370 0.112176 5.594504 -0.295021 -0.061397 0.452706 28 C -1.082037 0.671252 -0.295021 9.609214 0.493229 -0.079649 29 H -0.004303 0.020146 -0.061397 0.493229 0.527641 -0.004998 30 H 0.021191 -0.071095 0.452706 -0.079649 -0.004998 0.550569 31 H -0.080103 0.461228 -0.082340 0.025100 -0.000316 -0.005055 32 H 0.490569 -0.084850 0.034193 -0.014373 0.000080 -0.000347 33 H -0.084139 0.026479 -0.009073 0.009567 -0.000310 0.000083 31 32 33 1 C 0.000021 -0.000551 0.008141 2 C -0.000001 0.000150 -0.002908 3 C 0.000001 -0.000017 0.000155 4 C 0.000000 0.000015 -0.000233 5 C 0.000001 -0.000011 -0.000115 6 C -0.000001 0.000164 -0.002590 7 H 0.000000 -0.000000 0.000004 8 H -0.000000 0.000000 0.000000 9 N 0.000000 -0.000000 0.000001 10 C 0.000000 0.000000 0.000002 11 H -0.000000 0.000000 0.000000 12 H -0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 14 C 0.000000 0.000000 -0.000003 15 H 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 0.000007 20 H 0.000000 0.000000 -0.000002 21 N -0.000056 0.000050 0.014164 22 N 0.000537 0.000044 -0.015271 23 C -0.010090 0.027659 -0.096690 24 C 0.030455 -0.109221 0.503596 25 C -0.080103 0.490569 -0.084139 26 C 0.461228 -0.084850 0.026479 27 C -0.082340 0.034193 -0.009073 28 C 0.025100 -0.014373 0.009567 29 H -0.000316 0.000080 -0.000310 30 H -0.005055 -0.000347 0.000083 31 H 0.549026 -0.004783 -0.000328 32 H -0.004783 0.551843 -0.005047 33 H -0.000328 -0.005047 0.525091 Mulliken charges: 1 1 C -0.011098 2 C -0.305454 3 C -0.145461 4 C 0.603237 5 C -0.143304 6 C -0.324095 7 H 0.145077 8 H 0.139754 9 N 0.094106 10 C -0.341229 11 H 0.187754 12 H 0.167322 13 H 0.172415 14 C -0.338798 15 H 0.170547 16 H 0.172119 17 H 0.187870 18 H 0.138274 19 H 0.144607 20 H 0.159050 21 N 0.147728 22 N -0.164779 23 C 0.046887 24 C 0.072406 25 C -0.288592 26 C -0.074323 27 C -0.098452 28 C -0.108174 29 H 0.119272 30 H 0.114776 31 H 0.116706 32 H 0.114432 33 H 0.129418 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147952 2 C -0.160847 3 C -0.007187 4 C 0.603237 5 C -0.003550 6 C -0.179018 9 N 0.094106 10 C 0.186262 14 C 0.191738 21 N 0.147728 22 N -0.164779 23 C 0.046887 24 C 0.201824 25 C -0.174160 26 C 0.042383 27 C 0.016324 28 C 0.011098 Electronic spatial extent (au): = 6843.7117 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.3357 Y= 0.3643 Z= 0.3557 Tot= 14.3448 Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6708 YY= -89.4213 ZZ= -90.4955 XY= 3.2341 XZ= 3.4818 YZ= -2.4742 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 62.4195 YY= -30.6726 ZZ= -31.7468 XY= 3.2341 XZ= 3.4818 YZ= -2.4742 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 299.6694 YYY= 0.9013 ZZZ= 0.9346 XYY= 37.1476 XXY= 36.9718 XXZ= 40.0487 XZZ= 28.5020 YZZ= 4.5493 YYZ= 4.2515 XYZ= -36.4968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5080.8602 YYYY= -518.7089 ZZZZ= -493.4413 XXXY= 136.8141 XXXZ= 154.6248 YYYX= 28.7125 YYYZ= -12.4419 ZZZX= 23.5943 ZZZY= -5.2474 XXYY= -1345.6516 XXZZ= -1348.5746 YYZZ= -148.3420 XXYZ= 33.3273 YYXZ= -5.6849 ZZXY= -9.5252 N-N= 1.071472260313D+03 E-N=-3.769393120538D+03 KE= 7.042824112216D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C14H16N3(1+)\BESSELMAN\ 31-Dec-2020\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water ) Geom=Connectivity\\C14H16N3(+1) para azo arenium\\1,1\C,0.2989520686 ,0.0339755996,-0.3628451082\C,0.099413179,-0.0876838276,1.1086050407\C ,1.1083776693,-0.0899307627,1.9885802648\C,2.4814108371,0.0911864875,1 .5511766776\C,2.7254782721,0.2900034455,0.1332016569\C,1.7180972798,0. 2747446926,-0.7484874767\H,1.9222795044,0.4121836151,-1.8034611526\H,3 .7364294847,0.4208563837,-0.2198256387\N,3.4742217109,0.0868721751,2.4 123203149\C,3.2963340219,-0.2381150897,3.8377732709\H,3.0694139988,0.6 677333916,4.4020876011\H,2.509347515,-0.9716965068,3.9752388036\H,4.22 8962052,-0.6599803811,4.2022057614\C,4.8597878856,0.4099678509,2.02756 06361\H,4.8820224889,1.2066875999,1.2910761992\H,5.3831878447,0.747703 8502,2.9170740671\H,5.3573612615,-0.4788107818,1.6366404787\H,0.892724 0185,-0.1876957834,3.0410226048\H,-0.9210809534,-0.1888112751,1.457803 4177\H,-0.0235536004,-0.910144998,-0.8306365472\N,-0.5588500088,1.1314 088192,-0.8942348568\N,-1.3909280009,0.722972792,-1.7192279005\C,-2.25 43870307,1.7083942078,-2.2797754371\C,-2.2138904282,3.0719726958,-1.96 44490338\C,-3.1071487892,3.9367341633,-2.5759169891\C,-4.0393841144,3. 4537956683,-3.4980730258\C,-4.0775573631,2.0988505586,-3.8099248333\C, -3.1842586371,1.2247267694,-3.2006409483\H,-3.1940304627,0.1657266911, -3.4270261475\H,-4.7993983694,1.7237046524,-4.5245228456\H,-4.73361555 71,4.1379694784,-3.9707304513\H,-3.082144847,4.9930307124,-2.337358018 9\H,-1.4889181391,3.4366289341,-1.2497674171\\Version=ES64L-G16RevC.01 \State=1-A\HF=-707.3451893\RMSD=8.958e-09\RMSF=5.345e-05\Dipole=4.2488 484,-1.4229245,3.4312605\Quadrupole=17.1820389,-20.9678958,3.785857,-1 2.3806432,31.2920715,-11.143543\PG=C01 [X(C14H16N3)]\\@ The archive entry for this job was punched. A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 1 days 1 hours 36 minutes 7.7 seconds. Elapsed time: 0 days 2 hours 8 minutes 38.3 seconds. File lengths (MBytes): RWF= 291 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 09:07:40 2020. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" ----------------------------- C14H16N3(+1) para azo arenium ----------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2989520686,0.0339755996,-0.3628451082 C,0,0.099413179,-0.0876838276,1.1086050407 C,0,1.1083776693,-0.0899307627,1.9885802648 C,0,2.4814108371,0.0911864875,1.5511766776 C,0,2.7254782721,0.2900034455,0.1332016569 C,0,1.7180972798,0.2747446926,-0.7484874767 H,0,1.9222795044,0.4121836151,-1.8034611526 H,0,3.7364294847,0.4208563837,-0.2198256387 N,0,3.4742217109,0.0868721751,2.4123203149 C,0,3.2963340219,-0.2381150897,3.8377732709 H,0,3.0694139988,0.6677333916,4.4020876011 H,0,2.509347515,-0.9716965068,3.9752388036 H,0,4.228962052,-0.6599803811,4.2022057614 C,0,4.8597878856,0.4099678509,2.0275606361 H,0,4.8820224889,1.2066875999,1.2910761992 H,0,5.3831878447,0.7477038502,2.9170740671 H,0,5.3573612615,-0.4788107818,1.6366404787 H,0,0.8927240185,-0.1876957834,3.0410226048 H,0,-0.9210809534,-0.1888112751,1.4578034177 H,0,-0.0235536004,-0.910144998,-0.8306365472 N,0,-0.5588500088,1.1314088192,-0.8942348568 N,0,-1.3909280009,0.722972792,-1.7192279005 C,0,-2.2543870307,1.7083942078,-2.2797754371 C,0,-2.2138904282,3.0719726958,-1.9644490338 C,0,-3.1071487892,3.9367341633,-2.5759169891 C,0,-4.0393841144,3.4537956683,-3.4980730258 C,0,-4.0775573631,2.0988505586,-3.8099248333 C,0,-3.1842586371,1.2247267694,-3.2006409483 H,0,-3.1940304627,0.1657266911,-3.4270261475 H,0,-4.7993983694,1.7237046524,-4.5245228456 H,0,-4.7336155571,4.1379694784,-3.9707304513 H,0,-3.082144847,4.9930307124,-2.3373580189 H,0,-1.4889181391,3.4366289341,-1.2497674171 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4899 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4902 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.1019 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.4908 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3388 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4524 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0787 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4525 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3143 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3388 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0788 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4728 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.4738 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0911 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.0865 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0852 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.091 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.2409 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.4251 calculate D2E/DX2 analytically ! ! R24 R(23,24) 1.4001 calculate D2E/DX2 analytically ! ! R25 R(23,28) 1.3952 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.3855 calculate D2E/DX2 analytically ! ! R27 R(24,33) 1.0814 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.3974 calculate D2E/DX2 analytically ! ! R29 R(25,32) 1.0832 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.3909 calculate D2E/DX2 analytically ! ! R31 R(26,31) 1.0833 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.3904 calculate D2E/DX2 analytically ! ! R33 R(27,30) 1.0828 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.3484 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 108.0659 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.5772 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 107.8964 calculate D2E/DX2 analytically ! ! A5 A(6,1,21) 109.6807 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 108.119 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.2543 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 116.8808 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 119.8614 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9514 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 119.39 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 119.6116 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.03 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 121.092 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 120.8755 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.9916 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 119.5734 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 119.4064 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 123.2289 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 116.8729 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 119.8724 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 122.9324 calculate D2E/DX2 analytically ! ! A23 A(4,9,14) 122.5745 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 114.493 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 110.0288 calculate D2E/DX2 analytically ! ! A26 A(9,10,12) 111.0723 calculate D2E/DX2 analytically ! ! A27 A(9,10,13) 107.8558 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 110.1857 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 109.1101 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 108.5235 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 110.9391 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 107.9058 calculate D2E/DX2 analytically ! ! A33 A(9,14,17) 110.1025 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 108.5238 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 110.2161 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 109.0894 calculate D2E/DX2 analytically ! ! A37 A(1,21,22) 112.3653 calculate D2E/DX2 analytically ! ! A38 A(21,22,23) 116.1168 calculate D2E/DX2 analytically ! ! A39 A(22,23,24) 124.5634 calculate D2E/DX2 analytically ! ! A40 A(22,23,28) 115.07 calculate D2E/DX2 analytically ! ! A41 A(24,23,28) 120.3665 calculate D2E/DX2 analytically ! ! A42 A(23,24,25) 119.328 calculate D2E/DX2 analytically ! ! A43 A(23,24,33) 119.7785 calculate D2E/DX2 analytically ! ! A44 A(25,24,33) 120.8935 calculate D2E/DX2 analytically ! ! A45 A(24,25,26) 120.3744 calculate D2E/DX2 analytically ! ! A46 A(24,25,32) 119.7736 calculate D2E/DX2 analytically ! ! A47 A(26,25,32) 119.852 calculate D2E/DX2 analytically ! ! A48 A(25,26,27) 120.1948 calculate D2E/DX2 analytically ! ! A49 A(25,26,31) 119.8155 calculate D2E/DX2 analytically ! ! A50 A(27,26,31) 119.9898 calculate D2E/DX2 analytically ! ! A51 A(26,27,28) 119.7715 calculate D2E/DX2 analytically ! ! A52 A(26,27,30) 120.2499 calculate D2E/DX2 analytically ! ! A53 A(28,27,30) 119.9786 calculate D2E/DX2 analytically ! ! A54 A(23,28,27) 119.9649 calculate D2E/DX2 analytically ! ! A55 A(23,28,29) 118.88 calculate D2E/DX2 analytically ! ! A56 A(27,28,29) 121.1551 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -5.1533 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 175.522 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 114.376 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,19) -64.9487 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) -128.0305 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,19) 52.6448 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 4.2474 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -177.6081 calculate D2E/DX2 analytically ! ! D9 D(20,1,6,5) -115.3788 calculate D2E/DX2 analytically ! ! D10 D(20,1,6,7) 62.7656 calculate D2E/DX2 analytically ! ! D11 D(21,1,6,5) 127.0674 calculate D2E/DX2 analytically ! ! D12 D(21,1,6,7) -54.7882 calculate D2E/DX2 analytically ! ! D13 D(2,1,21,22) -118.2515 calculate D2E/DX2 analytically ! ! D14 D(6,1,21,22) 116.7235 calculate D2E/DX2 analytically ! ! D15 D(20,1,21,22) -0.6912 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 2.8791 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,18) -179.6243 calculate D2E/DX2 analytically ! ! D18 D(19,2,3,4) -177.8155 calculate D2E/DX2 analytically ! ! D19 D(19,2,3,18) -0.3189 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.6916 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) -179.8672 calculate D2E/DX2 analytically ! ! D22 D(18,3,4,5) -176.7995 calculate D2E/DX2 analytically ! ! D23 D(18,3,4,9) 2.6418 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -1.5734 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,8) -179.6166 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,6) 178.9841 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,8) 0.9408 calculate D2E/DX2 analytically ! ! D28 D(3,4,9,10) 6.628 calculate D2E/DX2 analytically ! ! D29 D(3,4,9,14) -173.2852 calculate D2E/DX2 analytically ! ! D30 D(5,4,9,10) -173.9467 calculate D2E/DX2 analytically ! ! D31 D(5,4,9,14) 6.1402 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) -1.1157 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) -179.2069 calculate D2E/DX2 analytically ! ! D34 D(8,5,6,1) 176.9308 calculate D2E/DX2 analytically ! ! D35 D(8,5,6,7) -1.1604 calculate D2E/DX2 analytically ! ! D36 D(4,9,10,11) -89.481 calculate D2E/DX2 analytically ! ! D37 D(4,9,10,12) 32.7991 calculate D2E/DX2 analytically ! ! D38 D(4,9,10,13) 151.6031 calculate D2E/DX2 analytically ! ! D39 D(14,9,10,11) 90.4386 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,12) -147.2813 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,13) -28.4773 calculate D2E/DX2 analytically ! ! D42 D(4,9,14,15) 37.5452 calculate D2E/DX2 analytically ! ! D43 D(4,9,14,16) 156.3032 calculate D2E/DX2 analytically ! ! D44 D(4,9,14,17) -84.734 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,15) -142.3747 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,16) -23.6167 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,17) 95.3461 calculate D2E/DX2 analytically ! ! D48 D(1,21,22,23) -179.9804 calculate D2E/DX2 analytically ! ! D49 D(21,22,23,24) 0.2435 calculate D2E/DX2 analytically ! ! D50 D(21,22,23,28) -179.7724 calculate D2E/DX2 analytically ! ! D51 D(22,23,24,25) -179.9953 calculate D2E/DX2 analytically ! ! D52 D(22,23,24,33) 0.0159 calculate D2E/DX2 analytically ! ! D53 D(28,23,24,25) 0.0214 calculate D2E/DX2 analytically ! ! D54 D(28,23,24,33) -179.9674 calculate D2E/DX2 analytically ! ! D55 D(22,23,28,27) 179.9831 calculate D2E/DX2 analytically ! ! D56 D(22,23,28,29) -0.014 calculate D2E/DX2 analytically ! ! D57 D(24,23,28,27) -0.032 calculate D2E/DX2 analytically ! ! D58 D(24,23,28,29) 179.9709 calculate D2E/DX2 analytically ! ! D59 D(23,24,25,26) 0.0014 calculate D2E/DX2 analytically ! ! D60 D(23,24,25,32) -179.9961 calculate D2E/DX2 analytically ! ! D61 D(33,24,25,26) 179.9901 calculate D2E/DX2 analytically ! ! D62 D(33,24,25,32) -0.0074 calculate D2E/DX2 analytically ! ! D63 D(24,25,26,27) -0.0137 calculate D2E/DX2 analytically ! ! D64 D(24,25,26,31) 179.9959 calculate D2E/DX2 analytically ! ! D65 D(32,25,26,27) 179.9838 calculate D2E/DX2 analytically ! ! D66 D(32,25,26,31) -0.0066 calculate D2E/DX2 analytically ! ! D67 D(25,26,27,28) 0.0031 calculate D2E/DX2 analytically ! ! D68 D(25,26,27,30) -179.9857 calculate D2E/DX2 analytically ! ! D69 D(31,26,27,28) 179.9935 calculate D2E/DX2 analytically ! ! D70 D(31,26,27,30) 0.0047 calculate D2E/DX2 analytically ! ! D71 D(26,27,28,23) 0.0196 calculate D2E/DX2 analytically ! ! D72 D(26,27,28,29) -179.9834 calculate D2E/DX2 analytically ! ! D73 D(30,27,28,23) -179.9915 calculate D2E/DX2 analytically ! ! D74 D(30,27,28,29) 0.0054 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298952 0.033976 -0.362845 2 6 0 0.099413 -0.087684 1.108605 3 6 0 1.108378 -0.089931 1.988580 4 6 0 2.481411 0.091186 