Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556583/Gau-6963.inp" -scrdir="/scratch/webmo-13362/556583/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6964. 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. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C14H15N3 butter yellow C1 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 H 11 B13 10 A12 9 D11 0 N 10 B14 9 A13 8 D12 0 N 15 B15 10 A14 9 D13 0 C 16 B16 15 A15 10 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 22 D24 0 H 9 B27 8 A26 7 D25 0 H 8 B28 7 A27 12 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.45324 B2 1.45359 B3 1.09831 B4 1.1137 B5 1.11271 B6 1.38726 B7 1.41835 B8 1.38585 B9 1.40151 B10 1.40699 B11 1.38181 B12 1.08272 B13 1.08468 B14 1.40233 B15 1.26643 B16 1.41711 B17 1.40644 B18 1.39021 B19 1.40073 B20 1.39607 B21 1.39383 B22 1.08601 B23 1.08679 B24 1.08684 B25 1.08725 B26 1.08427 B27 1.08632 B28 1.08259 B29 1.10867 B30 1.12247 B31 1.12306 A1 111.50179 A2 111.70196 A3 111.31839 A4 109.41937 A5 123.88397 A6 121.95966 A7 121.3062 A8 121.7187 A9 117.68201 A10 121.06771 A11 117.47331 A12 118.67094 A13 116.6251 A14 115.29643 A15 114.54003 A16 124.94086 A17 119.77276 A18 120.52278 A19 119.82337 A20 119.92728 A21 121.47649 A22 120.16465 A23 120.02581 A24 119.68164 A25 118.70595 A26 120.11915 A27 121.02216 A28 111.33957 A29 108.9255 A30 111.55329 D1 173.30156 D2 -64.9104 D3 54.14905 D4 -172.08572 D5 -5.01674 D6 -177.12909 D7 -0.47554 D8 -0.44788 D9 0.44299 D10 -179.62928 D11 -179.25217 D12 -179.80737 D13 179.54892 D14 180. D15 0. D16 180. D17 0. D18 0. D19 0. D20 180. D21 180. D22 180. D23 180. D24 180. D25 179.89618 D26 -178.09759 D27 -170.28404 D28 -51.32424 D29 67.83221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4532 estimate D2E/DX2 ! ! R2 R(1,30) 1.1087 estimate D2E/DX2 ! ! R3 R(1,31) 1.1225 estimate D2E/DX2 ! ! R4 R(1,32) 1.1231 estimate D2E/DX2 ! ! R5 R(2,3) 1.4536 estimate D2E/DX2 ! ! R6 R(2,7) 1.3873 estimate D2E/DX2 ! ! R7 R(3,4) 1.0983 estimate D2E/DX2 ! ! R8 R(3,5) 1.1137 estimate D2E/DX2 ! ! R9 R(3,6) 1.1127 estimate D2E/DX2 ! ! R10 R(7,8) 1.4183 estimate D2E/DX2 ! ! R11 R(7,12) 1.4238 estimate D2E/DX2 ! ! R12 R(8,9) 1.3858 estimate D2E/DX2 ! ! R13 R(8,29) 1.0826 estimate D2E/DX2 ! ! R14 R(9,10) 1.4015 estimate D2E/DX2 ! ! R15 R(9,28) 1.0863 estimate D2E/DX2 ! ! R16 R(10,11) 1.407 estimate D2E/DX2 ! ! R17 R(10,15) 1.4023 estimate D2E/DX2 ! ! R18 R(11,12) 1.3818 estimate D2E/DX2 ! ! R19 R(11,14) 1.0847 estimate D2E/DX2 ! ! R20 R(12,13) 1.0827 estimate D2E/DX2 ! ! R21 R(15,16) 1.2664 estimate D2E/DX2 ! ! R22 R(16,17) 1.4171 estimate D2E/DX2 ! ! R23 R(17,18) 1.4064 estimate D2E/DX2 ! ! R24 R(17,22) 1.402 estimate D2E/DX2 ! ! R25 R(18,19) 1.3902 estimate D2E/DX2 ! ! R26 R(18,27) 1.0843 estimate D2E/DX2 ! ! R27 R(19,20) 1.4007 estimate D2E/DX2 ! ! R28 R(19,26) 1.0873 estimate D2E/DX2 ! ! R29 R(20,21) 1.3961 estimate D2E/DX2 ! ! R30 R(20,25) 1.0868 estimate D2E/DX2 ! ! R31 R(21,22) 1.3938 estimate D2E/DX2 ! ! R32 R(21,24) 1.0868 estimate D2E/DX2 ! ! R33 R(22,23) 1.086 estimate D2E/DX2 ! ! A1 A(2,1,30) 111.3396 estimate D2E/DX2 ! ! A2 A(2,1,31) 108.9255 estimate D2E/DX2 ! ! A3 A(2,1,32) 111.5533 estimate D2E/DX2 ! ! A4 A(30,1,31) 107.9745 estimate D2E/DX2 ! ! A5 A(30,1,32) 108.899 estimate D2E/DX2 ! ! A6 A(31,1,32) 108.0281 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.5018 estimate D2E/DX2 ! ! A8 A(1,2,7) 123.884 estimate D2E/DX2 ! ! A9 A(3,2,7) 124.1036 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.702 estimate D2E/DX2 ! ! A11 A(2,3,5) 111.3184 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4194 estimate D2E/DX2 ! ! A13 A(4,3,5) 108.7547 estimate D2E/DX2 ! ! A14 A(4,3,6) 107.6929 estimate D2E/DX2 ! ! A15 A(5,3,6) 107.8103 estimate D2E/DX2 ! ! A16 A(2,7,8) 121.9597 estimate D2E/DX2 ! ! A17 A(2,7,12) 121.6864 estimate D2E/DX2 ! ! A18 A(8,7,12) 116.3357 estimate D2E/DX2 ! ! A19 A(7,8,9) 121.3062 estimate D2E/DX2 ! ! A20 A(7,8,29) 121.0222 estimate D2E/DX2 ! ! A21 A(9,8,29) 117.6694 estimate D2E/DX2 ! ! A22 A(8,9,10) 121.7187 estimate D2E/DX2 ! ! A23 A(8,9,28) 120.1192 estimate D2E/DX2 ! ! A24 A(10,9,28) 118.1611 estimate D2E/DX2 ! ! A25 A(9,10,11) 117.682 estimate D2E/DX2 ! ! A26 A(9,10,15) 116.6251 estimate D2E/DX2 ! ! A27 A(11,10,15) 125.6894 estimate D2E/DX2 ! ! A28 A(10,11,12) 121.0677 estimate D2E/DX2 ! ! A29 A(10,11,14) 118.6709 estimate D2E/DX2 ! ! A30 A(12,11,14) 120.2606 estimate D2E/DX2 ! ! A31 A(7,12,11) 121.8739 estimate D2E/DX2 ! ! A32 A(7,12,13) 120.6527 estimate D2E/DX2 ! ! A33 A(11,12,13) 117.4733 estimate D2E/DX2 ! ! A34 A(10,15,16) 115.2964 estimate D2E/DX2 ! ! A35 A(15,16,17) 114.54 estimate D2E/DX2 ! ! A36 A(16,17,18) 124.9409 estimate D2E/DX2 ! ! A37 A(16,17,22) 115.5167 estimate D2E/DX2 ! ! A38 A(18,17,22) 119.5425 estimate D2E/DX2 ! ! A39 A(17,18,19) 119.7728 estimate D2E/DX2 ! ! A40 A(17,18,27) 118.7059 estimate D2E/DX2 ! ! A41 A(19,18,27) 121.5213 estimate D2E/DX2 ! ! A42 A(18,19,20) 120.5228 estimate D2E/DX2 ! ! A43 A(18,19,26) 119.6816 estimate D2E/DX2 ! ! A44 A(20,19,26) 119.7956 estimate D2E/DX2 ! ! A45 A(19,20,21) 119.8234 estimate D2E/DX2 ! ! A46 A(19,20,25) 120.0258 estimate D2E/DX2 ! ! A47 A(21,20,25) 120.1508 estimate D2E/DX2 ! ! A48 A(20,21,22) 119.9273 estimate D2E/DX2 ! ! A49 A(20,21,24) 120.1647 estimate D2E/DX2 ! ! A50 A(22,21,24) 119.9081 estimate D2E/DX2 ! ! A51 A(17,22,21) 120.4114 estimate D2E/DX2 ! ! A52 A(17,22,23) 118.1121 estimate D2E/DX2 ! ! A53 A(21,22,23) 121.4765 estimate D2E/DX2 ! ! D1 D(30,1,2,3) -170.284 estimate D2E/DX2 ! ! D2 D(30,1,2,7) 17.6302 estimate D2E/DX2 ! ! D3 D(31,1,2,3) -51.3242 estimate D2E/DX2 ! ! D4 D(31,1,2,7) 136.59 estimate D2E/DX2 ! ! D5 D(32,1,2,3) 67.8322 estimate D2E/DX2 ! ! D6 D(32,1,2,7) -104.2535 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 173.3016 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -64.9104 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 54.1491 estimate D2E/DX2 ! ! D10 D(7,2,3,4) -14.6333 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 107.1547 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -133.7859 estimate D2E/DX2 ! ! D13 D(1,2,7,8) -5.0167 estimate D2E/DX2 ! ! D14 D(1,2,7,12) 176.5946 estimate D2E/DX2 ! ! D15 D(3,2,7,8) -176.1164 estimate D2E/DX2 ! ! D16 D(3,2,7,12) 5.495 estimate D2E/DX2 ! ! D17 D(2,7,8,9) -177.1291 estimate D2E/DX2 ! ! D18 D(2,7,8,29) 3.4323 estimate D2E/DX2 ! ! D19 D(12,7,8,9) 1.341 estimate D2E/DX2 ! ! D20 D(12,7,8,29) -178.0976 estimate D2E/DX2 ! ! D21 D(2,7,12,11) 177.1235 estimate D2E/DX2 ! ! D22 D(2,7,12,13) -2.7604 estimate D2E/DX2 ! ! D23 D(8,7,12,11) -1.3511 estimate D2E/DX2 ! ! D24 D(8,7,12,13) 178.765 estimate D2E/DX2 ! ! D25 D(7,8,9,10) -0.4755 estimate D2E/DX2 ! ! D26 D(7,8,9,28) 179.8962 estimate D2E/DX2 ! ! D27 D(29,8,9,10) 178.9812 estimate D2E/DX2 ! ! D28 D(29,8,9,28) -0.6471 estimate D2E/DX2 ! ! D29 D(8,9,10,11) -0.4479 estimate D2E/DX2 ! ! D30 D(8,9,10,15) -179.8074 estimate D2E/DX2 ! ! D31 D(28,9,10,11) 179.1874 estimate D2E/DX2 ! ! D32 D(28,9,10,15) -0.1721 estimate D2E/DX2 ! ! D33 D(9,10,11,12) 0.443 estimate D2E/DX2 ! ! D34 D(9,10,11,14) -179.2522 estimate D2E/DX2 ! ! D35 D(15,10,11,12) 179.738 estimate D2E/DX2 ! ! D36 D(15,10,11,14) 0.0428 estimate D2E/DX2 ! ! D37 D(9,10,15,16) 179.5489 estimate D2E/DX2 ! ! D38 D(11,10,15,16) 0.2473 estimate D2E/DX2 ! ! D39 D(10,11,12,7) 0.4833 estimate D2E/DX2 ! ! D40 D(10,11,12,13) -179.6293 estimate D2E/DX2 ! ! D41 D(14,11,12,7) -179.8264 estimate D2E/DX2 ! ! D42 D(14,11,12,13) 0.0611 estimate D2E/DX2 ! ! D43 D(10,15,16,17) 180.0 estimate D2E/DX2 ! ! D44 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D45 D(15,16,17,22) 180.0 estimate D2E/DX2 ! ! D46 D(16,17,18,19) 180.0 estimate D2E/DX2 ! ! D47 D(16,17,18,27) 0.0 estimate D2E/DX2 ! ! D48 D(22,17,18,19) 0.0 estimate D2E/DX2 ! ! D49 D(22,17,18,27) 180.0 estimate D2E/DX2 ! ! D50 D(16,17,22,21) 180.0 estimate D2E/DX2 ! ! D51 D(16,17,22,23) 0.0 estimate D2E/DX2 ! ! D52 D(18,17,22,21) 0.0 estimate D2E/DX2 ! ! D53 D(18,17,22,23) 180.0 estimate D2E/DX2 ! ! D54 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D55 D(17,18,19,26) 180.0 estimate D2E/DX2 ! ! D56 D(27,18,19,20) 180.0 estimate D2E/DX2 ! ! D57 D(27,18,19,26) 0.0 estimate D2E/DX2 ! ! D58 D(18,19,20,21) 0.0 estimate D2E/DX2 ! ! D59 D(18,19,20,25) 180.0 estimate D2E/DX2 ! ! D60 D(26,19,20,21) -180.0 estimate D2E/DX2 ! ! D61 D(26,19,20,25) 0.0 estimate D2E/DX2 ! ! D62 D(19,20,21,22) 0.0 estimate D2E/DX2 ! ! D63 D(19,20,21,24) 180.0 estimate D2E/DX2 ! ! D64 D(25,20,21,22) 180.0 estimate D2E/DX2 ! ! D65 D(25,20,21,24) 0.0 estimate D2E/DX2 ! ! D66 D(20,21,22,17) 0.0 estimate D2E/DX2 ! ! D67 D(20,21,22,23) 180.0 estimate D2E/DX2 ! ! D68 D(24,21,22,17) -180.0 estimate D2E/DX2 ! ! D69 D(24,21,22,23) 0.0 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= 165 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.453244 3 6 0 1.352429 0.000000 1.986029 4 1 0 1.358819 0.119031 3.077853 5 1 0 1.890385 -0.939599 1.725116 6 1 0 1.921914 0.850595 1.549784 7 6 0 -1.140686 -0.158573 2.226657 8 6 0 -2.434447 -0.232185 1.650057 9 6 0 -3.569691 -0.331681 2.438656 10 6 0 -3.493788 -0.374087 3.837464 11 6 0 -2.216247 -0.321722 4.424625 12 6 0 -1.077880 -0.222502 3.647656 13 1 0 -0.124502 -0.192653 4.159964 14 1 0 -2.138116 -0.365843 5.505591 15 7 0 -4.708682 -0.479668 4.529853 16 7 0 -4.610267 -0.524938 5.791644 17 6 0 -5.847129 -0.631549 6.475021 18 6 0 -7.108109 -0.686445 5.854550 19 6 0 -8.255963 -0.791227 6.631817 20 6 0 -8.166938 -0.842614 8.028768 21 6 0 -6.916523 -0.788309 8.647262 22 6 0 -5.761971 -0.683244 7.873492 23 1 0 -4.776702 -0.639119 8.328149 24 1 0 -6.841004 -0.827752 9.730710 25 1 0 -9.069553 -0.924544 8.628588 26 1 0 -9.230008 -0.833553 6.150611 27 1 0 -7.158192 -0.645429 4.772212 28 1 0 -4.551406 -0.385170 1.976622 29 1 0 -2.567933 -0.221534 0.575783 30 1 0 -1.017845 0.174275 -0.403438 31 1 0 0.663528 0.828936 -0.364061 32 1 0 0.394123 -0.967322 -0.412574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453244 0.000000 3 C 2.402785 1.453590 0.000000 4 H 3.366561 2.121299 1.098311 0.000000 5 H 2.726248 2.128454 1.113696 1.798098 0.000000 6 H 2.611340 2.103945 1.112715 1.785288 1.799036 7 C 2.506853 1.387255 2.509715 2.655019 3.170006 8 C 2.950107 2.453401 3.808834 4.068270 4.382949 9 C 4.335868 3.718029 4.954004 4.990183 5.539958 10 C 5.203136 4.246292 5.201305 4.936392 5.811293 11 C 4.959089 3.720801 4.334248 3.845668 4.953135 12 C 3.810083 2.454949 2.952442 2.525634 3.608461 13 H 4.166283 2.716421 2.635229 1.862351 3.247488 14 H 5.917509 4.596400 4.970418 4.284574 5.554278 15 N 6.551438 5.645112 6.590765 6.267481 7.185107 16 N 7.421136 6.352309 7.093096 6.588577 7.679002 17 C 8.747209 7.733434 8.507852 8.001863 9.084361 18 C 9.234293 8.388558 9.328310 8.946939 9.903999 19 C 10.619226 9.777759 10.701896 10.290931 11.271473 20 C 11.483466 10.518858 11.306769 10.778514 11.869927 21 C 11.101120 10.010675 10.647489 10.016131 11.202706 22 C 9.780542 8.653711 9.259791 8.622497 9.819715 23 H 9.622028 8.395812 8.842918 8.110797 9.388311 24 H 11.923558 10.770374 11.304760 10.601605 11.846485 25 H 12.552454 11.601601 12.393389 11.859624 12.952930 26 H 11.122854 10.390049 11.402918 11.066731 11.969101 27 H 8.627300 7.916555 8.978311 8.717496 9.552386 28 H 4.977016 4.597562 5.916394 6.033050 6.470496 29 H 2.641000 2.722736 4.172183 4.668588 4.659740 30 H 1.108668 2.124536 3.370182 4.215563 3.772169 31 H 1.122472 2.104757 2.585468 3.582480 2.999593 32 H 1.123059 2.138299 2.758145 3.780725 2.609461 6 7 8 9 10 6 H 0.000000 7 C 3.294859 0.000000 8 C 4.490028 1.418346 0.000000 9 C 5.687319 2.444376 1.385845 0.000000 10 C 6.005260 2.859761 2.434562 1.401508 0.000000 11 C 5.173337 2.452450 2.784575 2.403327 1.406986 12 C 3.814626 1.423822 2.414699 2.771773 2.428088 13 H 3.476955 2.184369 3.411311 3.853772 3.389545 14 H 5.797583 3.433545 3.869214 3.384770 2.149549 15 N 7.390211 4.258921 3.677855 2.385856 1.402326 16 N 7.909163 4.988121 4.687499 3.516060 2.255682 17 C 9.317335 6.357901 5.923358 4.644232 3.544179 18 C 10.121009 7.003599 6.302954 4.930983 4.150846 19 C 11.493990 8.392428 7.682481 6.305151 5.537213 20 C 12.109051 9.137867 8.597792 7.255693 6.294829 21 C 11.453304 8.659159 8.328215 7.067997 5.917842 22 C 10.068964 7.315620 7.071564 5.870871 4.640017 23 H 9.645566 7.118971 7.088630 6.019761 4.677859 24 H 12.105087 9.447340 9.223308 8.007598 6.792644 25 H 13.193671 10.219509 9.654217 8.301520 7.372044 26 H 12.180695 9.016105 8.172899 6.787465 6.202095 27 H 9.750408 6.551890 5.677358 4.292000 3.791469 28 H 6.604027 3.427371 2.147455 1.086324 2.140424 29 H 4.717718 2.183204 1.082587 2.118005 3.393971 30 H 3.593699 2.653918 2.527610 3.852974 4.941280 31 H 2.290591 3.307897 3.844489 5.207916 6.031861 32 H 3.080555 3.158363 3.577105 4.923959 5.790561 11 12 13 14 15 11 C 0.000000 12 C 1.381812 0.000000 13 H 2.112370 1.082719 0.000000 14 H 1.084684 2.143960 2.428034 0.000000 15 N 2.499649 3.745280 4.608026 2.751877 0.000000 16 N 2.764302 4.143176 4.784860 2.493726 1.266432 17 C 4.181318 5.559410 6.188747 3.842808 2.258939 18 C 5.109601 6.438112 7.203210 4.992533 2.748605 19 C 6.447503 7.794455 8.519918 6.235173 4.135036 20 C 6.976524 8.356639 8.948233 6.552894 4.932917 21 C 6.335689 7.707525 8.162243 5.734261 4.682187 22 C 4.959590 6.325399 6.768459 4.340510 3.511521 23 H 4.679121 5.980122 6.262274 3.873455 3.802250 24 H 7.056839 8.401397 8.749170 6.338939 5.631773 25 H 8.062537 9.442954 10.025878 7.622997 6.001229 26 H 7.241121 8.549582 9.342574 7.136508 4.816065 27 H 4.964717 6.197877 7.074790 5.081061 2.467046 28 H 3.383742 3.858004 4.939790 4.275274 2.559816 29 H 3.866174 3.414185 4.337919 4.950613 4.503788 30 H 4.999237 4.070922 4.664476 6.038490 6.195747 31 H 5.705141 4.497988 4.704406 6.612830 7.384001 32 H 5.534377 4.382582 4.666603 6.465190 7.120675 16 17 18 19 20 16 N 0.000000 17 C 1.417109 0.000000 18 C 2.503848 1.406438 0.000000 19 C 3.750720 2.419207 1.390213 0.000000 20 C 4.213733 2.800034 2.423372 1.400727 0.000000 21 C 3.680046 2.426275 2.801129 2.419943 1.396074 22 C 2.384444 1.402015 2.426566 2.788084 2.415238 23 H 2.544523 2.140083 3.399470 3.873750 3.409507 24 H 4.536973 3.409662 3.887921 3.406843 2.157528 25 H 5.300299 3.886865 3.405766 2.160277 1.086836 26 H 4.643933 3.404397 2.147498 1.087252 2.158165 27 H 2.746941 2.149101 1.084272 2.164368 3.414909 28 H 3.818036 4.687771 4.654656 5.963176 7.064687 29 H 5.609669 6.761822 6.978160 8.327892 9.342461 30 H 7.195376 8.443017 8.774655 10.139889 11.101607 31 H 8.218186 9.554826 10.068060 11.450963 12.296779 32 H 7.983229 9.300803 9.779530 11.156990 12.023459 21 22 23 24 25 21 C 0.000000 22 C 1.393826 0.000000 23 H 2.168623 1.086009 0.000000 24 H 1.086792 2.152778 2.502819 0.000000 25 H 2.157417 3.401250 4.312807 2.488066 0.000000 26 H 3.404046 3.875332 4.960990 4.304008 2.484833 27 H 3.885207 3.401294 4.279746 4.971977 4.313101 28 H 7.088988 6.027221 6.360594 8.097162 8.059357 29 H 9.185872 7.979449 8.071692 10.121231 10.373666 30 H 10.846020 9.578603 9.541029 11.730908 12.149687 31 H 11.885983 10.556088 10.358851 12.687278 13.366948 32 H 11.642947 10.326523 10.160974 12.460046 13.088377 26 27 28 29 30 26 H 0.000000 27 H 2.495555 0.000000 28 H 6.285901 3.831239 0.000000 29 H 8.708416 6.233793 2.433781 0.000000 30 H 10.555136 8.072368 4.296942 1.875716 0.000000 31 H 11.961892 9.472822 5.843661 3.525497 1.804757 32 H 11.649772 9.166410 5.523170 3.210424 1.815759 31 32 31 H 0.000000 32 H 1.816997 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.573027 -0.981098 0.003495 2 7 0 4.639403 0.131052 -0.054720 3 6 0 5.328578 1.409210 0.010653 4 1 0 4.640929 2.250148 -0.151365 5 1 0 5.836152 1.545767 0.992508 6 1 0 6.106838 1.450929 -0.783517 7 6 0 3.260694 -0.012899 -0.000723 8 6 0 2.638902 -1.287613 0.012822 9 6 0 1.259008 -1.415811 0.007653 10 6 0 0.415072 -0.296921 -0.001230 11 6 0 1.016117 0.975209 0.004948 12 6 0 2.390900 1.114315 0.010127 13 1 0 2.791121 2.120290 0.020970 14 1 0 0.377947 1.852275 0.010650 15 7 0 -0.964215 -0.550074 -0.001585 16 7 0 -1.703172 0.478416 -0.000681 17 6 0 -3.093499 0.204216 -0.001056 18 6 0 -3.660705 -1.082775 -0.002314 19 6 0 -5.043331 -1.227817 -0.002567 20 6 0 -5.876739 -0.101999 -0.001580 21 6 0 -5.316366 1.176673 -0.000330 22 6 0 -3.930857 1.328705 -0.000070 23 1 0 -3.468208 2.311239 0.000892 24 1 0 -5.957774 2.054006 0.000440 25 1 0 -6.956619 -0.224760 -0.001786 26 1 0 -5.480228 -2.223425 -0.003540 27 1 0 -3.000493 -1.942871 -0.003066 28 1 0 0.803109 -2.401802 0.016551 29 1 0 3.228051 -2.195539 0.036678 30 1 0 5.068976 -1.943076 -0.219383 31 1 0 6.375015 -0.823841 -0.765940 32 1 0 6.066262 -1.053471 1.009846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0997171 0.1551919 0.1447885 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1049.0702412666 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.726802137 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0099 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36959 -14.35867 -14.35302 -10.24242 -10.23341 Alpha occ. eigenvalues -- -10.23080 -10.20369 -10.19753 -10.18716 -10.18651 Alpha occ. eigenvalues -- -10.18518 -10.18494 -10.18431 -10.18365 -10.18348 Alpha occ. eigenvalues -- -10.18091 -10.17857 -1.00747 -0.95712 -0.85584 Alpha occ. eigenvalues -- -0.83873 -0.78365 -0.74968 -0.73950 -0.73469 Alpha occ. eigenvalues -- -0.72272 -0.68842 -0.63850 -0.60700 -0.59894 Alpha occ. eigenvalues -- -0.58074 -0.55509 -0.53263 -0.51046 -0.48586 Alpha occ. eigenvalues -- -0.47723 -0.47635 -0.45232 -0.44616 -0.43127 Alpha occ. eigenvalues -- -0.42611 -0.42342 -0.41259 -0.41028 -0.40634 Alpha occ. eigenvalues -- -0.40377 -0.39243 -0.38710 -0.36963 -0.36682 Alpha occ. eigenvalues -- -0.34907 -0.34402 -0.33290 -0.32981 -0.29118 Alpha occ. eigenvalues -- -0.24979 -0.24317 -0.23847 -0.20969 -0.18569 Alpha virt. eigenvalues -- -0.06311 0.00372 0.00891 0.02599 0.06183 Alpha virt. eigenvalues -- 0.07215 0.09500 0.10504 0.11628 0.13127 Alpha virt. eigenvalues -- 0.13746 0.14295 0.15150 0.15272 0.16663 Alpha virt. eigenvalues -- 0.17013 0.17868 0.17921 0.19080 0.19156 Alpha virt. eigenvalues -- 0.20289 0.21083 0.21481 0.25236 0.25693 Alpha virt. eigenvalues -- 0.27155 0.27428 0.29447 0.31232 0.33387 Alpha virt. eigenvalues -- 0.33717 0.35121 0.36248 0.36671 0.39490 Alpha virt. eigenvalues -- 0.42721 0.47957 0.49624 0.50122 0.50687 Alpha virt. eigenvalues -- 0.51868 0.53071 0.53098 0.53679 0.54778 Alpha virt. eigenvalues -- 0.55193 0.55654 0.56017 0.56636 0.57788 Alpha virt. eigenvalues -- 0.59716 0.60161 0.60271 0.60421 0.60941 Alpha virt. eigenvalues -- 0.61380 0.62087 0.62365 0.63610 0.63723 Alpha virt. eigenvalues -- 0.64404 0.66238 0.67106 0.67512 0.68435 Alpha virt. eigenvalues -- 0.68634 0.70052 0.71892 0.72158 0.76137 Alpha virt. eigenvalues -- 0.76595 0.77263 0.77817 0.79228 0.80886 Alpha virt. eigenvalues -- 0.81876 0.82837 0.84295 0.84639 0.84748 Alpha virt. eigenvalues -- 0.85083 0.85397 0.86539 0.87602 0.88141 Alpha virt. eigenvalues -- 0.88766 0.89858 0.91093 0.91967 0.92965 Alpha virt. eigenvalues -- 0.93459 0.95135 0.95564 0.95790 0.96822 Alpha virt. eigenvalues -- 0.98637 1.00337 1.01222 1.03624 1.06802 Alpha virt. eigenvalues -- 1.07273 1.10562 1.11723 1.14055 1.15323 Alpha virt. eigenvalues -- 1.16573 1.18497 1.19808 1.21896 1.23495 Alpha virt. eigenvalues -- 1.24836 1.26360 1.29401 1.32473 1.33317 Alpha virt. eigenvalues -- 1.35409 1.36452 1.39813 1.40299 1.41171 Alpha virt. eigenvalues -- 1.42353 1.44169 1.45644 1.46595 1.48205 Alpha virt. eigenvalues -- 1.49350 1.49956 1.51209 1.51851 1.52012 Alpha virt. eigenvalues -- 1.55343 1.58565 1.59635 1.64423 1.69812 Alpha virt. eigenvalues -- 1.75008 1.76978 1.79183 1.81172 1.81315 Alpha virt. eigenvalues -- 1.82279 1.83684 1.84596 1.89228 1.89866 Alpha virt. eigenvalues -- 1.91321 1.91795 1.93100 1.95380 1.96468 Alpha virt. eigenvalues -- 1.98661 1.98950 1.99543 2.00184 2.02774 Alpha virt. eigenvalues -- 2.05031 2.06026 2.06926 2.07988 2.09671 Alpha virt. eigenvalues -- 2.13063 2.13884 2.14474 2.15174 2.15352 Alpha virt. eigenvalues -- 2.16620 2.18560 2.20058 2.22246 2.24037 Alpha virt. eigenvalues -- 2.25036 2.29029 2.31191 2.31833 2.32689 Alpha virt. eigenvalues -- 2.34477 2.35795 2.38812 2.41303 2.48062 Alpha virt. eigenvalues -- 2.50505 2.52816 2.53068 2.54527 2.55575 Alpha virt. eigenvalues -- 2.56501 2.59497 2.60129 2.65586 2.66008 Alpha virt. eigenvalues -- 2.66122 2.69809 2.70493 2.73120 2.74660 Alpha virt. eigenvalues -- 2.75525 2.78824 2.80708 2.86149 2.90947 Alpha virt. eigenvalues -- 2.93130 2.95460 3.02619 3.10785 3.19402 Alpha virt. eigenvalues -- 3.29597 3.42084 3.44298 3.90274 4.02660 Alpha virt. eigenvalues -- 4.08231 4.09570 4.09956 4.12302 4.12612 Alpha virt. eigenvalues -- 4.16215 4.20956 4.25637 4.33734 4.33837 Alpha virt. eigenvalues -- 4.34362 4.39383 4.46549 4.71441 4.75667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985828 0.320873 -0.069579 0.005093 -0.001373 -0.003715 2 N 0.320873 6.908998 0.322312 -0.026802 -0.049721 -0.046785 3 C -0.069579 0.322312 4.982249 0.369765 0.372200 0.374489 4 H 0.005093 -0.026802 0.369765 0.528707 -0.030972 -0.022855 5 H -0.001373 -0.049721 0.372200 -0.030972 0.595416 -0.046732 6 H -0.003715 -0.046785 0.374489 -0.022855 -0.046732 0.580128 7 C -0.035838 0.317401 -0.035431 -0.009152 0.000767 0.002031 8 C -0.011758 -0.065793 0.005147 -0.000214 -0.000022 -0.000071 9 C 0.000597 0.004476 -0.000072 0.000004 0.000002 0.000003 10 C -0.000022 0.000233 -0.000023 -0.000021 -0.000000 -0.000000 11 C -0.000073 0.004525 0.000634 0.000501 -0.000018 -0.000009 12 C 0.005160 -0.063645 -0.011814 0.005289 0.000871 0.000360 13 H -0.000147 -0.008839 -0.000350 0.006203 0.000108 -0.000107 14 H 0.000002 -0.000073 -0.000001 0.000009 -0.000000 -0.000000 15 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 16 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 18 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000001 -0.000077 0.000002 0.000000 -0.000000 -0.000000 29 H 0.000055 -0.009090 -0.000145 0.000004 -0.000001 -0.000005 30 H 0.368176 -0.027820 0.005011 -0.000220 -0.000194 0.000258 31 H 0.373091 -0.046687 -0.003594 0.000247 -0.002720 0.010075 32 H 0.370661 -0.049628 -0.001360 -0.000175 0.008400 -0.002401 7 8 9 10 11 12 1 C -0.035838 -0.011758 0.000597 -0.000022 -0.000073 0.005160 2 N 0.317401 -0.065793 0.004476 0.000233 0.004525 -0.063645 3 C -0.035431 0.005147 -0.000072 -0.000023 0.000634 -0.011814 4 H -0.009152 -0.000214 0.000004 -0.000021 0.000501 0.005289 5 H 0.000767 -0.000022 0.000002 -0.000000 -0.000018 0.000871 6 H 0.002031 -0.000071 0.000003 -0.000000 -0.000009 0.000360 7 C 4.504393 0.504522 -0.009507 -0.036514 -0.004428 0.490420 8 C 0.504522 5.059461 0.512649 -0.013499 -0.050172 -0.049816 9 C -0.009507 0.512649 4.990326 0.492544 -0.051048 -0.046797 10 C -0.036514 -0.013499 0.492544 4.723624 0.404142 0.004460 11 C -0.004428 -0.050172 -0.051048 0.404142 5.094394 0.480759 12 C 0.490420 -0.049816 -0.046797 0.004460 0.480759 5.089428 13 H -0.044062 0.005175 0.000731 0.002714 -0.031448 0.344215 14 H 0.003873 0.000137 0.007594 -0.045418 0.354090 -0.051666 15 N -0.000083 0.005745 -0.065791 0.307287 -0.075042 0.006872 16 N 0.000055 -0.000219 0.006168 -0.082384 -0.007686 -0.000072 17 C 0.000001 0.000005 -0.000446 0.005404 0.001269 -0.000021 18 C 0.000000 -0.000001 -0.000014 0.001604 0.000115 -0.000000 19 C -0.000000 0.000000 -0.000000 -0.000026 -0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 0.000001 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000000 0.000005 -0.000000 0.000000 22 C -0.000000 -0.000000 0.000014 -0.000456 -0.000018 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000026 -0.000036 -0.000000 24 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 26 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000099 0.000015 0.000084 -0.000001 28 H 0.004222 -0.047390 0.336801 -0.037415 0.011029 -0.000237 29 H -0.044488 0.346618 -0.033797 0.003749 0.000403 0.005418 30 H -0.008949 0.005484 0.000458 -0.000013 0.000002 -0.000193 31 H 0.002113 0.000346 -0.000008 0.000000 0.000003 -0.000077 32 H 0.000658 0.001031 -0.000020 -0.000000 0.000002 -0.000032 13 14 15 16 17 18 1 C -0.000147 0.000002 -0.000000 -0.000000 0.000000 -0.000000 2 N -0.008839 -0.000073 -0.000000 0.000000 0.000000 0.000000 3 C -0.000350 -0.000001 -0.000000 0.000000 0.000000 -0.000000 4 H 0.006203 0.000009 -0.000000 0.000000 0.000000 0.000000 5 H 0.000108 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 6 H -0.000107 -0.000000 -0.000000 0.000000 0.000000 0.000000 7 C -0.044062 0.003873 -0.000083 0.000055 0.000001 0.000000 8 C 0.005175 0.000137 0.005745 -0.000219 0.000005 -0.000001 9 C 0.000731 0.007594 -0.065791 0.006168 -0.000446 -0.000014 10 C 0.002714 -0.045418 0.307287 -0.082384 0.005404 0.001604 11 C -0.031448 0.354090 -0.075042 -0.007686 0.001269 0.000115 12 C 0.344215 -0.051666 0.006872 -0.000072 -0.000021 -0.000000 13 H 0.603722 -0.005451 -0.000115 -0.000003 0.000000 0.000000 14 H -0.005451 0.572398 -0.017610 0.028678 -0.000141 0.000073 15 N -0.000115 -0.017610 6.977461 0.230823 -0.077589 -0.009745 16 N -0.000003 0.028678 0.230823 6.998919 0.296062 -0.071911 17 C 0.000000 -0.000141 -0.077589 0.296062 4.691859 0.424836 18 C 0.000000 0.000073 -0.009745 -0.071911 0.424836 5.097713 19 C 0.000000 -0.000001 -0.000234 0.006281 0.011393 0.485259 20 C 0.000000 0.000000 0.000055 0.000002 -0.040925 -0.027225 21 C -0.000000 -0.000000 -0.000228 0.005193 -0.005827 -0.047208 22 C -0.000000 -0.000089 0.006221 -0.065923 0.501188 -0.058261 23 H -0.000000 0.000357 -0.000006 0.002157 -0.039780 0.010229 24 H 0.000000 -0.000000 0.000001 -0.000111 0.003665 0.000597 25 H 0.000000 0.000000 0.000000 0.000003 0.000426 0.004825 26 H -0.000000 0.000000 0.000003 -0.000109 0.002673 -0.038207 27 H 0.000000 0.000009 0.029189 -0.017724 -0.047672 0.354920 28 H 0.000017 -0.000099 0.001782 -0.000068 -0.000033 -0.000048 29 H -0.000177 0.000013 -0.000117 0.000001 -0.000000 0.000000 30 H 0.000005 0.000000 -0.000000 0.000000 -0.000000 -0.000000 31 H -0.000006 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 4 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 6 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 0.000014 0.000000 0.000000 10 C -0.000026 0.000001 0.000005 -0.000456 -0.000026 -0.000000 11 C -0.000000 0.000000 -0.000000 -0.000018 -0.000036 -0.000000 12 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000001 0.000000 -0.000000 -0.000089 0.000357 -0.000000 15 N -0.000234 0.000055 -0.000228 0.006221 -0.000006 0.000001 16 N 0.006281 0.000002 0.005193 -0.065923 0.002157 -0.000111 17 C 0.011393 -0.040925 -0.005827 0.501188 -0.039780 0.003665 18 C 0.485259 -0.027225 -0.047208 -0.058261 0.010229 0.000597 19 C 4.915114 0.530932 -0.022914 -0.044549 -0.000309 0.004706 20 C 0.530932 4.865125 0.543286 -0.032710 0.005231 -0.043612 21 C -0.022914 0.543286 4.880441 0.515115 -0.048876 0.358668 22 C -0.044549 -0.032710 0.515115 5.012353 0.338675 -0.040044 23 H -0.000309 0.005231 -0.048876 0.338675 0.604082 -0.005811 24 H 0.004706 -0.043612 0.358668 -0.040044 -0.005811 0.598608 25 H -0.043529 0.359764 -0.043418 0.004709 -0.000148 -0.005542 26 H 0.357144 -0.043279 0.004505 0.000857 0.000018 -0.000190 27 H -0.053094 0.004789 0.000033 0.007128 -0.000083 0.000015 28 H -0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 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 25 26 27 28 29 30 1 C 0.000000 -0.000000 0.000000 0.000001 0.000055 0.368176 2 N 0.000000 0.000000 0.000000 -0.000077 -0.009090 -0.027820 3 C -0.000000 -0.000000 0.000000 0.000002 -0.000145 0.005011 4 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000220 5 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000194 6 H 0.000000 0.000000 0.000000 -0.000000 -0.000005 0.000258 7 C 0.000000 0.000000 0.000000 0.004222 -0.044488 -0.008949 8 C 0.000000 -0.000000 -0.000000 -0.047390 0.346618 0.005484 9 C -0.000000 -0.000000 -0.000099 0.336801 -0.033797 0.000458 10 C 0.000000 0.000000 0.000015 -0.037415 0.003749 -0.000013 11 C 0.000000 0.000000 0.000084 0.011029 0.000403 0.000002 12 C -0.000000 -0.000000 -0.000001 -0.000237 0.005418 -0.000193 13 H 0.000000 -0.000000 0.000000 0.000017 -0.000177 0.000005 14 H 0.000000 0.000000 0.000009 -0.000099 0.000013 0.000000 15 N 0.000000 0.000003 0.029189 0.001782 -0.000117 -0.000000 16 N 0.000003 -0.000109 -0.017724 -0.000068 0.000001 0.000000 17 C 0.000426 0.002673 -0.047672 -0.000033 -0.000000 -0.000000 18 C 0.004825 -0.038207 0.354920 -0.000048 0.000000 -0.000000 19 C -0.043529 0.357144 -0.053094 -0.000001 -0.000000 -0.000000 20 C 0.359764 -0.043279 0.004789 0.000000 -0.000000 0.000000 21 C -0.043418 0.004505 0.000033 -0.000000 0.000000 -0.000000 22 C 0.004709 0.000857 0.007128 0.000000 0.000000 0.000000 23 H -0.000148 0.000018 -0.000083 0.000000 -0.000000 0.000000 24 H -0.005542 -0.000190 0.000015 0.000000 0.000000 0.000000 25 H 0.600554 -0.005381 -0.000137 0.000000 -0.000000 -0.000000 26 H -0.005381 0.597055 -0.004777 0.000000 0.000000 -0.000000 27 H -0.000137 -0.004777 0.577590 0.000403 -0.000000 0.000000 28 H 0.000000 0.000000 0.000403 0.600835 -0.006721 0.000007 29 H -0.000000 0.000000 -0.000000 -0.006721 0.606960 0.005509 30 H -0.000000 -0.000000 0.000000 0.000007 0.005509 0.533466 31 H 0.000000 0.000000 0.000000 -0.000000 -0.000102 -0.021545 32 H 0.000000 0.000000 0.000000 -0.000000 0.000148 -0.032048 31 32 1 C 0.373091 0.370661 2 N -0.046687 -0.049628 3 C -0.003594 -0.001360 4 H 0.000247 -0.000175 5 H -0.002720 0.008400 6 H 0.010075 -0.002401 7 C 0.002113 0.000658 8 C 0.000346 0.001031 9 C -0.000008 -0.000020 10 C 0.000000 -0.000000 11 C 0.000003 0.000002 12 C -0.000077 -0.000032 13 H -0.000006 -0.000000 14 H -0.000000 -0.000000 15 N -0.000000 -0.000000 16 N 0.000000 0.000000 17 C -0.000000 -0.000000 18 C -0.000000 -0.000000 19 C -0.000000 -0.000000 20 C 0.000000 0.000000 21 C -0.000000 -0.000000 22 C -0.000000 -0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 H 0.000000 0.000000 28 H -0.000000 -0.000000 29 H -0.000102 0.000148 30 H -0.021545 -0.032048 31 H 0.580701 -0.045440 32 H -0.045440 0.597774 Mulliken charges: 1 1 C -0.307032 2 N -0.483859 3 C -0.309440 4 H 0.174589 5 H 0.153989 6 H 0.155335 7 C 0.397996 8 C -0.207365 9 C -0.144768 10 C 0.270034 11 C -0.131971 12 C -0.208881 13 H 0.127816 14 H 0.153314 15 N -0.318881 16 N -0.328131 17 C 0.273654 18 C -0.127552 19 C -0.146172 20 C -0.121434 21 C -0.138775 22 C -0.144211 23 H 0.134326 24 H 0.129050 25 H 0.127876 26 H 0.129688 27 H 0.149413 28 H 0.136988 29 H 0.125762 30 H 0.172606 31 H 0.153605 32 H 0.152431 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.171609 2 N -0.483859 3 C 0.174473 7 C 0.397996 8 C -0.081602 9 C -0.007780 10 C 0.270034 11 C 0.021343 12 C -0.081065 15 N -0.318881 16 N -0.328131 17 C 0.273654 18 C 0.021861 19 C -0.016484 20 C 0.006442 21 C -0.009725 22 C -0.009886 Electronic spatial extent (au): = 7153.3386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0790 Y= 0.1945 Z= 0.0404 Tot= 4.0838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8448 YY= -90.3708 ZZ= -104.2926 XY= 0.7883 XZ= 0.0776 YZ= -0.0069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.6579 YY= -2.8681 ZZ= -16.7898 XY= 0.7883 XZ= 0.0776 YZ= -0.0069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 86.4206 YYY= 0.7316 ZZZ= 0.3422 XYY= 7.2839 XXY= 4.0209 XXZ= -0.6699 XZZ= 12.5008 YZZ= 0.6043 YYZ= -0.4568 XYZ= -0.0795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7612.1389 YYYY= -736.7176 ZZZZ= -119.2880 XXXY= 15.5682 XXXZ= -11.7118 YYYX= 1.6369 YYYZ= -0.1253 ZZZX= 2.0958 ZZZY= 0.0064 XXYY= -1465.8676 XXZZ= -1585.4585 YYZZ= -162.4752 XXYZ= -0.4859 YYXZ= -2.2858 ZZXY= 3.4332 N-N= 1.049070241267D+03 E-N=-3.736939617248D+03 KE= 6.997826130232D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001742882 0.002307919 -0.009633473 2 7 0.003033792 0.001098468 -0.002042196 3 6 0.004946470 0.001217028 0.002993193 4 1 0.001333344 -0.000877189 -0.007669966 5 1 -0.003435287 0.006442219 0.002715663 6 1 -0.004162242 -0.007274508 0.003547941 7 6 -0.000326843 0.000580194 0.000179669 8 6 0.000464199 -0.000793668 -0.000537887 9 6 -0.000243951 -0.000154353 0.000211399 10 6 0.000427004 -0.000297912 -0.000290995 11 6 -0.000114861 -0.000213563 0.000090560 12 6 0.000309772 0.000022998 -0.000198207 13 1 0.000051434 -0.000156407 -0.000097908 14 1 -0.000000277 0.000056485 -0.000015903 15 7 -0.000249267 0.000018691 0.000301387 16 7 0.000007976 0.000034837 -0.000219872 17 6 -0.000086841 0.000021323 0.000056069 18 6 0.000005353 0.000002181 -0.000010912 19 6 -0.000001160 -0.000001686 -0.000016447 20 6 0.000031427 0.000002519 -0.000004156 21 6 -0.000004288 -0.000003218 0.000012704 22 6 0.000037872 -0.000000529 -0.000017025 23 1 -0.000011170 0.000000591 0.000008719 24 1 0.000003149 0.000001099 -0.000011436 25 1 0.000007656 0.000000842 -0.000003020 26 1 0.000011449 0.000000892 -0.000001079 27 1 -0.000012189 0.000000849 0.000001881 28 1 0.000035716 0.000044704 0.000021446 29 1 0.000213711 0.000043100 0.000117616 30 1 0.013594893 -0.001798479 0.003120843 31 1 -0.008930375 -0.011623263 0.003456577 32 1 -0.005193586 0.011297839 0.003934816 ------------------------------------------------------------------- Cartesian Forces: Max 0.013594893 RMS 0.003150486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014983670 RMS 0.002318415 Search for a local minimum. Step number 1 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00983 0.00987 0.01275 0.01465 0.01661 Eigenvalues --- 0.01820 0.01860 0.01877 0.01934 0.01977 Eigenvalues --- 0.02010 0.02045 0.02046 0.02100 0.02112 Eigenvalues --- 0.02116 0.02116 0.02133 0.02138 0.02139 Eigenvalues --- 0.02156 0.02167 0.02187 0.02200 0.03062 Eigenvalues --- 0.07238 0.07258 0.07548 0.07611 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21998 Eigenvalues --- 0.22000 0.22000 0.22935 0.23479 0.23997 Eigenvalues --- 0.24687 0.24857 0.24989 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.31256 0.31314 0.32212 Eigenvalues --- 0.32314 0.32742 0.33870 0.35132 0.35181 Eigenvalues --- 0.35186 0.35241 0.35278 0.35434 0.35483 Eigenvalues --- 0.35668 0.35684 0.37778 0.37823 0.39850 Eigenvalues --- 0.40758 0.41391 0.41949 0.42899 0.43766 Eigenvalues --- 0.44161 0.45237 0.45284 0.45402 0.46249 Eigenvalues --- 0.46469 0.47030 0.47800 0.48460 0.77449 RFO step: Lambda=-2.93899574D-03 EMin= 9.82884582D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02657444 RMS(Int)= 0.00061243 Iteration 2 RMS(Cart)= 0.00073243 RMS(Int)= 0.00003506 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00003506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74623 -0.00088 0.00000 -0.00231 -0.00231 2.74393 R2 2.09508 -0.01390 0.00000 -0.04208 -0.04208 2.05300 R3 2.12117 -0.01498 0.00000 -0.04740 -0.04740 2.07376 R4 2.12227 -0.01300 0.00000 -0.04120 -0.04120 2.08107 R5 2.74689 -0.00064 0.00000 -0.00169 -0.00169 2.74520 R6 2.62153 -0.00060 0.00000 -0.00125 -0.00125 2.62028 R7 2.07551 -0.00771 0.00000 -0.02257 -0.02257 2.05293 R8 2.10458 -0.00773 0.00000 -0.02378 -0.02378 2.08080 R9 2.10273 -0.00908 0.00000 -0.02785 -0.02785 2.07487 R10 2.68028 -0.00042 0.00000 -0.00104 -0.00102 2.67927 R11 2.69063 -0.00033 0.00000 -0.00083 -0.00081 2.68982 R12 2.61887 0.00015 0.00000 0.00032 0.00032 2.61919 R13 2.04579 -0.00014 0.00000 -0.00040 -0.00040 2.04540 R14 2.64847 -0.00005 0.00000 -0.00006 -0.00008 2.64839 R15 2.05286 -0.00004 0.00000 -0.00012 -0.00012 2.05273 R16 2.65882 0.00006 0.00000 0.00017 0.00016 2.65897 R17 2.65001 0.00027 0.00000 0.00059 0.00059 2.65060 R18 2.61125 0.00007 0.00000 0.00015 0.00015 2.61140 R19 2.04976 -0.00002 0.00000 -0.00005 -0.00005 2.04970 R20 2.04604 -0.00001 0.00000 -0.00001 -0.00001 2.04603 R21 2.39321 -0.00021 0.00000 -0.00027 -0.00027 2.39294 R22 2.67795 0.00002 0.00000 0.00005 0.00005 2.67800 R23 2.65778 -0.00001 0.00000 -0.00002 -0.00002 2.65776 R24 2.64942 -0.00002 0.00000 -0.00004 -0.00004 2.64939 R25 2.62712 -0.00003 0.00000 -0.00006 -0.00006 2.62706 R26 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04897 R27 2.64699 0.00001 0.00000 0.00001 0.00001 2.64700 R28 2.05461 -0.00001 0.00000 -0.00003 -0.00003 2.05458 R29 2.63820 -0.00001 0.00000 -0.00003 -0.00003 2.63817 R30 2.05382 -0.00001 0.00000 -0.00002 -0.00002 2.05380 R31 2.63395 -0.00002 0.00000 -0.00005 -0.00005 2.63390 R32 2.05374 -0.00001 0.00000 -0.00003 -0.00003 2.05371 R33 2.05226 -0.00001 0.00000 -0.00002 -0.00002 2.05224 A1 1.94324 0.00253 0.00000 0.01592 0.01587 1.95911 A2 1.90111 0.00156 0.00000 0.00956 0.00951 1.91062 A3 1.94697 0.00044 0.00000 0.00225 0.00223 1.94921 A4 1.88451 -0.00189 0.00000 -0.01073 -0.01082 1.87369 A5 1.90065 -0.00163 0.00000 -0.01004 -0.01006 1.89058 A6 1.88545 -0.00118 0.00000 -0.00810 -0.00811 1.87734 A7 1.94607 0.00307 0.00000 0.01117 0.01103 1.95710 A8 2.16218 -0.00189 0.00000 -0.00866 -0.00877 2.15342 A9 2.16602 -0.00124 0.00000 -0.00605 -0.00616 2.15986 A10 1.94957 0.00173 0.00000 0.01087 0.01085 1.96042 A11 1.94287 0.00042 0.00000 0.00194 0.00193 1.94481 A12 1.90973 0.00033 0.00000 0.00239 0.00238 1.91211 A13 1.89813 -0.00131 0.00000 -0.00875 -0.00875 1.88937 A14 1.87960 -0.00082 0.00000 -0.00378 -0.00381 1.87579 A15 1.88165 -0.00047 0.00000 -0.00338 -0.00338 1.87826 A16 2.12860 -0.00051 0.00000 -0.00172 -0.00189 2.12671 A17 2.12383 0.00007 0.00000 0.00059 0.00043 2.12425 A18 2.03044 0.00046 0.00000 0.00185 0.00177 2.03221 A19 2.11719 -0.00018 0.00000 -0.00090 -0.00087 2.11632 A20 2.11224 -0.00012 0.00000 -0.00080 -0.00082 2.11141 A21 2.05372 0.00029 0.00000 0.00169 0.00167 2.05539 A22 2.12439 -0.00012 0.00000 -0.00044 -0.00044 2.12395 A23 2.09647 0.00006 0.00000 0.00023 0.00023 2.09671 A24 2.06230 0.00006 0.00000 0.00020 0.00020 2.06250 A25 2.05394 0.00014 0.00000 0.00072 0.00071 2.05464 A26 2.03549 -0.00010 0.00000 -0.00046 -0.00045 2.03504 A27 2.19369 -0.00004 0.00000 -0.00024 -0.00023 2.19346 A28 2.11303 -0.00009 0.00000 -0.00031 -0.00031 2.11272 A29 2.07120 0.00005 0.00000 0.00018 0.00017 2.07137 A30 2.09894 0.00004 0.00000 0.00013 0.00013 2.09907 A31 2.12710 -0.00021 0.00000 -0.00105 -0.00102 2.12608 A32 2.10579 0.00000 0.00000 -0.00010 -0.00012 2.10566 A33 2.05030 0.00021 0.00000 0.00116 0.00113 2.05143 A34 2.01230 -0.00007 0.00000 -0.00028 -0.00028 2.01202 A35 1.99910 0.00005 0.00000 0.00021 0.00021 1.99931 A36 2.18063 0.00001 0.00000 0.00002 0.00002 2.18065 A37 2.01615 -0.00004 0.00000 -0.00017 -0.00017 2.01597 A38 2.08641 0.00004 0.00000 0.00016 0.00016 2.08656 A39 2.09043 -0.00002 0.00000 -0.00010 -0.00010 2.09033 A40 2.07181 0.00002 0.00000 0.00012 0.00012 2.07193 A41 2.12095 -0.00000 0.00000 -0.00003 -0.00003 2.12092 A42 2.10352 -0.00001 0.00000 -0.00003 -0.00003 2.10349 A43 2.08884 -0.00000 0.00000 -0.00002 -0.00002 2.08882 A44 2.09083 0.00001 0.00000 0.00006 0.00006 2.09088 A45 2.09131 0.00002 0.00000 0.00010 0.00010 2.09141 A46 2.09485 -0.00001 0.00000 -0.00004 -0.00004 2.09481 A47 2.09703 -0.00001 0.00000 -0.00006 -0.00006 2.09697 A48 2.09313 -0.00001 0.00000 -0.00005 -0.00005 2.09308 A49 2.09727 0.00001 0.00000 0.00005 0.00005 2.09732 A50 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A51 2.10157 -0.00002 0.00000 -0.00007 -0.00007 2.10150 A52 2.06145 0.00002 0.00000 0.00012 0.00012 2.06156 A53 2.12016 -0.00000 0.00000 -0.00004 -0.00004 2.12012 D1 -2.97202 0.00013 0.00000 0.02025 0.02020 -2.95182 D2 0.30771 0.00062 0.00000 0.04783 0.04783 0.35553 D3 -0.89578 0.00033 0.00000 0.02277 0.02278 -0.87300 D4 2.38395 0.00082 0.00000 0.05035 0.05041 2.43435 D5 1.18390 0.00014 0.00000 0.02029 0.02026 1.20415 D6 -1.81957 0.00063 0.00000 0.04787 0.04789 -1.77168 D7 3.02468 0.00008 0.00000 -0.01141 -0.01135 3.01333 D8 -1.13290 -0.00009 0.00000 -0.01361 -0.01356 -1.14647 D9 0.94508 -0.00021 0.00000 -0.01506 -0.01503 0.93005 D10 -0.25540 -0.00047 0.00000 -0.03930 -0.03934 -0.29474 D11 1.87020 -0.00064 0.00000 -0.04151 -0.04155 1.82865 D12 -2.33500 -0.00076 0.00000 -0.04296 -0.04301 -2.37802 D13 -0.08756 0.00050 0.00000 0.01347 0.01356 -0.07399 D14 3.08216 -0.00019 0.00000 -0.01837 -0.01825 3.06390 D15 -3.07381 0.00073 0.00000 0.04321 0.04310 -3.03071 D16 0.09591 0.00004 0.00000 0.01137 0.01128 0.10718 D17 -3.09149 -0.00051 0.00000 -0.02391 -0.02389 -3.11538 D18 0.05991 -0.00046 0.00000 -0.02196 -0.02195 0.03796 D19 0.02340 0.00014 0.00000 0.00631 0.00632 0.02972 D20 -3.10839 0.00019 0.00000 0.00826 0.00826 -3.10013 D21 3.09139 0.00051 0.00000 0.02435 0.02438 3.11577 D22 -0.04818 0.00036 0.00000 0.01788 0.01791 -0.03027 D23 -0.02358 -0.00012 0.00000 -0.00574 -0.00575 -0.02933 D24 3.12004 -0.00028 0.00000 -0.01221 -0.01222 3.10782 D25 -0.00830 -0.00007 0.00000 -0.00328 -0.00328 -0.01158 D26 3.13978 -0.00006 0.00000 -0.00257 -0.00257 3.13721 D27 3.12381 -0.00012 0.00000 -0.00518 -0.00518 3.11863 D28 -0.01129 -0.00011 0.00000 -0.00448 -0.00447 -0.01577 D29 -0.00782 -0.00001 0.00000 -0.00064 -0.00064 -0.00846 D30 -3.13823 -0.00006 0.00000 -0.00250 -0.00250 -3.14073 D31 3.12741 -0.00002 0.00000 -0.00134 -0.00134 3.12607 D32 -0.00300 -0.00007 0.00000 -0.00320 -0.00320 -0.00620 D33 0.00773 0.00002 0.00000 0.00124 0.00124 0.00897 D34 -3.12854 0.00003 0.00000 0.00198 0.00198 -3.12656 D35 3.13702 0.00008 0.00000 0.00329 0.00329 3.14031 D36 0.00075 0.00009 0.00000 0.00403 0.00403 0.00478 D37 3.13372 0.00008 0.00000 0.00347 0.00347 3.13719 D38 0.00432 0.00002 0.00000 0.00144 0.00144 0.00576 D39 0.00844 0.00004 0.00000 0.00207 0.00207 0.01051 D40 -3.13512 0.00020 0.00000 0.00834 0.00835 -3.12678 D41 -3.13856 0.00003 0.00000 0.00132 0.00132 -3.13724 D42 0.00107 0.00018 0.00000 0.00759 0.00759 0.00866 D43 3.14159 -0.00006 0.00000 -0.00171 -0.00171 3.13988 D44 -0.00000 -0.00001 0.00000 -0.00036 -0.00036 -0.00036 D45 3.14159 -0.00001 0.00000 -0.00048 -0.00048 3.14111 D46 3.14159 -0.00000 0.00000 -0.00014 -0.00014 3.14145 D47 0.00000 -0.00000 0.00000 -0.00014 -0.00014 -0.00014 D48 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D49 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D50 3.14159 0.00000 0.00000 0.00013 0.00013 -3.14146 D51 0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 D52 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D53 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D54 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D55 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D56 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D57 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D58 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D59 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D60 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D63 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D64 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D65 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D66 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D67 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D68 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D69 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.014984 0.000450 NO RMS Force 0.002318 0.000300 NO Maximum Displacement 0.141116 0.001800 NO RMS Displacement 0.026497 0.001200 NO Predicted change in Energy=-1.510479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011488 -0.000185 0.002811 2 7 0 0.000962 0.019959 1.454642 3 6 0 1.350483 -0.017971 1.990998 4 1 0 1.370774 0.125224 3.067694 5 1 0 1.848260 -0.972742 1.760615 6 1 0 1.947840 0.785467 1.540218 7 6 0 -1.140212 -0.121740 2.229419 8 6 0 -2.431351 -0.210778 1.650447 9 6 0 -3.566559 -0.321336 2.437920 10 6 0 -3.491068 -0.363964 3.836704 11 6 0 -2.214690 -0.301003 4.425546 12 6 0 -1.076514 -0.190003 3.649747 13 1 0 -0.122836 -0.160257 4.161486 14 1 0 -2.137220 -0.347044 5.506453 15 7 0 -4.706147 -0.478163 4.528030 16 7 0 -4.608569 -0.519480 5.789878 17 6 0 -5.845171 -0.632691 6.472721 18 6 0 -7.105356 -0.697349 5.851600 19 6 0 -8.252872 -0.808088 6.628479 20 6 0 -8.164207 -0.855818 8.025589 21 6 0 -6.914566 -0.791824 8.644688 22 6 0 -5.760336 -0.680744 7.871320 23 1 0 -4.775661 -0.629053 8.326444 24 1 0 -6.839384 -0.828386 9.728243 25 1 0 -9.066571 -0.942451 8.625105 26 1 0 -9.226332 -0.857960 6.146843 27 1 0 -7.155164 -0.659038 4.769153 28 1 0 -4.547266 -0.384258 1.975087 29 1 0 -2.561606 -0.205404 0.575950 30 1 0 -0.995489 0.217067 -0.403160 31 1 0 0.676486 0.764515 -0.379530 32 1 0 0.319447 -0.972931 -0.393436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452024 0.000000 3 C 2.410015 1.452696 0.000000 4 H 3.364504 2.118821 1.086366 0.000000 5 H 2.737590 2.119336 1.101111 1.772563 0.000000 6 H 2.611482 2.093719 1.097976 1.761281 1.774764 7 C 2.499315 1.386592 2.504231 2.658711 3.142443 8 C 2.935097 2.451067 3.802028 4.071565 4.348310 9 C 4.321044 3.716252 4.946622 4.997328 5.495756 10 C 5.190236 4.244513 5.192972 4.946533 5.761006 11 C 4.950270 3.720001 4.326383 3.857587 4.905166 12 C 3.804005 2.454288 2.944717 2.535226 3.568726 13 H 4.163244 2.715660 2.627152 1.873165 3.210846 14 H 5.910086 4.596052 4.962941 4.298442 5.505166 15 N 6.538035 5.643644 6.582635 6.278983 7.131862 16 N 7.408979 6.350831 7.084724 6.601399 7.624373 17 C 8.734510 7.732034 8.499480 8.014893 9.028204 18 C 9.220485 8.387344 9.320248 8.959438 9.847804 19 C 10.605310 9.776504 10.693687 10.303631 11.214102 20 C 11.470131 10.517335 11.298124 10.791618 11.811566 21 C 11.088787 10.009010 10.638678 10.029490 11.144968 22 C 9.768616 8.652012 9.251011 8.635805 9.763029 23 H 9.611227 8.393987 8.834078 8.124164 9.332983 24 H 11.911763 10.768589 11.295824 10.615035 11.788940 25 H 12.538994 11.600084 12.384711 11.872781 12.894018 26 H 11.108478 10.388959 11.394984 11.079100 11.912127 27 H 8.613025 7.915628 8.970794 8.729355 9.497966 28 H 4.960914 4.595719 5.909134 6.039582 6.426124 29 H 2.621776 2.718391 4.164366 4.667089 4.630244 30 H 1.086402 2.117355 3.360182 4.201722 3.766228 31 H 1.097387 2.091621 2.585723 3.574085 2.995219 32 H 1.101256 2.121946 2.767763 3.780298 2.641440 6 7 8 9 10 6 H 0.000000 7 C 3.291518 0.000000 8 C 4.492435 1.417807 0.000000 9 C 5.695567 2.443455 1.386013 0.000000 10 C 6.014712 2.858070 2.434376 1.401468 0.000000 11 C 5.179980 2.451451 2.785006 2.403877 1.407068 12 C 3.814233 1.423394 2.415205 2.772382 2.428021 13 H 3.471763 2.183901 3.411321 3.854330 3.389981 14 H 5.805284 3.432745 3.869607 3.385198 2.149710 15 N 7.402657 4.257528 3.677863 2.385753 1.402637 16 N 7.921427 4.986439 4.687267 3.515775 2.255634 17 C 9.331226 6.356361 5.923386 4.644205 3.544376 18 C 10.136426 7.002462 6.303393 4.931297 4.151389 19 C 11.510184 8.391230 7.682948 6.305493 5.537692 20 C 12.124659 9.136245 8.597916 7.255763 6.294991 21 C 11.467501 8.657242 8.328039 7.067848 5.917779 22 C 10.082094 7.313623 7.071229 5.870577 4.639834 23 H 9.657080 7.116711 7.087995 6.019247 4.677416 24 H 12.118728 9.445225 9.222959 8.007327 6.792432 25 H 13.209792 10.217903 9.654395 8.301638 7.372223 26 H 12.197704 9.015186 8.173628 6.788013 6.202744 27 H 9.766130 6.551227 5.678175 4.292642 3.792377 28 H 6.613908 3.426604 2.147692 1.086259 2.140463 29 H 4.716646 2.182046 1.082377 2.119033 3.394342 30 H 3.572532 2.658234 2.542057 3.869368 4.953984 31 H 2.302654 3.300371 3.838053 5.207737 6.034782 32 H 3.079391 3.120016 3.510730 4.852030 5.725814 11 12 13 14 15 11 C 0.000000 12 C 1.381893 0.000000 13 H 2.113147 1.082711 0.000000 14 H 1.084657 2.144088 2.429315 0.000000 15 N 2.499850 3.745484 4.608922 2.752070 0.000000 16 N 2.764018 4.142962 4.785657 2.493518 1.266290 17 C 4.181069 5.559249 6.189518 3.842417 2.258999 18 C 5.109730 6.438361 7.204203 4.992415 2.748833 19 C 6.447456 7.794548 8.520753 6.234797 4.135214 20 C 6.976022 8.356237 8.948674 6.552059 4.932922 21 C 6.334895 7.706780 8.162449 5.733182 4.682133 22 C 4.958747 6.324610 6.768692 4.339461 3.511402 23 H 4.677948 5.978958 6.262222 3.872112 3.802045 24 H 7.055815 8.400375 8.749126 6.337629 5.631658 25 H 8.062012 9.442531 10.026272 7.622100 6.001241 26 H 7.241284 8.549924 9.343559 7.136291 4.816314 27 H 4.965334 6.198633 7.076135 5.081408 2.467496 28 H 3.384168 3.858541 4.940253 4.275540 2.559605 29 H 3.866379 3.413791 4.336555 4.950760 4.504708 30 H 5.007120 4.074105 4.662605 6.045270 6.210392 31 H 5.708150 4.496575 4.702653 6.617952 7.389257 32 H 5.485975 4.348450 4.647942 6.421498 7.051398 16 17 18 19 20 16 N 0.000000 17 C 1.417136 0.000000 18 C 2.503875 1.406427 0.000000 19 C 3.750665 2.419100 1.390178 0.000000 20 C 4.213560 2.799842 2.423325 1.400735 0.000000 21 C 3.679908 2.426184 2.801189 2.420006 1.396060 22 C 2.384318 1.401994 2.426648 2.788119 2.415170 23 H 2.544423 2.140130 3.399558 3.873775 3.409425 24 H 4.536813 3.409572 3.887964 3.406890 2.157531 25 H 5.300113 3.886660 3.405697 2.160250 1.086824 26 H 4.643892 3.404290 2.147442 1.087237 2.158194 27 H 2.747090 2.149167 1.084270 2.164318 3.414860 28 H 3.817679 4.687748 4.655019 5.963657 7.064928 29 H 5.610148 6.762860 6.979983 8.329876 9.343945 30 H 7.207675 8.456905 8.791397 10.156992 11.116898 31 H 8.224478 9.562297 10.075767 11.459437 12.305664 32 H 7.919870 9.233763 9.705881 11.082378 11.952660 21 22 23 24 25 21 C 0.000000 22 C 1.393801 0.000000 23 H 2.168568 1.085999 0.000000 24 H 1.086775 2.152743 2.502744 0.000000 25 H 2.157360 3.401158 4.312694 2.488029 0.000000 26 H 3.404095 3.875352 4.961001 4.304047 2.484843 27 H 3.885266 3.401391 4.279866 4.972019 4.313024 28 H 7.088990 6.027023 6.360174 8.097066 8.059680 29 H 9.186766 7.979991 8.071659 10.121855 10.375294 30 H 10.858954 9.590457 9.550477 11.742632 12.165378 31 H 11.894652 10.563994 10.366384 12.696168 13.376261 32 H 11.578057 10.264275 10.105181 12.398312 13.016618 26 27 28 29 30 26 H 0.000000 27 H 2.495464 0.000000 28 H 6.286621 3.831897 0.000000 29 H 8.710870 6.236145 2.435656 0.000000 30 H 10.573789 8.090857 4.316569 1.894693 0.000000 31 H 11.970454 9.479988 5.843927 3.512680 1.759476 32 H 11.571965 9.089590 5.444386 3.135168 1.773484 31 32 31 H 0.000000 32 H 1.773807 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.561235 -0.987162 0.014704 2 7 0 4.639740 0.132320 -0.062632 3 6 0 5.321498 1.410730 0.043194 4 1 0 4.656347 2.249615 -0.141298 5 1 0 5.776068 1.543157 1.037313 6 1 0 6.128042 1.459771 -0.700199 7 6 0 3.260974 -0.010660 -0.028005 8 6 0 2.641401 -1.285655 -0.001669 9 6 0 1.261413 -1.414704 0.001800 10 6 0 0.417266 -0.296018 -0.006651 11 6 0 1.017248 0.976719 -0.008362 12 6 0 2.392035 1.116618 -0.012541 13 1 0 2.792905 2.122299 0.000555 14 1 0 0.378526 1.853334 -0.000562 15 7 0 -0.962156 -0.550093 -0.001002 16 7 0 -1.701403 0.478010 -0.003817 17 6 0 -3.091714 0.203604 -0.000241 18 6 0 -3.658743 -1.083439 0.005527 19 6 0 -5.041327 -1.228518 0.008783 20 6 0 -5.874742 -0.102698 0.006359 21 6 0 -5.314505 1.176006 0.000635 22 6 0 -3.929031 1.328096 -0.002656 23 1 0 -3.466479 2.310654 -0.007119 24 1 0 -5.955948 2.053291 -0.001274 25 1 0 -6.954603 -0.225497 0.008929 26 1 0 -5.478158 -2.224130 0.013237 27 1 0 -2.998527 -1.943528 0.007329 28 1 0 0.805980 -2.400744 0.018032 29 1 0 3.232641 -2.191820 0.027321 30 1 0 5.088195 -1.928418 -0.250890 31 1 0 6.389962 -0.827899 -0.686798 32 1 0 5.993729 -1.089256 1.022319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0983901 0.1553994 0.1449573 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1049.7997335616 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.00D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000315 0.000094 -0.000017 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.728358164 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0097 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 0.000687137 -0.000663747 -0.000311749 2 7 0.000304884 0.003258530 0.000155926 3 6 0.000354223 -0.000271592 -0.000605772 4 1 -0.000305805 0.000454380 0.000374856 5 1 -0.000022706 -0.000470936 0.000495707 6 1 -0.000186225 -0.000218758 -0.000220632 7 6 0.000278552 -0.002925883 -0.000236112 8 6 -0.000087194 -0.000063806 -0.000224219 9 6 -0.000126446 0.000163176 0.000070518 10 6 0.000160955 -0.000019212 -0.000173238 11 6 -0.000005233 0.000036654 0.000052309 12 6 -0.000000666 0.000290927 0.000113256 13 1 0.000049566 0.000154099 -0.000065817 14 1 -0.000029971 0.000005907 0.000000335 15 7 -0.000074177 -0.000051234 0.000123257 16 7 0.000001983 0.000118794 -0.000045298 17 6 -0.000024726 -0.000078112 0.000010122 18 6 0.000023371 0.000005504 -0.000000327 19 6 -0.000007353 0.000003507 0.000013284 20 6 -0.000001420 -0.000002148 0.000000490 21 6 -0.000014305 -0.000000017 0.000001543 22 6 0.000008323 0.000003396 -0.000014533 23 1 -0.000000841 0.000000911 -0.000003817 24 1 -0.000002384 0.000000132 0.000002331 25 1 -0.000003592 0.000000302 0.000001969 26 1 -0.000003072 0.000000558 0.000001824 27 1 0.000002756 0.000000396 -0.000001332 28 1 -0.000015065 -0.000026019 0.000028600 29 1 0.000174815 0.000084669 -0.000032624 30 1 -0.000882300 0.000838723 0.000182406 31 1 0.000305799 -0.000088646 0.000436967 32 1 -0.000558881 -0.000540454 -0.000130229 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258530 RMS 0.000508892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001165827 RMS 0.000254238 Search for a local minimum. Step number 2 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.56D-03 DEPred=-1.51D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0054D-01 Trust test= 1.03D+00 RLast= 1.67D-01 DXMaxT set to 5.