1.551177 5 6 0 2.725478 0.290003 0.133202 6 6 0 1.718097 0.274745 -0.748487 7 1 0 1.922280 0.412184 -1.803461 8 1 0 3.736429 0.420856 -0.219826 9 7 0 3.474222 0.086872 2.412320 10 6 0 3.296334 -0.238115 3.837773 11 1 0 3.069414 0.667733 4.402088 12 1 0 2.509348 -0.971697 3.975239 13 1 0 4.228962 -0.659980 4.202206 14 6 0 4.859788 0.409968 2.027561 15 1 0 4.882022 1.206688 1.291076 16 1 0 5.383188 0.747704 2.917074 17 1 0 5.357361 -0.478811 1.636640 18 1 0 0.892724 -0.187696 3.041023 19 1 0 -0.921081 -0.188811 1.457803 20 1 0 -0.023554 -0.910145 -0.830637 21 7 0 -0.558850 1.131409 -0.894235 22 7 0 -1.390928 0.722973 -1.719228 23 6 0 -2.254387 1.708394 -2.279775 24 6 0 -2.213890 3.071973 -1.964449 25 6 0 -3.107149 3.936734 -2.575917 26 6 0 -4.039384 3.453796 -3.498073 27 6 0 -4.077557 2.098851 -3.809925 28 6 0 -3.184259 1.224727 -3.200641 29 1 0 -3.194030 0.165727 -3.427026 30 1 0 -4.799398 1.723705 -4.524523 31 1 0 -4.733616 4.137969 -3.970730 32 1 0 -3.082145 4.993031 -2.337358 33 1 0 -1.488918 3.436629 -1.249767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489893 0.000000 3 C 2.489924 1.338795 0.000000 4 C 2.903425 2.429357 1.452359 0.000000 5 C 2.489908 2.826708 2.490340 1.452498 0.000000 6 C 1.490189 2.490037 2.827771 2.429979 1.338815 7 H 2.203091 3.471720 3.910771 3.416030 2.100171 8 H 3.462136 3.905282 3.470535 2.195496 1.078783 9 N 4.217426 3.622082 2.409986 1.314253 2.407543 10 C 5.167546 4.206102 2.868558 2.449707 3.785319 11 H 5.548125 4.498732 3.200740 2.967465 4.299344 12 H 4.971539 3.847967 2.585931 2.646994 4.049673 13 H 6.063517 5.191441 3.868222 3.262843 4.440690 14 C 5.163006 4.873736 3.784772 2.446475 2.856268 15 H 5.011511 4.958028 4.050695 2.659874 2.613746 16 H 6.092350 5.646832 4.453957 3.273683 3.875933 17 H 5.463369 5.298851 4.281232 2.933137 3.127013 18 H 3.462372 2.091311 1.078749 2.195755 3.470246 19 H 2.202924 1.083316 2.100049 3.415270 3.909121 20 H 1.101909 2.110029 3.146745 3.598687 3.150637 21 N 1.490825 2.435337 3.547103 4.037980 3.542655 22 N 2.273804 3.297714 4.544797 5.107809 4.534728 23 C 3.605252 4.499710 5.723724 6.302328 5.712561 24 C 4.255460 4.977797 6.054877 6.579557 6.044572 25 C 5.633004 6.328798 7.404008 7.940601 7.393072 26 C 6.351849 7.133947 8.316298 8.906337 8.304162 27 C 5.941372 6.813219 8.081296 8.705871 8.068548 28 C 4.647981 5.574453 6.861710 7.480942 6.849321 29 H 4.648386 5.610966 6.921334 7.549748 6.908781 30 H 6.794698 7.681902 8.978396 9.622340 8.965136 31 H 7.428751 8.186206 9.355074 9.946080 9.342761 32 H 6.318445 6.914523 7.881035 8.372690 7.870871 33 H 3.944764 4.528300 5.446968 5.899219 5.438289 6 7 8 9 10 6 C 0.000000 7 H 1.083305 0.000000 8 H 2.091530 2.408136 0.000000 9 N 3.620770 4.504128 2.666175 0.000000 10 C 4.877258 5.842469 4.134252 1.472813 0.000000 11 H 5.339375 6.315858 4.676317 2.111976 1.091103 12 H 4.949069 5.971026 4.587319 2.119968 1.084613 13 H 5.629167 6.522143 4.578773 2.081132 1.086543 14 C 4.194633 4.827597 2.512528 1.473847 2.478158 15 H 3.877984 4.355167 2.052496 2.119688 3.329794 16 H 5.205086 5.862927 3.557918 2.082217 2.484851 17 H 4.415985 4.942465 2.623602 2.113739 3.025021 18 H 3.905826 4.988874 4.369225 2.671102 2.532725 19 H 3.471004 4.368265 4.987839 4.506195 4.842858 20 H 2.108094 2.545822 4.035112 4.872909 5.767784 21 N 2.437130 2.738609 4.405580 5.318837 6.255393 22 N 3.287747 3.328818 5.350633 6.414359 7.333101 23 C 4.492307 4.399043 6.464598 7.580373 8.486684 24 C 4.976301 4.920193 6.743770 7.773130 8.659390 25 C 6.327137 6.189854 8.046560 9.111443 9.978446 26 C 7.128477 6.903952 8.967101 10.135245 11.011703 27 C 6.803629 6.547426 8.761442 9.989683 10.877636 28 C 5.563148 5.356218 7.578086 8.782677 9.678701 29 H 5.596021 5.373391 7.640844 8.863959 9.750140 30 H 7.670442 7.369207 9.648222 10.920247 11.803288 31 H 8.181195 7.929658 9.981377 11.159002 12.025096 32 H 6.915855 6.805400 8.478306 9.466561 10.304471 33 H 4.531417 4.592398 6.120451 7.018868 7.892113 11 12 13 14 15 11 H 0.000000 12 H 1.784266 0.000000 13 H 1.774071 1.762315 0.000000 14 C 2.985006 3.350674 2.504359 0.000000 15 H 3.640661 4.192812 3.519320 1.085203 0.000000 16 H 2.750493 3.512123 2.228312 1.085932 1.762300 17 H 3.767886 3.717951 2.808600 1.091020 1.785012 18 H 2.705963 2.025065 3.563970 4.137862 4.573961 19 H 5.032547 4.326457 5.854630 5.839658 5.970865 20 H 6.279932 5.432846 6.593631 5.810251 5.748680 21 N 6.436639 6.127696 7.218444 6.198306 5.863817 22 N 7.574180 7.107109 8.280042 7.294371 6.974655 23 C 8.606575 8.306699 9.468849 8.417276 7.995688 24 C 8.615478 8.598845 9.667753 8.547475 8.026812 25 C 9.875669 9.927505 10.995056 9.854043 9.286207 26 C 10.986796 10.877557 12.024267 10.908381 10.371930 27 C 10.980184 10.650087 11.866071 10.807622 10.348441 28 C 9.860028 9.419909 10.644722 9.628323 9.232591 29 H 10.038813 9.413595 10.676506 9.730168 9.410989 30 H 11.946450 11.529480 12.780807 11.745449 11.305680 31 H 11.959678 11.904101 13.043964 11.912635 11.346344 32 H 10.098020 10.329164 11.321427 10.155357 9.535717 33 H 7.771013 7.919606 8.899459 7.759357 7.212310 16 17 18 19 20 16 H 0.000000 17 H 1.773278 0.000000 18 H 4.588529 4.689352 0.000000 19 H 6.538374 6.287680 2.407586 0.000000 20 H 6.784294 5.935297 4.043667 2.561803 0.000000 21 N 7.069733 6.633226 4.396971 2.721447 2.111523 22 N 8.208809 7.631877 5.357646 3.338508 2.307895 23 C 9.287773 8.835207 6.466093 4.398476 3.732743 24 C 9.324542 9.104931 6.732848 4.900600 4.684055 25 C 10.603239 10.435066 8.034918 6.170083 6.003899 26 C 11.715883 11.407432 8.963589 6.895876 6.502776 27 C 11.686908 11.194959 8.767410 6.553297 5.862180 28 C 10.538270 9.962962 7.587825 5.368535 4.490507 29 H 10.684333 9.959039 7.659120 5.399403 4.236822 30 H 12.649704 12.081837 9.658736 7.381551 6.587158 31 H 12.699821 12.433225 9.976560 7.919939 7.584743 32 H 10.830222 10.814757 8.459698 6.776794 6.817087 33 H 8.474593 8.398426 6.100724 4.560394 4.606236 21 22 23 24 25 21 N 0.000000 22 N 1.240882 0.000000 23 C 2.264394 1.425072 0.000000 24 C 2.765919 2.501040 1.400149 0.000000 25 C 4.146291 3.742672 2.404247 1.385502 0.000000 26 C 4.928242 4.199524 2.777929 2.414585 1.397378 27 C 4.671027 3.671788 2.412004 2.797499 2.417082 28 C 3.495853 2.379575 1.395202 2.425305 2.784100 29 H 3.780443 2.545246 2.139845 3.397951 3.866838 30 H 5.613560 4.526457 3.393554 3.880291 3.399746 31 H 5.994406 5.282521 3.861184 3.392717 2.152067 32 H 4.833399 4.634188 3.387822 2.140886 1.083189 33 H 2.511069 2.755708 2.152592 1.081355 2.151150 26 27 28 29 30 26 C 0.000000 27 C 1.390894 0.000000 28 C 2.405921 1.390432 0.000000 29 H 3.395743 2.159676 1.082971 0.000000 30 H 2.150450 1.082792 2.147165 2.491787 0.000000 31 H 1.083262 2.148087 3.388293 4.294723 2.477839 32 H 2.152397 3.396407 3.867273 4.950026 4.291986 33 H 3.400007 3.878803 3.401852 4.283301 4.961594 31 32 33 31 H 0.000000 32 H 2.475155 0.000000 33 H 4.292270 2.478631 0.000000 Stoichiometry C14H16N3(1+) Framework group C1[X(C14H16N3)] Deg. of freedom 93 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 0.442382 -0.636521 -0.666791 2 6 0 1.209360 -1.339892 0.399416 3 6 0 2.491702 -1.074521 0.677890 4 6 0 3.204751 -0.019226 -0.020149 5 6 0 2.481031 0.749224 -1.017879 6 6 0 1.203856 0.472105 -1.308485 7 1 0 0.685306 1.048590 -2.065004 8 1 0 2.988206 1.534854 -1.555775 9 7 0 4.464323 0.241918 0.249187 10 6 0 5.278116 -0.587230 1.154411 11 1 0 5.187256 -0.222067 2.178572 12 1 0 4.981768 -1.629200 1.100910 13 1 0 6.314614 -0.506491 0.838611 14 6 0 5.177657 1.393579 -0.331379 15 1 0 4.525179 2.257724 -0.403424 16 1 0 6.005292 1.640126 0.327015 17 1 0 5.569915 1.134220 -1.315855 18 1 0 2.988805 -1.626621 1.460050 19 1 0 0.684250 -2.107127 0.955458 20 1 0 0.191101 -1.371483 -1.448386 21 7 0 -0.831450 -0.108475 -0.100155 22 7 0 -1.831065 -0.603427 -0.643827 23 6 0 -3.094546 -0.153237 -0.162397 24 6 0 -3.265515 0.792077 0.856213 25 6 0 -4.547262 1.151733 1.240127 26 6 0 -5.658668 0.577342 0.617619 27 6 0 -5.486350 -0.361330 -0.394204 28 6 0 -4.203203 -0.727291 -0.785239 29 1 0 -4.043123 -1.455579 -1.570603 30 1 0 -6.346918 -0.806804 -0.877335 31 1 0 -6.656748 0.865119 0.924988 32 1 0 -4.687884 1.882388 2.027316 33 1 0 -2.399554 1.231358 1.332105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7186058 0.1570126 0.1564737 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 589 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 842 primitive gaussians, 589 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1071.4722603130 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 1.04D-06 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/556584/Gau-3515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18125292. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 5.87D-15 for 1297 493. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-14 for 1456 1430. Error on total polarization charges = 0.01661 SCF Done: E(RB3LYP) = -707.345189284 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 555 NBasis= 555 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 555 NOA= 60 NOB= 60 NVA= 495 NVB= 495 **** Warning!!: The largest alpha MO coefficient is 0.19331206D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.97D-14 1.00D-09 XBig12= 4.75D+02 1.18D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.97D-14 1.00D-09 XBig12= 8.01D+01 1.57D+00. 99 vectors produced by pass 2 Test12= 2.97D-14 1.00D-09 XBig12= 1.24D+00 1.22D-01. 99 vectors produced by pass 3 Test12= 2.97D-14 1.00D-09 XBig12= 5.21D-03 6.12D-03. 99 vectors produced by pass 4 Test12= 2.97D-14 1.00D-09 XBig12= 1.13D-05 2.67D-04. 92 vectors produced by pass 5 Test12= 2.97D-14 1.00D-09 XBig12= 1.82D-08 1.00D-05. 29 vectors produced by pass 6 Test12= 2.97D-14 1.00D-09 XBig12= 2.36D-11 3.83D-07. 3 vectors produced by pass 7 Test12= 2.97D-14 1.00D-09 XBig12= 2.97D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 619 with 102 vectors. Isotropic polarizability for W= 0.000000 282.63 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.42533 -14.38945 -14.38588 -10.29425 -10.24368 Alpha occ. eigenvalues -- -10.23029 -10.23022 -10.22948 -10.22936 -10.22131 Alpha occ. eigenvalues -- -10.21876 -10.21875 -10.19382 -10.19278 -10.19250 Alpha occ. eigenvalues -- -10.19047 -10.18949 -1.06641 -1.02840 -0.90303 Alpha occ. eigenvalues -- -0.87974 -0.82498 -0.80902 -0.78268 -0.76853 Alpha occ. eigenvalues -- -0.76222 -0.73665 -0.67913 -0.64738 -0.63460 Alpha occ. eigenvalues -- -0.62386 -0.59261 -0.57521 -0.54670 -0.53763 Alpha occ. eigenvalues -- -0.53162 -0.51587 -0.50631 -0.48723 -0.47947 Alpha occ. eigenvalues -- -0.47865 -0.47075 -0.45662 -0.44359 -0.44139 Alpha occ. eigenvalues -- -0.43948 -0.43634 -0.42950 -0.41634 -0.41151 Alpha occ. eigenvalues -- -0.39251 -0.38328 -0.37405 -0.36607 -0.36406 Alpha occ. eigenvalues -- -0.31477 -0.30139 -0.27655 -0.27032 -0.26001 Alpha virt. eigenvalues -- -0.12084 -0.09979 -0.03972 -0.03035 -0.00490 Alpha virt. eigenvalues -- 0.00548 0.00596 0.01503 0.01693 0.02134 Alpha virt. eigenvalues -- 0.02741 0.03226 0.03273 0.03512 0.04326 Alpha virt. eigenvalues -- 0.04491 0.04833 0.05435 0.05559 0.05905 Alpha virt. eigenvalues -- 0.06457 0.06728 0.07074 0.08035 0.08168 Alpha virt. eigenvalues -- 0.08395 0.08846 0.09427 0.09916 0.10485 Alpha virt. eigenvalues -- 0.10734 0.11417 0.11940 0.12118 0.12401 Alpha virt. eigenvalues -- 0.12536 0.13444 0.13470 0.13854 0.13948 Alpha virt. eigenvalues -- 0.14065 0.14522 0.15035 0.15388 0.15586 Alpha virt. eigenvalues -- 0.15786 0.15868 0.16271 0.16760 0.17247 Alpha virt. eigenvalues -- 0.17577 0.17655 0.18191 0.18815 0.19331 Alpha virt. eigenvalues -- 0.19585 0.19690 0.19748 0.19926 0.20410 Alpha virt. eigenvalues -- 0.20721 0.21047 0.21092 0.21430 0.21776 Alpha virt. eigenvalues -- 0.22119 0.22402 0.22770 0.23055 0.23446 Alpha virt. eigenvalues -- 0.23598 0.23806 0.24199 0.24846 0.25000 Alpha virt. eigenvalues -- 0.25360 0.25529 0.26128 0.26548 0.26826 Alpha virt. eigenvalues -- 0.27169 0.27701 0.28092 0.28214 0.28568 Alpha virt. eigenvalues -- 0.29465 0.29694 0.29951 0.30521 0.30787 Alpha virt. eigenvalues -- 0.31149 0.31650 0.31756 0.32463 0.32998 Alpha virt. eigenvalues -- 0.34272 0.34828 0.35057 0.35774 0.36822 Alpha virt. eigenvalues -- 0.37088 0.39257 0.40838 0.41639 0.42374 Alpha virt. eigenvalues -- 0.43197 0.44107 0.45508 0.46122 0.46541 Alpha virt. eigenvalues -- 0.47169 0.48125 0.48309 0.48455 0.49042 Alpha virt. eigenvalues -- 0.49688 0.50138 0.50301 0.50609 0.51107 Alpha virt. eigenvalues -- 0.51659 0.51772 0.52255 0.52476 0.52844 Alpha virt. eigenvalues -- 0.53570 0.53995 0.55365 0.56240 0.56707 Alpha virt. eigenvalues -- 0.57321 0.57976 0.58401 0.59123 0.60478 Alpha virt. eigenvalues -- 0.60698 0.61195 0.61369 0.61986 0.62843 Alpha virt. eigenvalues -- 0.63265 0.63513 0.63840 0.64124 0.64583 Alpha virt. eigenvalues -- 0.64766 0.65477 0.66400 0.67109 0.67514 Alpha virt. eigenvalues -- 0.68451 0.68665 0.68906 0.69171 0.69635 Alpha virt. eigenvalues -- 0.70069 0.70916 0.71710 0.72002 0.72160 Alpha virt. eigenvalues -- 0.72845 0.73084 0.73632 0.74249 0.75104 Alpha virt. eigenvalues -- 0.75413 0.76297 0.77808 0.77989 0.78345 Alpha virt. eigenvalues -- 0.79151 0.79639 0.79790 0.80172 0.80636 Alpha virt. eigenvalues -- 0.81135 0.81888 0.82381 0.82971 0.83185 Alpha virt. eigenvalues -- 0.83678 0.84221 0.84472 0.84982 0.85505 Alpha virt. eigenvalues -- 0.86289 0.86849 0.87723 0.90939 0.92253 Alpha virt. eigenvalues -- 0.93216 0.93694 0.94318 0.94654 0.95311 Alpha virt. eigenvalues -- 0.97182 0.97716 0.98858 1.00420 1.01467 Alpha virt. eigenvalues -- 1.01778 1.04133 1.05352 1.06733 1.07167 Alpha virt. eigenvalues -- 1.08407 1.09659 1.10579 1.11783 1.11916 Alpha virt. eigenvalues -- 1.12788 1.13483 1.14642 1.15604 1.16708 Alpha virt. eigenvalues -- 1.17283 1.19020 1.19325 1.20862 1.21761 Alpha virt. eigenvalues -- 1.22195 1.23597 1.24550 1.25135 1.26337 Alpha virt. eigenvalues -- 1.26888 1.28261 1.28767 1.30300 1.30582 Alpha virt. eigenvalues -- 1.30731 1.31159 1.31749 1.32223 1.32765 Alpha virt. eigenvalues -- 1.33361 1.34159 1.34387 1.35452 1.37533 Alpha virt. eigenvalues -- 1.38997 1.39170 1.40309 1.41220 1.43963 Alpha virt. eigenvalues -- 1.44234 1.46777 1.48270 1.48646 1.49054 Alpha virt. eigenvalues -- 1.50876 1.51428 1.52479 1.53495 1.55018 Alpha virt. eigenvalues -- 1.55461 1.55925 1.57043 1.58253 1.58751 Alpha virt. eigenvalues -- 1.59672 1.60683 1.61310 1.63729 1.65550 Alpha virt. eigenvalues -- 1.68283 1.71094 1.71976 1.73681 1.74351 Alpha virt. eigenvalues -- 1.74837 1.75884 1.77134 1.77734 1.80053 Alpha virt. eigenvalues -- 1.82931 1.83559 1.84465 1.85189 1.87043 Alpha virt. eigenvalues -- 1.87843 1.88449 1.93051 1.95301 1.96127 Alpha virt. eigenvalues -- 1.97873 1.98091 1.99373 2.02391 2.03323 Alpha virt. eigenvalues -- 2.07350 2.09695 2.11333 2.12715 2.15375 Alpha virt. eigenvalues -- 2.16789 2.19148 2.19354 2.21512 2.21860 Alpha virt. eigenvalues -- 2.23894 2.24964 2.28758 2.29298 2.30421 Alpha virt. eigenvalues -- 2.31845 2.33675 2.34020 2.34771 2.35243 Alpha virt. eigenvalues -- 2.37287 2.40755 2.41825 2.44344 2.45939 Alpha virt. eigenvalues -- 2.52229 2.52731 2.54397 2.60460 2.62092 Alpha virt. eigenvalues -- 2.62240 2.63685 2.64508 2.65129 2.66536 Alpha virt. eigenvalues -- 2.68233 2.71879 2.72731 2.73562 2.73943 Alpha virt. eigenvalues -- 2.74401 2.75495 2.76672 2.77078 2.78303 Alpha virt. eigenvalues -- 2.79332 2.82539 2.82871 2.83019 2.84947 Alpha virt. eigenvalues -- 2.85811 2.86333 2.87119 2.89756 2.90868 Alpha virt. eigenvalues -- 2.92255 2.92989 2.96990 2.97621 2.97915 Alpha virt. eigenvalues -- 3.03346 3.03836 3.05036 3.06561 3.08216 Alpha virt. eigenvalues -- 3.09334 3.10188 3.12147 3.12347 3.12953 Alpha virt. eigenvalues -- 3.13541 3.15390 3.18526 3.19468 3.20599 Alpha virt. eigenvalues -- 3.22521 3.25415 3.26716 3.27724 3.28321 Alpha virt. eigenvalues -- 3.28403 3.28748 3.29103 3.29824 3.31030 Alpha virt. eigenvalues -- 3.31501 3.32049 3.33239 3.34751 3.36348 Alpha virt. eigenvalues -- 3.37921 3.38240 3.39845 3.41779 3.42405 Alpha virt. eigenvalues -- 3.43553 3.44560 3.45828 3.46735 3.47663 Alpha virt. eigenvalues -- 3.48343 3.50267 3.51508 3.52115 3.52952 Alpha virt. eigenvalues -- 3.54313 3.55655 3.56439 3.57087 3.57542 Alpha virt. eigenvalues -- 3.58272 3.58633 3.59069 3.61039 3.61572 Alpha virt. eigenvalues -- 3.62398 3.63178 3.64178 3.64901 3.65744 Alpha virt. eigenvalues -- 3.68516 3.70187 3.71598 3.72141 3.73913 Alpha virt. eigenvalues -- 3.74212 3.74920 3.75711 3.76052 3.78753 Alpha virt. eigenvalues -- 3.80708 3.82555 3.83208 3.85112 3.86120 Alpha virt. eigenvalues -- 3.86676 3.88086 3.89577 3.89865 3.90721 Alpha virt. eigenvalues -- 3.91168 3.92830 3.94060 3.95170 3.96563 Alpha virt. eigenvalues -- 3.97123 4.01634 4.02406 4.07690 4.08832 Alpha virt. eigenvalues -- 4.10005 4.19184 4.20255 4.23870 4.24482 Alpha virt. eigenvalues -- 4.26918 4.29532 4.31355 4.41944 4.48447 Alpha virt. eigenvalues -- 4.52060 4.57717 4.62184 4.63356 4.73009 Alpha virt. eigenvalues -- 4.78191 4.79838 4.80881 4.82532 4.91788 Alpha virt. eigenvalues -- 4.93363 4.99174 5.03827 5.04157 5.06079 Alpha virt. eigenvalues -- 5.09654 5.13693 5.14828 5.17175 5.17740 Alpha virt. eigenvalues -- 5.20125 5.28575 5.42724 5.47085 5.52906 Alpha virt. eigenvalues -- 5.54866 5.73743 6.01586 23.65423 23.73053 Alpha virt. eigenvalues -- 23.89994 23.91898 23.97929 23.99130 23.99593 Alpha virt. eigenvalues -- 24.01070 24.08020 24.08401 24.08840 24.09743 Alpha virt. eigenvalues -- 24.13093 24.30099 35.53380 35.63475 35.71595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.924995 -0.685932 0.564043 -0.829853 0.353052 -0.567362 2 C -0.685932 7.820516 -1.134340 0.262891 -0.732775 0.566432 3 C 0.564043 -1.134340 7.556348 -0.264804 -0.323504 -0.596980 4 C -0.829853 0.262891 -0.264804 6.369287 -0.222872 0.291257 5 C 0.353052 -0.732775 -0.323504 -0.222872 8.068528 -1.444060 6 C -0.567362 0.566432 -0.596980 0.291257 -1.444060 7.895430 7 H -0.058372 0.017530 -0.010570 0.021534 -0.054500 0.436205 8 H 0.013635 -0.001762 0.002894 -0.079399 0.442551 -0.025520 9 N 0.002951 -0.053921 -0.145131 0.477824 -0.128486 -0.066975 10 C 0.004876 -0.043892 0.150925 -0.218900 -0.104455 0.018023 11 H 0.001877 -0.003903 0.040208 -0.040272 -0.006264 -0.003445 12 H -0.000818 0.004554 0.034685 -0.022245 -0.012518 0.001688 13 H -0.000931 0.010322 -0.005527 -0.008565 -0.000547 0.001794 14 C 0.008616 0.008556 -0.101278 -0.248763 0.200925 -0.077364 15 H -0.002851 0.003292 -0.013470 -0.028354 0.043513 -0.003342 16 H -0.001241 0.002032 -0.000331 -0.001179 -0.010284 0.011490 17 H 0.003833 -0.004019 -0.005484 -0.053370 0.049387 0.001902 18 H 0.012712 -0.032311 0.447605 -0.076598 0.001681 -0.001112 19 H -0.050307 0.436025 -0.061886 0.023174 -0.006775 0.013864 20 H 0.484538 -0.105457 0.024886 -0.013874 0.036948 -0.107471 21 N 0.059164 -0.228888 0.014987 0.061896 0.085628 -0.264783 22 N -0.183101 0.216458 -0.025694 -0.000758 -0.073611 0.254059 23 C 0.126394 -0.052915 0.024465 -0.015456 -0.008379 -0.043709 24 C -0.187013 0.109592 -0.095994 0.025061 -0.038527 0.050115 25 C -0.102581 0.022159 -0.016173 0.008101 -0.003328 0.009732 26 C 0.005906 -0.002431 0.001999 -0.000602 0.001408 -0.001411 27 C -0.016593 0.001729 -0.001062 0.000564 -0.001940 0.003933 28 C 0.126272 -0.091747 0.084326 -0.018763 0.032440 -0.026445 29 H -0.002442 0.000420 0.000184 0.000015 0.000196 0.000574 30 H 0.000022 -0.000003 -0.000004 0.000000 -0.000003 0.000005 31 H 0.000021 -0.000001 0.000001 0.000000 0.000001 -0.000001 32 H -0.000551 0.000150 -0.000017 0.000015 -0.000011 0.000164 33 H 0.008141 -0.002908 0.000155 -0.000233 -0.000115 -0.002590 7 8 9 10 11 12 1 C -0.058372 0.013635 0.002951 0.004876 0.001877 -0.000818 2 C 0.017530 -0.001762 -0.053921 -0.043892 -0.003903 0.004554 3 C -0.010570 0.002894 -0.145131 0.150925 0.040208 0.034685 4 C 0.021534 -0.079399 0.477824 -0.218900 -0.040272 -0.022245 5 C -0.054500 0.442551 -0.128486 -0.104455 -0.006264 -0.012518 6 C 0.436205 -0.025520 -0.066975 0.018023 -0.003445 0.001688 7 H 0.509232 -0.007185 -0.000105 -0.000010 -0.000001 -0.000001 8 H -0.007185 0.518436 -0.000367 0.000322 0.000019 0.000037 9 N -0.000105 -0.000367 6.281129 0.347742 -0.019677 -0.029648 10 C -0.000010 0.000322 0.347742 5.046360 0.421517 0.400556 11 H -0.000001 0.000019 -0.019677 0.421517 0.481803 -0.027360 12 H -0.000001 0.000037 -0.029648 0.400556 -0.027360 0.506473 13 H -0.000000 -0.000002 -0.035204 0.403159 -0.025436 -0.018801 14 C 0.000389 0.000001 0.356764 -0.084043 -0.007758 -0.002321 15 H 0.000056 -0.002511 -0.027322 -0.003111 0.000346 -0.000498 16 H -0.000002 0.000563 -0.034608 0.007784 0.002067 0.000446 17 H 0.000017 -0.001045 -0.020070 -0.007262 -0.000584 0.000193 18 H 0.000076 -0.000295 -0.000172 0.000276 -0.000878 -0.001783 19 H -0.000297 0.000074 -0.000143 0.000139 0.000008 0.000044 20 H -0.002818 -0.000264 0.000712 0.000156 0.000004 -0.000019 21 N 0.008549 -0.000049 0.002868 0.001749 -0.000025 0.000025 22 N -0.003585 0.000087 -0.002405 -0.000740 0.000001 -0.000008 23 C -0.000912 -0.000137 0.000049 0.000051 0.000009 -0.000003 24 C 0.001314 0.000225 -0.000036 -0.000124 -0.000010 -0.000001 25 C 0.000246 0.000008 0.000066 0.000008 -0.000001 -0.000000 26 C -0.000045 -0.000000 -0.000001 -0.000000 -0.000000 0.000000 27 C 0.000045 -0.000000 0.000001 0.000005 0.000000 -0.000000 28 C -0.001875 -0.000069 0.000057 0.000117 0.000001 0.000001 29 H 0.000003 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 33 H 0.000004 0.000000 0.000001 0.000002 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000931 0.008616 -0.002851 -0.001241 0.003833 0.012712 2 C 0.010322 0.008556 0.003292 0.002032 -0.004019 -0.032311 3 C -0.005527 -0.101278 -0.013470 -0.000331 -0.005484 0.447605 4 C -0.008565 -0.248763 -0.028354 -0.001179 -0.053370 -0.076598 5 C -0.000547 0.200925 0.043513 -0.010284 0.049387 0.001681 6 C 0.001794 -0.077364 -0.003342 0.011490 0.001902 -0.001112 7 H -0.000000 0.000389 0.000056 -0.000002 0.000017 0.000076 8 H -0.000002 0.000001 -0.002511 0.000563 -0.001045 -0.000295 9 N -0.035204 0.356764 -0.027322 -0.034608 -0.020070 -0.000172 10 C 0.403159 -0.084043 -0.003111 0.007784 -0.007262 0.000276 11 H -0.025436 -0.007758 0.000346 0.002067 -0.000584 -0.000878 12 H -0.018801 -0.002321 -0.000498 0.000446 0.000193 -0.001783 13 H 0.498644 0.008454 0.000267 -0.002740 0.002178 0.000518 14 C 0.008454 5.052256 0.406394 0.400141 0.416990 -0.000009 15 H 0.000267 0.406394 0.504691 -0.018835 -0.028873 0.000030 16 H -0.002740 0.400141 -0.018835 0.496460 -0.023879 -0.000002 17 H 0.002178 0.416990 -0.028873 -0.023879 0.482214 0.000026 18 H 0.000518 -0.000009 0.000030 -0.000002 0.000026 0.519601 19 H -0.000001 0.000037 -0.000001 -0.000000 -0.000001 -0.007210 20 H -0.000001 0.000105 0.000011 0.000001 -0.000010 -0.000273 21 N 0.000003 0.002943 0.000026 -0.000001 -0.000016 -0.000226 22 N 0.000000 -0.002196 -0.000014 0.000002 0.000004 0.000094 23 C -0.000001 -0.000683 0.000009 0.000001 -0.000001 -0.000262 24 C 0.000002 0.000889 -0.000004 -0.000001 0.000000 0.000345 25 C 0.000000 0.000193 0.000001 -0.000000 -0.000000 0.000018 26 C -0.000000 -0.000003 -0.000000 0.000000 0.000000 -0.000000 27 C -0.000000 -0.000004 -0.000000 -0.000000 0.000000 -0.000001 28 C -0.000000 -0.000431 0.000000 0.000000 0.000000 -0.000125 29 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 30 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000000 -0.000003 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.050307 0.484538 0.059164 -0.183101 0.126394 -0.187013 2 C 0.436025 -0.105457 -0.228888 0.216458 -0.052915 0.109592 3 C -0.061886 0.024886 0.014987 -0.025694 0.024465 -0.095994 4 C 0.023174 -0.013874 0.061896 -0.000758 -0.015456 0.025061 5 C -0.006775 0.036948 0.085628 -0.073611 -0.008379 -0.038527 6 C 0.013864 -0.107471 -0.264783 0.254059 -0.043709 0.050115 7 H -0.000297 -0.002818 0.008549 -0.003585 -0.000912 0.001314 8 H 0.000074 -0.000264 -0.000049 0.000087 -0.000137 0.000225 9 N -0.000143 0.000712 0.002868 -0.002405 0.000049 -0.000036 10 C 0.000139 0.000156 0.001749 -0.000740 0.000051 -0.000124 11 H 0.000008 0.000004 -0.000025 0.000001 0.000009 -0.000010 12 H 0.000044 -0.000019 0.000025 -0.000008 -0.000003 -0.000001 13 H -0.000001 -0.000001 0.000003 0.000000 -0.000001 0.000002 14 C 0.000037 0.000105 0.002943 -0.002196 -0.000683 0.000889 15 H -0.000001 0.000011 0.000026 -0.000014 0.000009 -0.000004 16 H -0.000000 0.000001 -0.000001 0.000002 0.000001 -0.000001 17 H -0.000001 -0.000010 -0.000016 0.000004 -0.000001 0.000000 18 H -0.007210 -0.000273 -0.000226 0.000094 -0.000262 0.000345 19 H 0.508833 -0.002418 0.008278 -0.004770 -0.000756 0.000560 20 H -0.002418 0.527826 0.051884 -0.054808 0.007980 -0.001012 21 N 0.008278 0.051884 7.209454 -0.124023 0.033258 0.235103 22 N -0.004770 -0.054808 -0.124023 7.052850 0.386400 -0.194003 23 C -0.000756 0.007980 0.033258 0.386400 7.000494 0.563221 24 C 0.000560 -0.001012 0.235103 -0.194003 0.563221 6.935381 25 C 0.000180 0.001579 0.213528 -0.103224 -0.035009 -0.191898 26 C -0.000043 -0.000270 -0.032372 0.011501 -0.582655 0.050662 27 C 0.000057 -0.000299 0.004497 0.014119 0.098153 -0.325868 28 C -0.001280 -0.006738 -0.509630 0.003058 -1.385554 -1.432725 29 H 0.000003 0.000053 0.004240 0.014713 -0.104998 -0.002007 30 H -0.000000 -0.000000 0.000044 -0.000938 0.023179 -0.000484 31 H 0.000000 0.000000 -0.000056 0.000537 -0.010090 0.030455 32 H -0.000000 0.000000 0.000050 0.000044 0.027659 -0.109221 33 H 0.000007 -0.000002 0.014164 -0.015271 -0.096690 0.503596 25 26 27 28 29 30 1 C -0.102581 0.005906 -0.016593 0.126272 -0.002442 0.000022 2 C 0.022159 -0.002431 0.001729 -0.091747 0.000420 -0.000003 3 C -0.016173 0.001999 -0.001062 0.084326 0.000184 -0.000004 4 C 0.008101 -0.000602 0.000564 -0.018763 0.000015 0.000000 5 C -0.003328 0.001408 -0.001940 0.032440 0.000196 -0.000003 6 C 0.009732 -0.001411 0.003933 -0.026445 0.000574 0.000005 7 H 0.000246 -0.000045 0.000045 -0.001875 0.000003 -0.000000 8 H 0.000008 -0.000000 -0.000000 -0.000069 0.000000 0.000000 9 N 0.000066 -0.000001 0.000001 0.000057 -0.000000 -0.000000 10 C 0.000008 -0.000000 0.000005 0.000117 0.000000 -0.000000 11 H -0.000001 -0.000000 0.000000 0.000001 0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 C 0.000193 -0.000003 -0.000004 -0.000431 0.000000 -0.000000 15 H 0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 H 0.000018 -0.000000 -0.000001 -0.000125 0.000000 0.000000 19 H 0.000180 -0.000043 0.000057 -0.001280 0.000003 -0.000000 20 H 0.001579 -0.000270 -0.000299 -0.006738 0.000053 -0.000000 21 N 0.213528 -0.032372 0.004497 -0.509630 0.004240 0.000044 22 N -0.103224 0.011501 0.014119 0.003058 0.014713 -0.000938 23 C -0.035009 -0.582655 0.098153 -1.385554 -0.104998 0.023179 24 C -0.191898 0.050662 -0.325868 -1.432725 -0.002007 -0.000484 25 C 6.495157 0.153281 0.575370 -1.082037 -0.004303 0.021191 26 C 0.153281 5.334064 0.112176 0.671252 0.020146 -0.071095 27 C 0.575370 0.112176 5.594504 -0.295021 -0.061397 0.452706 28 C -1.082037 0.671252 -0.295021 9.609214 0.493229 -0.079649 29 H -0.004303 0.020146 -0.061397 0.493229 0.527641 -0.004998 30 H 0.021191 -0.071095 0.452706 -0.079649 -0.004998 0.550569 31 H -0.080103 0.461228 -0.082340 0.025100 -0.000316 -0.005055 32 H 0.490569 -0.084850 0.034193 -0.014373 0.000080 -0.000347 33 H -0.084139 0.026479 -0.009073 0.009567 -0.000310 0.000083 31 32 33 1 C 0.000021 -0.000551 0.008141 2 C -0.000001 0.000150 -0.002908 3 C 0.000001 -0.000017 0.000155 4 C 0.000000 0.000015 -0.000233 5 C 0.000001 -0.000011 -0.000115 6 C -0.000001 0.000164 -0.002590 7 H 0.000000 -0.000000 0.000004 8 H -0.000000 0.000000 0.000000 9 N 0.000000 -0.000000 0.000001 10 C 0.000000 0.000000 0.000002 11 H -0.000000 0.000000 0.000000 12 H -0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 14 C 0.000000 0.000000 -0.000003 15 H 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 0.000007 20 H 0.000000 0.000000 -0.000002 21 N -0.000056 0.000050 0.014164 22 N 0.000537 0.000044 -0.015271 23 C -0.010090 0.027659 -0.096690 24 C 0.030455 -0.109221 0.503596 25 C -0.080103 0.490569 -0.084139 26 C 0.461228 -0.084850 0.026479 27 C -0.082340 0.034193 -0.009073 28 C 0.025100 -0.014373 0.009567 29 H -0.000316 0.000080 -0.000310 30 H -0.005055 -0.000347 0.000083 31 H 0.549026 -0.004783 -0.000328 32 H -0.004783 0.551843 -0.005047 33 H -0.000328 -0.005047 0.525091 Mulliken charges: 1 1 C -0.011098 2 C -0.305454 3 C -0.145460 4 C 0.603237 5 C -0.143303 6 C -0.324096 7 H 0.145077 8 H 0.139754 9 N 0.094106 10 C -0.341229 11 H 0.187754 12 H 0.167322 13 H 0.172415 14 C -0.338798 15 H 0.170547 16 H 0.172119 17 H 0.187870 18 H 0.138274 19 H 0.144607 20 H 0.159050 21 N 0.147728 22 N -0.164779 23 C 0.046887 24 C 0.072406 25 C -0.288592 26 C -0.074323 27 C -0.098452 28 C -0.108174 29 H 0.119272 30 H 0.114776 31 H 0.116706 32 H 0.114432 33 H 0.129418 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147952 2 C -0.160847 3 C -0.007187 4 C 0.603237 5 C -0.003549 6 C -0.179018 9 N 0.094106 10 C 0.186262 14 C 0.191738 21 N 0.147728 22 N -0.164779 23 C 0.046887 24 C 0.201824 25 C -0.174160 26 C 0.042383 27 C 0.016324 28 C 0.011098 APT charges: 1 1 C -0.020390 2 C 0.227398 3 C -0.450515 4 C 1.158879 5 C -0.454130 6 C 0.232459 7 H 0.078126 8 H 0.086268 9 N -0.793387 10 C 0.282256 11 H 0.014847 12 H 0.027634 13 H 0.035795 14 C 0.288995 15 H 0.022589 16 H 0.037747 17 H 0.016700 18 H 0.086147 19 H 0.078778 20 H 0.012719 21 N -0.245501 22 N 0.359229 23 C -0.191886 24 C -0.026260 25 C -0.159536 26 C 0.028361 27 C -0.101884 28 C 0.045627 29 H 0.079786 30 H 0.046315 31 H 0.050517 32 H 0.042498 33 H 0.103819 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007670 2 C 0.306176 3 C -0.364368 4 C 1.158879 5 C -0.367863 6 C 0.310584 9 N -0.793387 10 C 0.360531 14 C 0.366032 21 N -0.245501 22 N 0.359229 23 C -0.191886 24 C 0.077559 25 C -0.117038 26 C 0.078878 27 C -0.055569 28 C 0.125413 Electronic spatial extent (au): = 6843.7117 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.3357 Y= 0.3643 Z= 0.3557 Tot= 14.3448 Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6708 YY= -89.4213 ZZ= -90.4955 XY= 3.2341 XZ= 3.4818 YZ= -2.4742 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 62.4195 YY= -30.6726 ZZ= -31.7468 XY= 3.2341 XZ= 3.4818 YZ= -2.4742 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 299.6695 YYY= 0.9013 ZZZ= 0.9346 XYY= 37.1477 XXY= 36.9718 XXZ= 40.0487 XZZ= 28.5021 YZZ= 4.5493 YYZ= 4.2515 XYZ= -36.4968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5080.8609 YYYY= -518.7089 ZZZZ= -493.4413 XXXY= 136.8142 XXXZ= 154.6248 YYYX= 28.7125 YYYZ= -12.4419 ZZZX= 23.5943 ZZZY= -5.2474 XXYY= -1345.6516 XXZZ= -1348.5746 YYZZ= -148.3420 XXYZ= 33.3273 YYXZ= -5.6849 ZZXY= -9.5252 N-N= 1.071472260313D+03 E-N=-3.769393117516D+03 KE= 7.042824101162D+02 Exact polarizability: 451.221 17.580 197.332 18.674 15.708 199.344 Approx polarizability: 468.956 26.172 228.980 27.730 25.957 232.759 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -19.4861 -3.6690 0.0002 0.0005 0.0007 7.5065 Low frequencies --- 15.0969 21.5102 37.6345 Diagonal vibrational polarizability: 61.5458624 53.6234023 53.4128585 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 -- 13.9251 21.4871 36.4320 Red. masses -- 3.4220 4.6019 3.4733 Frc consts -- 0.0004 0.0013 0.0027 IR Inten -- 0.0435 1.2034 0.9965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.05 0.00 -0.11 -0.12 -0.00 0.09 -0.09 2 6 0.01 -0.00 0.08 0.00 -0.12 -0.13 -0.08 0.11 -0.03 3 6 0.01 0.02 0.06 -0.02 -0.08 -0.08 -0.09 0.06 0.03 4 6 -0.00 -0.01 0.00 -0.04 -0.03 -0.01 0.00 -0.01 0.01 5 6 -0.01 -0.06 -0.04 -0.01 -0.07 -0.06 0.09 -0.03 -0.07 6 6 -0.01 -0.09 -0.01 0.01 -0.11 -0.12 0.08 0.03 -0.11 7 1 -0.02 -0.13 -0.04 0.03 -0.14 -0.15 0.14 0.03 -0.15 8 1 -0.02 -0.09 -0.08 -0.01 -0.07 -0.05 0.15 -0.08 -0.08 9 7 -0.00 0.03 -0.02 -0.08 0.07 0.08 0.00 -0.05 0.04 10 6 0.02 0.11 0.03 -0.07 0.14 0.14 -0.06 0.02 0.16 11 1 0.10 0.25 -0.01 -0.11 0.18 0.12 0.07 0.26 0.08 12 1 -0.02 0.11 0.18 -0.03 0.12 0.18 -0.22 0.05 0.41 13 1 0.00 0.03 -0.05 -0.07 0.16 0.16 -0.07 -0.21 0.06 14 6 -0.03 0.01 -0.11 -0.14 0.14 0.15 0.06 -0.12 -0.03 15 1 -0.02 0.02 -0.04 -0.19 0.11 0.20 0.15 -0.04 0.10 16 1 0.04 -0.01 -0.20 -0.15 0.15 0.16 0.19 -0.24 -0.16 17 1 -0.14 -0.01 -0.15 -0.13 0.22 0.13 -0.12 -0.13 -0.10 18 1 0.02 0.07 0.08 -0.03 -0.09 -0.08 -0.16 0.08 0.09 19 1 0.02 0.02 0.12 0.01 -0.16 -0.17 -0.14 0.15 -0.02 20 1 -0.00 -0.10 0.08 -0.03 -0.10 -0.12 -0.00 0.07 -0.07 21 7 0.00 -0.04 0.03 0.03 -0.08 -0.08 0.00 0.16 -0.15 22 7 0.00 -0.01 0.01 -0.00 -0.04 -0.05 -0.00 0.01 -0.02 23 6 0.00 -0.00 0.00 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 0.00 -0.14 0.13 0.10 0.01 -0.01 0.00 -0.04 0.03 25 6 0.00 -0.12 0.12 0.13 0.06 0.04 0.00 -0.08 0.07 26 6 0.00 0.04 -0.03 0.09 0.09 0.09 0.00 -0.08 0.08 27 6 0.00 0.17 -0.15 0.01 0.07 0.09 -0.00 -0.05 0.05 28 6 -0.00 0.15 -0.13 -0.01 0.03 0.04 -0.00 -0.02 0.01 29 1 -0.00 0.24 -0.22 -0.07 0.01 0.05 -0.00 0.00 -0.00 30 1 0.00 0.29 -0.26 -0.02 0.09 0.13 -0.00 -0.06 0.06 31 1 0.00 0.05 -0.04 0.11 0.12 0.13 0.00 -0.12 0.12 32 1 0.01 -0.23 0.22 0.18 0.07 0.03 0.00 -0.11 0.11 33 1 0.00 -0.27 0.25 0.13 -0.01 -0.05 0.00 -0.04 0.03 4 5 6 A A A Frequencies -- 58.0878 86.2327 101.1837 Red. masses -- 1.2632 5.0044 2.8273 Frc consts -- 0.0025 0.0219 0.0171 IR Inten -- 0.1418 0.7822 4.6563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.06 0.06 0.00 -0.04 -0.03 2 6 -0.00 0.03 0.01 0.02 -0.04 0.06 -0.03 0.04 0.05 3 6 -0.00 0.04 0.01 0.02 -0.01 0.05 -0.06 0.10 0.11 4 6 -0.01 0.03 -0.02 -0.00 -0.01 0.01 -0.04 0.08 0.08 5 6 