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00887 0.00985 0.01266 0.01465 0.01661 Eigenvalues --- 0.01838 0.01850 0.01896 0.01934 0.01979 Eigenvalues --- 0.02011 0.02045 0.02048 0.02100 0.02111 Eigenvalues --- 0.02116 0.02118 0.02133 0.02138 0.02139 Eigenvalues --- 0.02156 0.02167 0.02187 0.02202 0.03062 Eigenvalues --- 0.07155 0.07168 0.07506 0.07524 0.15963 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16375 0.21997 Eigenvalues --- 0.22000 0.22000 0.22935 0.23479 0.23955 Eigenvalues --- 0.24289 0.24597 0.24995 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.31251 0.31590 0.32242 Eigenvalues --- 0.32295 0.33595 0.35132 0.35181 0.35186 Eigenvalues --- 0.35241 0.35278 0.35434 0.35483 0.35605 Eigenvalues --- 0.35671 0.35691 0.37776 0.37819 0.39846 Eigenvalues --- 0.40761 0.41391 0.41950 0.42899 0.43767 Eigenvalues --- 0.44161 0.45237 0.45284 0.45402 0.46249 Eigenvalues --- 0.46468 0.47031 0.47795 0.48460 0.77449 RFO step: Lambda=-3.59540134D-04 EMin= 8.87468684D-03 Quartic linear search produced a step of 0.04161. Iteration 1 RMS(Cart)= 0.02303846 RMS(Int)= 0.00054833 Iteration 2 RMS(Cart)= 0.00059436 RMS(Int)= 0.00002326 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74393 -0.00017 -0.00010 -0.00061 -0.00070 2.74322 R2 2.05300 0.00090 -0.00175 0.00018 -0.00157 2.05143 R3 2.07376 -0.00002 -0.00197 -0.00308 -0.00505 2.06871 R4 2.08107 0.00036 -0.00171 -0.00143 -0.00314 2.07793 R5 2.74520 -0.00012 -0.00007 -0.00043 -0.00050 2.74469 R6 2.62028 -0.00023 -0.00005 -0.00057 -0.00062 2.61966 R7 2.05293 0.00043 -0.00094 -0.00013 -0.00107 2.05187 R8 2.08080 0.00029 -0.00099 -0.00056 -0.00155 2.07925 R9 2.07487 -0.00017 -0.00116 -0.00231 -0.00347 2.07140 R10 2.67927 0.00002 -0.00004 -0.00002 -0.00006 2.67921 R11 2.68982 -0.00001 -0.00003 -0.00009 -0.00012 2.68971 R12 2.61919 0.00009 0.00001 0.00021 0.00023 2.61941 R13 2.04540 0.00001 -0.00002 0.00001 -0.00001 2.04539 R14 2.64839 0.00001 -0.00000 0.00002 0.00001 2.64840 R15 2.05273 0.00000 -0.00001 0.00000 -0.00000 2.05273 R16 2.65897 0.00007 0.00001 0.00016 0.00016 2.65914 R17 2.65060 0.00013 0.00002 0.00033 0.00035 2.65095 R18 2.61140 0.00003 0.00001 0.00007 0.00008 2.61148 R19 2.04970 -0.00000 -0.00000 -0.00001 -0.00001 2.04969 R20 2.04603 0.00002 -0.00000 0.00005 0.00005 2.04608 R21 2.39294 -0.00004 -0.00001 -0.00007 -0.00008 2.39286 R22 2.67800 0.00003 0.00000 0.00008 0.00008 2.67808 R23 2.65776 -0.00001 -0.00000 -0.00003 -0.00003 2.65773 R24 2.64939 -0.00001 -0.00000 -0.00002 -0.00002 2.64936 R25 2.62706 0.00002 -0.00000 0.00004 0.00003 2.62709 R26 2.04897 0.00000 -0.00000 0.00000 0.00000 2.04898 R27 2.64700 -0.00001 0.00000 -0.00001 -0.00001 2.64699 R28 2.05458 0.00000 -0.00000 0.00000 0.00000 2.05458 R29 2.63817 -0.00000 -0.00000 -0.00001 -0.00001 2.63816 R30 2.05380 0.00000 -0.00000 0.00001 0.00001 2.05381 R31 2.63390 0.00002 -0.00000 0.00004 0.00004 2.63394 R32 2.05371 0.00000 -0.00000 0.00000 0.00000 2.05371 R33 2.05224 -0.00000 -0.00000 -0.00001 -0.00001 2.05223 A1 1.95911 -0.00082 0.00066 -0.00515 -0.00449 1.95461 A2 1.91062 -0.00054 0.00040 -0.00294 -0.00256 1.90806 A3 1.94921 0.00036 0.00009 0.00338 0.00348 1.95268 A4 1.87369 0.00040 -0.00045 0.00018 -0.00029 1.87340 A5 1.89058 0.00027 -0.00042 0.00118 0.00077 1.89135 A6 1.87734 0.00038 -0.00034 0.00362 0.00328 1.88062 A7 1.95710 0.00117 0.00046 0.00435 0.00466 1.96176 A8 2.15342 -0.00101 -0.00036 -0.00613 -0.00662 2.14679 A9 2.15986 -0.00020 -0.00026 -0.00255 -0.00294 2.15692 A10 1.96042 -0.00056 0.00045 -0.00367 -0.00322 1.95720 A11 1.94481 0.00029 0.00008 0.00241 0.00249 1.94730 A12 1.91211 -0.00019 0.00010 -0.00082 -0.00072 1.91138 A13 1.88937 0.00006 -0.00036 -0.00066 -0.00102 1.88835 A14 1.87579 0.00023 -0.00016 0.00037 0.00021 1.87600 A15 1.87826 0.00020 -0.00014 0.00255 0.00241 1.88067 A16 2.12671 -0.00034 -0.00008 -0.00155 -0.00166 2.12505 A17 2.12425 0.00017 0.00002 0.00069 0.00068 2.12493 A18 2.03221 0.00018 0.00007 0.00090 0.00096 2.03317 A19 2.11632 -0.00008 -0.00004 -0.00036 -0.00039 2.11593 A20 2.11141 -0.00015 -0.00003 -0.00111 -0.00115 2.11026 A21 2.05539 0.00023 0.00007 0.00149 0.00156 2.05695 A22 2.12395 -0.00008 -0.00002 -0.00033 -0.00035 2.12361 A23 2.09671 0.00007 0.00001 0.00039 0.00040 2.09710 A24 2.06250 0.00000 0.00001 -0.00006 -0.00005 2.06245 A25 2.05464 0.00011 0.00003 0.00056 0.00059 2.05523 A26 2.03504 -0.00005 -0.00002 -0.00027 -0.00029 2.03475 A27 2.19346 -0.00006 -0.00001 -0.00027 -0.00028 2.19318 A28 2.11272 -0.00003 -0.00001 -0.00012 -0.00013 2.11259 A29 2.07137 -0.00002 0.00001 -0.00013 -0.00012 2.07125 A30 2.09907 0.00004 0.00001 0.00025 0.00026 2.09933 A31 2.12608 -0.00011 -0.00004 -0.00052 -0.00056 2.12553 A32 2.10566 -0.00004 -0.00001 -0.00039 -0.00040 2.10527 A33 2.05143 0.00015 0.00005 0.00092 0.00096 2.05239 A34 2.01202 0.00007 -0.00001 0.00027 0.00026 2.01229 A35 1.99931 -0.00003 0.00001 -0.00012 -0.00011 1.99920 A36 2.18065 -0.00001 0.00000 -0.00003 -0.00003 2.18062 A37 2.01597 0.00001 -0.00001 0.00004 0.00004 2.01601 A38 2.08656 -0.00000 0.00001 -0.00001 -0.00000 2.08656 A39 2.09033 0.00000 -0.00000 0.00001 0.00001 2.09034 A40 2.07193 -0.00001 0.00001 -0.00002 -0.00001 2.07192 A41 2.12092 0.00000 -0.00000 0.00001 0.00001 2.12092 A42 2.10349 0.00000 -0.00000 0.00001 0.00001 2.10349 A43 2.08882 0.00000 -0.00000 0.00001 0.00001 2.08883 A44 2.09088 -0.00000 0.00000 -0.00002 -0.00002 2.09087 A45 2.09141 -0.00001 0.00000 -0.00002 -0.00002 2.09139 A46 2.09481 0.00000 -0.00000 0.00001 0.00001 2.09481 A47 2.09697 0.00000 -0.00000 0.00001 0.00001 2.09698 A48 2.09308 0.00000 -0.00000 0.00001 0.00001 2.09308 A49 2.09732 -0.00000 0.00000 -0.00002 -0.00002 2.09730 A50 2.09279 0.00000 0.00000 0.00001 0.00001 2.09280 A51 2.10150 0.00000 -0.00000 0.00000 0.00000 2.10150 A52 2.06156 -0.00000 0.00000 -0.00002 -0.00001 2.06155 A53 2.12012 0.00000 -0.00000 0.00001 0.00001 2.12014 D1 -2.95182 0.00048 0.00084 0.04124 0.04208 -2.90974 D2 0.35553 0.00082 0.00199 0.06915 0.07113 0.42667 D3 -0.87300 0.00011 0.00095 0.03626 0.03721 -0.83579 D4 2.43435 0.00044 0.00210 0.06417 0.06627 2.50062 D5 1.20415 0.00046 0.00084 0.04096 0.04180 1.24596 D6 -1.77168 0.00080 0.00199 0.06887 0.07086 -1.70082 D7 3.01333 -0.00021 -0.00047 -0.02725 -0.02768 2.98565 D8 -1.14647 -0.00032 -0.00056 -0.02897 -0.02950 -1.17597 D9 0.93005 -0.00002 -0.00063 -0.02483 -0.02542 0.90463 D10 -0.29474 -0.00064 -0.00164 -0.05567 -0.05734 -0.35208 D11 1.82865 -0.00075 -0.00173 -0.05739 -0.05916 1.76949 D12 -2.37802 -0.00045 -0.00179 -0.05325 -0.05507 -2.43309 D13 -0.07399 0.00000 0.00056 -0.00671 -0.00608 -0.08008 D14 3.06390 0.00027 -0.00076 0.00676 0.00606 3.06997 D15 -3.03071 0.00027 0.00179 0.02384 0.02557 -3.00514 D16 0.10718 0.00054 0.00047 0.03731 0.03771 0.14490 D17 -3.11538 0.00018 -0.00099 0.00861 0.00761 -3.10777 D18 0.03796 0.00013 -0.00091 0.00649 0.00558 0.04353 D19 0.02972 -0.00008 0.00026 -0.00420 -0.00393 0.02579 D20 -3.10013 -0.00013 0.00034 -0.00631 -0.00596 -3.10609 D21 3.11577 -0.00017 0.00101 -0.00835 -0.00734 3.10842 D22 -0.03027 -0.00009 0.00075 -0.00463 -0.00389 -0.03416 D23 -0.02933 0.00008 -0.00024 0.00443 0.00419 -0.02514 D24 3.10782 0.00017 -0.00051 0.00815 0.00764 3.11546 D25 -0.01158 0.00002 -0.00014 0.00081 0.00067 -0.01091 D26 3.13721 0.00002 -0.00011 0.00102 0.00091 3.13812 D27 3.11863 0.00006 -0.00022 0.00284 0.00262 3.12125 D28 -0.01577 0.00007 -0.00019 0.00305 0.00286 -0.01290 D29 -0.00846 0.00005 -0.00003 0.00254 0.00252 -0.00594 D30 -3.14073 0.00001 -0.00010 0.00049 0.00038 -3.14035 D31 3.12607 0.00004 -0.00006 0.00234 0.00228 3.12835 D32 -0.00620 0.00001 -0.00013 0.00028 0.00015 -0.00605 D33 0.00897 -0.00004 0.00005 -0.00232 -0.00227 0.00670 D34 -3.12656 -0.00007 0.00008 -0.00363 -0.00355 -3.13011 D35 3.14031 -0.00000 0.00014 -0.00006 0.00008 3.14039 D36 0.00478 -0.00003 0.00017 -0.00137 -0.00120 0.00358 D37 3.13719 0.00007 0.00014 0.00437 0.00451 -3.14148 D38 0.00576 0.00003 0.00006 0.00212 0.00218 0.00794 D39 0.01051 -0.00003 0.00009 -0.00124 -0.00115 0.00935 D40 -3.12678 -0.00011 0.00035 -0.00484 -0.00450 -3.13127 D41 -3.13724 -0.00000 0.00005 0.00009 0.00014 -3.13710 D42 0.00866 -0.00008 0.00032 -0.00351 -0.00320 0.00546 D43 3.13988 0.00012 -0.00007 0.00402 0.00395 -3.13936 D44 -0.00036 -0.00001 -0.00001 -0.00067 -0.00068 -0.00104 D45 3.14111 -0.00000 -0.00002 -0.00029 -0.00031 3.14080 D46 3.14145 0.00001 -0.00001 0.00035 0.00034 -3.14139 D47 -0.00014 0.00000 -0.00001 0.00024 0.00024 0.00010 D48 -0.00001 -0.00000 -0.00000 -0.00005 -0.00005 -0.00006 D49 3.14159 -0.00000 -0.00000 -0.00015 -0.00015 3.14144 D50 -3.14146 -0.00000 0.00001 -0.00025 -0.00025 3.14148 D51 0.00012 -0.00000 0.00001 -0.00023 -0.00022 -0.00010 D52 0.00001 0.00000 0.00000 0.00011 0.00011 0.00012 D53 -3.14159 0.00000 0.00000 0.00013 0.00013 -3.14146 D54 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 D55 3.14159 -0.00000 -0.00000 -0.00005 -0.00005 3.14154 D56 -3.14159 0.00000 0.00000 0.00006 0.00006 -3.14153 D57 -0.00001 0.00000 -0.00000 0.00005 0.00005 0.00005 D58 -0.00001 0.00000 -0.00000 0.00008 0.00008 0.00007 D59 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14159 D60 -3.14159 0.00000 0.00000 0.00009 0.00009 -3.14150 D61 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D62 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D63 3.14159 -0.00000 -0.00000 -0.00007 -0.00007 3.14151 D64 -3.14158 0.00000 0.00000 0.00006 0.00006 -3.14152 D65 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D66 -0.00001 -0.00000 -0.00000 -0.00007 -0.00007 -0.00008 D67 3.14159 -0.00000 -0.00000 -0.00010 -0.00010 3.14149 D68 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D69 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00003 Item Value Threshold Converged? Maximum Force 0.001166 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.139584 0.001800 NO RMS Displacement 0.023047 0.001200 NO Predicted change in Energy=-1.930602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020224 0.011879 0.004991 2 7 0 0.002299 0.032525 1.456321 3 6 0 1.351540 -0.033457 1.989936 4 1 0 1.376468 0.137794 3.061858 5 1 0 1.819702 -1.008233 1.786769 6 1 0 1.969932 0.739101 1.518489 7 6 0 -1.137059 -0.118703 2.231379 8 6 0 -2.427466 -0.210141 1.651227 9 6 0 -3.563102 -0.321350 2.438200 10 6 0 -3.487988 -0.361428 3.837086 11 6 0 -2.212389 -0.292124 4.427112 12 6 0 -1.073807 -0.180167 3.651975 13 1 0 -0.120493 -0.141035 4.163814 14 1 0 -2.136172 -0.332805 5.508316 15 7 0 -4.703411 -0.477064 4.527947 16 7 0 -4.607250 -0.510925 5.790083 17 6 0 -5.843932 -0.630779 6.471737 18 6 0 -7.102633 -0.708345 5.849128 19 6 0 -8.250427 -0.824172 6.624885 20 6 0 -8.163487 -0.864323 8.022337 21 6 0 -6.915309 -0.787471 8.642912 22 6 0 -5.760817 -0.671165 7.870669 23 1 0 -4.777262 -0.609414 8.326949 24 1 0 -6.841476 -0.818035 9.726747 25 1 0 -9.066049 -0.955014 8.620964 26 1 0 -9.222759 -0.883977 6.142098 27 1 0 -7.151120 -0.675702 4.766432 28 1 0 -4.543550 -0.387024 1.975208 29 1 0 -2.555565 -0.204176 0.576477 30 1 0 -0.991925 0.290896 -0.390496 31 1 0 0.707763 0.733723 -0.378907 32 1 0 0.245582 -0.977316 -0.394939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.451651 0.000000 3 C 2.413254 1.452429 0.000000 4 H 3.363189 2.115932 1.085801 0.000000 5 H 2.756934 2.120218 1.100291 1.770787 0.000000 6 H 2.603891 2.091577 1.096138 1.759477 1.774181 7 C 2.494229 1.386262 2.501737 2.659569 3.119516 8 C 2.924756 2.449619 3.798266 4.071959 4.323628 9 C 4.310862 3.715023 4.943432 4.999911 5.465414 10 C 5.181669 4.243270 5.190429 4.951073 5.726581 11 C 4.945013 3.719656 4.325312 3.863760 4.872574 12 C 3.800975 2.454412 2.943841 2.540311 3.540774 13 H 4.162842 2.715828 2.627584 1.879613 3.188532 14 H 5.906152 4.596215 4.963138 4.306421 5.473122 15 N 6.529046 5.642542 6.580328 6.284298 7.095577 16 N 7.401448 6.350179 7.083521 6.608247 7.588119 17 C 8.726247 7.731286 8.498125 8.021979 8.990143 18 C 9.210494 8.386043 9.317826 8.965489 9.808199 19 C 10.595199 9.775248 10.691387 10.310075 11.173574 20 C 11.461165 10.516509 11.296722 10.799135 11.771452 21 C 11.081284 10.008636 10.638206 10.037821 11.106569 22 C 9.761652 8.651737 9.250692 8.644068 9.725828 23 H 9.605749 8.394154 8.834686 8.133136 9.298008 24 H 11.905074 10.768503 11.295986 10.623980 11.751401 25 H 12.529837 11.599236 12.383293 11.880406 12.853351 26 H 11.097446 10.387405 11.392086 11.084922 11.870985 27 H 8.601963 7.913901 8.967532 8.734249 9.458574 28 H 4.949885 4.594563 5.905702 6.041759 6.396279 29 H 2.607917 2.715294 4.158423 4.664220 4.610236 30 H 1.085571 2.113284 3.356112 4.189447 3.785956 31 H 1.094715 2.087443 2.571854 3.555441 2.993488 32 H 1.099593 2.122764 2.793142 3.804184 2.690475 6 7 8 9 10 6 H 0.000000 7 C 3.301127 0.000000 8 C 4.500643 1.417775 0.000000 9 C 5.708318 2.443261 1.386133 0.000000 10 C 6.031247 2.857284 2.434251 1.401475 0.000000 11 C 5.197627 2.451051 2.785411 2.404381 1.407155 12 C 3.828990 1.423331 2.415841 2.773044 2.428043 13 H 3.484575 2.183624 3.411744 3.855103 3.390479 14 H 5.824757 3.432548 3.870018 3.385539 2.149706 15 N 7.420877 4.256937 3.677866 2.385707 1.402824 16 N 7.941562 4.986024 4.687437 3.515865 2.255947 17 C 9.352417 6.355903 5.923385 4.644066 3.544631 18 C 10.156820 7.001704 6.302998 4.930769 4.151425 19 C 11.531472 8.390506 7.682525 6.304933 5.537760 20 C 12.147312 9.135744 8.597729 7.255408 6.295198 21 C 11.490663 8.656973 8.328128 7.067745 5.918109 22 C 10.104629 7.313408 7.071438 5.870609 4.640203 23 H 9.679786 7.116730 7.088458 6.019513 4.677884 24 H 12.142532 9.445103 9.223180 8.007331 6.792826 25 H 13.232840 10.217391 9.654163 8.301236 7.372421 26 H 12.218367 9.014317 8.173004 6.787277 6.202721 27 H 9.784906 6.550242 5.677514 4.291865 3.792228 28 H 6.625874 3.426631 2.148038 1.086257 2.140434 29 H 4.717763 2.181322 1.082373 2.120111 3.394954 30 H 3.552141 2.657642 2.545671 3.871345 4.952605 31 H 2.278862 3.308110 3.852529 5.223941 6.047998 32 H 3.095267 3.089735 3.452613 4.791977 5.677050 11 12 13 14 15 11 C 0.000000 12 C 1.381934 0.000000 13 H 2.113808 1.082736 0.000000 14 H 1.084651 2.144277 2.430519 0.000000 15 N 2.499912 3.745598 4.609626 2.751845 0.000000 16 N 2.764222 4.143203 4.786706 2.493460 1.266247 17 C 4.181301 5.559514 6.190647 3.842453 2.258923 18 C 5.109781 6.438417 7.205027 4.992286 2.748687 19 C 6.447572 7.794666 8.521701 6.234764 4.135089 20 C 6.976290 8.356536 8.949922 6.552201 4.932834 21 C 6.335282 7.707232 8.163928 5.733460 4.682070 22 C 4.959143 6.325071 6.770160 4.339729 3.511349 23 H 4.678459 5.979567 6.263910 3.872539 3.802024 24 H 7.056285 8.400937 8.750781 6.338019 5.631616 25 H 8.062287 9.442837 10.027548 7.622264 6.001152 26 H 7.241323 8.549941 9.344347 7.136188 4.816178 27 H 4.965212 6.198492 7.076633 5.081109 2.467308 28 H 3.384546 3.859205 4.941047 4.275660 2.559324 29 H 3.866897 3.413923 4.336191 4.951311 4.505755 30 H 5.003877 4.070648 4.657005 6.041050 6.209345 31 H 5.716421 4.500799 4.699737 6.624564 7.404325 32 H 5.455573 4.330560 4.649259 6.398169 6.998399 16 17 18 19 20 16 N 0.000000 17 C 1.417180 0.000000 18 C 2.503877 1.406410 0.000000 19 C 3.750701 2.419107 1.390196 0.000000 20 C 4.213629 2.799864 2.423340 1.400729 0.000000 21 C 3.679979 2.426192 2.801175 2.419984 1.396054 22 C 2.384372 1.401982 2.426620 2.788109 2.415189 23 H 2.544463 2.140106 3.399520 3.873760 3.409441 24 H 4.536894 3.409582 3.887951 3.406865 2.157515 25 H 5.300187 3.886688 3.405719 2.160252 1.086829 26 H 4.643922 3.404298 2.147466 1.087239 2.158180 27 H 2.747051 2.149144 1.084272 2.164340 3.414876 28 H 3.817419 4.687129 4.653967 5.962511 7.063959 29 H 5.611167 6.763833 6.980750 8.330612 9.344807 30 H 7.205071 8.454684 8.790457 10.156023 11.114926 31 H 8.237412 9.576946 10.093081 11.477339 12.322083 32 H 7.875405 9.184416 9.646605 11.021958 11.898560 21 22 23 24 25 21 C 0.000000 22 C 1.393822 0.000000 23 H 2.168590 1.085994 0.000000 24 H 1.086777 2.152770 2.502785 0.000000 25 H 2.157367 3.401187 4.312722 2.488020 0.000000 26 H 3.404072 3.875344 4.960988 4.304017 2.484830 27 H 3.885253 3.401360 4.279822 4.972008 4.313048 28 H 7.088292 6.026520 6.359929 8.096456 8.058640 29 H 9.187762 7.981038 8.072792 10.122910 10.376123 30 H 10.855957 9.587217 9.546370 11.739062 12.163477 31 H 11.908757 10.576944 10.376967 12.709178 13.393166 32 H 11.532439 10.222076 10.071527 12.357196 12.961230 26 27 28 29 30 26 H 0.000000 27 H 2.495501 0.000000 28 H 6.285295 3.830625 0.000000 29 H 8.711472 6.236761 2.437615 0.000000 30 H 10.573634 8.090976 4.320899 1.903970 0.000000 31 H 11.989818 9.498581 5.862953 3.527283 1.756465 32 H 11.506131 9.024518 5.376042 3.063955 1.771950 31 32 31 H 0.000000 32 H 1.772434 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.553031 -0.992502 0.004531 2 7 0 4.639824 0.133424 -0.070542 3 6 0 5.321110 1.408774 0.066864 4 1 0 4.664997 2.247947 -0.143537 5 1 0 5.733418 1.540241 1.078477 6 1 0 6.155102 1.456717 -0.642838 7 6 0 3.261479 -0.008155 -0.027584 8 6 0 2.642802 -1.283569 -0.002238 9 6 0 1.262733 -1.413053 0.000619 10 6 0 0.418628 -0.294332 -0.008298 11 6 0 1.017964 0.978798 -0.012972 12 6 0 2.392737 1.119250 -0.016830 13 1 0 2.794151 2.124807 -0.010436 14 1 0 0.378654 1.855002 -0.008948 15 7 0 -0.960916 -0.548779 -0.002771 16 7 0 -1.700674 0.478873 -0.011168 17 6 0 -3.090844 0.203642 -0.002534 18 6 0 -3.657008 -1.083685 0.012790 19 6 0 -5.039503 -1.229643 0.019852 20 6 0 -5.873672 -0.104415 0.011872 21 6 0 -5.314285 1.174578 -0.003381 22 6 0 -3.928901 1.327541 -0.010599 23 1 0 -3.466999 2.310337 -0.022542 24 1 0 -5.956321 2.051409 -0.009707 25 1 0 -6.953449 -0.227898 0.017476 26 1 0 -5.475673 -2.225487 0.031646 27 1 0 -2.996211 -1.943312 0.018731 28 1 0 0.807208 -2.399047 0.016945 29 1 0 3.235718 -2.188701 0.024551 30 1 0 5.087425 -1.916206 -0.324778 31 1 0 6.410474 -0.807778 -0.650502 32 1 0 5.936244 -1.142030 1.024282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0975170 0.1554975 0.1450440 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1050.0089895862 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.00D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000503 0.000076 0.000015 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.728731932 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0097 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 -0.000015890 -0.001056206 0.000660155 2 7 0.000483542 0.003663260 0.000119005 3 6 -0.000382230 -0.000867019 -0.000150148 4 1 -0.000130570 0.000717792 0.000979276 5 1 0.000401992 -0.000973600 0.000292426 6 1 0.000213021 0.000321369 -0.000598073 7 6 -0.000071988 -0.001958991 -0.000043716 8 6 -0.000059499 -0.000217990 -0.000164395 9 6 -0.000110218 0.000060812 0.000090942 10 6 0.000115610 0.000200286 -0.000136252 11 6 0.000037245 0.000002378 0.000028312 12 6 0.000007041 0.000043622 0.000049047 13 1 0.000072721 0.000006123 -0.000048391 14 1 -0.000023658 0.000009280 0.000003589 15 7 -0.000066795 -0.000148927 0.000082180 16 7 0.000045554 -0.000116340 -0.000094123 17 6 -0.000044682 0.000118865 0.000031004 18 6 0.000004586 0.000000070 -0.000003948 19 6 -0.000001711 -0.000003962 -0.000002068 20 6 0.000004873 0.000004671 -0.000001070 21 6 -0.000001033 -0.000007800 0.000002851 22 6 0.000006542 0.000003317 -0.000006728 23 1 0.000000491 0.000002096 0.000001424 24 1 0.000001018 -0.000000519 -0.000000299 25 1 0.000000845 -0.000001576 -0.000000194 26 1 0.000000928 -0.000000622 0.000000009 27 1 0.000000168 -0.000004394 0.000001091 28 1 -0.000010979 -0.000018265 0.000022934 29 1 0.000110333 -0.000194656 -0.000005579 30 1 -0.001593268 0.001289083 -0.000325972 31 1 0.001249595 0.000613204 -0.000050245 32 1 -0.000243586 -0.001485361 -0.000733042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003663260 RMS 0.000582217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001876029 RMS 0.000358427 Search for a local minimum. Step number 3 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.74D-04 DEPred=-1.93D-04 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 8.4181D-01 5.5519D-01 Trust test= 1.94D+00 RLast= 1.85D-01 DXMaxT set to 5.55D-01 ITU= 1 1 0 Eigenvalues --- -0.76979 0.00003 0.00995 0.01261 0.01466 Eigenvalues --- 0.01664 0.01810 0.01841 0.01934 0.01978 Eigenvalues --- 0.02009 0.02027 0.02045 0.02098 0.02100 Eigenvalues --- 0.02112 0.02116 0.02132 0.02138 0.02139 Eigenvalues --- 0.02156 0.02167 0.02186 0.02197 0.02779 Eigenvalues --- 0.04872 0.07167 0.07397 0.07512 0.08804 Eigenvalues --- 0.15771 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.17415 Eigenvalues --- 0.21999 0.22000 0.22001 0.22936 0.23479 Eigenvalues --- 0.23605 0.24052 0.24675 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25745 0.31256 0.31949 Eigenvalues --- 0.32237 0.32597 0.33719 0.35132 0.35181 Eigenvalues --- 0.35186 0.35241 0.35278 0.35434 0.35483 Eigenvalues --- 0.35667 0.35684 0.37499 0.37794 0.39844 Eigenvalues --- 0.40761 0.41391 0.41950 0.42899 0.43766 Eigenvalues --- 0.44158 0.45228 0.45284 0.45402 0.46248 Eigenvalues --- 0.46465 0.47029 0.47595 0.48455 0.77443 Eigenvalue 2 is 3.12D-05 Eigenvector: D6 D2 D4 D11 D10 1 0.37982 0.37904 0.35304 -0.32155 -0.30896 D12 D5 D1 D16 D3 1 -0.29761 0.22690 0.22612 0.20716 0.20012 Use linear search instead of GDIIS. RFO step: Lambda=-7.69802104D-01 EMin=-7.69790229D-01 I= 1 Eig= -7.70D-01 Dot1= -1.81D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.81D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.81D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14286128 RMS(Int)= 0.00734432 Iteration 2 RMS(Cart)= 0.01722073 RMS(Int)= 0.00079175 Iteration 3 RMS(Cart)= 0.00015811 RMS(Int)= 0.00078559 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00078559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74322 0.00047 0.00000 0.12618 0.12618 2.86940 R2 2.05143 0.00188 0.00000 0.19050 0.19050 2.24194 R3 2.06871 0.00125 0.00000 0.25891 0.25891 2.32762 R4 2.07793 0.00154 0.00000 0.24025 0.24025 2.31818 R5 2.74469 0.00032 0.00000 0.08820 0.08820 2.83289 R6 2.61966 0.00012 0.00000 0.06379 0.06379 2.68344 R7 2.05187 0.00108 0.00000 0.12735 0.12735 2.17921 R8 2.07925 0.00098 0.00000 0.13690 0.13690 2.21615 R9 2.07140 0.00060 0.00000 0.15652 0.15652 2.22792 R10 2.67921 0.00005 0.00000 0.00712 0.00728 2.68649 R11 2.68971 -0.00005 0.00000 -0.00675 -0.00663 2.68307 R12 2.61941 0.00007 0.00000 -0.00415 -0.00417 2.61524 R13 2.04539 -0.00001 0.00000 -0.00426 -0.00426 2.04113 R14 2.64840 -0.00004 0.00000 -0.01004 -0.01019 2.63821 R15 2.05273 0.00000 0.00000 -0.00038 -0.00038 2.05234 R16 2.65914 0.00005 0.00000 -0.00367 -0.00379 2.65535 R17 2.65095 0.00006 0.00000 -0.01266 -0.01266 2.63829 R18 2.61148 -0.00003 0.00000 -0.01069 -0.01067 2.60081 R19 2.04969 0.00000 0.00000 0.00073 0.00073 2.05043 R20 2.04608 0.00004 0.00000 0.00491 0.00491 2.05098 R21 2.39286 -0.00007 0.00000 -0.00496 -0.00496 2.38790 R22 2.67808 0.00003 0.00000 -0.00111 -0.00111 2.67697 R23 2.65773 -0.00000 0.00000 0.00153 0.00153 2.65926 R24 2.64936 -0.00001 0.00000 0.00043 0.00043 2.64979 R25 2.62709 -0.00000 0.00000 -0.00398 -0.00398 2.62311 R26 2.04898 -0.00000 0.00000 -0.00049 -0.00049 2.04848 R27 2.64699 0.00000 0.00000 0.00139 0.00138 2.64838 R28 2.05458 -0.00000 0.00000 -0.00056 -0.00056 2.05403 R29 2.63816 0.00000 0.00000 0.00069 0.00069 2.63885 R30 2.05381 -0.00000 0.00000 -0.00098 -0.00098 2.05283 R31 2.63394 -0.00000 0.00000 -0.00391 -0.00391 2.63003 R32 2.05371 -0.00000 0.00000 -0.00050 -0.00050 2.05321 R33 2.05223 0.00000 0.00000 0.00070 0.00070 2.05294 A1 1.95461 -0.00059 0.00000 0.06509 0.06339 2.01800 A2 1.90806 -0.00062 0.00000 -0.01696 -0.01653 1.89153 A3 1.95268 0.00059 0.00000 0.05444 0.05280 2.00548 A4 1.87340 0.00028 0.00000 -0.03150 -0.03119 1.84221 A5 1.89135 0.00016 0.00000 -0.02444 -0.02736 1.86399 A6 1.88062 0.00018 0.00000 -0.05462 -0.05416 1.82646 A7 1.96176 0.00139 0.00000 0.04715 0.04705 2.00881 A8 2.14679 -0.00083 0.00000 0.04465 0.04447 2.19127 A9 2.15692 -0.00063 0.00000 -0.09614 -0.09604 2.06088 A10 1.95720 -0.00034 0.00000 0.05794 0.05671 2.01391 A11 1.94730 0.00045 0.00000 0.03940 0.03795 1.98525 A12 1.91138 -0.00039 0.00000 -0.04922 -0.04860 1.86279 A13 1.88835 0.00005 0.00000 -0.00150 -0.00405 1.88430 A14 1.87600 0.00015 0.00000 -0.02375 -0.02297 1.85303 A15 1.88067 0.00010 0.00000 -0.02791 -0.02754 1.85313 A16 2.12505 -0.00003 0.00000 0.07018 0.06816 2.19321 A17 2.12493 -0.00009 0.00000 -0.05814 -0.05944 2.06549 A18 2.03317 0.00013 0.00000 -0.01133 -0.01233 2.02085 A19 2.11593 -0.00008 0.00000 0.00130 0.00145 2.11738 A20 2.11026 -0.00006 0.00000 0.02265 0.02235 2.13262 A21 2.05695 0.00013 0.00000 -0.02422 -0.02457 2.03238 A22 2.12361 -0.00006 0.00000 0.00282 0.00274 2.12635 A23 2.09710 0.00006 0.00000 -0.00334 -0.00333 2.09377 A24 2.06245 0.00000 0.00000 0.00046 0.00046 2.06292 A25 2.05523 0.00011 0.00000 -0.00262 -0.00290 2.05233 A26 2.03475 -0.00005 0.00000 0.00153 0.00152 2.03627 A27 2.19318 -0.00006 0.00000 0.00091 0.00090 2.19408 A28 2.11259 -0.00003 0.00000 -0.00044 -0.00047 2.11212 A29 2.07125 -0.00001 0.00000 0.00186 0.00186 2.07311 A30 2.09933 0.00004 0.00000 -0.00146 -0.00147 2.09786 A31 2.12553 -0.00007 0.00000 0.00912 0.00925 2.13477 A32 2.10527 -0.00005 0.00000 -0.00027 -0.00039 2.10488 A33 2.05239 0.00011 0.00000 -0.00886 -0.00895 2.04344 A34 2.01229 -0.00006 0.00000 -0.02950 -0.02950 1.98279 A35 1.99920 0.00001 0.00000 0.00975 0.00975 2.00896 A36 2.18062 -0.00000 0.00000 0.00115 0.00115 2.18177 A37 2.01601 -0.00000 0.00000 -0.00409 -0.00409 2.01192 A38 2.08656 0.00001 0.00000 0.00294 0.00293 2.08949 A39 2.09034 -0.00000 0.00000 -0.00182 -0.00182 2.08853 A40 2.07192 0.00000 0.00000 0.00170 0.00170 2.07362 A41 2.12092 0.00000 0.00000 0.00011 0.00011 2.12104 A42 2.10349 -0.00000 0.00000 -0.00103 -0.00103 2.10246 A43 2.08883 0.00000 0.00000 -0.00035 -0.00035 2.08848 A44 2.09087 0.00000 0.00000 0.00138 0.00138 2.09224 A45 2.09139 0.00000 0.00000 0.00240 0.00240 2.09379 A46 2.09481 -0.00000 0.00000 -0.00106 -0.00106 2.09375 A47 2.09698 -0.00000 0.00000 -0.00134 -0.00134 2.09564 A48 2.09308 -0.00000 0.00000 -0.00113 -0.00113 2.09196 A49 2.09730 0.00000 0.00000 0.00145 0.00145 2.09875 A50 2.09280 0.00000 0.00000 -0.00032 -0.00032 2.09248 A51 2.10150 -0.00000 0.00000 -0.00137 -0.00137 2.10014 A52 2.06155 0.00000 0.00000 0.00175 0.00175 2.06330 A53 2.12014 0.00000 0.00000 -0.00038 -0.00038 2.11975 D1 -2.90974 0.00057 0.00000 0.02454 0.02528 -2.88446 D2 0.42667 0.00104 0.00000 0.05947 0.06100 0.48767 D3 -0.83579 0.00015 0.00000 0.01474 0.01441 -0.82137 D4 2.50062 0.00063 0.00000 0.04967 0.05013 2.55076 D5 1.24596 0.00035 0.00000 -0.03036 -0.03195 1.21400 D6 -1.70082 0.00082 0.00000 0.00457 0.00377 -1.69705 D7 2.98565 -0.00030 0.00000 -0.02369 -0.02518 2.96047 D8 -1.17597 -0.00016 0.00000 0.04411 0.04489 -1.13108 D9 0.90463 -0.00000 0.00000 0.00203 0.00191 0.90654 D10 -0.35208 -0.00080 0.00000 -0.04042 -0.04135 -0.39343 D11 1.76949 -0.00066 0.00000 0.02738 0.02872 1.79821 D12 -2.43309 -0.00051 0.00000 -0.01470 -0.01426 -2.44735 D13 -0.08008 0.00023 0.00000 0.06153 0.06200 -0.01807 D14 3.06997 0.00015 0.00000 -0.04209 -0.04216 3.02781 D15 -3.00514 0.00054 0.00000 0.08215 0.08222 -2.92293 D16 0.14490 0.00046 0.00000 -0.02147 -0.02194 0.12296 D17 -3.10777 0.00000 0.00000 -0.05292 -0.05638 3.11903 D18 0.04353 0.00007 0.00000 -0.01903 -0.02133 0.02220 D19 0.02579 0.00007 0.00000 0.04529 0.04519 0.07098 D20 -3.10609 0.00014 0.00000 0.07917 0.08024 -3.02585 D21 3.10842 -0.00000 0.00000 0.05141 0.04761 -3.12716 D22 -0.03416 0.00003 0.00000 0.03649 0.03332 -0.00084 D23 -0.02514 -0.00008 0.00000 -0.04743 -0.04676 -0.07190 D24 3.11546 -0.00004 0.00000 -0.06235 -0.06104 3.05442 D25 -0.01091 -0.00003 0.00000 -0.01318 -0.01388 -0.02479 D26 3.13812 0.00002 0.00000 -0.00248 -0.00257 3.13555 D27 3.12125 -0.00010 0.00000 -0.04582 -0.04676 3.07449 D28 -0.01290 -0.00005 0.00000 -0.03512 -0.03545 -0.04836 D29 -0.00594 -0.00002 0.00000 -0.01915 -0.01873 -0.02467 D30 -3.14035 0.00003 0.00000 0.00593 0.00631 -3.13404 D31 3.12835 -0.00006 0.00000 -0.02967 -0.02986 3.09849 D32 -0.00605 -0.00001 0.00000 -0.00458 -0.00482 -0.01087 D33 0.00670 0.00002 0.00000 0.01727 0.01762 0.02432 D34 -3.13011 0.00003 0.00000 0.02731 0.02700 -3.10311 D35 3.14039 -0.00004 0.00000 -0.01034 -0.00995 3.13044 D36 0.00358 -0.00003 0.00000 -0.00030 -0.00056 0.00302 D37 -3.14148 -0.00003 0.00000 -0.03050 -0.03051 3.11119 D38 0.00794 0.00002 0.00000 -0.00316 -0.00316 0.00478 D39 0.00935 0.00003 0.00000 0.01700 0.01637 0.02573 D40 -3.13127 -0.00000 0.00000 0.03149 0.03018 -3.10109 D41 -3.13710 0.00002 0.00000 0.00681 0.00686 -3.13023 D42 0.00546 -0.00001 0.00000 0.02129 0.02067 0.02613 D43 -3.13936 -0.00023 0.00000 -0.10064 -0.10064 3.04319 D44 -0.00104 0.00001 0.00000 0.00649 0.00648 0.00544 D45 3.14080 0.00000 0.00000 0.00159 0.00160 -3.14079 D46 -3.14139 -0.00001 0.00000 -0.00468 -0.00469 3.13711 D47 0.00010 -0.00001 0.00000 -0.00287 -0.00288 -0.00278 D48 -0.00006 0.00000 0.00000 0.00040 0.00040 0.00034 D49 3.14144 0.00000 0.00000 0.00221 0.00221 -3.13954 D50 3.14148 0.00001 0.00000 0.00417 0.00416 -3.13755 D51 -0.00010 0.00001 0.00000 0.00330 0.00330 0.00320 D52 0.00012 0.00000 0.00000 -0.00044 -0.00044 -0.00033 D53 -3.14146 -0.00000 0.00000 -0.00131 -0.00131 3.14042 D54 -0.00004 -0.00000 0.00000 0.00016 0.00016 0.00012 D55 3.14154 0.00000 0.00000 0.00068 0.00068 -3.14097 D56 -3.14153 -0.00000 0.00000 -0.00170 -0.00170 3.13996 D57 0.00005 -0.00000 0.00000 -0.00118 -0.00118 -0.00113 D58 0.00007 -0.00000 0.00000 -0.00068 -0.00068 -0.00061 D59 3.14159 0.00000 0.00000 0.00047 0.00048 -3.14113 D60 -3.14150 -0.00000 0.00000 -0.00120 -0.00120 3.14048 D61 0.00001 -0.00000 0.00000 -0.00005 -0.00005 -0.00004 D62 -0.00001 0.00000 0.00000 0.00063 0.00063 0.00062 D63 3.14151 0.00000 0.00000 0.00093 0.00093 -3.14074 D64 -3.14152 -0.00000 0.00000 -0.00052 -0.00052 3.14114 D65 0.00000 -0.00000 0.00000 -0.00022 -0.00022 -0.00022 D66 -0.00008 -0.00000 0.00000 -0.00007 -0.00007 -0.00016 D67 3.14149 0.00000 0.00000 0.00082 0.00082 -3.14087 D68 3.14158 -0.00000 0.00000 -0.00037 -0.00037 3.14121 D69 -0.00003 0.00000 0.00000 0.00052 0.00052 0.00049 Item Value Threshold Converged? Maximum Force 0.001876 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.600546 0.001800 NO RMS Displacement 0.155691 0.001200 NO Predicted change in Energy=-1.402760D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121780 0.049240 -0.072989 2 7 0 -0.019262 0.084023 1.438469 3 6 0 1.267677 -0.023116 2.199791 4 1 0 1.192145 0.188637 3.330853 5 1 0 1.814901 -1.050888 2.060010 6 1 0 1.991530 0.796908 1.759843 7 6 0 -1.235258 -0.059092 2.157718 8 6 0 -2.522713 -0.237648 1.581872 9 6 0 -3.648410 -0.394539 2.371458 10 6 0 -3.573126 -0.414587 3.765362 11 6 0 -2.300617 -0.299388 4.350081 12 6 0 -1.174968 -0.143093 3.573770 13 1 0 -0.221110 -0.099400 4.089712 14 1 0 -2.215791 -0.349074 5.430659 15 7 0 -4.774328 -0.588281 4.455366 16 7 0 -4.635066 -0.632389 5.710514 17 6 0 -5.843564 -0.682191 6.447933 18 6 0 -7.133129 -0.691396 5.884720 19 6 0 -8.244674 -0.747540 6.714242 20 6 0 -8.090610 -0.794864 8.106406 21 6 0 -6.811825 -0.786412 8.667318 22 6 0 -5.693169 -0.730209 7.841224 23 1 0 -4.686577 -0.723000 8.249774 24 1 0 -6.687019 -0.823759 9.745990 25 1 0 -8.966119 -0.839094 8.747964 26 1 0 -9.240704 -0.755239 6.279143 27 1 0 -7.232233 -0.655761 4.805838 28 1 0 -4.622176 -0.523833 1.908235 29 1 0 -2.671882 -0.299043 0.513866 30 1 0 -0.831418 0.401104 -0.685449 31 1 0 1.025558 0.821026 -0.396518 32 1 0 0.459774 -1.035531 -0.535472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.518422 0.000000 3 C 2.546339 1.499101 0.000000 4 H 3.570890 2.249349 1.153190 0.000000 5 H 2.937112 2.244658 1.172735 1.881300 0.000000 6 H 2.722911 2.157492 1.178964 1.864694 1.880332 7 C 2.613301 1.420017 2.503547 2.707380 3.208844 8 C 3.132765 2.528103 3.846415 4.128054 4.439017 9 C 4.515151 3.777593 4.933086 4.969056 5.511403 10 C 5.347934 4.277031 5.102709 4.822913 5.687173 11 C 5.055007 3.718746 4.175260 3.671019 4.769347 12 C 3.875229 2.438596 2.805125 2.402557 3.472014 13 H 4.179444 2.665236 2.407096 1.629762 3.028261 14 H 5.992748 4.577105 4.762279 4.038854 5.300971 15 N 6.699575 5.671359 6.474013 6.121024 7.026356 16 N 7.519382 6.330029 6.894836 6.347697 7.423166 17 C 8.868074 7.720383 8.309683 7.744400 8.834132 18 C 9.416822 8.424817 9.197763 8.752536 9.737807 19 C 10.802727 9.807277 10.554140 10.068629 11.088234 20 C 11.621461 10.506212 11.093296 10.485358 11.607911 21 C 11.187768 9.957551 10.377373 9.669132 10.869538 22 C 9.851697 8.593688 8.987721 8.282227 9.481371 23 H 9.642875 8.296325 8.517351 7.719213 8.982756 24 H 11.980576 10.691023 10.993786 10.210786 11.463356 25 H 12.695994 11.589958 12.176821 11.558186 12.688735 26 H 11.342525 10.448516 11.296158 10.882448 11.837014 27 H 8.853332 7.994587 8.912923 8.594111 9.462893 28 H 5.172889 4.666582 5.918285 6.028084 6.460402 29 H 2.875804 2.835141 4.294019 4.806658 4.804899 30 H 1.186382 2.295901 3.593156 4.502292 4.080298 31 H 1.231722 2.236515 2.740806 3.784305 3.187735 32 H 1.226727 2.319336 3.026443 4.121096 2.927992 6 7 8 9 10 6 H 0.000000 7 C 3.362024 0.000000 8 C 4.634693 1.421627 0.000000 9 C 5.796770 2.445713 1.383927 0.000000 10 C 6.037816 2.859462 2.429465 1.396080 0.000000 11 C 5.131640 2.449324 2.777791 2.395945 1.405150 12 C 3.768375 1.419822 2.406869 2.761647 2.421070 13 H 3.335782 2.182366 3.406722 3.845243 3.382389 14 H 5.699975 3.428946 3.862613 3.378339 2.149387 15 N 7.413598 4.252557 3.667380 2.376531 1.396124 16 N 7.846176 4.950729 4.654411 3.489894 2.226830 17 C 9.249574 6.326980 5.907979 4.638868 3.524583 18 C 10.123689 7.005372 6.322683 4.957258 4.152340 19 C 11.476553 8.388550 7.703378 6.333247 5.534447 20 C 12.019241 9.106267 8.595435 7.265193 6.276698 21 C 11.301291 8.602440 8.300673 7.056814 5.886985 22 C 9.918160 7.254351 7.033768 5.849108 4.605090 23 H 9.435383 7.033173 7.027005 5.978318 4.630858 24 H 11.904719 9.374875 9.183561 7.987559 6.755121 25 H 13.098871 10.188521 9.655677 8.314776 7.354652 26 H 12.206405 9.030943 8.213626 6.831827 6.209395 27 H 9.821718 6.582725 5.722618 4.340303 3.811800 28 H 6.745924 3.427746 2.143865 1.086053 2.135734 29 H 4.949847 2.196296 1.080119 2.100803 3.376065 30 H 3.755682 2.908345 2.899867 4.232396 5.290750 31 H 2.362960 3.522786 4.198220 5.566441 6.324230 32 H 3.312489 3.328640 3.743660 5.073292 5.928493 11 12 13 14 15 11 C 0.000000 12 C 1.376289 0.000000 13 H 2.105264 1.085334 0.000000 14 H 1.085040 2.138638 2.416448 0.000000 15 N 2.492747 3.732398 4.593963 2.748550 0.000000 16 N 2.722374 4.096018 4.732238 2.451832 1.263620 17 C 4.135214 5.508832 6.124772 3.782400 2.263274 18 C 5.085466 6.414110 7.165788 4.950109 2.760006 19 C 6.412636 7.759424 8.466747 6.176875 4.143813 20 C 6.919501 8.294317 8.862648 6.470847 4.936648 21 C 6.263124 7.624450 8.053817 5.638329 4.683075 22 C 4.887033 6.242596 6.664472 4.248323 3.511189 23 H 4.591281 5.876453 6.134769 3.767230 3.797813 24 H 6.973616 8.303151 8.621261 6.232118 5.630678 25 H 8.003848 9.378632 9.935876 7.537345 6.005033 26 H 7.217610 8.529353 9.304666 7.087616 4.827272 27 H 4.965436 6.202522 7.069528 5.064500 2.483684 28 H 3.376777 3.847364 4.930352 4.269508 2.552485 29 H 3.854139 3.409998 4.339679 4.938155 4.476534 30 H 5.292051 4.307566 4.839953 6.315539 6.553885 31 H 5.903302 4.640585 4.746328 6.769894 7.691918 32 H 5.659532 4.511618 4.767838 6.574541 7.245986 16 17 18 19 20 16 N 0.000000 17 C 1.416593 0.000000 18 C 2.504825 1.407221 0.000000 19 C 3.748333 2.416717 1.388088 0.000000 20 C 4.208026 2.795075 2.421438 1.401462 0.000000 21 C 3.674873 2.423646 2.802698 2.422617 1.396419 22 C 2.380982 1.402207 2.429588 2.789366 2.412929 23 H 2.541399 2.141709 3.402954 3.875373 3.407809 24 H 4.531247 3.407145 3.889207 3.409339 2.158504 25 H 5.294039 3.881380 3.402915 2.159836 1.086310 26 H 4.642234 3.402115 2.145115 1.086944 2.159438 27 H 2.750321 2.150716 1.084011 2.162282 3.413196 28 H 3.803850 4.703798 4.705889 6.022477 7.107799 29 H 5.565102 6.739400 6.993050 8.348761 9.341044 30 H 7.512935 8.785231 9.169092 10.537133 11.463984 31 H 8.452865 9.812799 10.406996 11.788151 12.570415 32 H 8.070456 9.414078 9.949346 11.331756 12.159319 21 22 23 24 25 21 C 0.000000 22 C 1.391754 0.000000 23 H 2.166804 1.086367 0.000000 24 H 1.086510 2.150493 2.500116 0.000000 25 H 2.156447 3.397975 4.310006 2.488089 0.000000 26 H 3.406436 3.876303 4.962308 4.306394 2.485459 27 H 3.886495 3.404090 4.283175 4.972985 4.310491 28 H 7.109761 6.032410 6.344993 8.110729 8.108706 29 H 9.157261 7.937522 8.005187 10.081109 10.378316 30 H 11.164664 9.880317 9.796126 12.025110 12.518017 31 H 12.089730 10.742813 10.477160 12.847554 13.645922 32 H 11.731562 10.398124 10.186421 12.523177 13.231335 26 27 28 29 30 26 H 0.000000 27 H 2.492886 0.000000 28 H 6.363111 3.902038 0.000000 29 H 8.751912 6.272565 2.407996 0.000000 30 H 10.979926 8.499508 4.685356 2.305618 0.000000 31 H 12.346871 9.870995 6.246394 3.969184 1.925662 32 H 11.858196 9.372342 5.662134 3.383902 1.937418 31 32 31 H 0.000000 32 H 1.945823 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.726815 -0.892516 -0.016062 2 7 0 4.642999 0.165774 -0.120795 3 6 0 5.115725 1.578643 0.045436 4 1 0 4.342065 2.392869 -0.215968 5 1 0 5.539674 1.812184 1.113628 6 1 0 6.013834 1.726400 -0.703914 7 6 0 3.244531 -0.078944 -0.091624 8 6 0 2.628641 -1.355406 0.019491 9 6 0 1.251884 -1.488220 0.065888 10 6 0 0.403776 -0.379692 0.035584 11 6 0 0.997595 0.892861 -0.013775 12 6 0 2.365665 1.035728 -0.060111 13 1 0 2.757089 2.048018 -0.057683 14 1 0 0.357478 1.768879 -0.001387 15 7 0 -0.966942 -0.637503 0.097432 16 7 0 -1.678551 0.406688 0.101101 17 6 0 -3.075753 0.182058 0.037060 18 6 0 -3.688066 -1.083620 -0.021280 19 6 0 -5.072042 -1.175362 -0.075907 20 6 0 -5.861509 -0.017420 -0.073459 21 6 0 -5.255928 1.239499 -0.015029 22 6 0 -3.868784 1.338465 0.039898 23 1 0 -3.370688 2.302782 0.086650 24 1 0 -5.863559 2.140210 -0.012076 25 1 0 -6.943941 -0.098665 -0.116007 26 1 0 -5.544969 -2.153017 -0.120376 27 1 0 -3.060970 -1.967831 -0.020725 28 1 0 0.804453 -2.474634 0.145295 29 1 0 3.203114 -2.265310 0.112836 30 1 0 5.429670 -1.971823 -0.408877 31 1 0 6.681922 -0.540140 -0.709418 32 1 0 6.196982 -1.041067 1.107208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130926 0.1561175 0.1452718 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1044.8237097522 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.00D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000046 0.000079 -0.001647 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.683901105 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0109 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 0.022128054 0.004740538 -0.025612804 2 7 0.002265494 -0.003942137 -0.006674661 3 6 0.033876079 0.012000066 -0.014406249 4 1 0.001385216 -0.005603542 -0.043147870 5 1 -0.021666059 0.031073993 0.003972093 6 1 -0.023661667 -0.029857823 0.015731189 7 6 0.012274960 -0.012529590 -0.008879499 8 6 0.009952382 0.002890769 -0.005073483 9 6 -0.002033306 0.000807108 -0.000784774 10 6 0.003580967 -0.003790983 -0.004445072 11 6 -0.002843636 0.000291748 0.003690527 12 6 0.000338929 0.002402212 0.004233354 13 1 -0.008179536 0.000109223 0.000038813 14 1 -0.000235307 -0.000052520 -0.000515802 15 7 -0.002072161 0.003301064 0.002894714 16 7 -0.004122602 0.003642349 0.006381628 17 6 0.000637834 -0.004398833 -0.000990705 18 6 0.002065365 0.000115529 -0.000316839 19 6 -0.000875397 0.000053125 0.001461218 20 6 -0.000148371 -0.000124394 -0.000094494 21 6 -0.001490539 0.000191313 0.000415925 22 6 0.000852665 -0.000017808 -0.000862731 23 1 -0.000194991 -0.000034269 -0.000345439 24 1 -0.000221220 0.000008595 0.000180702 25 1 -0.000319238 0.000034842 0.000187270 26 1 -0.000244891 0.000018980 0.000150868 27 1 0.000126509 0.000105499 -0.000280568 28 1 -0.000053019 -0.000099428 -0.000195104 29 1 0.004816296 0.002629015 -0.004753174 30 1 0.035171432 -0.014234883 0.033649200 31 1 -0.043869435 -0.036804263 0.018051163 32 1 -0.017240806 0.047074504 0.026340605 ------------------------------------------------------------------- Cartesian Forces: Max 0.047074504 RMS 0.013702879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059991828 RMS 0.013185339 Search for a local minimum. Step number 4 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00997 0.01268 0.01466 0.01663 Eigenvalues --- 0.01802 0.01835 0.01934 0.01977 0.02003 Eigenvalues --- 0.02032 0.02045 0.02100 0.02101 0.02111 Eigenvalues --- 0.02116 0.02133 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02186 0.02197 0.02841 0.05746 Eigenvalues --- 0.06496 0.07283 0.07639 0.12902 0.14067 Eigenvalues --- 0.15587 0.15921 0.15996 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16442 0.21989 Eigenvalues --- 0.22000 0.22000 0.22419 0.22927 0.23478 Eigenvalues --- 0.23960 0.24229 0.24689 0.24984 0.24990 Eigenvalues --- 0.24999 0.25000 0.31247 0.31422 0.32240 Eigenvalues --- 0.32388 0.32886 0.34738 0.35132 0.35181 Eigenvalues --- 0.35186 0.35241 0.35278 0.35435 0.35483 Eigenvalues --- 0.35680 0.35900 0.37842 0.39843 0.40560 Eigenvalues --- 0.41375 0.41964 0.42898 0.43621 0.43996 Eigenvalues --- 0.44725 0.45283 0.45401 0.46239 0.46442 Eigenvalues --- 0.46571 0.47111 0.48448 0.50387 0.77540 RFO step: Lambda=-1.99854686D-03 EMin= 3.50613748D-04 Quartic linear search produced a step of -0.98312. Iteration 1 RMS(Cart)= 0.20687244 RMS(Int)= 0.02099343 Iteration 2 RMS(Cart)= 0.03428363 RMS(Int)= 0.00173204 Iteration 3 RMS(Cart)= 0.00105489 RMS(Int)= 0.00150197 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00150197 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86940 -0.05256 -0.12405 0.00128 -0.12277 2.74663 R2 2.24194 -0.04985 -0.18729 0.02584 -0.16145 2.08049 R3 2.32762 -0.05999 -0.25454 0.00988 -0.24466 2.08296 R4 2.31818 -0.05631 -0.23620 0.01690 -0.21929 2.09889 R5 2.83289 -0.02841 -0.08671 0.00123 -0.08548 2.74741 R6 2.68344 -0.01350 -0.06271 0.00002 -0.06269 2.62076 R7 2.17921 -0.04344 -0.12520 0.01298 -0.11221 2.06700 R8 2.21615 -0.03782 -0.13459 0.01124 -0.12335 2.09280 R9 2.22792 -0.04117 -0.15388 0.00270 -0.15118 2.07674 R10 2.68649 -0.00893 -0.00716 0.00014 -0.00637 2.68012 R11 2.68307 0.00746 0.00652 -0.00044 0.00672 2.68980 R12 2.61524 0.00356 0.00410 0.00107 0.00519 2.62043 R13 2.04113 0.00389 0.00419 0.00020 0.00439 2.04551 R14 2.63821 0.00363 0.01002 -0.00011 0.00929 2.64750 R15 2.05234 0.00014 0.00038 0.00004 0.00042 2.05277 R16 2.65535 0.00153 0.00372 0.00100 0.00405 2.65940 R17 2.63829 0.00915 0.01245 0.00147 0.01391 2.65221 R18 2.60081 0.00633 0.01049 0.00002 0.01048 2.61129 R19 2.05043 -0.00053 -0.00072 -0.00002 -0.00075 2.04968 R20 2.05098 -0.00717 -0.00483 0.00022 -0.00461 2.04638 R21 2.38790 0.00543 0.00488 -0.00052 0.00436 2.39226 R22 2.67697 -0.00028 0.00109 0.00041 0.00150 2.67847 R23 2.65926 -0.00068 -0.00151 -0.00013 -0.00164 2.65763 R24 2.64979 -0.00011 -0.00042 -0.00011 -0.00052 2.64926 R25 2.62311 0.00200 0.00392 0.00011 0.00402 2.62713 R26 2.04848 0.00027 0.00049 0.00001 0.00050 2.04898 R27 2.64838 -0.00057 -0.00136 -0.00002 -0.00138 2.64700 R28 2.05403 0.00016 0.00055 0.00002 0.00057 2.05460 R29 2.63885 -0.00032 -0.00068 -0.00002 -0.00069 2.63816 R30 2.05283 0.00037 0.00096 0.00005 0.00101 2.05384 R31 2.63003 0.00201 0.00384 0.00014 0.00398 2.63402 R32 2.05321 0.00015 0.00050 0.00002 0.00052 2.05372 R33 2.05294 -0.00031 -0.00069 -0.00003 -0.00072 2.05222 A1 2.01800 -0.01238 -0.06232 -0.03970 -0.10300 1.91501 A2 1.89153 0.00076 0.01626 -0.02064 -0.00526 1.88627 A3 2.00548 -0.00550 -0.05191 0.02055 -0.03180 1.97368 A4 1.84221 0.00630 0.03066 0.00721 0.03640 1.87861 A5 1.86399 0.00828 0.02690 0.01005 0.03642 1.90040 A6 1.82646 0.00514 0.05324 0.02816 0.08109 1.90755 A7 2.00881 -0.02035 -0.04626 0.02251 -0.02522 1.98360 A8 2.19127 -0.03175 -0.04372 -0.03557 -0.07940 2.11186 A9 2.06088 0.05186 0.09442 -0.01375 0.07681 2.13768 A10 2.01391 -0.00216 -0.05575 -0.02744 -0.08353 1.93038 A11 1.98525 -0.00587 -0.03731 0.01369 -0.02432 1.96093 A12 1.86279 0.00432 0.04778 -0.00461 0.04296 1.90575 A13 1.88430 0.00343 0.00399 -0.00247 0.00073 1.88503 A14 1.85303 -0.00043 0.02259 0.00523 0.02800 1.88103 A15 1.85313 0.00133 0.02708 0.01912 0.04565 1.89878 A16 2.19321 -0.04138 -0.06701 -0.00528 -0.07818 2.11503 A17 2.06549 0.04130 0.05844 0.00833 0.05945 2.12494 A18 2.02085 0.00032 0.01212 0.00677 0.01504 2.03588 A19 2.11738 0.00278 -0.00143 -0.00216 -0.00267 2.11472 A20 2.13262 -0.00727 -0.02198 -0.00624 -0.02916 2.10346 A21 2.03238 0.00456 0.02416 0.00931 0.03256 2.06493 A22 2.12635 0.00019 -0.00270 -0.00163 -0.00441 2.12194 A23 2.09377 -0.00025 0.00327 0.00218 0.00548 2.09925 A24 2.06292 0.00007 -0.00045 -0.00049 -0.00093 2.06199 A25 2.05233 -0.00162 0.00285 0.00374 0.00557 2.05790 A26 2.03627 0.00002 -0.00149 -0.00152 -0.00286 2.03342 A27 2.19408 0.00162 -0.00089 -0.00156 -0.00229 2.19179 A28 2.11212 0.00029 0.00047 -0.00030 -0.00000 2.11212 A29 2.07311 -0.00035 -0.00183 -0.00099 -0.00281 2.07031 A30 2.09786 0.00006 0.00144 0.00142 0.00288 2.10074 A31 2.13477 -0.00188 -0.00909 -0.00312 -0.01120 2.12357 A32 2.10488 0.00491 0.00038 -0.00160 -0.00201 2.10287 A33 2.04344 -0.00303 0.00880 0.00507 0.01299 2.05643 A34 1.98279 0.01399 0.02900 0.00162 0.03062 2.01341 A35 2.00896 -0.00269 -0.00959 -0.00063 -0.01022 1.99874 A36 2.18177 -0.00072 -0.00113 -0.00021 -0.00135 2.18041 A37 2.01192 0.00133 0.00402 0.00029 0.00431 2.01622 A38 2.08949 -0.00061 -0.00288 -0.00006 -0.00295 2.08654 A39 2.08853 0.00040 0.00178 0.00007 0.00186 2.09039 A40 2.07362 -0.00036 -0.00167 -0.00016 -0.00183 2.07179 A41 2.12104 -0.00004 -0.00011 0.00009 -0.00003 2.12101 A42 2.10246 0.00024 0.00101 0.00004 0.00105 2.10351 A43 2.08848 0.00012 0.00034 0.00011 0.00045 2.08893 A44 2.09224 -0.00036 -0.00135 -0.00014 -0.00150 2.09075 A45 2.09379 -0.00050 -0.00236 -0.00013 -0.00250 2.09130 A46 2.09375 0.00021 0.00104 0.00004 0.00108 2.09483 A47 2.09564 0.00029 0.00132 0.00010 0.00142 2.09706 A48 2.09196 0.00023 0.00111 0.00007 0.00117 2.09313 A49 2.09875 -0.00036 -0.00143 -0.00016 -0.00158 2.09716 A50 2.09248 0.00013 0.00032 0.00009 0.00041 2.09289 A51 2.10014 0.00023 0.00134 0.00002 0.00137 2.10150 A52 2.06330 -0.00037 -0.00172 -0.00015 -0.00187 2.06143 A53 2.11975 0.00014 0.00038 0.00013 0.00050 2.12026 D1 -2.88446 0.00140 -0.02486 0.19794 0.17603 -2.70843 D2 0.48767 -0.00440 -0.05997 0.33590 0.27216 0.75983 D3 -0.82137 0.00214 -0.01417 0.16706 0.15674 -0.66463 D4 2.55076 -0.00365 -0.04929 0.30502 0.25287 2.80363 D5 1.21400 0.00579 0.03141 0.20073 0.23542 1.44942 D6 -1.69705 -0.00000 -0.00370 0.33869 0.33155 -1.36551 D7 2.96047 0.00206 0.02476 -0.14472 -0.11777 2.84269 D8 -1.13108 -0.00027 -0.04413 -0.16007 -0.20155 -1.33263 D9 0.90654 0.00087 -0.00187 -0.13193 -0.13095 0.77559 D10 -0.39343 -0.00348 0.04065 -0.27531 -0.23760 -0.63103 D11 1.79821 -0.00581 -0.02823 -0.29066 -0.32138 1.47684 D12 -2.44735 -0.00467 0.01402 -0.26252 -0.25077 -2.69812 D13 -0.01807 -0.00399 -0.06096 -0.05806 -0.11891 -0.13699 D14 3.02781 -0.00042 0.04145 0.07118 0.11098 3.13879 D15 -2.92293 -0.00096 -0.08083 0.07944 0.00025 -2.92268 D16 0.12296 0.00260 0.02157 0.20867 0.23015 0.35310 D17 3.11903 0.00435 0.05543 0.08308 0.13341 -3.03074 D18 0.02220 0.00255 0.02097 0.05741 0.07483 0.09704 D19 0.07098 -0.00121 -0.04443 -0.04332 -0.08776 -0.01678 D20 -3.02585 -0.00300 -0.07889 -0.06900 -0.14634 3.11100 D21 -3.12716 0.00030 -0.04680 -0.07139 -0.12342 3.03261 D22 -0.00084 0.00025 -0.03276 -0.04338 -0.08056 -0.08140 D23 -0.07190 0.00093 0.04597 0.04452 0.09132 0.01943 D24 3.05442 0.00088 0.06001 0.07252 0.13419 -3.09458 D25 -0.02479 0.00069 0.01364 0.01143 0.02400 -0.00079 D26 3.13555 -0.00008 0.00252 0.00781 0.01016 -3.13748 D27 3.07449 0.00209 0.04597 0.03533 0.07983 -3.12887 D28 -0.04836 0.00132 0.03486 0.03171 0.06599 0.01763 D29 -0.02467 0.00020 0.01841 0.02191 0.04087 0.01620 D30 -3.13404 -0.00061 -0.00621 0.00109 -0.00462 -3.13866 D31 3.09849 0.00095 0.02936 0.02550 0.05449 -3.13020 D32 -0.01087 0.00014 0.00474 0.00468 0.00900 -0.00187 D33 0.02432 -0.00069 -0.01732 -0.02103 -0.03787 -0.01356 D34 -3.10311 -0.00056 -0.02655 -0.03176 -0.05873 3.12135 D35 3.13044 0.00016 0.00978 0.00189 0.01219 -3.14056 D36 0.00302 0.00029 0.00055 -0.00884 -0.00866 -0.00565 D37 3.11119 0.00053 0.02999 0.03580 0.06573 -3.10626 D38 0.00478 -0.00028 0.00310 0.01297 0.01614 0.02092 D39 0.02573 -0.00004 -0.01610 -0.01326 -0.03018 -0.00446 D40 -3.10109 -0.00006 -0.02967 -0.04028 -0.07183 3.11026 D41 -3.13023 -0.00018 -0.00675 -0.00240 -0.00902 -3.13925 D42 0.02613 -0.00019 -0.02032 -0.02942 -0.05067 -0.02454 D43 3.04319 0.00832 0.09894 0.04891 0.14785 -3.09214 D44 0.00544 -0.00041 -0.00637 -0.00670 -0.01308 -0.00763 D45 -3.14079 -0.00009 -0.00157 -0.00254 -0.00411 3.13829 D46 3.13711 0.00032 0.00461 0.00386 0.00846 -3.13762 D47 -0.00278 0.00019 0.00283 0.00263 0.00545 0.00267 D48 0.00034 -0.00002 -0.00039 -0.00047 -0.00086 -0.00052 D49 -3.13954 -0.00014 -0.00217 -0.00170 -0.00387 3.13978 D50 -3.13755 -0.00030 -0.00409 -0.00312 -0.00721 3.13842 D51 0.00320 -0.00023 -0.00324 -0.00266 -0.00591 -0.00271 D52 -0.00033 -0.00001 0.00044 0.00080 0.00124 0.00091 D53 3.14042 0.00007 0.00128 0.00126 0.00254 -3.14022 D54 0.00012 0.00000 -0.00016 -0.00028 -0.00044 -0.00032 D55 -3.14097 -0.00005 -0.00067 -0.00053 -0.00120 3.14102 D56 3.13996 0.00013 0.00167 0.00098 0.00265 -3.14057 D57 -0.00113 0.00008 0.00116 0.00074 0.00189 0.00077 D58 -0.00061 0.00003 0.00067 0.00071 0.00138 0.00077 D59 -3.14113 -0.00005 -0.00047 -0.00017 -0.00064 3.14142 D60 3.14048 0.00008 0.00118 0.00095 0.00214 -3.14057 D61 -0.00004 0.00001 0.00005 0.00007 0.00012 0.00008 D62 0.00062 -0.00005 -0.00062 -0.00037 -0.00100 -0.00037 D63 -3.14074 -0.00005 -0.00092 -0.00078 -0.00170 3.14075 D64 3.14114 0.00003 0.00051 0.00051 0.00102 -3.14102 D65 -0.00022 0.00002 0.00022 0.00010 0.00032 0.00010 D66 -0.00016 0.00004 0.00007 -0.00038 -0.00031 -0.00047 D67 -3.14087 -0.00004 -0.00080 -0.00085 -0.00166 3.14065 D68 3.14121 0.00004 0.00036 0.00002 0.00039 -3.14159 D69 0.00049 -0.00004 -0.00051 -0.00045 -0.00096 -0.00047 Item Value Threshold Converged? Maximum Force 0.059992 0.000450 NO RMS Force 0.013185 0.000300 NO Maximum Displacement 1.061753 0.001800 NO RMS Displacement 0.209185 0.001200 NO Predicted change in Energy=-1.579948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063078 0.072801 0.016885 2 7 0 0.012558 0.069536 1.468368 3 6 0 1.360315 -0.114018 1.981777 4 1 0 1.416685 0.187750 3.031623 5 1 0 1.698996 -1.165928 1.909313 6 1 0 2.053366 0.521048 1.412481 7 6 0 -1.116206 -0.155861 2.241947 8 6 0 -2.405831 -0.226707 1.656027 9 6 0 -3.545858 -0.321523 2.439738 10 6 0 -3.474051 -0.352307 3.838554 11 6 0 -2.202470 -0.263680 4.434961 12 6 0 -1.059758 -0.165891 3.664172 13 1 0 -0.110764 -0.070592 4.177000 14 1 0 -2.134976 -0.267185 5.517498 15 7 0 -4.693305 -0.453589 4.526258 16 7 0 -4.606321 -0.439340 5.789114 17 6 0 -5.840625 -0.605958 6.465663 18 6 0 -7.088081 -0.767981 5.836825 19 6 0 -8.235234 -0.918685 6.607559 20 6 0 -8.158704 -0.910859 8.006175 21 6 0 -6.921704 -0.749651 8.632914 22 6 0 -5.767975 -0.597616 7.865684 23 1 0 -4.793074 -0.469646 8.326726 24 1 0 -6.856119 -0.741966 9.717689 25 1 0 -9.060701 -1.029176 8.600846 26 1 0 -9.199001 -1.043312 6.119992 27 1 0 -7.128649 -0.770655 4.753312 28 1 0 -4.526333 -0.378795 1.975640 29 1 0 -2.523430 -0.194981 0.580462 30 1 0 -0.953435 0.633275 -0.307480 31 1 0 0.823459 0.600904 -0.370577 32 1 0 -0.102082 -0.947843 -0.419441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453456 0.000000 3 C 2.433464 1.453867 0.000000 4 H 3.360291 2.104593 1.093809 0.000000 5 H 2.867165 2.136557 1.107462 1.780933 0.000000 6 H 2.574480 2.090905 1.098966 1.771461 1.793964 7 C 2.472300 1.386844 2.490501 2.675294 3.009360 8 C 2.874888 2.443682 3.781887 4.083585 4.218518 9 C 4.260923 3.709287 4.931868 5.023596 5.338807 10 C 5.140098 4.237001 5.184159 4.986191 5.580714 11 C 4.920327 3.717264 4.328273 3.907868 4.734384 12 C 3.788541 2.454962 2.947863 2.580301 3.419112 13 H 4.162859 2.715056 2.642908 1.926585 3.101193 14 H 5.887707 4.595730 4.974118 4.358995 5.340982 15 N 6.484639 5.636444 6.575410 6.322755 6.943871 16 N 7.363557 6.345222 7.085365 6.653841 7.438939 17 C 8.684901 7.725865 8.497104 8.067909 8.827218 18 C 9.161293 8.378778 9.309375 9.006311 9.633091 19 C 10.545339 9.768006 10.682692 10.352346 10.991978 20 C 11.416458 10.510643 11.293363 10.846252 11.593578 21 C 11.043240 10.004288 10.641123 10.088703 10.940593 22 C 9.726199 8.647850 9.255633 8.695072 9.568542 23 H 9.577086 8.391775 8.845849 8.187270 9.155052 24 H 11.870757 10.765155 11.302586 10.677413 11.590534 25 H 12.484228 11.593249 12.379304 11.927815 12.671480 26 H 11.043492 10.379251 11.379261 11.124133 11.683801 27 H 8.547950 7.905290 8.954054 8.769577 9.282881 28 H 4.895029 4.589102 5.892603 6.062634 6.275245 29 H 2.538240 2.699923 4.129615 4.656091 4.531828 30 H 1.100945 2.098710 3.339549 4.118929 3.897011 31 H 1.102255 2.078854 2.516525 3.478157 3.014326 32 H 1.110683 2.147563 2.932528 3.937775 2.952040 6 7 8 9 10 6 H 0.000000 7 C 3.345506 0.000000 8 C 4.528012 1.418257 0.000000 9 C 5.754693 2.443312 1.386671 0.000000 10 C 6.099256 2.854326 2.433166 1.400996 0.000000 11 C 5.278573 2.449674 2.786611 2.406024 1.407294 12 C 3.903017 1.423380 2.418317 2.775635 2.427750 13 H 3.560346 2.182342 3.412772 3.857579 3.391992 14 H 5.917321 3.432131 3.871171 3.386170 2.149238 15 N 7.494205 4.254687 3.677261 2.384878 1.403487 16 N 8.026749 4.984341 4.687194 3.515222 2.257054 17 C 9.440333 6.353148 5.922351 4.642728 3.544956 18 C 10.237308 6.997223 6.300438 4.928171 4.150552 19 C 11.615376 8.385763 7.679743 6.302188 5.536879 20 C 12.239834 9.131983 8.595813 7.253336 6.294999 21 C 11.588841 8.654528 8.327277 7.066474 5.918622 22 C 10.201403 7.311670 7.071169 5.869831 4.641125 23 H 9.780696 7.116344 7.089159 6.019478 4.679453 24 H 12.245433 9.443349 9.222850 8.006446 6.793707 25 H 13.326600 10.213387 9.652034 8.299007 7.372125 26 H 12.297303 9.008794 8.169516 6.784046 6.201411 27 H 9.855915 6.544799 5.673981 4.288442 3.790499 28 H 6.664781 3.427766 2.149840 1.086277 2.139731 29 H 4.706593 2.177692 1.082440 2.125625 3.397587 30 H 3.465792 2.673726 2.589282 3.896088 4.951209 31 H 2.167566 3.340700 3.901330 5.276332 6.090484 32 H 3.187402 2.956124 3.183530 4.519599 5.464006 11 12 13 14 15 11 C 0.000000 12 C 1.381835 0.000000 13 H 2.116379 1.082896 0.000000 14 H 1.084645 2.145035 2.435779 0.000000 15 N 2.499733 3.745481 4.611763 2.749973 0.000000 16 N 2.764613 4.143460 4.790086 2.492179 1.265928 17 C 4.180559 5.558660 6.193214 3.840002 2.258506 18 C 5.107714 6.436118 7.205854 4.988589 2.747977 19 C 6.445421 7.792155 8.522552 6.231038 4.134415 20 C 6.974893 8.354819 8.951981 6.549285 4.932332 21 C 6.334836 7.706594 8.167325 5.731610 4.681670 22 C 4.959254 6.325061 6.774082 4.338415 3.511043 23 H 4.679689 5.980746 6.269250 3.872756 3.801811 24 H 7.056375 8.400877 8.754987 6.336893 5.631330 25 H 8.060764 9.440927 10.029490 7.619273 6.000642 26 H 7.238688 8.546824 9.344381 7.132028 4.815502 27 H 4.962420 6.195434 7.076223 5.076833 2.466370 28 H 3.385536 3.861814 4.943503 4.275021 2.557172 29 H 3.868450 3.413569 4.332611 4.952822 4.510493 30 H 4.985515 4.052652 4.616935 6.011426 6.207490 31 H 5.744297 4.518150 4.690857 6.646454 7.451553 32 H 5.333379 4.266672 4.679414 6.312147 6.766355 16 17 18 19 20 16 N 0.000000 17 C 1.417387 0.000000 18 C 2.503880 1.406356 0.000000 19 C 3.750818 2.419108 1.390217 0.000000 20 C 4.213919 2.799934 2.423371 1.400730 0.000000 21 C 3.680284 2.426182 2.801095 2.419917 1.396052 22 C 2.384666 1.401930 2.426515 2.788069 2.415253 23 H 2.544655 2.139977 3.399363 3.873711 3.409529 24 H 4.537276 3.409605 3.887878 3.406772 2.157437 25 H 5.300494 3.886774 3.405769 2.160277 1.086844 26 H 4.644026 3.404330 2.147551 1.087245 2.158112 27 H 2.746779 2.149018 1.084275 2.164411 3.414936 28 H 3.814794 4.683938 4.650029 5.958364 7.060068 29 H 5.614998 6.768181 6.985250 8.335128 9.349332 30 H 7.187666 8.443683 8.794878 10.161247 11.109325 31 H 8.276860 9.622926 10.148801 11.535313 12.374759 32 H 7.687191 8.969527 9.379627 10.748383 11.657681 21 22 23 24 25 21 C 0.000000 22 C 1.393861 0.000000 23 H 2.168691 1.085987 0.000000 24 H 1.086783 2.152863 2.503016 0.000000 25 H 2.157422 3.401287 4.312870 2.487973 0.000000 26 H 3.403983 3.875310 4.960944 4.303875 2.484747 27 H 3.885175 3.401211 4.279580 4.971935 4.313140 28 H 7.084818 6.023469 6.357334 8.093153 8.054616 29 H 9.192087 7.985214 8.076592 10.127207 10.380672 30 H 10.838052 9.565328 9.513610 11.714819 12.159349 31 H 11.953008 10.616942 10.408391 12.749602 13.447684 32 H 11.335416 10.043321 9.936273 12.182808 12.713341 26 27 28 29 30 26 H 0.000000 27 H 2.495699 0.000000 28 H 6.281008 3.826364 0.000000 29 H 8.716037 6.241163 2.447841 0.000000 30 H 10.588328 8.106534 4.359188 1.984775 0.000000 31 H 12.053242 9.558840 5.923244 3.569254 1.778309 32 H 11.203894 8.727050 5.063025 2.725717 1.799242 31 32 31 H 0.000000 32 H 1.804891 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.512067 -1.018480 -0.064977 2 7 0 4.638875 0.143017 -0.096538 3 6 0 5.324112 1.395501 0.178166 4 1 0 4.717668 2.245515 -0.147594 5 1 0 5.546591 1.526476 1.255115 6 1 0 6.268008 1.421742 -0.384060 7 6 0 3.263526 0.005995 0.017378 8 6 0 2.649201 -1.272225 0.002801 9 6 0 1.269001 -1.404899 -0.014578 10 6 0 0.424497 -0.287047 -0.017540 11 6 0 1.019719 0.988163 -0.022398 12 6 0 2.393916 1.132555 -0.008133 13 1 0 2.797000 2.137041 -0.042713 14 1 0 0.376857 1.861499 -0.043997 15 7 0 -0.955130 -0.544331 -0.032022 16 7 0 -1.697340 0.480299 -0.074843 17 6 0 -3.086428 0.202911 -0.025091 18 6 0 -3.648198 -1.083837 0.055717 19 6 0 -5.029901 -1.232658 0.093833 20 6 0 -5.867642 -0.110808 0.052775 21 6 0 -5.312573 1.167604 -0.027986 22 6 0 -3.927992 1.323366 -0.067009 23 1 0 -3.469364 2.305699 -0.130650 24 1 0 -5.957449 2.041758 -0.060950 25 1 0 -6.946771 -0.236523 0.082885 26 1 0 -5.462760 -2.228097 0.155766 27 1 0 -2.984640 -1.940838 0.085623 28 1 0 0.813624 -2.391093 -0.021741 29 1 0 3.251558 -2.171518 -0.007867 30 1 0 5.084347 -1.821770 -0.684542 31 1 0 6.478681 -0.731854 -0.510475 32 1 0 5.681991 -1.407780 0.961272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0899844 0.1559479 0.1454877 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1050.5265935874 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.09D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002497 0.000311 0.000115 Ang= -0.