0.00 -0.01 -0.05 -0.02 -0.05 0.00 -0.06 0.08 0.09 6 6 0.00 -0.02 -0.04 -0.02 -0.06 0.03 -0.02 0.01 0.02 7 1 0.01 -0.05 -0.07 -0.04 -0.08 0.03 -0.02 -0.02 -0.00 8 1 0.00 -0.03 -0.08 -0.04 -0.05 -0.02 -0.08 0.12 0.12 9 7 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.02 10 6 -0.06 -0.03 0.01 -0.02 0.05 0.06 0.03 -0.05 -0.10 11 1 -0.34 -0.26 0.07 -0.17 -0.01 0.06 0.37 0.09 -0.12 12 1 0.12 -0.07 -0.27 0.09 0.02 -0.02 -0.19 0.00 0.10 13 1 -0.00 0.21 0.26 0.01 0.16 0.18 -0.03 -0.30 -0.38 14 6 0.05 -0.02 0.02 0.01 -0.04 -0.07 0.03 -0.02 0.01 15 1 -0.01 -0.10 -0.38 -0.00 -0.07 -0.22 0.03 -0.05 -0.20 16 1 -0.20 0.21 0.26 -0.04 0.06 -0.04 -0.09 0.07 0.13 17 1 0.42 -0.17 0.21 0.09 -0.15 -0.01 0.22 -0.13 0.11 18 1 0.00 0.06 0.02 0.04 0.01 0.05 -0.09 0.17 0.18 19 1 -0.00 0.05 0.03 0.05 -0.04 0.08 -0.03 0.05 0.06 20 1 -0.00 -0.02 0.01 0.00 -0.07 0.06 0.08 -0.06 -0.03 21 7 0.00 0.02 -0.02 -0.00 -0.09 0.08 -0.03 -0.08 -0.08 22 7 0.00 -0.02 0.02 0.00 0.23 -0.21 -0.02 -0.08 -0.10 23 6 0.00 -0.01 0.01 0.00 0.18 -0.16 -0.00 -0.05 -0.07 24 6 0.00 -0.03 0.03 0.00 0.12 -0.11 0.08 -0.05 -0.06 25 6 0.01 -0.02 0.03 0.00 -0.05 0.05 0.11 -0.00 0.01 26 6 0.00 0.00 0.01 0.00 -0.18 0.17 0.06 0.04 0.06 27 6 0.00 0.02 -0.01 0.00 -0.09 0.08 -0.02 0.04 0.05 28 6 -0.00 0.01 -0.00 0.00 0.11 -0.10 -0.05 -0.01 -0.02 29 1 -0.00 0.02 -0.01 0.00 0.17 -0.16 -0.12 -0.01 -0.03 30 1 -0.00 0.04 -0.02 -0.00 -0.17 0.16 -0.06 0.07 0.09 31 1 0.01 0.01 0.00 0.00 -0.34 0.32 0.09 0.07 0.11 32 1 0.01 -0.04 0.04 0.00 -0.10 0.09 0.18 0.00 0.02 33 1 0.01 -0.05 0.05 0.00 0.21 -0.19 0.12 -0.08 -0.10 7 8 9 A A A Frequencies -- 102.0685 123.5851 182.9105 Red. masses -- 1.6884 1.9211 4.5224 Frc consts -- 0.0104 0.0173 0.0891 IR Inten -- 0.2307 1.6988 4.2623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.01 0.02 0.02 -0.11 -0.11 2 6 -0.01 0.01 0.02 -0.02 0.07 0.10 -0.01 -0.11 -0.10 3 6 0.01 -0.03 -0.01 -0.02 0.05 0.07 -0.09 0.06 0.07 4 6 0.02 -0.04 -0.02 -0.01 0.00 0.01 -0.12 0.09 0.09 5 6 0.03 -0.07 -0.06 0.02 -0.04 -0.03 -0.10 0.08 0.06 6 6 0.02 -0.05 -0.04 0.03 -0.07 -0.06 -0.02 -0.09 -0.11 7 1 0.04 -0.09 -0.08 0.05 -0.14 -0.13 -0.00 -0.17 -0.17 8 1 0.05 -0.13 -0.11 0.04 -0.08 -0.07 -0.12 0.14 0.13 9 7 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.10 0.04 0.05 10 6 0.08 -0.00 -0.07 0.00 -0.10 -0.10 -0.09 -0.06 -0.07 11 1 0.41 0.21 -0.11 -0.13 -0.35 -0.02 0.08 -0.07 -0.05 12 1 -0.12 0.04 0.20 0.11 -0.12 -0.37 -0.20 -0.03 -0.05 13 1 0.01 -0.24 -0.35 0.02 0.08 0.02 -0.12 -0.17 -0.20 14 6 -0.02 0.06 0.11 -0.08 0.08 0.07 -0.03 -0.06 -0.06 15 1 -0.12 -0.04 -0.13 -0.07 0.13 0.43 0.03 -0.02 -0.13 16 1 -0.23 0.22 0.33 0.10 -0.11 -0.09 -0.01 -0.06 -0.09 17 1 0.30 0.04 0.24 -0.35 0.29 -0.09 -0.06 -0.18 -0.04 18 1 -0.01 -0.02 0.00 -0.02 0.11 0.12 -0.11 0.13 0.13 19 1 -0.03 0.05 0.06 -0.06 0.14 0.17 0.01 -0.18 -0.19 20 1 -0.04 -0.02 0.04 0.02 -0.07 0.08 -0.13 -0.07 -0.08 21 7 0.00 0.05 0.01 0.01 0.05 -0.05 0.12 0.02 0.04 22 7 -0.00 0.04 0.02 0.01 0.00 -0.01 0.07 0.08 0.09 23 6 -0.01 0.04 0.01 0.01 0.02 -0.02 0.10 0.09 0.10 24 6 -0.04 0.03 0.01 0.02 0.01 -0.01 0.00 0.08 0.09 25 6 -0.05 -0.01 0.01 0.02 -0.01 0.01 -0.05 0.00 0.00 26 6 -0.03 -0.03 -0.00 0.02 -0.02 0.02 0.02 -0.06 -0.07 27 6 -0.00 -0.02 -0.01 0.01 -0.01 0.00 0.13 -0.06 -0.06 28 6 0.01 0.02 -0.00 0.01 0.01 -0.02 0.17 0.03 0.03 29 1 0.03 0.02 -0.00 0.01 0.01 -0.02 0.28 0.04 0.04 30 1 0.01 -0.04 -0.02 0.01 -0.01 0.01 0.18 -0.10 -0.11 31 1 -0.04 -0.07 -0.00 0.02 -0.04 0.04 -0.01 -0.12 -0.13 32 1 -0.08 -0.02 0.01 0.02 -0.03 0.02 -0.15 -0.01 -0.01 33 1 -0.06 0.05 0.03 0.02 0.00 -0.02 -0.05 0.13 0.14 10 11 12 A A A Frequencies -- 230.0532 258.7256 292.2505 Red. masses -- 4.8964 3.5157 4.2117 Frc consts -- 0.1527 0.1387 0.2119 IR Inten -- 2.4349 2.3377 0.7694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 0.11 -0.01 0.02 -0.00 0.00 0.07 -0.04 2 6 -0.11 0.07 0.09 -0.05 -0.04 0.01 -0.04 0.01 -0.03 3 6 -0.07 -0.05 -0.03 -0.02 -0.13 0.02 -0.05 -0.02 0.07 4 6 -0.08 -0.09 -0.09 -0.02 -0.06 0.11 -0.01 -0.04 0.09 5 6 -0.06 -0.02 -0.06 0.00 -0.01 0.15 0.07 -0.07 0.01 6 6 -0.11 0.12 0.09 0.04 -0.01 0.05 0.05 0.04 -0.02 7 1 -0.18 0.19 0.19 0.08 0.03 0.04 0.14 0.03 -0.08 8 1 -0.03 -0.07 -0.08 0.00 0.01 0.20 0.15 -0.17 -0.06 9 7 -0.10 -0.08 -0.09 -0.02 0.01 0.05 -0.02 0.01 0.08 10 6 -0.13 0.01 0.01 0.15 0.07 -0.04 0.11 0.02 -0.03 11 1 -0.10 0.17 -0.04 0.05 -0.08 0.01 0.08 -0.13 0.02 12 1 -0.17 0.02 0.17 0.35 0.01 -0.18 0.23 -0.02 -0.17 13 1 -0.13 -0.08 -0.01 0.13 0.33 -0.01 0.09 0.19 -0.04 14 6 -0.15 -0.01 0.00 -0.13 -0.01 -0.12 -0.11 -0.01 -0.07 15 1 -0.24 -0.09 -0.10 -0.21 -0.10 -0.35 -0.17 -0.07 -0.20 16 1 -0.28 0.09 0.12 -0.21 0.23 -0.11 -0.14 0.16 -0.09 17 1 0.02 0.02 0.06 -0.02 -0.17 -0.04 -0.07 -0.12 -0.03 18 1 -0.04 -0.07 -0.06 0.00 -0.25 -0.07 -0.09 -0.03 0.09 19 1 -0.17 0.15 0.14 -0.07 -0.09 -0.08 -0.10 0.02 -0.08 20 1 -0.03 0.13 0.09 -0.01 0.01 0.01 0.00 0.11 -0.08 21 7 0.01 0.06 0.09 -0.00 0.19 -0.16 -0.01 -0.04 0.05 22 7 0.07 0.02 0.01 0.00 -0.09 0.08 0.00 0.23 -0.21 23 6 0.10 -0.03 -0.02 0.00 0.03 -0.03 -0.00 -0.04 0.03 24 6 0.14 -0.03 -0.02 0.01 0.05 -0.05 0.00 -0.14 0.12 25 6 0.16 -0.02 -0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 26 6 0.17 -0.03 -0.04 0.01 -0.04 0.04 0.00 0.13 -0.11 27 6 0.14 -0.04 -0.04 0.01 0.01 -0.02 -0.00 -0.05 0.05 28 6 0.13 -0.04 -0.04 0.00 0.03 -0.04 -0.01 -0.11 0.10 29 1 0.16 -0.04 -0.04 0.00 0.02 -0.03 -0.01 -0.13 0.12 30 1 0.13 -0.02 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.07 31 1 0.17 -0.02 -0.04 0.01 -0.11 0.11 0.00 0.32 -0.29 32 1 0.15 -0.02 -0.03 0.01 -0.05 0.04 0.01 0.04 -0.04 33 1 0.16 -0.05 -0.04 0.01 0.04 -0.05 0.00 -0.20 0.17 13 14 15 A A A Frequencies -- 336.0461 355.0784 417.6253 Red. masses -- 3.4989 3.5429 2.8705 Frc consts -- 0.2328 0.2632 0.2950 IR Inten -- 11.9250 3.4009 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.08 -0.03 -0.04 0.10 0.00 0.00 -0.00 2 6 0.02 -0.02 -0.06 0.00 0.01 0.12 -0.00 -0.00 -0.00 3 6 0.01 -0.02 -0.05 0.09 -0.13 -0.16 -0.00 0.00 -0.00 4 6 -0.03 0.07 0.05 -0.01 0.04 -0.02 -0.00 0.00 -0.00 5 6 0.06 -0.09 -0.13 -0.10 0.08 0.07 0.00 0.00 -0.00 6 6 0.00 0.03 -0.02 -0.03 -0.15 -0.04 0.00 0.00 0.00 7 1 0.04 -0.04 -0.10 -0.05 -0.26 -0.11 0.00 0.00 0.00 8 1 0.15 -0.25 -0.30 -0.19 0.18 0.14 0.00 0.00 0.00 9 7 -0.08 0.17 0.22 -0.03 0.08 0.04 -0.00 -0.00 -0.00 10 6 -0.01 -0.06 -0.05 -0.06 0.00 -0.01 0.00 0.00 -0.00 11 1 0.23 -0.25 0.04 0.03 0.02 -0.00 -0.00 -0.00 -0.00 12 1 -0.13 -0.02 -0.19 -0.13 0.03 0.02 0.00 -0.00 -0.00 13 1 -0.07 -0.11 -0.23 -0.07 -0.10 -0.06 0.00 0.00 -0.00 14 6 0.03 -0.03 -0.04 0.11 -0.01 0.02 -0.00 0.00 -0.00 15 1 0.15 0.05 -0.12 0.24 0.09 0.03 -0.00 -0.00 -0.00 16 1 0.14 -0.05 -0.18 0.18 -0.14 -0.03 -0.00 0.00 -0.00 17 1 -0.13 -0.28 -0.04 0.02 -0.09 -0.00 -0.00 0.00 -0.00 18 1 0.04 -0.10 -0.13 0.19 -0.26 -0.32 -0.00 -0.00 -0.00 19 1 0.06 -0.13 -0.16 0.06 0.02 0.18 -0.00 -0.00 -0.00 20 1 -0.08 0.15 0.05 -0.08 -0.17 0.23 0.00 -0.00 0.00 21 7 -0.04 0.01 0.14 -0.02 0.16 -0.07 0.00 0.01 -0.01 22 7 0.01 -0.03 0.07 0.00 0.10 -0.06 0.00 -0.03 0.03 23 6 -0.02 -0.05 -0.03 -0.01 0.02 -0.05 0.00 -0.01 0.01 24 6 0.02 -0.01 -0.08 0.02 -0.08 0.04 -0.00 -0.14 0.13 25 6 0.05 -0.00 -0.02 0.03 -0.02 0.01 0.00 0.16 -0.15 26 6 0.03 -0.03 0.05 0.03 0.07 -0.06 -0.00 -0.02 0.02 27 6 -0.02 0.03 -0.01 0.00 -0.04 0.03 -0.00 -0.13 0.13 28 6 -0.03 -0.00 -0.06 -0.01 -0.06 0.02 0.00 0.16 -0.15 29 1 -0.07 0.01 -0.09 -0.02 -0.11 0.06 0.00 0.36 -0.33 30 1 -0.04 0.07 -0.00 -0.01 -0.07 0.08 -0.00 -0.31 0.29 31 1 0.04 -0.06 0.12 0.03 0.16 -0.13 -0.00 -0.07 0.06 32 1 0.09 0.01 -0.02 0.04 -0.05 0.04 0.00 0.33 -0.31 33 1 0.05 -0.00 -0.14 0.03 -0.16 0.08 -0.00 -0.33 0.30 16 17 18 A A A Frequencies -- 423.3441 429.5250 449.3202 Red. masses -- 4.0405 3.4893 3.5352 Frc consts -- 0.4266 0.3793 0.4205 IR Inten -- 16.7454 0.9331 2.0328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 -0.15 -0.00 -0.05 -0.04 -0.05 0.04 2 6 0.00 -0.10 -0.12 -0.13 0.07 -0.02 0.01 -0.18 -0.05 3 6 -0.06 0.07 0.08 -0.10 0.00 -0.05 -0.05 0.05 0.12 4 6 -0.03 0.05 0.08 0.00 -0.01 -0.01 0.01 -0.01 -0.00 5 6 -0.04 0.03 0.06 -0.08 -0.04 -0.01 0.03 -0.16 -0.08 6 6 0.02 -0.09 -0.08 -0.10 -0.02 -0.04 -0.07 0.03 0.19 7 1 0.10 -0.22 -0.24 -0.05 -0.00 -0.05 -0.17 0.20 0.40 8 1 -0.01 -0.03 0.00 -0.09 -0.01 0.01 0.03 -0.18 -0.13 9 7 0.07 -0.11 -0.15 0.02 0.01 0.04 0.01 0.07 -0.04 10 6 0.05 0.04 0.01 0.20 0.08 -0.00 -0.05 0.03 -0.06 11 1 -0.12 0.15 -0.04 0.11 -0.02 0.03 -0.04 -0.02 -0.04 12 1 0.15 0.00 0.09 0.44 0.01 -0.09 -0.09 0.05 -0.12 13 1 0.08 0.11 0.13 0.18 0.37 0.02 -0.04 -0.01 -0.03 14 6 0.04 0.01 0.04 0.15 -0.03 0.08 0.12 0.07 0.01 15 1 0.00 -0.01 0.16 0.28 0.08 0.18 0.20 0.14 0.08 16 1 -0.00 -0.06 0.12 0.24 -0.22 0.04 0.14 -0.08 0.05 17 1 0.11 0.21 0.01 0.05 -0.02 0.03 0.11 0.11 -0.00 18 1 -0.06 0.02 0.05 -0.12 -0.02 -0.04 -0.06 0.11 0.17 19 1 0.07 -0.27 -0.29 -0.15 0.14 0.05 0.11 -0.35 -0.19 20 1 -0.33 0.10 0.06 -0.14 -0.02 -0.03 -0.03 0.06 -0.07 21 7 -0.02 0.16 0.18 -0.10 -0.07 0.02 -0.03 0.11 -0.12 22 7 0.03 0.10 0.11 -0.10 -0.01 -0.01 -0.03 -0.01 -0.01 23 6 -0.05 -0.07 -0.07 -0.00 0.01 0.07 -0.00 0.10 -0.07 24 6 0.01 -0.08 -0.09 0.05 0.05 0.04 0.01 -0.00 0.04 25 6 0.08 -0.01 -0.02 0.04 0.02 -0.00 0.01 -0.03 0.03 26 6 0.05 0.02 0.02 0.08 -0.06 -0.02 0.02 0.05 -0.06 27 6 -0.04 0.01 0.00 0.07 -0.02 -0.05 0.02 -0.05 0.03 28 6 -0.08 -0.07 -0.08 0.07 0.01 -0.01 0.02 -0.01 0.02 29 1 -0.15 -0.08 -0.09 0.17 0.05 -0.02 0.05 -0.09 0.09 30 1 -0.10 0.06 0.06 0.07 0.00 -0.08 0.02 -0.13 0.10 31 1 0.07 0.05 0.06 0.07 -0.09 -0.02 0.02 0.08 -0.11 32 1 0.15 -0.01 -0.01 -0.03 0.04 -0.03 -0.02 -0.12 0.11 33 1 0.07 -0.14 -0.16 0.06 0.08 0.00 0.01 -0.11 0.13 19 20 21 A A A Frequencies -- 494.5209 511.9040 544.5472 Red. masses -- 3.5075 3.4802 2.7180 Frc consts -- 0.5054 0.5373 0.4749 IR Inten -- 9.4418 5.1606 13.0702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.03 0.10 -0.02 -0.02 -0.03 -0.10 -0.08 2 6 0.09 -0.02 -0.02 -0.03 -0.03 0.06 -0.01 -0.01 -0.02 3 6 0.05 0.16 -0.05 -0.03 -0.06 0.05 -0.01 0.05 -0.02 4 6 -0.00 0.08 -0.08 -0.10 -0.07 -0.06 0.09 -0.07 -0.11 5 6 -0.06 0.08 -0.13 -0.02 0.01 -0.06 -0.03 -0.04 -0.00 6 6 -0.10 0.01 0.01 -0.02 0.07 -0.02 -0.05 -0.05 0.07 7 1 -0.24 0.03 0.12 -0.14 0.13 0.11 -0.17 0.22 0.36 8 1 -0.18 0.13 -0.16 0.03 0.08 0.08 -0.22 0.22 0.21 9 7 -0.00 -0.09 0.10 -0.14 0.01 0.00 0.04 0.05 0.08 10 6 0.16 -0.06 0.10 0.04 0.14 -0.09 0.02 -0.05 0.04 11 1 0.21 -0.06 0.10 0.04 0.09 -0.07 0.07 -0.13 0.07 12 1 0.30 -0.11 0.13 0.30 0.07 -0.11 -0.07 -0.02 -0.04 13 1 0.12 0.10 -0.01 -0.00 0.40 -0.15 0.02 -0.11 0.02 14 6 -0.14 -0.13 0.05 0.07 -0.11 0.10 -0.00 0.05 -0.03 15 1 -0.23 -0.20 0.05 0.29 0.07 0.15 -0.05 0.01 -0.09 16 1 -0.11 0.02 -0.04 0.11 -0.37 0.13 0.01 0.14 -0.09 17 1 -0.19 -0.13 0.03 0.04 -0.14 0.10 -0.04 -0.03 -0.03 18 1 0.14 0.24 -0.05 0.01 0.06 0.11 -0.12 0.26 0.21 19 1 0.21 -0.10 -0.02 -0.15 0.08 0.10 -0.04 0.16 0.19 20 1 -0.03 -0.05 0.04 0.09 -0.01 -0.02 -0.15 -0.07 -0.05 21 7 0.01 0.05 -0.02 0.15 0.01 0.02 0.05 0.10 -0.00 22 7 0.01 -0.02 0.04 0.15 0.02 0.01 0.03 0.13 0.01 23 6 -0.00 0.09 -0.09 0.05 -0.05 -0.04 -0.02 -0.12 0.07 24 6 -0.00 -0.01 -0.00 -0.05 -0.05 -0.06 -0.01 -0.05 -0.02 25 6 0.00 -0.03 0.03 -0.05 -0.01 -0.02 0.02 0.04 -0.04 26 6 0.00 0.06 -0.05 -0.10 0.04 0.05 0.01 -0.05 0.07 27 6 -0.00 -0.04 0.04 -0.04 0.05 0.04 -0.02 0.05 -0.04 28 6 -0.01 -0.00 -0.01 -0.03 0.01 0.01 -0.03 -0.05 -0.01 29 1 -0.01 -0.09 0.07 -0.15 -0.00 -0.01 -0.06 0.05 -0.12 30 1 -0.01 -0.14 0.14 -0.02 0.04 0.02 -0.04 0.21 -0.15 31 1 0.00 0.09 -0.07 -0.09 0.04 0.06 0.02 -0.06 0.09 32 1 0.01 -0.14 0.13 0.05 0.00 -0.02 0.05 0.19 -0.17 33 1 0.00 -0.12 0.09 -0.08 -0.02 -0.04 0.01 0.05 -0.16 22 23 24 A A A Frequencies -- 548.3453 600.0642 619.3892 Red. masses -- 3.0280 6.8615 5.0123 Frc consts -- 0.5364 1.4557 1.1330 IR Inten -- 6.3877 2.8542 16.8732 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.10 0.00 0.10 -0.09 -0.09 0.04 0.05 2 6 0.05 -0.09 0.04 0.28 0.18 -0.10 -0.12 0.04 -0.02 3 6 0.03 0.04 0.02 0.27 -0.08 0.21 -0.10 0.01 -0.06 4 6 -0.06 0.10 0.04 -0.01 -0.10 0.11 0.01 0.08 0.09 5 6 0.00 0.03 -0.07 -0.26 -0.22 0.06 -0.10 -0.06 -0.01 6 6 -0.01 -0.00 0.04 -0.28 0.11 -0.18 -0.13 -0.03 0.03 7 1 -0.05 -0.14 -0.03 -0.19 0.25 -0.13 -0.10 -0.14 -0.08 8 1 0.05 -0.11 -0.23 -0.12 -0.24 0.16 -0.10 -0.21 -0.23 9 7 -0.03 -0.06 -0.04 -0.00 0.00 -0.00 0.11 -0.00 -0.01 10 6 0.02 0.02 -0.01 -0.02 -0.02 0.01 0.07 -0.10 0.09 11 1 0.01 0.07 -0.03 0.00 -0.00 0.01 0.03 -0.08 0.08 12 1 0.11 -0.01 0.06 -0.06 -0.01 0.02 -0.04 -0.07 0.08 13 1 0.00 0.09 -0.03 -0.02 -0.07 0.00 0.10 -0.19 0.14 14 6 -0.03 -0.06 0.04 0.02 -0.01 0.02 0.06 0.12 -0.06 15 1 -0.02 -0.06 0.09 0.04 0.01 0.05 -0.06 0.03 -0.03 16 1 -0.03 -0.10 0.06 0.03 -0.07 0.03 0.05 0.21 -0.08 17 1 -0.01 0.00 0.03 0.01 0.01 0.01 0.04 0.17 -0.08 18 1 0.20 -0.10 -0.19 0.13 -0.17 0.23 -0.10 -0.25 -0.24 19 1 0.20 -0.36 -0.18 0.19 0.14 -0.25 -0.08 -0.10 -0.16 20 1 0.11 0.02 0.08 0.01 -0.09 0.09 -0.06 0.02 0.04 21 7 -0.05 0.05 -0.11 -0.00 0.05 -0.05 0.09 -0.01 -0.01 22 7 -0.02 0.04 -0.14 -0.00 0.01 -0.01 0.17 -0.08 -0.09 23 6 0.01 -0.12 0.15 -0.00 -0.01 0.01 0.17 -0.06 -0.06 24 6 0.01 0.00 0.05 0.00 -0.00 0.01 -0.09 -0.07 -0.08 25 6 -0.01 0.06 -0.06 0.00 0.01 -0.01 -0.10 -0.02 -0.02 26 6 -0.00 -0.10 0.07 0.00 -0.01 0.01 -0.17 0.07 0.07 27 6 0.01 0.07 -0.07 -0.00 0.01 -0.01 0.11 0.10 0.10 28 6 0.02 -0.01 0.05 -0.00 -0.01 0.01 0.10 0.05 0.05 29 1 0.05 0.14 -0.08 0.00 0.01 -0.01 -0.09 0.03 0.03 30 1 0.03 0.25 -0.27 -0.00 0.03 -0.03 0.20 0.01 0.01 31 1 -0.01 -0.12 0.09 0.00 -0.01 0.01 -0.21 0.01 0.01 32 1 -0.04 0.26 -0.24 -0.00 0.03 -0.03 0.08 -0.00 -0.01 33 1 -0.01 0.20 -0.10 0.00 0.01 -0.01 -0.19 0.02 0.02 25 26 27 A A A Frequencies -- 629.4356 697.9684 712.6445 Red. masses -- 6.4432 1.8135 4.8675 Frc consts -- 1.5040 0.5205 1.4565 IR Inten -- 0.0293 61.7556 8.4416 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.11 -0.03 -0.03 2 6 0.03 -0.00 0.01 0.00 -0.00 0.00 -0.09 -0.09 0.15 3 6 0.03 -0.00 0.01 0.00 0.00 0.00 -0.06 -0.15 0.08 4 6 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.07 0.05 0.06 5 6 0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.05 0.09 -0.15 6 6 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.09 0.15 -0.10 7 1 0.04 0.02 -0.00 -0.01 0.01 0.02 -0.23 0.02 -0.11 8 1 0.04 0.02 0.02 -0.01 0.01 0.01 0.07 -0.04 -0.23 9 7 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.01 -0.01 10 6 -0.02 0.02 -0.02 0.00 -0.00 0.00 0.09 -0.11 0.12 11 1 -0.01 0.03 -0.02 0.00 -0.00 0.00 0.08 -0.09 0.10 12 1 0.01 0.02 -0.01 0.00 -0.00 0.00 0.03 -0.10 0.12 13 1 -0.02 0.04 -0.03 -0.00 -0.00 -0.00 0.10 -0.17 0.11 14 6 -0.02 -0.03 0.02 -0.00 -0.00 0.00 0.08 0.14 -0.08 15 1 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.09 -0.07 16 1 -0.01 -0.05 0.02 -0.00 0.00 0.00 0.06 0.18 -0.06 17 1 -0.01 -0.03 0.02 -0.00 0.00 0.00 0.08 0.16 -0.08 18 1 0.04 0.03 0.02 0.01 -0.01 -0.01 0.08 -0.28 -0.10 19 1 0.03 0.00 0.02 0.01 -0.02 -0.01 -0.21 -0.14 -0.01 20 1 0.05 -0.01 -0.02 -0.00 -0.00 0.01 0.29 -0.08 -0.06 21 7 -0.05 -0.02 -0.03 -0.00 0.01 -0.01 0.13 -0.05 -0.05 22 7 -0.05 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.07 0.07 23 6 -0.10 -0.07 -0.07 -0.00 -0.08 0.07 -0.10 0.02 0.03 24 6 -0.28 -0.03 -0.04 0.00 0.06 -0.05 0.00 0.04 0.04 25 6 -0.13 0.24 0.26 -0.00 -0.10 0.10 0.02 0.06 0.06 26 6 0.11 0.07 0.08 -0.00 0.06 -0.05 0.11 -0.02 -0.03 27 6 0.32 0.05 0.06 0.00 -0.11 0.10 -0.09 -0.06 -0.06 28 6 0.12 -0.21 -0.22 0.00 0.06 -0.06 -0.09 -0.07 -0.07 29 1 0.03 -0.21 -0.23 0.00 0.39 -0.36 -0.01 -0.06 -0.07 30 1 0.19 0.17 0.18 0.00 0.10 -0.09 -0.20 0.03 0.04 31 1 -0.05 -0.19 -0.20 0.00 0.44 -0.40 0.12 -0.01 -0.01 32 1 -0.03 0.25 0.27 0.00 0.10 -0.09 -0.09 0.05 0.06 33 1 -0.15 -0.15 -0.17 0.00 0.37 -0.34 0.09 -0.04 -0.04 28 29 30 A A A Frequencies -- 738.2038 766.7240 787.5204 Red. masses -- 4.5862 1.2975 1.8125 Frc consts -- 1.4725 0.4494 0.6623 IR Inten -- 3.4428 4.0475 64.1206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 -0.10 0.01 0.00 0.00 0.00 -0.00 0.00 2 6 -0.02 0.20 -0.03 -0.03 0.07 0.03 -0.01 0.02 -0.00 3 6 0.01 0.07 -0.16 -0.03 0.05 0.04 -0.01 0.01 0.01 4 6 -0.02 0.15 0.16 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.01 -0.16 0.05 0.04 -0.04 -0.04 0.01 -0.00 -0.01 6 6 -0.03 -0.04 0.20 0.04 -0.04 -0.06 0.01 0.00 -0.02 7 1 0.07 -0.05 0.13 -0.11 0.31 0.30 -0.01 0.07 0.04 8 1 0.04 -0.39 -0.27 -0.12 0.34 0.36 -0.01 0.06 0.07 9 7 0.01 -0.03 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.05 0.05 -0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.00 11 1 -0.08 0.10 -0.08 0.01 -0.02 0.00 0.00 -0.00 -0.00 12 1 0.01 0.04 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 13 1 -0.04 0.08 -0.03 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 14 6 -0.04 -0.08 0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.05 -0.09 0.09 -0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.03 -0.10 0.05 -0.02 0.01 0.02 -0.00 0.00 0.00 17 1 -0.03 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 -0.00 18 1 0.02 -0.25 -0.40 0.10 -0.34 -0.33 0.00 -0.07 -0.06 19 1 0.10 0.12 -0.04 0.11 -0.29 -0.33 0.01 -0.04 -0.07 20 1 0.19 -0.14 -0.14 0.01 -0.15 0.15 0.00 -0.03 0.03 21 7 0.18 -0.05 -0.05 -0.00 -0.02 0.02 -0.00 -0.02 0.02 22 7 0.04 0.08 0.09 0.00 0.00 -0.00 -0.00 -0.04 0.03 23 6 -0.05 0.01 0.01 -0.00 -0.02 0.01 0.00 0.15 -0.14 24 6 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.06 0.06 25 6 0.01 0.03 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.06 -0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.09 0.08 27 6 -0.07 -0.03 -0.04 -0.00 0.00 -0.00 -0.00 -0.01 0.00 28 6 -0.07 -0.05 -0.05 -0.00 0.01 -0.01 -0.00 -0.06 0.05 29 1 -0.05 -0.04 -0.06 0.00 -0.02 0.02 0.00 0.04 -0.04 30 1 -0.15 0.04 0.02 -0.00 -0.07 0.06 0.00 0.42 -0.39 31 1 0.07 0.02 0.01 0.00 -0.06 0.05 0.00 0.37 -0.34 32 1 -0.04 0.03 0.02 -0.00 -0.06 0.06 0.00 0.41 -0.38 33 1 0.05 -0.03 -0.05 0.00 -0.02 0.02 -0.00 0.05 -0.04 31 32 33 A A A Frequencies -- 828.5703 851.7227 858.2157 Red. masses -- 4.9387 1.2517 2.4280 Frc consts -- 1.9977 0.5350 1.0537 IR Inten -- 13.6986 0.0517 89.2127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.13 -0.14 0.00 0.00 -0.00 0.01 0.06 0.06 2 6 0.02 -0.03 0.10 0.00 -0.00 0.00 0.01 -0.03 -0.06 3 6 0.09 -0.13 -0.02 0.00 -0.00 -0.00 0.02 -0.07 -0.08 4 6 -0.07 0.17 0.19 -0.00 0.00 -0.00 -0.06 0.12 0.13 5 6 0.10 -0.01 -0.14 -0.00 -0.00 0.00 0.03 -0.08 -0.08 6 6 0.03 0.09 -0.03 -0.00 -0.00 0.00 0.02 -0.06 -0.03 7 1 -0.05 0.38 0.23 -0.00 -0.00 0.00 -0.14 0.21 0.28 8 1 0.08 0.16 0.08 -0.00 -0.00 -0.00 -0.17 0.32 0.32 9 7 0.02 -0.03 -0.04 -0.00 0.00 -0.00 0.01 -0.03 -0.03 10 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 11 1 -0.04 0.05 -0.03 0.00 0.00 0.00 -0.02 0.02 -0.01 12 1 0.01 -0.01 0.04 0.00 -0.00 0.00 0.01 -0.01 0.02 13 1 0.00 -0.00 0.02 0.00 -0.00 0.00 0.02 0.01 0.03 14 6 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.04 -0.04 0.03 -0.00 -0.00 0.00 -0.01 -0.01 0.02 16 1 -0.03 0.01 0.02 0.00 -0.00 -0.00 -0.02 0.01 0.02 17 1 0.01 0.05 -0.01 -0.00 -0.00 -0.00 0.02 0.04 -0.01 18 1 0.08 0.04 0.11 0.00 0.00 0.00 -0.17 0.33 0.32 19 1 -0.02 0.17 0.36 0.00 0.00 0.00 -0.15 0.30 0.24 20 1 -0.12 -0.13 -0.11 0.00 0.00 -0.00 -0.13 0.09 0.08 21 7 -0.08 0.01 0.01 0.00 0.00 -0.00 -0.01 0.03 0.03 22 7 -0.17 0.10 0.11 0.00 -0.00 0.00 0.09 -0.08 -0.09 23 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 24 6 -0.01 -0.10 -0.11 -0.00 -0.06 0.06 0.01 0.05 0.06 25 6 0.03 -0.12 -0.13 -0.00 -0.05 0.05 -0.02 0.06 0.06 26 6 -0.09 0.03 0.03 0.00 0.00 -0.00 0.03 -0.02 -0.02 27 6 0.13 0.07 0.07 -0.00 0.05 -0.04 -0.06 -0.03 -0.03 28 6 0.08 0.05 0.05 0.00 0.06 -0.05 -0.03 -0.01 -0.01 29 1 0.04 0.04 0.05 -0.00 -0.37 0.35 -0.02 -0.01 -0.02 30 1 0.24 -0.03 -0.03 -0.00 -0.35 0.33 -0.10 0.01 0.01 31 1 -0.08 0.04 0.04 0.00 -0.01 0.01 0.02 -0.03 -0.03 32 1 0.25 -0.10 -0.11 0.00 0.35 -0.32 -0.13 0.05 0.06 33 1 -0.03 -0.09 -0.10 0.00 0.38 -0.35 0.00 0.06 0.07 34 35 36 A A A Frequencies -- 921.7761 936.5422 952.8112 Red. masses -- 3.7227 2.4983 1.4257 Frc consts -- 1.8636 1.2910 0.7626 IR Inten -- 15.4821 40.3053 6.6375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.04 -0.04 0.17 0.04 0.04 0.00 -0.01 0.00 2 6 -0.05 -0.08 0.09 -0.03 0.07 -0.11 -0.00 0.01 -0.01 3 6 0.01 -0.04 0.07 -0.03 -0.10 0.07 -0.00 -0.00 -0.00 4 6 0.18 0.03 0.03 0.07 0.02 0.02 -0.00 -0.00 0.00 5 6 0.01 0.08 -0.04 -0.03 0.07 -0.10 0.00 0.00 -0.00 6 6 -0.05 0.09 -0.09 -0.03 -0.11 0.07 0.00 0.00 -0.00 7 1 0.01 0.15 -0.10 -0.29 -0.31 0.10 -0.00 0.01 0.00 8 1 -0.01 0.00 -0.18 -0.27 0.19 -0.17 0.01 -0.00 -0.00 9 7 0.18 0.04 0.04 0.08 0.02 0.02 -0.00 -0.00 0.00 10 6 -0.07 0.12 -0.11 -0.01 0.05 -0.05 0.00 0.00 -0.00 11 1 -0.16 0.03 -0.09 -0.07 -0.00 -0.03 -0.00 -0.00 -0.00 12 1 -0.30 0.20 -0.22 -0.15 0.10 -0.11 0.00 0.00 -0.00 13 1 0.01 -0.12 0.08 0.03 -0.06 0.05 -0.00 0.00 -0.00 14 6 -0.05 -0.14 0.09 -0.01 -0.06 0.04 0.00 0.00 -0.00 15 1 -0.25 -0.30 0.09 -0.12 -0.14 0.05 0.00 0.00 -0.00 16 1 0.01 0.12 -0.09 0.02 0.07 -0.04 -0.00 -0.00 0.00 17 1 -0.18 -0.12 0.03 -0.08 -0.04 0.01 0.00 0.00 -0.00 18 1 -0.02 -0.20 -0.01 -0.27 -0.18 0.17 -0.01 -0.01 0.00 19 1 0.03 -0.13 0.12 -0.30 0.15 -0.27 -0.00 0.01 -0.01 20 1 -0.37 -0.02 0.01 0.31 0.01 0.00 -0.00 -0.02 0.01 21 7 0.04 0.01 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 22 7 0.07 -0.04 -0.04 -0.05 0.02 0.03 0.00 -0.02 0.01 23 6 0.04 -0.02 -0.02 -0.03 0.01 0.01 0.00 0.06 -0.05 24 6 0.01 0.03 0.03 -0.01 -0.02 -0.02 0.00 -0.07 0.07 25 6 -0.01 0.04 0.04 0.01 -0.03 -0.03 -0.00 0.00 -0.00 26 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.07 -0.07 27 6 -0.05 -0.02 -0.02 0.03 0.01 0.01 0.00 0.01 -0.01 28 6 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.08 0.08 29 1 -0.04 -0.01 -0.02 0.03 0.01 0.02 0.00 0.45 -0.42 30 1 -0.08 0.00 0.01 0.05 -0.00 -0.00 -0.00 -0.06 0.06 31 1 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.40 0.37 32 1 -0.08 0.04 0.04 0.05 -0.03 -0.03 -0.00 -0.02 0.02 33 1 -0.01 0.05 0.05 0.00 -0.03 -0.03 0.00 0.38 -0.35 37 38 39 A A A Frequencies -- 969.7909 994.4247 1002.3926 Red. masses -- 3.3363 1.3760 1.2694 Frc consts -- 1.8487 0.8017 0.7515 IR Inten -- 28.1774 0.0022 2.1097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.12 0.00 0.00 -0.00 -0.02 0.03 -0.03 2 6 0.05 0.13 -0.06 -0.00 -0.00 0.00 0.02 -0.06 -0.02 3 6 0.05 -0.09 0.15 0.00 0.00 0.00 -0.00 0.04 0.07 4 6 -0.04 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 5 6 0.05 0.16 -0.08 -0.00 -0.00 -0.00 0.01 -0.06 -0.06 6 6 0.05 -0.06 0.12 -0.00 -0.00 0.00 -0.02 0.02 0.07 7 1 -0.04 -0.02 0.22 0.00 -0.00 -0.00 0.16 -0.32 -0.32 8 1 0.09 -0.09 -0.42 -0.00 0.00 0.00 -0.22 0.34 0.31 9 7 -0.08 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 10 6 0.01 -0.05 0.04 0.00 -0.00 0.00 -0.00 -0.01 0.00 11 1 0.06 0.02 0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 12 1 0.14 -0.09 0.10 0.00 -0.00 0.00 0.02 -0.01 0.02 13 1 -0.03 0.07 -0.06 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 14 6 0.01 0.05 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.00 15 1 0.09 0.11 -0.03 -0.00 -0.00 0.00 0.01 0.01 -0.00 16 1 -0.00 -0.07 0.03 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 17 1 0.06 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 18 1 0.06 -0.43 -0.09 0.00 -0.00 -0.00 0.19 -0.30 -0.30 19 1 -0.02 0.20 -0.04 -0.00 0.00 0.00 -0.10 0.26 0.30 20 1 -0.44 -0.06 -0.03 0.00 0.00 -0.00 -0.01 0.23 -0.21 21 7 -0.06 0.07 0.07 0.00 0.00 -0.00 0.01 -0.00 -0.00 22 7 0.07 -0.06 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.04 -0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.02 0.04 0.04 0.00 -0.07 0.06 0.00 -0.00 0.00 25 6 -0.01 0.04 0.04 0.00 0.06 -0.06 -0.00 0.00 0.00 26 6 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 27 6 -0.03 -0.01 -0.01 -0.00 -0.07 0.07 -0.00 -0.00 -0.00 28 6 -0.00 -0.00 -0.01 0.00 0.06 -0.06 -0.00 -0.00 0.00 29 1 -0.04 -0.02 -0.00 -0.00 -0.33 0.30 -0.00 0.01 -0.01 30 1 -0.04 -0.01 -0.01 0.00 0.40 -0.37 -0.00 0.00 -0.00 31 1 -0.01 -0.02 -0.03 -0.00 -0.08 0.07 -0.00 -0.01 0.01 32 1 -0.08 0.03 0.04 -0.00 -0.35 0.33 0.00 0.00 -0.00 33 1 -0.01 0.06 0.08 0.00 0.35 -0.32 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1015.4182 1017.7346 1019.9611 Red. masses -- 1.3263 4.7804 2.9342 Frc consts -- 0.8057 2.9173 1.7985 IR Inten -- 0.0630 5.8222 20.2317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.11 -0.04 -0.05 0.22 -0.07 -0.07 2 6 -0.00 -0.00 -0.00 -0.01 -0.04 0.00 -0.02 -0.07 0.01 3 6 -0.00 0.00 0.00 -0.03 0.05 -0.01 -0.05 0.09 -0.03 4 6 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 5 6 0.00 -0.00 -0.00 -0.02 -0.02 0.04 -0.04 -0.05 0.08 6 6 -0.00 0.00 0.00 -0.01 0.01 -0.03 -0.03 0.02 -0.06 7 1 0.00 -0.00 -0.00 -0.10 0.15 0.13 -0.17 0.23 0.20 8 1 -0.00 0.00 0.00 0.10 -0.21 -0.11 0.16 -0.34 -0.15 9 7 0.00 -0.00 -0.00 0.02 0.00 0.01 0.04 0.00 0.01 10 6 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.02 11 1 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 12 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.03 -0.02 13 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.03 0.01 14 6 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.02 0.01 15 1 0.00 0.00 -0.00 -0.04 -0.04 0.01 -0.07 -0.08 0.02 16 1 -0.00 -0.00 0.00 0.01 0.04 -0.02 0.02 0.07 -0.04 17 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.01 -0.01 18 1 0.00 -0.00 -0.00 0.11 -0.17 -0.26 0.18 -0.23 -0.41 19 1 -0.00 0.00 0.00 -0.11 0.18 0.22 -0.19 0.27 0.32 20 1 0.00 0.00 -0.00 -0.04 -0.00 -0.02 0.04 -0.02 -0.05 21 7 0.00 0.00 -0.00 -0.06 0.05 0.06 -0.13 0.08 0.09 22 7 -0.00 -0.00 0.00 0.04 -0.04 -0.04 0.01 -0.04 -0.04 23 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 24 6 0.00 -0.03 0.03 -0.23 -0.12 -0.13 0.10 0.06 0.07 25 6 0.00 0.07 -0.06 -0.02 0.02 0.02 0.00 -0.01 -0.01 26 6 -0.00 -0.08 0.07 0.30 -0.09 -0.09 -0.10 0.02 0.02 27 6 0.00 0.06 -0.05 -0.01 -0.01 -0.01 0.02 0.01 0.01 28 6 0.00 -0.02 0.02 -0.05 0.22 0.24 0.02 -0.07 -0.07 29 1 0.00 0.15 -0.14 -0.04 0.23 0.25 -0.01 -0.07 -0.08 30 1 -0.00 -0.33 0.31 -0.01 0.00 0.01 0.03 0.00 -0.00 31 1 -0.00 0.43 -0.40 0.30 -0.10 -0.12 -0.12 -0.00 0.00 32 1 -0.00 -0.40 0.37 -0.10 -0.00 0.02 -0.03 -0.00 -0.01 33 1 0.00 0.22 -0.20 -0.22 -0.13 -0.16 0.08 0.09 0.10 43 44 45 A A A Frequencies -- 1033.0323 1037.5249 1060.3890 Red. masses -- 2.1503 2.0648 2.1895 Frc consts -- 1.3520 1.3096 1.4505 IR Inten -- 21.6618 16.1420 11.3945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 0.10 0.01 -0.00 -0.00 0.00 0.05 -0.05 2 6 0.05 -0.07 -0.10 -0.00 -0.00 -0.00 -0.02 -0.01 0.04 3 6 -0.01 0.04 0.06 -0.00 0.00 -0.00 0.02 -0.02 0.02 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 -0.04 5 6 -0.01 0.06 0.03 -0.00 -0.00 0.00 -0.02 -0.01 0.03 6 6 0.04 -0.09 -0.08 -0.00 -0.00 -0.00 0.02 -0.05 0.00 7 1 -0.19 0.34 0.42 -0.01 0.01 0.01 0.02 0.10 0.13 8 1 0.08 -0.18 -0.24 0.01 -0.01 -0.01 -0.02 -0.08 -0.07 9 7 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.15 -0.11 10 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.13 -0.03 0.07 11 1 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.11 -0.13 0.08 12 1 0.04 -0.02 0.02 -0.00 0.00 -0.00 -0.29 0.11 -0.13 13 1 -0.02 0.03 -0.03 -0.00 -0.00 -0.00 0.21 -0.37 0.23 14 6 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.13 -0.09 0.01 15 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.25 0.20 0.01 16 1 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.16 -0.45 0.18 17 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.15 -0.03 0.10 18 1 0.07 -0.26 -0.20 0.00 -0.01 -0.01 0.07 -0.01 -0.00 19 1 -0.16 0.42 0.38 -0.01 0.01 0.01 -0.06 -0.05 -0.04 20 1 -0.00 0.07 0.06 0.01 -0.00 -0.00 -0.01 0.18 -0.17 21 7 0.09 -0.07 -0.08 -0.01 0.00 0.00 -0.00 -0.01 0.01 22 7 -0.04 0.03 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 23 6 -0.01 0.02 0.02 -0.00 0.00 0.00 0.00 0.01 -0.01 24 6 -0.01 -0.01 -0.01 0.01 -0.06 -0.07 0.00 -0.00 0.00 25 6 0.00 -0.02 -0.02 0.05 0.12 0.13 0.00 0.00 0.00 26 6 -0.00 0.01 0.01 -0.12 0.03 0.03 -0.00 0.00 -0.00 27 6 0.01 0.00 0.00 -0.08 -0.10 -0.11 0.00 -0.00 -0.00 28 6 -0.00 -0.01 -0.01 0.07 0.04 0.05 0.00 -0.00 0.00 29 1 0.02 -0.01 -0.01 0.44 0.08 0.09 -0.00 0.01 -0.01 30 1 -0.00 0.01 0.01 0.12 -0.30 -0.32 0.00 0.00 -0.00 31 1 0.01 0.03 0.03 -0.14 0.01 0.02 -0.00 -0.00 0.00 32 1 0.05 -0.01 -0.01 0.38 0.15 0.17 -0.00 0.00 -0.00 33 1 0.01 -0.03 -0.03 0.27 -0.30 -0.32 0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 1070.7506 1098.6883 1106.9321 Red. masses -- 1.8598 1.4984 1.2322 Frc consts -- 1.2563 1.0657 0.8896 IR Inten -- 15.3276 6.6434 31.7843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.12 0.01 -0.01 -0.01 -0.01 -0.00 0.00 2 6 -0.03 -0.01 0.12 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.05 -0.03 0.02 0.00 0.00 -0.00 0.00 -0.01 -0.00 4 6 0.00 0.05 -0.04 -0.00 0.00 0.00 -0.01 -0.00 -0.00 5 6 -0.05 -0.02 0.03 0.00 -0.00 0.00 0.00 0.01 0.00 6 6 0.03 -0.12 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.02 0.12 0.20 -0.00 -0.00 -0.00 0.00 -0.03 -0.02 8 1 -0.24 -0.04 -0.18 0.01 -0.01 0.00 0.02 -0.00 0.01 9 7 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.05 -0.01 -0.01 -0.00 0.00 0.00 -0.03 0.06 0.07 11 1 0.08 0.06 -0.02 0.01 -0.01 0.00 0.33 -0.34 0.24 12 1 0.17 -0.08 0.08 -0.00 0.00 -0.01 -0.03 0.08 -0.31 13 1 -0.09 0.15 -0.11 -0.00 -0.00 -0.00 -0.13 -0.01 -0.29 14 6 0.05 0.01 0.01 0.00 -0.00 -0.00 0.03 -0.06 -0.07 15 1 -0.15 -0.14 0.02 -0.00 -0.00 0.01 -0.14 -0.15 0.29 16 1 0.07 0.19 -0.08 -0.00 0.00 0.00 -0.20 -0.02 0.20 17 1 -0.09 0.03 -0.05 0.00 0.01 -0.00 0.22 0.46 -0.13 18 1 0.25 0.18 0.04 0.01 0.00 -0.01 0.02 0.01 0.00 19 1 -0.03 -0.20 -0.14 -0.00 -0.00 -0.00 -0.01 0.02 0.01 20 1 -0.01 0.47 -0.44 -0.00 -0.00 -0.00 0.00 -0.01 0.00 21 7 -0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 22 7 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 23 6 0.00 0.01 -0.01 0.04 0.02 0.02 0.00 -0.00 -0.00 24 6 0.00 -0.00 0.00 -0.10 -0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.03 -0.04 -0.04 -0.00 0.00 0.00 26 6 0.00 0.00 -0.00 0.04 0.05 0.06 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.09 -0.02 -0.02 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.08 -0.05 -0.05 -0.00 0.00 0.00 29 1 -0.00 0.01 -0.01 0.54 -0.01 -0.01 -0.01 -0.00 -0.00 30 1 0.00 0.00 -0.00 -0.24 0.10 0.11 0.00 -0.00 -0.00 31 1 -0.00 -0.01 0.01 0.19 0.31 0.33 -0.00 -0.01 -0.01 32 1 -0.00 0.00 -0.00 0.26 -0.02 -0.02 -0.00 0.00 0.00 33 1 -0.00 0.01 -0.01 -0.38 0.24 0.26 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 1157.7840 1164.2376 1173.3862 Red. masses -- 1.4697 1.5828 1.3268 Frc consts -- 1.1607 1.2640 1.0763 IR Inten -- 0.7016 125.8770 1.8812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.03 0.02 3 6 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.02 -0.03 4 6 0.01 0.02 -0.04 0.01 0.00 0.00 0.00 -0.07 0.06 5 6 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.01 0.03 -0.02 6 6 0.01 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.02 -0.03 7 1 0.14 0.07 -0.04 0.02 -0.00 -0.01 -0.41 -0.21 0.10 8 1 -0.03 -0.01 0.00 -0.02 0.00 -0.01 0.16 0.01 0.08 9 7 -0.03 0.11 0.04 0.00 -0.01 -0.00 -0.01 -0.03 0.07 10 6 0.02 -0.08 -0.05 -0.00 0.00 0.01 0.02 0.01 -0.06 11 1 -0.23 0.32 -0.22 0.02 -0.02 0.01 -0.18 0.08 -0.09 12 1 0.11 -0.13 0.36 0.01 0.00 -0.02 -0.11 0.04 0.08 13 1 0.08 0.13 0.21 -0.02 0.01 -0.03 0.09 -0.05 0.17 14 6 0.03 -0.08 -0.05 -0.00 0.00 -0.00 0.00 0.01 -0.06 15 1 -0.19 -0.22 0.30 0.02 0.02 -0.01 0.05 0.06 0.12 16 1 -0.17 0.09 0.15 0.00 -0.02 0.00 -0.12 -0.10 0.13 17 1 0.13 0.41 -0.14 0.00 -0.02 0.01 0.17 0.16 -0.03 18 1 0.01 0.00 0.02 -0.02 -0.01 0.00 -0.18 -0.08 0.00 19 1 -0.14 0.04 -0.07 0.03 -0.02 0.00 0.42 -0.12 0.20 20 1 -0.02 -0.13 0.14 -0.24 0.05 0.04 0.00 0.35 -0.33 21 7 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 22 7 0.00 -0.00 -0.00 0.07 -0.03 -0.04 0.00 -0.00 0.00 23 6 -0.01 0.00 0.00 -0.15 0.05 0.06 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.00 0.00 25 6 -0.00 -0.00 -0.00 -0.04 -0.05 -0.05 -0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 -0.00 -0.00 27 6 0.00 0.00 0.00 0.03 0.04 0.04 -0.00 0.00 0.00 28 6 0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 29 1 0.02 0.00 0.00 0.54 0.05 0.05 0.01 0.00 0.00 30 1 -0.00 0.01 0.01 -0.11 0.16 0.18 -0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.05 0.09 0.10 -0.00 -0.00 -0.00 32 1 -0.01 -0.00 -0.00 -0.38 -0.08 -0.09 -0.00 -0.00 -0.00 33 1 0.02 -0.02 -0.02 0.35 -0.31 -0.34 0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 1180.6461 1202.1331 1210.3719 Red. masses -- 1.1288 1.6040 1.8198 Frc consts -- 0.9270 1.3657 1.5708 IR Inten -- 1.1074 68.8602 28.9631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.02 0.00 0.00 2 6 -0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.01 0.01 3 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.15 0.03 0.03 -0.02 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.02 0.02 -0.03 -0.00 0.01 0.01 7 1 -0.00 -0.00 0.00 -0.03 0.02 -0.02 -0.00 -0.03 -0.01 8 1 0.00 -0.00 0.00 -0.13 0.01 -0.10 0.01 -0.00 0.01 9 7 0.00 -0.00 0.00 0.05 0.01 0.00 -0.01 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.09 -0.06 0.02 0.01 0.01 0.00 11 1 -0.00 -0.00 0.00 0.20 0.15 -0.04 -0.02 -0.02 0.01 12 1 -0.00 0.00 -0.00 0.34 -0.19 0.12 -0.04 0.02 -0.02 13 1 0.00 -0.00 0.00 -0.20 0.36 -0.23 0.02 -0.04 0.02 14 6 0.00 0.00 0.00 -0.09 0.02 -0.05 0.01 -0.00 0.01 15 1 -0.00 -0.00 -0.00 0.25 0.28 0.01 -0.03 -0.04 -0.00 16 1 0.00 0.00 -0.00 -0.13 -0.41 0.16 0.01 0.05 -0.02 17 1 -0.00 0.00 -0.00 0.21 -0.06 0.10 -0.03 0.01 -0.01 18 1 0.00 0.00 -0.00 -0.16 -0.08 0.05 0.01 0.01 -0.01 19 1 -0.00 -0.00 -0.00 -0.03 -0.03 0.01 0.01 -0.01 -0.02 20 1 -0.01 0.00 0.00 0.01 0.00 