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003603 0.000112 0.001761 Ang= -0.46 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.729543543 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003856002 0.002623324 -0.002042574 2 7 0.003790179 -0.001286055 -0.002777499 3 6 -0.000255279 -0.002283258 0.005218409 4 1 0.001758320 -0.000046044 -0.002792200 5 1 -0.000024249 0.003381870 -0.000115167 6 1 -0.001753065 -0.002428042 0.001642629 7 6 -0.003326006 0.010340722 0.001251884 8 6 0.001304983 -0.001900524 -0.000254934 9 6 -0.000279151 -0.001416238 -0.000033659 10 6 -0.000026487 0.002564394 -0.000100130 11 6 0.000334525 -0.000678990 0.000308980 12 6 0.000622467 -0.002209693 -0.000594007 13 1 0.000511750 -0.001318954 -0.000052851 14 1 0.000043975 0.000071026 0.000006790 15 7 -0.000290095 -0.001485070 -0.000009157 16 7 0.000473010 -0.002641366 -0.000178454 17 6 -0.000406684 0.002388276 0.000119849 18 6 -0.000021458 -0.000046291 -0.000060343 19 6 -0.000009689 -0.000093725 -0.000042617 20 6 0.000064467 0.000085308 -0.000029115 21 6 0.000016380 -0.000126138 0.000047615 22 6 0.000076410 0.000029925 0.000002325 23 1 -0.000009744 0.000019590 0.000030390 24 1 0.000021501 -0.000010229 -0.000018199 25 1 0.000024581 -0.000024140 -0.000008343 26 1 0.000027125 -0.000014327 -0.000010521 27 1 -0.000016130 -0.000059235 0.000008231 28 1 0.000034407 0.000086452 -0.000033576 29 1 -0.000092627 -0.001666447 -0.000059634 30 1 0.005470595 -0.002932883 -0.000781443 31 1 -0.004610088 -0.004346020 0.000141305 32 1 0.000402079 0.005422780 0.001216019 ------------------------------------------------------------------- Cartesian Forces: Max 0.010340722 RMS 0.002007030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005839670 RMS 0.001340423 Search for a local minimum. Step number 5 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -8.12D-04 DEPred=-1.58D-03 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 9.11D-01 DXNew= 9.3371D-01 2.7340D+00 Trust test= 5.14D-01 RLast= 9.11D-01 DXMaxT set to 9.34D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.01010 0.01341 0.01466 0.01665 Eigenvalues --- 0.01819 0.01868 0.01934 0.01976 0.02020 Eigenvalues --- 0.02033 0.02045 0.02099 0.02100 0.02112 Eigenvalues --- 0.02116 0.02133 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02186 0.02198 0.02871 0.06244 Eigenvalues --- 0.07209 0.07536 0.07749 0.12471 0.14700 Eigenvalues --- 0.15568 0.15988 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16097 0.16348 0.22000 Eigenvalues --- 0.22000 0.22000 0.22724 0.22923 0.23478 Eigenvalues --- 0.23924 0.24076 0.24984 0.24997 0.24999 Eigenvalues --- 0.25000 0.29739 0.31237 0.31599 0.32222 Eigenvalues --- 0.32297 0.33166 0.34889 0.35132 0.35181 Eigenvalues --- 0.35186 0.35241 0.35278 0.35435 0.35483 Eigenvalues --- 0.35688 0.35865 0.37839 0.39879 0.40605 Eigenvalues --- 0.41391 0.41949 0.42898 0.43654 0.44002 Eigenvalues --- 0.44740 0.45284 0.45401 0.46242 0.46434 Eigenvalues --- 0.46668 0.47119 0.48444 0.50974 0.77538 RFO step: Lambda=-8.72412919D-04 EMin= 1.90415652D-03 Quartic linear search produced a step of -0.20824. Iteration 1 RMS(Cart)= 0.02524489 RMS(Int)= 0.00045920 Iteration 2 RMS(Cart)= 0.00055965 RMS(Int)= 0.00010914 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00010914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74663 0.00160 -0.00071 0.01071 0.01000 2.75663 R2 2.08049 -0.00569 -0.00605 -0.00715 -0.01320 2.06729 R3 2.08296 -0.00584 -0.00297 -0.01201 -0.01498 2.06798 R4 2.09889 -0.00548 -0.00436 -0.00810 -0.01247 2.08642 R5 2.74741 0.00132 -0.00057 0.00775 0.00718 2.75459 R6 2.62076 0.00060 -0.00023 0.00510 0.00487 2.62562 R7 2.06700 -0.00260 -0.00315 -0.00114 -0.00429 2.06271 R8 2.09280 -0.00321 -0.00282 -0.00378 -0.00660 2.08620 R9 2.07674 -0.00336 -0.00111 -0.00694 -0.00805 2.06869 R10 2.68012 -0.00072 -0.00019 -0.00072 -0.00096 2.67915 R11 2.68980 -0.00066 -0.00002 -0.00193 -0.00201 2.68779 R12 2.62043 0.00017 -0.00021 0.00033 0.00012 2.62054 R13 2.04551 0.00002 -0.00003 -0.00032 -0.00035 2.04516 R14 2.64750 0.00016 0.00019 -0.00065 -0.00041 2.64709 R15 2.05277 -0.00002 -0.00001 -0.00009 -0.00010 2.05267 R16 2.65940 0.00039 -0.00005 0.00059 0.00059 2.65999 R17 2.65221 0.00011 -0.00026 -0.00019 -0.00045 2.65176 R18 2.61129 -0.00012 0.00004 -0.00097 -0.00093 2.61036 R19 2.04968 0.00001 0.00000 0.00005 0.00005 2.04973 R20 2.04638 0.00031 -0.00006 0.00108 0.00102 2.04739 R21 2.39226 -0.00013 0.00013 -0.00085 -0.00073 2.39153 R22 2.67847 -0.00003 -0.00008 0.00003 -0.00005 2.67842 R23 2.65763 0.00002 0.00002 0.00009 0.00011 2.65774 R24 2.64926 0.00000 0.00002 -0.00001 0.00001 2.64927 R25 2.62713 -0.00007 -0.00001 -0.00040 -0.00041 2.62672 R26 2.04898 -0.00001 -0.00000 -0.00004 -0.00004 2.04894 R27 2.64700 0.00003 -0.00000 0.00015 0.00015 2.64714 R28 2.05460 -0.00002 -0.00000 -0.00007 -0.00007 2.05452 R29 2.63816 0.00000 0.00000 0.00004 0.00005 2.63820 R30 2.05384 -0.00002 -0.00001 -0.00009 -0.00010 2.05374 R31 2.63402 -0.00006 -0.00002 -0.00036 -0.00038 2.63364 R32 2.05372 -0.00002 -0.00000 -0.00007 -0.00007 2.05365 R33 2.05222 0.00001 0.00000 0.00004 0.00004 2.05226 A1 1.91501 0.00352 0.00825 0.00534 0.01359 1.92860 A2 1.88627 0.00206 0.00454 0.00839 0.01294 1.89921 A3 1.97368 0.00007 -0.00437 0.00359 -0.00080 1.97288 A4 1.87861 -0.00183 -0.00108 -0.00462 -0.00566 1.87295 A5 1.90040 -0.00170 -0.00189 -0.01187 -0.01378 1.88662 A6 1.90755 -0.00223 -0.00561 -0.00109 -0.00671 1.90084 A7 1.98360 0.00427 -0.00455 0.02303 0.01910 2.00270 A8 2.11186 -0.00111 0.00727 -0.01552 -0.00777 2.10409 A9 2.13768 -0.00337 0.00401 -0.02061 -0.01604 2.12165 A10 1.93038 0.00248 0.00559 0.00288 0.00847 1.93885 A11 1.96093 0.00076 -0.00284 0.00594 0.00310 1.96403 A12 1.90575 -0.00040 0.00117 0.00061 0.00181 1.90755 A13 1.88503 -0.00067 0.00069 -0.00979 -0.00911 1.87592 A14 1.88103 -0.00125 -0.00105 -0.00230 -0.00332 1.87770 A15 1.89878 -0.00105 -0.00377 0.00228 -0.00148 1.89730 A16 2.11503 0.00093 0.00209 0.00100 0.00360 2.11863 A17 2.12494 -0.00132 -0.00000 -0.00603 -0.00550 2.11944 A18 2.03588 0.00078 -0.00056 0.00292 0.00264 2.03852 A19 2.11472 -0.00032 0.00025 -0.00177 -0.00161 2.11311 A20 2.10346 0.00036 0.00142 -0.00153 -0.00005 2.10340 A21 2.06493 -0.00004 -0.00166 0.00316 0.00155 2.06649 A22 2.12194 -0.00018 0.00035 -0.00103 -0.00068 2.12126 A23 2.09925 0.00004 -0.00045 0.00080 0.00035 2.09960 A24 2.06199 0.00014 0.00010 0.00025 0.00034 2.06233 A25 2.05790 0.00017 -0.00056 0.00173 0.00124 2.05914 A26 2.03342 -0.00006 0.00028 -0.00087 -0.00061 2.03281 A27 2.19179 -0.00010 0.00029 -0.00097 -0.00070 2.19108 A28 2.11212 -0.00028 0.00010 -0.00097 -0.00087 2.11125 A29 2.07031 0.00020 0.00020 0.00030 0.00050 2.07081 A30 2.10074 0.00009 -0.00029 0.00065 0.00036 2.10110 A31 2.12357 -0.00015 0.00041 -0.00127 -0.00095 2.12262 A32 2.10287 -0.00016 0.00050 -0.00198 -0.00140 2.10147 A33 2.05643 0.00032 -0.00084 0.00322 0.00245 2.05888 A34 2.01341 -0.00067 -0.00023 -0.00256 -0.00279 2.01062 A35 1.99874 0.00029 0.00010 0.00100 0.00109 1.99983 A36 2.18041 0.00001 0.00004 0.00003 0.00007 2.18048 A37 2.01622 -0.00011 -0.00004 -0.00042 -0.00046 2.01576 A38 2.08654 0.00010 0.00000 0.00039 0.00040 2.08694 A39 2.09039 -0.00006 -0.00001 -0.00023 -0.00024 2.09014 A40 2.07179 0.00006 0.00003 0.00019 0.00022 2.07201 A41 2.12101 0.00001 -0.00002 0.00004 0.00002 2.12103 A42 2.10351 -0.00003 -0.00000 -0.00011 -0.00011 2.10340 A43 2.08893 -0.00001 -0.00002 0.00000 -0.00002 2.08891 A44 2.09075 0.00004 0.00002 0.00010 0.00013 2.09088 A45 2.09130 0.00007 0.00002 0.00026 0.00028 2.09158 A46 2.09483 -0.00003 -0.00000 -0.00012 -0.00013 2.09470 A47 2.09706 -0.00004 -0.00002 -0.00014 -0.00016 2.09690 A48 2.09313 -0.00004 -0.00001 -0.00012 -0.00013 2.09300 A49 2.09716 0.00004 0.00003 0.00011 0.00014 2.09730 A50 2.09289 -0.00000 -0.00002 0.00002 -0.00000 2.09289 A51 2.10150 -0.00005 -0.00000 -0.00019 -0.00019 2.10131 A52 2.06143 0.00006 0.00003 0.00019 0.00022 2.06164 A53 2.12026 -0.00001 -0.00003 0.00000 -0.00002 2.12023 D1 -2.70843 -0.00024 -0.04192 0.05742 0.01549 -2.69294 D2 0.75983 0.00101 -0.06938 0.10223 0.03291 0.79274 D3 -0.66463 0.00068 -0.03564 0.05961 0.02391 -0.64073 D4 2.80363 0.00193 -0.06310 0.10442 0.04133 2.84496 D5 1.44942 -0.00065 -0.04237 0.06635 0.02394 1.47336 D6 -1.36551 0.00060 -0.06983 0.11116 0.04137 -1.32414 D7 2.84269 -0.00048 0.02977 -0.06677 -0.03712 2.80557 D8 -1.33263 0.00092 0.03262 -0.07321 -0.04068 -1.37331 D9 0.77559 -0.00019 0.02687 -0.06605 -0.03928 0.73631 D10 -0.63103 -0.00124 0.05809 -0.11108 -0.05290 -0.68393 D11 1.47684 0.00015 0.06094 -0.11752 -0.05646 1.42038 D12 -2.69812 -0.00095 0.05519 -0.11036 -0.05506 -2.75318 D13 -0.13699 0.00219 0.01185 -0.01487 -0.00326 -0.14025 D14 3.13879 -0.00148 -0.01433 0.00412 -0.01033 3.12846 D15 -2.92268 0.00207 -0.01717 0.02567 0.00862 -2.91406 D16 0.35310 -0.00161 -0.04336 0.04466 0.00155 0.35465 D17 -3.03074 -0.00208 -0.01604 0.00069 -0.01531 -3.04605 D18 0.09704 -0.00123 -0.01114 -0.01165 -0.02277 0.07426 D19 -0.01678 0.00125 0.00887 -0.01803 -0.00915 -0.02594 D20 3.11100 0.00211 0.01376 -0.03037 -0.01662 3.09438 D21 3.03261 0.00218 0.01579 -0.00010 0.01575 3.04836 D22 -0.08140 0.00151 0.00984 0.00101 0.01092 -0.07048 D23 0.01943 -0.00135 -0.00928 0.01818 0.00888 0.02830 D24 -3.09458 -0.00202 -0.01523 0.01929 0.00405 -3.09054 D25 -0.00079 -0.00030 -0.00211 0.00556 0.00345 0.00266 D26 -3.13748 -0.00009 -0.00158 0.00143 -0.00016 -3.13763 D27 -3.12887 -0.00115 -0.00689 0.01766 0.01078 -3.11809 D28 0.01763 -0.00093 -0.00636 0.01353 0.00717 0.02480 D29 0.01620 -0.00060 -0.00461 0.00753 0.00291 0.01911 D30 -3.13866 0.00013 -0.00035 -0.00130 -0.00166 -3.14032 D31 -3.13020 -0.00082 -0.00513 0.01158 0.00644 -3.12375 D32 -0.00187 -0.00008 -0.00087 0.00275 0.00188 0.00001 D33 -0.01356 0.00051 0.00422 -0.00745 -0.00323 -0.01678 D34 3.12135 0.00084 0.00661 -0.01081 -0.00419 3.11716 D35 -3.14056 -0.00031 -0.00047 0.00227 0.00180 -3.13876 D36 -0.00565 0.00002 0.00192 -0.00110 0.00083 -0.00481 D37 -3.10626 -0.00083 -0.00733 0.01770 0.01037 -3.09589 D38 0.02092 -0.00002 -0.00270 0.00813 0.00543 0.02635 D39 -0.00446 0.00050 0.00288 -0.00571 -0.00281 -0.00727 D40 3.11026 0.00114 0.00867 -0.00686 0.00185 3.11211 D41 -3.13925 0.00016 0.00045 -0.00228 -0.00183 -3.14108 D42 -0.02454 0.00081 0.00625 -0.00344 0.00283 -0.02171 D43 -3.09214 -0.00433 -0.00983 -0.01769 -0.02752 -3.11966 D44 -0.00763 0.00026 0.00137 0.00005 0.00143 -0.00621 D45 3.13829 0.00006 0.00052 -0.00037 0.00015 3.13844 D46 -3.13762 -0.00019 -0.00079 -0.00049 -0.00127 -3.13889 D47 0.00267 -0.00012 -0.00054 -0.00023 -0.00077 0.00191 D48 -0.00052 0.00001 0.00010 -0.00005 0.00005 -0.00047 D49 3.13978 0.00009 0.00035 0.00021 0.00055 3.14033 D50 3.13842 0.00018 0.00064 0.00078 0.00142 3.13984 D51 -0.00271 0.00014 0.00054 0.00047 0.00102 -0.00170 D52 0.00091 -0.00001 -0.00017 0.00038 0.00022 0.00113 D53 -3.14022 -0.00005 -0.00026 0.00007 -0.00018 -3.14041 D54 -0.00032 0.00000 0.00006 -0.00019 -0.00013 -0.00045 D55 3.14102 0.00003 0.00011 0.00005 0.00016 3.14118 D56 -3.14057 -0.00008 -0.00020 -0.00046 -0.00065 -3.14123 D57 0.00077 -0.00005 -0.00015 -0.00022 -0.00036 0.00040 D58 0.00077 -0.00002 -0.00015 0.00010 -0.00004 0.00073 D59 3.14142 0.00002 0.00003 0.00021 0.00025 -3.14152 D60 -3.14057 -0.00005 -0.00019 -0.00014 -0.00033 -3.14090 D61 0.00008 -0.00000 -0.00001 -0.00003 -0.00004 0.00004 D62 -0.00037 0.00003 0.00008 0.00023 0.00031 -0.00007 D63 3.14075 0.00004 0.00016 0.00001 0.00017 3.14092 D64 -3.14102 -0.00002 -0.00010 0.00012 0.00001 -3.14101 D65 0.00010 -0.00001 -0.00002 -0.00010 -0.00012 -0.00002 D66 -0.00047 -0.00001 0.00008 -0.00047 -0.00039 -0.00086 D67 3.14065 0.00003 0.00018 -0.00015 0.00002 3.14067 D68 -3.14159 -0.00002 -0.00000 -0.00026 -0.00026 3.14133 D69 -0.00047 0.00002 0.00009 0.00006 0.00016 -0.00032 Item Value Threshold Converged? Maximum Force 0.005840 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.156232 0.001800 NO RMS Displacement 0.025253 0.001200 NO Predicted change in Energy=-5.202740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064716 0.079814 0.011341 2 7 0 0.013406 0.087029 1.467975 3 6 0 1.353177 -0.107961 2.008145 4 1 0 1.413595 0.236053 3.042291 5 1 0 1.665859 -1.166600 1.991987 6 1 0 2.068277 0.478336 1.422255 7 6 0 -1.121065 -0.140085 2.237316 8 6 0 -2.408779 -0.217304 1.649238 9 6 0 -3.547523 -0.331683 2.432312 10 6 0 -3.474185 -0.372369 3.830579 11 6 0 -2.204035 -0.269760 4.428532 12 6 0 -1.063267 -0.152909 3.658402 13 1 0 -0.113638 -0.049075 4.169531 14 1 0 -2.136794 -0.276873 5.511092 15 7 0 -4.691949 -0.491306 4.517611 16 7 0 -4.602457 -0.473693 5.779864 17 6 0 -5.836669 -0.622754 6.460603 18 6 0 -7.087766 -0.773464 5.836063 19 6 0 -8.233812 -0.908636 6.610925 20 6 0 -8.152475 -0.896483 8.009317 21 6 0 -6.911812 -0.746691 8.631687 22 6 0 -5.759161 -0.609927 7.860334 23 1 0 -4.781410 -0.491081 8.317824 24 1 0 -6.842628 -0.735899 9.716176 25 1 0 -9.053712 -1.002872 8.607287 26 1 0 -9.200407 -1.024681 6.126934 27 1 0 -7.131797 -0.780279 4.752726 28 1 0 -4.527711 -0.393608 1.968325 29 1 0 -2.525926 -0.168298 0.574459 30 1 0 -0.930579 0.655465 -0.328749 31 1 0 0.828614 0.566095 -0.392454 32 1 0 -0.141037 -0.936929 -0.412228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458745 0.000000 3 C 2.456197 1.457666 0.000000 4 H 3.375866 2.112157 1.091538 0.000000 5 H 2.910567 2.139340 1.103970 1.770370 0.000000 6 H 2.588273 2.092297 1.094705 1.764038 1.786715 7 C 2.473700 1.389421 2.485040 2.685882 2.980078 8 C 2.874998 2.447949 3.780620 4.093491 4.197775 9 C 4.261499 3.712881 4.924108 5.030615 5.298144 10 C 5.139604 4.237480 5.166683 4.988183 5.516455 11 C 4.920413 3.716079 4.305603 3.907014 4.660167 12 C 3.788445 2.452502 2.926530 2.581807 3.354495 13 H 4.160475 2.707964 2.612777 1.919481 3.026081 14 H 5.887953 4.593754 4.947633 4.354690 5.256984 15 N 6.484129 5.636942 6.556518 6.323234 6.874338 16 N 7.360252 6.341371 7.058981 6.647625 7.356624 17 C 8.683433 7.723568 8.472502 8.061558 8.749413 18 C 9.163989 8.381365 9.292221 9.005410 9.568564 19 C 10.548254 9.770255 10.664756 10.349778 10.927242 20 C 11.416331 10.508952 11.269129 10.838066 11.518720 21 C 11.039755 9.998625 10.610813 10.075690 10.855339 22 C 9.721581 8.641211 9.224178 8.682030 9.480417 23 H 9.569262 8.381223 8.808632 8.169336 9.057583 24 H 11.865466 10.757101 11.268508 10.660705 11.499693 25 H 12.484572 11.591820 12.355278 11.919254 12.597547 26 H 11.049037 10.384418 11.365867 11.124814 11.627281 27 H 8.553603 7.911747 8.943128 8.773952 9.228742 28 H 4.896145 4.593812 5.887957 6.070337 6.241666 29 H 2.536969 2.704029 4.136005 4.666210 4.536194 30 H 1.093962 2.107711 3.355508 4.127344 3.930296 31 H 1.094330 2.086927 2.548017 3.499801 3.064110 32 H 1.104085 2.146510 2.962780 3.965661 3.016267 6 7 8 9 10 6 H 0.000000 7 C 3.349429 0.000000 8 C 4.536460 1.417747 0.000000 9 C 5.763121 2.441809 1.386732 0.000000 10 C 6.102673 2.851249 2.432567 1.400780 0.000000 11 C 5.277310 2.447666 2.787319 2.407008 1.407607 12 C 3.899410 1.422319 2.418944 2.776109 2.427001 13 H 3.547738 2.180974 3.412895 3.858674 3.393035 14 H 5.913675 3.430456 3.871878 3.387041 2.149851 15 N 7.498140 4.251390 3.676344 2.384043 1.403249 16 N 8.024575 4.978055 4.684019 3.512714 2.254546 17 C 9.438513 6.348704 5.921490 4.642417 3.544157 18 C 10.241183 6.996690 6.303311 4.930924 4.152205 19 C 11.618048 8.385123 7.682922 6.305155 5.538226 20 C 12.236964 9.128464 8.596623 7.254486 6.294676 21 C 11.580959 8.648046 8.325392 7.065616 5.916759 22 C 10.193232 7.304178 7.068022 5.867895 4.638585 23 H 9.767643 7.105906 7.083386 6.015574 4.675285 24 H 12.233876 9.435286 9.219731 8.004735 6.791083 25 H 13.323562 10.210182 9.653326 8.300538 7.371946 26 H 12.303508 9.010405 8.174829 6.788635 6.203900 27 H 9.864965 6.547216 5.679391 4.293318 3.794058 28 H 6.675743 3.426641 2.150064 1.086226 2.139710 29 H 4.716311 2.177045 1.082255 2.126493 3.397522 30 H 3.477144 2.693302 2.619013 3.930180 4.982608 31 H 2.199462 3.348974 3.906780 5.285441 6.101541 32 H 3.201463 2.935217 3.148040 4.479049 5.424944 11 12 13 14 15 11 C 0.000000 12 C 1.381342 0.000000 13 H 2.117911 1.083435 0.000000 14 H 1.084670 2.144828 2.438204 0.000000 15 N 2.499347 3.744340 4.612772 2.749874 0.000000 16 N 2.760455 4.138764 4.787794 2.488065 1.265545 17 C 4.177313 5.555038 6.191220 3.835399 2.258955 18 C 5.107415 6.435983 7.206978 4.986415 2.749157 19 C 6.444316 7.791356 8.522704 6.227551 4.135326 20 C 6.971280 8.351062 8.949020 6.543200 4.932689 21 C 6.329071 7.700105 8.161659 5.723604 4.681735 22 C 4.952969 6.317952 6.768199 4.330290 3.510956 23 H 4.671020 5.970691 6.260335 3.862334 3.801266 24 H 7.049326 8.392706 8.747360 6.327583 5.631192 25 H 8.057141 9.437219 10.026382 7.612966 6.001010 26 H 7.239039 8.547905 9.346262 7.129734 4.816700 27 H 4.964733 6.198241 7.080208 5.077263 2.468126 28 H 3.386359 3.862210 4.944498 4.275665 2.556438 29 H 3.868822 3.413255 4.331038 4.953136 4.510481 30 H 5.010933 4.070436 4.625829 6.035557 6.241009 31 H 5.756520 4.528313 4.698721 6.660037 7.463474 32 H 5.304153 4.246790 4.667071 6.285256 6.724039 16 17 18 19 20 16 N 0.000000 17 C 1.417358 0.000000 18 C 2.503954 1.406416 0.000000 19 C 3.750544 2.418805 1.390002 0.000000 20 C 4.213294 2.799357 2.423174 1.400808 0.000000 21 C 3.679748 2.425882 2.801284 2.420204 1.396076 22 C 2.384299 1.401935 2.426852 2.788215 2.415008 23 H 2.544320 2.140135 3.399729 3.873878 3.409341 24 H 4.536702 3.409327 3.888031 3.407024 2.157511 25 H 5.299814 3.886143 3.405475 2.160226 1.086791 26 H 4.643834 3.404058 2.147316 1.087208 2.158231 27 H 2.747103 2.149189 1.084252 2.164212 3.414772 28 H 3.813113 4.684702 4.653768 5.962732 7.062958 29 H 5.612619 6.768621 6.990070 8.340682 9.352295 30 H 7.216151 8.473420 8.829365 10.195229 11.139464 31 H 8.287050 9.633470 10.161590 11.547714 12.385025 32 H 7.645970 8.931670 9.344780 10.715339 11.623562 21 22 23 24 25 21 C 0.000000 22 C 1.393662 0.000000 23 H 2.168516 1.086010 0.000000 24 H 1.086747 2.152653 2.502787 0.000000 25 H 2.157303 3.400942 4.312573 2.487931 0.000000 26 H 3.404223 3.875419 4.961075 4.304088 2.484783 27 H 3.885339 3.401526 4.279939 4.972064 4.312881 28 H 7.085831 6.023208 6.355312 8.093527 8.058021 29 H 9.191815 7.983284 8.071622 10.125565 10.384355 30 H 10.864189 9.590490 9.534499 11.738344 12.189672 31 H 11.961301 10.624986 10.414361 12.756470 13.457985 32 H 11.299203 10.005276 9.896749 12.146452 12.680370 26 27 28 29 30 26 H 0.000000 27 H 2.495461 0.000000 28 H 6.286999 3.831927 0.000000 29 H 8.724223 6.248719 2.449647 0.000000 30 H 10.624913 8.144805 4.395050 2.009851 0.000000 31 H 12.067072 9.573596 5.931655 3.567519 1.762614 32 H 11.173206 8.693217 5.020473 2.692962 1.779344 31 32 31 H 0.000000 32 H 1.788769 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.513912 -1.020265 -0.067226 2 7 0 4.639722 0.146703 -0.110981 3 6 0 5.299963 1.414707 0.173691 4 1 0 4.710089 2.256029 -0.194658 5 1 0 5.464619 1.572771 1.253808 6 1 0 6.268100 1.440993 -0.336602 7 6 0 3.262521 0.002247 0.002776 8 6 0 2.651059 -1.276838 -0.005128 9 6 0 1.270764 -1.410298 -0.004445 10 6 0 0.426550 -0.292507 0.000863 11 6 0 1.020298 0.983603 -0.018214 12 6 0 2.394030 1.128355 -0.021581 13 1 0 2.799009 2.132327 -0.064746 14 1 0 0.376618 1.856421 -0.037575 15 7 0 -0.952794 -0.550414 0.002643 16 7 0 -1.692793 0.475133 -0.044867 17 6 0 -3.083048 0.200992 -0.014191 18 6 0 -3.649034 -1.084646 0.055107 19 6 0 -5.031288 -1.229677 0.076171 20 6 0 -5.865272 -0.105155 0.029459 21 6 0 -5.305929 1.172101 -0.039687 22 6 0 -3.920760 1.324105 -0.061917 23 1 0 -3.458721 2.305425 -0.116236 24 1 0 -5.947938 2.048153 -0.076791 25 1 0 -6.944973 -0.227926 0.046449 26 1 0 -5.467591 -2.224077 0.129361 27 1 0 -2.988256 -1.943566 0.090209 28 1 0 0.815566 -2.396542 -0.006845 29 1 0 3.255004 -2.174512 -0.031696 30 1 0 5.117235 -1.820042 -0.699490 31 1 0 6.493271 -0.742898 -0.469073 32 1 0 5.646429 -1.422873 0.952259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0808152 0.1562308 0.1456741 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1050.6969839272 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.08D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000432 0.000113 -0.000116 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.730211093 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002416486 -0.000384099 0.002585188 2 7 0.002257911 -0.000600557 -0.002574503 3 6 -0.002142115 -0.002423720 0.002114417 4 1 0.000642659 0.001293594 -0.001536227 5 1 0.000200026 0.001127041 -0.000841354 6 1 -0.000634580 -0.000791865 -0.000115689 7 6 -0.001450626 0.010245520 -0.000222351 8 6 0.001598137 -0.001344225 -0.000194103 9 6 -0.000144842 -0.001253232 -0.000205678 10 6 0.000269419 0.001718067 -0.000260147 11 6 -0.000079410 -0.000570056 0.000472934 12 6 0.000769522 -0.002601248 -0.000049109 13 1 -0.000184653 -0.001400742 -0.000056947 14 1 -0.000041864 0.000066472 -0.000042442 15 7 -0.000364847 -0.000410778 0.000102232 16 7 -0.000017044 -0.001651384 0.000447139 17 6 -0.000176724 0.001179230 0.000005815 18 6 0.000181799 -0.000006349 -0.000062139 19 6 -0.000109021 -0.000077725 0.000112941 20 6 0.000041158 0.000047005 -0.000041871 21 6 -0.000142766 -0.000051674 0.000071243 22 6 0.000140987 0.000001835 -0.000093537 23 1 -0.000015690 0.000001106 -0.000006366 24 1 -0.000000416 -0.000008345 0.000006442 25 1 -0.000012660 -0.000017407 0.000009642 26 1 -0.000006003 -0.000009371 0.000000794 27 1 0.000000186 -0.000031900 -0.000017556 28 1 0.000004762 0.000021352 -0.000017460 29 1 0.000009029 -0.001932603 -0.000342384 30 1 0.001183049 0.000207654 0.000129744 31 1 -0.000025496 -0.001583428 0.000294217 32 1 0.000666600 0.001241831 0.000327114 ------------------------------------------------------------------- Cartesian Forces: Max 0.010245520 RMS 0.001400020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003298013 RMS 0.000749783 Search for a local minimum. Step number 6 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -6.68D-04 DEPred=-5.20D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.5703D+00 4.7311D-01 Trust test= 1.28D+00 RLast= 1.58D-01 DXMaxT set to 9.34D-01 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00912 0.01331 0.01466 0.01666 Eigenvalues --- 0.01675 0.01850 0.01935 0.01977 0.01999 Eigenvalues --- 0.02031 0.02045 0.02099 0.02100 0.02112 Eigenvalues --- 0.02116 0.02132 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02185 0.02196 0.03024 0.05973 Eigenvalues --- 0.07136 0.07419 0.07532 0.11235 0.15092 Eigenvalues --- 0.15630 0.15981 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16179 0.16564 0.21997 Eigenvalues --- 0.22000 0.22000 0.22914 0.23167 0.23478 Eigenvalues --- 0.23898 0.24010 0.24926 0.24995 0.24999 Eigenvalues --- 0.25000 0.28406 0.31214 0.31272 0.32211 Eigenvalues --- 0.32396 0.32827 0.34983 0.35132 0.35181 Eigenvalues --- 0.35186 0.35241 0.35278 0.35435 0.35483 Eigenvalues --- 0.35678 0.35970 0.37945 0.39777 0.40721 Eigenvalues --- 0.41389 0.41951 0.42899 0.43705 0.44088 Eigenvalues --- 0.44913 0.45284 0.45401 0.46245 0.46468 Eigenvalues --- 0.46936 0.47427 0.48444 0.53690 0.77610 RFO step: Lambda=-8.69758975D-04 EMin= 1.73130611D-03 Quartic linear search produced a step of 0.44515. Iteration 1 RMS(Cart)= 0.05661696 RMS(Int)= 0.00320322 Iteration 2 RMS(Cart)= 0.00348605 RMS(Int)= 0.00007517 Iteration 3 RMS(Cart)= 0.00001483 RMS(Int)= 0.00007433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75663 -0.00330 0.00445 0.00157 0.00602 2.76265 R2 2.06729 -0.00087 -0.00587 0.00269 -0.00319 2.06410 R3 2.06798 -0.00083 -0.00667 0.00294 -0.00372 2.06426 R4 2.08642 -0.00132 -0.00555 0.00192 -0.00363 2.08278 R5 2.75459 -0.00181 0.00320 0.00306 0.00625 2.76084 R6 2.62562 -0.00074 0.00217 0.00614 0.00830 2.63393 R7 2.06271 -0.00101 -0.00191 0.00224 0.00033 2.06304 R8 2.08620 -0.00101 -0.00294 0.00084 -0.00210 2.08410 R9 2.06869 -0.00078 -0.00358 0.00131 -0.00228 2.06642 R10 2.67915 -0.00089 -0.00043 -0.00282 -0.00321 2.67595 R11 2.68779 0.00029 -0.00089 -0.00048 -0.00133 2.68646 R12 2.62054 0.00030 0.00005 0.00055 0.00060 2.62114 R13 2.04516 0.00025 -0.00016 0.00053 0.00037 2.04554 R14 2.64709 0.00034 -0.00018 -0.00013 -0.00036 2.64673 R15 2.05267 0.00000 -0.00004 -0.00006 -0.00011 2.05256 R16 2.65999 0.00016 0.00026 0.00058 0.00080 2.66079 R17 2.65176 0.00077 -0.00020 0.00120 0.00100 2.65276 R18 2.61036 0.00045 -0.00042 -0.00006 -0.00048 2.60988 R19 2.04973 -0.00005 0.00002 -0.00012 -0.00010 2.04963 R20 2.04739 -0.00032 0.00045 -0.00056 -0.00011 2.04729 R21 2.39153 0.00041 -0.00032 -0.00027 -0.00059 2.39094 R22 2.67842 -0.00003 -0.00002 -0.00017 -0.00019 2.67823 R23 2.65774 -0.00005 0.00005 0.00001 0.00006 2.65781 R24 2.64927 -0.00002 0.00000 -0.00003 -0.00003 2.64924 R25 2.62672 0.00014 -0.00018 -0.00013 -0.00031 2.62641 R26 2.04894 0.00002 -0.00002 0.00002 0.00000 2.04894 R27 2.64714 -0.00004 0.00007 0.00008 0.00015 2.64729 R28 2.05452 0.00001 -0.00003 -0.00004 -0.00007 2.05445 R29 2.63820 -0.00002 0.00002 0.00001 0.00003 2.63823 R30 2.05374 0.00002 -0.00004 -0.00004 -0.00008 2.05366 R31 2.63364 0.00015 -0.00017 -0.00007 -0.00024 2.63340 R32 2.05365 0.00001 -0.00003 -0.00004 -0.00007 2.05358 R33 2.05226 -0.00002 0.00002 -0.00000 0.00002 2.05228 A1 1.92860 0.00050 0.00605 0.00139 0.00738 1.93598 A2 1.89921 -0.00037 0.00576 0.00334 0.00903 1.90824 A3 1.97288 0.00012 -0.00036 -0.00165 -0.00200 1.97088 A4 1.87295 0.00015 -0.00252 0.00420 0.00155 1.87450 A5 1.88662 0.00033 -0.00613 -0.00498 -0.01111 1.87551 A6 1.90084 -0.00075 -0.00299 -0.00206 -0.00505 1.89578 A7 2.00270 0.00009 0.00850 0.01164 0.01989 2.02259 A8 2.10409 -0.00100 -0.00346 -0.01257 -0.01610 2.08799 A9 2.12165 0.00070 -0.00714 -0.00581 -0.01303 2.10862 A10 1.93885 0.00069 0.00377 0.00306 0.00681 1.94567 A11 1.96403 0.00042 0.00138 0.00386 0.00523 1.96926 A12 1.90755 -0.00104 0.00080 -0.00510 -0.00429 1.90327 A13 1.87592 0.00077 -0.00406 0.00103 -0.00305 1.87287 A14 1.87770 -0.00041 -0.00148 -0.00293 -0.00441 1.87330 A15 1.89730 -0.00047 -0.00066 -0.00017 -0.00083 1.89647 A16 2.11863 -0.00105 0.00160 -0.00295 -0.00174 2.11690 A17 2.11944 0.00113 -0.00245 0.00462 0.00179 2.12122 A18 2.03852 0.00028 0.00117 0.00296 0.00397 2.04249 A19 2.11311 0.00001 -0.00072 -0.00147 -0.00210 2.11101 A20 2.10340 0.00011 -0.00002 -0.00101 -0.00109 2.10231 A21 2.06649 -0.00010 0.00069 0.00247 0.00310 2.06959 A22 2.12126 0.00004 -0.00030 -0.00019 -0.00049 2.12076 A23 2.09960 -0.00004 0.00016 0.00019 0.00034 2.09994 A24 2.06233 -0.00000 0.00015 0.00001 0.00015 2.06248 A25 2.05914 -0.00004 0.00055 0.00103 0.00154 2.06068 A26 2.03281 -0.00003 -0.00027 -0.00077 -0.00103 2.03178 A27 2.19108 0.00009 -0.00031 -0.00013 -0.00043 2.19065 A28 2.11125 -0.00017 -0.00039 -0.00092 -0.00129 2.10996 A29 2.07081 0.00006 0.00022 0.00000 0.00022 2.07102 A30 2.10110 0.00012 0.00016 0.00093 0.00109 2.10219 A31 2.12262 -0.00007 -0.00042 -0.00116 -0.00150 2.12112 A32 2.10147 0.00015 -0.00062 0.00038 -0.00032 2.10115 A33 2.05888 -0.00007 0.00109 0.00096 0.00198 2.06086 A34 2.01062 0.00061 -0.00124 0.00177 0.00053 2.01115 A35 1.99983 -0.00008 0.00049 0.00019 0.00067 2.00051 A36 2.18048 -0.00005 0.00003 -0.00022 -0.00019 2.18029 A37 2.01576 0.00003 -0.00021 -0.00008 -0.00029 2.01548 A38 2.08694 0.00002 0.00018 0.00030 0.00048 2.08742 A39 2.09014 -0.00000 -0.00011 -0.00016 -0.00027 2.08988 A40 2.07201 0.00000 0.00010 0.00009 0.00018 2.07219 A41 2.12103 -0.00000 0.00001 0.00007 0.00008 2.12112 A42 2.10340 -0.00000 -0.00005 -0.00009 -0.00014 2.10326 A43 2.08891 0.00001 -0.00001 0.00011 0.00010 2.08902 A44 2.09088 -0.00000 0.00006 -0.00003 0.00003 2.09091 A45 2.09158 0.00001 0.00013 0.00019 0.00032 2.09190 A46 2.09470 -0.00001 -0.00006 -0.00010 -0.00016 2.09454 A47 2.09690 -0.00000 -0.00007 -0.00009 -0.00016 2.09674 A48 2.09300 -0.00001 -0.00006 -0.00008 -0.00014 2.09285 A49 2.09730 0.00000 0.00006 -0.00002 0.00004 2.09734 A50 2.09289 0.00001 -0.00000 0.00010 0.00010 2.09299 A51 2.10131 -0.00001 -0.00008 -0.00016 -0.00025 2.10106 A52 2.06164 0.00001 0.00010 0.00006 0.00015 2.06180 A53 2.12023 0.00001 -0.00001 0.00010 0.00009 2.12032 D1 -2.69294 0.00049 0.00689 0.01430 0.02106 -2.67189 D2 0.79274 0.00099 0.01465 0.03563 0.05030 0.84305 D3 -0.64073 0.00074 0.01064 0.02222 0.03284 -0.60789 D4 2.84496 0.00124 0.01840 0.04355 0.06208 2.90704 D5 1.47336 -0.00039 0.01066 0.02087 0.03145 1.50482 D6 -1.32414 0.00011 0.01842 0.04220 0.06070 -1.26344 D7 2.80557 -0.00086 -0.01652 -0.08304 -0.09949 2.70608 D8 -1.37331 0.00091 -0.01811 -0.07687 -0.09488 -1.46819 D9 0.73631 -0.00013 -0.01749 -0.07808 -0.09548 0.64084 D10 -0.68393 -0.00174 -0.02355 -0.10602 -0.12966 -0.81359 D11 1.42038 0.00003 -0.02513 -0.09984 -0.12505 1.29533 D12 -2.75318 -0.00101 -0.02451 -0.10106 -0.12565 -2.87883 D13 -0.14025 0.00147 -0.00145 -0.00904 -0.01025 -0.15050 D14 3.12846 -0.00195 -0.00460 -0.05372 -0.05802 3.07043 D15 -2.91406 0.00216 0.00384 0.01045 0.01400 -2.90006 D16 0.35465 -0.00127 0.00069 -0.03423 -0.03378 0.32088 D17 -3.04605 -0.00199 -0.00681 -0.03692 -0.04371 -3.08976 D18 0.07426 -0.00106 -0.01014 -0.03783 -0.04795 0.02631 D19 -0.02594 0.00135 -0.00407 0.00592 0.00186 -0.02408 D20 3.09438 0.00228 -0.00740 0.00501 -0.00238 3.09200 D21 3.04836 0.00175 0.00701 0.03453 0.04160 3.08996 D22 -0.07048 0.00123 0.00486 0.02495 0.02987 -0.04062 D23 0.02830 -0.00143 0.00395 -0.00776 -0.00383 0.02448 D24 -3.09054 -0.00195 0.00180 -0.01735 -0.01556 -3.10610 D25 0.00266 -0.00036 0.00154 0.00101 0.00255 0.00521 D26 -3.13763 -0.00006 -0.00007 0.00013 0.00005 -3.13758 D27 -3.11809 -0.00127 0.00480 0.00195 0.00676 -3.11133 D28 0.02480 -0.00098 0.00319 0.00106 0.00426 0.02906 D29 0.01911 -0.00062 0.00130 -0.00631 -0.00502 0.01409 D30 -3.14032 0.00018 -0.00074 0.00101 0.00026 -3.14005 D31 -3.12375 -0.00091 0.00287 -0.00544 -0.00257 -3.12633 D32 0.00001 -0.00011 0.00083 0.00187 0.00271 0.00272 D33 -0.01678 0.00056 -0.00144 0.00447 0.00303 -0.01375 D34 3.11716 0.00085 -0.00187 0.00628 0.00443 3.12159 D35 -3.13876 -0.00032 0.00080 -0.00357 -0.00278 -3.14153 D36 -0.00481 -0.00003 0.00037 -0.00176 -0.00138 -0.00620 D37 -3.09589 -0.00101 0.00461 -0.01010 -0.00548 -3.10138 D38 0.02635 -0.00014 0.00242 -0.00215 0.00027 0.02662 D39 -0.00727 0.00050 -0.00125 0.00268 0.00144 -0.00583 D40 3.11211 0.00102 0.00082 0.01204 0.01289 3.12500 D41 -3.14108 0.00020 -0.00081 0.00084 0.00003 -3.14105 D42 -0.02171 0.00072 0.00126 0.01020 0.01147 -0.01023 D43 -3.11966 -0.00203 -0.01225 0.01452 0.00227 -3.11739 D44 -0.00621 0.00015 0.00063 -0.00147 -0.00083 -0.00704 D45 3.13844 0.00005 0.00007 -0.00012 -0.00005 3.13839 D46 -3.13889 -0.00010 -0.00057 0.00134 0.00078 -3.13812 D47 0.00191 -0.00006 -0.00034 0.00108 0.00074 0.00265 D48 -0.00047 0.00001 0.00002 -0.00005 -0.00003 -0.00050 D49 3.14033 0.00005 0.00025 -0.00031 -0.00007 3.14026 D50 3.13984 0.00008 0.00063 -0.00150 -0.00087 3.13897 D51 -0.00170 0.00007 0.00045 -0.00105 -0.00060 -0.00230 D52 0.00113 -0.00002 0.00010 -0.00023 -0.00013 0.00100 D53 -3.14041 -0.00003 -0.00008 0.00021 0.00013 -3.14028 D54 -0.00045 0.00001 -0.00006 0.00019 0.00013 -0.00033 D55 3.14118 0.00002 0.00007 -0.00012 -0.00005 3.14112 D56 -3.14123 -0.00003 -0.00029 0.00045 0.00016 -3.14107 D57 0.00040 -0.00003 -0.00016 0.00014 -0.00002 0.00038 D58 0.00073 -0.00002 -0.00002 -0.00004 -0.00006 0.00067 D59 -3.14152 0.00001 0.00011 -0.00021 -0.00010 3.14157 D60 -3.14090 -0.00003 -0.00015 0.00027 0.00012 -3.14078 D61 0.00004 0.00000 -0.00002 0.00010 0.00008 0.00012 D62 -0.00007 0.00001 0.00014 -0.00024 -0.00011 -0.00017 D63 3.14092 0.00002 0.00008 -0.00008 -0.00000 3.14092 D64 -3.14101 -0.00002 0.00001 -0.00007 -0.00007 -3.14108 D65 -0.00002 -0.00000 -0.00005 0.00009 0.00004 0.00002 D66 -0.00086 0.00001 -0.00017 0.00038 0.00020 -0.00066 D67 3.14067 0.00002 0.00001 -0.00008 -0.00007 3.14060 D68 3.14133 -0.00000 -0.00012 0.00021 0.00010 3.14143 D69 -0.00032 0.00001 0.00007 -0.00024 -0.00017 -0.00049 Item Value Threshold Converged? Maximum Force 0.003298 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.306531 0.001800 NO RMS Displacement 0.056964 0.001200 NO Predicted change in Energy=-5.312526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076697 0.036491 0.006819 2 7 0 0.019428 0.104926 1.463982 3 6 0 1.349973 -0.113675 2.026396 4 1 0 1.453902 0.361693 3.003670 5 1 0 1.590218 -1.182435 2.154197 6 1 0 2.095443 0.335789 1.364580 7 6 0 -1.123294 -0.082988 2.239609 8 6 0 -2.408203 -0.160117 1.649477 9 6 0 -3.546340 -0.286013 2.432229 10 6 0 -3.471718 -0.335423 3.829958 11 6 0 -2.201613 -0.235971 4.429536 12 6 0 -1.061953 -0.110079 3.659642 13 1 0 -0.109826 -0.021264 4.168832 14 1 0 -2.134444 -0.254178 5.511920 15 7 0 -4.689413 -0.466043 4.516069 16 7 0 -4.600390 -0.462604 5.778161 17 6 0 -5.833428 -0.626143 6.457491 18 6 0 -7.083967 -0.775427 5.831416 19 6 0 -8.228876 -0.924849 6.605044 20 6 0 -8.146771 -0.928290 8.003518 21 6 0 -6.906633 -0.779857 8.627299 22 6 0 -5.755042 -0.629043 7.857213 23 1 0 -4.777623 -0.510812 8.315591 24 1 0 -6.837161 -0.781164 9.711785 25 1 0 -9.047215 -1.045675 8.600547 26 1 0 -9.195168 -1.039746 6.120262 27 1 0 -7.128385 -0.769894 4.748087 28 1 0 -4.526594 -0.348032 1.968525 29 1 0 -2.523037 -0.098035 0.574926 30 1 0 -0.908457 0.643153 -0.358151 31 1 0 0.838411 0.437053 -0.435197 32 1 0 -0.227509 -0.989776 -0.365728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461932 0.000000 3 C 2.477222 1.460975 0.000000 4 H 3.380770 2.119973 1.091714 0.000000 5 H 2.979197 2.145012 1.102859 1.767630 0.000000 6 H 2.579009 2.091176 1.093501 1.760358 1.784306 7 C 2.468803 1.393815 2.482629 2.724605 2.929031 8 C 2.858828 2.449091 3.777315 4.125770 4.157794 9 C 4.245591 3.715513 4.916125 5.074297 5.221600 10 C 5.126488 4.240266 5.152738 5.042862 5.398964 11 C 4.914257 3.720718 4.289965 3.969016 4.522272 12 C 3.786202 2.456936 2.912884 2.642423 3.232696 13 H 4.162545 2.710876 2.594144 1.987337 2.880490 14 H 5.884296 4.599339 4.930495 4.421181 5.099909 15 N 6.470165 5.640428 6.541928 6.380660 6.747254 16 N 7.349917 6.346413 7.043033 6.710568 7.209363 17 C 8.671228 7.728229 8.455677 8.124647 8.598740 18 C 9.148058 8.384970 9.276176 9.065562 9.430222 19 C 10.531798 9.773714 10.647834 10.410633 10.783831 20 C 11.401933 10.512843 11.250676 10.901168 11.361695 21 C 11.028469 10.003313 10.591849 10.140360 10.689229 22 C 9.711603 8.646191 9.205719 8.746846 9.315766 23 H 9.562109 8.386619 8.789716 8.234663 8.886127 24 H 11.855750 10.762167 11.248996 10.725981 11.326910 25 H 12.469700 11.595622 12.336514 11.982452 12.439016 26 H 11.030820 10.387492 11.349773 11.183911 11.492371 27 H 8.535583 7.914662 8.928649 8.830579 9.105630 28 H 4.878292 4.596308 5.881523 6.110775 6.176252 29 H 2.515039 2.701063 4.136087 4.682541 4.537498 30 H 1.092276 2.114433 3.370365 4.118471 3.985980 31 H 1.092360 2.094736 2.573798 3.494325 3.145300 32 H 1.102162 2.146436 2.996374 4.000806 3.113080 6 7 8 9 10 6 H 0.000000 7 C 3.361743 0.000000 8 C 4.539814 1.416049 0.000000 9 C 5.775485 2.439155 1.387050 0.000000 10 C 6.125512 2.847461 2.432343 1.400592 0.000000 11 C 5.309006 2.445804 2.788756 2.408326 1.408032 12 C 3.928773 1.421615 2.419846 2.776630 2.426264 13 H 3.585321 2.180099 3.413058 3.859470 3.393501 14 H 5.953186 3.429250 3.873275 3.388062 2.150326 15 N 7.523901 4.248084 3.676257 2.383573 1.403778 16 N 8.059237 4.975506 4.684359 3.512474 2.255121 17 C 9.472594 6.345937 5.921684 4.642111 3.544872 18 C 10.268836 6.993581 6.303173 4.930396 4.153045 19 C 11.646597 8.381829 7.682623 6.304494 5.538870 20 C 12.270955 9.125043 8.596225 7.253671 6.294935 21 C 11.620203 8.644954 8.325260 7.065009 5.916979 22 C 10.233049 7.301284 7.068042 5.867409 4.638811 23 H 9.811846 7.103148 7.083376 6.015027 4.675153 24 H 12.276597 9.432346 9.219663 8.004163 6.791229 25 H 13.357637 10.206705 9.652878 8.299690 7.372186 26 H 12.328280 9.007220 8.174629 6.788148 6.204792 27 H 9.886842 6.544113 5.679202 4.292830 3.795120 28 H 6.684589 3.424352 2.150508 1.086170 2.139592 29 H 4.705541 2.175012 1.082451 2.128863 3.398762 30 H 3.476448 2.705881 2.631549 3.950695 5.006813 31 H 2.197631 3.357575 3.904226 5.288761 6.112731 32 H 3.185466 2.900427 3.082988 4.397555 5.343861 11 12 13 14 15 11 C 0.000000 12 C 1.381090 0.000000 13 H 2.118876 1.083378 0.000000 14 H 1.084619 2.145212 2.440740 0.000000 15 N 2.499915 3.744148 4.614219 2.750359 0.000000 16 N 2.761211 4.139195 4.790604 2.489019 1.265232 17 C 4.177909 5.555291 6.193824 3.836007 2.259097 18 C 5.108196 6.436144 7.209132 4.987140 2.749499 19 C 6.444788 7.791279 8.524703 6.227907 4.135470 20 C 6.971195 8.350651 8.950977 6.542978 4.932473 21 C 6.328842 7.699773 8.163944 5.723261 4.681533 22 C 4.952811 6.317754 6.770673 4.330087 3.510752 23 H 4.670417 5.970314 6.262874 3.861713 3.800809 24 H 7.048951 8.392367 8.749789 6.327095 5.630949 25 H 8.056998 9.436751 10.028281 7.612653 6.000780 26 H 7.239781 8.547989 9.348199 7.130289 4.817094 27 H 4.965846 6.198521 7.082100 5.078272 2.468752 28 H 3.387428 3.862672 4.945297 4.276311 2.555468 29 H 3.870447 3.413266 4.329624 4.954725 4.512342 30 H 5.036572 4.090670 4.644657 6.063496 6.267692 31 H 5.775840 4.547355 4.722953 6.684599 7.475792 32 H 5.240216 4.204018 4.638330 6.222881 6.634368 16 17 18 19 20 16 N 0.000000 17 C 1.417257 0.000000 18 C 2.503767 1.406451 0.000000 19 C 3.750109 2.418505 1.389836 0.000000 20 C 4.212587 2.798758 2.423004 1.400886 0.000000 21 C 3.679265 2.425586 2.801505 2.420509 1.396093 22 C 2.383984 1.401919 2.427206 2.788420 2.414813 23 H 2.544069 2.140225 3.400055 3.874086 3.409228 24 H 4.536301 3.409097 3.888215 3.407250 2.157521 25 H 5.299064 3.885501 3.405210 2.160163 1.086748 26 H 4.643502 3.403834 2.147199 1.087169 2.158290 27 H 2.747041 2.149334 1.084253 2.164112 3.414679 28 H 3.812073 4.683586 4.652392 5.961285 7.061411 29 H 5.614442 6.770683 6.992255 8.342814 9.354127 30 H 7.246198 8.504083 8.857767 10.224150 11.170502 31 H 8.306368 9.651578 10.173722 11.560081 12.401998 32 H 7.559589 8.838262 9.244542 10.612152 11.522273 21 22 23 24 25 21 C 0.000000 22 C 1.393535 0.000000 23 H 2.168463 1.086019 0.000000 24 H 1.086710 2.152571 2.502828 0.000000 25 H 2.157189 3.400666 4.312388 2.487801 0.000000 26 H 3.404434 3.875583 4.961244 4.304196 2.484701 27 H 3.885557 3.401849 4.280220 4.972246 4.312703 28 H 7.084513 6.022018 6.354114 8.092243 8.056452 29 H 9.193558 7.984957 8.072883 10.127217 10.386217 30 H 10.896852 9.622893 9.567438 11.772078 12.220874 31 H 11.983130 10.647734 10.441004 12.781225 13.474744 32 H 11.203986 9.914662 9.813167 12.053518 12.577139 26 27 28 29 30 26 H 0.000000 27 H 2.495451 0.000000 28 H 6.285775 3.830568 0.000000 29 H 8.726678 6.251072 2.453336 0.000000 30 H 10.652303 8.170549 4.414383 2.006704 0.000000 31 H 12.075913 9.580866 5.931064 3.550493 1.760671 32 H 11.067496 8.591947 4.933833 2.636187 1.769239 31 32 31 H 0.000000 32 H 1.782373 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.502130 -1.033476 0.002931 2 7 0 4.646595 0.146794 -0.107823 3 6 0 5.282839 1.426495 0.195505 4 1 0 4.774599 2.253829 -0.303544 5 1 0 5.295954 1.652664 1.274844 6 1 0 6.313025 1.408567 -0.170746 7 6 0 3.261969 0.003366 -0.037386 8 6 0 2.653910 -1.275478 -0.041529 9 6 0 1.273330 -1.408996 -0.032765 10 6 0 0.429783 -0.290946 -0.025761 11 6 0 1.022334 0.986181 -0.045351 12 6 0 2.395829 1.130531 -0.054434 13 1 0 2.802908 2.134044 -0.085384 14 1 0 0.377914 1.858495 -0.059168 15 7 0 -0.949898 -0.549712 -0.015236 16 7 0 -1.691111 0.474899 -0.055082 17 6 0 -3.080863 0.200288 -0.012736 18 6 0 -3.645607 -1.085802 0.058957 19 6 0 -5.027443 -1.231231 0.090940 20 6 0 -5.861965 -0.106689 0.052710 21 6 0 -5.303756 1.170946 -0.018876 22 6 0 -3.918979 1.323413 -0.051841 23 1 0 -3.457592 2.304925 -0.108355 24 1 0 -5.946372 2.046760 -0.049421 25 1 0 -6.941418 -0.229810 0.078125 26 1 0 -5.463133 -2.225759 0.145919 27 1 0 -2.984272 -1.944546 0.087227 28 1 0 0.817835 -2.395043 -0.032294 29 1 0 3.260567 -2.171312 -0.075451 30 1 0 5.151766 -1.832292 -0.654492 31 1 0 6.516722 -0.775245 -0.308790 32 1 0 5.541327 -1.440765 1.026327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0702257 0.1564960 0.1458677 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1050.7866004040 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.03D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000838 0.000223 -0.000067 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.730972366 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683937 -0.001687486 0.003906421 2 7 -0.000660198 0.000129731 -0.000870852 3 6 -0.002992599 -0.001568528 -0.000245697 4 1 -0.000656675 0.001943384 -0.000721568 5 1 -0.000121585 0.000259274 -0.001106044 6 1 -0.000535771 -0.000614940 -0.000336384 7 6 0.002460205 0.006289869 -0.002221585 8 6 0.000545176 -0.000289233 -0.000005341 9 6 -0.000094411 -0.000328041 -0.000586655 10 6 0.000458109 0.001410126 0.000277301 11 6 -0.000961391 -0.000023181 0.000435850 12 6 0.001557806 -0.002100310 -0.000483642 13 1 0.000226803 -0.001111576 -0.000297082 14 1 -0.000033914 -0.000055101 -0.000029857 15 7 -0.000450686 -0.000622433 -0.000099952 16 7 0.000294407 -0.001585557 0.000526542 17 6 -0.000219524 0.001299928 -0.000058970 18 6 0.000301798 -0.000011528 -0.000056752 19 6 -0.000166781 -0.000086228 0.000245452 20 6 0.000019922 0.000046435 -0.000055716 21 6 -0.000250053 -0.000097881 0.000073697 22 6 0.000174816 0.000020001 -0.000163337 23 1 -0.000021966 0.000004575 -0.000027406 24 1 -0.000006493 -0.000008366 0.000026267 25 1 -0.000039840 -0.000018987 0.000025754 26 1 -0.000028888 -0.000015163 -0.000000386 27 1 0.000019360 -0.000023900 -0.000016648 28 1 -0.000040779 0.000024090 0.000007752 29 1 -0.000345156 -0.002216660 0.000035636 30 1 0.000551508 0.001844167 0.000687132 31 1 0.000922643 -0.000521656 0.000888591 32 1 0.000778094 -0.000284828 0.000247480 ------------------------------------------------------------------- Cartesian Forces: Max 0.006289869 RMS 0.001112156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005784215 RMS 0.000957311 Search for a local minimum. Step number 7 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.61D-04 DEPred=-5.31D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 1.5703D+00 9.6152D-01 Trust test= 1.43D+00 RLast= 3.21D-01 DXMaxT set to 9.62D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00102 0.00704 0.01290 0.01466 0.01570 Eigenvalues --- 0.01668 0.01931 0.01940 0.01976 0.02029 Eigenvalues --- 0.02045 0.02072 0.02100 0.02112 0.02116 Eigenvalues --- 0.02122 0.02138 0.02139 0.02140 0.02156 Eigenvalues --- 0.02167 0.02187 0.02211 0.03128 0.05735 Eigenvalues --- 0.07176 0.07435 0.07510 0.09855 0.15626 Eigenvalues --- 0.15753 0.15987 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.16136 0.16998 0.21988 Eigenvalues --- 0.22000 0.22000 0.22909 0.23443 0.23477 Eigenvalues --- 0.23904 0.24148 0.24726 0.24998 0.25000 Eigenvalues --- 0.25000 0.26557 0.31267 0.31724 0.32242 Eigenvalues --- 0.32395 0.33235 0.35132 0.35181 0.35186 Eigenvalues --- 0.35241 0.35278 0.35433 0.35460 0.35483 Eigenvalues --- 0.35677 0.37171 0.39518 0.39910 0.41387 Eigenvalues --- 0.41953 0.42492 0.42911 0.43881 0.44235 Eigenvalues --- 0.45071 0.45284 0.45402 0.46245 0.46533 Eigenvalues --- 0.46936 0.47533 0.48754 0.71277 0.77973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.39381268D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.10356534 RMS(Int)= 0.02502307 Iteration 2 RMS(Cart)= 0.03711607 RMS(Int)= 0.00220535 Iteration 3 RMS(Cart)= 0.00230284 RMS(Int)= 0.00039907 Iteration 4 RMS(Cart)= 0.00000816 RMS(Int)= 0.00039901 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76265 -0.00578 0.01204 -0.01117 0.00087 2.76352 R2 2.06410 0.00037 -0.00637 -0.00541 -0.01179 2.05232 R3 2.06426 0.00022 -0.00745 -0.01133 -0.01878 2.04548 R4 2.08278 0.00008 -0.00727 -0.00794 -0.01521 2.06758 R5 2.76084 -0.00485 0.01250 -0.01247 0.00003 2.76087 R6 2.63393 -0.00422 0.01661 -0.01026 0.00635 2.64028 R7 2.06304 0.00014 0.00067 0.00015 0.00081 2.06385 R8 2.08410 -0.00041 -0.00420 -0.00531 -0.00951 2.07459 R9 2.06642 -0.00041 -0.00455 -0.00830 -0.01285 2.05357 R10 2.67595 0.00013 -0.00642 0.00169 -0.00457 2.67137 R11 2.68646 -0.00020 -0.00266 -0.00303 -0.00552 2.68094 R12 2.62114 0.00022 0.00120 0.00046 0.00165 2.62279 R13 2.04554 -0.00013 0.00074 -0.00138 -0.00064 2.04490 R14 2.64673 0.00061 -0.00071 0.00134 0.00046 2.64719 R15 2.05256 0.00003 -0.00021 0.00009 -0.00012 2.05244 R16 2.66079 -0.00019 0.00161 -0.00044 0.00100 2.66180 R17 2.65276 0.00063 0.00200 0.00070 0.00270 2.65545 R18 2.60988 0.00094 -0.00095 0.00172 0.00078 2.61066 R19 2.04963 -0.00003 -0.00019 0.00000 -0.00019 2.04945 R20 2.04729 -0.00003 -0.00021 0.00162 0.00140 2.04869 R21 2.39094 0.00052 -0.00118 0.00002 -0.00117 2.38978 R22 2.67823 0.00006 -0.00038 0.00030 -0.00008 2.67815 R23 2.65781 -0.00009 0.00013 -0.00019 -0.00006 2.65775 R24 2.64924 -0.00004 -0.00006 -0.00010 -0.00016 2.64909 R25 2.62641 0.00030 -0.00063 0.00050 -0.00012 2.62628 R26 2.04894 0.00002 0.00000 0.00000 0.00000 2.04894 R27 2.64729 -0.00009 0.00030 -0.00017 0.00013 2.64742 R28 2.05445 0.00003 -0.00015 0.00007 -0.00008 2.05437 R29 2.63823 -0.00005 0.00007 -0.00011 -0.00004 2.63819 R30 2.05366 0.00005 -0.00016 0.00013 -0.00003 2.05362 R31 2.63340 0.00029 -0.00048 0.00051 0.00003 2.63342 R32 2.05358 0.00003 -0.00014 0.00006 -0.00008 2.05351 R33 2.05228 -0.00003 0.00003 -0.00008 -0.00005 2.05223 A1 1.93598 -0.00086 0.01476 -0.00886 0.00579 1.94177 A2 1.90824 -0.00173 0.01806 -0.00930 0.00865 1.91689 A3 1.97088 0.00023 -0.00400 0.00210 -0.00189 1.96899 A4 1.87450 0.00070 0.00310 -0.00116 0.00172 1.87622 A5 1.87551 0.00157 -0.02222 0.01109 -0.01111 1.86440 A6 1.89578 0.00017 -0.01011 0.00655 -0.00355 1.89223 A7 2.02259 -0.00186 0.03979 0.00410 0.04205 2.06464 A8 2.08799 0.00252 -0.03221 0.01139 -0.02153 2.06646 A9 2.10862 -0.00082 -0.02606 -0.02088 -0.04737 2.06124 A10 1.94567 -0.00145 0.01363 -0.01969 -0.00611 1.93956 A11 1.96926 0.00000 0.01046 -0.00010 0.01034 1.97960 A12 1.90327 -0.00067 -0.00858 0.00280 -0.00578 1.89748 A13 1.87287 0.00183 -0.00611 0.00721 0.00106 1.87392 A14 1.87330 0.00046 -0.00882 0.00510 -0.00376 1.86954 A15 1.89647 -0.00010 -0.00165 0.00549 0.00385 1.90032 A16 2.11690 0.00170 -0.00347 0.01475 0.00985 2.12675 A17 2.12122 -0.00177 0.00358 -0.02014 -0.01800 2.10322 A18 2.04249 0.00021 0.00794 0.00329 0.01062 2.05311 A19 2.11101 -0.00014 -0.00420 -0.00247 -0.00632 2.10469 A20 2.10231 0.00062 -0.00218 0.00361 0.00123 2.10354 A21 2.06959 -0.00047 0.00621 -0.00113 0.00488 2.07447 A22 2.12076 0.00009 -0.00099 -0.00034 -0.00131 2.11946 A23 2.09994 -0.00002 0.00068 0.00077 0.00144 2.10138 A24 2.06248 -0.00007 0.00031 -0.00043 -0.00013 2.06235 A25 2.06068 -0.00003 0.00308 0.00137 0.00429 2.06497 A26 2.03178 0.00005 -0.00206 -0.00023 -0.00224 2.02953 A27 2.19065 -0.00001 -0.00087 -0.00115 -0.00197 2.18867 A28 2.10996 -0.00009 -0.00259 -0.00078 -0.00332 2.10663 A29 2.07102 0.00001 0.00043 0.00005 0.00045 2.07148 A30 2.10219 0.00008 0.00217 0.00075 0.00289 2.10508 A31 2.12112 -0.00002 -0.00300 -0.00110 -0.00380 2.11732 A32 2.10115 -0.00029 -0.00063 -0.00575 -0.00666 2.09449 A33 2.06086 0.00032 0.00397 0.00680 0.01049 2.07136 A34 2.01115 0.00032 0.00106 -0.00150 -0.00043 2.01072 A35 2.00051 -0.00026 0.00135 -0.00091 0.00044 2.00095 A36 2.18029 -0.00003 -0.00039 0.00001 -0.00038 2.17990 A37 2.01548 0.00009 -0.00057 0.00031 -0.00026 2.01521 A38 2.08742 -0.00007 0.00096 -0.00030 0.00065 2.08807 A39 2.08988 0.00004 -0.00053 0.00019 -0.00034 2.08954 A40 2.07219 -0.00004 0.00037 -0.00027 0.00009 2.07228 A41 2.12112 -0.00000 0.00017 0.00008 0.00025 2.12136 A42 2.10326 0.00002 -0.00028 0.00010 -0.00018 2.10308 A43 2.08902 0.00000 0.00021 0.00007 0.00028 2.08929 A44 2.09091 -0.00002 0.00007 -0.00017 -0.00010 2.09081 A45 2.09190 -0.00004 0.00063 -0.00025 0.00039 2.09229 A46 2.09454 0.00002 -0.00032 0.00011 -0.00021 2.09433 A47 2.09674 0.00002 -0.00031 0.00014 -0.00018 2.09657 A48 2.09285 0.00002 -0.00029 0.00012 -0.00017 2.09268 A49 2.09734 -0.00002 0.00008 -0.00015 -0.00006 2.09728 A50 2.09299 -0.00000 0.00020 0.00003 0.00023 2.09322 A51 2.10106 0.00003 -0.00050 0.00014 -0.00036 2.10071 A52 2.06180 -0.00003 0.00031 -0.00022 0.00009 2.06189 A53 2.12032 0.00000 0.00019 0.00008 0.00026 2.12059 D1 -2.67189 0.00102 0.04212 0.06887 0.11023 -2.56166 D2 0.84305 0.00169 0.10061 0.08856 0.18975 1.03280 D3 -0.60789 0.00029 0.06568 0.05630 0.12140 -0.48649 D4 2.90704 0.00096 0.12417 0.07599 0.20092 3.10796 D5 1.50482 -0.00055 0.06291 0.05947 0.12171 1.62653 D6 -1.26344 0.00012 0.12140 0.07917 0.20124 -1.06220 D7 2.70608 -0.00118 -0.19898 -0.07721 -0.27587 2.43021 D8 -1.46819 0.00014 -0.18975 -0.08221 -0.27162 -1.73981 D9 0.64084 -0.00046 -0.19095 -0.07337 -0.26403 0.37681 D10 -0.81359 -0.00110 -0.25933 -0.08965 -0.34930 -1.16289 D11 1.29533 0.00022 -0.25010 -0.09466 -0.34505 0.95028 D12 -2.87883 -0.00038 -0.25130 -0.08581 -0.33745 3.06690 D13 -0.15050 0.00051 -0.02051 -0.04178 -0.06083 -0.21133 D14 3.07043 -0.00161 -0.11605 -0.00949 -0.12363 2.94681 D15 -2.90006 0.00139 0.02799 -0.02697 -0.00089 -2.90095 D16 0.32088 -0.00073 -0.06755 0.00532 -0.06368 0.25719 D17 -3.08976 -0.00080 -0.08742 0.03409 -0.05381 3.13961 D18 0.02631 -0.00002 -0.09590 0.03421 -0.06210 -0.03579 D19 -0.02408 0.00115 0.00372 0.00213 0.00601 -0.01807 D20 3.09200 0.00192 -0.00476 0.00225 -0.00228 3.08972 D21 3.08996 0.00092 0.08321 -0.03066 0.05226 -3.14096 D22 -0.04062 0.00062 0.05974 -0.02483 0.03479 -0.00583 D23 0.02448 -0.00119 -0.00766 -0.00024 -0.00799 0.01649 D24 -3.10610 -0.00149 -0.03113 0.00559 -0.02546 -3.13156 D25 0.00521 -0.00037 0.00509 -0.00541 -0.00042 0.00479 D26 -3.13758 -0.00005 0.00010 0.00064 0.00072 -3.13687 D27 -3.11133 -0.00115 0.01351 -0.00560 0.00778 -3.10355 D28 0.02906 -0.00082 0.00852 0.00046 0.00892 0.03798 D29 0.01409 -0.00041 -0.01004 0.00648 -0.00355 0.01054 D30 -3.14005 0.00021 0.00053 0.00595 0.00652 -3.13353 D31 -3.12633 -0.00073 -0.00515 0.00055 -0.00466 -3.13098 D32 0.00272 -0.00011 0.00542 0.00002 0.00541 0.00813 D33 -0.01375 0.00038 0.00607 -0.00455 0.00157 -0.01218 D34 3.12159 0.00068 0.00885 -0.00108 0.00778 3.12937 D35 -3.14153 -0.00031 -0.00555 -0.00398 -0.00950 3.13215 D36 -0.00620 -0.00001 -0.00277 -0.00051 -0.00330 -0.00950 D37 -3.10138 -0.00077 -0.01096 0.00632 -0.00463 -3.10601 D38 0.02662 -0.00010 0.00053 0.00577 0.00629 0.03291 D39 -0.00583 0.00044 0.00288 0.00156 0.00437 -0.00145 D40 3.12500 0.00073 0.02578 -0.00422 0.02151 -3.13667 D41 -3.14105 0.00014 0.00006 -0.00198 -0.00194 3.14019 D42 -0.01023 0.00043 0.02295 -0.00775 0.01520 0.00497 D43 -3.11739 -0.00216 0.00453 -0.05181 -0.04728 3.11851 D44 -0.00704 0.00017 -0.00166 0.00566 0.00400 -0.00303 D45 3.13839 0.00004 -0.00010 0.00085 0.00075 3.13914 D46 -3.13812 -0.00012 0.00155 -0.00444 -0.00289 -3.14101 D47 0.00265 -0.00008 0.00148 -0.00327 -0.00179 0.00086 D48 -0.00050 0.00001 -0.00007 0.00056 0.00049 -0.00001 D49 3.14026 0.00006 -0.00013 0.00173 0.00159 -3.14133 D50 3.13897 0.00011 -0.00173 0.00451 0.00278 -3.14143 D51 -0.00230 0.00009 -0.00120 0.00343 0.00222 -0.00008 D52 0.00100 -0.00001 -0.00026 -0.00003 -0.00029 0.00071 D53 -3.14028 -0.00004 0.00027 -0.00111 -0.00085 -3.14112 D54 -0.00033 0.00000 0.00026 -0.00037 -0.00012 -0.00044 D55 3.14112 0.00002 -0.00010 0.00034 0.00024 3.14136 D56 -3.14107 -0.00004 0.00033 -0.00158 -0.00125 3.14087 D57 0.00038 -0.00003 -0.00004 -0.00086 -0.00090 -0.00052 D58 0.00067 -0.00002 -0.00012 -0.00034 -0.00046 0.00021 D59 3.14157 0.00001 -0.00020 0.00051 0.00031 -3.14130 D60 -3.14078 -0.00003 0.00024 -0.00106 -0.00081 3.14159 D61 0.00012 -0.00000 0.00016 -0.00021 -0.00004 0.00008 D62 -0.00017 0.00002 -0.00021 0.00087 0.00066 0.00048 D63 3.14092 0.00002 -0.00001 0.00066 0.00065 3.14157 D64 -3.14108 -0.00001 -0.00013 0.00002 -0.00011 -3.14119 D65 0.00002 -0.00000 0.00007 -0.00019 -0.00012 -0.00010 D66 -0.00066 -0.00000 0.00040 -0.00069 -0.00028 -0.00094 D67 3.14060 0.00002 -0.00014 0.00044 0.00029 3.14090 D68 3.14143 -0.00001 0.00020 -0.00047 -0.00028 3.14116 D69 -0.00049 0.00001 -0.00035 0.00065 0.00030 -0.00019 Item Value Threshold Converged? Maximum Force 0.005784 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.804324 0.001800 NO RMS Displacement 0.127520 0.001200 NO Predicted change in Energy=-1.091929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077597 -0.028878 0.004230 2 7 0 0.016410 0.159702 1.451363 3 6 0 1.307004 -0.068194 2.097061 4 1 0 1.503788 0.687045 2.861045 5 1 0 1.385936 -1.051013 2.579826 6 1 0 2.091208 0.020643 1.350032 7 6 0 -1.140427 0.001376 2.218671 8 6 0 -2.421903 -0.082493 1.627795 9 6 0 -3.553651 -0.242098 2.415195 10 6 0 -3.467454 -0.319300 3.811240 11 6 0 -2.195939 -0.217785 4.408728 12 6 0 -1.063008 -0.060823 3.633886 13 1 0 -0.100473 0.009198 4.127788 14 1 0 -2.123435 -0.265219 5.489781 15 7 0 -4.679633 -0.491045 4.500971 16 7 0 -4.582877 -0.517729 5.761597 17 6 0 -5.815475 -0.661874 6.446010 18 6 0 -7.073048 -0.767283 5.825190 19 6 0 -8.216274 -0.904794 6.603383 20 6 0 -8.125088 -0.939683 8.000930 21 6 0 -6.877794 -0.835501 8.619326 22 6 0 -5.727758 -0.696588 7.844668 23 1 0 -4.744662 -0.612753 8.298400 24 1 0 -6.801680 -0.861995 9.703003 25 1 0 -9.024299 -1.047754 8.601535 26 1 0 -9.188252 -0.986036 6.123272 27 1 0 -7.123862 -0.738969 4.742496 28 1 0 -4.536312 -0.310578 1.957685 29 1 0 -2.539888 0.007974 0.555942 30 1 0 -0.789894 0.661846 -0.437374 31 1 0 0.884938 0.159086 -0.453849 32 1 0 -0.400983 -1.036914 -0.272124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.462393 0.000000 3 C 2.509702 1.460991 0.000000 4 H 3.342860 2.116031 1.092145 0.000000 5 H 3.133749 2.148223 1.097828 1.764601 0.000000 6 H 2.552909 2.081920 1.086702 1.752802 1.777147 7 C 2.456475 1.397176 2.451438 2.806182 2.760519 8 C 2.852124 2.456656 3.758346 4.186185 4.042776 9 C 4.235702 3.719644 4.874159 5.161374 5.008091 10 C 5.105762 4.235065 5.079066 5.160315 5.060354 11 C 4.891080 3.712545 4.199618 4.111207 4.107187 12 C 3.761177 2.444827 2.824684 2.782989 2.844089 13 H 4.123797 2.683200 2.472010 2.153547 2.393668 14 H 5.859401 4.590024 4.828797 4.579717 4.626121 15 N 6.450815 5.637056 6.465092 6.504764 6.387135 16 N 7.326922 6.339595 6.951374 6.849245 6.784893 17 C 8.649881 7.722199 8.366332 8.260941 8.182855 18 C 9.130452 8.381532 9.198529 9.190394 9.064618 19 C 10.514472 9.770033 10.568806 10.536539 10.412148 20 C 11.381516 10.506640 11.161520 11.035394 10.948075 21 C 11.005144 9.995008 10.493790 10.282357 10.237736 22 C 9.687240 8.637305 9.105918 8.890792 8.857134 23 H 9.534970 8.375345 8.681924 8.384356 8.395140 24 H 11.831043 10.752664 11.145906 10.871647 10.854143 25 H 12.449708 11.589535 12.247593 12.116244 12.026387 26 H 11.016481 10.385820 11.278440 11.303143 11.152295 27 H 8.520872 7.913448 8.861590 8.944815 8.785851 28 H 4.876010 4.604867 5.850001 6.188224 6.000693 29 H 2.523613 2.712833 4.144808 4.703823 4.541989 30 H 1.086039 2.114144 3.369466 4.017609 4.095317 31 H 1.082424 2.093842 2.595561 3.413245 3.304319 32 H 1.094115 2.139279 3.077122 4.051782 3.365546 6 7 8 9 10 6 H 0.000000 7 C 3.346397 0.000000 8 C 4.522827 1.413630 0.000000 9 C 5.750482 2.433424 1.387922 0.000000 10 C 6.088664 2.837986 2.432425 1.400833 0.000000 11 C 5.271821 2.441001 2.793377 2.412084 1.408562 12 C 3.895087 1.418695 2.423111 2.778736 2.424794 13 H 3.538294 2.174004 3.412831 3.862715 3.397746 14 H 5.914597 3.426009 3.877810 3.391038 2.151002 15 N 7.485622 4.239971 3.676874 2.383332 1.405206 16 N 8.018426 4.967117 4.684822 3.511934 2.255533 17 C 9.431354 6.337694 5.921757 4.641069 3.545781 18 C 10.228952 6.985256 6.302397 4.928492 4.154153 19 C 11.605961 8.373437 7.681627 6.302392 5.539870 20 C 12.228221 9.116228 8.595229 7.251559 6.295390 21 C 11.576641 8.636326 8.324872 7.063519 5.917311 22 C 10.189747 7.292640 7.067906 5.866215 4.638950 23 H 9.767810 7.094418 7.083315 6.013983 4.674609 24 H 12.232523 9.423928 9.219493 8.002881 6.791498 25 H 13.314664 10.197895 9.651757 8.297462 7.372659 26 H 12.289159 8.999354 8.173688 6.786163 6.206251 27 H 9.849028 6.536000 5.678094 4.290643 3.796404 28 H 6.663555 3.420155 2.152109 1.086106 2.139673 29 H 4.698701 2.173293 1.082115 2.132387 3.400655 30 H 3.450610 2.759288 2.735401 4.073404 5.116904 31 H 2.174451 3.356984 3.914946 5.300325 6.112541 32 H 3.156079 2.798015 2.933382 4.218144 5.156751 11 12 13 14 15 11 C 0.000000 12 C 1.381503 0.000000 13 H 2.126365 1.084121 0.000000 14 H 1.084520 2.147238 2.454121 0.000000 15 N 2.500383 3.743916 4.621496 2.750072 0.000000 16 N 2.760016 4.138284 4.799889 2.487267 1.264615 17 C 4.177172 5.554749 6.203687 3.834431 2.258870 18 C 5.108278 6.435952 7.218096 4.986305 2.749236 19 C 6.444604 7.790983 8.534061 6.226705 4.135112 20 C 6.969926 8.349638 8.960807 6.540689 4.931750 21 C 6.326964 7.698473 8.174321 5.720420 4.680963 22 C 4.950624 6.316231 6.780831 4.326975 3.510146 23 H 4.667069 5.967989 6.272903 3.857453 3.799935 24 H 7.046786 8.390972 8.760604 6.324030 5.630437 25 H 8.055742 9.435768 10.038239 7.610341 6.000056 26 H 7.240325 8.548254 9.357360 7.129693 4.817107 27 H 4.966635 6.198617 7.089826 5.078105 2.468614 28 H 3.390216 3.864695 4.948563 4.277819 2.553706 29 H 3.874691 3.414622 4.325371 4.958915 4.515615 30 H 5.122052 4.143911 4.662827 6.145645 6.391125 31 H 5.768752 4.533479 4.688806 6.675110 7.479129 32 H 5.079687 4.080189 4.532536 6.063160 6.433293 16 17 18 19 20 16 N 0.000000 17 C 1.417214 0.000000 18 C 2.503453 1.406421 0.000000 19 C 3.749667 2.418184 1.389770 0.000000 20 C 4.211879 2.798084 2.422882 1.400953 0.000000 21 C 3.678892 2.425278 2.801781 2.420817 1.396069 22 C 2.383680 1.401836 2.427570 2.788701 2.414686 23 H 2.543732 2.140187 3.400298 3.874334 3.409202 24 H 4.536110 3.408908 3.888451 3.407426 2.157428 25 H 5.298340 3.884810 3.405017 2.160082 1.086731 26 H 4.643232 3.403655 2.147276 1.087128 2.158256 27 H 2.746656 2.149367 1.084255 2.164200 3.414694 28 H 3.809833 4.680249 4.647710 5.956319 7.056622 29 H 5.616850 6.772818 6.993964 8.344222 9.355232 30 H 7.362429 8.624945 8.985552 10.352669 11.294909 31 H 8.305832 9.652852 10.179098 11.565831 12.404482 32 H 7.359591 8.636591 9.042477 10.410035 11.318776 21 22 23 24 25 21 C 0.000000 22 C 1.393548 0.000000 23 H 2.168609 1.085992 0.000000 24 H 1.086670 2.152691 2.503269 0.000000 25 H 2.157047 3.400493 4.312356 2.487524 0.000000 26 H 3.404580 3.875823 4.961453 4.304136 2.484447 27 H 3.885830 3.402113 4.280301 4.972481 4.312678 28 H 7.080646 6.018731 6.351329 8.088628 8.051472 29 H 9.194947 7.986517 8.074155 10.128595 10.387190 30 H 11.014917 9.737560 9.673600 11.886585 12.346256 31 H 11.982142 10.645436 10.435037 12.778433 13.477738 32 H 11.002161 9.714560 9.617762 11.853383 12.373501 26 27 28 29 30 26 H 0.000000 27 H 2.495854 0.000000 28 H 6.280837 3.825456 0.000000 29 H 8.728342 6.252838 2.460094 0.000000 30 H 10.783785 8.301355 4.551655 2.115823 0.000000 31 H 12.084659 9.589025 5.951977 3.573787 1.748743 32 H 10.868292 8.392395 4.754004 2.520397 1.750527 31 32 31 H 0.000000 32 H 1.765512 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.492086 -1.024837 0.113487 2 7 0 4.650723 0.145689 -0.132624 3 6 0 5.198334 1.467084 0.164917 4 1 0 4.924103 2.189736 -0.606673 5 1 0 4.861492 1.872312 1.128014 6 1 0 6.283054 1.401769 0.170934 7 6 0 3.263155 -0.014432 -0.099172 8 6 0 2.659729 -1.292752 -0.087983 9 6 0 1.278243 -1.421368 -0.052225 10 6 0 0.440273 -0.298992 -0.031915 11 6 0 1.033427 0.978241 -0.061749 12 6 0 2.407514 1.117186 -0.095351 13 1 0 2.829203 2.115777 -0.113022 14 1 0 0.390003 1.851266 -0.057875 15 7 0 -0.940778 -0.554297 0.014138 16 7 0 -1.679258 0.472041 -0.008915 17 6 0 -3.069999 0.199943 0.008311 18 6 0 -3.637897 -1.086225 0.044159 19 6 0 -5.020256 -1.228939 0.057440 20 6 0 -5.851655 -0.101560 0.035925 21 6 0 -5.290134 1.176117 0.000614 22 6 0 -3.904738 1.325941 -0.013697 23 1 0 -3.440372 2.307245 -0.041716 24 1 0 -5.930646 2.053792 -0.016207 25 1 0 -6.931570 -0.222599 0.046804 26 1 0 -5.458983 -2.223228 0.084932 27 1 0 -2.978595 -1.946832 0.061080 28 1 0 0.817992 -2.405049 -0.039294 29 1 0 3.266421 -2.187364 -0.138651 30 1 0 5.294509 -1.810761 -0.609539 31 1 0 6.535713 -0.752776 0.021478 32 1 0 5.334368 -1.459768 1.104975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0496670 0.1575416 0.1466835 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.2579628605 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 3.99D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002247 0.000572 -0.000440 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.731473824 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0097 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 -0.000689035 -0.001778060 0.007710991 2 7 -0.006453484 -0.003414640 0.002488478 3 6 -0.002618004 0.002607635 -0.003351232 4 1 -0.000337799 0.002591414 0.001408348 5 1 -0.000802519 -0.002557920 -0.001082061 6 1 0.002603798 -0.000562799 -0.002526610 7 6 0.006559488 0.002404689 -0.004062691 8 6 -0.000389519 0.001567051 0.000628598 9 6 0.000356311 0.000198374 -0.001062534 10 6 0.000794890 -0.000935432 0.000862758 11 6 -0.001497107 0.000263594 0.000290941 12 6 0.000768742 -0.001174934 0.001055263 13 1 -0.000821879 -0.000102326 0.000023969 14 1 -0.000061387 -0.000174553 0.000003709 15 7 -0.000442121 0.001393857 -0.000430995 16 7 0.000171305 0.000573762 0.000764604 17 6 -0.000001301 -0.000970064 -0.000116115 18 6 0.000310946 0.000015246 -0.000011279 19 6 -0.000174476 -0.000019302 0.000322436 20 6 -0.000005289 -0.000031263 -0.000070815 21 6 -0.000276905 0.000058762 0.000052723 22 6 0.000108595 -0.000020541 -0.000177237 23 1 -0.000014597 -0.000019724 -0.000020380 24 1 0.000004198 0.000004062 0.000042961 25 1 -0.000052546 0.000003111 0.000033394 26 1 -0.000040219 -0.000000548 -0.000018206 27 1 0.000010511 0.000034034 -0.000007737 28 1 -0.000056931 0.000049363 0.000025980 29 1 -0.000061403 -0.001970376 -0.000728122 30 1 -0.002941188 0.005902035 -0.000735072 31 1 0.006458757 0.001498581 -0.001092633 32 1 -0.000409832 -0.005433090 -0.000221432 ------------------------------------------------------------------- Cartesian Forces: Max 0.007710991 RMS 0.002000340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006466127 RMS 0.001476186 Search for a local minimum. Step number 8 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.01D-04 DEPred=-1.09D-03 R= 4.59D-01 Trust test= 4.59D-01 RLast= 8.82D-01 DXMaxT set to 9.62D-01 ITU= 0 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00694 0.01291 0.01466 0.01660 Eigenvalues --- 0.01683 0.01930 0.01940 0.01977 0.02030 Eigenvalues --- 0.02045 0.02084 0.02100 0.02112 0.02116 Eigenvalues --- 0.02121 0.02138 0.02139 0.02140 0.02156 Eigenvalues --- 0.02167 0.02189 0.02215 0.03142 0.05747 Eigenvalues --- 0.07153 0.07336 0.07649 0.09298 0.15636 Eigenvalues --- 0.15792 0.15989 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16075 0.16224 0.16952 0.21997 Eigenvalues --- 0.22000 0.22000 0.22942 0.23226 0.23478 Eigenvalues --- 0.23781 0.23954 0.24999 0.25000 0.25000 Eigenvalues --- 0.25079 0.29136 0.31316 0.31781 0.32284 Eigenvalues --- 0.32652 0.33238 0.35132 0.35181 0.35186 Eigenvalues --- 0.35241 0.35278 0.35434 0.35483 0.35504 Eigenvalues --- 0.35684 0.37174 0.39520 0.39936 0.41385 Eigenvalues --- 0.41955 0.42573 0.42911 0.43888 0.44253 Eigenvalues --- 0.45077 0.45284 0.45402 0.46246 0.46530 Eigenvalues --- 0.46952 0.47613 0.48763 0.66569 0.77714 RFO step: Lambda=-5.39636012D-04 EMin= 2.14843242D-03 Quartic linear search produced a step of -0.31905. Iteration 1 RMS(Cart)= 0.03050305 RMS(Int)= 0.00087226 Iteration 2 RMS(Cart)= 0.00101036 RMS(Int)= 0.00004434 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00004433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76352 -0.00578 -0.00028 -0.00456 -0.00483 2.75869 R2 2.05232 0.00598 0.00376 0.00605 0.00981 2.06212 R3 2.04548 0.00647 0.00599 0.00794 0.01393 2.05942 R4 2.06758 0.00518 0.00485 0.00550 0.01035 2.07793 R5 2.76087 -0.00380 -0.00001 -0.00264 -0.00265 2.75822 R6 2.64028 -0.00585 -0.00203 -0.00479 -0.00682 2.63346 R7 2.06385 0.00272 -0.00026 0.00429 0.00403 2.06789 R8 2.07459 0.00176 0.00303 0.00044 0.00347 2.07807 R9 2.05357 0.00357 0.00410 0.00444 0.00854 2.06211 R10 2.67137 0.00050 0.00146 -0.00016 0.00128 2.67265 R11 2.68094 0.00185 0.00176 0.00149 0.00323 2.68417 R12 2.62279 -0.00027 -0.00053 -0.00034 -0.00086 2.62194 R13 2.04490 0.00056 0.00020 0.00089 0.00109 2.04599 R14 2.64719 0.00073 -0.00015 0.00087 0.00075 2.64794 R15 2.05244 0.00004 0.00004 0.00003 0.00006 2.05251 R16 2.66180 -0.00075 -0.00032 -0.00077 -0.00107 2.66072 R17 2.65545 0.00040 -0.00086 0.00042 -0.00044 2.65502 R18 2.61066 0.00121 -0.00025 0.00131 0.00106 2.61172 R19 2.04945 0.00001 0.00006 0.00004 0.00010 2.04954 R20 2.04869 -0.00073 -0.00045 -0.00067 -0.00111 2.04758 R21 2.38978 0.00080 0.00037 0.00028 0.00066 2.39043 R22 2.67815 0.00023 0.00003 0.00026 0.00028 2.67843 R23 2.65775 -0.00009 0.00002 -0.00007 -0.00005 2.65770 R24 2.64909 -0.00002 0.00005 -0.00002 0.00003 2.64911 R25 2.62628 0.00034 0.00004 0.00026 0.00030 2.62658 R26 2.04894 0.00001 -0.00000 -0.00001 -0.00001 2.04894 R27 2.64742 -0.00013 -0.00004 -0.00010 -0.00014 2.64727 R28 2.05437 0.00004 0.00002 0.00004 0.00006 2.05444 R29 2.63819 -0.00006 0.00001 -0.00006 -0.00005 2.63814 R30 2.05362 0.00006 0.00001 0.00006 0.00007 2.05369 R31 2.63342 0.00031 -0.00001 0.00024 0.00023 2.63365 R32 2.05351 0.00004 0.00002 0.00004 0.00006 2.05357 R33 2.05223 -0.00002 0.00002 -0.00002 -0.00001 2.05222 A1 1.94177 -0.00224 -0.00185 0.00174 -0.00010 1.94167 A2 1.91689 -0.00243 -0.00276 -0.00274 -0.00550 1.91139 A3 1.96899 -0.00028 0.00060 -0.00312 -0.00253 1.96646 A4 1.87622 0.00131 -0.00055 -0.00085 -0.00139 1.87483 A5 1.86440 0.00279 0.00355 0.00789 0.01143 1.87584 A6 1.89223 0.00114 0.00113 -0.00272 -0.00160 1.89063 A7 2.06464 -0.00572 -0.01342 -0.00177 -0.01520 2.04944 A8 2.06646 0.00149 0.00687 0.00518 0.01199 2.07845 A9 2.06124 0.00436 0.01511 0.00510 0.02013 2.08137 A10 1.93956 -0.00082 0.00195 0.00398 0.00593 1.94549 A11 1.97960 -0.00226 -0.00330 -0.00983 -0.01313 1.96647 A12 1.89748 0.00056 0.00185 0.00292 0.00474 1.90222 A13 1.87392 0.00211 -0.00034 0.00660 0.00628 1.88020 A14 1.86954 0.00067 0.00120 0.00267 0.00384 1.87338 A15 1.90032 -0.00010 -0.00123 -0.00590 -0.00716 1.89316 A16 2.12675 -0.00193 -0.00314 -0.00183 -0.00476 2.12199 A17 2.10322 0.00278 0.00574 0.00215 0.00811 2.11133 A18 2.05311 -0.00085 -0.00339 -0.00002 -0.00332 2.04978 A19 2.10469 0.00047 0.00202 0.00017 0.00209 2.10678 A20 2.10354 -0.00003 -0.00039 0.00106 0.00064 2.10419 A21 2.07447 -0.00042 -0.00156 -0.00076 -0.00235 2.07213 A22 2.11946 0.00032 0.00042 0.00022 0.00064 2.12010 A23 2.10138 -0.00012 -0.00046 -0.00002 -0.00048 2.10090 A24 2.06235 -0.00020 0.00004 -0.00021 -0.00016 2.06219 A25 2.06497 -0.00009 -0.00137 0.00026 -0.00109 2.06388 A26 2.02953 0.00002 0.00072 -0.00014 0.00058 2.03011 A27 2.18867 0.00007 0.00063 -0.00010 0.00052 2.18920 A28 2.10663 0.00015 0.00106 -0.00015 0.00089 2.10752 A29 2.07148 -0.00016 -0.00014 -0.00018 -0.00031 2.07117 A30 2.10508 0.00001 -0.00092 0.00033 -0.00058 2.10450 A31 2.11732 0.00001 0.00121 -0.00018 0.00096 2.11828 A32 2.09449 0.00041 0.00213 0.00023 0.00240 2.09689 A33 2.07136 -0.00041 -0.00335 -0.00004 -0.00335 2.06801 A34 2.01072 0.00044 0.00014 -0.00051 -0.00037 2.01034 A35 2.00095 -0.00026 -0.00014 0.00002 -0.00012 2.00083 A36 2.17990 0.00003 0.00012 0.00011 0.00023 2.18013 A37 2.01521 0.00012 0.00008 0.00006 0.00014 2.01536 A38 2.08807 -0.00016 -0.00021 -0.00016 -0.00037 2.08770 A39 2.08954 0.00009 0.00011 0.00009 0.00020 2.08974 A40 2.07228 -0.00006 -0.00003 -0.00006 -0.00009 2.07219 A41 2.12136 -0.00003 -0.00008 -0.00003 -0.00011 2.12126 A42 2.10308 0.00004 0.00006 0.00004 0.00009 2.10318 A43 2.08929 -0.00002 -0.00009 -0.00004 -0.00013 2.08916 A44 2.09081 -0.00002 0.00003 0.00000 0.00003 2.09084 A45 2.09229 -0.00009 -0.00012 -0.00008 -0.00021 2.09208 A46 2.09433 0.00004 0.00007 0.00004 0.00011 2.09444 A47 2.09657 0.00005 0.00006 0.00004 0.00009 2.09666 A48 2.09268 0.00004 0.00005 0.00003 0.00008 2.09276 A49 2.09728 -0.00002 0.00002 0.00002 0.00004 2.09732 A50 2.09322 -0.00002 -0.00007 -0.00005 -0.00012 2.09310 A51 2.10071 0.00008 0.00011 0.00009 0.00021 2.10092 A52 2.06189 -0.00005 -0.00003 -0.00004 -0.00007 2.06182 A53 2.12059 -0.00003 -0.00008 -0.00006 -0.00014 2.12045 D1 -2.56166 0.00197 -0.03517 0.03073 -0.00438 -2.56604 D2 1.03280 0.00053 -0.06054 0.00947 -0.05112 0.98168 D3 -0.48649 0.00063 -0.03873 0.02900 -0.00969 -0.49618 D4 3.10796 -0.00081 -0.06410 0.00774 -0.05643 3.05154 D5 1.62653 0.00017 -0.03883 0.02149 -0.01728 1.60925 D6 -1.06220 -0.00127 -0.06421 0.00023 -0.06402 -1.12622 D7 2.43021 -0.00018 0.08802 -0.04425 0.04377 2.47398 D8 -1.73981 0.00035 0.08666 -0.03971 0.04692 -1.69290 D9 0.37681 -0.00086 0.08424 -0.05163 0.03260 0.40941 D10 -1.16289 0.00052 0.11144 -0.02303 0.08845 -1.07444 D11 0.95028 0.00105 0.11009 -0.01849 0.09159 1.04187 D12 3.06690 -0.00017 0.10766 -0.03041 0.07727 -3.13901 D13 -0.21133 -0.00036 0.01941 0.00857 0.02794 -0.18339 D14 2.94681 -0.00045 0.03944 -0.01345 0.02585 2.97265 D15 -2.90095 0.00083 0.00028 -0.01085 -0.01043 -2.91137 D16 0.25719 0.00074 0.02032 -0.03288 -0.01252 0.24467 D17 3.13961 0.00036 0.01717 -0.00656 0.01079 -3.13278 D18 -0.03579 0.00101 0.01981 0.00995 0.02993 -0.00586 D19 -0.01807 0.00048 -0.00192 0.01488 0.01292 -0.00515 D20 3.08972 0.00113 0.00073 0.03139 0.03206 3.12177 D21 -3.14096 -0.00040 -0.01667 0.00571 -0.01083 3.13140 D22 -0.00583 -0.00013 -0.01110 0.00755 -0.00345 -0.00928 D23 0.01649 -0.00047 0.00255 -0.01539 -0.01282 0.00367 D24 -3.13156 -0.00020 0.00812 -0.01355 -0.00544 -3.13700 D25 0.00479 -0.00016 0.00013 -0.00376 -0.00361 0.00118 D26 -3.13687 0.00001 -0.00023 -0.00021 -0.00045 -3.13732 D27 -3.10355 -0.00080 -0.00248 -0.02004 -0.02245 -3.12600 D28 0.03798 -0.00063 -0.00284 -0.01648 -0.01929 0.01868 D29 0.01054 -0.00018 0.00113 -0.00732 -0.00620 0.00434 D30 -3.13353 -0.00001 -0.00208 -0.00066 -0.00276 -3.13629 D31 -3.13098 -0.00035 0.00149 -0.01079 -0.00929 -3.14028 D32 0.00813 -0.00018 -0.00173 -0.00413 -0.00585 0.00228 D33 -0.01218 0.00020 -0.00050 0.00688 0.00636 -0.00582 D34 3.12937 0.00022 -0.00248 0.00910 0.00663 3.13600 D35 3.13215 0.00002 0.00303 -0.00045 0.00257 3.13472 D36 -0.00950 0.00004 0.00105 0.00178 0.00285 -0.00665 D37 -3.10601 -0.00048 0.00148 -0.01610 -0.01463 -3.12063 D38 0.03291 -0.00030 -0.00201 -0.00891 -0.01091 0.02200 D39 -0.00145 0.00013 -0.00139 0.00463 0.00327 0.00182 D40 -3.13667 -0.00014 -0.00686 0.00281 -0.00400 -3.14068 D41 3.14019 0.00011 0.00062 0.00236 0.00299 -3.14001 D42 0.00497 -0.00016 -0.00485 0.00054 -0.00428 0.00068 D43 3.11851 0.00201 0.01509 0.00935 0.02444 -3.14024 D44 -0.00303 -0.00005 -0.00128 0.00089 -0.00039 -0.00343 D45 3.13914 0.00000 -0.00024 0.00056 0.00032 3.13946 D46 -3.14101 0.00005 0.00092 -0.00029 0.00063 -3.14037 D47 0.00086 0.00003 0.00057 -0.00034 0.00023 0.00110 D48 -0.00001 -0.00000 -0.00016 0.00005 -0.00011 -0.00012 D49 -3.14133 -0.00003 -0.00051 0.00000 -0.00051 3.14135 D50 -3.14143 -0.00006 -0.00089 -0.00008 -0.00096 3.14079 D51 -0.00008 -0.00004 -0.00071 0.00008 -0.00062 -0.00070 D52 0.00071 -0.00002 0.00009 -0.00038 -0.00029 0.00042 D53 -3.14112 0.00001 0.00027 -0.00022 0.00005 -3.14108 D54 -0.00044 0.00001 0.00004 0.00021 0.00025 -0.00019 D55 3.14136 -0.00001 -0.00008 0.00004 -0.00003 3.14133 D56 3.14087 0.00004 0.00040 0.00026 0.00066 3.14153 D57 -0.00052 0.00002 0.00029 0.00009 0.00038 -0.00014 D58 0.00021 0.00000 0.00015 -0.00014 0.00000 0.00021 D59 -3.14130 -0.00001 -0.00010 -0.00017 -0.00027 -3.14157 D60 3.14159 0.00002 0.00026 0.00003 0.00029 -3.14131 D61 0.00008 0.00000 0.00001 -0.00000 0.00001 0.00009 D62 0.00048 -0.00002 -0.00021 -0.00019 -0.00040 0.00008 D63 3.14157 -0.00001 -0.00021 0.00007 -0.00013 3.14144 D64 -3.14119 -0.00000 0.00004 -0.00016 -0.00013 -3.14132 D65 -0.00010 0.00001 0.00004 0.00010 0.00014 0.00004 D66 -0.00094 0.00003 0.00009 0.00046 0.00055 -0.00039 D67 3.14090 0.00000 -0.00009 0.00029 0.00020 3.14109 D68 3.14116 0.00002 0.00009 0.00019 0.00028 3.14144 D69 -0.00019 -0.00001 -0.00010 0.00002 -0.00007 -0.00026 Item Value Threshold Converged? Maximum Force 0.006466 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.184423 0.001800 NO RMS Displacement 0.030633 0.001200 NO Predicted change in Energy=-5.463619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075858 -0.020531 0.005967 2 7 0 0.014669 0.136373 1.454519 3 6 0 1.320775 -0.069437 2.072680 4 1 0 1.495401 0.641486 2.886030 5 1 0 1.440887 -1.082898 2.482234 6 1 0 2.097706 0.095353 1.324357 7 6 0 -1.135704 -0.017734 2.225833 8 6 0 -2.417728 -0.103643 1.634817 9 6 0 -3.552155 -0.246536 2.420772 10 6 0 -3.470828 -0.309147 3.818239 11 6 0 -2.199593 -0.217728 4.416614 12 6 0 -1.062922 -0.077030 3.643129 13 1 0 -0.103286 -0.011016 4.141906 14 1 0 -2.129292 -0.260125 5.498073 15 7 0 -4.686083 -0.461246 4.506697 16 7 0 -4.590264 -0.491442 5.767664 17 6 0 -5.822606 -0.646940 6.450359 18 6 0 -7.078894 -0.759065 5.828175 19 6 0 -8.222064 -0.906878 6.604842 20 6 0 -8.132224 -0.945221 8.002309 21 6 0 -6.886289 -0.834089 8.622178 22 6 0 -5.736324 -0.685321 7.849025 23 1 0 -4.754344 -0.596120 8.304139 24 1 0 -6.810962 -0.863074 9.705879 25 1 0 -9.031326 -1.061099 8.601688 26 1 0 -9.192947 -0.993257 6.123337 27 1 0 -7.128960 -0.727349 4.745546 28 1 0 -4.533686 -0.315961 1.960906 29 1 0 -2.533387 -0.045448 0.559895 30 1 0 -0.817414 0.657467 -0.419702 31 1 0 0.885342 0.221185 -0.447162 32 1 0 -0.352022 -1.041957 -0.293243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459835 0.000000 3 C 2.494851 1.459587 0.000000 4 H 3.346922 2.120597 1.094278 0.000000 5 H 3.092093 2.139373 1.099665 1.771870 0.000000 6 H 2.544791 2.087503 1.091222 1.760641 1.777742 7 C 2.459896 1.393568 2.461791 2.791620 2.799845 8 C 2.853842 2.450850 3.764212 4.175323 4.070130 9 C 4.238750 3.715171 4.888556 5.146151 5.062978 10 C 5.112977 4.234896 5.105281 5.141609 5.148644 11 C 4.899280 3.715151 4.231903 4.090711 4.212296 12 C 3.769143 2.448828 2.854537 2.763057 2.937432 13 H 4.136041 2.694009 2.512580 2.135131 2.507571 14 H 5.868324 4.593921 4.865454 4.557858 4.745357 15 N 6.457939 5.636488 6.493096 6.484853 6.482642 16 N 7.334765 6.340566 6.983650 6.828078 6.893377 17 C 8.657233 7.723067 8.397944 8.241219 8.288208 18 C 9.137070 8.381486 9.226796 9.172584 9.158976 19 C 10.521000 9.770259 10.597527 10.519321 10.507116 20 C 11.388660 10.507867 11.193154 11.017491 11.051454 21 C 11.012853 9.997016 10.527892 10.263208 10.349042 22 C 9.695174 8.639375 9.140466 8.870715 8.970667 23 H 9.543542 8.378384 8.718690 8.363426 8.515422 24 H 11.838911 10.755141 11.181267 10.852175 10.969156 25 H 12.456709 11.590771 12.279141 12.098740 12.129114 26 H 11.022238 10.385283 11.304849 11.286865 11.240288 27 H 8.526984 7.912541 8.886793 8.928108 8.870810 28 H 4.876607 4.598757 5.860715 6.174338 6.046114 29 H 2.519307 2.706659 4.140490 4.702544 4.535035 30 H 1.091228 2.115799 3.363363 4.034505 4.068172 31 H 1.089797 2.093240 2.573648 3.414527 3.254323 32 H 1.099593 2.139531 3.056409 4.044098 3.304462 6 7 8 9 10 6 H 0.000000 7 C 3.358629 0.000000 8 C 4.530466 1.414307 0.000000 9 C 5.765409 2.435075 1.387469 0.000000 10 C 6.114870 2.841388 2.432814 1.401231 0.000000 11 C 5.303476 2.443641 2.792668 2.411149 1.407994 12 C 3.923773 1.420402 2.422710 2.778339 2.425397 13 H 3.576907 2.176527 3.413314 3.861666 3.396171 14 H 5.950948 3.428342 3.877168 3.390355 2.150340 15 N 7.513779 4.243140 3.677093 2.383899 1.404974 16 N 8.050854 4.970206 4.685160 3.512739 2.255355 17 C 9.463521 6.341101 5.922652 4.642503 3.545845 18 C 10.257894 6.989131 6.303991 4.930615 4.154565 19 C 11.635534 8.377518 7.683532 6.304803 5.540459 20 C 12.260886 9.120264 8.597016 7.253878 6.296003 21 C 11.611814 8.639959 8.326152 7.065345 5.917665 22 C 10.225105 7.296004 7.068792 5.867628 4.639097 23 H 9.805411 7.097527 7.083938 6.015104 4.674726 24 H 12.269184 9.427314 9.220591 8.004544 6.791733 25 H 13.347369 10.202009 9.653688 8.299912 7.373327 26 H 12.316417 9.003408 8.175685 6.788602 6.206781 27 H 9.874854 6.540002 5.679909 4.292935 3.796936 28 H 6.674559 3.421317 2.151440 1.086140 2.139954 29 H 4.695876 2.174773 1.082692 2.131006 3.400756 30 H 3.443201 2.748829 2.713179 4.045284 5.092651 31 H 2.150334 3.359555 3.917961 5.304261 6.119731 32 H 3.148216 2.830005 2.977412 4.270763 5.212316 11 12 13 14 15 11 C 0.000000 12 C 1.382062 0.000000 13 H 2.124311 1.083531 0.000000 14 H 1.084570 2.147437 2.450703 0.000000 15 N 2.500010 3.744417 4.619286 2.749628 0.000000 16 N 2.759631 4.138541 4.796547 2.486477 1.264963 17 C 4.176908 5.555170 6.200320 3.833672 2.259200 18 C 5.108143 6.436731 7.215413 4.985626 2.749645 19 C 6.444643 7.791900 8.531306 6.226163 4.135694 20 C 6.970120 8.350523 8.957639 6.540317 4.932487 21 C 6.327068 7.699069 8.170643 5.720007 4.681570 22 C 4.950612 6.316666 6.777060 4.326482 3.510609 23 H 4.667203 5.968338 6.268881 3.857175 3.800450 24 H 7.046809 8.391350 8.756524 6.323544 5.630992 25 H 8.055972 9.436691 10.035049 7.609997 6.000826 26 H 7.240259 8.549164 9.354828 7.129071 4.817508 27 H 4.966545 6.199601 7.087849 5.077527 2.468909 28 H 3.389417 3.864345 4.947545 4.277357 2.554483 29 H 3.874969 3.416079 4.328670 4.959333 4.514890 30 H 5.105521 4.135983 4.665310 6.130503 6.362981 31 H 5.776312 4.540390 4.700090 6.683225 7.486468 32 H 5.125975 4.114788 4.560181 6.108133 6.493129 16 17 18 19 20 16 N 0.000000 17 C 1.417363 0.000000 18 C 2.503710 1.406394 0.000000 19 C 3.750124 2.418436 1.389927 0.000000 20 C 4.212486 2.798546 2.423018 1.400878 0.000000 21 C 3.679319 2.425540 2.801638 2.420586 1.396045 22 C 2.383927 1.401851 2.427297 2.788545 2.414825 23 H 2.543931 2.140156 3.400071 3.874180 3.409259 24 H 4.536425 3.409102 3.888341 3.407281 2.157460 25 H 5.298984 3.885309 3.405229 2.160112 1.086768 26 H 4.643599 3.403833 2.147367 1.087162 2.158235 27 H 2.746881 2.149282 1.084250 2.164275 3.414749 28 H 3.811220 4.682525 4.650827 5.959820 7.060028 29 H 5.616984 6.773353 6.994688 8.345327 9.356607 30 H 7.337431 8.599486 8.958162 10.325708 11.269664 31 H 8.313492 9.660538 10.186746 11.573596 12.412516 32 H 7.416222 8.692495 9.099593 10.466106 11.373526 21 22 23 24 25 21 C 0.000000 22 C 1.393670 0.000000 23 H 2.168632 1.085988 0.000000 24 H 1.086703 2.152754 2.503161 0.000000 25 H 2.157113 3.400698 4.312460 2.487663 0.000000 26 H 3.404440 3.875702 4.961332 4.304116 2.484542 27 H 3.885686 3.401880 4.280141 4.972368 4.312796 28 H 7.083483 6.021023 6.353250 8.091349 8.055059 29 H 9.196201 7.987469 8.075222 10.129915 10.388704 30 H 10.991432 9.714454 9.652787 11.864319 12.321010 31 H 11.990195 10.653400 10.443147 12.786436 13.485778 32 H 11.055522 9.768031 9.669239 11.905139 12.427810 26 27 28 29 30 26 H 0.000000 27 H 2.495808 0.000000 28 H 6.284367 3.828695 0.000000 29 H 8.729259 6.253316 2.457072 0.000000 30 H 10.755733 8.272431 4.519462 2.097204 0.000000 31 H 12.092073 9.596508 5.954257 3.573929 1.757974 32 H 10.924139 8.450755 4.805681 2.545433 1.766529 31 32 31 H 0.000000 32 H 1.774905 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.495404 -1.026054 0.097074 2 7 0 4.647997 0.143505 -0.115415 3 6 0 5.228204 1.453572 0.162934 4 1 0 4.900769 2.199927 -0.567262 5 1 0 4.968773 1.828029 1.163804 6 1 0 6.314781 1.383209 0.091068 7 6 0 3.263114 -0.008592 -0.083867 8 6 0 2.658498 -1.287083 -0.070970 9 6 0 1.277334 -1.417535 -0.050007 10 6 0 0.436659 -0.296529 -0.042318 11 6 0 1.028810 0.980743 -0.061853 12 6 0 2.403486 1.122148 -0.081001 13 1 0 2.820011 2.122325 -0.094815 14 1 0 0.384372 1.853091 -0.061370 15 7 0 -0.944281 -0.553755 -0.014141 16 7 0 -1.683468 0.472611 -0.031677 17 6 0 -3.074019 0.199927 -0.001175 18 6 0 -3.641297 -1.086287 0.041170 19 6 0 -5.023584 -1.229553 0.066767 20 6 0 -5.855668 -0.102680 0.050937 21 6 0 -5.294876 1.175086 0.008887 22 6 0 -3.909586 1.325428 -0.017294 23 1 0 -3.445995 2.306929 -0.050585 24 1 0 -5.935761 2.052600 -0.003702 25 1 0 -6.935439 -0.224131 0.071194 26 1 0 -5.461533 -2.224072 0.099250 27 1 0 -2.981621 -1.946686 0.052931 28 1 0 0.818853 -2.402067 -0.036174 29 1 0 3.265558 -2.183352 -0.090958 30 1 0 5.262663 -1.818011 -0.616659 31 1 0 6.539510 -0.750683 -0.050136 32 1 0 5.388448 -1.449171 1.106350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0573941 0.1571620 0.1463820 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1051.7373880885 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 3.99D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000454 -0.000145 0.000160 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.732088847 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0097 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 0.000180440 -0.001684526 0.003429796 2 7 -0.003094982 -0.000334327 0.000860934 3 6 -0.001821470 0.000336114 -0.001490045 4 1 -0.000791913 0.001309977 0.000067404 5 1 0.000087658 -0.001155351 -0.000141491 6 1 0.000030210 -0.000104600 -0.000527522 7 6 0.004890103 0.001291245 -0.002795947 8 6 -0.000543077 0.000592045 0.000020815 9 6 0.000193970 0.000200075 -0.000635029 10 6 0.000327802 -0.000048035 0.000386885 11 6 -0.000747610 0.000337428 0.000008577 12 6 0.000717240 -0.000577861 0.000180082 13 1 0.000074352 -0.000341855 -0.000163974 14 1 0.000009975 -0.000130480 -0.000034145 15 7 -0.000168557 0.000233662 -0.000208802 16 7 0.000064274 -0.000311187 0.000569168 17 6 -0.000056076 0.000122480 -0.000103048 18 6 0.000215899 -0.000002041 -0.000001866 19 6 -0.000107233 -0.000027387 0.000192362 20 6 -0.000013381 0.000003792 -0.000043838 21 6 -0.000153008 -0.000021839 0.000027020 22 6 0.000065879 0.000009916 -0.000106043 23 1 -0.000010685 -0.000002194 -0.000012425 24 1 0.000002796 0.000000681 0.000023757 25 1 -0.000030785 -0.000005660 0.000018895 26 1 -0.000021818 -0.000006589 -0.000011311 27 1 0.000003988 0.000006348 -0.000017683 28 1 -0.000048049 0.000082200 0.000030717 29 1 0.000008917 -0.001238040 -0.000142779 30 1 -0.000975194 0.002686633 0.000328473 31 1 0.001734938 0.000480533 0.000488081 32 1 -0.000024602 -0.001701161 -0.000197021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004890103 RMS 0.000958496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005437511 RMS 0.000765862 Search for a local minimum. Step number 9 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -6.15D-04 DEPred=-5.46D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.6171D+00 6.4393D-01 Trust test= 1.13D+00 RLast= 2.15D-01 DXMaxT set to 9.62D-01 ITU= 1 0 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00708 0.01185 0.01466 0.01579 Eigenvalues --- 0.01664 0.01910 0.01938 0.01975 0.02012 Eigenvalues --- 0.02029 0.02045 0.02100 0.02111 0.02113 Eigenvalues --- 0.02116 0.02134 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02181 0.02198 0.03153 0.05789 Eigenvalues --- 0.07180 0.07380 0.07617 0.09141 0.15688 Eigenvalues --- 0.15868 0.15978 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16048 0.16052 0.16271 0.17278 0.21991 Eigenvalues --- 0.22000 0.22000 0.22956 0.23463 0.23502 Eigenvalues --- 0.23900 0.24051 0.24998 0.25000 0.25000 Eigenvalues --- 0.25232 0.29340 0.31460 0.31680 0.32291 Eigenvalues --- 0.32840 0.33360 0.35132 0.35181 0.35186 Eigenvalues --- 0.35241 0.35278 0.35434 0.35482 0.35505 Eigenvalues --- 0.35668 0.37167 0.39570 0.39903 0.41387 Eigenvalues --- 0.41953 0.42279 0.42911 0.43873 0.44107 Eigenvalues --- 0.44994 0.45284 0.45402 0.46183 0.46335 Eigenvalues --- 0.46555 0.47143 0.48885 0.50482 0.77491 RFO step: Lambda=-2.77041553D-04 EMin= 2.73533068D-03 Quartic linear search produced a step of 0.35261. Iteration 1 RMS(Cart)= 0.01821976 RMS(Int)= 0.00014219 Iteration 2 RMS(Cart)= 0.00026675 RMS(Int)= 0.00004819 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 -0.00405 -0.00170 -0.00593 -0.00764 2.75105 R2 2.06212 0.00220 0.00346 0.00366 0.00712 2.06924 R3 2.05942 0.00143 0.00491 -0.00054 0.00438 2.06379 R4 2.07793 0.00164 0.00365 0.00104 0.00469 2.08262 R5 2.75822 -0.00317 -0.00094 -0.00417 -0.00511 2.75311 R6 2.63346 -0.00544 -0.00240 -0.01021 -0.01262 2.62084 R7 2.06789 0.00077 0.00142 0.00132 0.00275 2.07063 R8 2.07807 0.00102 0.00122 0.00156 0.00278 2.08085 R9 2.06211 0.00037 0.00301 -0.00152 0.00149 2.06360 R10 2.67265 0.00049 0.00045 0.00053 0.00098 2.67364 R11 2.68417 0.00021 0.00114 0.00009 0.00122 2.68539 R12 2.62194 -0.00016 -0.00030 -0.00043 -0.00073 2.62121 R13 2.04599 0.00007 0.00038 0.00049 0.00087 2.04686 R14 2.64794 0.00053 0.00027 0.00106 0.00133 2.64928 R15 2.05251 0.00003 0.00002 0.00003 0.00005 2.05256 R16 2.66072 -0.00021 -0.00038 -0.00010 -0.00047 2.66025 R17 2.65502 0.00034 -0.00015 0.00065 0.00050 2.65552 R18 2.61172 0.00055 0.00037 0.00057 0.00094 2.61266 R19 2.04954 -0.00003 0.00003 -0.00007 -0.00004 2.04950 R20 2.04758 -0.00003 -0.00039 0.00030 -0.00009 2.04749 R21 2.39043 0.00054 0.00023 0.00045 0.00069 2.39112 R22 2.67843 0.00007 0.00010 0.00012 0.00022 2.67865 R23 2.65770 -0.00007 -0.00002 -0.00012 -0.00013 2.65757 R24 2.64911 -0.00002 0.00001 -0.00003 -0.00002 2.64909 R25 2.62658 0.00021 0.00010 0.00024 0.00034 2.62692 R26 2.04894 0.00002 -0.00000 0.00004 0.00004 2.04897 R27 2.64727 -0.00008 -0.00005 -0.00011 -0.00016 2.64711 R28 2.05444 0.00003 0.00002 0.00004 0.00006 2.05450 R29 2.63814 -0.00003 -0.00002 -0.00002 -0.00004 2.63810 R30 2.05369 0.00004 0.00002 0.00006 0.00008 2.05377 R31 2.63365 0.00018 0.00008 0.00019 0.00027 2.63393 R32 2.05357 0.00002 0.00002 0.00004 0.00006 2.05363 R33 2.05222 -0.00002 -0.00000 -0.00002 -0.00002 2.05220 A1 1.94167 -0.00173 -0.00004 -0.00758 -0.00764 1.93403 A2 1.91139 -0.00164 -0.00194 -0.00523 -0.00720 1.90418 A3 1.96646 0.00053 -0.00089 0.00394 0.00305 1.96951 A4 1.87483 0.00092 -0.00049 0.00056 0.00001 1.87484 A5 1.87584 0.00144 0.00403 0.00610 0.01014 1.88598 A6 1.89063 0.00061 -0.00057 0.00248 0.00191 1.89253 A7 2.04944 -0.00133 -0.00536 0.00724 0.00154 2.05098 A8 2.07845 0.00119 0.00423 0.00103 0.00499 2.08344 A9 2.08137 0.00020 0.00710 -0.00153 0.00532 2.08669 A10 1.94549 -0.00160 0.00209 -0.00689 -0.00481 1.94068 A11 1.96647 0.00015 -0.00463 0.00279 -0.00184 1.96463 A12 1.90222 -0.00029 0.00167 -0.00080 0.00085 1.90307 A13 1.88020 0.00111 0.00221 0.00301 0.00523 1.88543 A14 1.87338 0.00067 0.00135 0.00199 0.00333 1.87671 A15 1.89316 0.00004 -0.00252 0.00006 -0.00248 1.89068 A16 2.12199 0.00025 -0.00168 -0.00091 -0.00258 2.11941 A17 2.11133 -0.00027 0.00286 -0.00078 0.00209 2.11342 A18 2.04978 0.00002 -0.00117 0.00168 0.00048 2.05027 A19 2.10678 -0.00003 0.00074 -0.00085 -0.00017 2.10661 A20 2.10419 0.00012 0.00023 -0.00065 -0.00047 2.10371 A21 2.07213 -0.00008 -0.00083 0.00160 0.00073 2.07286 A22 2.12010 0.00008 0.00023 -0.00016 0.00006 2.12016 A23 2.10090 0.00000 -0.00017 0.00040 0.00023 2.10113 A24 2.06219 -0.00008 -0.00006 -0.00024 -0.00030 2.06188 A25 2.06388 -0.00003 -0.00039 0.00048 0.00008 2.06396 A26 2.03011 -0.00003 0.00020 -0.00052 -0.00031 2.02980 A27 2.18920 0.00006 0.00018 0.00004 0.00022 2.18942 A28 2.10752 0.00011 0.00031 0.00023 0.00052 2.10804 A29 2.07117 -0.00005 -0.00011 -0.00006 -0.00016 2.07100 A30 2.10450 -0.00005 -0.00020 -0.00017 -0.00036 2.10414 A31 2.11828 -0.00014 0.00034 -0.00132 -0.00101 2.11728 A32 2.09689 -0.00008 0.00085 -0.00102 -0.00017 2.09672 A33 2.06801 0.00022 -0.00118 0.00234 0.00117 2.06918 A34 2.01034 0.00057 -0.00013 0.00189 0.00175 2.01210 A35 2.00083 -0.00032 -0.00004 -0.00091 -0.00095 1.99988 A36 2.18013 -0.00001 0.00008 -0.00003 0.00005 2.18018 A37 2.01536 0.00009 0.00005 0.00022 0.00027 2.01562 A38 2.08770 -0.00008 -0.00013 -0.00018 -0.00032 2.08738 A39 2.08974 0.00005 0.00007 0.00012 0.00019 2.08993 A40 2.07219 -0.00003 -0.00003 -0.00003 -0.00007 2.07213 A41 2.12126 -0.00002 -0.00004 -0.00009 -0.00013 2.12113 A42 2.10318 0.00002 0.00003 0.00005 0.00008 2.10326 A43 2.08916 -0.00001 -0.00004 -0.00007 -0.00012 2.08905 A44 2.09084 -0.00001 0.00001 0.00003 0.00004 2.09088 A45 2.09208 -0.00006 -0.00007 -0.00014 -0.00021 2.09187 A46 2.09444 0.00003 0.00004 0.00007 0.00010 2.09455 A47 2.09666 0.00003 0.00003 0.00007 0.00011 2.09677 A48 2.09276 0.00002 0.00003 0.00006 0.00009 2.09285 A49 2.09732 -0.00001 0.00001 0.00002 0.00003 2.09736 A50 2.09310 -0.00001 -0.00004 -0.00008 -0.00012 2.09298 A51 2.10092 0.00004 0.00007 0.00009 0.00016 2.10108 A52 2.06182 -0.00003 -0.00002 -0.00002 -0.00005 2.06178 A53 2.12045 -0.00001 -0.00005 -0.00007 -0.00012 2.12033 D1 -2.56604 0.00101 -0.00154 0.03891 0.03729 -2.52875 D2 0.98168 0.00082 -0.01802 0.02168 0.00368 0.98536 D3 -0.49618 0.00003 -0.00342 0.03161 0.02816 -0.46802 D4 3.05154 -0.00015 -0.01990 0.01438 -0.00545 3.04609 D5 1.60925 0.00001 -0.00609 0.03371 0.02757 1.63682 D6 -1.12622 -0.00017 -0.02257 0.01648 -0.00604 -1.13226 D7 2.47398 -0.00051 0.01544 -0.03180 -0.01634 2.45765 D8 -1.69290 -0.00013 0.01654 -0.03091 -0.01435 -1.70725 D9 0.40941 -0.00018 0.01149 -0.02959 -0.01808 0.39133 D10 -1.07444 -0.00009 0.03119 -0.01392 0.01726 -1.05718 D11 1.04187 0.00029 0.03230 -0.01303 0.01924 1.06111 D12 -3.13901 0.00024 0.02725 -0.01171 0.01552 -3.12350 D13 -0.18339 0.00001 0.00985 0.00666 0.01665 -0.16674 D14 2.97265 -0.00017 0.00911 0.00759 0.01685 2.98950 D15 -2.91137 0.00018 -0.00368 -0.01295 -0.01677 -2.92814 D16 0.24467 -0.00001 -0.00441 -0.01202 -0.01657 0.22810 D17 -3.13278 0.00024 0.00381 0.01144 0.01525 -3.11753 D18 -0.00586 0.00057 0.01055 0.01948 0.03004 0.02418 D19 -0.00515 0.00041 0.00456 0.01052 0.01508 0.00993 D20 3.12177 0.00074 0.01130 0.01856 0.02987 -3.13154 D21 3.13140 -0.00021 -0.00382 -0.01023 -0.01404 3.11735 D22 -0.00928 -0.00018 -0.00122 -0.00918 -0.01039 -0.01967 D23 0.00367 -0.00038 -0.00452 -0.00931 -0.01383 -0.01015 D24 -3.13700 -0.00036 -0.00192 -0.00826 -0.01018 3.13601 D25 0.00118 -0.00018 -0.00127 -0.00480 -0.00607 -0.00489 D26 -3.13732 -0.00006 -0.00016 -0.00302 -0.00318 -3.14050 D27 -3.12600 -0.00051 -0.00792 -0.01268 -0.02059 3.13659 D28 0.01868 -0.00038 -0.00680 -0.01090 -0.01770 0.00098 D29 0.00434 -0.00009 -0.00219 -0.00255 -0.00473 -0.00039 D30 -3.13629 0.00005 -0.00097 -0.00025 -0.00122 -3.13751 D31 -3.14028 -0.00022 -0.00328 -0.00428 -0.00756 3.13535 D32 0.00228 -0.00007 -0.00206 -0.00198 -0.00405 -0.00177 D33 -0.00582 0.00012 0.00224 0.00381 0.00605 0.00023 D34 3.13600 0.00021 0.00234 0.00613 0.00848 -3.13871 D35 3.13472 -0.00004 0.00091 0.00128 0.00218 3.13690 D36 -0.00665 0.00005 0.00100 0.00361 0.00461 -0.00204 D37 -3.12063 -0.00028 -0.00516 -0.00881 -0.01397 -3.13460 D38 0.02200 -0.00012 -0.00385 -0.00632 -0.01017 0.01183 D39 0.00182 0.00012 0.00115 0.00224 0.00340 0.00522 D40 -3.14068 0.00009 -0.00141 0.00121 -0.00019 -3.14087 D41 -3.14001 0.00003 0.00105 -0.00013 0.00093 -3.13908 D42 0.00068 0.00000 -0.00151 -0.00116 -0.00267 -0.00198 D43 -3.14024 -0.00009 0.00862 -0.00319 0.00543 -3.13481 D44 -0.00343 0.00004 -0.00014 0.00182 0.00168 -0.00174 D45 3.13946 0.00002 0.00011 0.00115 0.00126 3.14072 D46 -3.14037 -0.00002 0.00022 -0.00072 -0.00049 -3.14087 D47 0.00110 -0.00002 0.00008 -0.00061 -0.00052 0.00057 D48 -0.00012 0.00000 -0.00004 -0.00002 -0.00005 -0.00017 D49 3.14135 0.00001 -0.00018 0.00010 -0.00008 3.14126 D50 3.14079 0.00002 -0.00034 0.00058 0.00024 3.14103 D51 -0.00070 0.00001 -0.00022 0.00048 0.00026 -0.00044 D52 0.00042 -0.00000 -0.00010 -0.00005 -0.00016 0.00026 D53 -3.14108 -0.00001 0.00002 -0.00016 -0.00014 -3.14122 D54 -0.00019 0.00000 0.00009 0.00006 0.00015 -0.00004 D55 3.14133 0.00000 -0.00001 0.00015 0.00014 3.14147 D56 3.14153 -0.00000 0.00023 -0.00005 0.00018 -3.14147 D57 -0.00014 -0.00000 0.00013 0.00004 0.00017 0.00003 D58 0.00021 -0.00000 0.00000 -0.00005 -0.00004 0.00017 D59 -3.14157 0.00000 -0.00010 0.00004 -0.00005 3.14156 D60 -3.14131 -0.00000 0.00010 -0.00013 -0.00003 -3.14134 D61 0.00009 -0.00000 0.00000 -0.00005 -0.00004 0.00005 D62 0.00008 0.00000 -0.00014 -0.00002 -0.00016 -0.00008 D63 3.14144 0.00000 -0.00005 0.00004 -0.00001 3.14143 D64 -3.14132 -0.00000 -0.00005 -0.00011 -0.00015 -3.14147 D65 0.00004 -0.00000 0.00005 -0.00005 -0.00000 0.00004 D66 -0.00039 0.00000 0.00019 0.00007 0.00026 -0.00013 D67 3.14109 0.00001 0.00007 0.00018 0.00025 3.14134 D68 3.14144 0.00000 0.00010 0.00001 0.00011 3.14155 D69 -0.00026 0.00000 -0.00003 0.00012 0.00010 -0.00017 Item Value Threshold Converged? Maximum Force 0.005438 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.103946 0.001800 NO RMS Displacement 0.018263 0.001200 NO Predicted change in Energy=-1.835902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081524 -0.011037 0.008213 2 7 0 0.009373 0.122730 1.454996 3 6 0 1.320187 -0.052929 2.066074 4 1 0 1.476511 0.662822 2.880869 5 1 0 1.465397 -1.066748 2.470534 6 1 0 2.090991 0.130665 1.314649 7 6 0 -1.132093 -0.038350 2.226082 8 6 0 -2.414398 -0.131356 1.635505 9 6 0 -3.548722 -0.263798 2.422757 10 6 0 -3.467107 -0.315886 3.821346 11 6 0 -2.195081 -0.230511 4.418341 12 6 0 -1.057421 -0.098510 3.643889 13 1 0 -0.096734 -0.036689 4.141077 14 1 0 -2.124113 -0.272858 5.499738 15 7 0 -4.683278 -0.456523 4.511161 16 7 0 -4.588110 -0.493480 5.772362 17 6 0 -5.822453 -0.644283 6.452734 18 6 0 -7.078394 -0.747006 5.828391 19 6 0 -8.223765 -0.891567 6.602748 20 6 0 -8.136525 -0.935747 8.000123 21 6 0 -6.890946 -0.833823 8.622238 22 6 0 -5.738817 -0.688613 7.851373 23 1 0 -4.757121 -0.606791 8.308461 24 1 0 -6.817362 -0.867332 9.705962 25 1 0 -9.037244 -1.048963 8.597655 26 1 0 -9.194293 -0.970789 6.119228 27 1 0 -7.126679 -0.710725 4.745804 28 1 0 -4.530585 -0.335788 1.963927 29 1 0 -2.527899 -0.100454 0.558758 30 1 0 -0.822855 0.683289 -0.400877 31 1 0 0.883666 0.242449 -0.435478 32 1 0 -0.354990 -1.029826 -0.310936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455794 0.000000 3 C 2.490249 1.456883 0.000000 4 H 3.336721 2.115965 1.095731 0.000000 5 H 3.093625 2.136863 1.101137 1.777614 0.000000 6 H 2.539031 2.086360 1.092010 1.764602 1.777986 7 C 2.454259 1.386890 2.457538 2.779426 2.804339 8 C 2.846902 2.443728 3.760141 4.161829 4.077381 9 C 4.232656 3.707560 4.886509 5.130445 5.078228 10 C 5.108336 4.228227 5.105714 5.126571 5.168954 11 C 4.895358 3.710231 4.233416 4.079517 4.229935 12 C 3.765391 2.445045 2.853874 2.753659 2.945990 13 H 4.132971 2.692898 2.512681 2.133668 2.508383 14 H 5.864944 4.590009 4.868431 4.549557 4.763499 15 N 6.453769 5.629978 6.494839 6.469451 6.507130 16 N 7.332631 6.336893 6.988464 6.817434 6.919223 17 C 8.653965 7.718541 8.402963 8.230530 8.315597 18 C 9.130844 8.373736 9.228918 9.157615 9.185521 19 C 10.514719 9.762822 10.600554 10.505421 10.534977 20 C 11.384584 10.503081 11.199183 11.007845 11.081084 21 C 11.011205 9.994936 10.536403 10.257564 10.379122 22 C 9.694288 8.637916 9.148951 8.865283 8.999839 23 H 9.545169 8.379836 8.729710 8.362348 8.544746 24 H 11.838542 10.754671 11.191552 10.849498 10.999785 25 H 12.452338 11.585841 12.285358 12.089289 12.159252 26 H 11.014000 10.375852 11.305964 11.270392 11.267261 27 H 8.518717 7.902360 8.886124 8.909518 8.895357 28 H 4.870773 4.591347 5.858496 6.158183 6.061580 29 H 2.509152 2.700148 4.133041 4.691491 4.531559 30 H 1.094996 2.109762 3.349701 4.007163 4.067398 31 H 1.092112 2.086292 2.556475 3.395046 3.239956 32 H 1.102076 2.140014 3.067690 4.050564 3.324417 6 7 8 9 10 6 H 0.000000 7 C 3.353737 0.000000 8 C 4.524393 1.414827 0.000000 9 C 5.761065 2.435078 1.387083 0.000000 10 C 6.113542 2.841511 2.433137 1.401936 0.000000 11 C 5.304128 2.443946 2.793226 2.411598 1.407743 12 C 3.923057 1.421046 2.424062 2.779400 2.425970 13 H 3.578106 2.176965 3.414443 3.862697 3.396998 14 H 5.953562 3.428691 3.877704 3.390782 2.149996 15 N 7.513535 4.243509 3.677357 2.384490 1.405238 16 N 8.054263 4.972655 4.687190 3.514673 2.257133 17 C 9.466946 6.342808 5.923144 4.642772 3.546787 18 C 10.257768 6.988370 6.301760 4.928530 4.153972 19 C 11.636285 8.377051 7.681157 6.302574 5.540162 20 C 12.265190 9.121783 8.596403 7.253031 6.296814 21 C 11.619221 8.643377 8.327508 7.066042 5.919416 22 C 10.232588 7.299907 7.071019 5.869144 4.641196 23 H 9.816002 7.103470 7.088212 6.018254 4.677923 24 H 12.278798 9.431759 9.222799 8.005830 6.793894 25 H 13.351828 10.203416 9.652753 8.298778 7.374073 26 H 12.314822 9.001394 8.171622 6.784998 6.205628 27 H 9.871485 6.537289 5.675846 4.289297 3.795127 28 H 6.669664 3.421541 2.151256 1.086169 2.140418 29 H 4.686036 2.175339 1.083153 2.131491 3.401912 30 H 3.426212 2.741770 2.709890 4.037355 5.081101 31 H 2.129102 3.350528 3.912279 5.298289 6.112407 32 H 3.157862 2.832556 2.972715 4.273149 5.222139 11 12 13 14 15 11 C 0.000000 12 C 1.382560 0.000000 13 H 2.125443 1.083484 0.000000 14 H 1.084550 2.147651 2.451939 0.000000 15 N 2.500164 3.745287 4.620564 2.749608 0.000000 16 N 2.762085 4.141517 4.800231 2.488831 1.265326 17 C 4.179448 5.558148 6.204578 3.837170 2.258911 18 C 5.108987 6.437757 7.217698 4.987758 2.748828 19 C 6.446212 7.793605 8.534593 6.229380 4.135099 20 C 6.973325 8.354128 8.963191 6.545261 4.932284 21 C 6.331499 7.704198 8.177869 5.726027 4.681571 22 C 4.955161 6.321915 6.784129 4.332334 3.510704 23 H 4.673186 5.975313 6.277844 3.864346 3.800989 24 H 7.051946 8.397424 8.764973 6.330269 5.631077 25 H 8.059263 9.440378 10.040842 7.615170 6.000620 26 H 7.240856 8.549671 9.356881 7.131502 4.816597 27 H 4.965732 6.198784 7.088029 5.077973 2.467769 28 H 3.389663 3.865417 4.948584 4.277503 2.554661 29 H 3.876089 3.417652 4.329855 4.960449 4.515965 30 H 5.093417 4.126301 4.655638 6.117577 6.350602 31 H 5.767317 4.530487 4.688706 6.673760 7.479884 32 H 5.137208 4.123275 4.568745 6.121007 6.505027 16 17 18 19 20 16 N 0.000000 17 C 1.417480 0.000000 18 C 2.503782 1.406323 0.000000 19 C 3.750466 2.418667 1.390108 0.000000 20 C 4.213047 2.798981 2.423156 1.400792 0.000000 21 C 3.679766 2.425768 2.801474 2.420347 1.396024 22 C 2.384217 1.401838 2.427001 2.788408 2.414997 23 H 2.544249 2.140107 3.399811 3.874038 3.409348 24 H 4.536798 3.409264 3.888209 3.407123 2.157489 25 H 5.299588 3.885786 3.405451 2.160134 1.086811 26 H 4.643820 3.403989 2.147486 1.087196 2.158209 27 H 2.746880 2.149193 1.084270 2.164380 3.414823 28 H 3.812132 4.681184 4.646989 5.955428 7.056799 29 H 5.619662 6.774127 6.992429 8.342575 9.355657 30 H 7.326036 8.586641 8.943225 10.310402 11.255569 31 H 8.307780 9.654315 10.178874 11.565808 12.406102 32 H 7.430577 8.705689 9.109087 10.475483 11.385729 21 22 23 24 25 21 C 0.000000 22 C 1.393815 0.000000 23 H 2.168687 1.085979 0.000000 24 H 1.086735 2.152835 2.503094 0.000000 25 H 2.157194 3.400943 4.312609 2.487812 0.000000 26 H 3.404296 3.875599 4.961223 4.304087 2.484628 27 H 3.885546 3.401648 4.279969 4.972260 4.312936 28 H 7.081839 6.020492 6.354359 8.090178 8.051394 29 H 9.197484 7.989878 8.079834 10.132074 10.387257 30 H 10.979069 9.703010 9.643408 11.852709 12.306521 31 H 11.985207 10.648758 10.440123 12.782263 13.479232 32 H 11.070625 9.783931 9.687710 11.921698 12.439650 26 27 28 29 30 26 H 0.000000 27 H 2.495787 0.000000 28 H 6.278529 3.823496 0.000000 29 H 8.724513 6.249205 2.457770 0.000000 30 H 10.739121 8.256500 4.514208 2.107682 0.000000 31 H 12.083103 9.587484 5.950262 3.569995 1.762882 32 H 10.930863 8.457435 4.805443 2.518260 1.778131 31 32 31 H 0.000000 32 H 1.780018 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.490981 -1.028795 0.078867 2 7 0 4.642859 0.139351 -0.109441 3 6 0 5.234158 1.447443 0.139090 4 1 0 4.891551 2.183320 -0.596935 5 1 0 4.998156 1.834030 1.142761 6 1 0 6.319592 1.371011 0.047017 7 6 0 3.264334 -0.007223 -0.068834 8 6 0 2.658548 -1.285637 -0.048435 9 6 0 1.277541 -1.414778 -0.036506 10 6 0 0.437345 -0.292507 -0.038310 11 6 0 1.030525 0.984085 -0.052165 12 6 0 2.405818 1.125164 -0.063949 13 1 0 2.823852 2.124708 -0.073748 14 1 0 0.386694 1.856856 -0.050897 15 7 0 -0.944166 -0.549015 -0.020271 16 7 0 -1.684533 0.477048 -0.030233 17 6 0 -3.074699 0.201458 -0.003045 18 6 0 -3.639555 -1.086004 0.030487 19 6 0 -5.021738 -1.232318 0.054200 20 6 0 -5.856191 -0.107230 0.044997 21 6 0 -5.297868 1.171849 0.011570 22 6 0 -3.912721 1.325194 -0.012426 23 1 0 -3.451222 2.307879 -0.038833 24 1 0 -5.940442 2.048226 0.004132 25 1 0 -6.935766 -0.231027 0.063670 26 1 0 -5.457538 -2.228012 0.080000 27 1 0 -2.978198 -1.945193 0.037039 28 1 0 0.817876 -2.398746 -0.019831 29 1 0 3.266007 -2.182393 -0.041736 30 1 0 5.248375 -1.807549 -0.651681 31 1 0 6.532941 -0.743490 -0.081225 32 1 0 5.400135 -1.465517 1.086633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0624240 0.1571554 0.1463738 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1051.9706041679 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.00D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000157 -0.000038 0.000027 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.732323555 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0097 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 0.000208761 0.000060860 0.000518491 2 7 -0.000282144 -0.000514787 0.000053273 3 6 -0.000618997 -0.000031039 -0.000178163 4 1 -0.000245241 0.000241844 -0.000393320 5 1 0.000170827 -0.000057410 0.000040914 6 1 -0.000289813 0.000027615 0.000073733 7 6 0.001651017 0.000920344 -0.000719210 8 6 -0.000762944 -0.000076852 -0.000050398 9 6 0.000084411 0.000022934 -0.000196659 10 6 -0.000150432 0.000175452 0.000292850 11 6 -0.000146252 0.000123053 -0.000128948 12 6 0.000046465 -0.000125248 0.000133793 13 1 0.000028867 -0.000323977 -0.000072700 14 1 -0.000000861 -0.000036154 0.000015902 15 7 0.000041521 -0.000130602 -0.000206742 16 7 0.000179276 -0.000369298 0.000062980 17 6 -0.000047179 0.000344456 -0.000029018 18 6 0.000044450 -0.000013648 0.000003447 19 6 -0.000018962 -0.000014828 0.000054056 20 6 -0.000017064 0.000011582 -0.000007348 21 6 -0.000028092 -0.000026363 0.000000150 22 6 0.000006382 0.000003809 -0.000021241 23 1 -0.000002524 0.000002523 -0.000001587 24 1 0.000001740 0.000000082 0.000005766 25 1 -0.000006003 -0.000004777 0.000005336 26 1 -0.000003936 -0.000003977 -0.000005335 27 1 0.000002520 -0.000004493 0.000002723 28 1 -0.000033674 0.000030458 0.000044880 29 1 -0.000077825 -0.000427274 0.000281783 30 1 0.000261842 0.000267033 0.000162867 31 1 0.000006645 -0.000229267 0.000250333 32 1 -0.000002779 0.000157948 0.000007391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651017 RMS 0.000279280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097841 RMS 0.000237594 Search for a local minimum. Step number 10 out of a maximum of 165 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 8 9 10 DE= -2.35D-04 DEPred=-1.84D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.6171D+00 3.1186D-01 Trust test= 1.28D+00 RLast= 1.04D-01 DXMaxT set to 9.62D-01 ITU= 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00277 0.00691 0.00883 0.01466 0.01573 Eigenvalues --- 0.01666 0.01881 0.01937 0.01975 0.02023 Eigenvalues --- 0.02042 0.02045 0.02100 0.02109 0.02112 Eigenvalues --- 0.02116 0.02133 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02182 0.02201 0.03199 0.05811 Eigenvalues --- 0.07198 0.07495 0.07758 0.08964 0.15687 Eigenvalues --- 0.15923 0.15964 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16046 0.16069 0.16387 0.17186 0.21985 Eigenvalues --- 0.22000 0.22000 0.22984 0.23471 0.23493 Eigenvalues --- 0.23913 0.24223 0.24994 0.25000 0.25001 Eigenvalues --- 0.25233 0.30795 0.31534 0.31820 0.32299 Eigenvalues --- 0.33119 0.34654 0.35132 0.35181 0.35186 Eigenvalues --- 0.35241 0.35278 0.35434 0.35483 0.35648 Eigenvalues --- 0.36123 0.37263 0.39122 0.39654 0.41388 Eigenvalues --- 0.41952 0.42823 0.42911 0.43098 0.44275 Eigenvalues --- 0.44418 0.45284 0.45402 0.46053 0.46255 Eigenvalues --- 0.46659 0.47036 0.48304 0.49859 0.77493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-1.15623454D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.85506 -0.85506 Iteration 1 RMS(Cart)= 0.01739946 RMS(Int)= 0.00013689 Iteration 2 RMS(Cart)= 0.00020637 RMS(Int)= 0.00004681 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75105 -0.00099 -0.00653 0.00277 -0.00375 2.74730 R2 2.06924 -0.00007 0.00609 -0.00431 0.00178 2.07102 R3 2.06379 -0.00015 0.00374 -0.00227 0.00147 2.06527 R4 2.08262 -0.00015 0.00401 -0.00339 0.00062 2.08325 R5 2.75311 -0.00110 -0.00437 0.00125 -0.00312 2.74999 R6 2.62084 -0.00096 -0.01079 0.00630 -0.00449 2.61635 R7 2.07063 -0.00017 0.00235 -0.00156 0.00079 2.07142 R8 2.08085 0.00009 0.00238 -0.00211 0.00027 2.08112 R9 2.06360 -0.00025 0.00127 -0.00100 0.00028 2.06388 R10 2.67364 0.00077 0.00084 0.00121 0.00205 2.67569 R11 2.68539 0.00010 0.00104 0.00014 0.00118 2.68656 R12 2.62121 -0.00006 -0.00062 0.00021 -0.00041 2.62080 R13 2.04686 -0.00028 0.00075 -0.00113 -0.00038 2.04648 R14 2.64928 0.00002 0.00114 -0.00078 0.00037 2.64964 R15 2.05256 0.00001 0.00005 -0.00002 0.00003 2.05259 R16 2.66025 -0.00012 -0.00041 -0.00022 -0.00062 2.65963 R17 2.65552 -0.00018 0.00043 -0.00077 -0.00035 2.65517 R18 2.61266 0.00007 0.00081 -0.00032 0.00048 2.61314 R19 2.04950 0.00002 -0.00003 0.00011 0.00007 2.04958 R20 2.04749 -0.00003 -0.00008 -0.00034 -0.00041 2.04707 R21 2.39112 0.00008 0.00059 -0.00037 0.00021 2.39133 R22 2.67865 0.00003 0.00019 0.00001 0.00020 2.67885 R23 2.65757 -0.00002 -0.00011 0.00006 -0.00006 2.65751 R24 2.64909 0.00000 -0.00002 0.00002 -0.00000 2.64909 R25 2.62692 0.00005 0.00029 -0.00011 0.00018 2.62710 R26 2.04897 -0.00000 0.00003 -0.00005 -0.00001 2.04896 R27 2.64711 -0.00002 -0.00014 0.00005 -0.00009 2.64703 R28 2.05450 0.00001 0.00005 -0.00002 0.00003 2.05453 R29 2.63810 -0.00001 -0.00003 0.00001 -0.00003 2.63808 R30 2.05377 0.00001 0.00007 -0.00003 0.00004 2.05381 R31 2.63393 0.00004 0.00024 -0.00010 0.00013 2.63406 R32 2.05363 0.00001 0.00005 -0.00002 0.00003 2.05366 R33 2.05220 -0.00000 -0.00002 0.00001 -0.00001 2.05219 A1 1.93403 -0.00022 -0.00654 0.00564 -0.00092 1.93311 A2 1.90418 -0.00031 -0.00616 0.00450 -0.00169 1.90250 A3 1.96951 0.00019 0.00261 -0.00269 -0.00008 1.96942 A4 1.87484 0.00014 0.00001 0.00019 0.00014 1.87498 A5 1.88598 0.00019 0.00867 -0.00515 0.00353 1.88950 A6 1.89253 0.00002 0.00163 -0.00259 -0.00096 1.89157 A7 2.05098 -0.00038 0.00132 0.00120 0.00217 2.05316 A8 2.08344 0.00084 0.00426 0.00168 0.00563 2.08906 A9 2.08669 -0.00041 0.00455 -0.00145 0.00277 2.08946 A10 1.94068 -0.00059 -0.00411 0.00182 -0.00229 1.93838 A11 1.96463 0.00046 -0.00157 0.00197 0.00039 1.96502 A12 1.90307 -0.00026 0.00073 -0.00099 -0.00026 1.90281 A13 1.88543 0.00024 0.00447 -0.00117 0.00331 1.88874 A14 1.87671 0.00013 0.00285 -0.00257 0.00028 1.87699 A15 1.89068 0.00001 -0.00212 0.00071 -0.00141 1.88927 A16 2.11941 0.00090 -0.00221 0.00352 0.00132 2.12073 A17 2.11342 -0.00051 0.00179 -0.00146 0.00033 2.11375 A18 2.05027 -0.00038 0.00041 -0.00196 -0.00158 2.04869 A19 2.10661 0.00011 -0.00014 0.00090 0.00071 2.10732 A20 2.10371 0.00009 -0.00040 0.00057 0.00014 2.10386 A21 2.07286 -0.00020 0.00062 -0.00147 -0.00088 2.07198 A22 2.12016 0.00004 0.00005 0.00004 0.00009 2.12025 A23 2.10113 0.00004 0.00020 0.00026 0.00046 2.10159 A24 2.06188 -0.00007 -0.00026 -0.00030 -0.00056 2.06133 A25 2.06396 -0.00004 0.00007 -0.00026 -0.00020 2.06377 A26 2.02980 0.00004 -0.00027 0.00037 0.00010 2.02990 A27 2.18942 -0.00000 0.00019 -0.00012 0.00007 2.18949 A28 2.10804 0.00014 0.00045 0.00007 0.00050 2.10855 A29 2.07100 -0.00008 -0.00014 -0.00026 -0.00040 2.07060 A30 2.10414 -0.00006 -0.00031 0.00019 -0.00011 2.10402 A31 2.11728 0.00013 -0.00086 0.00121 0.00032 2.11760 A32 2.09672 -0.00012 -0.00015 -0.00025 -0.00038 2.09633 A33 2.06918 -0.00001 0.00100 -0.00094 0.00007 2.06925 A34 2.01210 -0.00018 0.00150 -0.00233 -0.00083 2.01127 A35 1.99988 -0.00005 -0.00082 0.00060 -0.00021 1.99966 A36 2.18018 0.00002 0.00004 0.00012 0.00016 2.18034 A37 2.01562 0.00001 0.00023 -0.00017 0.00006 2.01568 A38 2.08738 -0.00003 -0.00027 0.00005 -0.00022 2.08717 A39 2.08993 0.00002 0.00017 -0.00005 0.00011 2.09004 A40 2.07213 -0.00001 -0.00006 0.00000 -0.00005 2.07207 A41 2.12113 -0.00001 -0.00011 0.00005 -0.00006 2.12107 A42 2.10326 0.00001 0.00007 0.00000 0.00007 2.10333 A43 2.08905 -0.00001 -0.00010 0.00001 -0.00009 2.08896 A44 2.09088 -0.00000 0.00003 -0.00001 0.00002 2.09090 A45 2.09187 -0.00002 -0.00018 0.00003 -0.00015 2.09172 A46 2.09455 0.00001 0.00009 -0.00001 0.00008 2.09463 A47 2.09677 0.00001 0.00009 -0.00003 0.00006 2.09683 A48 2.09285 0.00001 0.00008 -0.00002 0.00006 2.09291 A49 2.09736 -0.00000 0.00003 -0.00002 0.00001 2.09737 A50 2.09298 -0.00001 -0.00011 0.00004 -0.00007 2.09291 A51 2.10108 0.00002 0.00014 -0.00002 0.00012 2.10120 A52 2.06178 -0.00001 -0.00004 0.00000 -0.00004 2.06174 A53 2.12033 -0.00001 -0.00010 0.00002 -0.00008 2.12025 D1 -2.52875 0.00035 0.03189 0.01263 0.04451 -2.48424 D2 0.98536 0.00030 0.00315 0.00887 0.01199 0.99734 D3 -0.46802 0.00021 0.02408 0.01899 0.04311 -0.42491 D4 3.04609 0.00015 -0.00466 0.01523 0.01058 3.05667 D5 1.63682 0.00013 0.02357 0.01709 0.04067 1.67749 D6 -1.13226 0.00008 -0.00517 0.01333 0.00815 -1.12411 D7 2.45765 -0.00043 -0.01397 -0.02618 -0.04013 2.41751 D8 -1.70725 -0.00021 -0.01227 -0.02498 -0.03724 -1.74449 D9 0.39133 -0.00008 -0.01546 -0.02350 -0.03894 0.35239 D10 -1.05718 -0.00010 0.01476 -0.02172 -0.00697 -1.06415 D11 1.06111 0.00012 0.01645 -0.02052 -0.00408 1.05703 D12 -3.12350 0.00025 0.01327 -0.01904 -0.00578 -3.12927 D13 -0.16674 0.00011 0.01424 -0.00141 0.01288 -0.15386 D14 2.98950 -0.00010 0.01441 -0.00956 0.00489 2.99439 D15 -2.92814 0.00005 -0.01434 -0.00584 -0.02022 -2.94836 D16 0.22810 -0.00016 -0.01417 -0.01398 -0.02820 0.19990 D17 -3.11753 -0.00000 0.01304 -0.00965 0.00340 -3.11413 D18 0.02418 0.00010 0.02569 -0.01410 0.01158 0.03577 D19 0.00993 0.00020 0.01289 -0.00178 0.01111 0.02104 D20 -3.13154 0.00030 0.02554 -0.00624 0.01930 -3.11225 D21 3.11735 0.00002 -0.01201 0.00904 -0.00296 3.11439 D22 -0.01967 -0.00007 -0.00888 0.00322 -0.00567 -0.02534 D23 -0.01015 -0.00019 -0.01182 0.00117 -0.01065 -0.02080 D24 3.13601 -0.00028 -0.00870 -0.00466 -0.01336 3.12265 D25 -0.00489 -0.00008 -0.00519 0.00124 -0.00395 -0.00884 D26 -3.14050 -0.00004 -0.00272 0.00026 -0.00247 3.14022 D27 3.13659 -0.00018 -0.01761 0.00562 -0.01199 3.12460 D28 0.00098 -0.00014 -0.01514 0.00463 -0.01051 -0.00953 D29 -0.00039 -0.00005 -0.00405 -0.00003 -0.00408 -0.00447 D30 -3.13751 0.00002 -0.00104 0.00002 -0.00103 -3.13854 D31 3.13535 -0.00009 -0.00646 0.00094 -0.00553 3.12983 D32 -0.00177 -0.00002 -0.00346 0.00099 -0.00248 -0.00424 D33 0.00023 0.00006 0.00517 -0.00060 0.00458 0.00481 D34 -3.13871 0.00012 0.00725 0.00003 0.00728 -3.13143 D35 3.13690 -0.00002 0.00187 -0.00065 0.00122 3.13812 D36 -0.00204 0.00004 0.00394 -0.00002 0.00392 0.00188 D37 -3.13460 -0.00011 -0.01194 0.00211 -0.00983 3.13875 D38 0.01183 -0.00003 -0.00870 0.00216 -0.00653 0.00530 D39 0.00522 0.00007 0.00291 0.00002 0.00293 0.00815 D40 -3.14087 0.00015 -0.00017 0.00576 0.00559 -3.13528 D41 -3.13908 0.00000 0.00079 -0.00062 0.00017 -3.13891 D42 -0.00198 0.00009 -0.00228 0.00512 0.00284 0.00086 D43 -3.13481 -0.00058 0.00464 -0.00955 -0.00491 -3.13972 D44 -0.00174 0.00004 0.00144 0.00047 0.00191 0.00017 D45 3.14072 0.00001 0.00108 -0.00009 0.00098 -3.14149 D46 -3.14087 -0.00003 -0.00042 -0.00039 -0.00081 3.14151 D47 0.00057 -0.00002 -0.00045 -0.00025 -0.00070 -0.00013 D48 -0.00017 0.00000 -0.00005 0.00020 0.00015 -0.00002 D49 3.14126 0.00001 -0.00007 0.00034 0.00026 3.14153 D50 3.14103 0.00003 0.00021 0.00040 0.00061 -3.14154 D51 -0.00044 0.00002 0.00022 0.00035 0.00057 0.00013 D52 0.00026 -0.00000 -0.00013 -0.00013 -0.00027 -0.00001 D53 -3.14122 -0.00001 -0.00012 -0.00018 -0.00030 -3.14152 D54 -0.00004 -0.00000 0.00013 -0.00007 0.00006 0.00002 D55 3.14147 0.00000 0.00012 -0.00002 0.00010 3.14157 D56 -3.14147 -0.00001 0.00016 -0.00022 -0.00006 -3.14153 D57 0.00003 -0.00001 0.00015 -0.00016 -0.00001 0.00002 D58 0.00017 -0.00000 -0.00004 -0.00011 -0.00015 0.00002 D59 3.14156 0.00000 -0.00005 0.00006 0.00002 3.14158 D60 -3.14134 -0.00001 -0.00003 -0.00017 -0.00020 -3.14154 D61 0.00005 -0.00000 -0.00003 0.00001 -0.00003 0.00002 D62 -0.00008 0.00001 -0.00014 0.00018 0.00004 -0.00004 D63 3.14143 0.00000 -0.00001 0.00012 0.00011 3.14154 D64 -3.14147 -0.00000 -0.00013 0.00000 -0.00013 3.14158 D65 0.00004 -0.00000 -0.00000 -0.00006 -0.00006 -0.00002 D66 -0.00013 -0.00000 0.00023 -0.00005 0.00017 0.00004 D67 3.14134 0.00000 0.00021 -0.00000 0.00021 3.14155 D68 3.14155 -0.00000 0.00009 0.00000 0.00010 -3.14154 D69 -0.00017 0.00000 0.00008 0.00005 0.00013 -0.00003 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.087795 0.001800 NO RMS Displacement 0.017401 0.001200 NO Predicted change in Energy=-5.883874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077323 -0.007388 0.007799 2 7 0 0.006939 0.113304 1.454136 3 6 0 1.318401 -0.030335 2.068243 4 1 0 1.463849 0.709282 2.864078 5 1 0 1.477558 -1.032457 2.496303 6 1 0 2.086699 0.144449 1.311954 7 6 0 -1.132655 -0.048972 2.223468 8 6 0 -2.415922 -0.148187 1.633389 9 6 0 -3.550152 -0.277983 2.420841 10 6 0 -3.468731 -0.326098 3.819779 11 6 0 -2.196513 -0.244463 4.416112 12 6 0 -1.058302 -0.114426 3.641681 13 1 0 -0.097200 -0.060811 4.138543 14 1 0 -2.125338 -0.290687 5.497375 15 7 0 -4.684927 -0.463052 4.509918 16 7 0 -4.587733 -0.507540 5.770833 17 6 0 -5.822588 -0.648227 6.452658 18 6 0 -7.080527 -0.736071 5.830139 19 6 0 -8.226073 -0.872717 6.605844 20 6 0 -8.137103 -0.923571 8.002837 21 6 0 -6.889533 -0.836537 8.623192 22 6 0 -5.737240 -0.699460 7.850956 23 1 0 -4.754058 -0.629438 8.306795 24 1 0 -6.814415 -0.875374 9.706648 25 1 0 -9.037920 -1.030528 8.601411 26 1 0 -9.198077 -0.940517 6.123516 27 1 0 -7.130272 -0.694873 4.747801 28 1 0 -4.532113 -0.352392 1.962572 29 1 0 -2.529223 -0.131767 0.556505 30 1 0 -0.806296 