0.01 -0.43 0.08 0.08 21 7 -0.01 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.01 22 7 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.06 -0.04 -0.04 23 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.18 0.06 0.06 24 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.03 0.03 25 6 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 0.07 -0.03 -0.04 26 6 0.03 0.05 0.05 -0.00 -0.00 -0.00 -0.01 0.00 0.00 27 6 0.03 -0.04 -0.04 0.01 -0.00 -0.00 0.08 -0.01 -0.01 28 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.06 0.00 0.00 29 1 -0.25 -0.03 -0.03 -0.04 -0.00 -0.00 -0.14 -0.00 -0.00 30 1 0.33 -0.31 -0.33 0.04 -0.03 -0.03 0.31 -0.21 -0.23 31 1 0.26 0.43 0.47 -0.00 -0.01 -0.01 -0.04 -0.05 -0.06 32 1 -0.35 -0.03 -0.04 0.08 0.00 0.00 0.64 0.01 0.01 33 1 0.04 -0.04 -0.04 -0.04 0.03 0.03 -0.19 0.15 0.16 55 56 57 A A A Frequencies -- 1228.6468 1239.2985 1265.5903 Red. masses -- 1.6400 1.1369 1.4824 Frc consts -- 1.4586 1.0287 1.3990 IR Inten -- 0.8062 40.8527 13.5179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.04 -0.01 0.00 -0.00 -0.13 -0.02 -0.02 2 6 -0.01 -0.03 0.01 0.03 -0.01 -0.00 -0.02 -0.01 -0.02 3 6 0.03 0.02 -0.01 -0.04 -0.01 -0.00 0.03 -0.00 0.02 4 6 0.01 -0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.02 0.01 -0.02 -0.04 -0.00 -0.01 0.03 0.02 0.00 6 6 -0.00 -0.01 0.03 0.03 -0.00 -0.00 -0.01 -0.02 -0.02 7 1 0.23 0.12 -0.03 0.41 0.29 -0.04 -0.17 -0.08 0.04 8 1 -0.29 0.06 -0.22 -0.36 0.06 -0.23 0.23 -0.02 0.15 9 7 0.00 -0.11 0.11 -0.03 -0.01 0.00 0.02 0.01 0.00 10 6 0.01 0.06 -0.07 0.02 0.01 0.00 -0.01 -0.00 -0.00 11 1 -0.18 -0.03 -0.05 -0.03 -0.03 0.01 0.02 0.02 -0.01 12 1 -0.19 0.12 -0.01 -0.06 0.03 -0.02 0.04 -0.02 0.02 13 1 0.10 -0.20 0.17 0.02 -0.00 0.01 -0.01 -0.01 0.01 14 6 -0.02 0.06 -0.07 0.02 0.01 0.00 -0.01 -0.01 0.00 15 1 0.15 0.20 0.06 -0.03 -0.03 0.00 0.03 0.02 0.00 16 1 -0.10 -0.26 0.15 0.01 -0.01 0.01 -0.01 0.02 -0.01 17 1 0.21 0.04 0.03 -0.02 0.02 -0.02 0.01 -0.01 0.01 18 1 0.36 0.22 -0.09 -0.34 -0.20 0.06 0.24 0.13 -0.02 19 1 -0.30 0.06 -0.14 0.38 -0.06 0.26 -0.17 0.04 -0.08 20 1 -0.02 -0.19 0.18 0.38 -0.08 -0.06 0.80 -0.17 -0.19 21 7 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.01 0.05 0.05 22 7 -0.00 -0.00 0.00 0.03 -0.01 -0.01 0.07 -0.02 -0.03 23 6 -0.00 0.00 -0.00 -0.03 0.00 0.00 -0.08 0.01 0.01 24 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 25 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.01 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 29 1 0.00 0.00 -0.00 0.02 0.00 0.00 0.08 0.02 0.02 30 1 0.00 0.00 -0.00 0.04 -0.03 -0.03 0.09 -0.05 -0.06 31 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.05 -0.00 -0.00 0.07 -0.01 -0.01 33 1 -0.00 0.00 -0.00 -0.01 0.01 0.02 -0.01 0.02 0.02 58 59 60 A A A Frequencies -- 1335.8026 1341.3600 1348.3373 Red. masses -- 3.8096 1.6965 1.6715 Frc consts -- 4.0051 1.7985 1.7904 IR Inten -- 17.6448 9.6347 4.4820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.00 0.14 -0.14 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.08 0.07 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.01 -0.00 0.04 0.00 0.00 0.00 7 1 0.01 0.02 0.00 -0.33 -0.29 0.06 -0.00 -0.00 -0.00 8 1 0.03 -0.00 0.01 -0.17 0.05 -0.14 -0.01 0.00 -0.00 9 7 0.00 0.00 0.00 -0.00 0.05 -0.04 -0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 11 1 0.00 0.00 -0.00 0.04 0.04 -0.00 -0.00 -0.00 0.00 12 1 0.01 -0.00 0.00 0.06 -0.04 -0.01 -0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.01 -0.02 0.02 0.00 0.00 -0.00 15 1 0.01 0.01 0.00 -0.04 -0.05 -0.04 -0.00 -0.00 -0.00 16 1 -0.00 0.00 -0.00 0.02 0.02 -0.01 -0.00 -0.00 0.00 17 1 0.01 0.00 0.00 -0.05 0.02 -0.01 -0.00 -0.00 -0.00 18 1 0.03 0.01 -0.00 0.17 0.14 -0.05 -0.01 -0.00 0.00 19 1 0.01 0.00 0.01 0.34 -0.08 0.29 -0.01 0.00 -0.00 20 1 0.12 -0.02 -0.03 0.01 -0.47 0.44 -0.03 0.01 0.01 21 7 -0.06 0.01 0.01 -0.00 -0.01 0.01 0.02 0.00 0.00 22 7 0.04 -0.02 -0.03 0.00 -0.00 0.00 -0.02 0.01 0.01 23 6 0.13 0.19 0.21 0.00 0.01 -0.00 -0.01 -0.03 -0.04 24 6 0.08 -0.09 -0.09 0.00 -0.00 0.00 0.11 -0.06 -0.07 25 6 -0.20 -0.03 -0.03 -0.00 -0.00 0.00 -0.05 0.01 0.01 26 6 0.06 0.10 0.11 0.00 0.00 0.00 0.04 0.07 0.08 27 6 0.09 -0.13 -0.14 0.00 -0.00 -0.00 0.04 -0.02 -0.02 28 6 -0.12 -0.03 -0.03 -0.00 -0.00 0.00 -0.14 0.01 0.01 29 1 -0.36 -0.06 -0.06 0.00 0.00 -0.00 0.56 0.08 0.08 30 1 -0.35 0.27 0.29 -0.00 0.00 -0.00 0.19 -0.14 -0.15 31 1 -0.04 -0.05 -0.06 -0.00 -0.00 -0.00 -0.14 -0.22 -0.24 32 1 0.49 0.03 0.04 0.00 0.00 -0.00 -0.32 -0.01 -0.01 33 1 0.14 -0.13 -0.14 -0.00 0.00 -0.00 -0.30 0.31 0.34 61 62 63 A A A Frequencies -- 1378.5285 1428.9991 1446.6999 Red. masses -- 2.0273 1.5089 1.3997 Frc consts -- 2.2698 1.8154 1.7260 IR Inten -- 6.6261 48.7631 6.6714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.11 -0.11 0.03 0.01 0.01 0.00 0.02 -0.01 2 6 0.04 -0.05 0.05 -0.03 0.03 -0.05 0.01 -0.02 0.03 3 6 0.01 -0.01 0.02 -0.04 -0.05 0.03 0.03 0.05 -0.04 4 6 -0.00 0.15 -0.13 -0.06 -0.01 -0.02 -0.00 -0.08 0.07 5 6 -0.00 -0.02 0.01 -0.04 0.03 -0.04 -0.04 0.04 -0.05 6 6 -0.05 -0.05 0.05 -0.03 -0.05 0.03 -0.02 -0.04 0.03 7 1 -0.00 -0.07 0.01 0.31 0.18 -0.03 0.19 0.10 -0.01 8 1 0.47 -0.13 0.32 0.26 -0.04 0.15 0.15 0.00 0.06 9 7 0.00 -0.08 0.06 0.09 0.02 0.02 0.00 0.00 0.01 10 6 0.02 0.02 -0.02 -0.06 0.01 -0.04 0.02 -0.04 0.05 11 1 -0.06 -0.07 0.01 0.33 -0.04 0.03 -0.20 0.36 -0.13 12 1 -0.14 0.06 0.03 0.20 -0.07 0.09 -0.15 0.04 -0.34 13 1 0.01 0.07 -0.01 0.06 -0.07 0.31 -0.09 0.15 -0.27 14 6 -0.02 0.01 -0.03 -0.06 -0.04 0.01 -0.03 -0.05 0.04 15 1 0.08 0.10 0.08 0.17 0.14 0.01 0.22 0.12 -0.23 16 1 -0.03 0.05 -0.02 0.11 0.12 -0.25 0.13 0.21 -0.24 17 1 0.09 -0.04 0.03 0.27 0.13 0.09 0.12 0.39 -0.04 18 1 -0.48 -0.32 0.12 0.26 0.15 -0.03 -0.12 -0.04 -0.01 19 1 -0.02 -0.01 0.06 0.32 -0.04 0.18 -0.16 0.01 -0.08 20 1 0.00 -0.27 0.25 -0.04 0.02 0.02 -0.00 0.01 -0.01 21 7 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 22 7 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 31 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1456.7676 1458.7672 1483.6044 Red. masses -- 1.6928 1.2459 1.3501 Frc consts -- 2.1166 1.5621 1.7508 IR Inten -- 42.5140 67.2082 9.0124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 2 6 0.03 -0.05 0.06 0.01 -0.00 0.01 -0.02 0.00 -0.01 3 6 0.06 0.09 -0.06 0.01 0.00 0.00 -0.00 -0.01 0.01 4 6 -0.01 -0.10 0.09 -0.02 0.03 -0.04 0.04 -0.00 0.02 5 6 -0.03 0.05 -0.06 0.05 -0.04 0.05 -0.01 0.02 -0.02 6 6 -0.01 -0.04 0.03 0.03 0.05 -0.03 -0.02 -0.02 0.01 7 1 0.15 0.07 -0.00 -0.24 -0.14 0.02 0.10 0.07 -0.01 8 1 0.13 0.02 0.04 -0.29 0.03 -0.16 0.12 -0.01 0.06 9 7 -0.00 0.05 -0.05 -0.01 -0.02 0.02 0.00 0.01 -0.01 10 6 -0.04 0.01 -0.05 -0.01 0.02 -0.04 0.02 0.03 -0.01 11 1 0.37 -0.35 0.14 0.08 -0.26 0.08 -0.40 -0.36 0.09 12 1 0.08 -0.04 0.36 -0.03 0.01 0.28 0.08 -0.02 0.40 13 1 0.09 0.05 0.36 0.03 0.04 0.11 -0.10 -0.08 -0.37 14 6 0.02 -0.00 0.01 -0.04 -0.04 0.05 0.01 -0.02 0.01 15 1 -0.05 -0.06 -0.03 0.18 0.09 -0.40 0.11 0.06 -0.15 16 1 -0.06 -0.03 0.11 0.19 0.02 -0.27 -0.09 0.04 0.11 17 1 -0.16 -0.07 -0.04 0.16 0.51 -0.04 -0.18 0.10 -0.09 18 1 -0.34 -0.15 0.02 -0.11 -0.08 0.03 0.09 0.06 -0.01 19 1 -0.32 0.03 -0.17 -0.07 0.01 -0.04 0.07 -0.02 0.05 20 1 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 21 7 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.01 -0.02 22 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.03 0.01 0.01 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.05 0.05 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.01 -0.01 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.04 27 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.06 0.01 0.01 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.02 -0.03 29 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.04 -0.05 30 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.07 -0.11 -0.12 31 1 0.00 0.01 0.01 0.01 0.01 0.01 -0.12 -0.18 -0.20 32 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.20 -0.04 -0.04 33 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.02 -0.03 67 68 69 A A A Frequencies -- 1486.1389 1488.9744 1501.7042 Red. masses -- 1.6198 1.0847 1.0591 Frc consts -- 2.1078 1.4168 1.4072 IR Inten -- 16.6026 16.9345 32.8711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 2 6 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 3 6 0.01 0.01 -0.00 0.01 0.02 -0.01 0.00 -0.00 0.00 4 6 -0.03 0.01 -0.02 -0.02 -0.03 0.02 -0.01 -0.01 0.01 5 6 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 6 6 0.02 0.02 -0.01 0.02 0.01 0.00 0.02 0.01 -0.01 7 1 -0.10 -0.06 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 8 1 -0.11 0.01 -0.06 -0.05 0.02 -0.02 -0.11 0.01 -0.08 9 7 -0.01 -0.01 0.01 -0.00 0.02 -0.01 0.01 -0.01 -0.02 10 6 -0.02 -0.02 0.00 0.02 0.00 0.01 0.02 -0.03 -0.01 11 1 0.37 0.30 -0.07 -0.18 -0.13 0.03 0.08 -0.13 0.05 12 1 -0.09 0.03 -0.34 0.01 -0.01 0.14 -0.41 0.10 0.14 13 1 0.09 0.09 0.35 -0.05 -0.00 -0.18 -0.02 0.43 0.01 14 6 0.00 0.01 -0.00 -0.03 0.02 -0.01 -0.01 -0.04 -0.02 15 1 -0.05 -0.03 -0.00 -0.26 -0.14 0.35 0.31 0.25 0.34 16 1 0.02 -0.05 0.00 0.31 -0.05 -0.39 -0.15 0.47 -0.00 17 1 0.02 -0.00 0.00 0.54 -0.20 0.27 -0.02 -0.19 0.03 18 1 -0.08 -0.06 0.01 -0.07 -0.03 0.01 0.08 0.03 -0.02 19 1 -0.07 0.01 -0.04 -0.07 0.01 -0.04 0.01 -0.00 0.01 20 1 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 21 7 -0.04 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 22 7 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.03 0.07 0.07 0.01 0.01 0.01 0.00 0.00 0.00 24 6 -0.06 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.08 -0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.04 0.06 0.06 0.01 0.01 0.01 0.00 0.00 0.00 27 6 -0.09 0.02 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 28 6 0.05 -0.04 -0.04 0.01 -0.01 -0.01 0.00 -0.00 -0.00 29 1 -0.15 -0.06 -0.07 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 30 1 0.11 -0.17 -0.19 0.02 -0.03 -0.03 0.00 -0.00 -0.00 31 1 -0.17 -0.28 -0.30 -0.03 -0.05 -0.05 -0.00 -0.00 -0.00 32 1 -0.29 -0.06 -0.07 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 33 1 -0.03 -0.05 -0.05 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 1512.3078 1514.0985 1558.5257 Red. masses -- 1.9745 1.1495 7.3506 Frc consts -- 2.6607 1.5526 10.5197 IR Inten -- 9.2347 16.5198 61.0151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.01 0.01 2 6 0.01 -0.00 0.01 -0.02 0.01 -0.02 -0.02 -0.01 -0.00 3 6 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.04 0.02 0.00 4 6 -0.01 -0.00 -0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.04 0.00 0.02 6 6 0.01 0.01 -0.00 -0.02 -0.02 0.01 -0.01 0.00 -0.02 7 1 -0.02 -0.01 0.00 0.08 0.04 -0.01 -0.06 -0.01 -0.00 8 1 -0.05 0.00 -0.03 0.14 -0.02 0.09 -0.08 0.03 -0.06 9 7 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 10 6 -0.01 0.02 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 11 1 -0.05 0.03 -0.01 0.08 -0.07 0.02 0.02 0.02 -0.00 12 1 0.22 -0.05 -0.04 -0.47 0.12 0.11 0.02 -0.00 -0.03 13 1 0.00 -0.23 -0.03 -0.02 0.49 0.02 0.02 -0.04 0.04 14 6 -0.00 -0.02 -0.01 0.01 0.04 0.01 0.00 -0.00 -0.00 15 1 0.13 0.10 0.10 -0.27 -0.21 -0.24 0.00 0.01 0.04 16 1 -0.07 0.18 0.01 0.12 -0.40 0.01 0.01 0.05 -0.03 17 1 -0.02 -0.04 -0.00 0.01 0.09 -0.01 0.03 -0.01 0.01 18 1 -0.06 -0.03 0.01 0.17 0.08 -0.03 -0.07 -0.05 0.03 19 1 -0.02 0.00 -0.02 0.08 -0.01 0.05 -0.06 -0.00 -0.01 20 1 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.07 0.02 0.02 21 7 0.03 0.02 0.03 0.00 0.00 0.00 -0.34 -0.18 -0.20 22 7 -0.06 -0.02 -0.02 -0.01 -0.00 -0.00 0.36 0.19 0.21 23 6 0.12 -0.02 -0.02 0.03 -0.01 -0.01 -0.02 -0.04 -0.05 24 6 -0.06 0.08 0.09 -0.01 0.02 0.02 0.12 -0.01 -0.01 25 6 -0.09 -0.05 -0.05 -0.03 -0.01 -0.01 -0.19 0.02 0.03 26 6 0.09 0.01 0.01 0.02 -0.00 -0.00 0.06 -0.09 -0.10 27 6 -0.05 0.07 0.07 -0.01 0.02 0.02 -0.07 0.10 0.11 28 6 -0.09 -0.04 -0.04 -0.03 -0.01 -0.01 -0.01 -0.02 -0.02 29 1 0.36 -0.00 -0.00 0.10 0.00 0.00 0.18 -0.00 -0.00 30 1 0.29 -0.23 -0.25 0.08 -0.06 -0.06 0.21 -0.14 -0.15 31 1 0.03 -0.11 -0.12 0.02 -0.02 -0.02 0.21 0.12 0.13 32 1 0.38 -0.02 -0.02 0.11 -0.00 -0.00 0.46 0.09 0.10 33 1 0.31 -0.24 -0.26 0.08 -0.06 -0.06 0.03 0.10 0.11 73 74 75 A A A Frequencies -- 1621.4004 1622.8994 1630.6414 Red. masses -- 5.6757 4.2378 6.9782 Frc consts -- 8.7912 6.5762 10.9323 IR Inten -- 17.4542 368.2447 15.6496 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 -0.01 -0.01 -0.00 0.04 -0.03 2 6 -0.03 -0.00 -0.01 0.08 0.01 0.03 0.35 0.03 0.12 3 6 0.01 -0.00 0.01 -0.02 0.01 -0.02 -0.34 -0.09 -0.06 4 6 0.10 0.02 0.02 -0.33 -0.07 -0.07 0.00 -0.03 0.03 5 6 0.01 0.01 -0.00 -0.02 -0.01 0.01 0.34 0.06 0.09 6 6 -0.03 -0.01 -0.00 0.08 0.03 0.01 -0.35 -0.12 -0.04 7 1 0.02 0.03 -0.01 -0.07 -0.09 0.04 0.15 0.24 -0.17 8 1 0.04 0.00 0.02 -0.15 0.00 -0.07 -0.13 0.20 -0.22 9 7 -0.10 -0.02 -0.02 0.32 0.07 0.07 -0.00 0.03 -0.03 10 6 0.00 0.01 -0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 11 1 0.08 -0.02 0.01 -0.25 0.07 -0.04 -0.01 -0.02 0.01 12 1 0.01 0.01 -0.03 -0.05 -0.02 0.08 -0.01 -0.01 0.03 13 1 0.05 -0.08 0.11 -0.15 0.25 -0.38 -0.01 0.04 -0.02 14 6 0.01 -0.00 0.00 -0.02 0.02 -0.01 -0.00 -0.01 0.00 15 1 0.01 -0.00 0.03 -0.03 0.00 -0.11 0.01 -0.00 0.04 16 1 0.05 0.10 -0.09 -0.17 -0.34 0.31 0.01 0.05 -0.03 17 1 0.06 0.04 0.02 -0.19 -0.13 -0.06 0.02 -0.02 0.02 18 1 0.04 0.02 0.00 -0.15 -0.07 0.00 0.12 0.22 -0.18 19 1 0.02 -0.02 0.03 -0.07 0.05 -0.08 -0.16 0.18 -0.24 20 1 -0.01 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.11 -0.11 21 7 -0.03 -0.03 -0.04 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 22 7 0.05 0.05 0.05 0.02 0.01 0.01 0.00 0.00 0.00 23 6 -0.11 -0.20 -0.21 -0.04 -0.04 -0.05 -0.00 -0.00 -0.00 24 6 -0.05 0.15 0.17 0.00 0.03 0.03 -0.00 0.00 0.00 25 6 -0.06 -0.10 -0.11 -0.03 -0.02 -0.02 0.00 -0.00 -0.00 26 6 0.09 0.22 0.23 0.03 0.05 0.05 0.00 0.00 0.00 27 6 0.03 -0.17 -0.18 -0.01 -0.03 -0.03 0.00 -0.00 -0.00 28 6 0.12 0.10 0.11 0.04 0.02 0.02 0.00 0.00 0.00 29 1 -0.24 0.08 0.08 -0.07 0.01 0.01 -0.00 0.00 0.00 30 1 -0.30 0.10 0.11 -0.06 0.01 0.01 -0.00 0.00 0.00 31 1 -0.22 -0.28 -0.30 -0.04 -0.07 -0.07 -0.00 -0.00 -0.00 32 1 0.11 -0.10 -0.11 0.05 -0.02 -0.02 0.00 -0.00 -0.00 33 1 0.24 -0.10 -0.11 0.05 -0.01 -0.01 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 1634.5741 1692.3558 2960.4468 Red. masses -- 5.8984 6.1644 1.0782 Frc consts -- 9.2852 10.4022 5.5673 IR Inten -- 19.7149 437.6156 22.6346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.07 0.02 0.02 -0.02 -0.05 -0.06 2 6 0.01 0.00 0.00 -0.31 -0.03 -0.10 -0.00 0.00 -0.00 3 6 -0.03 -0.01 -0.00 0.32 0.09 0.04 0.00 0.00 -0.00 4 6 0.03 0.01 0.01 -0.15 -0.03 -0.03 -0.00 -0.00 -0.00 5 6 -0.02 -0.00 -0.01 0.32 0.04 0.10 0.00 -0.00 0.00 6 6 0.01 0.00 0.00 -0.30 -0.10 -0.04 -0.00 -0.00 0.00 7 1 0.00 -0.01 0.01 0.19 0.25 -0.16 -0.01 0.01 -0.01 8 1 0.03 -0.01 0.03 -0.19 0.18 -0.24 0.00 -0.00 -0.00 9 7 -0.02 -0.00 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 11 1 0.02 -0.01 0.00 -0.04 0.06 -0.01 0.00 -0.00 -0.00 12 1 0.01 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 13 1 0.01 -0.02 0.03 -0.01 0.04 -0.06 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 15 1 0.01 0.00 0.00 -0.04 -0.02 0.02 0.00 -0.00 0.00 16 1 0.01 0.02 -0.02 -0.01 -0.05 0.05 -0.00 -0.00 -0.00 17 1 0.01 0.02 0.00 -0.01 -0.07 0.00 -0.00 0.00 0.00 18 1 0.03 0.03 -0.01 -0.19 -0.25 0.17 0.00 -0.00 -0.00 19 1 0.00 0.01 -0.01 0.19 -0.17 0.25 -0.01 -0.01 0.01 20 1 0.02 -0.00 -0.00 0.03 0.01 0.00 0.25 0.66 0.70 21 7 0.12 0.05 0.06 0.05 0.01 0.02 0.00 -0.00 -0.00 22 7 -0.12 -0.05 -0.06 -0.04 -0.02 -0.02 -0.00 0.00 0.00 23 6 -0.18 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.23 -0.09 -0.10 0.01 -0.01 -0.01 -0.00 0.00 0.00 25 6 -0.31 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 26 6 0.15 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.22 0.08 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.33 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 29 1 -0.41 -0.08 -0.08 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.08 -0.20 -0.22 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 31 1 0.11 -0.09 -0.10 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.36 0.07 0.08 0.01 0.00 0.00 -0.00 0.00 0.00 33 1 -0.10 0.21 0.23 -0.01 0.01 0.01 -0.00 -0.00 -0.00 79 80 81 A A A Frequencies -- 3059.4359 3062.9365 3141.1505 Red. masses -- 1.0390 1.0406 1.0979 Frc consts -- 5.7302 5.7519 6.3827 IR Inten -- 7.9801 14.5926 6.1603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.05 0.03 0.05 11 1 -0.05 0.17 0.47 -0.06 0.22 0.61 0.03 -0.15 -0.41 12 1 -0.07 -0.23 -0.02 -0.08 -0.29 -0.02 -0.09 -0.26 -0.00 13 1 0.25 0.02 -0.08 0.30 0.02 -0.10 0.62 0.06 -0.19 14 6 0.02 0.01 -0.03 -0.02 -0.01 0.03 0.01 0.03 0.04 15 1 0.20 -0.25 0.01 -0.15 0.19 -0.01 0.15 -0.18 0.02 16 1 -0.23 -0.07 -0.20 0.18 0.05 0.15 -0.31 -0.08 -0.25 17 1 -0.23 0.16 0.58 0.18 -0.13 -0.46 0.11 -0.07 -0.27 18 1 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 19 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3145.9658 3171.2428 3171.7927 Red. masses -- 1.0968 1.1061 1.0867 Frc consts -- 6.3959 6.5542 6.4414 IR Inten -- 5.8417 4.0473 0.6210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 -0.00 0.00 -0.01 -0.02 0.03 -0.03 0.00 -0.00 0.00 8 1 -0.02 -0.03 0.02 -0.05 -0.07 0.05 0.00 0.00 -0.00 9 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 -0.03 0.03 0.03 -0.02 -0.04 -0.01 -0.00 0.00 0.00 11 1 0.02 -0.10 -0.27 -0.01 0.03 0.09 0.00 -0.00 -0.00 12 1 -0.08 -0.23 -0.01 0.11 0.38 0.02 -0.00 -0.00 -0.00 13 1 0.38 0.04 -0.11 0.15 0.01 -0.05 0.00 0.00 -0.00 14 6 0.00 -0.05 -0.06 0.07 -0.04 0.03 -0.00 0.00 -0.00 15 1 -0.29 0.36 -0.04 -0.42 0.54 -0.04 0.00 -0.00 0.00 16 1 0.40 0.10 0.31 -0.42 -0.13 -0.35 0.00 0.00 0.00 17 1 -0.16 0.11 0.40 -0.01 0.01 0.07 -0.00 0.00 -0.00 18 1 -0.01 0.01 -0.02 0.03 -0.03 0.04 0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 0.02 0.02 -0.02 0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.04 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.02 0.02 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.01 0.01 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 29 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.12 0.13 30 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.33 -0.17 -0.18 31 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.61 -0.18 -0.19 32 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.39 0.42 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.10 -0.05 -0.06 85 86 87 A A A Frequencies -- 3175.6681 3180.5838 3187.3818 Red. masses -- 1.1054 1.0891 1.0923 Frc consts -- 6.5680 6.4916 6.5382 IR Inten -- 1.4137 7.0340 17.8174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.01 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.01 0.01 8 1 0.02 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.02 0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.21 0.70 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.45 0.03 -0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.18 -0.24 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 0.24 0.07 0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 0.06 -0.06 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 0.04 0.05 -0.04 0.00 0.00 -0.00 0.01 0.02 -0.01 20 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 25 6 0.00 -0.00 -0.00 0.01 -0.04 -0.04 -0.00 0.03 0.03 26 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.05 0.01 0.01 27 6 -0.00 -0.00 -0.00 -0.04 -0.02 -0.02 -0.00 -0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.01 0.04 0.04 29 1 0.00 -0.00 -0.00 0.06 -0.31 -0.33 0.09 -0.43 -0.47 30 1 0.00 0.00 0.00 0.50 0.26 0.28 0.02 0.02 0.02 31 1 -0.00 0.00 0.00 -0.05 0.01 0.01 0.56 -0.16 -0.17 32 1 -0.00 0.00 0.00 -0.08 0.41 0.45 0.05 -0.28 -0.31 33 1 0.00 0.00 0.00 -0.11 -0.06 -0.06 0.14 0.08 0.08 88 89 90 A A A Frequencies -- 3187.5975 3188.2843 3196.2372 Red. masses -- 1.0899 1.0917 1.0965 Frc consts -- 6.5245 6.5381 6.5999 IR Inten -- 1.0270 1.0007 22.0039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.03 -0.05 0.03 -0.03 -0.04 0.03 -0.00 -0.00 0.00 3 6 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 6 6 0.03 -0.03 0.04 -0.03 0.04 -0.05 -0.00 0.00 -0.00 7 1 -0.29 0.32 -0.42 0.37 -0.41 0.54 0.00 -0.00 0.01 8 1 -0.04 -0.06 0.04 0.06 0.09 -0.06 0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 12 1 -0.02 -0.07 -0.00 -0.02 -0.06 -0.00 -0.00 -0.00 -0.00 13 1 -0.03 -0.00 0.01 -0.03 -0.00 0.01 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.02 -0.03 0.00 -0.03 0.04 -0.00 -0.00 0.00 -0.00 16 1 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 18 1 0.05 -0.06 0.08 0.04 -0.05 0.07 0.00 -0.00 0.00 19 1 0.38 0.55 -0.40 0.29 0.43 -0.31 0.00 0.01 -0.00 20 1 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 21 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.04 29 1 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.09 0.39 0.42 30 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.52 0.27 0.29 31 1 -0.01 0.00 0.00 -0.02 0.01 0.01 0.39 -0.11 -0.12 32 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.02 -0.12 -0.13 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.10 0.05 0.06 91 92 93 A A A Frequencies -- 3206.1622 3232.4409 3233.4066 Red. masses -- 1.0930 1.0922 1.0933 Frc consts -- 6.6195 6.7239 6.7348 IR Inten -- 5.3336 0.0795 0.0879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 3 6 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.04 0.04 -0.06 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.04 -0.06 0.04 -0.02 -0.02 0.02 6 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 7 1 -0.00 0.00 -0.00 -0.07 0.07 -0.10 -0.03 0.04 -0.05 8 1 -0.00 -0.00 0.00 0.43 0.66 -0.44 0.18 0.28 -0.19 9 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 12 1 0.00 0.00 0.00 0.02 0.05 0.00 -0.04 -0.11 -0.00 13 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.00 0.01 14 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 15 1 0.00 -0.00 0.00 -0.06 0.07 -0.01 -0.03 0.03 -0.00 16 1 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.01 -0.00 -0.01 17 1 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 18 1 -0.00 0.00 -0.00 -0.18 0.19 -0.27 0.42 -0.46 0.65 19 1 -0.00 -0.00 0.00 0.03 0.04 -0.03 -0.07 -0.10 0.07 20 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 24 6 -0.07 -0.03 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.05 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 1 -0.09 0.02 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.04 0.18 0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.76 0.39 0.42 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 7 and mass 14.00307 Atom 22 has atomic number 7 and mass 14.00307 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 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 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 226.13442 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1050.119342 11494.241526 11533.833590 X 0.999995 0.002545 0.001801 Y -0.002121 0.978704 -0.205266 Z -0.002285 0.205261 0.978705 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08248 0.00754 0.00751 Rotational constants (GHZ): 1.71861 0.15701 0.15647 Zero-point vibrational energy 721414.8 (Joules/Mol) 172.42228 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.04 30.92 52.42 83.58 124.07 (Kelvin) 145.58 146.85 177.81 263.17 331.00 372.25 420.48 483.50 510.88 600.87 609.10 617.99 646.47 711.51 736.52 783.48 788.95 863.36 891.16 905.62 1004.22 1025.34 1062.11 1103.14 1133.07 1192.13 1225.44 1234.78 1326.23 1347.48 1370.88 1395.31 1430.76 1442.22 1460.96 1464.29 1467.50 1486.30 1492.77 1525.66 1540.57 1580.77 1592.63 1665.79 1675.08 1688.24 1698.69 1729.60 1741.46 1767.75 1783.07 1820.90 1921.92 1929.92 1939.96 1983.39 2056.01 2081.48 2095.96 2098.84 2134.58 2138.22 2142.30 2160.62 2175.87 2178.45 2242.37 2332.83 2334.99 2346.13 2351.79 2434.92 4259.42 4401.85 4406.88 4519.41 4526.34 4562.71 4563.50 4569.08 4576.15 4585.93 4586.24 4587.23 4598.67 4612.95 4650.76 4652.15 Zero-point correction= 0.274772 (Hartree/Particle) Thermal correction to Energy= 0.290636 Thermal correction to Enthalpy= 0.291580 Thermal correction to Gibbs Free Energy= 0.228149 Sum of electronic and zero-point Energies= -707.070417 Sum of electronic and thermal Energies= -707.054554 Sum of electronic and thermal Enthalpies= -707.053609 Sum of electronic and thermal Free Energies= -707.117040 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 182.377 59.737 133.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.150 Rotational 0.889 2.981 33.298 Vibrational 180.599 53.776 58.053 Vibration 1 0.593 1.986 7.353 Vibration 2 0.593 1.985 6.492 Vibration 3 0.594 1.982 5.444 Vibration 4 0.596 1.974 4.521 Vibration 5 0.601 1.959 3.744 Vibration 6 0.604 1.948 3.431 Vibration 7 0.604 1.948 3.414 Vibration 8 0.610 1.929 3.044 Vibration 9 0.630 1.863 2.298 Vibration 10 0.652 1.795 1.879 Vibration 11 0.668 1.748 1.670 Vibration 12 0.688 1.688 1.461 Vibration 13 0.717 1.604 1.231 Vibration 14 0.731 1.565 1.144 Vibration 15 0.781 1.432 0.900 Vibration 16 0.786 1.419 0.881 Vibration 17 0.791 1.406 0.860 Vibration 18 0.808 1.362 0.798 Vibration 19 0.850 1.262 0.672 Vibration 20 0.867 1.224 0.629 Vibration 21 0.900 1.152 0.556 Vibration 22 0.904 1.143 0.548 Vibration 23 0.958 1.032 0.450 Vibration 24 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.114506-104 -104.941171 -241.635976 Total V=0 0.278770D+22 21.445246 49.379503 Vib (Bot) 0.202830-119 -119.692867 -275.603011 Vib (Bot) 1 0.148786D+02 1.172562 2.699923 Vib (Bot) 2 0.963983D+01 0.984069 2.265904 Vib (Bot) 3 0.568067D+01 0.754399 1.737069 Vib (Bot) 4 0.355578D+01 0.550935 1.268575 Vib (Bot) 5 0.238584D+01 0.377641 0.869549 Vib (Bot) 6 0.202780D+01 0.307025 0.706952 Vib (Bot) 7 0.200987D+01 0.303168 0.698071 Vib (Bot) 8 0.165218D+01 0.218058 0.502097 Vib (Bot) 9 0.109697D+01 0.040195 0.092552 Vib (Bot) 10 0.856122D+00 -0.067464 -0.155343 Vib (Bot) 11 0.751193D+00 -0.124248 -0.286092 Vib (Bot) 12 0.653541D+00 -0.184727 -0.425350 Vib (Bot) 13 0.553932D+00 -0.256543 -0.590712 Vib (Bot) 14 0.517881D+00 -0.285770 -0.658010 Vib (Bot) 15 0.421208D+00 -0.375503 -0.864628 Vib (Bot) 16 0.413705D+00 -0.383310 -0.882603 Vib (Bot) 17 0.405804D+00 -0.391684 -0.901885 Vib (Bot) 18 0.381869D+00 -0.418085 -0.962677 Vib (Bot) 19 0.333960D+00 -0.476305 -1.096733 Vib (Bot) 20 0.317654D+00 -0.498045 -1.146792 Vib (Bot) 21 0.289695D+00 -0.538059 -1.238927 Vib (Bot) 22 0.286647D+00 -0.542653 -1.249505 Vib (Bot) 23 0.248823D+00 -0.604110 -1.391015 Vib (Bot) 24 0.236256D+00 -0.626616 -1.442837 Vib (V=0) 0.493799D+07 6.693550 15.412468 Vib (V=0) 1 0.153870D+02 1.187153 2.733522 Vib (V=0) 2 0.101528D+02 1.006585 2.317749 Vib (V=0) 3 0.620263D+01 0.792576 1.824974 Vib (V=0) 4 0.409077D+01 0.611805 1.408732 Vib (V=0) 5 0.293767D+01 0.468002 1.077615 Vib (V=0) 6 0.258853D+01 0.413054 0.951092 Vib (V=0) 7 0.257113D+01 0.410124 0.944346 Vib (V=0) 8 0.222618D+01 0.347561 0.800288 Vib (V=0) 9 0.170555D+01 0.231864 0.533886 Vib (V=0) 10 0.149144D+01 0.173604 0.399739 Vib (V=0) 11 0.140238D+01 0.146866 0.338172 Vib (V=0) 12 0.132287D+01 0.121517 0.279804 Vib (V=0) 13 0.124622D+01 0.095594 0.220113 Vib (V=0) 14 0.121986D+01 0.086310 0.198737 Vib (V=0) 15 0.115377D+01 0.062120 0.143036 Vib (V=0) 16 0.114896D+01 0.060306 0.138859 Vib (V=0) 17 0.114395D+01 0.058409 0.134491 Vib (V=0) 18 0.112915D+01 0.052750 0.121461 Vib (V=0) 19 0.110127D+01 0.041895 0.096467 Vib (V=0) 20 0.109237D+01 0.038370 0.088351 Vib (V=0) 21 0.107786D+01 0.032563 0.074978 Vib (V=0) 22 0.107634D+01 0.031949 0.073565 Vib (V=0) 23 0.105849D+01 0.024687 0.056845 Vib (V=0) 24 0.105301D+01 0.022431 0.051650 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.133661D+09 8.126004 18.710815 Rotational 0.422369D+07 6.625692 15.256219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127018 0.000076927 0.000008885 2 6 0.000061558 0.000011428 -0.000013714 3 6 -0.000051624 0.000086055 -0.000046766 4 6 0.000057066 0.000001399 0.000160660 5 6 -0.000104937 -0.000034204 -0.000101006 6 6 0.000075737 -0.000065341 -0.000003883 7 1 -0.000041579 -0.000017065 -0.000024178 8 1 -0.000013065 0.000028408 -0.000035011 9 7 -0.000076414 0.000035917 -0.000071323 10 6 0.000024860 -0.000078135 0.000026867 11 1 -0.000022615 0.000002024 -0.000002900 12 1 -0.000024462 -0.000037535 -0.000017672 13 1 -0.000016706 -0.000007196 -0.000027260 14 6 0.000093351 0.000074818 0.000053179 15 1 0.000050552 -0.000026547 0.000018246 16 1 0.000016066 0.000014604 0.000019295 17 1 0.000007632 -0.000035780 -0.000018283 18 1 0.000051699 0.000014377 0.000053425 19 1 -0.000023229 -0.000001289 -0.000011752 20 1 0.000042874 -0.000003491 0.000008973 21 7 -0.000057741 -0.000014740 -0.000071255 22 7 0.000116244 -0.000107990 0.000133005 23 6 -0.000114359 0.000180286 -0.000097572 24 6 0.000037642 -0.000076645 0.000018339 25 6 -0.000032378 0.000001015 -0.000017235 26 6 0.000010120 0.000007371 0.000016822 27 6 0.000000793 0.000012291 -0.000007007 28 6 0.000058245 -0.000031112 0.000035996 29 1 -0.000014913 -0.000004152 -0.000005896 30 1 0.000004737 -0.000010474 0.000001124 31 1 0.000002853 -0.000003707 -0.000001529 32 1 0.000012538 -0.000004008 0.000007914 33 1 -0.000003525 0.000012492 0.000011513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180286 RMS 0.000053445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000339134 RMS 0.000059893 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 --- 0.00017 0.00085 0.00195 0.00207 0.00248 Eigenvalues --- 0.00750 0.01080 0.01244 0.01653 0.01720 Eigenvalues --- 0.01758 0.01862 0.01934 0.01982 0.02193 Eigenvalues --- 0.02297 0.02362 0.02398 0.02546 0.02758 Eigenvalues --- 0.02852 0.02889 0.03151 0.04327 0.05601 Eigenvalues --- 0.05899 0.05965 0.06050 0.06117 0.06493 Eigenvalues --- 0.09023 0.10691 0.11002 0.11355 0.11536 Eigenvalues --- 0.11721 0.11791 0.12407 0.12423 0.12513 Eigenvalues --- 0.12761 0.12877 0.13554 0.16181 0.17047 Eigenvalues --- 0.17460 0.17678 0.18228 0.18578 0.18655 Eigenvalues --- 0.18894 0.19593 0.19704 0.20429 0.21006 Eigenvalues --- 0.22741 0.25372 0.25935 0.26921 0.28224 Eigenvalues --- 0.28312 0.30472 0.31463 0.33078 0.33264 Eigenvalues --- 0.33677 0.34090 0.34688 0.34753 0.35348 Eigenvalues --- 0.35473 0.35514 0.35555 0.35853 0.35864 Eigenvalues --- 0.35867 0.35954 0.35996 0.36050 0.36420 Eigenvalues --- 0.37192 0.38046 0.39751 0.41012 0.44598 Eigenvalues --- 0.45589 0.46684 0.50586 0.51171 0.54410 Eigenvalues --- 0.59106 0.63832 0.75319 Angle between quadratic step and forces= 81.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03751324 RMS(Int)= 0.00040175 Iteration 2 RMS(Cart)= 0.00069275 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81549 -0.00004 0.00000 -0.00024 -0.00024 2.81525 R2 2.81605 0.00001 0.00000 0.00029 0.00029 2.81634 R3 2.08231 -0.00001 0.00000 0.00057 0.00057 2.08287 R4 2.81725 -0.00006 0.00000 -0.00173 -0.00173 2.81552 R5 2.52995 -0.00000 0.00000 -0.00005 -0.00005 2.52990 R6 2.04717 0.00002 0.00000 0.00006 0.00006 2.04723 R7 2.74456 -0.00001 0.00000 0.00024 0.00024 2.74480 R8 2.03854 0.00004 0.00000 0.00021 0.00021 2.03875 R9 2.74482 0.00014 0.00000 0.00000 0.00000 2.74482 R10 2.48358 0.00003 0.00000 -0.00013 -0.00013 2.48345 R11 2.52999 0.00001 0.00000 0.00002 0.00002 2.53002 R12 2.03860 0.00000 0.00000 0.00000 0.00000 2.03861 R13 2.04715 0.00001 0.00000 0.00001 0.00001 2.04716 R14 2.78321 0.00001 0.00000 0.00165 0.00165 2.78486 R15 2.78517 0.00014 0.00000 -0.00149 -0.00149 2.78368 R16 2.06189 0.00000 0.00000 -0.00005 -0.00005 2.06184 R17 2.04962 0.00004 0.00000 0.00119 0.00119 2.05081 R18 2.05327 -0.00002 0.00000 -0.00063 -0.00063 2.05264 R19 2.05074 -0.00003 0.00000 -0.00145 -0.00145 2.04929 R20 2.05211 0.00003 0.00000 0.00084 0.00084 2.05295 R21 2.06173 0.00004 0.00000 0.00045 0.00045 2.06218 R22 2.34493 -0.00010 0.00000 0.00001 0.00001 2.34494 R23 2.69300 0.00009 0.00000 0.00026 0.00026 2.69326 R24 2.64590 -0.00006 0.00000 -0.00024 -0.00024 2.64566 R25 2.63655 -0.00005 0.00000 -0.00010 -0.00010 2.63645 R26 2.61822 0.00001 0.00000 0.00009 0.00009 2.61831 R27 2.04346 0.00001 0.00000 0.00002 0.00002 2.04348 R28 2.64066 -0.00001 0.00000 -0.00005 -0.00005 2.64061 R29 2.04693 -0.00000 0.00000 -0.00001 -0.00001 2.04692 R30 2.62841 0.00001 0.00000 0.00003 0.00003 2.62844 R31 2.04707 -0.00000 0.00000 -0.00001 -0.00001 2.04706 R32 2.62754 -0.00001 0.00000 -0.00000 -0.00000 2.62753 R33 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R34 2.04652 0.00001 0.00000 0.00002 0.00002 2.04654 A1 1.97830 -0.00001 0.00000 -0.00023 -0.00027 1.97803 A2 1.88611 0.00001 0.00000 -0.00184 -0.00183 1.88428 A3 1.91248 0.00003 0.00000 0.00297 0.00297 1.91546 A4 1.88315 -0.00003 0.00000 -0.00255 -0.00255 1.88060 A5 1.91429 0.00003 0.00000 0.00167 0.00168 1.91597 A6 1.88703 -0.00002 0.00000 -0.00017 -0.00017 1.88686 A7 2.15119 0.00001 0.00000 -0.00110 -0.00114 2.15005 A8 2.03996 -0.00003 0.00000 0.00045 0.00047 2.04042 A9 2.09198 0.00001 0.00000 0.00061 0.00063 2.09260 A10 2.11100 0.00005 0.00000 0.00060 0.00056 2.11156 A11 2.08375 0.00004 0.00000 0.00144 0.00146 2.08521 A12 2.08762 -0.00009 0.00000 -0.00199 -0.00197 2.08565 A13 2.06001 -0.00008 0.00000 -0.00023 -0.00027 2.05974 A14 2.11345 -0.00022 0.00000 -0.00460 -0.00458 2.10887 A15 2.10968 0.00030 0.00000 0.00486 0.00487 2.11455 A16 2.11170 0.00001 0.00000 -0.00074 -0.00078 2.11092 A17 2.08695 0.00004 0.00000 0.00148 0.00149 2.08844 A18 2.08404 -0.00004 0.00000 -0.00087 -0.00085 2.08318 A19 2.15075 0.00002 0.00000 0.00021 0.00017 2.15092 A20 2.03982 -0.00005 0.00000 -0.00056 -0.00054 2.03928 A21 2.09217 0.00004 0.00000 0.00025 0.00026 2.09243 A22 2.14557 -0.00027 0.00000 -0.00586 -0.00587 2.13970 A23 2.13933 0.00034 0.00000 0.00613 0.00612 2.14545 A24 1.99828 -0.00007 0.00000 -0.00025 -0.00026 1.99802 A25 1.92036 0.00002 0.00000 0.00195 0.00195 1.92231 A26 1.93858 -0.00004 0.00000 -0.00317 -0.00317 1.93541 A27 1.88244 -0.00002 0.00000 0.00013 0.00013 1.88257 A28 1.92310 0.00001 0.00000 0.00030 0.00030 1.92340 A29 1.90433 0.00002 0.00000 0.00026 0.00026 1.90459 A30 1.89409 0.00001 0.00000 0.00056 0.00056 1.89465 A31 1.93625 0.00008 0.00000 0.00236 0.00236 1.93861 A32 1.88331 -0.00001 0.00000 -0.00079 -0.00079 1.88252 A33 1.92165 -0.00003 0.00000 -0.00162 -0.00162 1.92003 A34 1.89410 -0.00003 0.00000 -0.00043 -0.00043 1.89367 A35 1.92363 -0.00002 0.00000 -0.00020 -0.00020 1.92344 A36 1.90397 0.00001 0.00000 0.00067 0.00067 1.90464 A37 1.96114 -0.00018 0.00000 -0.00072 -0.00072 1.96043 A38 2.02662 0.00002 0.00000 0.00041 0.00041 2.02703 A39 2.17404 -0.00001 0.00000 0.00011 0.00011 2.17416 A40 2.00835 -0.00005 0.00000 -0.00037 -0.00037 2.00798 A41 2.10079 0.00005 0.00000 0.00026 0.00026 2.10105 A42 2.08267 -0.00002 0.00000 -0.00017 -0.00017 2.08249 A43 2.09053 0.00002 0.00000 0.00025 0.00025 2.09078 A44 2.10999 0.00000 0.00000 -0.00008 -0.00008 2.10991 A45 2.10093 -0.00000 0.00000 0.00003 0.00003 2.10096 A46 2.09044 -0.00001 0.00000 -0.00012 -0.00012 2.09032 A47 2.09181 0.00002 0.00000 0.00010 0.00010 2.09191 A48 2.09779 -0.00000 0.00000 0.00004 0.00004 2.09783 A49 2.09117 0.00000 0.00000 0.00002 0.00002 2.09120 A50 2.09422 -0.00000 0.00000 -0.00006 -0.00006 2.09416 A51 2.09041 -0.00001 0.00000 -0.00006 -0.00006 2.09035 A52 2.09876 0.00002 0.00000 0.00012 0.00012 2.09888 A53 2.09402 -0.00001 0.00000 -0.00006 -0.00006 2.09396 A54 2.09378 -0.00002 0.00000 -0.00009 -0.00009 2.09369 A55 2.07485 0.00002 0.00000 0.00014 0.00014 2.07499 A56 2.11456 -0.00000 0.00000 -0.00005 -0.00005 2.11451 D1 -0.08994 -0.00001 0.00000 -0.01680 -0.01680 -0.10674 D2 3.06344 0.00002 0.00000 -0.01285 -0.01285 3.05059 D3 1.99624 -0.00005 0.00000 -0.02139 -0.02139 1.97485 D4 -1.13357 -0.00002 0.00000 -0.01744 -0.01744 -1.15101 D5 -2.23455 -0.00006 0.00000 -0.02100 -0.02100 -2.25555 D6 0.91883 -0.00003 0.00000 -0.01706 -0.01705 0.90177 D7 0.07413 -0.00000 0.00000 0.01455 0.01456 0.08869 D8 -3.09985 -0.00001 0.00000 0.01098 0.01099 -3.08886 D9 -2.01374 0.00002 0.00000 0.01873 0.01874 -1.99500 D10 1.09547 0.00001 0.00000 0.01516 0.01517 1.11063 D11 2.21774 0.00005 0.00000 0.01948 0.01948 2.23722 D12 -0.95623 0.00004 0.00000 0.01591 0.01591 -0.94033 D13 -2.06388 -0.00003 0.00000 -0.00777 -0.00778 -2.07165 D14 2.03721 -0.00005 0.00000 -0.01065 -0.01064 2.02657 D15 -0.01206 -0.00001 0.00000 -0.00842 -0.00842 -0.02048 D16 0.05025 -0.00001 0.00000 0.00280 0.00280 0.05305 D17 -3.13504 0.00003 0.00000 0.00417 0.00417 -3.13087 D18 -3.10347 -0.00004 0.00000 -0.00126 -0.00126 -3.10472 D19 -0.00557 -0.00000 0.00000 0.00011 0.00011 -0.00546 D20 0.01207 0.00004 0.00000 0.01447 0.01448 0.02655 D21 -3.13927 0.00009 0.00000 0.01731 0.01731 -3.12197 D22 -3.08573 -0.00000 0.00000 0.01302 0.01302 -3.07271 D23 0.04611 0.00005 0.00000 0.01585 0.01585 0.06196 D24 -0.02746 -0.00005 0.00000 -0.01671 -0.01671 -0.04417 D25 -3.13490 -0.00001 0.00000 -0.01219 -0.01218 3.13610 D26 3.12386 -0.00009 0.00000 -0.01949 -0.01949 3.10437 D27 0.01642 -0.00005 0.00000 -0.01497 -0.01497 0.00145 D28 0.11568 0.00008 0.00000 0.00921 0.00921 0.12489 D29 -3.02440 0.00004 0.00000 0.00013 0.00012 -3.02427 D30 -3.03594 0.00013 0.00000 0.01210 0.01210 -3.02385 D31 0.10717 0.00009 0.00000 0.00301 0.00301 0.11018 D32 -0.01947 0.00003 0.00000 0.00166 0.00166 -0.01781 D33 -3.12775 0.00004 0.00000 0.00535 0.00535 -3.12240 D34 3.08803 -0.00001 0.00000 -0.00281 -0.00281 3.08522 D35 -0.02025 0.00000 0.00000 0.00088 0.00088 -0.01937 D36 -1.56174 -0.00000 0.00000 0.05154 0.05155 -1.51019 D37 0.57245 -0.00001 0.00000 0.05111 0.05113 0.62358 D38 2.64597 -0.00003 0.00000 0.05004 0.05005 2.69603 D39 1.57845 0.00004 0.00000 0.05995 0.05994 1.63839 D40 -2.57054 0.00003 0.00000 0.05953 0.05951 -2.51103 D41 -0.49702 0.00001 0.00000 0.05845 0.05844 -0.43858 D42 0.65529 0.00002 0.00000 -0.06548 -0.06547 0.58982 D43 2.72801 0.00003 0.00000 -0.06513 -0.06511 2.66289 D44 -1.47889 0.00001 0.00000 -0.06572 -0.06570 -1.54459 D45 -2.48491 -0.00002 0.00000 -0.07386 -0.07387 -2.55878 D46 -0.41219 -0.00001 0.00000 -0.07350 -0.07352 -0.48571 D47 1.66410 -0.00003 0.00000 -0.07409 -0.07410 1.59000 D48 -3.14125 -0.00001 0.00000 0.00135 0.00135 -3.13990 D49 0.00425 -0.00006 0.00000 -0.00912 -0.00912 -0.00487 D50 -3.13762 -0.00006 0.00000 -0.00884 -0.00884 3.13673 D51 -3.14151 0.00000 0.00000 -0.00036 -0.00036 3.14132 D52 0.00028 -0.00001 0.00000 -0.00080 -0.00080 -0.00052 D53 0.00037 0.00000 0.00000 -0.00065 -0.00065 -0.00028 D54 -3.14102 -0.00001 0.00000 -0.00109 -0.00109 3.14107 D55 3.14130 0.00000 0.00000 0.00092 0.00092 -3.14097 D56 -0.00024 0.00000 0.00000 0.00053 0.00053 0.00028 D57 -0.00056 0.00000 0.00000 0.00118 0.00118 0.00062 D58 3.14109 0.00000 0.00000 0.00079 0.00079 -3.14131 D59 0.00003 -0.00001 0.00000 -0.00022 -0.00022 -0.00020 D60 -3.14152 -0.00000 0.00000 -0.00020 -0.00020 3.14146 D61 3.14142 0.00000 0.00000 0.00022 0.00022 -3.14154 D62 -0.00013 0.00000 0.00000 0.00024 0.00024 0.00011 D63 -0.00024 0.00000 0.00000 0.00057 0.00057 0.00033 D64 3.14152 0.00000 0.00000 0.00029 0.00029 -3.14137 D65 3.14131 0.00000 0.00000 0.00055 0.00055 -3.14132 D66 -0.00011 0.00000 0.00000 0.00027 0.00027 0.00016 D67 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D68 -3.14134 0.00000 0.00000 -0.00029 -0.00029 3.14155 D69 3.14148 0.00000 0.00000 0.00024 0.00024 -3.14147 D70 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00008 D71 0.00034 -0.00001 0.00000 -0.00083 -0.00083 -0.00048 D72 -3.14130 -0.00000 0.00000 -0.00043 -0.00043 3.14145 D73 -3.14145 -0.00000 0.00000 -0.00058 -0.00058 3.14116 D74 0.00009 -0.00000 0.00000 -0.00019 -0.00019 -0.00009 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.139297 0.001800 NO RMS Displacement 0.037453 0.001200 NO Predicted change in Energy=-1.339948D-05 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4903 -DE/DX = 0.0 ! ! R3 R(1,20) 1.1022 -DE/DX = 0.0 ! ! R4 R(1,21) 1.4899 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3388 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0833 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4525 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0789 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4525 -DE/DX = 0.0001 ! ! R10 R(4,9) 1.3142 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3388 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0788 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0833 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4737 -DE/DX = 0.0 ! ! R15 R(9,14) 1.4731 -DE/DX = 0.0001 ! ! R16 R(10,11) 1.0911 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0852 -DE/DX = 0.0 ! ! R18 R(10,13) 1.0862 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0844 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0864 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0913 -DE/DX = 0.0 ! ! R22 R(21,22) 1.2409 -DE/DX = -0.0001 ! ! R23 R(22,23) 1.4252 -DE/DX = 0.0001 ! ! R24 R(23,24) 1.4 -DE/DX = -0.0001 ! ! R25 R(23,28) 1.3951 -DE/DX = 0.0 ! ! R26 R(24,25) 1.3855 -DE/DX = 0.0 ! ! R27 R(24,33) 1.0814 -DE/DX = 0.0 ! ! R28 R(25,26) 1.3974 -DE/DX = 0.0 ! ! R29 R(25,32) 1.0832 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3909 -DE/DX = 0.0 ! ! R31 R(26,31) 1.0833 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3904 -DE/DX = 0.0 ! ! R33 R(27,30) 1.0828 -DE/DX = 0.0 ! ! R34 R(28,29) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3329 -DE/DX = 0.0 ! ! A2 A(2,1,20) 107.9611 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.7476 -DE/DX = 0.0 ! ! A4 A(6,1,20) 107.7505 -DE/DX = 0.0 ! ! A5 A(6,1,21) 109.7768 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.1091 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.189 -DE/DX = 0.0 ! ! A8 A(1,2,19) 116.9076 -DE/DX = 0.0 ! ! A9 A(3,2,19) 119.8973 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9837 -DE/DX = 0.0001 ! ! A11 A(2,3,18) 119.4735 -DE/DX = 0.0 ! ! A12 A(4,3,18) 119.4988 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 118.0146 -DE/DX = -0.0001 ! ! A14 A(3,4,9) 120.8294 -DE/DX = -0.0002 ! ! A15 A(5,4,9) 121.1548 -DE/DX = 0.0003 ! ! A16 A(4,5,6) 120.9471 -DE/DX = 0.0 ! ! A17 A(4,5,8) 119.6588 -DE/DX = 0.0 ! ! A18 A(6,5,8) 119.3575 -DE/DX = 0.0 ! ! A19 A(1,6,5) 123.2387 -DE/DX = 0.0 ! ! A20 A(1,6,7) 116.8419 -DE/DX = -0.0001 ! ! A21 A(5,6,7) 119.8875 -DE/DX = 0.0 ! ! A22 A(4,9,10) 122.5959 -DE/DX = -0.0003 ! ! A23 A(4,9,14) 122.925 -DE/DX = 0.0003 ! ! A24 A(10,9,14) 114.4779 -DE/DX = -0.0001 ! ! A25 A(9,10,11) 110.1403 -DE/DX = 0.0 ! ! A26 A(9,10,12) 110.8908 -DE/DX = 0.0 ! ! A27 A(9,10,13) 107.863 -DE/DX = 0.0 ! ! A28 A(11,10,12) 110.2029 -DE/DX = 0.0 ! ! A29 A(11,10,13) 109.1249 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.5555 -DE/DX = 0.0 ! ! A31 A(9,14,15) 111.0741 -DE/DX = 0.0001 ! ! A32 A(9,14,16) 107.8607 -DE/DX = 0.0 ! ! A33 A(9,14,17) 110.0097 -DE/DX = 0.0 ! ! A34 A(15,14,16) 108.4991 -DE/DX = 0.0 ! ! A35 A(15,14,17) 110.2048 -DE/DX = 0.0 ! ! A36 A(16,14,17) 109.1277 -DE/DX = 0.0 ! ! A37 A(1,21,22) 112.3242 -DE/DX = -0.0002 ! ! A38 A(21,22,23) 116.1401 -DE/DX = 0.0 ! ! A39 A(22,23,24) 124.5699 -DE/DX = 0.0 ! ! A40 A(22,23,28) 115.0487 -DE/DX = 0.0 ! ! A41 A(24,23,28) 120.3814 -DE/DX = 0.0001 ! ! A42 A(23,24,25) 119.3181 -DE/DX = 0.0 ! ! A43 A(23,24,33) 119.7928 -DE/DX = 0.0 ! ! A44 A(25,24,33) 120.8891 -DE/DX = 0.0 ! ! A45 A(24,25,26) 120.3759 -DE/DX = 0.0 ! ! A46 A(24,25,32) 119.7665 -DE/DX = 0.0 ! ! A47 A(26,25,32) 119.8576 -DE/DX = 0.0 ! ! A48 A(25,26,27) 120.1969 -DE/DX = 0.0 ! ! A49 A(25,26,31) 119.8168 -DE/DX = 0.0 ! ! A50 A(27,26,31) 119.9863 -DE/DX = 0.0 ! ! A51 A(26,27,28) 119.768 -DE/DX = 0.0 ! ! A52 A(26,27,30) 120.257 -DE/DX = 0.0 ! ! A53 A(28,27,30) 119.975 -DE/DX = 0.0 ! ! A54 A(23,28,27) 119.9596 -DE/DX = 0.0 ! ! A55 A(23,28,29) 118.8879 -DE/DX = 0.0 ! ! A56 A(27,28,29) 121.1524 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.1156 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 174.7858 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 113.1504 -DE/DX = -0.0001 ! ! D4 D(20,1,2,19) -65.9482 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) -129.2337 -DE/DX = -0.0001 ! ! D6 D(21,1,2,19) 51.6677 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 5.0815 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -176.9787 -DE/DX = 0.0 ! ! D9 D(20,1,6,5) -114.3053 -DE/DX = 0.0 ! ! D10 D(20,1,6,7) 63.6345 -DE/DX = 0.0 ! ! D11 D(21,1,6,5) 128.1835 -DE/DX = 0.0001 ! ! D12 D(21,1,6,7) -53.8767 -DE/DX = 0.0 ! ! D13 D(2,1,21,22) -118.697 -DE/DX = 0.0 ! ! D14 D(6,1,21,22) 116.1139 -DE/DX = -0.0001 ! ! D15 D(20,1,21,22) -1.1734 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 3.0396 -DE/DX = 0.0 ! ! D17 D(1,2,3,18) -179.3854 -DE/DX = 0.0 ! ! D18 D(19,2,3,4) -177.8876 -DE/DX = 0.0 ! ! D19 D(19,2,3,18) -0.3126 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 1.5209 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -178.8757 -DE/DX = 0.0001 ! ! D22 D(18,3,4,5) -176.0534 -DE/DX = 0.0 ! ! D23 D(18,3,4,9) 3.55 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -2.5308 -DE/DX = 0.0 ! ! D25 D(3,4,5,8) 179.6854 -DE/DX = 0.0 ! ! D26 D(9,4,5,6) 177.8671 -DE/DX = -0.0001 ! ! D27 D(9,4,5,8) 0.0833 -DE/DX = -0.0001 ! ! D28 D(3,4,9,10) 7.1555 -DE/DX = 0.0001 ! ! D29 D(3,4,9,14) -173.2781 -DE/DX = 0.0 ! ! D30 D(5,4,9,10) -173.2536 -DE/DX = 0.0001 ! ! D31 D(5,4,9,14) 6.3128 -DE/DX = 0.0001 ! ! D32 D(4,5,6,1) -1.0205 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -178.9003 -DE/DX = 0.0 ! ! D34 D(8,5,6,1) 176.77 -DE/DX = 0.0 ! ! D35 D(8,5,6,7) -1.1099 -DE/DX = 0.0 ! ! D36 D(4,9,10,11) -86.5272 -DE/DX = 0.0 ! ! D37 D(4,9,10,12) 35.7286 -DE/DX = 0.0 ! ! D38 D(4,9,10,13) 154.471 -DE/DX = 0.0 ! ! D39 D(14,9,10,11) 93.8727 -DE/DX = 0.0 ! ! D40 D(14,9,10,12) -143.8715 -DE/DX = 0.0 ! ! D41 D(14,9,10,13) -25.129 -DE/DX = 0.0 ! ! D42 D(4,9,14,15) 33.7941 -DE/DX = 0.0 ! ! D43 D(4,9,14,16) 152.5725 -DE/DX = 0.0 ! ! D44 D(4,9,14,17) -88.4982 -DE/DX = 0.0 ! ! D45 D(10,9,14,15) -146.6073 -DE/DX = 0.0 ! ! D46 D(10,9,14,16) -27.829 -DE/DX = 0.0 ! ! D47 D(10,9,14,17) 91.1003 -DE/DX = 0.0 ! ! D48 D(1,21,22,23) -179.903 -DE/DX = 0.0 ! ! D49 D(21,22,23,24) -0.2788 -DE/DX = -0.0001 ! ! D50 D(21,22,23,28) 179.7214 -DE/DX = -0.0001 ! ! D51 D(22,23,24,25) 179.9841 -DE/DX = 0.0 ! ! D52 D(22,23,24,33) -0.0298 -DE/DX = 0.0 ! ! D53 D(28,23,24,25) -0.0161 -DE/DX = 0.0 ! ! D54 D(28,23,24,33) 179.97 -DE/DX = 0.0 ! ! D55 D(22,23,28,27) -179.9644 -DE/DX = 0.0 ! ! D56 D(22,23,28,29) 0.0162 -DE/DX = 0.0 ! ! D57 D(24,23,28,27) 0.0357 -DE/DX = 0.0 ! ! D58 D(24,23,28,29) -179.9836 -DE/DX = 0.0 ! ! D59 D(23,24,25,26) -0.0113 -DE/DX = 0.0 ! ! D60 D(23,24,25,32) 179.9924 -DE/DX = 0.0 ! ! D61 D(33,24,25,26) -179.9972 -DE/DX = 0.0 ! ! D62 D(33,24,25,32) 0.0064 -DE/DX = 0.0 ! ! D63 D(24,25,26,27) 0.0191 -DE/DX = 0.0 ! ! D64 D(24,25,26,31) -179.9874 -DE/DX = 0.0 ! ! D65 D(32,25,26,27) -179.9845 -DE/DX = 0.0 ! ! D66 D(32,25,26,31) 0.009 -DE/DX = 0.0 ! ! D67 D(25,26,27,28) 0.0005 -DE/DX = 0.0 ! ! D68 D(25,26,27,30) 179.9978 -DE/DX = 0.0 ! ! D69 D(31,26,27,28) -179.9929 -DE/DX = 0.0 ! ! D70 D(31,26,27,30) 0.0043 -DE/DX = 0.0 ! ! D71 D(26,27,28,23) -0.0278 -DE/DX = 0.0 ! ! D72 D(26,27,28,29) 179.992 -DE/DX = 0.0 ! ! D73 D(30,27,28,23) 179.975 -DE/DX = 0.0 ! ! D74 D(30,27,28,29) -0.0052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.564367D+01 0.143448D+02 0.478490D+02 x 0.424885D+01 0.107995D+02 0.360232D+02 y -0.142292D+01 -0.361671D+01 -0.120641D+02 z 0.343126D+01 0.872140D+01 0.290914D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.282632D+03 0.418818D+02 0.465998D+02 aniso 0.258199D+03 0.382612D+02 0.425713D+02 xx 0.338164D+03 0.501107D+02 0.557557D+02 yx -0.365222D+02 -0.541204D+01 -0.602170D+01 yy 0.218909D+03 0.324390D+02 0.360932D+02 zx 0.129101D+03 0.191307D+02 0.212858D+02 zy -0.248124D+02 -0.367682D+01 -0.409101D+01 zz 0.290824D+03 0.430956D+02 0.479504D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.88960008 -0.04452377 -0.00775463 6 -1.47511042 0.39122579 1.45691365 6 -1.49293941 1.03148652 3.90444722 6 0.84983548 1.45810284 5.26900342 6 3.21016598 1.19780718 3.89236222 6 3.22846589 0.52530992 1.45345293 1 5.00986336 0.31766737 0.46637228 1 4.97863291 1.49262329 4.86268042 7 0.83857067 2.08203546 7.67290444 6 -1.47956423 2.13165533 9.21240425 1 -2.35800140 3.99403719 9.10632939 1 -2.80175725 0.69013079 8.60022443 1 -0.95095162 1.74764042 11.15894378 6 3.15345721 2.79422350 9.04812908 1 4.40617611 3.89434590 7.85399847 1 2.60374792 3.94778805 10.65383047 1 4.12019662 1.10581327 9.73034210 1 -3.27592219 1.30737296 4.85339662 1 -3.24317605 0.14640897 0.45445696 1 0.94988416 -2.05294386 -0.55420703 7 0.84077538 1.50280476 -2.36153740 7 0.90521341 0.18280136 -4.29857612 6 0.86596221 1.51167206 -6.64053877 6 0.77108275 4.14586554 -6.87031872 6 0.74089590 5.22482747 -9.25569141 6 0.80439118 3.70096470 -11.41135848 6 0.89909619 1.08461473 -11.17839448 6 0.93035120 -0.01237161 -8.79101298 1 1.00423439 -2.04451917 -8.56045172 1 0.94879234 -0.09777759 -12.84762637 1 0.77997183 4.56269062 -13.26805449 1 0.66772866 7.26126617 -9.44930733 1 0.72275922 5.30995723 -5.19153811 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.564367D+01 0.143448D+02 0.478490D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.564367D+01 0.143448D+02 0.478490D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.282632D+03 0.418818D+02 0.465998D+02 aniso 0.258199D+03 0.382612D+02 0.425713D+02 xx 0.182628D+03 0.270627D+02 0.301113D+02 yx -0.951397D+00 -0.140982D+00 -0.156864D+00 yy 0.212528D+03 0.314934D+02 0.350412D+02 zx -0.903858D+00 -0.133938D+00 -0.149026D+00 zy 0.171590D+02 0.254270D+01 0.282913D+01 zz 0.452741D+03 0.670892D+02 0.746468D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C14H16N3(1+)\BESSELMAN\ 31-Dec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C14H16N3(+1) para azo arenium\\1,1\C,0.2989520686, 0.0339755996,-0.3628451082\C,0.099413179,-0.0876838276,1.1086050407\C, 1.1083776693,-0.0899307627,1.9885802648\C,2.4814108371,0.0911864875,1. 5511766776\C,2.7254782721,0.2900034455,0.1332016569\C,1.7180972798,0.2 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53,-0.00001249,-0.00001151\\\@ The archive entry for this job was punched. I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 12 hours 58 minutes 20.9 seconds. Elapsed time: 0 days 1 hours 4 minutes 56.6 seconds. File lengths (MBytes): RWF= 961 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 10:12:36 2020.