0.702438 -0.399414 31 1 0 0.895234 0.236596 -0.426961 32 1 0 -0.360828 -1.020627 -0.321248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453808 0.000000 3 C 2.488776 1.455230 0.000000 4 H 3.323727 2.113223 1.096147 0.000000 5 H 3.108227 2.135790 1.101279 1.780197 0.000000 6 H 2.531180 2.084847 1.092156 1.765238 1.777313 7 C 2.454515 1.384515 2.456038 2.779778 2.802659 8 C 2.851563 2.443515 3.761404 4.159624 4.084818 9 C 4.237515 3.706821 4.887583 5.129460 5.084564 10 C 5.112183 4.227248 5.106074 5.129886 5.168782 11 C 4.896979 3.708976 4.232371 4.088605 4.219645 12 C 3.765486 2.443759 2.851578 2.764853 2.930062 13 H 4.131137 2.692063 2.508186 2.157354 2.474048 14 H 5.866010 4.588856 4.866834 4.562506 4.747370 15 N 6.458074 5.628819 6.495304 6.472295 6.508078 16 N 7.335292 6.334851 6.987082 6.822868 6.912730 17 C 8.657653 7.716770 8.402298 8.234859 8.312190 18 C 9.136493 8.372755 9.229947 9.159309 9.189295 19 C 10.520699 9.761907 10.601718 10.507051 10.539179 20 C 11.389472 10.501716 11.199279 11.011419 11.080410 21 C 11.014477 9.992943 10.535061 10.263331 10.372337 22 C 9.696841 8.635710 9.147107 8.871820 8.990912 23 H 9.546315 8.377213 8.726581 8.371243 8.529788 24 H 11.841009 10.752317 11.189371 10.856407 10.989567 25 H 12.457500 11.584532 12.285604 12.092605 12.159262 26 H 11.020930 10.375258 11.307962 11.270424 11.275386 27 H 8.525512 7.901973 8.888292 8.909489 8.903817 28 H 4.877020 4.591120 5.860325 6.155602 6.071533 29 H 2.515623 2.701466 4.135197 4.687950 4.541845 30 H 1.095936 2.108098 3.337758 3.975422 4.075663 31 H 1.092891 2.083937 2.544871 3.373083 3.239609 32 H 1.102406 2.138466 3.083855 4.058119 3.364282 6 7 8 9 10 6 H 0.000000 7 C 3.351494 0.000000 8 C 4.523555 1.415913 0.000000 9 C 5.760397 2.436327 1.386869 0.000000 10 C 6.113379 2.842931 2.433179 1.402131 0.000000 11 C 5.304051 2.444933 2.793020 2.411342 1.407415 12 C 3.922458 1.421669 2.424358 2.779661 2.426250 13 H 3.577869 2.177112 3.414660 3.862711 3.396941 14 H 5.953852 3.429623 3.877517 3.390475 2.149486 15 N 7.513385 4.244755 3.677219 2.384577 1.405055 16 N 8.053244 4.973092 4.686613 3.514501 2.256479 17 C 9.466361 6.343550 5.922902 4.642908 3.546330 18 C 10.258039 6.989804 6.302132 4.929170 4.153877 19 C 11.636716 8.378565 7.681673 6.303348 5.540149 20 C 12.265183 9.122956 8.596686 7.253660 6.296717 21 C 11.618489 8.643979 8.327327 7.066301 5.919055 22 C 10.231557 7.300271 7.070587 5.869169 4.640681 23 H 9.814411 7.103405 7.087513 6.018087 4.677328 24 H 12.277653 9.432037 9.222422 8.005953 6.793418 25 H 13.351926 10.204647 9.653120 8.299481 7.374015 26 H 12.315619 9.003125 8.172311 6.785855 6.205653 27 H 9.872288 6.539178 5.676577 4.290199 3.795274 28 H 6.669246 3.422929 2.151355 1.086184 2.140255 29 H 4.685482 2.176240 1.082952 2.130592 3.401382 30 H 3.407280 2.747842 2.728872 4.055096 5.093921 31 H 2.109954 3.349426 3.918782 5.304359 6.115195 32 H 3.164671 2.831150 2.967350 4.271107 5.223938 11 12 13 14 15 11 C 0.000000 12 C 1.382815 0.000000 13 H 2.125532 1.083265 0.000000 14 H 1.084589 2.147844 2.452063 0.000000 15 N 2.499757 3.745368 4.620277 2.748869 0.000000 16 N 2.760872 4.140617 4.798836 2.487005 1.265438 17 C 4.178392 5.557423 6.203246 3.835370 2.258938 18 C 5.108302 6.437623 7.216948 4.986281 2.748895 19 C 6.445558 7.793472 8.533777 6.227875 4.135269 20 C 6.972546 8.353671 8.961985 6.543639 4.932554 21 C 6.330443 7.703256 8.176162 5.724181 4.681753 22 C 4.953980 6.320816 6.782325 4.330389 3.510810 23 H 4.671901 5.973871 6.275667 3.862352 3.801150 24 H 7.050733 8.396172 8.762893 6.328292 5.631229 25 H 8.058504 9.439940 10.039623 7.613554 6.000909 26 H 7.240278 8.549729 9.356280 7.130076 4.816659 27 H 4.965367 6.199132 7.087830 5.076869 2.467801 28 H 3.389179 3.865669 4.948568 4.276822 2.554323 29 H 3.875560 3.417926 4.330215 4.959897 4.515117 30 H 5.100845 4.130523 4.656008 6.123585 6.364250 31 H 5.765906 4.526960 4.681581 6.670805 7.483346 32 H 5.139528 4.124619 4.569516 6.123943 6.507601 16 17 18 19 20 16 N 0.000000 17 C 1.417584 0.000000 18 C 2.503950 1.406292 0.000000 19 C 3.750748 2.418801 1.390203 0.000000 20 C 4.213425 2.799259 2.423247 1.400747 0.000000 21 C 3.680011 2.425913 2.801378 2.420195 1.396011 22 C 2.384347 1.401837 2.426821 2.788299 2.415086 23 H 2.544333 2.140079 3.399655 3.873927 3.409385 24 H 4.536965 3.409365 3.888128 3.407018 2.157498 25 H 5.299987 3.886085 3.405590 2.160160 1.086831 26 H 4.644042 3.404070 2.147530 1.087212 2.158193 27 H 2.747033 2.149127 1.084263 2.164423 3.414860 28 H 3.811825 4.681208 4.647547 5.956177 7.057407 29 H 5.618530 6.773300 6.992194 8.342518 9.355380 30 H 7.337251 8.598742 8.957824 10.325107 11.268649 31 H 8.308388 9.656148 10.183818 11.571048 12.409295 32 H 7.432592 8.709494 9.114543 10.481820 11.391675 21 22 23 24 25 21 C 0.000000 22 C 1.393887 0.000000 23 H 2.168699 1.085974 0.000000 24 H 1.086751 2.152869 2.503027 0.000000 25 H 2.157237 3.401071 4.312673 2.487890 0.000000 26 H 3.404198 3.875507 4.961128 4.304059 2.484697 27 H 3.885444 3.401489 4.279850 4.972173 4.313015 28 H 7.082068 6.020452 6.354147 8.090310 8.052102 29 H 9.196763 7.988908 8.078649 10.131186 10.387080 30 H 10.990070 9.713296 9.651777 11.862524 12.319808 31 H 11.985804 10.648465 10.437577 12.781440 13.482754 32 H 11.075237 9.787434 9.690027 11.925962 12.446119 26 27 28 29 30 26 H 0.000000 27 H 2.495747 0.000000 28 H 6.279376 3.824294 0.000000 29 H 8.724638 6.249296 2.457086 0.000000 30 H 10.754995 8.272785 4.535787 2.139662 0.000000 31 H 12.090049 9.594506 5.959268 3.581871 1.764362 32 H 10.937933 8.463258 4.802290 2.502490 1.781434 31 32 31 H 0.000000 32 H 1.780303 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.495352 -1.024930 0.071289 2 7 0 4.641097 0.138096 -0.105281 3 6 0 5.233612 1.449747 0.109636 4 1 0 4.896482 2.163669 -0.650758 5 1 0 4.994496 1.864553 1.101390 6 1 0 6.319475 1.367900 0.025932 7 6 0 3.265061 -0.008783 -0.062468 8 6 0 2.657879 -1.287591 -0.034370 9 6 0 1.277065 -1.416656 -0.024296 10 6 0 0.436680 -0.294300 -0.030854 11 6 0 1.029930 0.981919 -0.042537 12 6 0 2.405435 1.123515 -0.053117 13 1 0 2.823152 2.122999 -0.055926 14 1 0 0.385891 1.854574 -0.037987 15 7 0 -0.944700 -0.550692 -0.015584 16 7 0 -1.684129 0.476229 -0.018593 17 6 0 -3.074704 0.201411 -0.000644 18 6 0 -3.640791 -1.085756 0.019431 19 6 0 -5.023266 -1.231197 0.035989 20 6 0 -5.856884 -0.105514 0.032811 21 6 0 -5.297377 1.173313 0.012858 22 6 0 -3.911952 1.325757 -0.003773 23 1 0 -3.449673 2.308300 -0.019494 24 1 0 -5.939190 2.050295 0.010250 25 1 0 -6.936644 -0.228611 0.045830 26 1 0 -5.459831 -2.226787 0.051482 27 1 0 -2.980165 -1.945521 0.021542 28 1 0 0.816901 -2.400339 -0.004009 29 1 0 3.264469 -2.184451 -0.012580 30 1 0 5.262042 -1.794848 -0.672935 31 1 0 6.536264 -0.728215 -0.079955 32 1 0 5.404221 -1.474572 1.073695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0643915 0.1571327 0.1463413 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1051.9982710838 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000240 0.000005 -0.000004 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.732392745 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0097 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 0.000023445 0.000430941 -0.000620952 2 7 0.000329993 -0.000583242 0.000072271 3 6 0.000064458 0.000151588 0.000261975 4 1 0.000011896 -0.000170057 -0.000050426 5 1 0.000115689 0.000225303 0.000159252 6 1 -0.000326343 0.000003456 0.000322191 7 6 0.000150627 -0.000056911 0.000038574 8 6 -0.000127776 -0.000154121 -0.000087267 9 6 0.000120748 0.000011000 -0.000014362 10 6 -0.000228711 0.000030332 -0.000024639 11 6 0.000229388 -0.000021822 -0.000126023 12 6 -0.000122397 0.000200507 -0.000115989 13 1 0.000193975 -0.000031249 0.000015903 14 1 0.000036160 0.000022822 -0.000007677 15 7 0.000168568 -0.000072090 -0.000042019 16 7 -0.000123716 -0.000067883 0.000100731 17 6 0.000027726 0.000082754 -0.000010989 18 6 -0.000020275 -0.000001995 0.000007405 19 6 0.000016441 0.000003161 -0.000022261 20 6 -0.000011653 0.000001314 0.000003973 21 6 0.000036711 -0.000004270 -0.000008601 22 6 -0.000024097 0.000001734 0.000026971 23 1 0.000002034 0.000001011 0.000004389 24 1 0.000001464 0.000000218 -0.000002261 25 1 0.000005512 0.000000086 -0.000003324 26 1 0.000003877 -0.000000390 -0.000002008 27 1 -0.000006017 -0.000002373 -0.000004657 28 1 0.000008265 -0.000001157 -0.000021129 29 1 0.000090190 0.000156210 -0.000049940 30 1 0.000168520 -0.000347780 -0.000019507 31 1 -0.000697389 -0.000365876 0.000217693 32 1 -0.000117315 0.000558779 0.000002699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697389 RMS 0.000177714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001218060 RMS 0.000180076 Search for a local minimum. Step number 11 out of a maximum of 165 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 8 9 10 11 DE= -6.92D-05 DEPred=-5.88D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.6171D+00 3.4962D-01 Trust test= 1.18D+00 RLast= 1.17D-01 DXMaxT set to 9.62D-01 ITU= 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00221 0.00654 0.00752 0.01466 0.01563 Eigenvalues --- 0.01668 0.01918 0.01938 0.01975 0.02028 Eigenvalues --- 0.02045 0.02060 0.02100 0.02111 0.02114 Eigenvalues --- 0.02116 0.02134 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02185 0.02207 0.03175 0.05793 Eigenvalues --- 0.07202 0.07523 0.07721 0.09223 0.15701 Eigenvalues --- 0.15919 0.15981 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16043 0.16069 0.16321 0.17154 0.21990 Eigenvalues --- 0.22000 0.22000 0.23010 0.23475 0.23885 Eigenvalues --- 0.24159 0.24983 0.25000 0.25000 0.25158 Eigenvalues --- 0.26066 0.30516 0.31629 0.31762 0.32281 Eigenvalues --- 0.33269 0.33733 0.35132 0.35181 0.35186 Eigenvalues --- 0.35241 0.35278 0.35434 0.35483 0.35653 Eigenvalues --- 0.35749 0.37215 0.39603 0.40251 0.41389 Eigenvalues --- 0.41951 0.42636 0.42922 0.43912 0.44240 Eigenvalues --- 0.45283 0.45397 0.45612 0.46242 0.46604 Eigenvalues --- 0.46990 0.47370 0.48115 0.54473 0.77477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-4.84403592D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26952 0.15753 -0.42704 Iteration 1 RMS(Cart)= 0.00794992 RMS(Int)= 0.00007124 Iteration 2 RMS(Cart)= 0.00006823 RMS(Int)= 0.00004232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74730 0.00043 -0.00427 0.00344 -0.00083 2.74647 R2 2.07102 -0.00033 0.00352 -0.00252 0.00100 2.07202 R3 2.06527 -0.00079 0.00227 -0.00269 -0.00043 2.06484 R4 2.08325 -0.00048 0.00217 -0.00223 -0.00005 2.08319 R5 2.74999 0.00015 -0.00302 0.00219 -0.00083 2.74915 R6 2.61635 -0.00055 -0.00660 0.00418 -0.00242 2.61393 R7 2.07142 -0.00015 0.00138 -0.00083 0.00055 2.07197 R8 2.08112 -0.00013 0.00126 -0.00117 0.00009 2.08121 R9 2.06388 -0.00045 0.00071 -0.00119 -0.00048 2.06339 R10 2.67569 -0.00005 0.00097 -0.00049 0.00048 2.67617 R11 2.68656 -0.00029 0.00084 -0.00072 0.00011 2.68667 R12 2.62080 -0.00009 -0.00042 0.00020 -0.00021 2.62059 R13 2.04648 0.00004 0.00027 -0.00020 0.00007 2.04655 R14 2.64964 0.00008 0.00067 -0.00040 0.00028 2.64992 R15 2.05259 0.00000 0.00003 -0.00002 0.00001 2.05260 R16 2.65963 0.00017 -0.00037 0.00037 0.00001 2.65964 R17 2.65517 -0.00004 0.00012 -0.00016 -0.00004 2.65513 R18 2.61314 -0.00019 0.00053 -0.00051 0.00002 2.61316 R19 2.04958 -0.00001 0.00000 0.00001 0.00001 2.04959 R20 2.04707 0.00018 -0.00015 0.00025 0.00010 2.04717 R21 2.39133 0.00008 0.00035 -0.00022 0.00013 2.39146 R22 2.67885 -0.00004 0.00015 -0.00011 0.00004 2.67889 R23 2.65751 0.00001 -0.00007 0.00006 -0.00002 2.65749 R24 2.64909 0.00001 -0.00001 0.00002 0.00001 2.64910 R25 2.62710 -0.00003 0.00019 -0.00015 0.00004 2.62714 R26 2.04896 0.00000 0.00001 -0.00001 0.00000 2.04897 R27 2.64703 0.00001 -0.00009 0.00007 -0.00002 2.64700 R28 2.05453 -0.00000 0.00004 -0.00003 0.00001 2.05454 R29 2.63808 0.00001 -0.00002 0.00003 0.00000 2.63808 R30 2.05381 -0.00001 0.00004 -0.00004 0.00001 2.05382 R31 2.63406 -0.00003 0.00015 -0.00013 0.00002 2.63409 R32 2.05366 -0.00000 0.00003 -0.00003 0.00001 2.05367 R33 2.05219 0.00000 -0.00001 0.00001 0.00000 2.05219 A1 1.93311 0.00016 -0.00351 0.00252 -0.00100 1.93211 A2 1.90250 0.00016 -0.00353 0.00292 -0.00063 1.90187 A3 1.96942 0.00011 0.00128 -0.00066 0.00062 1.97005 A4 1.87498 -0.00003 0.00004 0.00040 0.00041 1.87539 A5 1.88950 -0.00030 0.00528 -0.00483 0.00045 1.88995 A6 1.89157 -0.00012 0.00056 -0.00039 0.00017 1.89174 A7 2.05316 0.00122 0.00124 0.00348 0.00442 2.05758 A8 2.08906 -0.00057 0.00365 -0.00371 -0.00036 2.08871 A9 2.08946 -0.00060 0.00302 -0.00294 -0.00022 2.08924 A10 1.93838 -0.00001 -0.00267 0.00133 -0.00134 1.93704 A11 1.96502 0.00031 -0.00068 0.00160 0.00092 1.96594 A12 1.90281 -0.00005 0.00030 -0.00037 -0.00008 1.90273 A13 1.88874 -0.00022 0.00312 -0.00282 0.00031 1.88904 A14 1.87699 -0.00003 0.00150 -0.00130 0.00019 1.87718 A15 1.88927 -0.00002 -0.00144 0.00144 0.00000 1.88928 A16 2.12073 -0.00002 -0.00075 0.00037 -0.00037 2.12036 A17 2.11375 -0.00023 0.00098 -0.00085 0.00014 2.11389 A18 2.04869 0.00025 -0.00022 0.00047 0.00022 2.04891 A19 2.10732 -0.00013 0.00012 -0.00024 -0.00017 2.10715 A20 2.10386 -0.00005 -0.00016 -0.00024 -0.00043 2.10343 A21 2.07198 0.00018 0.00008 0.00053 0.00058 2.07256 A22 2.12025 -0.00002 0.00005 -0.00005 -0.00001 2.12024 A23 2.10159 -0.00001 0.00022 -0.00010 0.00013 2.10172 A24 2.06133 0.00003 -0.00028 0.00016 -0.00012 2.06121 A25 2.06377 -0.00004 -0.00002 0.00007 0.00004 2.06381 A26 2.02990 -0.00000 -0.00011 0.00003 -0.00007 2.02983 A27 2.18949 0.00004 0.00011 -0.00009 0.00003 2.18952 A28 2.10855 0.00001 0.00036 -0.00018 0.00016 2.10870 A29 2.07060 0.00003 -0.00018 0.00012 -0.00005 2.07055 A30 2.10402 -0.00005 -0.00019 0.00007 -0.00011 2.10391 A31 2.11760 -0.00008 -0.00034 0.00008 -0.00029 2.11731 A32 2.09633 -0.00003 -0.00018 -0.00008 -0.00024 2.09609 A33 2.06925 0.00012 0.00052 -0.00000 0.00053 2.06978 A34 2.01127 0.00024 0.00053 -0.00015 0.00037 2.01165 A35 1.99966 -0.00001 -0.00046 0.00036 -0.00011 1.99955 A36 2.18034 -0.00001 0.00006 -0.00004 0.00002 2.18036 A37 2.01568 0.00001 0.00013 -0.00009 0.00004 2.01572 A38 2.08717 0.00001 -0.00019 0.00013 -0.00006 2.08710 A39 2.09004 -0.00000 0.00011 -0.00008 0.00003 2.09008 A40 2.07207 0.00001 -0.00004 0.00005 0.00000 2.07208 A41 2.12107 -0.00000 -0.00007 0.00003 -0.00004 2.12103 A42 2.10333 -0.00000 0.00005 -0.00003 0.00002 2.10335 A43 2.08896 -0.00000 -0.00007 0.00004 -0.00004 2.08892 A44 2.09090 0.00000 0.00002 -0.00000 0.00002 2.09092 A45 2.09172 0.00000 -0.00013 0.00008 -0.00004 2.09168 A46 2.09463 -0.00000 0.00007 -0.00004 0.00002 2.09466 A47 2.09683 -0.00000 0.00006 -0.00004 0.00002 2.09685 A48 2.09291 -0.00000 0.00005 -0.00004 0.00002 2.09293 A49 2.09737 0.00000 0.00002 -0.00001 0.00001 2.09738 A50 2.09291 -0.00000 -0.00007 0.00005 -0.00003 2.09288 A51 2.10120 -0.00000 0.00010 -0.00007 0.00003 2.10123 A52 2.06174 0.00001 -0.00003 0.00003 -0.00000 2.06174 A53 2.12025 -0.00000 -0.00007 0.00004 -0.00003 2.12022 D1 -2.48424 0.00001 0.02792 0.00135 0.02927 -2.45497 D2 0.99734 -0.00003 0.00480 0.01202 0.01679 1.01414 D3 -0.42491 0.00017 0.02365 0.00512 0.02880 -0.39611 D4 3.05667 0.00012 0.00053 0.01579 0.01632 3.07299 D5 1.67749 0.00020 0.02274 0.00623 0.02898 1.70647 D6 -1.12411 0.00015 -0.00038 0.01690 0.01650 -1.10761 D7 2.41751 -0.00003 -0.01779 -0.00359 -0.02138 2.39613 D8 -1.74449 -0.00011 -0.01617 -0.00514 -0.02130 -1.76580 D9 0.35239 0.00004 -0.01822 -0.00255 -0.02076 0.33163 D10 -1.06415 0.00002 0.00549 -0.01442 -0.00893 -1.07308 D11 1.05703 -0.00005 0.00712 -0.01597 -0.00885 1.04818 D12 -3.12927 0.00010 0.00507 -0.01338 -0.00831 -3.13758 D13 -0.15386 0.00020 0.01058 -0.00379 0.00682 -0.14704 D14 2.99439 0.00023 0.00851 -0.00108 0.00746 3.00185 D15 -2.94836 -0.00020 -0.01261 0.00586 -0.00678 -2.95514 D16 0.19990 -0.00018 -0.01468 0.00856 -0.00615 0.19375 D17 -3.11413 -0.00001 0.00743 -0.00478 0.00265 -3.11147 D18 0.03577 -0.00006 0.01595 -0.01173 0.00423 0.03999 D19 0.02104 -0.00003 0.00943 -0.00739 0.00204 0.02308 D20 -3.11225 -0.00009 0.01796 -0.01434 0.00361 -3.10863 D21 3.11439 0.00001 -0.00679 0.00440 -0.00239 3.11200 D22 -0.02534 -0.00003 -0.00597 0.00293 -0.00303 -0.02837 D23 -0.02080 0.00003 -0.00878 0.00700 -0.00178 -0.02258 D24 3.12265 -0.00000 -0.00795 0.00553 -0.00242 3.12023 D25 -0.00884 0.00001 -0.00366 0.00286 -0.00080 -0.00964 D26 3.14022 -0.00001 -0.00202 0.00131 -0.00071 3.13951 D27 3.12460 0.00006 -0.01202 0.00968 -0.00235 3.12225 D28 -0.00953 0.00005 -0.01039 0.00813 -0.00226 -0.01179 D29 -0.00447 0.00001 -0.00312 0.00236 -0.00077 -0.00524 D30 -3.13854 -0.00001 -0.00080 0.00007 -0.00073 -3.13927 D31 3.12983 0.00003 -0.00472 0.00386 -0.00085 3.12897 D32 -0.00424 0.00001 -0.00239 0.00158 -0.00082 -0.00506 D33 0.00481 -0.00001 0.00382 -0.00278 0.00104 0.00584 D34 -3.13143 -0.00002 0.00558 -0.00432 0.00127 -3.13016 D35 3.13812 0.00002 0.00126 -0.00027 0.00099 3.13911 D36 0.00188 0.00001 0.00303 -0.00180 0.00122 0.00311 D37 3.13875 0.00004 -0.00861 0.00677 -0.00184 3.13691 D38 0.00530 0.00002 -0.00610 0.00430 -0.00180 0.00349 D39 0.00815 -0.00002 0.00224 -0.00199 0.00026 0.00840 D40 -3.13528 0.00002 0.00142 -0.00055 0.00088 -3.13439 D41 -3.13891 -0.00001 0.00044 -0.00042 0.00002 -3.13889 D42 0.00086 0.00003 -0.00037 0.00102 0.00065 0.00150 D43 -3.13972 -0.00017 0.00099 -0.00098 0.00002 -3.13970 D44 0.00017 0.00001 0.00123 -0.00085 0.00038 0.00055 D45 -3.14149 0.00000 0.00080 -0.00053 0.00028 -3.14121 D46 3.14151 -0.00000 -0.00043 0.00034 -0.00009 3.14142 D47 -0.00013 -0.00000 -0.00041 0.00031 -0.00010 -0.00023 D48 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00000 D49 3.14153 0.00000 0.00004 -0.00003 0.00001 3.14154 D50 -3.14154 0.00001 0.00027 -0.00021 0.00005 -3.14149 D51 0.00013 0.00000 0.00026 -0.00021 0.00006 0.00019 D52 -0.00001 0.00000 -0.00014 0.00009 -0.00005 -0.00005 D53 -3.14152 -0.00000 -0.00014 0.00010 -0.00004 -3.14156 D54 0.00002 -0.00000 0.00008 -0.00007 0.00001 0.00003 D55 3.14157 0.00000 0.00009 -0.00006 0.00002 -3.14159 D56 -3.14153 -0.00000 0.00006 -0.00004 0.00002 -3.14151 D57 0.00002 -0.00000 0.00007 -0.00004 0.00003 0.00006 D58 0.00002 0.00000 -0.00006 0.00004 -0.00002 -0.00000 D59 3.14158 0.00000 -0.00002 0.00002 -0.00000 3.14157 D60 -3.14154 -0.00000 -0.00007 0.00004 -0.00003 -3.14157 D61 0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00001 D62 -0.00004 0.00000 -0.00006 0.00005 -0.00001 -0.00005 D63 3.14154 0.00000 0.00003 -0.00003 0.00000 3.14154 D64 3.14158 0.00000 -0.00010 0.00008 -0.00002 3.14156 D65 -0.00002 -0.00000 -0.00002 0.00000 -0.00002 -0.00004 D66 0.00004 -0.00000 0.00016 -0.00012 0.00004 0.00008 D67 3.14155 -0.00000 0.00016 -0.00013 0.00004 3.14159 D68 -3.14154 -0.00000 0.00007 -0.00004 0.00003 -3.14151 D69 -0.00003 0.00000 0.00008 -0.00005 0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.001218 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.041790 0.001800 NO RMS Displacement 0.007955 0.001200 NO Predicted change in Energy=-1.928900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080288 -0.002953 0.007649 2 7 0 0.006508 0.108857 1.454108 3 6 0 1.317901 -0.024962 2.069535 4 1 0 1.461296 0.726017 2.855440 5 1 0 1.479395 -1.020927 2.511002 6 1 0 2.085555 0.141381 1.311058 7 6 0 -1.131498 -0.055084 2.223132 8 6 0 -2.414899 -0.155705 1.632968 9 6 0 -3.548988 -0.284159 2.420643 10 6 0 -3.467411 -0.330467 3.819779 11 6 0 -2.195048 -0.249338 4.415882 12 6 0 -1.056752 -0.120292 3.641394 13 1 0 -0.095244 -0.067840 4.137707 14 1 0 -2.123767 -0.295378 5.497151 15 7 0 -4.683677 -0.465281 4.510169 16 7 0 -4.586727 -0.510314 5.771152 17 6 0 -5.822029 -0.648853 6.452652 18 6 0 -7.079949 -0.734559 5.829819 19 6 0 -8.225961 -0.869316 6.605202 20 6 0 -8.137507 -0.920367 8.002209 21 6 0 -6.889953 -0.835461 8.622894 22 6 0 -5.737202 -0.700317 7.850978 23 1 0 -4.754042 -0.632010 8.307126 24 1 0 -6.815175 -0.874457 9.706372 25 1 0 -9.038675 -1.025834 8.600527 26 1 0 -9.197925 -0.935480 6.122554 27 1 0 -7.129357 -0.693223 4.747468 28 1 0 -4.531073 -0.359002 1.962695 29 1 0 -2.527472 -0.142822 0.555924 30 1 0 -0.796107 0.723484 -0.395002 31 1 0 0.896629 0.224991 -0.425470 32 1 0 -0.382943 -1.008755 -0.327015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453367 0.000000 3 C 2.491343 1.454788 0.000000 4 H 3.319306 2.112115 1.096440 0.000000 5 H 3.120202 2.136079 1.101326 1.780668 0.000000 6 H 2.531913 2.084216 1.091901 1.765394 1.777148 7 C 2.452778 1.383233 2.454395 2.780740 2.798657 8 C 2.848754 2.442375 3.760516 4.158937 4.084737 9 C 4.234796 3.705429 4.886417 5.129567 5.082876 10 C 5.110010 4.225816 5.104498 5.132082 5.163383 11 C 4.895450 3.707730 4.230426 4.093306 4.210160 12 C 3.764485 2.442796 2.849352 2.770294 2.919070 13 H 4.130594 2.691334 2.505225 2.167310 2.456426 14 H 5.864806 4.587775 4.864849 4.568869 4.735640 15 N 6.455821 5.627343 6.493806 6.474412 6.502989 16 N 7.333714 6.333881 6.985855 6.827040 6.905587 17 C 8.655797 7.715660 8.401164 8.238751 8.305771 18 C 9.133901 8.371145 9.228605 9.161500 9.184711 19 C 10.518093 9.760335 10.600496 10.509460 10.534676 20 C 11.387423 10.500567 11.198353 11.015300 11.074668 21 C 11.013040 9.992217 10.534339 10.268646 10.365115 22 C 9.695607 8.635098 9.146347 8.877399 8.983173 23 H 9.545732 8.377087 8.726084 8.378278 8.520683 24 H 11.839909 10.751843 11.188827 10.862631 10.981561 25 H 12.455381 11.583357 12.284717 12.096462 12.153688 26 H 11.017847 10.373361 11.306573 11.271805 11.271901 27 H 8.522425 7.900008 8.886735 8.910294 8.900549 28 H 4.874265 4.589902 5.859479 6.154896 6.071615 29 H 2.511748 2.700210 4.134223 4.685395 4.544049 30 H 1.096465 2.107407 3.332138 3.957430 4.082369 31 H 1.092666 2.082934 2.542635 3.366637 3.242652 32 H 1.102378 2.138487 3.099059 4.066777 3.394524 6 7 8 9 10 6 H 0.000000 7 C 3.349613 0.000000 8 C 4.521722 1.416169 0.000000 9 C 5.758501 2.436338 1.386756 0.000000 10 C 6.111608 2.842817 2.433201 1.402277 0.000000 11 C 5.302467 2.444796 2.793155 2.411502 1.407419 12 C 3.920845 1.421726 2.424787 2.779986 2.426370 13 H 3.576255 2.177058 3.415002 3.863088 3.397288 14 H 5.952522 3.429510 3.877651 3.390617 2.149462 15 N 7.511647 4.244617 3.677157 2.384626 1.405033 16 N 8.052111 4.973358 4.686913 3.514820 2.256783 17 C 9.465217 6.343696 5.922929 4.642931 3.546493 18 C 10.256360 6.989559 6.301692 4.928795 4.153791 19 C 11.635155 8.378360 7.681198 6.302937 5.540103 20 C 12.264167 9.123081 8.596521 7.253492 6.296864 21 C 11.617956 8.644405 8.327499 7.066392 5.919352 22 C 10.231057 7.300787 7.070923 5.869412 4.641045 23 H 9.814437 7.104270 7.088219 6.018624 4.677887 24 H 12.277467 9.432626 9.222738 8.006140 6.793778 25 H 13.350926 10.204752 9.652896 8.299259 7.374148 26 H 12.313693 9.002657 8.171528 6.785193 6.205449 27 H 9.870161 6.538639 5.675839 4.289579 3.795003 28 H 6.667442 3.423055 2.151335 1.086190 2.140316 29 H 4.683056 2.176241 1.082987 2.130879 3.401683 30 H 3.399038 2.751959 2.739730 4.064672 5.100104 31 H 2.106197 3.347661 3.917692 5.303122 6.113552 32 H 3.177983 2.823663 2.949250 4.254234 5.212477 11 12 13 14 15 11 C 0.000000 12 C 1.382824 0.000000 13 H 2.125912 1.083317 0.000000 14 H 1.084594 2.147792 2.452502 0.000000 15 N 2.499759 3.745447 4.620650 2.748844 0.000000 16 N 2.761339 4.141100 4.799724 2.487458 1.265506 17 C 4.178879 5.557914 6.204242 3.836023 2.258934 18 C 5.108513 6.437812 7.217608 4.986711 2.748837 19 C 6.445883 7.793764 8.534604 6.228480 4.135237 20 C 6.973151 8.354275 8.963212 6.544540 4.932584 21 C 6.331242 7.704093 8.177666 5.725250 4.681794 22 C 4.954808 6.321680 6.783812 4.331442 3.510863 23 H 4.672972 5.975020 6.277479 3.863629 3.801267 24 H 7.051640 8.397152 8.764596 6.329469 5.631273 25 H 8.059120 9.440556 10.040890 7.614490 6.000937 26 H 7.240428 8.549817 9.356881 7.130538 4.816565 27 H 4.965318 6.199047 7.088135 5.077030 2.467715 28 H 3.389272 3.865995 4.948943 4.276862 2.554253 29 H 3.875710 3.418135 4.330188 4.960038 4.515446 30 H 5.103726 4.131874 4.654337 6.125213 6.370798 31 H 5.763865 4.524853 4.678904 6.668659 7.481766 32 H 5.133762 4.122093 4.571852 6.120481 6.495385 16 17 18 19 20 16 N 0.000000 17 C 1.417606 0.000000 18 C 2.503973 1.406282 0.000000 19 C 3.750806 2.418836 1.390224 0.000000 20 C 4.213525 2.799336 2.423269 1.400735 0.000000 21 C 3.680082 2.425950 2.801348 2.420154 1.396013 22 C 2.384401 1.401841 2.426772 2.788268 2.415110 23 H 2.544400 2.140082 3.399619 3.873897 3.409393 24 H 4.537019 3.409388 3.888103 3.406993 2.157509 25 H 5.300091 3.886167 3.405624 2.160167 1.086835 26 H 4.644071 3.404085 2.147530 1.087216 2.158197 27 H 2.747062 2.149123 1.084266 2.164423 3.414864 28 H 3.811867 4.680843 4.646768 5.955291 7.056714 29 H 5.619091 6.773594 6.992078 8.342322 9.355438 30 H 7.342514 8.604276 8.964427 10.331631 11.274376 31 H 8.306984 9.654664 10.182100 11.569335 12.407789 32 H 7.423468 8.699257 9.101191 10.468429 11.380555 21 22 23 24 25 21 C 0.000000 22 C 1.393898 0.000000 23 H 2.168690 1.085975 0.000000 24 H 1.086755 2.152867 2.502986 0.000000 25 H 2.157255 3.401104 4.312686 2.487923 0.000000 26 H 3.404179 3.875480 4.961103 4.304064 2.484728 27 H 3.885418 3.401458 4.279840 4.972151 4.313025 28 H 7.081636 6.020225 6.354215 8.089953 8.051332 29 H 9.197118 7.989429 8.079483 10.131652 10.387064 30 H 10.994895 9.717912 9.655550 11.866775 12.325566 31 H 11.984503 10.647230 10.436607 12.780255 13.481225 32 H 11.066710 9.779713 9.684877 11.918914 12.434749 26 27 28 29 30 26 H 0.000000 27 H 2.495701 0.000000 28 H 6.278237 3.823316 0.000000 29 H 8.724140 6.248946 2.457673 0.000000 30 H 10.762028 8.280224 4.547580 2.156936 0.000000 31 H 12.088148 9.592646 5.958551 3.580906 1.764874 32 H 10.922738 8.447724 4.782461 2.475566 1.782128 31 32 31 H 0.000000 32 H 1.780204 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.493425 -1.026998 0.064193 2 7 0 4.640231 0.137660 -0.102864 3 6 0 5.232714 1.450370 0.102478 4 1 0 4.901230 2.155762 -0.668703 5 1 0 4.987464 1.876754 1.087856 6 1 0 6.318758 1.366331 0.027017 7 6 0 3.265470 -0.008475 -0.058062 8 6 0 2.658130 -1.287467 -0.028829 9 6 0 1.277396 -1.416258 -0.019888 10 6 0 0.437152 -0.293624 -0.027778 11 6 0 1.030610 0.982510 -0.038678 12 6 0 2.406130 1.124110 -0.048459 13 1 0 2.824405 2.123420 -0.049844 14 1 0 0.386661 1.855237 -0.033942 15 7 0 -0.944257 -0.549845 -0.014491 16 7 0 -1.683966 0.476960 -0.016557 17 6 0 -3.074486 0.201630 -0.000605 18 6 0 -3.640165 -1.085741 0.017088 19 6 0 -5.022626 -1.231709 0.031941 20 6 0 -5.856667 -0.106353 0.029384 21 6 0 -5.297574 1.172692 0.011801 22 6 0 -3.912174 1.325655 -0.003080 23 1 0 -3.450262 2.308399 -0.016908 24 1 0 -5.939677 2.049468 0.009686 25 1 0 -6.936399 -0.229857 0.041057 26 1 0 -5.458808 -2.227499 0.045613 27 1 0 -2.979259 -1.945295 0.018728 28 1 0 0.816903 -2.399790 0.000609 29 1 0 3.265083 -2.184040 -0.003814 30 1 0 5.268496 -1.784495 -0.695965 31 1 0 6.535212 -0.726423 -0.070911 32 1 0 5.392122 -1.493431 1.057881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0642655 0.1571670 0.1463635 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.0740535889 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000068 0.000016 -0.000004 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.732413012 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0097 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 0.000030847 0.000747784 -0.000808566 2 7 0.000546446 -0.001109595 -0.000005203 3 6 0.000242432 0.000401807 0.000338959 4 1 0.000144371 -0.000313122 0.000013452 5 1 0.000004114 0.000306913 0.000066573 6 1 -0.000186107 0.000000498 0.000264960 7 6 -0.000526929 0.000027912 0.000374400 8 6 0.000011874 -0.000188162 -0.000065843 9 6 0.000075026 -0.000040068 0.000067469 10 6 -0.000252051 0.000072499 -0.000048538 11 6 0.000277039 -0.000087483 -0.000087220 12 6 -0.000165258 0.000191669 -0.000121633 13 1 0.000141782 0.000049110 0.000037153 14 1 0.000025480 0.000035599 -0.000002601 15 7 0.000155782 -0.000113740 -0.000023795 16 7 -0.000094420 -0.000041884 0.000023256 17 6 0.000036475 0.000079534 -0.000008723 18 6 -0.000040522 -0.000000241 0.000006258 19 6 0.000024592 0.000004573 -0.000039273 20 6 -0.000008144 0.000001092 0.000008095 21 6 0.000046396 -0.000002965 -0.000010882 22 6 -0.000025372 0.000001466 0.000033754 23 1 0.000003065 0.000001435 0.000003813 24 1 0.000000495 -0.000000342 -0.000004236 25 1 0.000007629 0.000000473 -0.000004536 26 1 0.000004845 0.000000150 0.000000419 27 1 -0.000003895 -0.000003462 -0.000002468 28 1 0.000012238 -0.000012929 -0.000022944 29 1 0.000066429 0.000315469 -0.000044768 30 1 0.000160184 -0.000577694 -0.000117266 31 1 -0.000665325 -0.000364756 0.000073348 32 1 -0.000049517 0.000618459 0.000106588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109595 RMS 0.000242851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977772 RMS 0.000177385 Search for a local minimum. Step number 12 out of a maximum of 165 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 8 9 10 11 12 DE= -2.03D-05 DEPred=-1.93D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 1.6171D+00 2.1697D-01 Trust test= 1.05D+00 RLast= 7.23D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00196 0.00470 0.00796 0.01466 0.01606 Eigenvalues --- 0.01671 0.01936 0.01968 0.01983 0.02029 Eigenvalues --- 0.02045 0.02081 0.02100 0.02112 0.02116 Eigenvalues --- 0.02129 0.02138 0.02139 0.02154 0.02156 Eigenvalues --- 0.02167 0.02190 0.02226 0.03207 0.05784 Eigenvalues --- 0.07198 0.07626 0.07740 0.09355 0.15748 Eigenvalues --- 0.15973 0.15994 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16035 Eigenvalues --- 0.16059 0.16110 0.16350 0.18216 0.21992 Eigenvalues --- 0.22000 0.22000 0.23015 0.23477 0.23922 Eigenvalues --- 0.24277 0.24989 0.24999 0.25000 0.25204 Eigenvalues --- 0.26567 0.29253 0.31479 0.31880 0.32372 Eigenvalues --- 0.32863 0.33602 0.35132 0.35181 0.35186 Eigenvalues --- 0.35241 0.35278 0.35433 0.35483 0.35506 Eigenvalues --- 0.35802 0.37185 0.39682 0.40222 0.41389 Eigenvalues --- 0.41951 0.42849 0.42991 0.43967 0.44397 Eigenvalues --- 0.45284 0.45397 0.45872 0.46244 0.46740 Eigenvalues --- 0.46957 0.47811 0.49468 0.53546 0.77524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-3.87061107D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89233 -0.61019 -0.33116 0.04902 Iteration 1 RMS(Cart)= 0.01031662 RMS(Int)= 0.00009661 Iteration 2 RMS(Cart)= 0.00011701 RMS(Int)= 0.00002298 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74647 0.00074 -0.00143 0.00103 -0.00040 2.74607 R2 2.07202 -0.00044 0.00104 -0.00096 0.00008 2.07210 R3 2.06484 -0.00070 -0.00018 -0.00163 -0.00181 2.06303 R4 2.08319 -0.00058 -0.00010 -0.00136 -0.00146 2.08174 R5 2.74915 0.00044 -0.00137 0.00057 -0.00080 2.74835 R6 2.61393 0.00019 -0.00281 0.00069 -0.00212 2.61181 R7 2.07197 -0.00019 0.00058 -0.00041 0.00017 2.07214 R8 2.08121 -0.00025 0.00002 -0.00069 -0.00067 2.08053 R9 2.06339 -0.00031 -0.00042 -0.00064 -0.00107 2.06233 R10 2.67617 -0.00014 0.00096 -0.00082 0.00014 2.67631 R11 2.68667 -0.00025 0.00037 -0.00072 -0.00035 2.68633 R12 2.62059 -0.00005 -0.00027 0.00005 -0.00022 2.62037 R13 2.04655 0.00004 -0.00009 0.00022 0.00013 2.04668 R14 2.64992 0.00000 0.00028 0.00005 0.00034 2.65026 R15 2.05260 -0.00000 0.00002 -0.00000 0.00002 2.05262 R16 2.65964 0.00017 -0.00015 0.00044 0.00029 2.65993 R17 2.65513 -0.00009 -0.00016 0.00003 -0.00013 2.65500 R18 2.61316 -0.00020 0.00011 -0.00028 -0.00018 2.61298 R19 2.04959 -0.00000 0.00003 -0.00003 -0.00000 2.04958 R20 2.04717 0.00015 -0.00002 0.00036 0.00034 2.04751 R21 2.39146 -0.00000 0.00014 0.00000 0.00014 2.39160 R22 2.67889 -0.00006 0.00008 -0.00015 -0.00007 2.67882 R23 2.65749 0.00001 -0.00003 0.00002 -0.00000 2.65748 R24 2.64910 0.00001 0.00001 0.00001 0.00002 2.64911 R25 2.62714 -0.00005 0.00007 -0.00007 0.00000 2.62715 R26 2.04897 0.00000 -0.00000 0.00001 0.00001 2.04898 R27 2.64700 0.00002 -0.00004 0.00003 -0.00001 2.64700 R28 2.05454 -0.00000 0.00001 -0.00001 0.00000 2.05455 R29 2.63808 0.00001 -0.00000 0.00002 0.00002 2.63810 R30 2.05382 -0.00001 0.00001 -0.00002 -0.00000 2.05382 R31 2.63409 -0.00005 0.00004 -0.00006 -0.00001 2.63407 R32 2.05367 -0.00000 0.00001 -0.00001 0.00000 2.05367 R33 2.05219 0.00000 -0.00000 0.00000 0.00000 2.05220 A1 1.93211 0.00041 -0.00078 0.00163 0.00085 1.93295 A2 1.90187 0.00034 -0.00068 0.00130 0.00062 1.90249 A3 1.97005 -0.00012 0.00038 -0.00138 -0.00100 1.96905 A4 1.87539 -0.00011 0.00041 0.00116 0.00157 1.87697 A5 1.88995 -0.00038 0.00090 -0.00222 -0.00132 1.88863 A6 1.89174 -0.00016 -0.00021 -0.00041 -0.00063 1.89111 A7 2.05758 0.00098 0.00448 0.00262 0.00697 2.06454 A8 2.08871 -0.00056 0.00103 -0.00158 -0.00071 2.08800 A9 2.08924 -0.00036 0.00032 -0.00021 -0.00005 2.08919 A10 1.93704 0.00030 -0.00161 0.00134 -0.00027 1.93677 A11 1.96594 0.00006 0.00102 -0.00055 0.00047 1.96641 A12 1.90273 0.00004 -0.00019 0.00024 0.00005 1.90279 A13 1.88904 -0.00029 0.00095 -0.00142 -0.00048 1.88857 A14 1.87718 -0.00011 0.00009 -0.00001 0.00007 1.87725 A15 1.88928 -0.00001 -0.00027 0.00041 0.00014 1.88942 A16 2.12036 -0.00009 0.00017 -0.00064 -0.00047 2.11990 A17 2.11389 -0.00013 0.00012 -0.00047 -0.00035 2.11354 A18 2.04891 0.00022 -0.00027 0.00111 0.00083 2.04974 A19 2.10715 -0.00010 0.00006 -0.00057 -0.00051 2.10664 A20 2.10343 -0.00005 -0.00032 -0.00021 -0.00053 2.10289 A21 2.07256 0.00015 0.00024 0.00081 0.00105 2.07361 A22 2.12024 -0.00002 0.00001 0.00002 0.00003 2.12027 A23 2.10172 -0.00002 0.00023 -0.00024 -0.00001 2.10171 A24 2.06121 0.00004 -0.00025 0.00022 -0.00002 2.06118 A25 2.06381 -0.00002 -0.00002 0.00004 0.00002 2.06383 A26 2.02983 0.00000 -0.00002 -0.00005 -0.00007 2.02975 A27 2.18952 0.00002 0.00004 0.00002 0.00006 2.18958 A28 2.10870 -0.00001 0.00026 -0.00015 0.00011 2.10881 A29 2.07055 0.00003 -0.00015 0.00021 0.00006 2.07061 A30 2.10391 -0.00002 -0.00011 -0.00005 -0.00016 2.10375 A31 2.11731 -0.00006 -0.00011 -0.00036 -0.00048 2.11684 A32 2.09609 -0.00001 -0.00032 -0.00001 -0.00033 2.09576 A33 2.06978 0.00007 0.00043 0.00037 0.00081 2.07059 A34 2.01165 0.00011 0.00002 0.00077 0.00078 2.01243 A35 1.99955 0.00001 -0.00011 -0.00008 -0.00019 1.99936 A36 2.18036 -0.00001 0.00006 -0.00009 -0.00003 2.18033 A37 2.01572 -0.00000 0.00004 0.00002 0.00006 2.01578 A38 2.08710 0.00002 -0.00010 0.00007 -0.00003 2.08707 A39 2.09008 -0.00001 0.00005 -0.00003 0.00002 2.09010 A40 2.07208 0.00001 -0.00001 0.00002 0.00001 2.07209 A41 2.12103 -0.00000 -0.00004 0.00001 -0.00003 2.12100 A42 2.10335 -0.00000 0.00003 -0.00002 0.00001 2.10336 A43 2.08892 0.00000 -0.00005 0.00003 -0.00003 2.08890 A44 2.09092 0.00000 0.00002 -0.00000 0.00002 2.09093 A45 2.09168 0.00001 -0.00007 0.00004 -0.00003 2.09165 A46 2.09466 -0.00000 0.00004 -0.00003 0.00001 2.09467 A47 2.09685 -0.00000 0.00003 -0.00002 0.00001 2.09686 A48 2.09293 -0.00000 0.00003 -0.00001 0.00002 2.09295 A49 2.09738 0.00000 0.00001 -0.00001 -0.00000 2.09738 A50 2.09288 0.00000 -0.00004 0.00002 -0.00001 2.09286 A51 2.10123 -0.00001 0.00006 -0.00005 0.00001 2.10124 A52 2.06174 0.00001 -0.00001 0.00001 0.00000 2.06174 A53 2.12022 0.00000 -0.00005 0.00003 -0.00001 2.12020 D1 -2.45497 -0.00009 0.03685 0.00140 0.03827 -2.41670 D2 1.01414 -0.00021 0.01819 -0.00133 0.01683 1.03097 D3 -0.39611 0.00023 0.03648 0.00458 0.04108 -0.35504 D4 3.07299 0.00011 0.01782 0.00184 0.01964 3.09263 D5 1.70647 0.00019 0.03598 0.00406 0.04006 1.74653 D6 -1.10761 0.00007 0.01732 0.00132 0.01862 -1.08898 D7 2.39613 0.00004 -0.02960 0.00218 -0.02743 2.36870 D8 -1.76580 -0.00008 -0.02881 0.00092 -0.02791 -1.79371 D9 0.33163 -0.00002 -0.02863 0.00125 -0.02740 0.30423 D10 -1.07308 0.00012 -0.01078 0.00465 -0.00610 -1.07918 D11 1.04818 -0.00000 -0.00999 0.00339 -0.00658 1.04160 D12 -3.13758 0.00005 -0.00981 0.00372 -0.00607 3.13953 D13 -0.14704 0.00015 0.00891 0.00147 0.01033 -0.13671 D14 3.00185 0.00018 0.00721 0.00084 0.00801 3.00986 D15 -2.95514 -0.00021 -0.01094 -0.00184 -0.01274 -2.96788 D16 0.19375 -0.00019 -0.01263 -0.00247 -0.01506 0.17869 D17 -3.11147 -0.00007 0.00258 -0.00485 -0.00227 -3.11374 D18 0.03999 -0.00015 0.00557 -0.00857 -0.00300 0.03699 D19 0.02308 -0.00009 0.00422 -0.00425 -0.00003 0.02305 D20 -3.10863 -0.00018 0.00720 -0.00797 -0.00077 -3.10940 D21 3.11200 0.00006 -0.00228 0.00469 0.00241 3.11441 D22 -0.02837 0.00003 -0.00379 0.00401 0.00022 -0.02815 D23 -0.02258 0.00009 -0.00391 0.00410 0.00018 -0.02240 D24 3.12023 0.00005 -0.00543 0.00342 -0.00200 3.11823 D25 -0.00964 0.00004 -0.00153 0.00174 0.00020 -0.00943 D26 3.13951 0.00001 -0.00117 0.00084 -0.00034 3.13917 D27 3.12225 0.00012 -0.00447 0.00539 0.00092 3.12317 D28 -0.01179 0.00009 -0.00411 0.00449 0.00038 -0.01141 D29 -0.00524 0.00002 -0.00160 0.00112 -0.00049 -0.00572 D30 -3.13927 -0.00001 -0.00088 0.00027 -0.00061 -3.13988 D31 3.12897 0.00005 -0.00195 0.00199 0.00004 3.12901 D32 -0.00506 0.00002 -0.00123 0.00115 -0.00008 -0.00514 D33 0.00584 -0.00002 0.00192 -0.00129 0.00063 0.00648 D34 -3.13016 -0.00004 0.00277 -0.00238 0.00039 -3.12977 D35 3.13911 0.00001 0.00112 -0.00036 0.00077 3.13988 D36 0.00311 -0.00001 0.00197 -0.00145 0.00053 0.00363 D37 3.13691 0.00006 -0.00373 0.00321 -0.00053 3.13638 D38 0.00349 0.00003 -0.00295 0.00229 -0.00066 0.00283 D39 0.00840 -0.00003 0.00089 -0.00139 -0.00050 0.00790 D40 -3.13439 -0.00000 0.00238 -0.00072 0.00166 -3.13274 D41 -3.13889 -0.00001 0.00002 -0.00027 -0.00025 -3.13914 D42 0.00150 0.00002 0.00151 0.00039 0.00190 0.00341 D43 -3.13970 -0.00017 -0.00163 -0.00240 -0.00403 3.13945 D44 0.00055 0.00000 0.00080 -0.00026 0.00053 0.00108 D45 -3.14121 -0.00000 0.00046 -0.00019 0.00027 -3.14094 D46 3.14142 -0.00000 -0.00029 0.00005 -0.00024 3.14118 D47 -0.00023 -0.00000 -0.00026 0.00010 -0.00016 -0.00039 D48 -0.00000 -0.00000 0.00006 -0.00003 0.00004 0.00003 D49 3.14154 0.00000 0.00009 0.00003 0.00012 -3.14153 D50 -3.14149 0.00000 0.00021 0.00003 0.00023 -3.14126 D51 0.00019 0.00000 0.00020 -0.00003 0.00017 0.00036 D52 -0.00005 0.00000 -0.00011 0.00009 -0.00002 -0.00007 D53 -3.14156 -0.00000 -0.00012 0.00004 -0.00008 3.14154 D54 0.00003 -0.00000 0.00002 -0.00003 -0.00001 0.00002 D55 -3.14159 0.00000 0.00004 0.00000 0.00004 -3.14155 D56 -3.14151 -0.00000 -0.00000 -0.00009 -0.00009 3.14159 D57 0.00006 -0.00000 0.00002 -0.00006 -0.00004 0.00002 D58 -0.00000 0.00000 -0.00006 0.00002 -0.00003 -0.00004 D59 3.14157 0.00000 0.00001 0.00003 0.00003 -3.14158 D60 -3.14157 -0.00000 -0.00008 -0.00001 -0.00009 3.14153 D61 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 D62 -0.00005 0.00000 0.00001 0.00004 0.00005 0.00000 D63 3.14154 0.00000 0.00003 0.00001 0.00004 3.14158 D64 3.14156 0.00000 -0.00005 0.00004 -0.00001 3.14154 D65 -0.00004 -0.00000 -0.00003 0.00001 -0.00002 -0.00006 D66 0.00008 -0.00000 0.00007 -0.00010 -0.00003 0.00005 D67 3.14159 -0.00000 0.00008 -0.00004 0.00004 -3.14156 D68 -3.14151 -0.00000 0.00005 -0.00007 -0.00002 -3.14153 D69 -0.00001 0.00000 0.00006 -0.00001 0.00005 0.00004 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.054425 0.001800 NO RMS Displacement 0.010329 0.001200 NO Predicted change in Energy=-1.900432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084343 -0.000317 0.006938 2 7 0 0.006255 0.101483 1.453690 3 6 0 1.317327 -0.015804 2.072158 4 1 0 1.456692 0.749815 2.844673 5 1 0 1.482884 -1.002428 2.531828 6 1 0 2.084519 0.140183 1.311829 7 6 0 -1.130666 -0.060595 2.222700 8 6 0 -2.414055 -0.161874 1.632443 9 6 0 -3.547587 -0.291234 2.420566 10 6 0 -3.465367 -0.337572 3.819843 11 6 0 -2.192633 -0.256100 4.415471 12 6 0 -1.054760 -0.125969 3.640709 13 1 0 -0.092423 -0.074789 4.135936 14 1 0 -2.120783 -0.302524 5.496686 15 7 0 -4.681295 -0.472592 4.510651 16 7 0 -4.584789 -0.518345 5.771718 17 6 0 -5.820898 -0.651915 6.452671 18 6 0 -7.078844 -0.732823 5.829252 19 6 0 -8.225738 -0.863234 6.604078 20 6 0 -8.138170 -0.914664 8.001123 21 6 0 -6.890578 -0.834568 8.622395 22 6 0 -5.736955 -0.703774 7.851045 23 1 0 -4.753761 -0.639293 8.307682 24 1 0 -6.816454 -0.873918 9.705907 25 1 0 -9.040016 -1.016744 8.599003 26 1 0 -9.197698 -0.925728 6.120930 27 1 0 -7.127599 -0.691356 4.746870 28 1 0 -4.529875 -0.366299 1.963071 29 1 0 -2.526103 -0.148035 0.555287 30 1 0 -0.783615 0.744200 -0.391865 31 1 0 0.896685 0.204569 -0.425998 32 1 0 -0.411744 -0.996182 -0.331587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453155 0.000000 3 C 2.496007 1.454363 0.000000 4 H 3.315151 2.111620 1.096529 0.000000 5 H 3.136160 2.135752 1.100969 1.780145 0.000000 6 H 2.535043 2.083460 1.091336 1.765058 1.776491 7 C 2.451127 1.382112 2.453027 2.781733 2.795220 8 C 2.845334 2.441149 3.760040 4.157326 4.086754 9 C 4.231346 3.703898 4.885144 5.128982 5.081714 10 C 5.107181 4.224169 5.102166 5.134202 5.156181 11 C 4.893411 3.706092 4.227136 4.098395 4.196969 12 C 3.763215 2.441421 2.845924 2.776340 2.904727 13 H 4.129677 2.689843 2.500011 2.178782 2.432133 14 H 5.863083 4.586210 4.861090 4.575906 4.718757 15 N 6.452786 5.625629 6.491408 6.476469 6.495658 16 N 7.331784 6.333027 6.983858 6.831933 6.895497 17 C 8.653330 7.714475 8.399273 8.242925 8.297054 18 C 9.130112 8.369004 9.226351 9.163040 9.178719 19 C 10.514238 9.758221 10.598421 10.511161 10.529005 20 C 11.384513 10.499194 11.196740 11.019112 11.067320 21 C 11.011217 9.991638 10.533076 10.274690 10.355581 22 C 9.694168 8.634758 9.145039 8.883988 8.972700 23 H 9.545371 8.377572 8.725171 8.387122 8.508120 24 H 11.838686 10.751737 11.187890 10.870050 10.971004 25 H 12.452340 11.581923 12.283165 12.100162 12.146697 26 H 11.013198 10.370681 11.304259 11.271971 11.267758 27 H 8.517743 7.897183 8.884100 8.909848 8.896269 28 H 4.870642 4.588546 5.858713 6.153204 6.073007 29 H 2.506930 2.698559 4.134046 4.680820 4.550679 30 H 1.096508 2.107854 3.326104 3.936265 4.090930 31 H 1.091709 2.082479 2.542890 3.362766 3.247955 32 H 1.101607 2.137008 3.119105 4.077768 3.433482 6 7 8 9 10 6 H 0.000000 7 C 3.347747 0.000000 8 C 4.520088 1.416245 0.000000 9 C 5.756390 2.435950 1.386638 0.000000 10 C 6.108978 2.842254 2.433278 1.402456 0.000000 11 C 5.299402 2.444226 2.793412 2.411800 1.407574 12 C 3.917855 1.421542 2.425305 2.780332 2.426497 13 H 3.572236 2.176837 3.415412 3.863612 3.397899 14 H 5.949250 3.428971 3.877907 3.390930 2.149637 15 N 7.508941 4.243987 3.677092 2.384668 1.404966 16 N 8.050089 4.973533 4.687511 3.515336 2.257344 17 C 9.463154 6.343547 5.922948 4.642834 3.546706 18 C 10.253607 6.988557 6.300749 4.927871 4.153452 19 C 11.632546 8.377395 7.680151 6.301909 5.539803 20 C 12.262247 9.122758 8.596061 7.252912 6.296922 21 C 11.616664 8.644751 8.327737 7.066363 5.919763 22 C 10.229812 7.301359 7.071516 5.869721 4.641639 23 H 9.813848 7.105541 7.089497 6.019479 4.678856 24 H 12.276655 9.433348 9.223283 8.006323 6.794351 25 H 13.349032 10.204375 9.652312 8.298568 7.374169 26 H 12.310647 9.001203 8.169933 6.783733 6.204881 27 H 9.866817 6.537010 5.674285 4.288155 3.794270 28 H 6.665646 3.422789 2.151231 1.086198 2.140468 29 H 4.681160 2.176042 1.083056 2.131479 3.402273 30 H 3.390221 2.757551 2.752658 4.076939 5.108865 31 H 2.105977 3.346052 3.915668 5.300972 6.111348 32 H 3.197416 2.813637 2.926215 4.231407 5.195454 11 12 13 14 15 11 C 0.000000 12 C 1.382731 0.000000 13 H 2.126475 1.083495 0.000000 14 H 1.084593 2.147610 2.453109 0.000000 15 N 2.499874 3.745491 4.621299 2.749074 0.000000 16 N 2.762352 4.142012 4.801445 2.488684 1.265582 17 C 4.179852 5.558761 6.206107 3.837556 2.258825 18 C 5.108923 6.437979 7.218753 4.987798 2.748575 19 C 6.446469 7.794103 8.536052 6.229863 4.134986 20 C 6.974239 8.355235 8.965439 6.546439 4.932423 21 C 6.332734 7.705588 8.180495 5.727485 4.681708 22 C 4.956390 6.323270 6.786634 4.333672 3.510854 23 H 4.674989 5.977186 6.280940 3.866224 3.801379 24 H 7.053377 8.398998 8.767883 6.331932 5.631221 25 H 8.060222 9.441529 10.043190 7.616447 6.000764 26 H 7.240713 8.549769 9.357902 7.131675 4.816246 27 H 4.965196 6.198599 7.088519 5.077561 2.467400 28 H 3.389559 3.866348 4.949474 4.277175 2.554289 29 H 3.876068 3.418357 4.330036 4.960400 4.516093 30 H 5.108465 4.134291 4.652899 6.128513 6.380216 31 H 5.761591 4.522775 4.676282 6.666366 7.479500 32 H 5.123851 4.117022 4.572711 6.113161 6.476920 16 17 18 19 20 16 N 0.000000 17 C 1.417569 0.000000 18 C 2.503921 1.406280 0.000000 19 C 3.750771 2.418850 1.390226 0.000000 20 C 4.213529 2.799373 2.423275 1.400731 0.000000 21 C 3.680084 2.425960 2.801329 2.420140 1.396023 22 C 2.384422 1.401851 2.426758 2.788260 2.415125 23 H 2.544463 2.140095 3.399613 3.873891 3.409403 24 H 4.537025 3.409393 3.888086 3.406984 2.157518 25 H 5.300093 3.886201 3.405632 2.160171 1.086834 26 H 4.644011 3.404086 2.147518 1.087219 2.158205 27 H 2.747023 2.149135 1.084273 2.164411 3.414862 28 H 3.812077 4.680259 4.645314 5.953596 7.055393 29 H 5.620185 6.774121 6.991719 8.341776 9.355399 30 H 7.350694 8.612260 8.972948 10.339838 11.282001 31 H 8.305471 9.652750 10.179190 11.566364 12.405549 32 H 7.408979 8.683526 9.081603 10.448906 11.363906 21 22 23 24 25 21 C 0.000000 22 C 1.393892 0.000000 23 H 2.168678 1.085976 0.000000 24 H 1.086757 2.152854 2.502955 0.000000 25 H 2.157271 3.401118 4.312692 2.487944 0.000000 26 H 3.404180 3.875474 4.961099 4.304076 2.484752 27 H 3.885407 3.401463 4.279860 4.972142 4.313021 28 H 7.080875 6.019898 6.354427 8.089353 8.049848 29 H 9.197728 7.990401 8.081053 10.132515 10.386871 30 H 11.002018 9.725110 9.662206 11.873434 12.333077 31 H 11.983100 10.646113 10.436322 12.779325 13.478883 32 H 11.053289 9.767233 9.675611 11.907415 12.417848 26 27 28 29 30 26 H 0.000000 27 H 2.495652 0.000000 28 H 6.276092 3.821436 0.000000 29 H 8.723037 6.248066 2.458576 0.000000 30 H 10.770420 8.289364 4.562170 2.174728 0.000000 31 H 12.084552 9.589076 5.956601 3.578090 1.765156 32 H 10.901052 8.425340 4.756176 2.444670 1.780689 31 32 31 H 0.000000 32 H 1.778399 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.490777 -1.030241 0.058351 2 7 0 4.639400 0.136944 -0.098160 3 6 0 5.231107 1.452012 0.090657 4 1 0 4.906267 2.144898 -0.694685 5 1 0 4.978204 1.894942 1.066355 6 1 0 6.317098 1.366120 0.025377 7 6 0 3.265641 -0.008497 -0.054941 8 6 0 2.658334 -1.287574 -0.025137 9 6 0 1.277664 -1.415696 -0.015077 10 6 0 0.437802 -0.292550 -0.022603 11 6 0 1.031859 0.983474 -0.033703 12 6 0 2.407322 1.124626 -0.044777 13 1 0 2.826805 2.123624 -0.044705 14 1 0 0.388337 1.856510 -0.028314 15 7 0 -0.943631 -0.548255 -0.008926 16 7 0 -1.683807 0.478310 -0.010050 17 6 0 -3.074162 0.202099 0.001090 18 6 0 -3.639058 -1.085671 0.013927 19 6 0 -5.021459 -1.232583 0.024600 20 6 0 -5.856247 -0.107784 0.022644 21 6 0 -5.297928 1.171668 0.009931 22 6 0 -3.912601 1.325577 -0.000767 23 1 0 -3.451316 2.308665 -0.010730 24 1 0 -5.940592 2.048037 0.008345 25 1 0 -6.935923 -0.232021 0.031059 26 1 0 -5.456992 -2.228704 0.034560 27 1 0 -2.977613 -1.944820 0.015260 28 1 0 0.816721 -2.399023 0.005535 29 1 0 3.265856 -2.183876 -0.001255 30 1 0 5.277411 -1.773756 -0.718817 31 1 0 6.533594 -0.727210 -0.053597 32 1 0 5.374103 -1.515541 1.040395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0635214 0.1572190 0.1463960 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.1692016472 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000033 0.000023 -0.000007 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.732438303 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0097 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 0.000023816 0.000748642 -0.000513871 2 7 0.000416484 -0.001274748 0.000006792 3 6 0.000235484 0.000646601 0.000152062 4 1 0.000211027 -0.000264885 0.000149494 5 1 -0.000065753 0.000149205 0.000013914 6 1 0.000090248 0.000000053 0.000019000 7 6 -0.000722347 -0.000103461 0.000423930 8 6 0.000036633 -0.000091486 -0.000028914 9 6 -0.000001052 -0.000033861 0.000119816 10 6 -0.000177664 -0.000080074 -0.000003740 11 6 0.000184358 -0.000079054 -0.000019522 12 6 -0.000153486 0.000117997 0.000041098 13 1 -0.000021046 0.000142505 0.000041263 14 1 -0.000005353 0.000028528 0.000010459 15 7 0.000087758 0.000016067 -0.000046525 16 7 0.000006900 0.000150524 -0.000086307 17 6 0.000041036 -0.000106680 -0.000003526 18 6 -0.000055256 0.000002746 0.000005488 19 6 0.000025956 0.000008485 -0.000038089 20 6 -0.000001929 -0.000004454 0.000010468 21 6 0.000035838 0.000010174 -0.000010225 22 6 -0.000022439 -0.000003617 0.000027890 23 1 0.000003623 -0.000000391 0.000001749 24 1 -0.000000422 0.000000034 -0.000003553 25 1 0.000006402 0.000002102 -0.000002996 26 1 0.000003343 0.000001890 0.000002413 27 1 0.000000982 0.000000553 0.000005435 28 1 0.000007298 -0.000017173 -0.000005630 29 1 0.000007909 0.000345260 0.000008020 30 1 0.000034490 -0.000390218 -0.000210020 31 1 -0.000174991 -0.000160840 -0.000146207 32 1 -0.000057846 0.000239576 0.000079836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274748 RMS 0.000221171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800529 RMS 0.000144248 Search for a local minimum. Step number 13 out of a maximum of 165 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 8 9 10 11 12 13 DE= -2.53D-05 DEPred=-1.90D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 1.6171D+00 2.8235D-01 Trust test= 1.33D+00 RLast= 9.41D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00131 0.00549 0.00781 0.01466 0.01571 Eigenvalues --- 0.01661 0.01932 0.01962 0.01974 0.02001 Eigenvalues --- 0.02036 0.02046 0.02100 0.02112 0.02116 Eigenvalues --- 0.02123 0.02136 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02181 0.02197 0.03186 0.05991 Eigenvalues --- 0.07199 0.07473 0.07843 0.09407 0.15773 Eigenvalues --- 0.15958 0.15976 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16067 0.16103 0.16432 0.18398 0.21988 Eigenvalues --- 0.22000 0.22000 0.23038 0.23476 0.23914 Eigenvalues --- 0.24313 0.24986 0.25000 0.25000 0.25361 Eigenvalues --- 0.26660 0.30101 0.31616 0.31882 0.32381 Eigenvalues --- 0.33263 0.34201 0.35132 0.35181 0.35186 Eigenvalues --- 0.35241 0.35278 0.35434 0.35483 0.35545 Eigenvalues --- 0.35843 0.37175 0.39835 0.40033 0.41389 Eigenvalues --- 0.41951 0.42834 0.43059 0.44005 0.44224 Eigenvalues --- 0.45283 0.45394 0.45953 0.46232 0.46431 Eigenvalues --- 0.46880 0.47167 0.48887 0.56865 0.77596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-3.18575772D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40046 -2.00000 0.36004 0.47308 -0.23358 Iteration 1 RMS(Cart)= 0.01194971 RMS(Int)= 0.00018775 Iteration 2 RMS(Cart)= 0.00022734 RMS(Int)= 0.00004779 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74607 0.00077 -0.00095 0.00114 0.00019 2.74626 R2 2.07210 -0.00021 0.00075 -0.00111 -0.00035 2.07175 R3 2.06303 -0.00013 -0.00161 -0.00023 -0.00184 2.06119 R4 2.08174 -0.00022 -0.00106 -0.00074 -0.00180 2.07993 R5 2.74835 0.00052 -0.00107 0.00029 -0.00078 2.74756 R6 2.61181 0.00080 -0.00339 0.00210 -0.00128 2.61053 R7 2.07214 -0.00005 0.00036 -0.00051 -0.00015 2.07198 R8 2.08053 -0.00014 -0.00041 -0.00034 -0.00075 2.07978 R9 2.06233 0.00005 -0.00093 0.00000 -0.00092 2.06140 R10 2.67631 -0.00006 -0.00035 0.00097 0.00061 2.67693 R11 2.68633 0.00001 -0.00055 0.00061 0.00006 2.68639 R12 2.62037 0.00001 -0.00026 0.00007 -0.00018 2.62018 R13 2.04668 -0.00000 0.00044 -0.00061 -0.00017 2.04651 R14 2.65026 -0.00010 0.00053 -0.00045 0.00009 2.65035 R15 2.05262 -0.00000 0.00002 -0.00001 0.00001 2.05263 R16 2.65993 0.00007 0.00044 -0.00017 0.00027 2.66020 R17 2.65500 -0.00019 0.00005 -0.00079 -0.00074 2.65426 R18 2.61298 -0.00013 -0.00015 -0.00015 -0.00030 2.61268 R19 2.04958 0.00001 -0.00004 0.00008 0.00004 2.04963 R20 2.04751 0.00001 0.00049 -0.00033 0.00016 2.04767 R21 2.39160 -0.00009 0.00023 -0.00018 0.00006 2.39166 R22 2.67882 -0.00003 -0.00012 0.00005 -0.00007 2.67875 R23 2.65748 0.00002 -0.00001 0.00005 0.00004 2.65752 R24 2.64911 0.00001 0.00002 0.00002 0.00003 2.64915 R25 2.62715 -0.00004 0.00002 -0.00005 -0.00003 2.62712 R26 2.04898 -0.00001 0.00003 -0.00004 -0.00001 2.04897 R27 2.64700 0.00002 -0.00001 0.00002 0.00000 2.64700 R28 2.05455 -0.00000 0.00001 -0.00001 0.00000 2.05455 R29 2.63810 0.00001 0.00002 -0.00001 0.00001 2.63812 R30 2.05382 -0.00001 0.00000 -0.00001 -0.00001 2.05381 R31 2.63407 -0.00004 0.00000 -0.00005 -0.00005 2.63403 R32 2.05367 -0.00000 0.00001 -0.00000 0.00000 2.05368 R33 2.05220 0.00000 0.00000 0.00001 0.00001 2.05221 A1 1.93295 0.00045 0.00022 0.00295 0.00316 1.93611 A2 1.90249 0.00032 -0.00003 0.00123 0.00118 1.90367 A3 1.96905 -0.00023 -0.00104 -0.00098 -0.00202 1.96702 A4 1.87697 -0.00015 0.00192 -0.00032 0.00158 1.87854 A5 1.88863 -0.00029 -0.00059 -0.00163 -0.00222 1.88642 A6 1.89111 -0.00011 -0.00031 -0.00132 -0.00162 1.88949 A7 2.06454 0.00025 0.00695 0.00027 0.00689 2.07144 A8 2.08800 -0.00028 -0.00096 0.00222 0.00090 2.08890 A9 2.08919 0.00008 0.00064 0.00150 0.00180 2.09099 A10 1.93677 0.00045 -0.00015 0.00183 0.00169 1.93846 A11 1.96641 -0.00017 -0.00042 0.00047 0.00005 1.96646 A12 1.90279 0.00009 0.00038 -0.00060 -0.00022 1.90257 A13 1.88857 -0.00025 -0.00042 -0.00085 -0.00127 1.88730 A14 1.87725 -0.00012 0.00070 -0.00070 0.00000 1.87726 A15 1.88942 -0.00001 -0.00005 -0.00025 -0.00030 1.88912 A16 2.11990 -0.00013 -0.00135 0.00127 -0.00007 2.11982 A17 2.11354 0.00012 -0.00017 0.00000 -0.00016 2.11338 A18 2.04974 0.00001 0.00152 -0.00127 0.00024 2.04998 A19 2.10664 -0.00001 -0.00082 0.00062 -0.00022 2.10642 A20 2.10289 -0.00004 -0.00063 0.00022 -0.00042 2.10247 A21 2.07361 0.00005 0.00150 -0.00083 0.00066 2.07427 A22 2.12027 -0.00001 0.00005 0.00000 0.00005 2.12032 A23 2.10171 -0.00000 -0.00014 0.00022 0.00008 2.10179 A24 2.06118 0.00001 0.00010 -0.00022 -0.00012 2.06106 A25 2.06383 0.00002 0.00006 -0.00005 0.00001 2.06384 A26 2.02975 0.00001 -0.00015 0.00024 0.00008 2.02983 A27 2.18958 -0.00003 0.00010 -0.00018 -0.00009 2.18949 A28 2.10881 -0.00001 0.00006 0.00012 0.00017 2.10897 A29 2.07061 0.00000 0.00017 -0.00026 -0.00009 2.07052 A30 2.10375 0.00001 -0.00022 0.00014 -0.00007 2.10368 A31 2.11684 0.00000 -0.00081 0.00062 -0.00020 2.11663 A32 2.09576 0.00003 -0.00026 0.00008 -0.00018 2.09558 A33 2.07059 -0.00004 0.00107 -0.00070 0.00038 2.07097 A34 2.01243 -0.00019 0.00148 -0.00209 -0.00062 2.01181 A35 1.99936 0.00006 -0.00038 0.00043 0.00006 1.99942 A36 2.18033 0.00001 -0.00008 0.00017 0.00009 2.18042 A37 2.01578 -0.00002 0.00010 -0.00012 -0.00002 2.01576 A38 2.08707 0.00001 -0.00003 -0.00004 -0.00007 2.08700 A39 2.09010 -0.00001 0.00003 0.00000 0.00003 2.09013 A40 2.07209 0.00000 0.00001 -0.00003 -0.00002 2.07207 A41 2.12100 0.00000 -0.00004 0.00003 -0.00001 2.12099 A42 2.10336 -0.00000 0.00000 0.00002 0.00002 2.10338 A43 2.08890 0.00000 -0.00002 -0.00001 -0.00003 2.08887 A44 2.09093 0.00000 0.00002 -0.00001 0.00000 2.09094 A45 2.09165 0.00001 -0.00003 -0.00001 -0.00004 2.09161 A46 2.09467 -0.00000 0.00001 0.00002 0.00003 2.09470 A47 2.09686 -0.00000 0.00002 -0.00001 0.00001 2.09688 A48 2.09295 -0.00000 0.00002 0.00000 0.00002 2.09297 A49 2.09738 0.00000 -0.00000 -0.00000 -0.00001 2.09737 A50 2.09286 0.00000 -0.00002 0.00000 -0.00001 2.09285 A51 2.10124 -0.00000 0.00000 0.00003 0.00004 2.10128 A52 2.06174 0.00000 0.00000 -0.00002 -0.00002 2.06172 A53 2.12020 0.00000 -0.00001 -0.00001 -0.00002 2.12018 D1 -2.41670 -0.00006 0.03410 0.02273 0.05683 -2.35987 D2 1.03097 -0.00025 0.01149 0.00818 0.01965 1.05062 D3 -0.35504 0.00022 0.03652 0.02484 0.06138 -0.29366 D4 3.09263 0.00003 0.01391 0.01029 0.02420 3.11683 D5 1.74653 0.00015 0.03543 0.02339 0.05884 1.80537 D6 -1.08898 -0.00004 0.01282 0.00884 0.02165 -1.06733 D7 2.36870 0.00007 -0.01981 -0.01356 -0.03340 2.33530 D8 -1.79371 -0.00005 -0.02075 -0.01300 -0.03378 -1.82749 D9 0.30423 -0.00011 -0.02081 -0.01343 -0.03428 0.26995 D10 -1.07918 0.00020 0.00250 0.00113 0.00367 -1.07551 D11 1.04160 0.00008 0.00156 0.00169 0.00328 1.04488 D12 3.13953 0.00002 0.00150 0.00126 0.00279 -3.14086 D13 -0.13671 0.00003 0.01118 0.00607 0.01721 -0.11950 D14 3.00986 0.00012 0.00951 0.00484 0.01431 3.02418 D15 -2.96788 -0.00020 -0.01284 -0.00847 -0.02128 -2.98916 D16 0.17869 -0.00010 -0.01452 -0.00970 -0.02418 0.15451 D17 -3.11374 -0.00004 -0.00202 -0.00311 -0.00512 -3.11886 D18 0.03699 -0.00013 -0.00249 -0.00505 -0.00755 0.02945 D19 0.02305 -0.00013 -0.00041 -0.00192 -0.00233 0.02072 D20 -3.10940 -0.00022 -0.00088 -0.00386 -0.00475 -3.11415 D21 3.11441 0.00004 0.00224 0.00288 0.00512 3.11952 D22 -0.02815 0.00005 0.00106 0.00207 0.00314 -0.02501 D23 -0.02240 0.00012 0.00064 0.00169 0.00233 -0.02007 D24 3.11823 0.00014 -0.00053 0.00089 0.00035 3.11858 D25 -0.00943 0.00005 0.00029 0.00067 0.00096 -0.00847 D26 3.13917 0.00002 -0.00020 0.00011 -0.00008 3.13909 D27 3.12317 0.00014 0.00075 0.00259 0.00334 3.12651 D28 -0.01141 0.00011 0.00026 0.00203 0.00230 -0.00912 D29 -0.00572 0.00004 -0.00035 0.00085 0.00050 -0.00523 D30 -3.13988 -0.00001 -0.00045 -0.00010 -0.00055 -3.14043 D31 3.12901 0.00007 0.00013 0.00139 0.00152 3.13053 D32 -0.00514 0.00002 0.00002 0.00044 0.00047 -0.00467 D33 0.00648 -0.00004 0.00058 -0.00108 -0.00050 0.00597 D34 -3.12977 -0.00007 0.00003 -0.00110 -0.00108 -3.13085 D35 3.13988 0.00002 0.00069 -0.00004 0.00065 3.14053 D36 0.00363 -0.00002 0.00014 -0.00006 0.00008 0.00371 D37 3.13638 0.00008 -0.00054 0.00132 0.00078 3.13716 D38 0.00283 0.00002 -0.00065 0.00030 -0.00036 0.00248 D39 0.00790 -0.00004 -0.00076 -0.00019 -0.00095 0.00696 D40 -3.13274 -0.00005 0.00040 0.00060 0.00101 -3.13173 D41 -3.13914 -0.00001 -0.00019 -0.00017 -0.00036 -3.13950 D42 0.00341 -0.00002 0.00097 0.00062 0.00159 0.00500 D43 3.13945 0.00017 -0.00322 0.00453 0.00132 3.14077 D44 0.00108 -0.00002 0.00045 -0.00063 -0.00018 0.00090 D45 -3.14094 -0.00000 0.00027 -0.00026 0.00000 -3.14094 D46 3.14118 0.00001 -0.00020 0.00039 0.00019 3.14137 D47 -0.00039 0.00001 -0.00012 0.00026 0.00015 -0.00024 D48 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00003 D49 -3.14153 -0.00000 0.00007 -0.00012 -0.00004 -3.14158 D50 -3.14126 -0.00001 0.00021 -0.00039 -0.00019 -3.14144 D51 0.00036 -0.00001 0.00013 -0.00027 -0.00015 0.00021 D52 -0.00007 0.00000 0.00003 -0.00005 -0.00001 -0.00008 D53 3.14154 0.00000 -0.00005 0.00007 0.00003 3.14157 D54 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D55 -3.14155 -0.00000 0.00005 -0.00007 -0.00002 -3.14156 D56 3.14159 0.00000 -0.00009 0.00014 0.00005 -3.14155 D57 0.00002 0.00000 -0.00003 0.00006 0.00003 0.00005 D58 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00003 D59 -3.14158 -0.00000 0.00003 -0.00005 -0.00002 3.14159 D60 3.14153 0.00000 -0.00006 0.00009 0.00002 3.14156 D61 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 D62 0.00000 -0.00000 0.00003 -0.00005 -0.00002 -0.00002 D63 3.14158 -0.00000 0.00003 -0.00005 -0.00002 3.14156 D64 3.14154 0.00000 -0.00001 0.00002 0.00001 3.14155 D65 -0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00005 D66 0.00005 -0.00000 -0.00004 0.00006 0.00002 0.00008 D67 -3.14156 -0.00000 0.00004 -0.00006 -0.00002 -3.14158 D68 -3.14153 0.00000 -0.00004 0.00006 0.00002 -3.14151 D69 0.00004 -0.00000 0.00004 -0.00006 -0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.067743 0.001800 NO RMS Displacement 0.011954 0.001200 NO Predicted change in Energy=-1.557440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085677 0.000711 0.005853 2 7 0 0.007026 0.085589 1.453663 3 6 0 1.317820 -0.008265 2.075737 4 1 0 1.450444 0.771517 2.835044 5 1 0 1.491823 -0.984470 2.553233 6 1 0 2.084175 0.140558 1.313831 7 6 0 -1.130414 -0.068851 2.222256 8 6 0 -2.414173 -0.166715 1.631445 9 6 0 -3.547913 -0.294525 2.419351 10 6 0 -3.465979 -0.341481 3.818671 11 6 0 -2.193135 -0.261630 4.414624 12 6 0 -1.054932 -0.133068 3.640372 13 1 0 -0.092378 -0.084046 4.135586 14 1 0 -2.121716 -0.307529 5.495913 15 7 0 -4.681893 -0.474064 4.509179 16 7 0 -4.584851 -0.519460 5.770247 17 6 0 -5.820647 -0.652282 6.451836 18 6 0 -7.079026 -0.732660 5.829179 19 6 0 -8.225551 -0.862124 6.604685 20 6 0 -8.137260 -0.913126 8.001701 21 6 0 -6.889255 -0.833546 8.622227 22 6 0 -5.736005 -0.703718 7.850202 23 1 0 -4.752524 -0.639641 8.306288 24 1 0 -6.814538 -0.872547 9.705712 25 1 0 -9.038824 -1.014448 8.600126 26 1 0 -9.197808 -0.924190 6.122077 27 1 0 -7.128379 -0.691493 4.746819 28 1 0 -4.530400 -0.366896 1.961834 29 1 0 -2.525668 -0.149104 0.554376 30 1 0 -0.758679 0.770661 -0.389323 31 1 0 0.901546 0.171968 -0.425152 32 1 0 -0.447592 -0.979553 -0.339887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453256 0.000000 3 C 2.500860 1.453948 0.000000 4 H 3.310307 2.112384 1.096447 0.000000 5 H 3.154082 2.135113 1.100571 1.778938 0.000000 6 H 2.537444 2.082576 1.090847 1.764599 1.775581 7 C 2.451276 1.381433 2.453363 2.782545 2.797148 8 C 2.844727 2.440792 3.761685 4.155020 4.095757 9 C 4.230746 3.703327 4.886243 5.127653 5.088506 10 C 5.106968 4.223437 5.102312 5.135904 5.156993 11 C 4.893615 3.705207 4.226275 4.103430 4.191204 12 C 3.763918 2.440750 2.844927 2.782757 2.897019 13 H 4.130608 2.689120 2.497475 2.191734 2.413358 14 H 5.863550 4.585397 4.859791 4.583110 4.709064 15 N 6.452175 5.624531 6.491161 6.477636 6.496230 16 N 7.330851 6.331217 6.982281 6.834239 6.891399 17 C 8.652570 7.712843 8.397780 8.244826 8.293472 18 C 9.129944 8.368201 9.226055 9.164020 9.179035 19 C 10.514115 9.757382 10.597942 10.512082 10.528845 20 C 11.384053 10.497791 11.195283 11.020728 11.063911 21 C 11.010294 9.989585 10.530608 10.277077 10.348814 22 C 9.693102 8.632561 9.142459 8.886686 8.965389 23 H 9.543937 8.374828 8.721668 8.390632 8.497554 24 H 11.837543 10.749329 11.184755 10.872854 10.962031 25 H 12.451945 11.580562 12.281700 12.101678 12.143325 26 H 11.013382 10.370281 11.304434 11.272325 11.269805 27 H 8.517955 7.897008 8.884805 8.910191 8.899750 28 H 4.869966 4.588161 5.860313 6.150527 6.082625 29 H 2.505370 2.697840 4.136034 4.675303 4.564374 30 H 1.096321 2.110030 3.315886 3.908551 4.099255 31 H 1.090735 2.082684 2.541695 3.360004 3.249085 32 H 1.100652 2.134954 3.145682 4.092551 3.483031 6 7 8 9 10 6 H 0.000000 7 C 3.347039 0.000000 8 C 4.520003 1.416570 0.000000 9 C 5.756030 2.435996 1.386542 0.000000 10 C 6.108257 2.842135 2.433269 1.402503 0.000000 11 C 5.298307 2.443976 2.793556 2.411974 1.407718 12 C 3.916842 1.421575 2.425790 2.780632 2.426598 13 H 3.570733 2.176829 3.415887 3.863999 3.398219 14 H 5.948118 3.428772 3.878075 3.391082 2.149729 15 N 7.507841 4.243491 3.676734 2.384434 1.404573 16 N 8.048054 4.972366 4.686785 3.514874 2.256590 17 C 9.461178 6.342556 5.922500 4.642655 3.546070 18 C 10.252566 6.988313 6.300962 4.928250 4.153224 19 C 11.631378 8.377107 7.680418 6.302339 5.539536 20 C 12.260325 9.121988 8.595988 7.253096 6.296458 21 C 11.613956 8.643416 8.327188 7.066172 5.919045 22 C 10.227031 7.299883 7.070776 5.869355 4.640848 23 H 9.810383 7.103586 7.088376 6.018822 4.677906 24 H 12.273432 9.431718 9.222538 8.005998 6.793536 25 H 13.347106 10.203643 9.652315 8.298818 7.373724 26 H 12.309999 9.001281 8.170512 6.784392 6.204764 27 H 9.866553 6.537330 5.674918 4.288873 3.794356 28 H 6.665585 3.422946 2.151197 1.086205 2.140440 29 H 4.680954 2.176005 1.082968 2.131728 3.402472 30 H 3.373364 2.768269 2.775398 4.099158 5.125773 31 H 2.103250 3.345986 3.916412 5.301556 6.111378 32 H 3.224791 2.803605 2.900741 4.206501 5.177973 11 12 13 14 15 11 C 0.000000 12 C 1.382571 0.000000 13 H 2.126636 1.083582 0.000000 14 H 1.084616 2.147440 2.453293 0.000000 15 N 2.499597 3.745124 4.621183 2.748796 0.000000 16 N 2.761248 4.140772 4.800418 2.487409 1.265611 17 C 4.178717 5.557513 6.204915 3.835978 2.258858 18 C 5.108303 6.437398 7.218185 4.986654 2.748730 19 C 6.445696 7.793359 8.535242 6.228462 4.135123 20 C 6.973104 8.353984 8.964058 6.544653 4.932550 21 C 6.331236 7.703822 8.178584 5.725379 4.681756 22 C 4.954852 6.321452 6.784754 4.331596 3.510887 23 H 4.673159 5.974913 6.278567 3.863892 3.801374 24 H 7.051680 8.396919 8.765584 6.329631 5.631245 25 H 8.059071 9.440261 10.041746 7.614608 6.000893 26 H 7.240154 8.549338 9.357396 7.130458 4.816383 27 H 4.965055 6.198615 7.088576 5.076932 2.467598 28 H 3.389701 3.866659 4.949874 4.277265 2.554095 29 H 3.876178 3.418581 4.330150 4.960550 4.516123 30 H 5.118711 4.140403 4.652880 6.136478 6.398146 31 H 5.760945 4.522094 4.674800 6.665511 7.479289 32 H 5.115439 4.114348 4.577988 6.108262 6.457419 16 17 18 19 20 16 N 0.000000 17 C 1.417532 0.000000 18 C 2.503964 1.406300 0.000000 19 C 3.750787 2.418876 1.390212 0.000000 20 C 4.213546 2.799432 2.423279 1.400732 0.000000 21 C 3.680044 2.425980 2.801305 2.420120 1.396031 22 C 2.384391 1.401869 2.426742 2.788233 2.415125 23 H 2.544418 2.140102 3.399608 3.873870 3.409399 24 H 4.536966 3.409405 3.888062 3.406969 2.157520 25 H 5.300105 3.886256 3.405637 2.160186 1.086829 26 H 4.644025 3.404100 2.147490 1.087220 2.158210 27 H 2.747096 2.149136 1.084266 2.164386 3.414852 28 H 3.811857 4.680417 4.646034 5.954448 7.056047 29 H 5.619849 6.774224 6.992649 8.342859 9.356086 30 H 7.365073 8.628426 8.993137 10.360323 11.299906 31 H 8.304311 9.651954 10.179613 11.566842 12.405212 32 H 7.393398 8.666275 9.060587 10.427728 11.345373 21 22 23 24 25 21 C 0.000000 22 C 1.393867 0.000000 23 H 2.168648 1.085981 0.000000 24 H 1.086758 2.152825 2.502905 0.000000 25 H 2.157281 3.401111 4.312678 2.487952 0.000000 26 H 3.404171 3.875449 4.961078 4.304077 2.484784 27 H 3.885376 3.401447 4.279859 4.972112 4.313013 28 H 7.081158 6.019951 6.354198 8.089537 8.050599 29 H 9.197803 7.990177 8.080325 10.132360 10.387691 30 H 11.016600 9.738446 9.672301 11.886265 12.351422 31 H 11.981766 10.644500 10.433852 12.777455 13.478657 32 H 11.037927 9.752997 9.664592 11.893844 12.398965 26 27 28 29 30 26 H 0.000000 27 H 2.495600 0.000000 28 H 6.277173 3.822434 0.000000 29 H 8.724535 6.249457 2.459130 0.000000 30 H 10.793042 8.312095 4.587794 2.204265 0.000000 31 H 12.085724 9.590336 5.957694 3.578877 1.765238 32 H 10.877791 8.401814 4.726795 2.409928 1.778333 31 32 31 H 0.000000 32 H 1.775793 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.490512 -1.031611 0.053442 2 7 0 4.638556 0.137506 -0.085435 3 6 0 5.229751 1.455474 0.080138 4 1 0 4.909204 2.134406 -0.718922 5 1 0 4.973005 1.917306 1.045565 6 1 0 6.315492 1.367768 0.021639 7 6 0 3.265332 -0.008510 -0.049478 8 6 0 2.658423 -1.288216 -0.023339 9 6 0 1.277870 -1.416644 -0.014452 10 6 0 0.437685 -0.293674 -0.020741 11 6 0 1.031451 0.982659 -0.029971 12 6 0 2.406699 1.124421 -0.039849 13 1 0 2.826153 2.123522 -0.037393 14 1 0 0.387582 1.855468 -0.024642 15 7 0 -0.943328 -0.549594 -0.009145 16 7 0 -1.683086 0.477308 -0.010004 17 6 0 -3.073539 0.201766 0.000714 18 6 0 -3.639181 -1.085707 0.012686 19 6 0 -5.021650 -1.231878 0.022785 20 6 0 -5.855855 -0.106645 0.021102 21 6 0 -5.296817 1.172509 0.009237 22 6 0 -3.911428 1.325677 -0.000867 23 1 0 -3.449628 2.308535 -0.010184 24 1 0 -5.939000 2.049232 0.007848 25 1 0 -6.935598 -0.230296 0.029046 26 1 0 -5.457697 -2.227782 0.032062 27 1 0 -2.978213 -1.945215 0.013773 28 1 0 0.817044 -2.400091 0.003262 29 1 0 3.266655 -2.184032 -0.003671 30 1 0 5.296762 -1.754778 -0.747439 31 1 0 6.533921 -0.723593 -0.024832 32 1 0 5.353808 -1.544731 1.017524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0620994 0.1572634 0.1464191 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.2061914747 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000073 0.000024 -0.000002 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.732463588 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0097 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 -0.000024658 0.000454058 -0.000038336 2 7 0.000015011 -0.001161070 0.000063174 3 6 0.000190616 0.000646909 -0.000083292 4 1 0.000159883 -0.000026766 0.000309038 5 1 -0.000157162 -0.000046844 -0.000014375 6 1 0.000335291 -0.000015744 -0.000171943 7 6 -0.000707211 -0.000290406 0.000309290 8 6 0.000275960 0.000083442 0.000036666 9 6 -0.000009222 -0.000009246 0.000103464 10 6 0.000005099 0.000014679 -0.000149228 11 6 0.000100140 -0.000053767 0.000042920 12 6 -0.000066899 0.000034963 0.000041584 13 1 -0.000068559 0.000188364 0.000033256 14 1 -0.000015766 0.000013653 -0.000010970 15 7 0.000052758 -0.000051679 0.000057027 16 7 -0.000123428 0.000077339 0.000027076 17 6 0.000035397 -0.000043294 0.000007666 18 6 -0.000029286 0.000003117 0.000003225 19 6 0.000014212 0.000004734 -0.000028154 20 6 0.000003463 -0.000001913 0.000006908 21 6 0.000018930 0.000002762 -0.000002802 22 6 -0.000013187 -0.000000580 0.000017865 23 1 0.000002342 0.000000485 -0.000000011 24 1 -0.000001273 -0.000000744 -0.000001559 25 1 0.000003047 0.000001217 -0.000002075 26 1 0.000001151 0.000001121 0.000003477 27 1 0.000000023 -0.000000550 -0.000001740 28 1 0.000011664 -0.000014825 -0.000011472 29 1 0.000017476 0.000312968 -0.000107820 30 1 -0.000282924 0.000042518 -0.000232858 31 1 0.000343522 0.000043305 -0.000285388 32 1 -0.000086411 -0.000208204 0.000079383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161070 RMS 0.000196772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584276 RMS 0.000138966 Search for a local minimum. Step number 14 out of a maximum of 165 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 8 9 10 11 12 13 14 DE= -2.53D-05 DEPred=-1.56D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.6171D+00 3.9321D-01 Trust test= 1.62D+00 RLast= 1.31D-01 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00091 0.00481 0.00772 0.01466 0.01591 Eigenvalues --- 0.01651 0.01829 0.01937 0.01976 0.02010 Eigenvalues --- 0.02037 0.02046 0.02100 0.02112 0.02114 Eigenvalues --- 0.02116 0.02134 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02180 0.02198 0.03481 0.05937 Eigenvalues --- 0.07208 0.07443 0.07848 0.08957 0.15801 Eigenvalues --- 0.15933 0.15978 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16029 Eigenvalues --- 0.16067 0.16096 0.16475 0.17709 0.21990 Eigenvalues --- 0.22000 0.22000 0.23035 0.23477 0.23932 Eigenvalues --- 0.24388 0.24991 0.25000 0.25003 0.25182 Eigenvalues --- 0.27134 0.31006 0.31895 0.31927 0.32362 Eigenvalues --- 0.33391 0.35132 0.35181 0.35186 0.35239 Eigenvalues --- 0.35258 0.35278 0.35437 0.35483 0.35851 Eigenvalues --- 0.37102 0.38766 0.39915 0.41362 0.41396 Eigenvalues --- 0.41950 0.42379 0.42945 0.43369 0.44187 Eigenvalues --- 0.44912 0.45284 0.45402 0.46240 0.46263 Eigenvalues --- 0.47043 0.47495 0.48496 0.57381 0.77548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-2.76157726D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26234 0.64842 -2.00000 0.90601 0.39426 RFO-DIIS coefs: -0.21103 Iteration 1 RMS(Cart)= 0.01255135 RMS(Int)= 0.00013751 Iteration 2 RMS(Cart)= 0.00020616 RMS(Int)= 0.00006497 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74626 0.00046 -0.00033 0.00067 0.00034 2.74659 R2 2.07175 0.00029 0.00007 0.00094 0.00101 2.07276 R3 2.06119 0.00043 -0.00101 0.00110 0.00009 2.06128 R4 2.07993 0.00019 -0.00087 0.00037 -0.00050 2.07943 R5 2.74756 0.00046 -0.00054 0.00017 -0.00037 2.74720 R6 2.61053 0.00058 -0.00147 0.00034 -0.00113 2.60940 R7 2.07198 0.00021 -0.00005 0.00052 0.00046 2.07245 R8 2.07978 0.00001 -0.00037 0.00020 -0.00017 2.07961 R9 2.06140 0.00035 -0.00043 0.00069 0.00026 2.06166 R10 2.67693 -0.00029 -0.00041 0.00040 -0.00001 2.67692 R11 2.68639 0.00007 -0.00038 0.00060 0.00022 2.68660 R12 2.62018 0.00003 -0.00010 -0.00004 -0.00013 2.62005 R13 2.04651 0.00011 0.00026 -0.00011 0.00015 2.04666 R14 2.65035 -0.00004 0.00024 -0.00014 0.00011 2.65046 R15 2.05263 -0.00000 0.00001 -0.00001 0.00000 2.05263 R16 2.66020 0.00004 0.00034 0.00001 0.00035 2.66055 R17 2.65426 0.00008 -0.00009 -0.00023 -0.00032 2.65394 R18 2.61268 -0.00004 -0.00015 -0.00013 -0.00028 2.61240 R19 2.04963 -0.00001 -0.00002 0.00000 -0.00002 2.04961 R20 2.04767 -0.00004 0.00030 -0.00025 0.00005 2.04772 R21 2.39166 0.00002 0.00011 0.00011 0.00022 2.39188 R22 2.67875 -0.00003 -0.00012 -0.00000 -0.00012 2.67863 R23 2.65752 0.00001 0.00001 0.00004 0.00005 2.65757 R24 2.64915 0.00001 0.00001 0.00004 0.00005 2.64920 R25 2.62712 -0.00003 -0.00001 -0.00003 -0.00004 2.62708 R26 2.04897 0.00000 0.00001 -0.00001 0.00000 2.04897 R27 2.64700 0.00001 0.00000 0.00001 0.00001 2.64701 R28 2.05455 -0.00000 0.00000 -0.00000 0.00000 2.05455 R29 2.63812 0.00000 0.00001 0.00000 0.00002 2.63813 R30 2.05381 -0.00000 -0.00000 -0.00001 -0.00001 2.05380 R31 2.63403 -0.00002 -0.00001 -0.00003 -0.00005 2.63398 R32 2.05368 -0.00000 0.00000 0.00000 0.00000 2.05368 R33 2.05221 0.00000 0.00000 0.00001 0.00001 2.05222 A1 1.93611 0.00025 0.00125 0.00245 0.00369 1.93980 A2 1.90367 0.00023 0.00035 0.00116 0.00149 1.90516 A3 1.96702 -0.00034 -0.00146 -0.00185 -0.00331 1.96371 A4 1.87854 -0.00007 0.00137 0.00036 0.00170 1.88025 A5 1.88642 -0.00007 -0.00078 -0.00098 -0.00175 1.88466 A6 1.88949 0.00001 -0.00060 -0.00115 -0.00176 1.88773 A7 2.07144 -0.00002 0.00327 0.00276 0.00557 2.07701 A8 2.08890 -0.00032 -0.00000 0.00091 0.00043 2.08934 A9 2.09099 0.00037 0.00128 0.00266 0.00349 2.09448 A10 1.93846 0.00035 0.00106 0.00162 0.00269 1.94114 A11 1.96646 -0.00039 -0.00102 -0.00052 -0.00154 1.96492 A12 1.90257 0.00021 0.00031 0.00031 0.00062 1.90319 A13 1.88730 -0.00010 -0.00060 -0.00066 -0.00126 1.88604 A14 1.87726 -0.00008 0.00051 -0.00026 0.00024 1.87750 A15 1.88912 0.00001 -0.00022 -0.00055 -0.00076 1.88835 A16 2.11982 -0.00042 -0.00083 -0.00059 -0.00141 2.11841 A17 2.11338 0.00034 -0.00014 0.00117 0.00104 2.11442 A18 2.04998 0.00007 0.00097 -0.00058 0.00038 2.05036 A19 2.10642 -0.00002 -0.00051 0.00027 -0.00026 2.10616 A20 2.10247 -0.00005 -0.00026 -0.00024 -0.00051 2.10196 A21 2.07427 0.00007 0.00081 -0.00002 0.00078 2.07505 A22 2.12032 0.00001 0.00005 0.00014 0.00019 2.12051 A23 2.10179 -0.00002 -0.00016 0.00005 -0.00011 2.10168 A24 2.06106 0.00001 0.00011 -0.00019 -0.00007 2.06099 A25 2.06384 -0.00000 0.00002 -0.00014 -0.00012 2.06372 A26 2.02983 -0.00001 -0.00005 0.00007 0.00002 2.02986 A27 2.18949 0.00002 0.00003 0.00007 0.00010 2.18959 A28 2.10897 -0.00004 -0.00001 0.00014 0.00012 2.10909 A29 2.07052 0.00001 0.00012 -0.00023 -0.00011 2.07042 A30 2.10368 0.00004 -0.00011 0.00010 -0.00001 2.10367 A31 2.11663 -0.00003 -0.00045 0.00022 -0.00023 2.11640 A32 2.09558 0.00006 -0.00005 0.00019 0.00014 2.09573 A33 2.07097 -0.00003 0.00049 -0.00041 0.00009 2.07105 A34 2.01181 0.00018 0.00066 0.00020 0.00086 2.01267 A35 1.99942 0.00003 -0.00021 0.00033 0.00013 1.99954 A36 2.18042 -0.00001 -0.00004 0.00007 0.00003 2.18045 A37 2.01576 0.00000 0.00005 -0.00001 0.00003 2.01579 A38 2.08700 0.00001 -0.00000 -0.00006 -0.00006 2.08694 A39 2.09013 -0.00001 0.00001 0.00002 0.00002 2.09015 A40 2.07207 0.00000 -0.00000 -0.00001 -0.00001 2.07206 A41 2.12099 0.00000 -0.00001 -0.00001 -0.00002 2.12097 A42 2.10338 -0.00000 -0.00000 0.00002 0.00001 2.10339 A43 2.08887 0.00000 0.00000 -0.00001 -0.00001 2.08886 A44 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09093 A45 2.09161 0.00001 -0.00000 -0.00002 -0.00002 2.09159 A46 2.09470 -0.00000 0.00000 0.00001 0.00001 2.09471 A47 2.09688 -0.00000 0.00000 0.00000 0.00001 2.09688 A48 2.09297 -0.00000 0.00001 -0.00000 0.00001 2.09298 A49 2.09737 0.00000 -0.00001 -0.00000 -0.00001 2.09736 A50 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A51 2.10128 -0.00000 -0.00001 0.00004 0.00003 2.10131 A52 2.06172 0.00000 -0.00000 -0.00002 -0.00002 2.06170 A53 2.12018 0.00000 0.00001 -0.00002 -0.00001 2.12017 D1 -2.35987 -0.00006 0.01760 0.03655 0.05413 -2.30574 D2 1.05062 -0.00027 0.00077 0.01002 0.01079 1.06141 D3 -0.29366 0.00014 0.02019 0.03919 0.05938 -0.23428 D4 3.11683 -0.00006 0.00336 0.01266 0.01605 3.13288 D5 1.80537 0.00009 0.01872 0.03734 0.05606 1.86143 D6 -1.06733 -0.00012 0.00190 0.01081 0.01272 -1.05461 D7 2.33530 0.00011 -0.00655 -0.02161 -0.02822 2.30708 D8 -1.82749 -0.00004 -0.00728 -0.02166 -0.02899 -1.85648 D9 0.26995 -0.00013 -0.00801 -0.02246 -0.03052 0.23944 D10 -1.07551 0.00021 0.01005 0.00467 0.01477 -1.06075 D11 1.04488 0.00006 0.00932 0.00463 0.01399 1.05887 D12 -3.14086 -0.00003 0.00859 0.00383 0.01247 -3.12839 D13 -0.11950 -0.00010 0.00764 0.00828 0.01591 -0.10359 D14 3.02418 0.00006 0.00558 0.00822 0.01380 3.03797 D15 -2.98916 -0.00025 -0.00963 -0.01856 -0.02818 -3.01734 D16 0.15451 -0.00009 -0.01169 -0.01862 -0.03029 0.12422 D17 -3.11886 0.00001 -0.00370 -0.00230 -0.00601 -3.12487 D18 0.02945 -0.00008 -0.00510 -0.00398 -0.00908 0.02037 D19 0.02072 -0.00014 -0.00172 -0.00225 -0.00397 0.01676 D20 -3.11415 -0.00023 -0.00311 -0.00393 -0.00704 -3.12119 D21 3.11952 -0.00001 0.00372 0.00209 0.00582 3.12535 D22 -0.02501 0.00003 0.00317 0.00157 0.00474 -0.02027 D23 -0.02007 0.00014 0.00175 0.00204 0.00379 -0.01628 D24 3.11858 0.00018 0.00120 0.00152 0.00271 3.12129 D25 -0.00847 0.00006 0.00075 0.00086 0.00161 -0.00686 D26 3.13909 0.00002 0.00023 0.00018 0.00041 3.13949 D27 3.12651 0.00014 0.00212 0.00251 0.00463 3.13114 D28 -0.00912 0.00010 0.00160 0.00183 0.00343 -0.00569 D29 -0.00523 0.00004 0.00027 0.00081 0.00108 -0.00415 D30 -3.14043 -0.00001 0.00003 0.00019 0.00022 -3.14021 D31 3.13053 0.00007 0.00078 0.00147 0.00225 3.13279 D32 -0.00467 0.00003 0.00054 0.00086 0.00140 -0.00327 D33 0.00597 -0.00005 -0.00025 -0.00102 -0.00127 0.00470 D34 -3.13085 -0.00008 -0.00085 -0.00097 -0.00182 -3.13267 D35 3.14053 0.00000 0.00002 -0.00035 -0.00033 3.14021 D36 0.00371 -0.00002 -0.00058 -0.00030 -0.00088 0.00283 D37 3.13716 0.00008 0.00058 0.00124 0.00182 3.13898 D38 0.00248 0.00002 0.00032 0.00058 0.00090 0.00337 D39 0.00696 -0.00004 -0.00080 -0.00042 -0.00122 0.00574 D40 -3.13173 -0.00009 -0.00026 0.00010 -0.00015 -3.13189 D41 -3.13950 -0.00002 -0.00018 -0.00047 -0.00066 -3.14015 D42 0.00500 -0.00006 0.00036 0.00005 0.00041 0.00541 D43 3.14077 0.00006 -0.00130 -0.00502 -0.00632 3.13444 D44 0.00090 -0.00001 0.00003 0.00047 0.00050 0.00140 D45 -3.14094 -0.00000 0.00003 0.00008 0.00011 -3.14083 D46 3.14137 0.00000 -0.00002 -0.00033 -0.00035 3.14101 D47 -0.00024 0.00000 0.00002 -0.00022 -0.00020 -0.00045 D48 0.00003 -0.00000 -0.00003 0.00008 0.00005 0.00008 D49 -3.14158 -0.00000 0.00002 0.00018 0.00020 -3.14138 D50 -3.14144 -0.00000 0.00004 0.00033 0.00038 -3.14106 D51 0.00021 -0.00000 0.00001 0.00027 0.00027 0.00048 D52 -0.00008 0.00000 0.00005 -0.00003 0.00001 -0.00007 D53 3.14157 0.00000 0.00001 -0.00010 -0.00010 3.14147 D54 0.00002 -0.00000 -0.00000 -0.00004 -0.00004 -0.00002 D55 -3.14156 -0.00000 0.00002 0.00002 0.00004 -3.14152 D56 -3.14155 0.00000 -0.00005 -0.00015 -0.00020 3.14144 D57 0.00005 0.00000 -0.00003 -0.00009 -0.00012 -0.00007 D58 -0.00003 0.00000 0.00001 -0.00004 -0.00003 -0.00006 D59 3.14159 -0.00000 0.00001 0.00005 0.00006 -3.14153 D60 3.14156 0.00000 -0.00001 -0.00010 -0.00011 3.14144 D61 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D62 -0.00002 -0.00000 0.00001 0.00009 0.00010 0.00008 D63 3.14156 -0.00000 0.00001 0.00007 0.00008 -3.14154 D64 3.14155 0.00000 0.00001 -0.00001 -0.00000 3.14155 D65 -0.00005 0.00000 0.00001 -0.00003 -0.00002 -0.00007 D66 0.00008 -0.00000 -0.00004 -0.00005 -0.00009 -0.00001 D67 -3.14158 -0.00000 0.00000 0.00002 0.00003 -3.14155 D68 -3.14151 -0.00000 -0.00004 -0.00003 -0.00007 -3.14157 D69 0.00002 -0.00000 0.00000 0.00004 0.00004 0.00007 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.055771 0.001800 NO RMS Displacement 0.012562 0.001200 NO Predicted change in Energy=-1.291213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089553 0.000629 0.004600 2 7 0 0.007837 0.068644 1.453172 3 6 0 1.320405 0.006907 2.075066 4 1 0 1.441742 0.797531 2.825351 5 1 0 1.511058 -0.960121 2.564521 6 1 0 2.083978 0.158221 1.310666 7 6 0 -1.128756 -0.079434 2.223197 8 6 0 -2.412795 -0.173449 1.632386 9 6 0 -3.546278 -0.302073 2.420409 10 6 0 -3.464141 -0.351744 3.819683 11 6 0 -2.191021 -0.272434 4.415558 12 6 0 -1.052975 -0.143321 3.641427 13 1 0 -0.090336 -0.094607 4.136562 14 1 0 -2.119578 -0.318698 5.496818 15 7 0 -4.679834 -0.485176 4.510072 16 7 0 -4.583833 -0.531046 5.771321 17 6 0 -5.820664 -0.656618 6.452278 18 6 0 -7.079176 -0.730312 5.829005 19 6 0 -8.226770 -0.853405 6.603930 20 6 0 -8.139496 -0.904648 8.001008 21 6 0 -6.891382 -0.831787 8.622158 22 6 0 -5.737070 -0.708292 7.850726 23 1 0 -4.753488 -0.649538 8.307322 24 1 0 -6.817433 -0.871081 9.705686 25 1 0 -9.041897 -1.001023 8.598980 26 1 0 -9.199092 -0.910340 6.120818 27 1 0 -7.127752 -0.689245 4.746604 28 1 0 -4.529020 -0.371871 1.963032 29 1 0 -2.524233 -0.149288 0.555359 30 1 0 -0.744653 0.789229 -0.385338 31 1 0 0.900928 0.147475 -0.428049 32 1 0 -0.477105 -0.967515 -0.346623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453435 0.000000 3 C 2.504965 1.453754 0.000000 4 H 3.307045 2.114292 1.096693 0.000000 5 H 3.168310 2.133806 1.100481 1.778251 0.000000 6 H 2.540646 2.082953 1.090984 1.765065 1.775127 7 C 2.451229 1.380835 2.455155 2.781926 2.803699 8 C 2.842085 2.439300 3.763679 4.150111 4.109058 9 C 4.228086 3.701987 4.888695 5.123811 5.102004 10 C 5.105573 4.222763 5.105312 5.135876 5.167027 11 C 4.893596 3.705002 4.229190 4.107377 4.195789 12 C 3.765025 2.441047 2.847629 2.788331 2.898475 13 H 4.133059 2.690142 2.500052 2.205095 2.405180 14 H 5.864079 4.585520 4.862910 4.589738 4.710765 15 N 6.450269 5.623665 6.494172 6.477446 6.506757 16 N 7.330505 6.331624 6.986539 6.837500 6.900389 17 C 8.651599 7.712878 8.402091 8.246920 8.304272 18 C 9.127584 8.367317 9.229763 9.163093 9.192486 19 C 10.511652 9.756496 10.601854 10.511107 10.542937 20 C 11.382603 10.497641 11.199886 11.022021 11.076627 21 C 11.010000 9.990212 10.535714 10.280982 10.359172 22 C 9.693230 8.633440 9.147553 8.891414 8.974562 23 H 9.545167 8.376477 8.727206 8.398029 8.504163 24 H 11.837877 10.750413 11.190248 10.878293 10.971233 25 H 12.450347 11.580347 12.286362 12.102738 12.156531 26 H 11.010072 10.368841 11.307930 11.269617 11.285258 27 H 8.514622 7.895424 8.887807 8.907185 8.914253 28 H 4.866526 4.586619 5.862747 6.145005 6.098391 29 H 2.500695 2.695355 4.137045 4.666720 4.580148 30 H 1.096857 2.113197 3.306066 3.884444 4.104890 31 H 1.090780 2.083944 2.541909 3.361497 3.248769 32 H 1.100389 2.132617 3.169403 4.105943 3.525280 6 7 8 9 10 6 H 0.000000 7 C 3.348261 0.000000 8 C 4.520451 1.416564 0.000000 9 C 5.757011 2.435749 1.386472 0.000000 10 C 6.110389 2.841997 2.433389 1.402562 0.000000 11 C 5.301078 2.443789 2.793748 2.412099 1.407904 12 C 3.919674 1.421690 2.426163 2.780764 2.426714 13 H 3.574528 2.177042 3.416274 3.864163 3.398396 14 H 5.951571 3.428640 3.878260 3.391171 2.149820 15 N 7.509947 4.243181 3.676644 2.384359 1.404404 16 N 8.051847 4.972997 4.687436 3.515332 2.257155 17 C 9.464856 6.342892 5.922700 4.642683 3.546365 18 C 10.255158 6.988061 6.300540 4.927807 4.153211 19 C 11.634155 8.376853 7.679901 6.301811 5.539524 20 C 12.264167 9.122202 8.595876 7.252850 6.296675 21 C 11.618740 8.644108 8.327548 7.066259 5.919475 22 C 10.231912 7.300761 7.071394 5.869662 4.641405 23 H 9.816141 7.104948 7.089448 6.019455 4.678676 24 H 12.278882 9.432678 9.223107 8.006216 6.794065 25 H 13.350972 10.203810 9.652113 8.298500 7.373914 26 H 12.312069 9.000677 8.169630 6.783607 6.204588 27 H 9.868123 6.536621 5.674083 4.288128 3.794092 28 H 6.666207 3.422718 2.151070 1.086208 2.140449 29 H 4.679813 2.175757 1.083046 2.132212 3.402973 30 H 3.357938 2.776069 2.789383 4.112451 5.136111 31 H 2.103058 3.346671 3.915246 5.300325 6.111160 32 H 3.251620 2.795945 2.879916 4.185582 5.163299 11 12 13 14 15 11 C 0.000000 12 C 1.382425 0.000000 13 H 2.126579 1.083607 0.000000 14 H 1.084605 2.147294 2.453230 0.000000 15 N 2.499677 3.745066 4.621207 2.748872 0.000000 16 N 2.762340 4.141707 4.801503 2.488573 1.265729 17 C 4.179729 5.558347 6.206051 3.837335 2.258993 18 C 5.108967 6.437791 7.218890 4.987724 2.748912 19 C 6.446454 7.793842 8.536114 6.229719 4.135286 20 C 6.974203 8.354900 8.965439 6.546275 4.932733 21 C 6.332595 7.705106 8.180357 5.727227 4.681916 22 C 4.956291 6.322827 6.786548 4.333465 3.511054 23 H 4.674856 5.976674 6.280779 3.865990 3.801520 24 H 7.053193 8.398444 8.767663 6.331631 5.631400 25 H 8.060172 9.441179 10.043168 7.616264 6.001072 26 H 7.240711 8.549557 9.357998 7.131545 4.816530 27 H 4.965344 6.198578 7.088793 5.077592 2.467771 28 H 3.389839 3.866799 4.950053 4.277369 2.554016 29 H 3.876510 3.418838 4.330341 4.960893 4.516546 30 H 5.125203 4.144822 4.653694 6.141471 6.408962 31 H 5.761684 4.523598 4.677272 6.666695 7.478649 32 H 5.108719 4.112841 4.583721 6.104463 6.440735 16 17 18 19 20 16 N 0.000000 17 C 1.417471 0.000000 18 C 2.503951 1.406326 0.000000 19 C 3.750752 2.418898 1.390192 0.000000 20 C 4.213528 2.799475 2.423276 1.400738 0.000000 21 C 3.680014 2.426005 2.801298 2.420118 1.396039 22 C 2.384386 1.401897 2.426745 2.788218 2.415117 23 H 2.544431 2.140118 3.399619 3.873860 3.409393 24 H 4.536940 3.409429 3.888057 3.406968 2.157523 25 H 5.300082 3.886294 3.405631 2.160196 1.086824 26 H 4.643988 3.404117 2.147466 1.087221 2.158214 27 H 2.747107 2.149155 1.084268 2.164359 3.414845 28 H 3.812008 4.680038 4.645161 5.953417 7.055249 29 H 5.620849 6.774769 6.992599 8.342657 9.356251 30 H 7.374746 8.637671 9.002957 10.369676 11.308568 31 H 8.305130 9.652216 10.178570 11.565698 12.405049 32 H 7.381392 8.653054 9.043339 10.410596 11.331334 21 22 23 24 25 21 C 0.000000 22 C 1.393841 0.000000 23 H 2.168623 1.085986 0.000000 24 H 1.086760 2.152803 2.502873 0.000000 25 H 2.157288 3.401096 4.312662 2.487956 0.000000 26 H 3.404173 3.875435 4.961069 4.304082 2.484798 27 H 3.885371 3.401461 4.279886 4.972108 4.312998 28 H 7.080695 6.019760 6.354330 8.089175 8.049702 29 H 9.198426 7.991069 8.081631 10.133166 10.387744 30 H 11.024743 9.746771 9.680039 11.893867 12.359904 31 H 11.982708 10.645820 10.436205 12.779012 13.478356 32 H 11.027257 9.743252 9.658122 11.885200 12.384692 26 27 28 29 30 26 H 0.000000 27 H 2.495555 0.000000 28 H 6.275883 3.821310 0.000000 29 H 8.723949 6.249038 2.459727 0.000000 30 H 10.802599 8.322660 4.602654 2.220952 0.000000 31 H 12.083751 9.588370 5.955781 3.575876 1.766807 32 H 10.858366 8.381498 4.701841 2.381974 1.777422 31 32 31 H 0.000000 32 H 1.774488 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.488427 -1.036060 0.047559 2 7 0 4.638216 0.136504 -0.073714 3 6 0 5.233824 1.455902 0.059850 4 1 0 4.911110 2.120950 -0.750275 5 1 0 4.983350 1.937693 1.017032 6 1 0 6.319219 1.364406 -0.001728 7 6 0 3.265253 -0.007599 -0.043491 8 6 0 2.658305 -1.287351 -0.021048 9 6 0 1.277793 -1.415365 -0.010730 10 6 0 0.437701 -0.292237 -0.013822 11 6 0 1.031839 0.984132 -0.022644 12 6 0 2.406949 1.125723 -0.033691 13 1 0 2.826619 2.124760 -0.031018 14 1 0 0.388088 1.857009 -0.016584 15 7 0 -0.943165 -0.547947 -0.000763 16 7 0 -1.683744 0.478509 -0.000814 17 6 0 -3.073999 0.202107 0.003229 18 6 0 -3.638939 -1.085746 0.008696 19 6 0 -5.021327 -1.232774 0.012999 20 6 0 -5.856227 -0.108047 0.011949 21 6 0 -5.297916 1.171478 0.006623 22 6 0 -3.912619 1.325509 0.002275 23 1 0 -3.451399 2.308679 -0.001871 24 1 0 -5.940628 2.047816 0.005830 25 1 0 -6.935911 -0.232369 0.015393 26 1 0 -5.456789 -2.228969 0.017288 27 1 0 -2.977469 -1.944870 0.009572 28 1 0 0.816784 -2.398770 0.004516 29 1 0 3.267002 -2.183070 -0.008255 30 1 0 5.306076 -1.743307 -0.770760 31 1 0 6.533321 -0.727720 -0.006522 32 1 0 5.337096 -1.569742 0.997895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0617923 0.1572394 0.1463865 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.1355615288 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000008 0.000031 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.732483152 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0097 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 0.000107504 0.000125363 0.000007544 2 7 -0.000110354 -0.000647451 -0.000010768 3 6 0.000180408 0.000363083 -0.000177107 4 1 -0.000006207 0.000084898 0.000237724 5 1 -0.000162759 -0.000049011 -0.000025783 6 1 0.000212821 -0.000046929 -0.000135049 7 6 -0.000448709 -0.000414868 0.000202830 8 6 0.000173538 0.000175935 0.000050588 9 6 -0.000068814 -0.000005343 0.000062329 10 6 0.000131054 -0.000249346 -0.000048268 11 6 -0.000053670 -0.000023537 0.000058063 12 6 0.000072074 0.000006589 -0.000039106 13 1 -0.000003237 0.000168414 -0.000006811 14 1 -0.000016511 0.000002343 0.000004751 15 7 -0.000128337 0.000215019 0.000099127 16 7 0.000035775 0.000344533 -0.000082491 17 6 0.000032257 -0.000336901 -0.000027419 18 6 -0.000006248 0.000009141 -0.000000849 19 6 0.000001187 0.000009895 -0.000009389 20 6 0.000006771 -0.000010717 0.000002278 21 6 -0.000003605 0.000023965 0.000000351 22 6 0.000008791 -0.000005430 -0.000002777 23 1 0.000001252 -0.000003614 -0.000003505 24 1 -0.000001095 0.000000743 -0.000000686 25 1 -0.000000960 0.000003464 0.000000035 26 1 -0.000001386 0.000003100 0.000003941 27 1 0.000004353 0.000007220 -0.000000867 28 1 0.000003283 -0.000010379 -0.000001976 29 1 -0.000037548 0.000192424 -0.000028090 30 1 -0.000181351 0.000140948 -0.000095500 31 1 0.000291613 0.000127960 -0.000137875 32 1 -0.000031888 -0.000201509 0.000104754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647451 RMS 0.000144864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603493 RMS 0.000099453 Search for a local minimum. Step number 15 out of a maximum of 165 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 8 9 10 11 12 13 14 15 DE= -1.96D-05 DEPred=-1.29D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.6171D+00 3.7812D-01 Trust test= 1.52D+00 RLast= 1.26D-01 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00059 0.00434 0.00765 0.01466 0.01520 Eigenvalues --- 0.01644 0.01758 0.01939 0.01975 0.02013 Eigenvalues --- 0.02038 0.02046 0.02100 0.02110 0.02112 Eigenvalues --- 0.02116 0.02133 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02181 0.02199 0.03866 0.06470 Eigenvalues --- 0.07234 0.07436 0.07785 0.09181 0.15810 Eigenvalues --- 0.15965 0.15980 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16049 Eigenvalues --- 0.16087 0.16115 0.16604 0.17225 0.21990 Eigenvalues --- 0.22000 0.22000 0.23034 0.23476 0.24045 Eigenvalues --- 0.24486 0.24994 0.25000 0.25051 0.25135 Eigenvalues --- 0.27239 0.30874 0.31873 0.31986 0.32373 Eigenvalues --- 0.33493 0.34954 0.35132 0.35181 0.35186 Eigenvalues --- 0.35241 0.35278 0.35435 0.35483 0.35857 Eigenvalues --- 0.36466 0.37757 0.39190 0.40381 0.41390 Eigenvalues --- 0.41951 0.42810 0.43002 0.43863 0.44441 Eigenvalues --- 0.45283 0.45399 0.46209 0.46339 0.46375 Eigenvalues --- 0.47026 0.48371 0.48528 0.52958 0.77731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-1.97353283D-05. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.03485 0.90954 -1.45611 -0.18511 0.85998 RFO-DIIS coefs: -0.16315 0.00000 Iteration 1 RMS(Cart)= 0.00535781 RMS(Int)= 0.00005623 Iteration 2 RMS(Cart)= 0.00004951 RMS(Int)= 0.00005222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74659 0.00010 0.00036 -0.00029 0.00007 2.74666 R2 2.07276 0.00024 -0.00075 0.00126 0.00051 2.07327 R3 2.06128 0.00034 -0.00027 0.00050 0.00023 2.06150 R4 2.07943 0.00015 -0.00084 0.00051 -0.00033 2.07911 R5 2.74720 0.00015 -0.00027 0.00015 -0.00012 2.74708 R6 2.60940 0.00037 0.00079 -0.00118 -0.00039 2.60901 R7 2.07245 0.00022 -0.00047 0.00076 0.00029 2.07274 R8 2.07961 0.00000 -0.00039 0.00019 -0.00020 2.07940 R9 2.06166 0.00024 0.00006 0.00019 0.00025 2.06191 R10 2.67692 -0.00013 0.00050 -0.00078 -0.00027 2.67665 R11 2.68660 -0.00002 0.00036 -0.00037 -0.00001 2.68659 R12 2.62005 0.00004 0.00002 -0.00001 0.00001 2.62006 R13 2.04666 0.00004 -0.00033 0.00048 0.00015 2.04681 R14 2.65046 -0.00004 -0.00022 0.00025 0.00003 2.65049 R15 2.05263 -0.00000 0.00000 -0.00000 -0.00000 2.05263 R16 2.66055 -0.00003 0.00001 0.00015 0.00016 2.66071 R17 2.65394 0.00001 -0.00067 0.00064 -0.00003 2.65390 R18 2.61240 0.00004 -0.00014 0.00007 -0.00007 2.61233 R19 2.04961 0.00000 0.00005 -0.00006 -0.00001 2.04959 R20 2.04772 0.00000 -0.00015 0.00023 0.00008 2.04780 R21 2.39188 -0.00012 -0.00007 0.00011 0.00004 2.39192 R22 2.67863 -0.00003 -0.00003 -0.00008 -0.00011 2.67852 R23 2.65757 -0.00000 0.00004 -0.00002 0.00002 2.65759 R24 2.64920 -0.00001 0.00002 -0.00001 0.00001 2.64921 R25 2.62708 -0.00001 -0.00003 0.00001 -0.00002 2.62706 R26 2.04897 0.00000 -0.00002 0.00003 0.00001 2.04898 R27 2.64701 0.00000 0.00001 -0.00000 0.00001 2.64702 R28 2.05455 -0.00000 -0.00000 0.00000 0.00000 2.05455 R29 2.63813 -0.00000 -0.00000 0.00001 0.00001 2.63814 R30 2.05380 0.00000 -0.00001 0.00000 -0.00000 2.05380 R31 2.63398 0.00000 -0.00003 0.00002 -0.00001 2.63397 R32 2.05368 -0.00000 -0.00000 0.00000 0.00000 2.05368 R33 2.05222 -0.00000 0.00000 -0.00000 0.00000 2.05222 A1 1.93980 0.00006 0.00323 -0.00099 0.00223 1.94204 A2 1.90516 0.00005 0.00101 -0.00035 0.00064 1.90581 A3 1.96371 -0.00025 -0.00196 -0.00035 -0.00231 1.96140 A4 1.88025 -0.00002 0.00048 0.00001 0.00047 1.88072 A5 1.88466 0.00007 -0.00122 0.00099 -0.00022 1.88444 A6 1.88773 0.00010 -0.00154 0.00075 -0.00079 1.88694 A7 2.07701 -0.00021 0.00041 0.00148 0.00151 2.07852 A8 2.08934 0.00019 0.00240 -0.00095 0.00110 2.09044 A9 2.09448 0.00004 0.00246 -0.00047 0.00164 2.09612 A10 1.94114 0.00006 0.00239 -0.00091 0.00148 1.94262 A11 1.96492 -0.00032 -0.00083 -0.00094 -0.00177 1.96315 A12 1.90319 0.00017 -0.00020 0.00107 0.00087 1.90406 A13 1.88604 0.00003 -0.00067 0.00018 -0.00049 1.88555 A14 1.87750 0.00003 -0.00012 0.00066 0.00054 1.87804 A15 1.88835 0.00003 -0.00061 0.00002 -0.00059 1.88776 A16 2.11841 0.00002 0.00059 -0.00095 -0.00037 2.11804 A17 2.11442 -0.00009 0.00002 -0.00003 -0.00001 2.11440 A18 2.05036 0.00006 -0.00059 0.00098 0.00038 2.05074 A19 2.10616 -0.00002 0.00027 -0.00047 -0.00021 2.10595 A20 2.10196 0.00003 0.00018 -0.00016 0.00002 2.10198 A21 2.07505 -0.00001 -0.00043 0.00063 0.00019 2.07525 A22 2.12051 -0.00002 0.00006 -0.00001 0.00004 2.12055 A23 2.10168 0.00001 0.00006 -0.00014 -0.00008 2.10160 A24 2.06099 0.00001 -0.00011 0.00015 0.00004 2.06103 A25 2.06372 0.00005 -0.00006 0.00010 0.00004 2.06376 A26 2.02986 -0.00001 0.00018 -0.00019 -0.00001 2.02985 A27 2.18959 -0.00004 -0.00012 0.00009 -0.00003 2.18956 A28 2.10909 -0.00004 0.00008 -0.00013 -0.00005 2.10904 A29 2.07042 0.00001 -0.00015 0.00011 -0.00003 2.07038 A30 2.10367 0.00004 0.00007 0.00001 0.00009 2.10376 A31 2.11640 -0.00002 0.00030 -0.00046 -0.00017 2.11623 A32 2.09573 -0.00001 0.00011 -0.00012 -0.00000 2.09573 A33 2.07105 0.00003 -0.00041 0.00058 0.00017 2.07122 A34 2.01267 -0.00015 -0.00135 0.00157 0.00022 2.01289 A35 1.99954 -0.00005 0.00020 -0.00033 -0.00013 1.99941 A36 2.18045 -0.00001 0.00011 -0.00014 -0.00003 2.18042 A37 2.01579 -0.00000 -0.00007 0.00009 0.00002 2.01582 A38 2.08694 0.00001 -0.00004 0.00005 0.00000 2.08695 A39 2.09015 -0.00000 0.00001 -0.00001 0.00000 2.09015 A40 2.07206 -0.00000 -0.00004 0.00002 -0.00002 2.07205 A41 2.12097 0.00001 0.00002 -0.00001 0.00001 2.12098 A42 2.10339 -0.00000 0.00001 -0.00002 -0.00001 2.10339 A43 2.08886 0.00001 0.00000 0.00001 0.00002 2.08887 A44 2.09093 -0.00000 -0.00001 0.00000 -0.00001 2.09092 A45 2.09159 0.00000 -0.00002 0.00002 0.00001 2.09160 A46 2.09471 -0.00000 0.00002 -0.00002 -0.00001 2.09471 A47 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A48 2.09298 -0.00000 0.00001 -0.00001 0.00000 2.09298 A49 2.09736 -0.00000 -0.00001 0.00001 -0.00000 2.09735 A50 2.09285 0.00000 0.00000 -0.00000 0.00000 2.09286 A51 2.10131 -0.00001 0.00003 -0.00003 -0.00001 2.10131 A52 2.06170 -0.00000 -0.00003 0.00002 -0.00001 2.06169 A53 2.12017 0.00001 -0.00000 0.00002 0.00002 2.12019 D1 -2.30574 -0.00003 0.02284 0.00026 0.02307 -2.28267 D2 1.06141 -0.00013 0.00058 0.00001 0.00059 1.06201 D3 -0.23428 0.00002 0.02598 -0.00055 0.02542 -0.20886 D4 3.13288 -0.00009 0.00372 -0.00080 0.00294 3.13581 D5 1.86143 0.00001 0.02346 -0.00007 0.02338 1.88480 D6 -1.05461 -0.00010 0.00119 -0.00032 0.00090 -1.05371 D7 2.30708 0.00005 -0.01014 0.00096 -0.00916 2.29792 D8 -1.85648 -0.00009 -0.00986 -0.00013 -0.00998 -1.86646 D9 0.23944 -0.00013 -0.01130 0.00002 -0.01127 0.22817 D10 -1.06075 0.00018 0.01218 0.00115 0.01332 -1.04743 D11 1.05887 0.00004 0.01246 0.00006 0.01250 1.07137 D12 -3.12839 -0.00001 0.01102 0.00021 0.01121 -3.11718 D13 -0.10359 -0.00016 0.00887 -0.00280 0.00616 -0.09743 D14 3.03797 0.00001 0.00550 -0.00088 0.00471 3.04268 D15 -3.01734 -0.00023 -0.01314 -0.00331 -0.01653 -3.03387 D16 0.12422 -0.00006 -0.01651 -0.00138 -0.01798 0.10624 D17 -3.12487 0.00005 -0.00518 0.00126 -0.00392 -3.12879 D18 0.02037 -0.00000 -0.00696 0.00165 -0.00531 0.01506 D19 0.01676 -0.00011 -0.00193 -0.00060 -0.00252 0.01423 D20 -3.12119 -0.00017 -0.00371 -0.00021 -0.00392 -3.12510 D21 3.12535 -0.00006 0.00499 -0.00137 0.00361 3.12896 D22 -0.02027 -0.00001 0.00420 -0.00020 0.00400 -0.01627 D23 -0.01628 0.00011 0.00174 0.00048 0.00222 -0.01406 D24 3.12129 0.00016 0.00095 0.00166 0.00261 3.12390 D25 -0.00686 0.00004 0.00077 0.00049 0.00126 -0.00560 D26 3.13949 0.00001 0.00020 0.00021 0.00041 3.13991 D27 3.13114 0.00010 0.00253 0.00010 0.00263 3.13377 D28 -0.00569 0.00007 0.00196 -0.00017 0.00179 -0.00391 D29 -0.00415 0.00003 0.00062 -0.00022 0.00040 -0.00375 D30 -3.14021 -0.00002 0.00014 -0.00014 -0.00001 -3.14022 D31 3.13279 0.00006 0.00118 0.00005 0.00123 3.13402 D32 -0.00327 0.00001 0.00070 0.00012 0.00082 -0.00245 D33 0.00470 -0.00003 -0.00082 0.00010 -0.00072 0.00398 D34 -3.13267 -0.00006 -0.00098 -0.00024 -0.00122 -3.13389 D35 3.14021 0.00002 -0.00028 0.00001 -0.00027 3.13994 D36 0.00283 -0.00001 -0.00044 -0.00033 -0.00077 0.00206 D37 3.13898 0.00005 0.00075 -0.00009 0.00066 3.13964 D38 0.00337 -0.00001 0.00022 -0.00001 0.00021 0.00358 D39 0.00574 -0.00004 -0.00038 -0.00025 -0.00063 0.00511 D40 -3.13189 -0.00009 0.00039 -0.00141 -0.00101 -3.13290 D41 -3.14015 -0.00001 -0.00022 0.00010 -0.00012 -3.14027 D42 0.00541 -0.00006 0.00056 -0.00106 -0.00050 0.00490 D43 3.13444 0.00060 0.00227 0.00321 0.00549 3.13993 D44 0.00140 -0.00004 -0.00038 -0.00028 -0.00065 0.00075 D45 -3.14083 -0.00001 -0.00016 -0.00004 -0.00020 -3.14103 D46 3.14101 0.00003 0.00022 0.00020 0.00042 3.14143 D47 -0.00045 0.00002 0.00017 0.00015 0.00031 -0.00013 D48 0.00008 -0.00000 -0.00000 -0.00005 -0.00005 0.00003 D49 -3.14138 -0.00001 -0.00006 -0.00010 -0.00015 -3.14153 D50 -3.14106 -0.00003 -0.00022 -0.00019 -0.00041 -3.14148 D51 0.00048 -0.00002 -0.00016 -0.00016 -0.00033 0.00016 D52 -0.00007 0.00000 -0.00002 0.00003 0.00001 -0.00006 D53 3.14147 0.00001 0.00004 0.00006 0.00010 3.14158 D54 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D55 -3.14152 -0.00000 -0.00003 -0.00001 -0.00004 -3.14157 D56 3.14144 0.00001 0.00006 0.00007 0.00013 3.14157 D57 -0.00007 0.00001 0.00002 0.00004 0.00006 -0.00001 D58 -0.00006 0.00000 0.00001 0.00003 0.00004 -0.00003 D59 -3.14153 -0.00000 -0.00003 -0.00002 -0.00005 -3.14158 D60 3.14144 0.00001 0.00005 0.00006 0.00011 3.14155 D61 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D62 0.00008 -0.00001 -0.00003 -0.00005 -0.00008 0.00000 D63 -3.14154 -0.00000 -0.00002 -0.00003 -0.00005 3.14159 D64 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D65 -0.00007 0.00000 0.00002 0.00002 0.00004 -0.00004 D66 -0.00001 0.00000 0.00003 0.00002 0.00005 0.00004 D67 -3.14155 -0.00000 -0.00003 -0.00001 -0.00004 3.14159 D68 -3.14157 0.00000 0.00002 0.00000 0.00003 -3.14155 D69 0.00007 -0.00000 -0.00004 -0.00003 -0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.030094 0.001800 NO RMS Displacement 0.005361 0.001200 NO Predicted change in Energy=-8.104368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089752 -0.004954 0.003777 2 7 0 0.008179 0.057010 1.452621 3 6 0 1.321097 0.009959 2.074916 4 1 0 1.436180 0.803772 2.823040 5 1 0 1.518848 -0.953827 2.567697 6 1 0 2.084193 0.163901 1.310373 7 6 0 -1.128721 -0.083483 2.223238 8 6 0 -2.413162 -0.171317 1.632695 9 6 0 -3.546748 -0.297017 2.421050 10 6 0 -3.464285 -0.348189 3.820268 11 6 0 -2.190696 -0.272974 4.415874 12 6 0 -1.052524 -0.147187 3.641449 13 1 0 -0.089540 -0.100604 4.136205 14 1 0 -2.119194 -0.319267 5.497121 15 7 0 -4.680149 -0.478336 4.510944 16 7 0 -4.584203 -0.524904 5.772194 17 6 0 -5.820837 -0.654169 6.452693 18 6 0 -7.079041 -0.729871 5.829017 19 6 0 -8.226571 -0.856082 6.603519 20 6 0 -8.139547 -0.908453 8.000575 21 6 0 -6.891751 -0.833527 8.622127 22 6 0 -5.737497 -0.706948 7.851121 23 1 0 -4.754157 -0.646500 8.308020 24 1 0 -6.818014 -0.873635 9.705641 25 1 0 -9.041905 -1.007222 8.598220 26 1 0 -9.198658 -0.914526 6.120115 27 1 0 -7.127413 -0.687767 4.746642 28 1 0 -4.529915 -0.362477 1.963947 29 1 0 -2.524957 -0.143345 0.555717 30 1 0 -0.737064 0.790614 -0.385774 31 1 0 0.902317 0.131550 -0.428927 32 1 0 -0.486898 -0.968652 -0.348410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453471 0.000000 3 C 2.506059 1.453692 0.000000 4 H 3.306168 2.115393 1.096847 0.000000 5 H 3.172009 2.132442 1.100373 1.777973 0.000000 6 H 2.541996 2.083625 1.091118 1.765649 1.774767 7 C 2.451863 1.380627 2.456082 2.779514 2.808161 8 C 2.842409 2.438740 3.764720 4.145498 4.116704 9 C 4.228395 3.701445 4.889781 5.118877 5.110104 10 C 5.105965 4.222315 5.106310 5.131865 5.173716 11 C 4.894119 3.704701 4.229991 4.104964 4.200004 12 C 3.765610 2.440852 2.848298 2.787072 2.900959 13 H 4.133535 2.689984 2.500207 2.206835 2.403147 14 H 5.864662 4.585334 4.863691 4.588313 4.713761 15 N 6.450611 5.623198 6.495200 6.473199 6.513821 16 N 7.331103 6.331454 6.987740 6.834318 6.906519 17 C 8.651898 7.712583 8.403168 8.244045 8.309872 18 C 9.127381 8.366643 9.230544 9.159528 9.198372 19 C 10.511367 9.755849 10.602652 10.507897 10.548488 20 C 11.382631 10.497298 11.200924 11.019670 11.081642 21 C 11.010435 9.990191 10.536997 10.279329 10.363820 22 C 9.693845 8.633495 9.148894 8.889630 8.979424 23 H 9.546136 8.376829 8.728760 8.396939 8.508604 24 H 11.838508 10.750598 11.191686 10.877298 10.975424 25 H 12.450302 11.579991 12.287390 12.100523 12.161395 26 H 11.009500 10.367991 11.308562 11.266013 11.290977 27 H 8.514087 7.894425 8.888322 8.902813 8.920562 28 H 4.866738 4.586036 5.863904 6.139420 6.107515 29 H 2.500803 2.694691 4.138068 4.661373 4.588824 30 H 1.097129 2.115008 3.301582 3.875519 4.105509 31 H 1.090901 2.084528 2.541533 3.363358 3.246214 32 H 1.100216 2.130914 3.177898 4.110695 3.539339 6 7 8 9 10 6 H 0.000000 7 C 3.349230 0.000000 8 C 4.521335 1.416420 0.000000 9 C 5.757911 2.435483 1.386477 0.000000 10 C 6.111253 2.841730 2.433437 1.402580 0.000000 11 C 5.301855 2.443634 2.793906 2.412215 1.407989 12 C 3.920419 1.421684 2.426316 2.780822 2.426719 13 H 3.574969 2.177069 3.416399 3.864275 3.398532 14 H 5.952376 3.428548 3.878414 3.391257 2.149870 15 N 7.510822 4.242894 3.676657 2.384352 1.404385 16 N 8.052938 4.972956 4.687632 3.515454 2.257313 17 C 9.465844 6.342707 5.922649 4.642542 3.546354 18 C 10.255819 6.987544 6.300121 4.927342 4.152977 19 C 11.634845 8.376350 7.679434 6.301298 5.539297 20 C 12.265138 9.121945 8.595623 7.252500 6.296582 21 C 11.619990 8.644123 8.327571 7.066134 5.919538 22 C 10.233210 7.300862 7.071557 5.869676 4.641549 23 H 9.817680 7.105304 7.089853 6.019668 4.678962 24 H 12.280321 9.432854 9.223254 8.006181 6.794204 25 H 13.351939 10.203536 9.651813 8.298107 7.373804 26 H 12.312569 9.000010 8.168981 6.782956 6.204279 27 H 9.868484 6.535827 5.673407 4.287451 3.793678 28 H 6.667133 3.422454 2.151026 1.086207 2.140490 29 H 4.680617 2.175704 1.083127 2.132401 3.403173 30 H 3.350996 2.779278 2.794429 4.117708 5.140563 31 H 2.103103 3.347437 3.915918 5.300963 6.111711 32 H 3.262629 2.794429 2.875937 4.181349 5.160201 11 12 13 14 15 11 C 0.000000 12 C 1.382386 0.000000 13 H 2.126684 1.083648 0.000000 14 H 1.084597 2.147305 2.453448 0.000000 15 N 2.499718 3.745042 4.621342 2.748879 0.000000 16 N 2.762598 4.141920 4.801925 2.488819 1.265751 17 C 4.179937 5.558501 6.206474 3.837634 2.258866 18 C 5.108977 6.437692 7.219052 4.987868 2.748685 19 C 6.446518 7.793801 8.536373 6.229955 4.135054 20 C 6.974435 8.355082 8.965968 6.546683 4.932541 21 C 6.332985 7.705503 8.181122 5.727776 4.681791 22 C 4.956718 6.323262 6.787317 4.334019 3.510987 23 H 4.675431 5.977314 6.281775 3.866686 3.801519 24 H 7.053687 8.398989 8.768612 6.332287 5.631306 25 H 8.060409 9.441368 10.043723 7.616693 6.000871 26 H 7.240688 8.549391 9.358120 7.131709 4.816287 27 H 4.965143 6.198222 7.088657 5.077526 2.467492 28 H 3.389971 3.866860 4.950173 4.277472 2.554053 29 H 3.876771 3.419037 4.330471 4.961156 4.516734 30 H 5.128361 4.146988 4.654229 6.144150 6.413735 31 H 5.762158 4.524053 4.677403 6.667144 7.479185 32 H 5.107377 4.112628 4.585103 6.103796 6.437164 16 17 18 19 20 16 N 0.000000 17 C 1.417411 0.000000 18 C 2.503888 1.406335 0.000000 19 C 3.750683 2.418899 1.390183 0.000000 20 C 4.213462 2.799466 2.423268 1.400743 0.000000 21 C 3.679965 2.425998 2.801301 2.420131 1.396043 22 C 2.384358 1.401902 2.426760 2.788232 2.415115 23 H 2.544422 2.140117 3.399630 3.873874 3.409399 24 H 4.536907 3.409427 3.888060 3.406978 2.157524 25 H 5.300015 3.886284 3.405619 2.160195 1.086823 26 H 4.643927 3.404125 2.147467 1.087221 2.158214 27 H 2.747035 2.149158 1.084274 2.164363 3.414849 28 H 3.812096 4.679787 4.644544 5.952691 7.054672 29 H 5.621184 6.774813 6.992237 8.342200 9.356009 30 H 7.379135 8.642730 9.008672 10.375670 11.314346 31 H 8.305825 9.652712 10.178702 11.565781 12.405378 32 H 7.378794 8.648977 9.037365 10.404062 11.325732 21 22 23 24 25 21 C 0.000000 22 C 1.393834 0.000000 23 H 2.168628 1.085987 0.000000 24 H 1.086760 2.152799 2.502886 0.000000 25 H 2.157291 3.401092 4.312669 2.487954 0.000000 26 H 3.404182 3.875449 4.961084 4.304084 2.484787 27 H 3.885379 3.401474 4.279890 4.972116 4.313001 28 H 7.080361 6.019612 6.354385 8.088912 8.049057 29 H 9.198490 7.991306 8.082122 10.133349 10.387431 30 H 11.029972 9.751587 9.684234 11.898921 12.365869 31 H 11.983340 10.646567 10.437207 12.779803 13.478639 32 H 11.023199 9.740102 9.656452 11.881750 12.378683 26 27 28 29 30 26 H 0.000000 27 H 2.495577 0.000000 28 H 6.275002 3.820498 0.000000 29 H 8.723275 6.248428 2.459875 0.000000 30 H 10.808916 8.328497 4.608311 2.226038 0.000000 31 H 12.083622 9.588241 5.956429 3.576492 1.767427 32 H 10.850784 8.374658 4.696853 2.377449 1.777356 31 32 31 H 0.000000 32 H 1.773935 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.488438 -1.036963 0.052029 2 7 0 4.637934 0.136042 -0.063211 3 6 0 5.234816 1.456227 0.055364 4 1 0 4.908818 2.115505 -0.758363 5 1 0 4.988096 1.945354 1.009673 6 1 0 6.320147 1.364343 -0.009082 7 6 0 3.264999 -0.007677 -0.040268 8 6 0 2.658094 -1.287378 -0.023662 9 6 0 1.277539 -1.415153 -0.015956 10 6 0 0.437607 -0.291880 -0.017544 11 6 0 1.031931 0.984516 -0.022598 12 6 0 2.407044 1.125904 -0.030634 13 1 0 2.827045 2.124840 -0.026068 14 1 0 0.388233 1.857424 -0.016520 15 7 0 -0.943296 -0.547423 -0.007437 16 7 0 -1.683974 0.478989 -0.006819 17 6 0 -3.074095 0.202309 0.001289 18 6 0 -3.638712 -1.085683 0.009152 19 6 0 -5.021041 -1.233040 0.016911 20 6 0 -5.856209 -0.108507 0.016947 21 6 0 -5.298223 1.171153 0.009171 22 6 0 -3.912985 1.325516 0.001400 23 1 0 -3.452000 2.308788 -0.004743 24 1 0 -5.941154 2.047330 0.009158 25 1 0 -6.935851 -0.233086 0.023051 26 1 0 -5.456264 -2.229330 0.023008 27 1 0 -2.977018 -1.944642 0.009019 28 1 0 0.816395 -2.398549 -0.004798 29 1 0 3.266808 -2.183229 -0.014667 30 1 0 5.312179 -1.738941 -0.772501 31 1 0 6.533697 -0.727820 0.008091 32 1 0 5.330995 -1.577313 0.997391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0615049 0.1572336 0.1463786 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.1124186724 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000005 0.000002 0.000004 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.732493464 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0097 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 0.000124577 -0.000051207 0.000028314 2 7 -0.000047160 -0.000117910 -0.000086858 3 6 0.000130419 0.000107039 -0.000140114 4 1 -0.000077974 0.000120739 0.000119547 5 1 -0.000068310 -0.000065393 0.000056959 6 1 0.000081756 -0.000029352 -0.000108797 7 6 -0.000139909 -0.000503859 0.000095116 8 6 0.000025140 0.000147140 0.000007665 9 6 -0.000065819 0.000051630 0.000033009 10 6 0.000120279 -0.000085286 0.000019489 11 6 -0.000106220 0.000032055 0.000035317 12 6 0.000080615 0.000039535 0.000010556 13 1 -0.000019662 0.000090519 -0.000022304 14 1 -0.000013711 -0.000012414 0.000010068 15 7 -0.000095277 0.000018023 0.000053531 16 7 0.000096569 0.000119068 -0.000131023 17 6 -0.000011340 -0.000083853 0.000005997 18 6 -0.000003891 0.000001325 -0.000000920 19 6 0.000000478 0.000003384 0.000000365 20 6 0.000004607 -0.000002605 0.000003245 21 6 -0.000009151 0.000002685 0.000000050 22 6 0.000006485 0.000000599 -0.000009259 23 1 0.000000220 -0.000000450 -0.000003023 24 1 -0.000001314 0.000000068 0.000000150 25 1 -0.000001562 0.000000959 0.000001220 26 1 -0.000001441 0.000000708 0.000003044 27 1 0.000004815 0.000002404 0.000004763 28 1 -0.000002477 0.000000063 0.000008096 29 1 -0.000023813 0.000103656 0.000020480 30 1 -0.000130990 0.000150497 0.000001551 31 1 0.000217975 0.000142222 -0.000040193 32 1 -0.000073912 -0.000181985 0.000023958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503859 RMS 0.000088043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232105 RMS 0.000063905 Search for a local minimum. Step number 16 out of a maximum of 165 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 10 11 12 13 14 15 16 DE= -1.03D-05 DEPred=-8.10D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 1.6171D+00 1.7346D-01 Trust test= 1.27D+00 RLast= 5.78D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00055 0.00405 0.00764 0.01467 0.01528 Eigenvalues --- 0.01647 0.01771 0.01939 0.01975 0.02016 Eigenvalues --- 0.02034 0.02046 0.02100 0.02111 0.02114 Eigenvalues --- 0.02117 0.02132 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02182 0.02200 0.04109 0.06470 Eigenvalues --- 0.07232 0.07569 0.07876 0.08087 0.15765 Eigenvalues --- 0.15981 0.15982 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16051 Eigenvalues --- 0.16096 0.16121 0.16464 0.18279 0.21996 Eigenvalues --- 0.22000 0.22000 0.23036 0.23474 0.24051 Eigenvalues --- 0.24406 0.24923 0.25000 0.25002 0.25114 Eigenvalues --- 0.27264 0.30174 0.31639 0.31997 0.32400 Eigenvalues --- 0.32959 0.33697 0.35132 0.35181 0.35186 Eigenvalues --- 0.35241 0.35278 0.35415 0.35456 0.35484 Eigenvalues --- 0.35875 0.37305 0.39411 0.40412 0.41390 Eigenvalues --- 0.41951 0.42888 0.43058 0.43966 0.44411 Eigenvalues --- 0.45284 0.45399 0.46239 0.46347 0.46890 Eigenvalues --- 0.47275 0.48547 0.49884 0.52453 0.77752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.65367063D-06. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.42639 -0.00226 -0.49165 -0.00864 0.16783 RFO-DIIS coefs: -0.07325 -0.01841 0.00000 Iteration 1 RMS(Cart)= 0.00621054 RMS(Int)= 0.00005734 Iteration 2 RMS(Cart)= 0.00006421 RMS(Int)= 0.00004640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74666 -0.00003 0.00005 -0.00012 -0.00008 2.74658 R2 2.07327 0.00019 0.00079 -0.00003 0.00076 2.07403 R3 2.06150 0.00023 0.00038 -0.00019 0.00019 2.06170 R4 2.07911 0.00018 -0.00011 -0.00008 -0.00020 2.07891 R5 2.74708 0.00003 -0.00023 0.00004 -0.00019 2.74689 R6 2.60901 0.00022 -0.00070 0.00028 -0.00042 2.60859 R7 2.07274 0.00016 0.00038 0.00003 0.00041 2.07315 R8 2.07940 0.00007 -0.00004 -0.00004 -0.00008 2.07932 R9 2.06191 0.00013 0.00032 -0.00016 0.00016 2.06207 R10 2.67665 0.00000 -0.00009 0.00010 0.00001 2.67665 R11 2.68659 0.00002 0.00014 -0.00000 0.00014 2.68673 R12 2.62006 0.00003 -0.00005 0.00005 -0.00000 2.62006 R13 2.04681 -0.00002 0.00013 -0.00007 0.00006 2.04687 R14 2.65049 -0.00004 0.00006 -0.00008 -0.00002 2.65047 R15 2.05263 -0.00000 0.00000 -0.00000 -0.00000 2.05263 R16 2.66071 -0.00006 0.00017 -0.00012 0.00005 2.66076 R17 2.65390 -0.00003 -0.00010 -0.00015 -0.00025 2.65365 R18 2.61233 0.00005 -0.00010 0.00009 -0.00002 2.61231 R19 2.04959 0.00001 -0.00002 0.00005 0.00003 2.04962 R20 2.04780 -0.00002 0.00002 -0.00002 -0.00000 2.04780 R21 2.39192 -0.00012 0.00011 -0.00020 -0.00008 2.39184 R22 2.67852 0.00002 -0.00008 0.00006 -0.00002 2.67850 R23 2.65759 -0.00000 0.00002 -0.00001 0.00002 2.65760 R24 2.64921 -0.00001 0.00002 -0.00002 -0.00000 2.64921 R25 2.62706 0.00000 -0.00002 0.00001 -0.00000 2.62706 R26 2.04898 -0.00000 0.00001 -0.00002 -0.00001 2.04897 R27 2.64702 -0.00000 0.00001 -0.00000 0.00000 2.64702 R28 2.05455 0.00000 0.00000 0.00000 0.00000 2.05455 R29 2.63814 -0.00001 0.00001 -0.00001 -0.00001 2.63813 R30 2.05380 0.00000 -0.00000 0.00001 0.00000 2.05380 R31 2.63397 0.00001 -0.00002 0.00002 0.00000 2.63397 R32 2.05368 -0.00000 0.00000 -0.00000 0.00000 2.05368 R33 2.05222 -0.00000 0.00000 -0.00000 -0.00000 2.05222 A1 1.94204 -0.00009 0.00213 -0.00063 0.00150 1.94354 A2 1.90581 -0.00005 0.00069 -0.00049 0.00020 1.90600 A3 1.96140 -0.00008 -0.00212 0.00028 -0.00184 1.95956 A4 1.88072 0.00003 0.00074 -0.00023 0.00050 1.88121 A5 1.88444 0.00008 -0.00048 0.00037 -0.00011 1.88433 A6 1.88694 0.00011 -0.00093 0.00073 -0.00020 1.88674 A7 2.07852 -0.00013 0.00246 -0.00018 0.00195 2.08047 A8 2.09044 0.00018 0.00072 0.00052 0.00090 2.09134 A9 2.09612 -0.00003 0.00209 -0.00025 0.00152 2.09763 A10 1.94262 -0.00011 0.00151 -0.00069 0.00082 1.94344 A11 1.96315 -0.00009 -0.00136 0.00015 -0.00120 1.96195 A12 1.90406 0.00004 0.00063 -0.00021 0.00041 1.90447 A13 1.88555 0.00005 -0.00053 0.00014 -0.00039 1.88516 A14 1.87804 0.00008 0.00035 0.00045 0.00079 1.87884 A15 1.88776 0.00004 -0.00059 0.00021 -0.00039 1.88737 A16 2.11804 0.00007 -0.00073 0.00026 -0.00046 2.11758 A17 2.11440 -0.00007 0.00049 -0.00032 0.00017 2.11458 A18 2.05074 0.00000 0.00024 0.00006 0.00029 2.05103 A19 2.10595 -0.00000 -0.00015 0.00002 -0.00013 2.10582 A20 2.10198 0.00002 -0.00017 0.00008 -0.00009 2.10189 A21 2.07525 -0.00002 0.00033 -0.00010 0.00023 2.07547 A22 2.12055 -0.00002 0.00009 -0.00017 -0.00008 2.12047 A23 2.10160 0.00002 -0.00007 0.00014 0.00007 2.10167 A24 2.06103 0.00000 -0.00002 0.00004 0.00002 2.06105 A25 2.06376 0.00005 -0.00004 0.00024 0.00021 2.06397 A26 2.02985 -0.00001 0.00000 -0.00000 -0.00000 2.02985 A27 2.18956 -0.00005 0.00004 -0.00024 -0.00020 2.18936 A28 2.10904 -0.00002 0.00003 -0.00007 -0.00004 2.10900 A29 2.07038 -0.00001 -0.00007 -0.00002 -0.00009 2.07030 A30 2.10376 0.00003 0.00004 0.00009 0.00013 2.10388 A31 2.11623 -0.00001 -0.00014 -0.00007 -0.00021 2.11602 A32 2.09573 -0.00001 0.00007 -0.00008 -0.00001 2.09571 A33 2.07122 0.00003 0.00007 0.00016 0.00023 2.07145 A34 2.01289 -0.00023 0.00046 -0.00132 -0.00086 2.01203 A35 1.99941 0.00000 -0.00000 -0.00000 -0.00001 1.99941 A36 2.18042 0.00001 0.00000 0.00004 0.00004 2.18046 A37 2.01582 -0.00001 0.00003 -0.00004 -0.00002 2.01580 A38 2.08695 -0.00000 -0.00003 -0.00000 -0.00003 2.08692 A39 2.09015 0.00000 0.00001 0.00000 0.00001 2.09017 A40 2.07205 -0.00001 -0.00001 -0.00003 -0.00004 2.07201 A41 2.12098 0.00000 -0.00000 0.00003 0.00003 2.12101 A42 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10339 A43 2.08887 0.00000 0.00000 0.00001 0.00001 2.08889 A44 2.09092 -0.00000 -0.00000 -0.00001 -0.00002 2.09091 A45 2.09160 -0.00000 -0.00001 -0.00001 -0.00001 2.09158 A46 2.09471 0.00000 0.00000 0.00000 0.00001 2.09471 A47 2.09688 0.00000 0.00000 0.00000 0.00001 2.09689 A48 2.09298 0.00000 0.00000 0.00000 0.00001 2.09299 A49 2.09735 -0.00000 -0.00000 -0.00001 -0.00001 2.09734 A50 2.09286 0.00000 -0.00000 0.00000 0.00000 2.09286 A51 2.10131 0.00000 0.00001 0.00000 0.00001 2.10132 A52 2.06169 -0.00000 -0.00001 -0.00001 -0.00003 2.06166 A53 2.12019 0.00000 0.00000 0.00001 0.00001 2.12020 D1 -2.28267 0.00000 0.02954 -0.00011 0.02943 -2.25324 D2 1.06201 -0.00006 0.00398 -0.00061 0.00337 1.06538 D3 -0.20886 -0.00004 0.03218 -0.00110 0.03109 -0.17777 D4 3.13581 -0.00010 0.00662 -0.00159 0.00503 3.14085 D5 1.88480 0.00002 0.03013 -0.00033 0.02979 1.91460 D6 -1.05371 -0.00004 0.00456 -0.00083 0.00374 -1.04997 D7 2.29792 -0.00002 -0.01423 -0.00115 -0.01540 2.28252 D8 -1.86646 -0.00010 -0.01478 -0.00136 -0.01617 -1.88263 D9 0.22817 -0.00007 -0.01597 -0.00115 -0.01714 0.21102 D10 -1.04743 0.00007 0.01121 -0.00057 0.01067 -1.03675 D11 1.07137 -0.00001 0.01066 -0.00077 0.00991 1.08128 D12 -3.11718 0.00001 0.00947 -0.00056 0.00894 -3.10825 D13 -0.09743 -0.00014 0.00829 -0.00187 0.00641 -0.09102 D14 3.04268 0.00002 0.00706 0.00037 0.00742 3.05010 D15 -3.03387 -0.00019 -0.01759 -0.00237 -0.01995 -3.05383 D16 0.10624 -0.00003 -0.01882 -0.00014 -0.01894 0.08730 D17 -3.12879 0.00009 -0.00339 0.00144 -0.00195 -3.13074 D18 0.01506 0.00004 -0.00477 0.00122 -0.00356 0.01151 D19 0.01423 -0.00007 -0.00221 -0.00072 -0.00293 0.01131 D20 -3.12510 -0.00012 -0.00359 -0.00094 -0.00453 -3.12963 D21 3.12896 -0.00009 0.00321 -0.00139 0.00182 3.13078 D22 -0.01627 -0.00005 0.00311 -0.00080 0.00231 -0.01396 D23 -0.01406 0.00008 0.00202 0.00077 0.00279 -0.01127 D24 3.12390 0.00011 0.00193 0.00136 0.00328 3.12718 D25 -0.00560 0.00002 0.00099 0.00011 0.00111 -0.00449 D26 3.13991 0.00001 0.00027 -0.00000 0.00026 3.14017 D27 3.13377 0.00006 0.00235 0.00033 0.00269 3.13646 D28 -0.00391 0.00005 0.00163 0.00021 0.00184 -0.00206 D29 -0.00375 0.00003 0.00049 0.00047 0.00095 -0.00279 D30 -3.14022 -0.00000 0.00009 -0.00004 0.00005 -3.14017 D31 3.13402 0.00005 0.00120 0.00058 0.00178 3.13580 D32 -0.00245 0.00001 0.00080 0.00008 0.00087 -0.00158 D33 0.00398 -0.00003 -0.00068 -0.00042 -0.00110 0.00288 D34 -3.13389 -0.00004 -0.00100 -0.00044 -0.00144 -3.13533 D35 3.13994 0.00001 -0.00024 0.00013 -0.00011 3.13983 D36 0.00206 -0.00000 -0.00056 0.00012 -0.00044 0.00162 D37 3.13964 0.00005 0.00069 0.00090 0.00159 3.14123 D38 0.00358 0.00001 0.00026 0.00035 0.00061 0.00420 D39 0.00511 -0.00002 -0.00061 -0.00020 -0.00080 0.00430 D40 -3.13290 -0.00006 -0.00051 -0.00078 -0.00129 -3.13419 D41 -3.14027 -0.00001 -0.00028 -0.00018 -0.00046 -3.14073 D42 0.00490 -0.00005 -0.00018 -0.00077 -0.00095 0.00396 D43 3.13993 0.00015 -0.00021 0.00143 0.00122 3.14115 D44 0.00075 -0.00001 -0.00003 -0.00017 -0.00020 0.00055 D45 -3.14103 -0.00000 -0.00002 -0.00007 -0.00008 -3.14111 D46 3.14143 0.00001 0.00001 0.00009 0.00010 3.14154 D47 -0.00013 0.00000 0.00003 0.00005 0.00008 -0.00005 D48 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D49 -3.14153 -0.00000 0.00002 -0.00005 -0.00003 -3.14157 D50 -3.14148 -0.00001 -0.00000 -0.00008 -0.00008 -3.14156 D51 0.00016 -0.00000 -0.00001 -0.00007 -0.00008 0.00008 D52 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 D53 3.14158 0.00000 -0.00000 0.00003 0.00003 -3.14158 D54 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 D55 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14158 D56 3.14157 0.00000 -0.00002 0.00004 0.00001 3.14159 D57 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00000 D58 -0.00003 0.00000 -0.00000 0.00002 0.00002 -0.00001 D59 -3.14158 -0.00000 0.00000 -0.00001 -0.00000 -3.14159 D60 3.14155 0.00000 -0.00000 0.00003 0.00003 3.14158 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D62 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 D63 3.14159 -0.00000 0.00001 -0.00002 -0.00001 3.14158 D64 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D65 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00002 D66 0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00003 D67 3.14159 -0.00000 -0.00000 -0.00002 -0.00002 3.14157 D68 -3.14155 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D69 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.024792 0.001800 NO RMS Displacement 0.006209 0.001200 NO Predicted change in Energy=-4.481625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089599 -0.007496 0.003575 2 7 0 0.008609 0.044977 1.452732 3 6 0 1.321485 0.017257 2.076048 4 1 0 1.427572 0.816891 2.819607 5 1 0 1.528730 -0.941184 2.575212 6 1 0 2.083701 0.173628 1.311001 7 6 0 -1.128572 -0.091270 2.223298 8 6 0 -2.413179 -0.173372 1.632285 9 6 0 -3.547240 -0.297196 2.420250 10 6 0 -3.465048 -0.350703 3.819386 11 6 0 -2.191506 -0.278674 4.415546 12 6 0 -1.052789 -0.154975 3.641604 13 1 0 -0.089858 -0.109583 4.136572 14 1 0 -2.120653 -0.325449 5.496831 15 7 0 -4.681207 -0.478653 4.509684 16 7 0 -4.584578 -0.525476 5.770829 17 6 0 -5.820903 -0.654078 6.451997 18 6 0 -7.079556 -0.728679 5.829078 19 6 0 -8.226714 -0.854198 6.604242 20 6 0 -8.138892 -0.906971 8.001233 21 6 0 -6.890663 -0.833123 8.622037 22 6 0 -5.736780 -0.707231 7.850363 23 1 0 -4.753116 -0.647609 8.306672 24 1 0 -6.816305 -0.873537 9.705498 25 1 0 -9.040965 -1.005189 8.599402 26 1 0 -9.199146 -0.911777 6.121423 27 1 0 -7.128524 -0.686265 4.746747 28 1 0 -4.530596 -0.358517 1.962980 29 1 0 -2.524680 -0.140905 0.555371 30 1 0 -0.727954 0.797183 -0.383167 31 1 0 0.904282 0.118845 -0.428314 32 1 0 -0.497740 -0.965102 -0.352317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453429 0.000000 3 C 2.507372 1.453593 0.000000 4 H 3.303249 2.116046 1.097063 0.000000 5 H 3.178692 2.131488 1.100330 1.777861 0.000000 6 H 2.542716 2.083901 1.091202 1.766405 1.774550 7 C 2.452275 1.380404 2.456875 2.777447 2.812019 8 C 2.842400 2.438232 3.765765 4.140256 4.125203 9 C 4.228419 3.700978 4.890995 5.113651 5.119004 10 C 5.106061 4.221837 5.107399 5.128408 5.180199 11 C 4.894593 3.704528 4.231067 4.104267 4.203083 12 C 3.766264 2.440842 2.849177 2.787901 2.901648 13 H 4.134258 2.690090 2.500747 2.212543 2.397755 14 H 5.865334 4.585380 4.864927 4.589376 4.715186 15 N 6.450571 5.622590 6.496215 6.469310 6.520692 16 N 7.330372 6.329988 6.987671 6.830638 6.910667 17 C 8.651477 7.711325 8.403173 8.240048 8.314385 18 C 9.127765 8.366184 9.231422 9.155159 9.205183 19 C 10.511819 9.755363 10.603399 10.503391 10.555062 20 C 11.382562 10.496230 11.200926 11.015361 11.086289 21 C 11.009724 9.988491 10.536247 10.275397 10.366386 22 C 9.692903 8.631627 9.148043 8.885910 8.981625 23 H 9.544609 8.374377 8.727170 8.393661 8.508666 24 H 11.837479 10.748547 11.190426 10.873571 10.976573 25 H 12.450324 11.578969 12.287388 12.096126 12.166076 26 H 11.010433 10.367970 11.309811 11.261323 11.298840 27 H 8.514979 7.894550 8.889895 8.898321 8.929087 28 H 4.866717 4.585580 5.865223 6.133120 6.117987 29 H 2.500379 2.693949 4.138896 4.654506 4.598950 30 H 1.097531 2.116333 3.294879 3.860627 4.106891 31 H 1.091004 2.084711 2.540907 3.363047 3.245731 32 H 1.100112 2.129518 3.189289 4.116239 3.560559 6 7 8 9 10 6 H 0.000000 7 C 3.349799 0.000000 8 C 4.521677 1.416423 0.000000 9 C 5.758438 2.435396 1.386476 0.000000 10 C 6.111918 2.841465 2.433369 1.402569 0.000000 11 C 5.302846 2.443543 2.794060 2.412377 1.408015 12 C 3.921385 1.421757 2.426595 2.781046 2.426707 13 H 3.576090 2.177127 3.416628 3.864512 3.398626 14 H 5.953725 3.428569 3.878585 3.391357 2.149851 15 N 7.511393 4.242504 3.676489 2.384227 1.404252 16 N 8.052625 4.971669 4.686843 3.514905 2.256551 17 C 9.465606 6.341658 5.922270 4.642401 3.545804 18 C 10.256338 6.987286 6.300517 4.927834 4.152878 19 C 11.635269 8.376058 7.679913 6.301866 5.539168 20 C 12.264922 9.121102 8.595665 7.252756 6.296197 21 C 11.619123 8.642680 8.327051 7.065965 5.918870 22 C 10.232257 7.299236 7.070773 5.869271 4.640760 23 H 9.816105 7.103117 7.088558 6.018878 4.677928 24 H 12.279016 9.431096 9.222501 8.005860 6.793423 25 H 13.351726 10.202741 9.651952 8.298445 7.373449 26 H 12.313444 9.000154 8.169880 6.783836 6.204358 27 H 9.869593 6.536149 5.674276 4.288305 3.793897 28 H 6.667622 3.422420 2.151067 1.086207 2.140490 29 H 4.680500 2.175675 1.083157 2.132564 3.403249 30 H 3.341322 2.782716 2.800716 4.123735 5.144976 31 H 2.102200 3.347788 3.916249 5.301269 6.111831 32 H 3.275235 2.792010 2.869562 4.175246 5.156114 11 12 13 14 15 11 C 0.000000 12 C 1.382376 0.000000 13 H 2.126815 1.083647 0.000000 14 H 1.084613 2.147385 2.453779 0.000000 15 N 2.499493 3.744829 4.621246 2.748521 0.000000 16 N 2.761249 4.140580 4.800654 2.487170 1.265708 17 C 4.178586 5.557186 6.205042 3.835647 2.258819 18 C 5.108191 6.437088 7.218292 4.986352 2.748708 19 C 6.445568 7.793030 8.535354 6.228155 4.135073 20 C 6.973042 8.353725 8.964284 6.544418 4.932541 21 C 6.331197 7.703595 8.178867 5.725176 4.681752 22 C 4.954856 6.321266 6.785069 4.331425 3.510929 23 H 4.673202 5.974777 6.278947 3.863787 3.801426 24 H 7.051682 8.396741 8.765937 6.329489 5.631258 25 H 8.059005 9.439998 10.041976 7.614375 6.000877 26 H 7.240017 8.548998 9.357472 7.130144 4.816334 27 H 4.964874 6.198239 7.088561 5.076573 2.467522 28 H 3.390103 3.867085 4.950417 4.277503 2.553981 29 H 3.876976 3.419283 4.330628 4.961383 4.516777 30 H 5.130995 4.148603 4.653755 6.146080 6.418408 31 H 5.762370 4.524305 4.677465 6.667456 7.479205 32 H 5.106128 4.112881 4.587854 6.103731 6.432501 16 17 18 19 20 16 N 0.000000 17 C 1.417401 0.000000 18 C 2.503917 1.406344 0.000000 19 C 3.750705 2.418915 1.390181 0.000000 20 C 4.213477 2.799493 2.423270 1.400744 0.000000 21 C 3.679954 2.426009 2.801288 2.420119 1.396040 22 C 2.384337 1.401902 2.426747 2.788223 2.415119 23 H 2.544371 2.140101 3.399614 3.873865 3.409405 24 H 4.536890 3.409436 3.888048 3.406966 2.157515 25 H 5.300031 3.886313 3.405624 2.160201 1.086825 26 H 4.643961 3.404146 2.147475 1.087223 2.158204 27 H 2.747045 2.149136 1.084268 2.164373 3.414855 28 H 3.811890 4.680120 4.645528 5.953847 7.055573 29 H 5.620683 6.774853 6.993165 8.343310 9.356661 30 H 7.382049 8.646604 9.014605 10.381828 11.319201 31 H 8.304945 9.652160 10.179141 11.566275 12.405183 32 H 7.374851 8.644737 9.032488 10.399185 11.321324 21 22 23 24 25 21 C 0.000000 22 C 1.393835 0.000000 23 H 2.168635 1.085987 0.000000 24 H 1.086761 2.152802 2.502900 0.000000 25 H 2.157294 3.401099 4.312679 2.487949 0.000000 26 H 3.404167 3.875442 4.961076 4.304066 2.484779 27 H 3.885360 3.401444 4.279851 4.972098 4.313014 28 H 7.080835 6.019781 6.354174 8.089271 8.050075 29 H 9.198483 7.990946 8.081172 10.133095 10.388233 30 H 11.033159 9.754108 9.685177 11.901281 12.370984 31 H 11.982331 10.645308 10.435208 12.778358 13.478540 32 H 11.019343 9.736426 9.653347 11.878227 12.374230 26 27 28 29 30 26 H 0.000000 27 H 2.495609 0.000000 28 H 6.276472 3.821781 0.000000 29 H 8.724888 6.249835 2.460166 0.000000 30 H 10.816253 8.335703 4.615207 2.233627 0.000000 31 H 12.084721 9.589339 5.956849 3.576714 1.768156 32 H 10.845580 8.369319 4.689613 2.368899 1.777527 31 32 31 H 0.000000 32 H 1.773804 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.488512 -1.036896 0.051563 2 7 0 4.637192 0.136365 -0.054113 3 6 0 5.235053 1.457624 0.044742 4 1 0 4.905348 2.107583 -0.775255 5 1 0 4.992242 1.957983 0.994168 6 1 0 6.320218 1.364808 -0.022519 7 6 0 3.264439 -0.007494 -0.034933 8 6 0 2.658186 -1.287566 -0.023623 9 6 0 1.277677 -1.415904 -0.017318 10 6 0 0.437403 -0.292900 -0.016492 11 6 0 1.031076 0.983836 -0.018802 12 6 0 2.406118 1.125901 -0.025226 13 1 0 2.825850 2.124944 -0.019786 14 1 0 0.386827 1.856352 -0.012218 15 7 0 -0.943295 -0.548876 -0.008074 16 7 0 -1.683401 0.477895 -0.007061 17 6 0 -3.073658 0.201947 0.000895 18 6 0 -3.639018 -1.085734 0.007992 19 6 0 -5.021428 -1.232323 0.015551 20 6 0 -5.855974 -0.107326 0.016151 21 6 0 -5.297262 1.172017 0.009121 22 6 0 -3.911936 1.325610 0.001542 23 1 0 -3.450390 2.308622 -0.004041 24 1 0 -5.939705 2.048553 0.009536 25 1 0 -6.935687 -0.231304 0.022089 26 1 0 -5.457222 -2.228368 0.021041 27 1 0 -2.977786 -1.945040 0.007417 28 1 0 0.816841 -2.399480 -0.009978 29 1 0 3.267457 -2.183110 -0.019149 30 1 0 5.317754 -1.730948 -0.781328 31 1 0 6.533765 -0.726136 0.017449 32 1 0 5.325895 -1.586907 0.990334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0610407 0.1572559 0.1463918 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.1278764647 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000027 0.000001 0.000006 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.732498420 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0097 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 0.000099310 -0.000052892 0.000029633 2 7 -0.000060806 0.000072299 -0.000078572 3 6 0.000065740 -0.000048226 -0.000072944 4 1 -0.000079527 0.000118569 0.000034976 5 1 -0.000028883 -0.000038173 0.000071153 6 1 0.000015205 -0.000025952 -0.000057787 7 6 0.000005293 -0.000344180 0.000023564 8 6 -0.000026999 0.000095900 0.000006285 9 6 -0.000009048 0.000042311 -0.000002147 10 6 0.000132207 -0.000030883 -0.000088977 11 6 -0.000071043 0.000036639 0.000007965 12 6 0.000060362 0.000037910 -0.000026736 13 1 0.000001824 0.000021321 -0.000024841 14 1 -0.000006573 -0.000010747 -0.000011808 15 7 -0.000008844 0.000002535 0.000078185 16 7 -0.000070366 0.000033593 0.000017972 17 6 -0.000015514 -0.000029234 0.000026466 18 6 0.000008051 0.000000233 0.000000104 19 6 -0.000001861 0.000001525 0.000001873 20 6 0.000002761 -0.000000544 0.000001297 21 6 -0.000005984 -0.000000471 0.000002786 22 6 0.000000582 0.000000483 -0.000006116 23 1 -0.000000201 -0.000000278 -0.000000126 24 1 -0.000000590 0.000000041 0.000000844 25 1 -0.000000798 0.000000274 0.000000564 26 1 -0.000000446 0.000000221 0.000001182 27 1 -0.000001045 0.000001095 -0.000000839 28 1 -0.000001548 0.000003492 0.000007714 29 1 -0.000019705 0.000030395 0.000034439 30 1 -0.000066082 0.000085858 0.000027208 31 1 0.000129667 0.000106421 -0.000005915 32 1 -0.000045137 -0.000109536 0.000002597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344180 RMS 0.000057419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222166 RMS 0.000050036 Search for a local minimum. Step number 17 out of a maximum of 165 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 11 12 13 14 15 16 17 DE= -4.96D-06 DEPred=-4.48D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.95D-02 DXNew= 1.6171D+00 2.0845D-01 Trust test= 1.11D+00 RLast= 6.95D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00046 0.00409 0.00821 0.01467 0.01554 Eigenvalues --- 0.01648 0.01818 0.01939 0.01975 0.02007 Eigenvalues --- 0.02028 0.02046 0.02100 0.02112 0.02115 Eigenvalues --- 0.02117 0.02131 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02181 0.02199 0.03620 0.06520 Eigenvalues --- 0.07206 0.07441 0.07690 0.08041 0.15665 Eigenvalues --- 0.15967 0.15982 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16019 Eigenvalues --- 0.16088 0.16122 0.16471 0.18534 0.21998 Eigenvalues --- 0.22000 0.22000 0.23034 0.23476 0.24072 Eigenvalues --- 0.24763 0.24999 0.24999 0.25103 0.25930 Eigenvalues --- 0.28079 0.29050 0.31486 0.32010 0.32399 Eigenvalues --- 0.32679 0.33726 0.35132 0.35181 0.35186 Eigenvalues --- 0.35241 0.35278 0.35349 0.35446 0.35484 Eigenvalues --- 0.35876 0.37255 0.39270 0.40227 0.41390 Eigenvalues --- 0.41951 0.42828 0.43039 0.44007 0.44292 Eigenvalues --- 0.45284 0.45399 0.46236 0.46365 0.46733 Eigenvalues --- 0.47167 0.48556 0.49842 0.51784 0.77934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.91780747D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.09561 0.30725 -0.27694 -0.44281 0.72862 RFO-DIIS coefs: -0.41173 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00396984 RMS(Int)= 0.00003880 Iteration 2 RMS(Cart)= 0.00002299 RMS(Int)= 0.00003674 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74658 -0.00006 -0.00016 0.00017 0.00001 2.74659 R2 2.07403 0.00009 0.00055 -0.00002 0.00053 2.07457 R3 2.06170 0.00013 -0.00004 0.00037 0.00033 2.06203 R4 2.07891 0.00011 -0.00024 0.00031 0.00007 2.07899 R5 2.74689 -0.00003 -0.00019 0.00022 0.00002 2.74692 R6 2.60859 0.00006 -0.00081 0.00071 -0.00010 2.60849 R7 2.07315 0.00010 0.00033 0.00005 0.00038 2.07353 R8 2.07932 0.00006 -0.00015 0.00017 0.00002 2.07934 R9 2.06207 0.00005 0.00000 0.00015 0.00015 2.06222 R10 2.67665 0.00003 -0.00025 0.00027 0.00002 2.67667 R11 2.68673 -0.00003 -0.00013 0.00021 0.00009 2.68682 R12 2.62006 0.00001 -0.00005 0.00006 0.00001 2.62007 R13 2.04687 -0.00003 0.00019 -0.00020 -0.00001 2.04687 R14 2.65047 0.00000 0.00014 -0.00013 0.00001 2.65048 R15 2.05263 -0.00000 0.00000 -0.00001 -0.00001 2.05263 R16 2.66076 -0.00005 0.00015 -0.00019 -0.00005 2.66072 R17 2.65365 0.00014 0.00010 0.00008 0.00019 2.65384 R18 2.61231 0.00005 -0.00004 0.00009 0.00005 2.61236 R19 2.04962 -0.00001 -0.00002 0.00000 -0.00002 2.04960 R20 2.04780 -0.00001 0.00012 -0.00017 -0.00004 2.04775 R21 2.39184 0.00004 0.00008 -0.00004 0.00004 2.39188 R22 2.67850 0.00003 -0.00007 0.00013 0.00006 2.67856 R23 2.65760 -0.00000 0.00000 0.00000 0.00001 2.65761 R24 2.64921 -0.00000 0.00001 -0.00001 0.00000 2.64921 R25 2.62706 0.00000 -0.00000 0.00000 -0.00000 2.62706 R26 2.04897 0.00000 0.00001 -0.00002 -0.00000 2.04897 R27 2.64702 -0.00000 0.00000 -0.00000 0.00000 2.64702 R28 2.05455 0.00000 0.00000 -0.00000 0.00000 2.05455 R29 2.63813 -0.00000 0.00001 -0.00002 -0.00001 2.63812 R30 2.05380 0.00000 -0.00000 0.00000 0.00000 2.05380 R31 2.63397 0.00001 -0.00000 0.00001 0.00001 2.63397 R32 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R33 2.05222 -0.00000 0.00000 -0.00000 0.00000 2.05222 A1 1.94354 -0.00009 0.00086 -0.00014 0.00071 1.94425 A2 1.90600 -0.00005 0.00035 -0.00036 -0.00001 1.90599 A3 1.95956 -0.00001 -0.00129 0.00041 -0.00088 1.95869 A4 1.88121 0.00003 0.00060 -0.00055 0.00005 1.88126 A5 1.88433 0.00005 -0.00016 0.00020 0.00004 1.88437 A6 1.88674 0.00008 -0.00031 0.00041 0.00011 1.88684 A7 2.08047 -0.00007 0.00218 -0.00094 0.00101 2.08148 A8 2.09134 0.00022 0.00000 0.00103 0.00078 2.09211 A9 2.09763 -0.00015 0.00065 0.00004 0.00044 2.09808 A10 1.94344 -0.00015 0.00036 -0.00015 0.00021 1.94365 A11 1.96195 0.00001 -0.00084 0.00029 -0.00055 1.96140 A12 1.90447 -0.00000 0.00056 -0.00042 0.00013 1.90460 A13 1.88516 0.00005 -0.00019 0.00009 -0.00009 1.88507 A14 1.87884 0.00007 0.00035 0.00019 0.00054 1.87938 A15 1.88737 0.00003 -0.00022 0.00001 -0.00021 1.88716 A16 2.11758 0.00016 -0.00054 0.00052 -0.00002 2.11755 A17 2.11458 -0.00015 0.00005 -0.00009 -0.00005 2.11453 A18 2.05103 -0.00002 0.00049 -0.00042 0.00007 2.05110 A19 2.10582 -0.00001 -0.00027 0.00020 -0.00006 2.10576 A20 2.10189 0.00002 -0.00015 0.00015 -0.00000 2.10189 A21 2.07547 -0.00002 0.00042 -0.00035 0.00007 2.07554 A22 2.12047 0.00001 0.00003 -0.00001 0.00002 2.12048 A23 2.10167 0.00000 -0.00007 0.00010 0.00003 2.10170 A24 2.06105 -0.00001 0.00004 -0.00009 -0.00005 2.06100 A25 2.06397 -0.00000 0.00002 0.00003 0.00006 2.06402 A26 2.02985 -0.00002 -0.00006 -0.00000 -0.00006 2.02979 A27 2.18936 0.00002 0.00003 -0.00003 0.00001 2.18937 A28 2.10900 0.00000 -0.00002 0.00000 -0.00001 2.10899 A29 2.07030 -0.00001 0.00002 -0.00009 -0.00007 2.07022 A30 2.10388 0.00001 0.00000 0.00009 0.00009 2.10397 A31 2.11602 0.00001 -0.00025 0.00020 -0.00005 2.11597 A32 2.09571 -0.00003 -0.00006 -0.00001 -0.00007 2.09564 A33 2.07145 0.00002 0.00031 -0.00019 0.00013 2.07158 A34 2.01203 0.00019 0.00063 -0.00020 0.00043 2.01246 A35 1.99941 0.00003 -0.00013 0.00030 0.00016 1.99957 A36 2.18046 -0.00001 -0.00004 0.00005 0.00001 2.18047 A37 2.01580 0.00001 0.00004 -0.00003 0.00001 2.01581 A38 2.08692 -0.00000 0.00000 -0.00002 -0.00002 2.08690 A39 2.09017 0.00000 0.00000 0.00000 0.00001 2.09018 A40 2.07201 0.00000 0.00000 -0.00000 -0.00000 2.07200 A41 2.12101 -0.00000 -0.00000 0.00000 -0.00000 2.12101 A42 2.10339 0.00000 -0.00000 0.00001 0.00001 2.10340 A43 2.08889 0.00000 0.00000 0.00000 0.00000 2.08889 A44 2.09091 -0.00000 -0.00000 -0.00001 -0.00001 2.09090 A45 2.09158 -0.00000 0.00000 -0.00000 -0.00000 2.09158 A46 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A47 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A48 2.09299 -0.00000 0.00000 -0.00001 -0.00000 2.09298 A49 2.09734 -0.00000 -0.00000 -0.00000 -0.00000 2.09734 A50 2.09286 0.00000 -0.00000 0.00001 0.00001 2.09286 A51 2.10132 0.00000 -0.00001 0.00002 0.00001 2.10134 A52 2.06166 -0.00000 -0.00000 -0.00001 -0.00001 2.06165 A53 2.12020 -0.00000 0.00001 -0.00001 -0.00001 2.12019 D1 -2.25324 -0.00000 0.01667 -0.00039 0.01630 -2.23695 D2 1.06538 -0.00002 0.00262 -0.00122 0.00138 1.06676 D3 -0.17777 -0.00006 0.01815 -0.00139 0.01678 -0.16099 D4 3.14085 -0.00007 0.00410 -0.00221 0.00187 -3.14047 D5 1.91460 -0.00000 0.01718 -0.00085 0.01635 1.93095 D6 -1.04997 -0.00002 0.00313 -0.00167 0.00144 -1.04853 D7 2.28252 -0.00005 -0.00943 -0.00252 -0.01199 2.27053 D8 -1.88263 -0.00009 -0.01000 -0.00231 -0.01235 -1.89498 D9 0.21102 -0.00005 -0.01044 -0.00240 -0.01287 0.19815 D10 -1.03675 0.00000 0.00457 -0.00159 0.00301 -1.03374 D11 1.08128 -0.00004 0.00399 -0.00138 0.00265 1.08393 D12 -3.10825 0.00001 0.00356 -0.00147 0.00213 -3.10612 D13 -0.09102 -0.00010 0.00389 -0.00107 0.00276 -0.08827 D14 3.05010 0.00001 0.00311 0.00098 0.00402 3.05413 D15 -3.05383 -0.00012 -0.01062 -0.00181 -0.01236 -3.06618 D16 0.08730 -0.00002 -0.01140 0.00025 -0.01109 0.07621 D17 -3.13074 0.00007 -0.00183 0.00163 -0.00021 -3.13095 D18 0.01151 0.00005 -0.00247 0.00153 -0.00094 0.01057 D19 0.01131 -0.00003 -0.00107 -0.00036 -0.00143 0.00988 D20 -3.12963 -0.00005 -0.00171 -0.00046 -0.00216 -3.13180 D21 3.13078 -0.00007 0.00173 -0.00159 0.00014 3.13092 D22 -0.01396 -0.00005 0.00153 -0.00107 0.00046 -0.01350 D23 -0.01127 0.00003 0.00098 0.00039 0.00136 -0.00990 D24 3.12718 0.00005 0.00077 0.00090 0.00168 3.12886 D25 -0.00449 0.00001 0.00060 -0.00007 0.00053 -0.00396 D26 3.14017 -0.00000 0.00013 -0.00010 0.00003 3.14020 D27 3.13646 0.00003 0.00122 0.00003 0.00125 3.13771 D28 -0.00206 0.00002 0.00075 -0.00001 0.00075 -0.00132 D29 -0.00279 0.00002 0.00003 0.00046 0.00049 -0.00230 D30 -3.14017 -0.00000 -0.00005 0.00001 -0.00004 -3.14021 D31 3.13580 0.00002 0.00049 0.00049 0.00098 3.13678 D32 -0.00158 0.00000 0.00041 0.00005 0.00045 -0.00112 D33 0.00288 -0.00001 -0.00014 -0.00042 -0.00056 0.00232 D34 -3.13533 -0.00002 -0.00036 -0.00027 -0.00063 -3.13596 D35 3.13983 0.00001 -0.00005 0.00007 0.00002 3.13985 D36 0.00162 0.00000 -0.00027 0.00022 -0.00005 0.00157 D37 3.14123 0.00003 0.00018 0.00080 0.00098 -3.14097 D38 0.00420 0.00001 0.00010 0.00031 0.00041 0.00461 D39 0.00430 -0.00001 -0.00039 0.00001 -0.00038 0.00392 D40 -3.13419 -0.00002 -0.00019 -0.00051 -0.00069 -3.13488 D41 -3.14073 -0.00001 -0.00016 -0.00015 -0.00032 -3.14105 D42 0.00396 -0.00002 0.00004 -0.00066 -0.00062 0.00333 D43 3.14115 0.00005 -0.00055 0.00116 0.00061 -3.14143 D44 0.00055 -0.00000 0.00006 -0.00011 -0.00005 0.00050 D45 -3.14111 -0.00000 0.00003 -0.00004 -0.00001 -3.14112 D46 3.14154 0.00000 -0.00003 0.00007 0.00004 3.14158 D47 -0.00005 0.00000 -0.00000 0.00003 0.00003 -0.00002 D48 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D49 -3.14157 -0.00000 0.00002 -0.00004 -0.00002 -3.14158 D50 -3.14156 -0.00000 0.00003 -0.00006 -0.00003 -3.14159 D51 0.00008 -0.00000 0.00001 -0.00004 -0.00003 0.00005 D52 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D53 -3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14157 D54 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 D55 -3.14158 -0.00000 0.00001 -0.00001 -0.00001 -3.14159 D56 3.14159 0.00000 -0.00002 0.00003 0.00001 -3.14159 D57 -0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 D58 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D59 -3.14159 -0.00000 0.00001 -0.00001 0.00000 -3.14159 D60 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D61 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D62 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 D63 3.14158 -0.00000 0.00001 -0.00002 -0.00001 3.14157 D64 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 D65 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D66 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00002 D67 3.14157 -0.00000 0.00001 -0.00002 -0.00001 3.14157 D68 -3.14156 0.00000 -0.00001 0.00001 -0.00000 -3.14156 D69 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.019739 0.001800 NO RMS Displacement 0.003970 0.001200 NO Predicted change in Energy=-1.811487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089319 -0.008627 0.002755 2 7 0 0.008887 0.038234 1.452109 3 6 0 1.321628 0.022378 2.076153 4 1 0 1.422745 0.827337 2.814942 5 1 0 1.533770 -0.931746 2.581516 6 1 0 2.083447 0.177709 1.310386 7 6 0 -1.128258 -0.096504 2.222899 8 6 0 -2.413256 -0.175084 1.632226 9 6 0 -3.547245 -0.297677 2.420498 10 6 0 -3.464647 -0.352731 3.819553 11 6 0 -2.190866 -0.282968 4.415415 12 6 0 -1.052149 -0.160603 3.641215 13 1 0 -0.089021 -0.116282 4.135846 14 1 0 -2.119893 -0.330363 5.496655 15 7 0 -4.680915 -0.479168 4.510136 16 7 0 -4.584625 -0.526358 5.771314 17 6 0 -5.821126 -0.654198 6.452371 18 6 0 -7.079797 -0.727670 5.829346 19 6 0 -8.227111 -0.852465 6.604395 20 6 0 -8.139444 -0.905632 8.001381 21 6 0 -6.891209 -0.832902 8.622296 22 6 0 -5.737168 -0.707732 7.850734 23 1 0 -4.753495 -0.648976 8.307136 24 1 0 -6.816969 -0.873621 9.705754 25 1 0 -9.041642 -1.003279 8.599456 26 1 0 -9.199554 -0.909164 6.121493 27 1 0 -7.128652 -0.684959 4.747023 28 1 0 -4.530929 -0.356326 1.963591 29 1 0 -2.525125 -0.140155 0.555430 30 1 0 -0.723561 0.800591 -0.382078 31 1 0 0.905498 0.113722 -0.428565 32 1 0 -0.502384 -0.963214 -0.355678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453433 0.000000 3 C 2.508129 1.453606 0.000000 4 H 3.300540 2.116362 1.097266 0.000000 5 H 3.183798 2.131124 1.100340 1.777973 0.000000 6 H 2.542741 2.084068 1.091282 1.766984 1.774487 7 C 2.452784 1.380351 2.457154 2.776979 2.812940 8 C 2.843161 2.438180 3.766354 4.137459 4.129492 9 C 4.229217 3.700903 4.891516 5.110973 5.122957 10 C 5.106779 4.221739 5.107698 5.127222 5.181908 11 C 4.895235 3.704492 4.231193 4.105176 4.202025 12 C 3.766766 2.440802 2.849160 2.789956 2.899069 13 H 4.134493 2.689964 2.500298 2.218251 2.390476 14 H 5.865976 4.585402 4.865010 4.591529 4.712638 15 N 6.451406 5.622586 6.496641 6.468022 6.522785 16 N 7.331581 6.330453 6.988500 6.830894 6.911867 17 C 8.652625 7.711752 8.404045 8.240115 8.315951 18 C 9.128689 8.366376 9.232170 9.154119 9.207800 19 C 10.512724 9.755565 10.604185 10.502448 10.557682 20 C 11.383635 10.496625 11.201848 11.015343 11.088133 21 C 11.010977 9.989083 10.537276 10.276361 10.367308 22 C 9.694210 8.632266 9.149068 8.887069 8.982282 23 H 9.546063 8.375197 8.728286 8.395811 8.508372 24 H 11.838820 10.749253 11.191531 10.875175 10.976930 25 H 12.451372 11.579351 12.288320 12.096080 12.167993 26 H 11.011189 10.368032 11.310518 11.259749 11.302044 27 H 8.515733 7.894551 8.890506 8.896425 8.932407 28 H 4.867614 4.585545 5.865877 6.129608 6.123195 29 H 2.501179 2.693895 4.139628 4.650495 4.605026 30 H 1.097813 2.117052 3.291096 3.850750 4.108457 31 H 1.091178 2.084837 2.540693 3.361119 3.247817 32 H 1.100151 2.128942 3.195655 4.118862 3.574076 6 7 8 9 10 6 H 0.000000 7 C 3.350063 0.000000 8 C 4.521989 1.416435 0.000000 9 C 5.758735 2.435367 1.386482 0.000000 10 C 6.112171 2.841421 2.433389 1.402572 0.000000 11 C 5.303129 2.443569 2.794143 2.412400 1.407991 12 C 3.921630 1.421802 2.426697 2.781087 2.426699 13 H 3.576209 2.177102 3.416671 3.864536 3.398648 14 H 5.954079 3.428631 3.878657 3.391333 2.149775 15 N 7.511756 4.242554 3.676563 2.384269 1.404350 16 N 8.053494 4.972172 4.687247 3.515170 2.256959 17 C 9.466486 6.342119 5.922578 4.642590 3.546210 18 C 10.256985 6.987535 6.300617 4.927886 4.153210 19 C 11.635953 8.376318 7.679988 6.301899 5.539507 20 C 12.265828 9.121528 8.595875 7.252873 6.296595 21 C 11.620233 8.643273 8.327417 7.066177 5.919310 22 C 10.233386 7.299876 7.071206 5.869529 4.641206 23 H 9.817418 7.103909 7.089127 6.019216 4.678386 24 H 12.280265 9.431780 9.222933 8.006108 6.793876 25 H 13.352635 10.203155 9.652134 8.298542 7.373842 26 H 12.313982 9.000293 8.169837 6.783795 6.204651 27 H 9.870027 6.536223 5.674231 4.288261 3.794141 28 H 6.667971 3.422414 2.151091 1.086203 2.140459 29 H 4.680804 2.175682 1.083154 2.132609 3.403291 30 H 3.336422 2.784683 2.804359 4.127204 5.147563 31 H 2.101334 3.348226 3.917193 5.302201 6.112467 32 H 3.280853 2.791409 2.867812 4.173880 5.155604 11 12 13 14 15 11 C 0.000000 12 C 1.382402 0.000000 13 H 2.126898 1.083624 0.000000 14 H 1.084603 2.147453 2.453991 0.000000 15 N 2.499563 3.744924 4.621393 2.748490 0.000000 16 N 2.761844 4.141193 4.801393 2.487720 1.265728 17 C 4.179209 5.557821 6.205858 3.836324 2.258980 18 C 5.108680 6.437548 7.218912 4.986901 2.748946 19 C 6.446101 7.793535 8.536054 6.228787 4.135308 20 C 6.973697 8.354392 8.965197 6.545195 4.932756 21 C 6.331943 7.704400 8.179948 5.726049 4.681921 22 C 4.955613 6.322089 6.786146 4.332295 3.511054 23 H 4.674027 5.975726 6.280187 3.864735 3.801488 24 H 7.052474 8.397629 8.767139 6.330416 5.631408 25 H 8.059664 9.440670 10.042908 7.615169 6.001097 26 H 7.240479 8.549405 9.358059 7.130710 4.816582 27 H 4.965209 6.198520 7.088959 5.076943 2.467769 28 H 3.390091 3.867123 4.950441 4.277418 2.553915 29 H 3.877061 3.419377 4.330653 4.961460 4.516864 30 H 5.132545 4.149548 4.653486 6.147219 6.421230 31 H 5.762723 4.524460 4.677159 6.667716 7.479994 32 H 5.106568 4.113585 4.589331 6.104641 6.431997 16 17 18 19 20 16 N 0.000000 17 C 1.417433 0.000000 18 C 2.503953 1.406347 0.000000 19 C 3.750744 2.418923 1.390181 0.000000 20 C 4.213525 2.799509 2.423274 1.400744 0.000000 21 C 3.680000 2.426023 2.801287 2.420112 1.396036 22 C 2.384375 1.401903 2.426738 2.788211 2.415116 23 H 2.544396 2.140097 3.399605 3.873854 3.409400 24 H 4.536934 3.409450 3.888048 3.406960 2.157510 25 H 5.300080 3.886329 3.405628 2.160202 1.086825 26 H 4.644000 3.404154 2.147478 1.087223 2.158200 27 H 2.747071 2.149136 1.084267 2.164370 3.414856 28 H 3.811895 4.680009 4.645287 5.953568 7.055355 29 H 5.621044 6.775085 6.993168 8.343261 9.356747 30 H 7.384635 8.649351 9.017711 10.384924 11.322054 31 H 8.306000 9.653209 10.180095 11.567221 12.406210 32 H 7.375335 8.644886 9.031743 10.398380 11.321151 21 22 23 24 25 21 C 0.000000 22 C 1.393838 0.000000 23 H 2.168634 1.085987 0.000000 24 H 1.086761 2.152809 2.502902 0.000000 25 H 2.157293 3.401099 4.312677 2.487947 0.000000 26 H 3.404158 3.875430 4.961066 4.304056 2.484772 27 H 3.885358 3.401436 4.279845 4.972097 4.313014 28 H 7.080706 6.019713 6.354191 8.089169 8.049831 29 H 9.198745 7.991297 8.081675 10.133426 10.388278 30 H 11.035712 9.756561 9.687314 11.903653 12.373858 31 H 11.983440 10.646436 10.436397 12.779505 13.479557 32 H 11.019896 9.737220 9.654794 11.879160 12.373963 26 27 28 29 30 26 H 0.000000 27 H 2.495610 0.000000 28 H 6.276132 3.821474 0.000000 29 H 8.724702 6.249698 2.460264 0.000000 30 H 10.819526 8.339049 4.619164 2.238204 0.000000 31 H 12.085596 9.590213 5.958028 3.577971 1.768555 32 H 10.844235 8.367940 4.687910 2.366226 1.777815 31 32 31 H 0.000000 32 H 1.774045 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.489251 -1.037322 0.050882 2 7 0 4.637301 0.135973 -0.049252 3 6 0 5.235590 1.457910 0.037367 4 1 0 4.905425 2.100946 -0.788157 5 1 0 4.993088 1.966407 0.982550 6 1 0 6.320815 1.364269 -0.029071 7 6 0 3.264563 -0.007678 -0.031263 8 6 0 2.658103 -1.287690 -0.023135 9 6 0 1.277557 -1.415740 -0.017746 10 6 0 0.437505 -0.292568 -0.015380 11 6 0 1.031350 0.984062 -0.015769 12 6 0 2.406443 1.125922 -0.021170 13 1 0 2.826443 2.124822 -0.014913 14 1 0 0.387162 1.856607 -0.008583 15 7 0 -0.943330 -0.548385 -0.008147 16 7 0 -1.683754 0.478181 -0.006830 17 6 0 -3.074007 0.202035 0.000705 18 6 0 -3.639204 -1.085724 0.007043 19 6 0 -5.021596 -1.232504 0.014195 20 6 0 -5.856300 -0.107624 0.015143 21 6 0 -5.297762 1.171794 0.008862 22 6 0 -3.912452 1.325575 0.001687 23 1 0 -3.451041 2.308654 -0.003321 24 1 0 -5.940327 2.048242 0.009544 25 1 0 -6.935998 -0.231756 0.020759 26 1 0 -5.457260 -2.228609 0.019092 27 1 0 -2.977858 -1.944942 0.006203 28 1 0 0.816472 -2.399211 -0.012824 29 1 0 3.267232 -2.183335 -0.021106 30 1 0 5.320610 -1.727356 -0.786141 31 1 0 6.534509 -0.725583 0.020510 32 1 0 5.324972 -1.592224 0.986526 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0610575 0.1572322 0.1463692 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.0786239371 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000036 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -706.732500721 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0097 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 0.000080614 -0.000012121 0.000004678 2 7 -0.000065060 0.000062510 -0.000034293 3 6 0.000032255 -0.000084464 -0.000047957 4 1 -0.000059236 0.000071855 -0.000009519 5 1 -0.000024529 0.000008625 0.000044596 6 1 -0.000031074 -0.000030448 -0.000002318 7 6 0.000081359 -0.000179211 -0.000021237 8 6 -0.000036689 0.000042749 0.000015174 9 6 0.000002718 0.000022836 -0.000020611 10 6 0.000057006 -0.000007979 0.000009714 11 6 -0.000050972 0.000017323 -0.000008216 12 6 0.000040448 0.000040452 -0.000043951 13 1 0.000021616 -0.000002935 -0.000014021 14 1 0.000002608 -0.000005534 0.000000101 15 7 -0.000050873 -0.000008323 0.000051733 16 7 0.000026489 0.000009294 -0.000022488 17 6 -0.000012977 -0.000000818 -0.000009617 18 6 0.000014615 0.000000302 -0.000000903 19 6 -0.000003978 0.000000329 0.000003228 20 6 -0.000000324 0.000000267 -0.000001257 21 6 -0.000002570 -0.000001283 0.000000142 22 6 0.000008094 0.000001354 -0.000006794 23 1 0.000000039 -0.000000177 -0.000000533 24 1 0.000000605 0.000000034 0.000000179 25 1 -0.000000607 -0.000000049 0.000000324 26 1 -0.000000353 0.000000012 0.000000412 27 1 0.000000447 0.000000647 -0.000003355 28 1 -0.000001877 0.000002169 0.000003239 29 1 -0.000008924 0.000003226 0.000017355 30 1 -0.000022288 0.000009815 0.000046750 31 1 0.000007118 0.000053208 0.000034246 32 1 -0.000003697 -0.000013668 0.000015200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179211 RMS 0.000033936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140102 RMS 0.000033237 Search for a local minimum. Step number 18 out of a maximum of 165 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 11 12 13 14 15 16 17 18 DE= -2.30D-06 DEPred=-1.81D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 1.6171D+00 1.2106D-01 Trust test= 1.27D+00 RLast= 4.04D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00038 0.00442 0.00756 0.01467 0.01622 Eigenvalues --- 0.01647 0.01839 0.01939 0.01975 0.02006 Eigenvalues --- 0.02036 0.02046 0.02100 0.02112 0.02116 Eigenvalues --- 0.02118 0.02131 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02181 0.02200 0.02946 0.06644 Eigenvalues --- 0.07142 0.07313 0.07589 0.08074 0.15576 Eigenvalues --- 0.15957 0.15982 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16087 0.16124 0.16469 0.18129 0.21999 Eigenvalues --- 0.22000 0.22001 0.23047 0.23476 0.24071 Eigenvalues --- 0.24734 0.24999 0.24999 0.25264 0.26085 Eigenvalues --- 0.30028 0.30767 0.31612 0.32051 0.32409 Eigenvalues --- 0.33131 0.34135 0.35132 0.35181 0.35186 Eigenvalues --- 0.35219 0.35243 0.35278 0.35464 0.35485 Eigenvalues --- 0.35877 0.37070 0.39333 0.40203 0.41397 Eigenvalues --- 0.41951 0.42844 0.43127 0.43929 0.44555 Eigenvalues --- 0.45283 0.45402 0.45474 0.46253 0.46461 Eigenvalues --- 0.47062 0.48444 0.48634 0.53318 0.78367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.70916368D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.30049 -2.00000 0.77867 -0.03115 0.00792 RFO-DIIS coefs: -0.06451 -0.00382 0.01240 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00542998 RMS(Int)= 0.00002759 Iteration 2 RMS(Cart)= 0.00004227 RMS(Int)= 0.00001253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74659 -0.00011 0.00011 -0.00055 -0.00044 2.74615 R2 2.07457 0.00000 0.00022 0.00025 0.00046 2.07503 R3 2.06203 -0.00000 0.00023 -0.00021 0.00002 2.06205 R4 2.07899 0.00001 0.00010 -0.00033 -0.00023 2.07875 R5 2.74692 -0.00008 0.00011 -0.00037 -0.00026 2.74666 R6 2.60849 -0.00009 0.00006 -0.00074 -0.00069 2.60780 R7 2.07353 0.00004 0.00024 0.00026 0.00050 2.07403 R8 2.07934 0.00001 0.00002 -0.00024 -0.00022 2.07912 R9 2.06222 -0.00002 0.00008 -0.00013 -0.00005 2.06217 R10 2.67667 0.00002 0.00003 -0.00001 0.00002 2.67669 R11 2.68682 -0.00006 0.00003 -0.00008 -0.00005 2.68677 R12 2.62007 -0.00001 0.00001 -0.00008 -0.00008 2.61999 R13 2.04687 -0.00002 -0.00004 0.00009 0.00005 2.04691 R14 2.65048 0.00001 0.00003 0.00003 0.00006 2.65054 R15 2.05263 0.00000 -0.00001 0.00001 -0.00000 2.05263 R16 2.66072 -0.00003 -0.00005 -0.00005 -0.00010 2.66062 R17 2.65384 0.00002 0.00036 -0.00042 -0.00006 2.65378 R18 2.61236 0.00002 0.00004 0.00002 0.00006 2.61242 R19 2.04960 0.00000 -0.00005 0.00008 0.00003 2.04963 R20 2.04775 0.00001 -0.00004 0.00006 0.00002 2.04777 R21 2.39188 -0.00004 0.00012 -0.00029 -0.00017 2.39171 R22 2.67856 -0.00001 0.00007 -0.00013 -0.00006 2.67850 R23 2.65761 -0.00001 0.00000 -0.00003 -0.00003 2.65758 R24 2.64921 -0.00001 0.00001 -0.00005 -0.00004 2.64917 R25 2.62706 0.00000 -0.00000 0.00002 0.00001 2.62707 R26 2.04897 0.00000 0.00000 0.00001 0.00001 2.04898 R27 2.64702 -0.00000 0.00000 -0.00000 -0.00000 2.64702 R28 2.05455 0.00000 -0.00000 0.00000 0.00000 2.05456 R29 2.63812 0.00000 -0.00000 0.00001 0.00001 2.63813 R30 2.05380 0.00000 -0.00000 0.00001 0.00000 2.05381 R31 2.63397 0.00000 0.00000 0.00001 0.00001 2.63398 R32 2.05368 -0.00000 0.00000 -0.00000 0.00000 2.05368 R33 2.05222 -0.00000 0.00000 -0.00000 -0.00000 2.05222 A1 1.94425 -0.00007 0.00041 0.00018 0.00059 1.94484 A2 1.90599 -0.00004 0.00004 -0.00007 -0.00004 1.90595 A3 1.95869 0.00000 -0.00031 -0.00086 -0.00117 1.95752 A4 1.88126 0.00003 -0.00010 0.00040 0.00030 1.88156 A5 1.88437 0.00003 -0.00009 0.00020 0.00011 1.88448 A6 1.88684 0.00005 0.00004 0.00021 0.00025 1.88710 A7 2.08148 -0.00000 0.00061 0.00105 0.00157 2.08305 A8 2.09211 0.00014 0.00055 0.00041 0.00087 2.09299 A9 2.09808 -0.00014 -0.00008 0.00029 0.00012 2.09819 A10 1.94365 -0.00012 0.00007 -0.00007 -0.00001 1.94364 A11 1.96140 0.00002 -0.00011 -0.00076 -0.00086 1.96053 A12 1.90460 -0.00001 -0.00003 0.00028 0.00025 1.90485 A13 1.88507 0.00004 -0.00002 0.00009 0.00007 1.88514 A14 1.87938 0.00005 0.00020 0.00064 0.00084 1.88022 A15 1.88716 0.00002 -0.00010 -0.00012 -0.00023 1.88693 A16 2.11755 0.00012 0.00020 -0.00019 0.00001 2.11756 A17 2.11453 -0.00014 -0.00014 -0.00017 -0.00031 2.11421 A18 2.05110 0.00001 -0.00006 0.00036 0.00030 2.05141 A19 2.10576 -0.00001 -0.00003 -0.00011 -0.00014 2.10562 A20 2.10189 0.00002 0.00003 -0.00005 -0.00003 2.10186 A21 2.07554 -0.00001 0.00000 0.00017 0.00017 2.07571 A22 2.12048 -0.00001 0.00009 -0.00020 -0.00010 2.12038 A23 2.10170 0.00001 -0.00001 0.00012 0.00011 2.10181 A24 2.06100 -0.00000 -0.00008 0.00008 -0.00000 2.06100 A25 2.06402 0.00000 -0.00007 0.00028 0.00021 2.06423 A26 2.02979 -0.00000 -0.00007 0.00002 -0.00005 2.02974 A27 2.18937 -0.00000 0.00015 -0.00031 -0.00016 2.18921 A28 2.10899 0.00000 0.00001 -0.00007 -0.00005 2.10894 A29 2.07022 0.00000 -0.00005 0.00003 -0.00001 2.07021 A30 2.10397 -0.00000 0.00003 0.00003 0.00007 2.10404 A31 2.11597 -0.00000 0.00005 -0.00026 -0.00020 2.11576 A32 2.09564 -0.00002 -0.00009 -0.00004 -0.00012 2.09551 A33 2.07158 0.00002 0.00003 0.00030 0.00033 2.07191 A34 2.01246 -0.00001 0.00117 -0.00191 -0.00074 2.01173 A35 1.99957 -0.00006 0.00022 -0.00072 -0.00050 1.99907 A36 2.18047 -0.00001 -0.00002 -0.00005 -0.00006 2.18041 A37 2.01581 0.00000 0.00003 -0.00001 0.00002 2.01583 A38 2.08690 0.00001 -0.00001 0.00006 0.00005 2.08695 A39 2.09018 -0.00000 0.00000 -0.00001 -0.00001 2.09017 A40 2.07200 -0.00000 0.00002 -0.00004 -0.00002 2.07199 A41 2.12101 0.00000 -0.00002 0.00005 0.00003 2.12103 A42 2.10340 -0.00000 0.00000 -0.00002 -0.00002 2.10338 A43 2.08889 0.00000 -0.00000 0.00002 0.00001 2.08890 A44 2.09090 0.00000 -0.00000 0.00000 0.00000 2.09090 A45 2.09158 -0.00000 0.00000 0.00000 0.00000 2.09158 A46 2.09471 -0.00000 -0.00000 -0.00000 -0.00001 2.09471 A47 2.09689 0.00000 0.00000 0.00000 0.00000 2.09690 A48 2.09298 0.00000 -0.00001 0.00002 0.00001 2.09299 A49 2.09734 0.00000 0.00000 -0.00000 0.00000 2.09734 A50 2.09286 -0.00000 0.00001 -0.00002 -0.00001 2.09285 A51 2.10134 -0.00000 0.00001 -0.00005 -0.00004 2.10130 A52 2.06165 0.00000 0.00000 0.00001 0.00001 2.06167 A53 2.12019 0.00000 -0.00002 0.00004 0.00003 2.12022 D1 -2.23695 -0.00001 0.00752 0.01167 0.01920 -2.21775 D2 1.06676 -0.00002 0.00075 -0.00061 0.00013 1.06689 D3 -0.16099 -0.00004 0.00767 0.01223 0.01991 -0.14108 D4 -3.14047 -0.00005 0.00090 -0.00006 0.00084 -3.13963 D5 1.93095 -0.00001 0.00755 0.01190 0.01946 1.95041 D6 -1.04853 -0.00001 0.00078 -0.00039 0.00039 -1.04814 D7 2.27053 -0.00005 -0.00826 -0.01182 -0.02009 2.25044 D8 -1.89498 -0.00007 -0.00831 -0.01230 -0.02061 -1.91559 D9 0.19815 -0.00003 -0.00853 -0.01274 -0.02128 0.17687 D10 -1.03374 -0.00002 -0.00142 0.00052 -0.00089 -1.03463 D11 1.08393 -0.00004 -0.00147 0.00005 -0.00142 1.08252 D12 -3.10612 -0.00000 -0.00169 -0.00040 -0.00208 -3.10821 D13 -0.08827 -0.00004 0.00114 0.00399 0.00512 -0.08315 D14 3.05413 0.00001 0.00172 0.00443 0.00614 3.06027 D15 -3.06618 -0.00006 -0.00577 -0.00849 -0.01425 -3.08044 D16 0.07621 -0.00000 -0.00520 -0.00805 -0.01323 0.06298 D17 -3.13095 0.00004 0.00020 -0.00041 -0.00021 -3.13115 D18 0.01057 0.00003 -0.00004 -0.00054 -0.00058 0.00999 D19 0.00988 -0.00001 -0.00036 -0.00084 -0.00120 0.00868 D20 -3.13180 -0.00002 -0.00060 -0.00097 -0.00157 -3.13336 D21 3.13092 -0.00004 -0.00023 0.00037 0.00015 3.13107 D22 -0.01350 -0.00004 -0.00027 0.00051 0.00024 -0.01326 D23 -0.00990 0.00001 0.00033 0.00080 0.00113 -0.00877 D24 3.12886 0.00001 0.00029 0.00094 0.00123 3.13009 D25 -0.00396 0.00000 0.00015 0.00044 0.00059 -0.00337 D26 3.14020 -0.00000 -0.00009 0.00008 -0.00001 3.14019 D27 3.13771 0.00001 0.00039 0.00057 0.00096 3.13867 D28 -0.00132 0.00001 0.00014 0.00021 0.00035 -0.00096 D29 -0.00230 0.00001 0.00009 0.00003 0.00013 -0.00218 D30 -3.14021 -0.00000 -0.00009 -0.00015 -0.00024 -3.14044 D31 3.13678 0.00001 0.00033 0.00038 0.00071 3.13749 D32 -0.00112 0.00000 0.00015 0.00020 0.00035 -0.00077 D33 0.00232 -0.00000 -0.00012 -0.00008 -0.00020 0.00213 D34 -3.13596 -0.00000 -0.00007 -0.00027 -0.00034 -3.13630 D35 3.13985 0.00000 0.00008 0.00013 0.00021 3.14006 D36 0.00157 0.00000 0.00013 -0.00007 0.00006 0.00163 D37 -3.14097 0.00001 0.00037 0.00030 0.00067 -3.14030 D38 0.00461 0.00000 0.00017 0.00010 0.00028 0.00489 D39 0.00392 -0.00001 -0.00009 -0.00036 -0.00045 0.00347 D40 -3.13488 -0.00001 -0.00005 -0.00049 -0.00055 -3.13543 D41 -3.14105 -0.00000 -0.00015 -0.00016 -0.00030 -3.14135 D42 0.00333 -0.00001 -0.00011 -0.00029 -0.00040 0.00293 D43 -3.14143 0.00000 0.00018 -0.00017 0.00001 -3.14142 D44 0.00050 0.00000 0.00002 0.00010 0.00012 0.00062 D45 -3.14112 0.00000 0.00003 0.00008 0.00011 -3.14101 D46 3.14158 0.00000 0.00002 -0.00002 -0.00000 3.14158 D47 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 D48 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D49 -3.14158 -0.00000 -0.00000 0.00001 0.00001 -3.14157 D50 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D51 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00005 D52 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D53 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D54 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 D55 -3.14159 -0.00000 -0.00000 0.00001 0.00000 -3.14159 D56 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D57 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 D58 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D59 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D60 3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14158 D61 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D62 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 D63 3.14157 -0.00000 -0.00000 0.00001 0.00000 3.14158 D64 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D65 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D66 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D67 3.14157 -0.00000 -0.00000 0.00001 0.00000 3.14157 D68 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D69 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.028771 0.001800 NO RMS Displacement 0.005433 0.001200 NO Predicted change in Energy=-1.192105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089113 -0.008275 0.002658 2 7 0 0.008709 0.030077 1.452057 3 6 0 1.320565 0.028527 2.077836 4 1 0 1.416301 0.842562 2.807740 5 1 0 1.536186 -0.918656 2.594403 6 1 0 2.082782 0.178115 1.311363 7 6 0 -1.128440 -0.103174 2.222447 8 6 0 -2.413595 -0.178357 1.631654 9 6 0 -3.547690 -0.299768 2.419885 10 6 0 -3.464924 -0.356200 3.818907 11 6 0 -2.191100 -0.288944 4.414846 12 6 0 -1.052170 -0.167859 3.640703 13 1 0 -0.088833 -0.124914 4.135072 14 1 0 -2.120272 -0.337110 5.496077 15 7 0 -4.681300 -0.480932 4.509543 16 7 0 -4.584052 -0.528564 5.770542 17 6 0 -5.820505 -0.654682 6.451946 18 6 0 -7.079421 -0.726174 5.829224 19 6 0 -8.226728 -0.849403 6.604545 20 6 0 -8.138762 -0.902951 8.001497 21 6 0 -6.890249 -0.832189 8.622093 22 6 0 -5.736216 -0.708592 7.850254 23 1 0 -4.752328 -0.651382 8.306387 24 1 0 -6.815778 -0.873216 9.705523 25 1 0 -9.040947 -0.999371 8.599793 26 1 0 -9.199383 -0.904579 6.121892 27 1 0 -7.128459 -0.683200 4.746912 28 1 0 -4.531597 -0.355820 1.963135 29 1 0 -2.525384 -0.141360 0.554894 30 1 0 -0.719133 0.806233 -0.378636 31 1 0 0.906610 0.110697 -0.427547 32 1 0 -0.507156 -0.958971 -0.359940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453202 0.000000 3 C 2.508966 1.453469 0.000000 4 H 3.295251 2.116441 1.097532 0.000000 5 H 3.191791 2.130314 1.100223 1.778138 0.000000 6 H 2.542553 2.084104 1.091253 1.767719 1.774223 7 C 2.452891 1.379987 2.456804 2.777173 2.811333 8 C 2.843550 2.437879 3.766409 4.134436 4.132275 9 C 4.229623 3.700467 4.891287 5.108479 5.124380 10 C 5.106947 4.221056 5.106882 5.126973 5.179466 11 C 4.895358 3.703924 4.230153 4.108095 4.195618 12 C 3.766739 2.440249 2.847981 2.794303 2.891025 13 H 4.134059 2.689257 2.498433 2.227835 2.375789 14 H 5.866123 4.584919 4.863890 4.596318 4.703998 15 N 6.451635 5.621880 6.495778 6.467496 6.520467 16 N 7.331007 6.328890 6.986482 6.830990 6.906326 17 C 8.652168 7.710222 8.402053 8.239742 8.310910 18 C 9.128453 8.364992 9.230507 9.152464 9.204879 19 C 10.512525 9.754180 10.602483 10.500785 10.554644 20 C 11.383265 10.495093 11.199834 11.014588 11.083389 21 C 11.010402 9.987419 10.534970 10.276686 10.360759 22 C 9.693554 8.630569 9.146711 8.887718 8.975296 23 H 9.545213 8.373392 8.725661 8.397558 8.499624 24 H 11.838147 10.747523 11.189049 10.876141 10.969293 25 H 12.451037 11.577831 12.286311 12.095232 12.163345 26 H 11.011149 10.366769 11.309040 11.257392 11.300258 27 H 8.515625 7.893288 8.889125 8.893890 8.931115 28 H 4.868257 4.585248 5.865892 6.125926 6.126441 29 H 2.501618 2.693681 4.139993 4.645460 4.610871 30 H 1.098059 2.117453 3.286252 3.835934 4.111042 31 H 1.091189 2.084619 2.540680 3.355963 3.253938 32 H 1.100028 2.127832 3.202885 4.120608 3.592355 6 7 8 9 10 6 H 0.000000 7 C 3.349798 0.000000 8 C 4.521843 1.416443 0.000000 9 C 5.758421 2.435241 1.386441 0.000000 10 C 6.111490 2.841102 2.433309 1.402603 0.000000 11 C 5.302435 2.443434 2.794260 2.412534 1.407940 12 C 3.920899 1.421777 2.426905 2.781261 2.426646 13 H 3.575062 2.177013 3.416793 3.864729 3.398741 14 H 5.953399 3.428572 3.878789 3.391441 2.149733 15 N 7.511025 4.242207 3.676449 2.384232 1.404317 16 N 8.051730 4.971035 4.686568 3.514726 2.256333 17 C 9.464729 6.341001 5.921920 4.642108 3.545525 18 C 10.255475 6.986497 6.299970 4.927326 4.152450 19 C 11.634413 8.375280 7.679352 6.301339 5.538755 20 C 12.264035 9.120398 8.595200 7.252321 6.295852 21 C 11.618209 8.642070 8.326714 7.065660 5.918616 22 C 10.231329 7.298653 7.070498 5.869045 4.640551 23 H 9.815150 7.102635 7.088405 6.018779 4.677823 24 H 12.278094 9.430546 9.222223 8.005608 6.793216 25 H 13.350844 10.202033 9.651467 8.297986 7.373098 26 H 12.312622 8.999336 8.169244 6.783236 6.203909 27 H 9.868730 6.535257 5.673592 4.287655 3.793365 28 H 6.667826 3.422360 2.151117 1.086203 2.140486 29 H 4.680758 2.175694 1.083180 2.132697 3.403332 30 H 3.331870 2.785711 2.807470 4.129854 5.148784 31 H 2.100413 3.348080 3.917604 5.302559 6.112337 32 H 3.285422 2.790539 2.865365 4.172149 5.155045 11 12 13 14 15 11 C 0.000000 12 C 1.382433 0.000000 13 H 2.127135 1.083634 0.000000 14 H 1.084618 2.147534 2.454406 0.000000 15 N 2.499384 3.744794 4.621442 2.748235 0.000000 16 N 2.760715 4.140110 4.800488 2.486402 1.265640 17 C 4.178052 5.556717 6.204887 3.834874 2.258519 18 C 5.107574 6.436543 7.218032 4.985530 2.748215 19 C 6.444974 7.792505 8.535134 6.227354 4.134593 20 C 6.972499 8.353242 8.964147 6.543662 4.932128 21 C 6.330722 7.703165 8.178805 5.724488 4.681443 22 C 4.954390 6.320838 6.784998 4.330727 3.510702 23 H 4.672830 5.974410 6.278951 3.863202 3.801332 24 H 7.051261 8.396353 8.765938 6.328872 5.630994 25 H 8.058467 9.439520 10.041850 7.613631 6.000454 26 H 7.239409 8.548458 9.357214 7.129339 4.815831 27 H 4.964194 6.197626 7.088185 5.075723 2.466951 28 H 3.390175 3.867296 4.950634 4.277443 2.553871 29 H 3.877210 3.419544 4.330672 4.961625 4.516916 30 H 5.132599 4.149079 4.651652 6.146761 6.422605 31 H 5.762316 4.523833 4.675886 6.667223 7.479947 32 H 5.107171 4.114371 4.590836 6.105882 6.431475 16 17 18 19 20 16 N 0.000000 17 C 1.417403 0.000000 18 C 2.503869 1.406330 0.000000 19 C 3.750678 2.418907 1.390187 0.000000 20 C 4.213465 2.799475 2.423267 1.400743 0.000000 21 C 3.679956 2.425984 2.801275 2.420118 1.396040 22 C 2.384344 1.401883 2.426741 2.788237 2.415134 23 H 2.544389 2.140085 3.399602 3.873879 3.409425 24 H 4.536900 3.409412 3.888036 3.406966 2.157516 25 H 5.300022 3.886297 3.405624 2.160199 1.086827 26 H 4.643933 3.404145 2.147492 1.087225 2.158202 27 H 2.746951 2.149116 1.084274 2.164397 3.414868 28 H 3.811685 4.679746 4.644912 5.953175 7.054984 29 H 5.620590 6.774699 6.992841 8.342957 9.356385 30 H 7.384556 8.649573 9.018817 10.386044 11.322492 31 H 8.304958 9.652321 10.179598 11.566761 12.405442 32 H 7.374900 8.644424 9.030759 10.397492 11.320697 21 22 23 24 25 21 C 0.000000 22 C 1.393845 0.000000 23 H 2.168656 1.085987 0.000000 24 H 1.086762 2.152807 2.502922 0.000000 25 H 2.157301 3.401118 4.312707 2.487958 0.000000 26 H 3.404166 3.875458 4.961092 4.304065 2.484770 27 H 3.885353 3.401428 4.279822 4.972092 4.313034 28 H 7.080387 6.019445 6.353970 8.088866 8.049448 29 H 9.198315 7.990837 8.081154 10.132972 10.387933 30 H 11.035407 9.756047 9.686120 11.902936 12.374368 31 H 11.982321 10.645203 10.434843 12.778202 13.478835 32 H 11.019840 9.737199 9.655120 11.879378 12.373522 26 27 28 29 30 26 H 0.000000 27 H 2.495657 0.000000 28 H 6.275717 3.821032 0.000000 29 H 8.724462 6.249393 2.460494 0.000000 30 H 10.821201 8.340810 4.622677 2.243201 0.000000 31 H 12.085405 9.589976 5.958783 3.578729 1.768955 32 H 10.843059 8.366460 4.685787 2.361917 1.777985 31 32 31 H 0.000000 32 H 1.774118 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.489504 -1.036829 0.048143 2 7 0 4.636433 0.136048 -0.043655 3 6 0 5.234076 1.459020 0.028035 4 1 0 4.906020 2.091676 -0.806652 5 1 0 4.987826 1.978693 0.966007 6 1 0 6.319567 1.365046 -0.032878 7 6 0 3.264085 -0.007958 -0.026731 8 6 0 2.657937 -1.288141 -0.021468 9 6 0 1.277443 -1.416346 -0.016865 10 6 0 0.437366 -0.293158 -0.013213 11 6 0 1.030915 0.983554 -0.011625 12 6 0 2.406019 1.125648 -0.016139 13 1 0 2.826180 2.124484 -0.008880 14 1 0 0.386514 1.855954 -0.003762 15 7 0 -0.943427 -0.549050 -0.007254 16 7 0 -1.683099 0.477949 -0.005519 17 6 0 -3.073378 0.202052 0.000733 18 6 0 -3.638720 -1.085631 0.005585 19 6 0 -5.021141 -1.232246 0.011570 20 6 0 -5.855687 -0.107251 0.012817 21 6 0 -5.296968 1.172100 0.008018 22 6 0 -3.911627 1.325713 0.002014 23 1 0 -3.450063 2.308724 -0.001829 24 1 0 -5.939412 2.048636 0.008942 25 1 0 -6.935408 -0.231244 0.017521 26 1 0 -5.456945 -2.228297 0.015323 27 1 0 -2.977453 -1.944918 0.004541 28 1 0 0.816358 -2.399824 -0.014152 29 1 0 3.267326 -2.183643 -0.021398 30 1 0 5.322065 -1.721606 -0.793747 31 1 0 6.534429 -0.723658 0.020793 32 1 0 5.324704 -1.597804 0.979921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0608028 0.1572768 0.1464038 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.1521236383 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000067 0.000004 -0.000011 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.732502563 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0097 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 0.000026008 0.000077963 -0.000020495 2 7 0.000017009 0.000003003 -0.000007102 3 6 0.000004831 -0.000038193 0.000000331 4 1 0.000018795 0.000004055 -0.000018569 5 1 0.000001541 0.000021336 0.000025946 6 1 -0.000027720 -0.000023503 0.000010522 7 6 0.000043788 -0.000034658 -0.000025205 8 6 -0.000053124 -0.000020288 -0.000007241 9 6 0.000031551 0.000015078 -0.000006271 10 6 0.000003594 -0.000010709 -0.000110366 11 6 0.000031835 0.000005673 -0.000014283 12 6 -0.000026646 0.000036913 -0.000000227 13 1 -0.000001160 -0.000002122 0.000000812 14 1 0.000003470 0.000001912 -0.000017575 15 7 0.000144736 0.000018916 -0.000030316 16 7 -0.000171942 -0.000015520 0.000101126 17 6 -0.000008213 -0.000005580 0.000068180 18 6 -0.000011217 -0.000001465 0.000001568 19 6 0.000004952 0.000000789 0.000001814 20 6 0.000000518 -0.000000149 0.000004409 21 6 -0.000001413 -0.000000430 0.000003868 22 6 -0.000016721 -0.000001710 0.000005377 23 1 -0.000000574 -0.000000483 0.000002068 24 1 -0.000001606 -0.000000275 0.000001518 25 1 0.000000949 0.000000086 0.000000982 26 1 0.000000787 0.000000219 0.000000308 27 1 -0.000004153 -0.000000138 0.000006574 28 1 -0.000000282 0.000000227 0.000001254 29 1 -0.000002921 -0.000009455 0.000023491 30 1 0.000014266 -0.000041117 0.000014276 31 1 -0.000028008 0.000011241 0.000010739 32 1 0.000007069 0.000008385 -0.000027511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171942 RMS 0.000033662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350295 RMS 0.000041574 Search for a local minimum. Step number 19 out of a maximum of 165 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 12 13 14 15 16 17 18 19 DE= -1.84D-06 DEPred=-1.19D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 1.6171D+00 1.6142D-01 Trust test= 1.55D+00 RLast= 5.38D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00032 0.00461 0.00524 0.01467 0.01508 Eigenvalues --- 0.01633 0.01818 0.01939 0.01978 0.02015 Eigenvalues --- 0.02038 0.02046 0.02100 0.02112 0.02115 Eigenvalues --- 0.02117 0.02133 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02182 0.02200 0.03339 0.06792 Eigenvalues --- 0.07206 0.07289 0.07591 0.08059 0.15862 Eigenvalues --- 0.15940 0.15983 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16043 Eigenvalues --- 0.16090 0.16131 0.16519 0.17699 0.21998 Eigenvalues --- 0.22000 0.22004 0.23049 0.23489 0.24091 Eigenvalues --- 0.24768 0.24999 0.24999 0.25586 0.27108 Eigenvalues --- 0.30638 0.31709 0.31942 0.32397 0.33052 Eigenvalues --- 0.33830 0.34915 0.35132 0.35181 0.35186 Eigenvalues --- 0.35241 0.35278 0.35360 0.35486 0.35763 Eigenvalues --- 0.35987 0.36903 0.39328 0.40162 0.41413 Eigenvalues --- 0.41951 0.42811 0.43022 0.43668 0.44601 Eigenvalues --- 0.45282 0.45378 0.45739 0.46249 0.46565 Eigenvalues --- 0.47050 0.48576 0.49227 0.52406 0.80388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.78044840D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58897 -0.38726 0.14713 -0.52182 -0.02689 RFO-DIIS coefs: 0.25871 -0.05885 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00350763 RMS(Int)= 0.00001352 Iteration 2 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74615 0.00002 -0.00035 0.00024 -0.00011 2.74605 R2 2.07503 -0.00004 0.00033 -0.00005 0.00029 2.07532 R3 2.06205 -0.00003 -0.00002 0.00009 0.00007 2.06212 R4 2.07875 -0.00000 -0.00014 0.00007 -0.00007 2.07869 R5 2.74666 0.00001 -0.00017 0.00013 -0.00004 2.74662 R6 2.60780 0.00004 -0.00035 0.00016 -0.00019 2.60761 R7 2.07403 -0.00001 0.00036 -0.00001 0.00035 2.07439 R8 2.07912 -0.00001 -0.00013 0.00000 -0.00013 2.07899 R9 2.06217 -0.00003 -0.00010 0.00007 -0.00003 2.06214 R10 2.67669 0.00004 0.00010 -0.00004 0.00006 2.67675 R11 2.68677 0.00000 -0.00000 0.00001 0.00001 2.68678 R12 2.61999 0.00001 -0.00003 0.00003 -0.00000 2.61999 R13 2.04691 -0.00002 -0.00002 -0.00001 -0.00002 2.04689 R14 2.65054 0.00002 0.00001 0.00005 0.00005 2.65059 R15 2.05263 -0.00000 -0.00000 -0.00000 -0.00000 2.05262 R16 2.66062 0.00001 -0.00013 0.00010 -0.00003 2.66059 R17 2.65378 0.00014 -0.00006 0.00035 0.00029 2.65407 R18 2.61242 -0.00000 0.00009 -0.00004 0.00004 2.61246 R19 2.04963 -0.00002 0.00003 -0.00007 -0.00003 2.04960 R20 2.04777 -0.00000 -0.00001 0.00000 -0.00001 2.04776 R21 2.39171 0.00018 -0.00017 0.00030 0.00013 2.39184 R22 2.67850 0.00008 0.00001 0.00015 0.00016 2.67866 R23 2.65758 0.00001 -0.00002 0.00003 0.00001 2.65759 R24 2.64917 0.00002 -0.00003 0.00005 0.00002 2.64919 R25 2.62707 0.00000 0.00002 -0.00001 0.00001 2.62708 R26 2.04898 -0.00001 0.00000 -0.00001 -0.00001 2.04897 R27 2.64702 -0.00000 -0.00000 0.00000 -0.00000 2.64702 R28 2.05456 -0.00000 0.00000 -0.00000 -0.00000 2.05456 R29 2.63813 -0.00001 -0.00000 -0.00002 -0.00002 2.63812 R30 2.05381 -0.00000 0.00001 -0.00000 0.00000 2.05381 R31 2.63398 0.00000 0.00002 -0.00001 0.00001 2.63400 R32 2.05368 0.00000 0.00000 0.00000 0.00000 2.05369 R33 2.05222 0.00000 -0.00000 0.00000 -0.00000 2.05222 A1 1.94484 -0.00001 0.00008 0.00041 0.00049 1.94532 A2 1.90595 -0.00001 -0.00029 0.00024 -0.00005 1.90590 A3 1.95752 0.00004 -0.00057 -0.00001 -0.00058 1.95694 A4 1.88156 -0.00000 0.00003 0.00004 0.00007 1.88163 A5 1.88448 -0.00002 0.00029 -0.00030 -0.00000 1.88448 A6 1.88710 -0.00001 0.00049 -0.00040 0.00009 1.88719 A7 2.08305 -0.00002 0.00084 -0.00002 0.00087 2.08392 A8 2.09299 0.00007 0.00076 -0.00007 0.00074 2.09373 A9 2.09819 -0.00004 -0.00019 0.00012 -0.00003 2.09817 A10 1.94364 0.00002 -0.00037 0.00065 0.00028 1.94392 A11 1.96053 0.00002 -0.00042 -0.00013 -0.00055 1.95999 A12 1.90485 -0.00002 0.00003 0.00002 0.00005 1.90490 A13 1.88514 -0.00002 0.00015 -0.00021 -0.00006 1.88507 A14 1.88022 -0.00000 0.00074 -0.00022 0.00053 1.88075 A15 1.88693 0.00000 -0.00007 -0.00014 -0.00021 1.88672 A16 2.11756 0.00009 0.00018 0.00008 0.00026 2.11782 A17 2.11421 -0.00004 -0.00035 0.00007 -0.00028 2.11394 A18 2.05141 -0.00005 0.00017 -0.00015 0.00002 2.05143 A19 2.10562 0.00001 -0.00007 0.00001 -0.00006 2.10556 A20 2.10186 0.00000 0.00002 -0.00002 0.00001 2.10187 A21 2.07571 -0.00001 0.00004 0.00001 0.00005 2.07576 A22 2.12038 0.00003 -0.00013 0.00020 0.00007 2.12045 A23 2.10181 -0.00001 0.00013 -0.00013 0.00001 2.10182 A24 2.06100 -0.00002 -0.00000 -0.00007 -0.00007 2.06092 A25 2.06423 -0.00005 0.00023 -0.00026 -0.00004 2.06420 A26 2.02974 -0.00000 -0.00004 -0.00002 -0.00006 2.02968 A27 2.18921 0.00005 -0.00018 0.00028 0.00010 2.18930 A28 2.10894 0.00002 -0.00005 0.00007 0.00002 2.10895 A29 2.07021 -0.00001 -0.00003 -0.00000 -0.00003 2.07017 A30 2.10404 -0.00001 0.00008 -0.00007 0.00002 2.10405 A31 2.11576 0.00003 -0.00014 0.00014 0.00000 2.11576 A32 2.09551 -0.00002 -0.00013 0.00001 -0.00012 2.09539 A33 2.07191 -0.00002 0.00027 -0.00015 0.00012 2.07203 A34 2.01173 0.00035 -0.00089 0.00184 0.00095 2.01267 A35 1.99907 0.00019 -0.00027 0.00077 0.00050 1.99957 A36 2.18041 0.00002 -0.00002 0.00006 0.00004 2.18045 A37 2.01583 0.00000 -0.00001 0.00001 0.00001 2.01584 A38 2.08695 -0.00002 0.00002 -0.00007 -0.00005 2.08690 A39 2.09017 0.00000 -0.00000 0.00002 0.00001 2.09018 A40 2.07199 0.00000 -0.00002 0.00003 0.00001 2.07199 A41 2.12103 -0.00001 0.00002 -0.00004 -0.00002 2.12101 A42 2.10338 0.00001 -0.00001 0.00003 0.00002 2.10340 A43 2.08890 -0.00000 0.00001 -0.00002 -0.00001 2.08890 A44 2.09090 -0.00000 -0.00000 -0.00001 -0.00001 2.09089 A45 2.09158 -0.00000 -0.00000 -0.00001 -0.00002 2.09157 A46 2.09471 0.00000 -0.00000 0.00001 0.00001 2.09472 A47 2.09690 0.00000 0.00001 0.00000 0.00001 2.09690 A48 2.09299 -0.00000 0.00001 -0.00002 -0.00001 2.09299 A49 2.09734 -0.00000 -0.00000 -0.00000 -0.00001 2.09733 A50 2.09285 0.00000 -0.00001 0.00002 0.00001 2.09286 A51 2.10130 0.00001 -0.00002 0.00006 0.00004 2.10134 A52 2.06167 -0.00000 0.00000 -0.00001 -0.00001 2.06165 A53 2.12022 -0.00001 0.00002 -0.00005 -0.00003 2.12019 D1 -2.21775 -0.00000 0.01340 -0.00041 0.01300 -2.20475 D2 1.06689 -0.00001 0.00043 -0.00065 -0.00023 1.06666 D3 -0.14108 -0.00001 0.01330 0.00005 0.01336 -0.12773 D4 -3.13963 -0.00002 0.00034 -0.00020 0.00012 -3.13951 D5 1.95041 -0.00001 0.01337 -0.00031 0.01307 1.96348 D6 -1.04814 -0.00001 0.00040 -0.00055 -0.00017 -1.04830 D7 2.25044 -0.00003 -0.01436 -0.00059 -0.01494 2.23550 D8 -1.91559 -0.00003 -0.01474 -0.00048 -0.01521 -1.93080 D9 0.17687 -0.00003 -0.01508 -0.00072 -0.01579 0.16108 D10 -1.03463 -0.00002 -0.00123 -0.00035 -0.00160 -1.03624 D11 1.08252 -0.00001 -0.00161 -0.00025 -0.00187 1.08064 D12 -3.10821 -0.00001 -0.00195 -0.00049 -0.00245 -3.11066 D13 -0.08315 0.00003 0.00258 0.00223 0.00480 -0.07835 D14 3.06027 0.00004 0.00429 0.00151 0.00579 3.06606 D15 -3.08044 0.00003 -0.01061 0.00199 -0.00862 -3.08906 D16 0.06298 0.00004 -0.00890 0.00127 -0.00763 0.05535 D17 -3.13115 0.00001 0.00073 -0.00078 -0.00005 -3.13121 D18 0.00999 0.00001 0.00052 -0.00083 -0.00031 0.00968 D19 0.00868 -0.00000 -0.00092 -0.00009 -0.00101 0.00767 D20 -3.13336 0.00000 -0.00113 -0.00014 -0.00127 -3.13463 D21 3.13107 -0.00001 -0.00074 0.00078 0.00004 3.13111 D22 -0.01326 -0.00001 -0.00041 0.00071 0.00030 -0.01296 D23 -0.00877 0.00000 0.00091 0.00009 0.00100 -0.00778 D24 3.13009 0.00000 0.00123 0.00002 0.00125 3.13134 D25 -0.00337 -0.00000 0.00036 0.00003 0.00039 -0.00298 D26 3.14019 -0.00000 -0.00007 0.00011 0.00005 3.14023 D27 3.13867 -0.00000 0.00057 0.00008 0.00065 3.13931 D28 -0.00096 -0.00000 0.00014 0.00016 0.00030 -0.00066 D29 -0.00218 0.00000 0.00025 0.00003 0.00028 -0.00190 D30 -3.14044 -0.00000 -0.00021 0.00005 -0.00016 -3.14060 D31 3.13749 0.00000 0.00066 -0.00005 0.00062 3.13811 D32 -0.00077 -0.00000 0.00021 -0.00003 0.00018 -0.00059 D33 0.00213 -0.00000 -0.00026 -0.00003 -0.00030 0.00183 D34 -3.13630 -0.00000 -0.00032 -0.00016 -0.00047 -3.13677 D35 3.14006 0.00000 0.00024 -0.00005 0.00018 3.14024 D36 0.00163 0.00000 0.00018 -0.00017 0.00001 0.00164 D37 -3.14030 0.00000 0.00072 -0.00007 0.00065 -3.13965 D38 0.00489 -0.00000 0.00022 -0.00005 0.00018 0.00507 D39 0.00347 -0.00000 -0.00033 -0.00003 -0.00035 0.00312 D40 -3.13543 -0.00000 -0.00065 0.00004 -0.00060 -3.13603 D41 -3.14135 0.00000 -0.00027 0.00010 -0.00018 -3.14153 D42 0.00293 -0.00000 -0.00059 0.00017 -0.00043 0.00251 D43 -3.14142 0.00000 0.00095 -0.00050 0.00045 -3.14096 D44 0.00062 0.00000 -0.00000 0.00003 0.00003 0.00065 D45 -3.14101 0.00000 0.00005 0.00000 0.00005 -3.14096 D46 3.14158 0.00000 0.00005 -0.00002 0.00003 -3.14158 D47 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 D48 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00003 D49 -3.14157 -0.00000 -0.00003 0.00002 -0.00001 -3.14158 D50 -3.14159 -0.00000 -0.00005 0.00002 -0.00003 3.14157 D51 0.00005 -0.00000 -0.00004 0.00002 -0.00002 0.00003 D52 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D53 -3.14158 -0.00000 0.00001 -0.00001 0.00000 -3.14158 D54 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D55 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D56 3.14159 0.00000 0.00002 -0.00001 0.00001 -3.14159 D57 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 D58 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 D59 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D60 3.14158 -0.00000 0.00001 -0.00001 0.00000 3.14158 D61 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D62 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 D63 3.14158 -0.00000 -0.00001 0.00001 -0.00000 3.14157 D64 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D65 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D66 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D67 3.14157 -0.00000 -0.00001 0.00000 -0.00000 3.14157 D68 -3.14156 0.00000 0.00001 -0.00000 0.00000 -3.14156 D69 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.016818 0.001800 NO RMS Displacement 0.003507 0.001200 NO Predicted change in Energy=-8.304418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088683 -0.006802 0.001743 2 7 0 0.009118 0.024348 1.451259 3 6 0 1.320517 0.031372 2.077912 4 1 0 1.413795 0.851462 2.801609 5 1 0 1.537726 -0.911157 2.602131 6 1 0 2.082940 0.176132 1.310738 7 6 0 -1.127997 -0.107848 2.221699 8 6 0 -2.413532 -0.180939 1.631391 9 6 0 -3.547402 -0.301381 2.420091 10 6 0 -3.464158 -0.358401 3.819089 11 6 0 -2.190051 -0.292405 4.414523 12 6 0 -1.051282 -0.172318 3.639947 13 1 0 -0.087700 -0.129750 4.133862 14 1 0 -2.118890 -0.340581 5.495713 15 7 0 -4.680594 -0.481857 4.510165 16 7 0 -4.584227 -0.529407 5.771304 17 6 0 -5.820938 -0.654808 6.452544 18 6 0 -7.079808 -0.725790 5.829656 19 6 0 -8.227299 -0.848285 6.604827 20 6 0 -8.139603 -0.901608 8.001804 21 6 0 -6.891161 -0.831355 8.622579 22 6 0 -5.736945 -0.708491 7.850886 23 1 0 -4.753109 -0.651687 8.307184 24 1 0 -6.816888 -0.872205 9.706032 25 1 0 -9.041936 -0.997454 8.599971 26 1 0 -9.199905 -0.903064 6.122029 27 1 0 -7.128680 -0.682996 4.747336 28 1 0 -4.531602 -0.355874 1.963788 29 1 0 -2.525756 -0.142829 0.554727 30 1 0 -0.715575 0.811822 -0.376320 31 1 0 0.907632 0.110063 -0.427763 32 1 0 -0.510391 -0.954339 -0.364753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453146 0.000000 3 C 2.509538 1.453448 0.000000 4 H 3.291399 2.116761 1.097718 0.000000 5 H 3.197668 2.129863 1.100156 1.778194 0.000000 6 H 2.542219 2.084112 1.091238 1.768198 1.774022 7 C 2.453281 1.379885 2.456681 2.777999 2.810002 8 C 2.844468 2.437996 3.766641 4.133242 4.133762 9 C 4.230594 3.700482 4.891263 5.107649 5.124791 10 C 5.107796 4.220990 5.106538 5.127714 5.177390 11 C 4.895910 3.703729 4.229500 4.110672 4.190935 12 C 3.767031 2.439975 2.847257 2.797773 2.885464 13 H 4.133948 2.688769 2.497192 2.234314 2.366180 14 H 5.866588 4.584670 4.863048 4.599893 4.697788 15 N 6.452689 5.621970 6.495582 6.468266 6.518619 16 N 7.332862 6.329948 6.987247 6.833897 6.904179 17 C 8.653987 7.711268 8.402894 8.242544 8.309111 18 C 9.130024 8.365760 9.231161 9.154129 9.203975 19 C 10.514080 9.754964 10.603186 10.502585 10.553731 20 C 11.385033 10.496127 11.200751 11.017381 11.081843 21 C 11.012376 9.988689 10.536063 10.280460 10.358489 22 C 9.695580 8.631890 9.147808 8.891666 8.972811 23 H 9.547414 8.374935 8.726932 8.402471 8.496444 24 H 11.840223 10.748927 11.190265 10.880543 10.966608 25 H 12.452777 11.578849 12.287236 12.098008 12.161857 26 H 11.012518 10.367367 11.309613 11.258515 11.299844 27 H 8.517010 7.893834 8.889606 8.894621 8.930876 28 H 4.869395 4.585346 5.866028 6.124324 6.128014 29 H 2.502722 2.693938 4.140562 4.642968 4.614549 30 H 1.098212 2.117862 3.282991 3.825575 4.113051 31 H 1.091227 2.084562 2.540684 3.351823 3.258859 32 H 1.099993 2.127350 3.207875 4.121802 3.605418 6 7 8 9 10 6 H 0.000000 7 C 3.349718 0.000000 8 C 4.522011 1.416477 0.000000 9 C 5.758423 2.435228 1.386440 0.000000 10 C 6.111288 2.841140 2.433378 1.402631 0.000000 11 C 5.302024 2.443460 2.794314 2.412518 1.407923 12 C 3.920457 1.421784 2.426953 2.781245 2.426662 13 H 3.574252 2.176939 3.416793 3.864713 3.398798 14 H 5.952847 3.428586 3.878826 3.391406 2.149683 15 N 7.510970 4.242393 3.676610 2.384346 1.404473 16 N 8.052673 4.972216 4.687454 3.515342 2.257198 17 C 9.465724 6.342153 5.922709 4.642688 3.546457 18 C 10.256219 6.987364 6.300509 4.927793 4.153346 19 C 11.635199 8.376165 7.679863 6.301790 5.539661 20 C 12.265084 9.121529 8.595895 7.252869 6.296822 21 C 11.619490 8.643425 8.327600 7.066290 5.919591 22 C 10.232629 7.300063 7.071457 5.869700 4.641499 23 H 9.816676 7.104248 7.089531 6.019495 4.678720 24 H 12.279532 9.432018 9.223189 8.006267 6.794181 25 H 13.351895 10.203146 9.652126 8.298514 7.374065 26 H 12.313236 9.000036 8.169587 6.783595 6.204755 27 H 9.869258 6.535888 5.673958 4.288036 3.794171 28 H 6.667959 3.422362 2.151119 1.086201 2.140463 29 H 4.681171 2.175718 1.083167 2.132717 3.403399 30 H 3.328956 2.786680 2.810611 4.132600 5.150299 31 H 2.099547 3.348271 3.918537 5.303479 6.112917 32 H 3.287947 2.790648 2.864382 4.171948 5.156007 11 12 13 14 15 11 C 0.000000 12 C 1.382455 0.000000 13 H 2.127229 1.083630 0.000000 14 H 1.084601 2.147549 2.454551 0.000000 15 N 2.499569 3.744997 4.621715 2.748380 0.000000 16 N 2.762083 4.141484 4.802051 2.487869 1.265709 17 C 4.179499 5.558158 6.206609 3.836591 2.259011 18 C 5.108831 6.437724 7.219456 4.987045 2.748961 19 C 6.446302 7.793758 8.536687 6.229010 4.135335 20 C 6.974015 8.354757 8.966040 6.545550 4.932796 21 C 6.332349 7.704878 8.180948 5.726493 4.681955 22 C 4.956025 6.322573 6.787133 4.332727 3.511076 23 H 4.674523 5.976322 6.281328 3.865264 3.801507 24 H 7.052933 8.398181 8.768254 6.330924 5.631443 25 H 8.059988 9.441040 10.043773 7.615541 6.001138 26 H 7.240618 8.549549 9.358584 7.130879 4.816606 27 H 4.965218 6.198538 7.089276 5.076940 2.467759 28 H 3.390131 3.867277 4.950618 4.277372 2.553841 29 H 3.877253 3.419580 4.330646 4.961652 4.517052 30 H 5.132794 4.148690 4.650003 6.146389 6.424384 31 H 5.762408 4.523643 4.675106 6.667120 7.480760 32 H 5.108903 4.116035 4.593055 6.108112 6.432625 16 17 18 19 20 16 N 0.000000 17 C 1.417487 0.000000 18 C 2.503976 1.406336 0.000000 19 C 3.750789 2.418924 1.390191 0.000000 20 C 4.213593 2.799522 2.423284 1.400742 0.000000 21 C 3.680067 2.426026 2.801277 2.420098 1.396031 22 C 2.384427 1.401891 2.426716 2.788202 2.415126 23 H 2.544438 2.140084 3.399583 3.873844 3.409407 24 H 4.537000 3.409452 3.888040 3.406949 2.157506 25 H 5.300151 3.886345 3.405642 2.160205 1.086828 26 H 4.644041 3.404157 2.147492 1.087225 2.158193 27 H 2.747061 2.149120 1.084268 2.164384 3.414867 28 H 3.811831 4.679816 4.644903 5.953141 7.055007 29 H 5.621336 6.775293 6.993147 8.343199 9.356815 30 H 7.386382 8.651539 9.021189 10.388377 11.324531 31 H 8.306495 9.653875 10.181018 11.568177 12.406995 32 H 7.377526 8.646801 9.032174 10.398893 11.322850 21 22 23 24 25 21 C 0.000000 22 C 1.393851 0.000000 23 H 2.168645 1.085987 0.000000 24 H 1.086763 2.152822 2.502915 0.000000 25 H 2.157297 3.401117 4.312692 2.487950 0.000000 26 H 3.404143 3.875422 4.961057 4.304044 2.484765 27 H 3.885349 3.401412 4.279818 4.972090 4.313030 28 H 7.080473 6.019561 6.354152 8.088972 8.049451 29 H 9.198971 7.991598 8.082118 10.133715 10.388308 30 H 11.037123 9.757686 9.687455 11.904444 12.376412 31 H 11.983995 10.646899 10.436645 12.779939 13.480374 32 H 11.022772 9.740330 9.658921 11.882734 12.375597 26 27 28 29 30 26 H 0.000000 27 H 2.495633 0.000000 28 H 6.275623 3.820990 0.000000 29 H 8.724510 6.249533 2.460541 0.000000 30 H 10.823735 8.343516 4.626195 2.248324 0.000000 31 H 12.086708 9.591293 5.960024 3.580139 1.769156 32 H 10.843829 8.367128 4.685126 2.359171 1.778077 31 32 31 H 0.000000 32 H 1.774179 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.490628 -1.037163 0.044977 2 7 0 4.636828 0.135657 -0.039585 3 6 0 5.234259 1.459151 0.023279 4 1 0 4.908652 2.085496 -0.817350 5 1 0 4.984855 1.985841 0.956413 6 1 0 6.319948 1.364717 -0.032974 7 6 0 3.264568 -0.008299 -0.023445 8 6 0 2.658018 -1.288336 -0.020104 9 6 0 1.277479 -1.416050 -0.016204 10 6 0 0.437711 -0.292597 -0.011862 11 6 0 1.031671 0.983902 -0.009186 12 6 0 2.406843 1.125574 -0.012965 13 1 0 2.827432 2.124224 -0.005449 14 1 0 0.387532 1.856473 -0.001236 15 7 0 -0.943299 -0.548199 -0.006922 16 7 0 -1.683745 0.478327 -0.005282 17 6 0 -3.074049 0.202121 0.000522 18 6 0 -3.639180 -1.085663 0.005080 19 6 0 -5.021581 -1.232527 0.010594 20 6 0 -5.856352 -0.107701 0.011663 21 6 0 -5.297871 1.171745 0.007155 22 6 0 -3.912549 1.325604 0.001621 23 1 0 -3.451185 2.308711 -0.001989 24 1 0 -5.940483 2.048161 0.007939 25 1 0 -6.936052 -0.231899 0.015999 26 1 0 -5.457200 -2.228660 0.014119 27 1 0 -2.977779 -1.944839 0.004174 28 1 0 0.816033 -2.399359 -0.014923 29 1 0 3.267124 -2.184014 -0.021222 30 1 0 5.323698 -1.717461 -0.800835 31 1 0 6.535370 -0.723089 0.019522 32 1 0 5.325985 -1.603362 0.973576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0609393 0.1572344 0.1463661 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.0816469049 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000020 0.000003 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -706.732503392 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0097 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 -0.000018811 0.000116018 -0.000016916 2 7 0.000013898 -0.000068217 0.000035280 3 6 -0.000012422 -0.000013263 0.000015510 4 1 0.000052671 -0.000031333 -0.000031275 5 1 -0.000001068 0.000036621 -0.000001066 6 1 -0.000023903 -0.000019387 0.000025679 7 6 0.000047221 0.000094490 -0.000035766 8 6 -0.000028511 -0.000055025 0.000003433 9 6 0.000013460 -0.000003595 -0.000004420 10 6 -0.000076356 0.000003273 0.000060811 11 6 0.000032555 -0.000011278 -0.000014986 12 6 -0.000042989 0.000025122 0.000019294 13 1 -0.000007619 -0.000007024 0.000013373 14 1 0.000005879 0.000005266 0.000005796 15 7 -0.000012915 -0.000003797 -0.000025098 16 7 0.000050457 -0.000018546 -0.000003445 17 6 0.000007532 0.000019782 -0.000032061 18 6 0.000004127 -0.000000101 0.000000497 19 6 -0.000000675 -0.000000400 -0.000000522 20 6 -0.000003029 0.000000455 -0.000002388 21 6 0.000006768 -0.000000404 -0.000002663 22 6 0.000003495 0.000000185 0.000002874 23 1 0.000000657 -0.000000163 0.000000260 24 1 0.000001538 -0.000000124 -0.000000417 25 1 0.000000880 -0.000000094 -0.000000270 26 1 0.000000395 0.000000103 -0.000000653 27 1 0.000000193 0.000000022 -0.000002953 28 1 -0.000000352 -0.000000984 -0.000002307 29 1 0.000006736 -0.000017348 -0.000003038 30 1 0.000019766 -0.000067037 0.000010587 31 1 -0.000066600 -0.000023636 0.000009625 32 1 0.000027020 0.000040422 -0.000022773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116018 RMS 0.000028463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098773 RMS 0.000024088 Search for a local minimum. Step number 20 out of a maximum of 165 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 12 13 14 15 16 17 18 19 20 DE= -8.28D-07 DEPred=-8.30D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 3.79D-02 DXMaxT set to 9.62D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00027 0.00336 0.00481 0.01387 0.01467 Eigenvalues --- 0.01632 0.01825 0.01939 0.01977 0.02017 Eigenvalues --- 0.02036 0.02046 0.02100 0.02112 0.02116 Eigenvalues --- 0.02117 0.02133 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02182 0.02200 0.03905 0.06910 Eigenvalues --- 0.07284 0.07499 0.07753 0.08076 0.15901 Eigenvalues --- 0.15970 0.15986 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16071 Eigenvalues --- 0.16103 0.16229 0.16620 0.18168 0.21998 Eigenvalues --- 0.22000 0.22005 0.23050 0.23490 0.24181 Eigenvalues --- 0.24825 0.24999 0.25000 0.25698 0.26898 Eigenvalues --- 0.30589 0.31751 0.31946 0.32401 0.33459 Eigenvalues --- 0.34271 0.35131 0.35180 0.35182 0.35205 Eigenvalues --- 0.35244 0.35278 0.35483 0.35552 0.35876 Eigenvalues --- 0.36396 0.37372 0.39597 0.40241 0.41427 Eigenvalues --- 0.41951 0.42830 0.43555 0.43994 0.45283 Eigenvalues --- 0.45378 0.46011 0.46236 0.46493 0.47070 Eigenvalues --- 0.48038 0.49394 0.51912 0.53565 0.82297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.08103890D-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. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.88637 -2.00000 -0.77015 0.88378 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00412828 RMS(Int)= 0.00002008 Iteration 2 RMS(Cart)= 0.00002006 RMS(Int)= 0.00001437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74605 0.00002 -0.00016 0.00010 -0.00006 2.74599 R2 2.07532 -0.00007 0.00002 0.00023 0.00025 2.07557 R3 2.06212 -0.00007 -0.00016 0.00023 0.00007 2.06219 R4 2.07869 -0.00004 -0.00017 0.00023 0.00007 2.07875 R5 2.74662 0.00002 -0.00006 0.00012 0.00005 2.74667 R6 2.60761 -0.00002 -0.00020 -0.00002 -0.00021 2.60739 R7 2.07439 -0.00004 0.00027 0.00012 0.00039 2.07478 R8 2.07899 -0.00003 -0.00023 0.00008 -0.00015 2.07885 R9 2.06214 -0.00004 -0.00018 0.00014 -0.00004 2.06210 R10 2.67675 0.00002 0.00010 0.00001 0.00010 2.67686 R11 2.68678 0.00002 -0.00005 0.00010 0.00005 2.68683 R12 2.61999 -0.00001 -0.00001 -0.00003 -0.00004 2.61995 R13 2.04689 0.00000 -0.00005 0.00004 -0.00001 2.04688 R14 2.65059 -0.00000 0.00009 -0.00007 0.00001 2.65060 R15 2.05262 0.00000 -0.00000 0.00000 0.00000 2.05262 R16 2.66059 0.00001 -0.00001 -0.00003 -0.00004 2.66055 R17 2.65407 -0.00008 0.00040 -0.00046 -0.00007 2.65400 R18 2.61246 -0.00003 0.00003 -0.00004 -0.00000 2.61246 R19 2.04960 0.00001 -0.00005 0.00006 0.00001 2.04961 R20 2.04776 -0.00000 0.00002 -0.00004 -0.00001 2.04775 R21 2.39184 -0.00004 0.00023 -0.00030 -0.00007 2.39177 R22 2.67866 -0.00004 0.00025 -0.00033 -0.00008 2.67858 R23 2.65759 -0.00000 0.00002 -0.00004 -0.00002 2.65757 R24 2.64919 -0.00000 0.00003 -0.00005 -0.00002 2.64917 R25 2.62708 -0.00000 0.00001 -0.00001 -0.00000 2.62708 R26 2.04897 0.00000 -0.00002 0.00004 0.00002 2.04898 R27 2.64702 0.00000 -0.00000 0.00000 -0.00000 2.64702 R28 2.05456 0.00000 -0.00000 0.00000 0.00000 2.05456 R29 2.63812 0.00001 -0.00003 0.00004 0.00002 2.63813 R30 2.05381 -0.00000 0.00000 -0.00000 -0.00000 2.05381 R31 2.63400 -0.00001 0.00002 -0.00002 -0.00001 2.63399 R32 2.05369 -0.00000 0.00000 -0.00001 -0.00000 2.05368 R33 2.05222 0.00000 -0.00000 0.00000 0.00000 2.05222 A1 1.94532 0.00001 0.00022 -0.00005 0.00017 1.94550 A2 1.90590 0.00002 -0.00008 0.00000 -0.00008 1.90583 A3 1.95694 0.00004 -0.00019 0.00008 -0.00011 1.95683 A4 1.88163 -0.00000 0.00006 0.00004 0.00010 1.88173 A5 1.88448 -0.00003 -0.00006 -0.00001 -0.00007 1.88441 A6 1.88719 -0.00004 0.00005 -0.00007 -0.00002 1.88717 A7 2.08392 0.00001 0.00057 0.00016 0.00083 2.08475 A8 2.09373 -0.00007 0.00062 -0.00038 0.00034 2.09408 A9 2.09817 0.00006 -0.00045 0.00040 0.00004 2.09821 A10 1.94392 0.00008 0.00033 0.00036 0.00069 1.94461 A11 1.95999 0.00000 -0.00045 -0.00018 -0.00063 1.95936 A12 1.90490 -0.00002 -0.00005 -0.00001 -0.00006 1.90484 A13 1.88507 -0.00003 -0.00004 -0.00006 -0.00011 1.88497 A14 1.88075 -0.00003 0.00042 -0.00004 0.00038 1.88113 A15 1.88672 -0.00001 -0.00019 -0.00007 -0.00026 1.88646 A16 2.11782 -0.00004 0.00050 -0.00040 0.00010 2.11792 A17 2.11394 0.00006 -0.00045 0.00037 -0.00008 2.11386 A18 2.05143 -0.00002 -0.00006 0.00004 -0.00002 2.05140 A19 2.10556 0.00001 -0.00004 0.00004 0.00000 2.10556 A20 2.10187 -0.00001 0.00002 -0.00006 -0.00005 2.10182 A21 2.07576 -0.00000 0.00002 0.00002 0.00004 2.07580 A22 2.12045 -0.00000 0.00012 -0.00013 -0.00000 2.12044 A23 2.10182 -0.00000 -0.00003 0.00006 0.00003 2.10185 A24 2.06092 0.00000 -0.00010 0.00006 -0.00003 2.06089 A25 2.06420 -0.00001 -0.00014 0.00017 0.00002 2.06422 A26 2.02968 0.00001 -0.00005 0.00004 -0.00000 2.02968 A27 2.18930 -0.00000 0.00019 -0.00021 -0.00002 2.18928 A28 2.10895 0.00001 0.00005 -0.00004 0.00001 2.10897 A29 2.07017 0.00000 0.00000 -0.00000 0.00000 2.07018 A30 2.10405 -0.00001 -0.00005 0.00004 -0.00001 2.10404 A31 2.11576 0.00001 0.00007 -0.00007 -0.00000 2.11576 A32 2.09539 0.00001 -0.00015 0.00013 -0.00003 2.09536 A33 2.07203 -0.00002 0.00009 -0.00005 0.00003 2.07206 A34 2.01267 -0.00010 0.00149 -0.00171 -0.00022 2.01245 A35 1.99957 -0.00008 0.00086 -0.00129 -0.00043 1.99915 A36 2.18045 -0.00001 0.00008 -0.00015 -0.00006 2.18039 A37 2.01584 -0.00000 0.00000 0.00001 0.00001 2.01585 A38 2.08690 0.00001 -0.00009 0.00013 0.00005 2.08695 A39 2.09018 -0.00000 0.00002 -0.00003 -0.00001 2.09017 A40 2.07199 0.00000 0.00002 -0.00001 0.00000 2.07200 A41 2.12101 0.00000 -0.00004 0.00005 0.00001 2.12102 A42 2.10340 -0.00000 0.00004 -0.00005 -0.00002 2.10338 A43 2.08890 0.00000 -0.00002 0.00002 0.00000 2.08890 A44 2.09089 0.00000 -0.00002 0.00003 0.00001 2.09090 A45 2.09157 0.00000 -0.00003 0.00004 0.00001 2.09158 A46 2.09472 -0.00000 0.00002 -0.00003 -0.00001 2.09471 A47 2.09690 -0.00000 0.00001 -0.00001 -0.00000 2.09690 A48 2.09299 0.00000 -0.00001 0.00002 0.00001 2.09299 A49 2.09733 0.00000 -0.00001 0.00002 0.00001 2.09734 A50 2.09286 -0.00000 0.00002 -0.00004 -0.00001 2.09285 A51 2.10134 -0.00001 0.00007 -0.00011 -0.00004 2.10130 A52 2.06165 0.00000 -0.00002 0.00004 0.00002 2.06167 A53 2.12019 0.00000 -0.00005 0.00007 0.00002 2.12021 D1 -2.20475 -0.00001 0.00794 0.00168 0.00962 -2.19513 D2 1.06666 -0.00002 -0.00168 0.00007 -0.00161 1.06505 D3 -0.12773 0.00001 0.00810 0.00170 0.00980 -0.11793 D4 -3.13951 -0.00000 -0.00152 0.00009 -0.00143 -3.14094 D5 1.96348 -0.00000 0.00800 0.00167 0.00966 1.97313 D6 -1.04830 -0.00001 -0.00163 0.00005 -0.00157 -1.04988 D7 2.23550 -0.00002 -0.01530 -0.00281 -0.01811 2.21740 D8 -1.93080 -0.00000 -0.01544 -0.00276 -0.01819 -1.94900 D9 0.16108 -0.00002 -0.01599 -0.00297 -0.01896 0.14212 D10 -1.03624 -0.00002 -0.00558 -0.00125 -0.00683 -1.04307 D11 1.08064 -0.00000 -0.00572 -0.00120 -0.00692 1.07372 D12 -3.11066 -0.00002 -0.00627 -0.00141 -0.00768 -3.11835 D13 -0.07835 0.00007 0.00604 0.00209 0.00814 -0.07021 D14 3.06606 0.00005 0.00668 0.00239 0.00907 3.07513 D15 -3.08906 0.00007 -0.00372 0.00048 -0.00324 -3.09229 D16 0.05535 0.00004 -0.00308 0.00078 -0.00231 0.05304 D17 -3.13121 -0.00002 0.00011 0.00001 0.00012 -3.13109 D18 0.00968 -0.00001 0.00031 0.00004 0.00035 0.01003 D19 0.00767 0.00001 -0.00051 -0.00027 -0.00078 0.00689 D20 -3.13463 0.00002 -0.00031 -0.00024 -0.00055 -3.13518 D21 3.13111 0.00002 -0.00006 -0.00000 -0.00007 3.13104 D22 -0.01296 0.00001 0.00013 0.00030 0.00043 -0.01253 D23 -0.00778 -0.00001 0.00055 0.00028 0.00083 -0.00695 D24 3.13134 -0.00001 0.00074 0.00058 0.00132 3.13266 D25 -0.00298 -0.00000 0.00020 0.00004 0.00025 -0.00273 D26 3.14023 0.00000 0.00006 0.00009 0.00015 3.14039 D27 3.13931 -0.00001 0.00000 0.00002 0.00002 3.13933 D28 -0.00066 -0.00001 -0.00014 0.00006 -0.00007 -0.00073 D29 -0.00190 -0.00000 0.00008 0.00018 0.00026 -0.00164 D30 -3.14060 -0.00000 -0.00024 0.00007 -0.00017 -3.14077 D31 3.13811 -0.00001 0.00022 0.00013 0.00035 3.13846 D32 -0.00059 -0.00000 -0.00010 0.00002 -0.00008 -0.00067 D33 0.00183 0.00000 -0.00005 -0.00017 -0.00022 0.00161 D34 -3.13677 0.00000 -0.00030 -0.00028 -0.00058 -3.13735 D35 3.14024 0.00000 0.00031 -0.00005 0.00026 3.14050 D36 0.00164 -0.00000 0.00005 -0.00016 -0.00010 0.00154 D37 -3.13965 -0.00001 0.00028 -0.00003 0.00025 -3.13939 D38 0.00507 -0.00000 -0.00006 -0.00015 -0.00021 0.00485 D39 0.00312 0.00000 -0.00028 -0.00006 -0.00034 0.00278 D40 -3.13603 0.00001 -0.00046 -0.00036 -0.00083 -3.13686 D41 -3.14153 0.00000 -0.00002 0.00005 0.00003 -3.14150 D42 0.00251 0.00001 -0.00021 -0.00025 -0.00046 0.00205 D43 -3.14096 -0.00003 0.00031 -0.00045 -0.00013 -3.14110 D44 0.00065 0.00000 0.00008 0.00002 0.00011 0.00075 D45 -3.14096 0.00000 0.00009 -0.00001 0.00008 -3.14087 D46 -3.14158 -0.00000 0.00002 -0.00003 -0.00001 -3.14159 D47 0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00001 D48 0.00003 0.00000 0.00001 -0.00000 0.00001 0.00003 D49 -3.14158 0.00000 -0.00000 0.00001 0.00001 -3.14157 D50 3.14157 0.00000 -0.00002 0.00004 0.00001 3.14159 D51 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00004 D52 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 D53 -3.14158 -0.00000 -0.00001 -0.00001 -0.00001 -3.14159 D54 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D55 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D56 -3.14159 -0.00000 0.00001 -0.00001 -0.00000 3.14159 D57 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00002 D58 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D59 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D60 3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14157 D61 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D62 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D63 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14158 D64 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D65 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D66 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 D67 3.14157 0.00000 0.00000 0.00000 0.00001 3.14157 D68 -3.14156 -0.00000 0.00001 -0.00001 0.00000 -3.14156 D69 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.018299 0.001800 NO RMS Displacement 0.004129 0.001200 NO Predicted change in Energy=-2.758297D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089282 -0.001550 0.001599 2 7 0 0.009222 0.019773 1.451216 3 6 0 1.320444 0.030832 2.078249 4 1 0 1.415255 0.857306 2.794762 5 1 0 1.535599 -0.907300 2.610967 6 1 0 2.083302 0.166744 1.309918 7 6 0 -1.127847 -0.112026 2.221590 8 6 0 -2.413481 -0.185108 1.631366 9 6 0 -3.547312 -0.305013 2.420168 10 6 0 -3.464015 -0.361191 3.819204 11 6 0 -2.189937 -0.294581 4.414585 12 6 0 -1.051170 -0.174966 3.639937 13 1 0 -0.087649 -0.131113 4.133840 14 1 0 -2.118800 -0.341559 5.495834 15 7 0 -4.680419 -0.483951 4.510390 16 7 0 -4.583756 -0.530436 5.771509 17 6 0 -5.820583 -0.654975 6.452608 18 6 0 -7.079297 -0.726288 5.829472 19 6 0 -8.226997 -0.847874 6.604478 20 6 0 -8.139622 -0.899953 8.001521 21 6 0 -6.891305 -0.829373 8.622528 22 6 0 -5.736883 -0.707416 7.851005 23 1 0 -4.753137 -0.650389 8.307470 24 1 0 -6.817285 -0.869263 9.706033 25 1 0 -9.042111 -0.995098 8.599565 26 1 0 -9.199499 -0.902916 6.121499 27 1 0 -7.127893 -0.684462 4.747094 28 1 0 -4.531554 -0.359647 1.963971 29 1 0 -2.525695 -0.147622 0.554684 30 1 0 -0.713850 0.821505 -0.371026 31 1 0 0.907297 0.114890 -0.427504 32 1 0 -0.514121 -0.945410 -0.370827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453115 0.000000 3 C 2.510149 1.453477 0.000000 4 H 3.286795 2.117429 1.097924 0.000000 5 H 3.204594 2.129394 1.100079 1.778229 0.000000 6 H 2.541680 2.084076 1.091218 1.768594 1.773776 7 C 2.453402 1.379773 2.456641 2.781276 2.806781 8 C 2.844598 2.438016 3.766767 4.135135 4.132362 9 C 4.230785 3.700444 4.891293 5.110614 5.122025 10 C 5.108060 4.220886 5.106433 5.132397 5.172448 11 C 4.896229 3.703603 4.229318 4.116804 4.184265 12 C 3.767333 2.439847 2.847064 2.804132 2.878622 13 H 4.134272 2.688610 2.496880 2.242504 2.357232 14 H 5.866955 4.584537 4.862814 4.606801 4.690112 15 N 6.452941 5.621834 6.495434 6.472990 6.513518 16 N 7.332931 6.329542 6.986756 6.839224 6.897648 17 C 8.653918 7.710761 8.402357 8.247677 8.302727 18 C 9.129604 8.364977 9.230415 9.158311 9.198259 19 C 10.513642 9.754190 10.602476 10.506883 10.547982 20 C 11.384809 10.495526 11.200195 11.022431 11.075560 21 C 11.012412 9.988295 10.535671 10.286238 10.351698 22 C 9.695711 8.631560 9.147436 8.897585 8.965876 23 H 9.547776 8.374808 8.726720 8.409052 8.489072 24 H 11.840396 10.748655 11.189991 10.886755 10.959565 25 H 12.452522 11.578233 12.286685 12.103042 12.155614 26 H 11.011889 10.366457 11.308800 11.262263 11.294520 27 H 8.516346 7.892856 8.888688 8.897979 8.925738 28 H 4.869591 4.585359 5.866124 6.126640 6.126081 29 H 2.502669 2.693992 4.140759 4.643158 4.615141 30 H 1.098342 2.118058 3.280619 3.815309 4.115954 31 H 1.091264 2.084508 2.540975 3.345475 3.266794 32 H 1.100028 2.127276 3.211954 4.122284 3.618549 6 7 8 9 10 6 H 0.000000 7 C 3.349677 0.000000 8 C 4.521967 1.416531 0.000000 9 C 5.758387 2.435259 1.386419 0.000000 10 C 6.111298 2.841151 2.433365 1.402639 0.000000 11 C 5.302108 2.443478 2.794327 2.412524 1.407903 12 C 3.920544 1.421811 2.427004 2.781272 2.426652 13 H 3.574393 2.176942 3.416839 3.864735 3.398791 14 H 5.952976 3.428607 3.878844 3.391416 2.149669 15 N 7.510949 4.242370 3.676560 2.384319 1.404438 16 N 8.052423 4.971951 4.687230 3.515184 2.256979 17 C 9.465404 6.341772 5.922288 4.642285 3.546059 18 C 10.255589 6.986694 6.299747 4.927043 4.152678 19 C 11.634607 8.375506 7.679066 6.301000 5.539007 20 C 12.264729 9.121043 8.595264 7.252225 6.296296 21 C 11.619384 8.643150 8.327204 7.065869 5.919242 22 C 10.232559 7.299864 7.071189 5.869424 4.641251 23 H 9.816840 7.104259 7.089488 6.019437 4.678675 24 H 12.279597 9.431861 9.222896 8.005931 6.793917 25 H 13.351541 10.202644 9.651456 8.297830 7.373522 26 H 12.312477 8.999242 8.168634 6.782666 6.204015 27 H 9.868376 6.535014 5.672988 4.287088 3.793347 28 H 6.667922 3.422412 2.151121 1.086201 2.140452 29 H 4.681032 2.175735 1.083163 2.132722 3.403403 30 H 3.328414 2.786491 2.812755 4.133802 5.149778 31 H 2.098645 3.348283 3.918739 5.303687 6.113065 32 H 3.287612 2.791382 2.862587 4.171332 5.157475 11 12 13 14 15 11 C 0.000000 12 C 1.382453 0.000000 13 H 2.127240 1.083622 0.000000 14 H 1.084605 2.147543 2.454564 0.000000 15 N 2.499509 3.744945 4.621668 2.748322 0.000000 16 N 2.761746 4.141150 4.801707 2.487505 1.265672 17 C 4.179117 5.557772 6.206258 3.836254 2.258636 18 C 5.108241 6.437107 7.218902 4.986569 2.748331 19 C 6.445763 7.793189 8.536204 6.228605 4.134714 20 C 6.973618 8.354351 8.965731 6.545271 4.932255 21 C 6.332113 7.704651 8.180808 5.726341 4.681561 22 C 4.955829 6.322381 6.786993 4.332575 3.510806 23 H 4.674522 5.976325 6.281370 3.865282 3.801422 24 H 7.052804 8.398075 8.768249 6.330877 5.631107 25 H 8.059595 9.440639 10.043483 7.615280 6.000581 26 H 7.240000 8.548879 9.358006 7.130420 4.815941 27 H 4.964472 6.197737 7.088534 5.076339 2.467055 28 H 3.390120 3.867304 4.950641 4.277355 2.553794 29 H 3.877263 3.419614 4.330670 4.961667 4.517030 30 H 5.130940 4.146633 4.646873 6.143831 6.423870 31 H 5.762495 4.523680 4.675072 6.667199 7.480908 32 H 5.111956 4.119251 4.597497 6.112065 6.434070 16 17 18 19 20 16 N 0.000000 17 C 1.417444 0.000000 18 C 2.503886 1.406324 0.000000 19 C 3.750708 2.418905 1.390191 0.000000 20 C 4.213512 2.799480 2.423272 1.400742 0.000000 21 C 3.680008 2.425987 2.801273 2.420112 1.396040 22 C 2.384392 1.401880 2.426731 2.788229 2.415136 23 H 2.544440 2.140087 3.399596 3.873872 3.409423 24 H 4.536953 3.409415 3.888035 3.406962 2.157517 25 H 5.300070 3.886303 3.405629 2.160199 1.086828 26 H 4.643955 3.404142 2.147494 1.087225 2.158201 27 H 2.746960 2.149119 1.084276 2.164395 3.414869 28 H 3.811724 4.679389 4.644085 5.952224 7.054226 29 H 5.621158 6.774895 6.992392 8.342374 9.356151 30 H 7.384758 8.649896 9.020020 10.387100 11.322768 31 H 8.306375 9.653652 10.180522 11.567671 12.406656 32 H 7.379866 8.648824 9.032899 10.399656 11.324599 21 22 23 24 25 21 C 0.000000 22 C 1.393848 0.000000 23 H 2.168653 1.085987 0.000000 24 H 1.086763 2.152811 2.502916 0.000000 25 H 2.157303 3.401122 4.312706 2.487962 0.000000 26 H 3.404162 3.875451 4.961086 4.304064 2.484770 27 H 3.885353 3.401426 4.279826 4.972093 4.313034 28 H 7.079933 6.019214 6.354023 8.088499 8.048605 29 H 9.198556 7.991332 8.082077 10.133395 10.387589 30 H 11.034961 9.755524 9.684968 11.902006 12.374631 31 H 11.983860 10.646832 10.436759 12.779918 13.480013 32 H 11.025533 9.743326 9.662770 11.886075 12.377278 26 27 28 29 30 26 H 0.000000 27 H 2.495649 0.000000 28 H 6.274544 3.819981 0.000000 29 H 8.723506 6.248578 2.460592 0.000000 30 H 10.822789 8.342844 4.628411 2.253648 0.000000 31 H 12.086054 9.590605 5.960321 3.580369 1.769353 32 H 10.843795 8.366791 4.683392 2.353607 1.778168 31 32 31 H 0.000000 32 H 1.774226 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.490731 -1.037540 0.037881 2 7 0 4.636556 0.135658 -0.036523 3 6 0 5.233931 1.459390 0.022412 4 1 0 4.914497 2.081451 -0.824016 5 1 0 4.978001 1.991179 0.950784 6 1 0 6.319953 1.364242 -0.025124 7 6 0 3.264410 -0.008337 -0.020588 8 6 0 2.657753 -1.288383 -0.017379 9 6 0 1.277225 -1.416008 -0.013826 10 6 0 0.437525 -0.292493 -0.010012 11 6 0 1.031529 0.983965 -0.007833 12 6 0 2.406703 1.125595 -0.011325 13 1 0 2.827345 2.124222 -0.004998 14 1 0 0.387420 1.856572 -0.000842 15 7 0 -0.943468 -0.548004 -0.005598 16 7 0 -1.683603 0.478702 -0.004720 17 6 0 -3.073828 0.202305 0.000390 18 6 0 -3.638688 -1.085584 0.005180 19 6 0 -5.021063 -1.232718 0.009966 20 6 0 -5.856036 -0.108042 0.010077 21 6 0 -5.297793 1.171516 0.005346 22 6 0 -3.912501 1.325646 0.000537 23 1 0 -3.451311 2.308834 -0.003222 24 1 0 -5.940565 2.047814 0.005391 25 1 0 -6.935714 -0.232441 0.013853 26 1 0 -5.456492 -2.228934 0.013675 27 1 0 -2.977105 -1.944631 0.005020 28 1 0 0.815684 -2.399273 -0.012499 29 1 0 3.266841 -2.184069 -0.018112 30 1 0 5.322328 -1.711980 -0.812488 31 1 0 6.535371 -0.722974 0.012743 32 1 0 5.327965 -1.610388 0.962767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0608667 0.1572510 0.1463784 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.1031447553 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000020 0.000005 -0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -706.732504815 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0097 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 -0.000020575 0.000143143 -0.000032416 2 7 0.000018429 -0.000198108 0.000053380 3 6 -0.000022898 0.000034531 0.000020162 4 1 0.000059891 -0.000061330 -0.000032658 5 1 -0.000026069 0.000055565 -0.000040578 6 1 -0.000015376 -0.000015974 0.000039358 7 6 -0.000003284 0.000209099 -0.000025824 8 6 0.000013115 -0.000061618 -0.000006562 9 6 0.000016931 -0.000025210 0.000002534 10 6 -0.000083793 0.000013399 0.000007374 11 6 0.000057837 -0.000024788 -0.000010681 12 6 -0.000040944 -0.000001423 0.000004748 13 1 0.000005761 0.000000536 0.000013581 14 1 0.000006228 0.000007888 0.000001115 15 7 0.000090658 0.000014677 -0.000083004 16 7 -0.000034882 -0.000025695 0.000020051 17 6 0.000004813 0.000010769 0.000031048 18 6 -0.000016561 -0.000000790 0.000000845 19 6 0.000005142 -0.000000363 0.000001688 20 6 -0.000000664 0.000000175 0.000003804 21 6 -0.000000163 -0.000000158 0.000001222 22 6 -0.000011309 -0.000001596 0.000006505 23 1 -0.000000113 -0.000000298 0.000000499 24 1 -0.000001120 -0.000000464 0.000000721 25 1 0.000000869 -0.000000119 0.000001144 26 1 0.000000606 0.000000225 0.000000399 27 1 -0.000000476 -0.000000584 0.000007867 28 1 0.000001314 -0.000001780 -0.000005945 29 1 0.000007308 -0.000007427 -0.000012287 30 1 0.000026194 -0.000099335 0.000007507 31 1 -0.000100272 -0.000046638 0.000007188 32 1 0.000063402 0.000083691 0.000017217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209099 RMS 0.000045513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130474 RMS 0.000029448 Search for a local minimum. Step number 21 out of a maximum of 165 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 13 14 15 16 17 18 19 20 21 DE= -1.42D-06 DEPred=-2.76D-08 R= 5.16D+01 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 1.6171D+00 1.2124D-01 Trust test= 5.16D+01 RLast= 4.04D-02 DXMaxT set to 9.62D-01 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00019 0.00175 0.00499 0.01321 0.01467 Eigenvalues --- 0.01627 0.01829 0.01939 0.01976 0.02013 Eigenvalues --- 0.02034 0.02046 0.02100 0.02112 0.02116 Eigenvalues --- 0.02120 0.02132 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02182 0.02200 0.04011 0.06964 Eigenvalues --- 0.07276 0.07584 0.07790 0.08275 0.15802 Eigenvalues --- 0.15967 0.15980 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16042 Eigenvalues --- 0.16095 0.16130 0.16666 0.18639 0.21998 Eigenvalues --- 0.22000 0.22009 0.23070 0.23506 0.24214 Eigenvalues --- 0.24895 0.24999 0.25001 0.25800 0.28270 Eigenvalues --- 0.31361 0.31925 0.32041 0.32489 0.33396 Eigenvalues --- 0.34124 0.35132 0.35181 0.35185 0.35240 Eigenvalues --- 0.35278 0.35319 0.35481 0.35734 0.35907 Eigenvalues --- 0.36931 0.37609 0.39583 0.40483 0.41470 Eigenvalues --- 0.41951 0.43073 0.43611 0.44037 0.45282 Eigenvalues --- 0.45367 0.45996 0.46253 0.46443 0.47053 Eigenvalues --- 0.48392 0.51646 0.52247 0.55171 0.83710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.65206265D-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 DidBck=F Rises=F RFO-DIIS coefs: 1.08193 1.98011 -2.00000 -1.16438 1.10234 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00684735 RMS(Int)= 0.00004319 Iteration 2 RMS(Cart)= 0.00006452 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74599 0.00000 -0.00026 -0.00003 -0.00029 2.74570 R2 2.07557 -0.00009 0.00006 0.00015 0.00021 2.07577 R3 2.06219 -0.00010 -0.00021 0.00010 -0.00011 2.06208 R4 2.07875 -0.00010 -0.00023 0.00001 -0.00022 2.07853 R5 2.74667 -0.00001 -0.00012 -0.00002 -0.00013 2.74654 R6 2.60739 -0.00005 -0.00035 -0.00019 -0.00053 2.60686 R7 2.07478 -0.00006 0.00037 0.00019 0.00056 2.07534 R8 2.07885 -0.00007 -0.00031 -0.00014 -0.00045 2.07840 R9 2.06210 -0.00004 -0.00023 0.00007 -0.00016 2.06195 R10 2.67686 -0.00002 0.00011 0.00001 0.00012 2.67698 R11 2.68683 0.00000 -0.00007 0.00010 0.00003 2.68687 R12 2.61995 -0.00000 -0.00003 -0.00003 -0.00006 2.61990 R13 2.04688 0.00001 -0.00004 0.00003 -0.00001 2.04687 R14 2.65060 0.00001 0.00011 -0.00004 0.00007 2.65067 R15 2.05262 0.00000 -0.00000 0.00000 0.00000 2.05263 R16 2.66055 0.00004 -0.00003 0.00002 -0.00000 2.66055 R17 2.65400 -0.00003 0.00039 -0.00042 -0.00003 2.65398 R18 2.61246 -0.00003 0.00004 -0.00005 -0.00002 2.61244 R19 2.04961 0.00000 -0.00005 0.00005 0.00000 2.04961 R20 2.04775 0.00001 0.00003 -0.00002 0.00002 2.04776 R21 2.39177 0.00007 0.00021 -0.00018 0.00003 2.39181 R22 2.67858 0.00004 0.00025 -0.00020 0.00005 2.67863 R23 2.65757 0.00001 0.00001 -0.00002 -0.00000 2.65756 R24 2.64917 0.00001 0.00003 -0.00002 0.00000 2.64917 R25 2.62708 0.00000 0.00002 -0.00001 0.00001 2.62709 R26 2.04898 -0.00001 -0.00002 0.00002 -0.00000 2.04898 R27 2.64702 -0.00000 -0.00001 0.00000 -0.00000 2.64701 R28 2.05456 -0.00000 -0.00000 0.00000 0.00000 2.05456 R29 2.63813 -0.00001 -0.00002 0.00002 -0.00000 2.63813 R30 2.05381 -0.00000 0.00000 -0.00000 0.00000 2.05381 R31 2.63399 0.00000 0.00002 -0.00002 0.00000 2.63399 R32 2.05368 0.00000 0.00000 -0.00000 0.00000 2.05369 R33 2.05222 -0.00000 -0.00000 0.00000 -0.00000 2.05222 A1 1.94550 0.00004 0.00027 0.00037 0.00064 1.94614 A2 1.90583 0.00004 -0.00010 0.00016 0.00006 1.90589 A3 1.95683 -0.00000 -0.00031 -0.00031 -0.00062 1.95621 A4 1.88173 -0.00001 0.00012 0.00024 0.00037 1.88209 A5 1.88441 -0.00003 -0.00006 -0.00010 -0.00015 1.88426 A6 1.88717 -0.00005 0.00009 -0.00037 -0.00028 1.88689 A7 2.08475 0.00001 0.00085 0.00049 0.00135 2.08611 A8 2.09408 -0.00008 0.00076 -0.00003 0.00074 2.09482 A9 2.09821 0.00007 -0.00053 0.00054 0.00003 2.09824 A10 1.94461 0.00010 0.00039 0.00099 0.00139 1.94599 A11 1.95936 -0.00005 -0.00063 -0.00080 -0.00143 1.95793 A12 1.90484 0.00001 -0.00003 0.00005 0.00002 1.90486 A13 1.88497 -0.00003 -0.00003 -0.00010 -0.00013 1.88484 A14 1.88113 -0.00004 0.00057 0.00014 0.00071 1.88184 A15 1.88646 -0.00001 -0.00024 -0.00029 -0.00053 1.88594 A16 2.11792 -0.00005 0.00057 -0.00028 0.00029 2.11821 A17 2.11386 0.00004 -0.00055 0.00022 -0.00033 2.11353 A18 2.05140 0.00001 -0.00002 0.00006 0.00004 2.05144 A19 2.10556 0.00000 -0.00006 -0.00000 -0.00006 2.10550 A20 2.10182 -0.00001 0.00001 -0.00003 -0.00002 2.10180 A21 2.07580 0.00001 0.00005 0.00003 0.00008 2.07588 A22 2.12044 0.00000 0.00011 -0.00007 0.00004 2.12049 A23 2.10185 -0.00001 -0.00001 0.00002 0.00001 2.10186 A24 2.06089 0.00000 -0.00010 0.00005 -0.00005 2.06084 A25 2.06422 -0.00002 -0.00012 0.00011 -0.00001 2.06421 A26 2.02968 0.00001 -0.00005 0.00006 0.00000 2.02968 A27 2.18928 0.00000 0.00018 -0.00017 0.00001 2.18930 A28 2.10897 0.00000 0.00005 -0.00002 0.00003 2.10899 A29 2.07018 0.00000 0.00001 0.00000 0.00001 2.07019 A30 2.10404 -0.00001 -0.00006 0.00002 -0.00004 2.10400 A31 2.11576 0.00000 0.00004 -0.00007 -0.00003 2.11573 A32 2.09536 0.00001 -0.00018 0.00009 -0.00010 2.09527 A33 2.07206 -0.00001 0.00014 -0.00001 0.00013 2.07219 A34 2.01245 0.00002 0.00141 -0.00131 0.00011 2.01256 A35 1.99915 0.00013 0.00079 -0.00072 0.00008 1.99922 A36 2.18039 0.00002 0.00007 -0.00006 0.00002 2.18040 A37 2.01585 -0.00001 0.00000 -0.00001 -0.00000 2.01585 A38 2.08695 -0.00002 -0.00008 0.00006 -0.00002 2.08693 A39 2.09017 0.00000 0.00002 -0.00001 0.00001 2.09017 A40 2.07200 -0.00000 0.00002 -0.00002 -0.00000 2.07200 A41 2.12102 -0.00000 -0.00004 0.00003 -0.00001 2.12102 A42 2.10338 0.00001 0.00003 -0.00003 0.00001 2.10339 A43 2.08890 -0.00000 -0.00002 0.00001 -0.00001 2.08889 A44 2.09090 -0.00000 -0.00002 0.00002 -0.00000 2.09090 A45 2.09158 -0.00000 -0.00003 0.00001 -0.00001 2.09156 A46 2.09471 0.00000 0.00002 -0.00001 0.00001 2.09472 A47 2.09690 0.00000 0.00001 -0.00000 0.00000 2.09691 A48 2.09299 -0.00000 -0.00001 0.00001 0.00000 2.09300 A49 2.09734 -0.00000 -0.00001 0.00001 -0.00000 2.09734 A50 2.09285 0.00000 0.00002 -0.00002 -0.00000 2.09285 A51 2.10130 0.00001 0.00006 -0.00005 0.00001 2.10131 A52 2.06167 -0.00000 -0.00002 0.00001 -0.00000 2.06167 A53 2.12021 -0.00001 -0.00005 0.00004 -0.00001 2.12020 D1 -2.19513 -0.00002 0.01083 0.00650 0.01732 -2.17780 D2 1.06505 -0.00003 -0.00213 -0.00310 -0.00524 1.05982 D3 -0.11793 0.00002 0.01108 0.00713 0.01821 -0.09972 D4 -3.14094 0.00001 -0.00188 -0.00247 -0.00435 3.13790 D5 1.97313 -0.00001 0.01093 0.00658 0.01751 1.99064 D6 -1.04988 -0.00002 -0.00203 -0.00302 -0.00505 -1.05493 D7 2.21740 -0.00000 -0.02032 -0.01197 -0.03229 2.18511 D8 -1.94900 0.00001 -0.02052 -0.01195 -0.03247 -1.98147 D9 0.14212 -0.00002 -0.02124 -0.01278 -0.03402 0.10810 D10 -1.04307 -0.00000 -0.00724 -0.00239 -0.00963 -1.05270 D11 1.07372 0.00001 -0.00744 -0.00237 -0.00982 1.06391 D12 -3.11835 -0.00002 -0.00816 -0.00320 -0.01137 -3.12971 D13 -0.07021 0.00008 0.00785 0.00758 0.01542 -0.05479 D14 3.07513 0.00003 0.00864 0.00685 0.01549 3.09061 D15 -3.09229 0.00007 -0.00530 -0.00209 -0.00739 -3.09969 D16 0.05304 0.00002 -0.00451 -0.00281 -0.00732 0.04572 D17 -3.13109 -0.00004 0.00012 -0.00129 -0.00117 -3.13226 D18 0.01003 -0.00003 0.00039 -0.00111 -0.00072 0.00930 D19 0.00689 0.00001 -0.00065 -0.00059 -0.00124 0.00565 D20 -3.13518 0.00002 -0.00038 -0.00041 -0.00079 -3.13597 D21 3.13104 0.00004 -0.00007 0.00128 0.00122 3.13226 D22 -0.01253 0.00003 0.00016 0.00169 0.00185 -0.01068 D23 -0.00695 -0.00001 0.00069 0.00059 0.00128 -0.00567 D24 3.13266 -0.00002 0.00092 0.00100 0.00192 3.13458 D25 -0.00273 -0.00000 0.00028 0.00020 0.00048 -0.00225 D26 3.14039 0.00000 0.00008 0.00022 0.00029 3.14068 D27 3.13933 -0.00001 0.00001 0.00002 0.00004 3.13937 D28 -0.00073 -0.00001 -0.00019 0.00004 -0.00015 -0.00089 D29 -0.00164 -0.00001 0.00007 0.00022 0.00029 -0.00135 D30 -3.14077 -0.00000 -0.00031 0.00006 -0.00025 -3.14102 D31 3.13846 -0.00001 0.00027 0.00020 0.00047 3.13894 D32 -0.00067 -0.00000 -0.00011 0.00005 -0.00006 -0.00073 D33 0.00161 0.00001 -0.00003 -0.00022 -0.00025 0.00136 D34 -3.13735 0.00000 -0.00035 -0.00051 -0.00086 -3.13821 D35 3.14050 -0.00000 0.00039 -0.00006 0.00034 3.14084 D36 0.00154 -0.00000 0.00007 -0.00034 -0.00027 0.00127 D37 -3.13939 -0.00002 0.00032 -0.00036 -0.00004 -3.13943 D38 0.00485 -0.00001 -0.00009 -0.00053 -0.00062 0.00424 D39 0.00278 0.00000 -0.00036 -0.00019 -0.00055 0.00223 D40 -3.13686 0.00001 -0.00058 -0.00059 -0.00117 -3.13803 D41 -3.14150 0.00000 -0.00003 0.00010 0.00007 -3.14143 D42 0.00205 0.00001 -0.00025 -0.00030 -0.00056 0.00149 D43 -3.14110 -0.00002 0.00025 -0.00061 -0.00035 -3.14145 D44 0.00075 0.00000 0.00013 0.00006 0.00018 0.00094 D45 -3.14087 0.00000 0.00013 0.00001 0.00014 -3.14074 D46 -3.14159 -0.00000 0.00001 -0.00005 -0.00004 3.14156 D47 -0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00004 D48 0.00003 -0.00000 0.00001 0.00000 0.00002 0.00005 D49 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D50 3.14159 0.00000 -0.00002 0.00004 0.00003 -3.14157 D51 0.00004 0.00000 -0.00001 0.00003 0.00002 0.00006 D52 -0.00004 -0.00000 -0.00002 -0.00000 -0.00002 -0.00006 D53 -3.14159 -0.00000 -0.00001 -0.00001 -0.00003 3.14157 D54 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D55 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D56 3.14159 -0.00000 0.00001 -0.00002 -0.00001 3.14158 D57 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00003 D58 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D59 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D60 3.14157 -0.00000 -0.00001 -0.00001 -0.00002 3.14155 D61 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 D62 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 D63 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14158 D64 3.14157 -0.00000 -0.00000 -0.00000 -0.00001 3.14156 D65 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 D66 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00003 D67 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D68 -3.14156 -0.00000 0.00001 -0.00001 0.00000 -3.14155 D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.030297 0.001800 NO RMS Displacement 0.006849 0.001200 NO Predicted change in Energy=-1.176856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089490 0.006397 0.001342 2 7 0 0.009706 0.010604 1.450906 3 6 0 1.320190 0.030734 2.079093 4 1 0 1.416451 0.868563 2.782561 5 1 0 1.532348 -0.899017 2.627000 6 1 0 2.084082 0.151517 1.309380 7 6 0 -1.127495 -0.118873 2.220972 8 6 0 -2.413235 -0.191789 1.630799 9 6 0 -3.547019 -0.310763 2.419756 10 6 0 -3.463722 -0.365571 3.818883 11 6 0 -2.189651 -0.298181 4.414190 12 6 0 -1.050872 -0.179441 3.639442 13 1 0 -0.087380 -0.133825 4.133260 14 1 0 -2.118549 -0.343283 5.495522 15 7 0 -4.680149 -0.487178 4.510204 16 7 0 -4.583611 -0.532489 5.771392 17 6 0 -5.820550 -0.655424 6.452633 18 6 0 -7.079312 -0.726628 5.829586 19 6 0 -8.227093 -0.846601 6.604732 20 6 0 -8.139761 -0.897167 8.001831 21 6 0 -6.891395 -0.826706 8.622751 22 6 0 -5.736894 -0.706366 7.851088 23 1 0 -4.753113 -0.649484 8.307494 24 1 0 -6.817396 -0.865434 9.706301 25 1 0 -9.042309 -0.991062 8.599983 26 1 0 -9.199628 -0.901568 6.121809 27 1 0 -7.127888 -0.685995 4.747163 28 1 0 -4.531308 -0.365546 1.963674 29 1 0 -2.525411 -0.155314 0.554082 30 1 0 -0.710632 0.836232 -0.362187 31 1 0 0.907424 0.122575 -0.426905 32 1 0 -0.518721 -0.931345 -0.381031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452960 0.000000 3 C 2.510944 1.453407 0.000000 4 H 3.278166 2.118568 1.098222 0.000000 5 H 3.216242 2.128156 1.099842 1.778193 0.000000 6 H 2.540952 2.083967 1.091136 1.769223 1.773177 7 C 2.453549 1.379490 2.456354 2.786050 2.801473 8 C 2.845030 2.438025 3.766822 4.137317 4.130401 9 C 4.231292 3.700303 4.891053 5.114535 5.117515 10 C 5.108564 4.220607 5.105854 5.139371 5.163900 11 C 4.896598 3.703184 4.228457 4.126437 4.172329 12 C 3.767567 2.439391 2.846190 2.814292 2.866331 13 H 4.134298 2.687994 2.495584 2.256253 2.340482 14 H 5.867314 4.584062 4.861770 4.617895 4.676143 15 N 6.453495 5.621550 6.494813 6.480070 6.504705 16 N 7.333553 6.329306 6.986070 6.848124 6.886691 17 C 8.654606 7.710561 8.401716 8.256279 8.292159 18 C 9.130354 8.364839 9.229921 9.165532 9.189503 19 C 10.514416 9.754054 10.601968 10.514214 10.539060 20 C 11.385566 10.495355 11.199576 11.030855 11.065194 21 C 11.013113 9.988075 10.534932 10.295730 10.339908 22 C 9.696377 8.631326 9.146676 8.907340 8.953775 23 H 9.548388 8.374542 8.725863 8.419790 8.475689 24 H 11.841075 10.748410 11.189179 10.896842 10.946957 25 H 12.453294 11.578066 12.286068 12.111410 12.145303 26 H 11.012681 10.366351 11.308374 11.268765 11.286674 27 H 8.517116 7.892769 8.888325 8.904046 8.918529 28 H 4.870199 4.585328 5.866037 6.129391 6.123113 29 H 2.503074 2.694186 4.141125 4.642490 4.616870 30 H 1.098452 2.118456 3.276113 3.796705 4.120351 31 H 1.091206 2.084373 2.541425 3.334109 3.280323 32 H 1.099913 2.126617 3.218603 4.122242 3.640904 6 7 8 9 10 6 H 0.000000 7 C 3.349378 0.000000 8 C 4.521839 1.416597 0.000000 9 C 5.758119 2.435248 1.386390 0.000000 10 C 6.110901 2.841151 2.433400 1.402675 0.000000 11 C 5.301591 2.443468 2.794383 2.412544 1.407902 12 C 3.920033 1.421828 2.427103 2.781300 2.426662 13 H 3.573649 2.176904 3.416910 3.864778 3.398857 14 H 5.952371 3.428590 3.878902 3.391448 2.149676 15 N 7.510527 4.242355 3.676564 2.384339 1.404424 16 N 8.052053 4.972052 4.687337 3.515273 2.257057 17 C 9.465062 6.341893 5.922401 4.642394 3.546165 18 C 10.255301 6.986816 6.299853 4.927167 4.152804 19 C 11.634316 8.375633 7.679175 6.301129 5.539137 20 C 12.264404 9.121182 8.595389 7.252359 6.296427 21 C 11.619014 8.643283 8.327330 7.065988 5.919352 22 C 10.232183 7.299994 7.071315 5.869533 4.641350 23 H 9.816437 7.104393 7.089624 6.019539 4.678757 24 H 12.279201 9.431993 9.223024 8.006045 6.794018 25 H 13.351216 10.202783 9.651580 8.297965 7.373655 26 H 12.312212 8.999360 8.168727 6.782790 6.204142 27 H 9.868139 6.535135 5.673087 4.287218 3.793479 28 H 6.667746 3.422425 2.151100 1.086203 2.140453 29 H 4.681030 2.175780 1.083159 2.132742 3.403463 30 H 3.327671 2.785446 2.815613 4.135203 5.148319 31 H 2.097629 3.348201 3.919151 5.304086 6.113258 32 H 3.287045 2.793052 2.860696 4.171345 5.160660 11 12 13 14 15 11 C 0.000000 12 C 1.382445 0.000000 13 H 2.127317 1.083630 0.000000 14 H 1.084606 2.147514 2.454644 0.000000 15 N 2.499503 3.744940 4.621739 2.748336 0.000000 16 N 2.761873 4.141269 4.801927 2.487657 1.265689 17 C 4.179269 5.557916 6.206512 3.836444 2.258728 18 C 5.108395 6.437254 7.219145 4.986755 2.748471 19 C 6.445924 7.793343 8.536460 6.228802 4.134857 20 C 6.973791 8.354515 8.966012 6.545484 4.932390 21 C 6.332276 7.704806 8.181090 5.726544 4.681659 22 C 4.955988 6.322533 6.787272 4.332775 3.510878 23 H 4.674672 5.976474 6.281655 3.865471 3.801458 24 H 7.052960 8.398225 8.768532 6.331071 5.631193 25 H 8.059768 9.440804 10.043766 7.615494 6.000720 26 H 7.240153 8.549026 9.358249 7.130610 4.816086 27 H 4.964620 6.197884 7.088760 5.076512 2.467206 28 H 3.390121 3.867333 4.950686 4.277365 2.553773 29 H 3.877316 3.419691 4.330701 4.961724 4.517071 30 H 5.127199 4.142510 4.640959 6.138913 6.422513 31 H 5.762388 4.523418 4.674451 6.666985 7.481164 32 H 5.117329 4.124651 4.604446 6.118754 6.437309 16 17 18 19 20 16 N 0.000000 17 C 1.417469 0.000000 18 C 2.503917 1.406321 0.000000 19 C 3.750743 2.418911 1.390196 0.000000 20 C 4.213555 2.799499 2.423280 1.400739 0.000000 21 C 3.680037 2.425997 2.801267 2.420101 1.396039 22 C 2.384414 1.401881 2.426719 2.788217 2.415139 23 H 2.544451 2.140086 3.399585 3.873860 3.409423 24 H 4.536977 3.409423 3.888031 3.406953 2.157516 25 H 5.300113 3.886322 3.405639 2.160202 1.086828 26 H 4.643988 3.404145 2.147496 1.087226 2.158198 27 H 2.746990 2.149115 1.084275 2.164395 3.414872 28 H 3.811734 4.679414 4.644134 5.952281 7.054282 29 H 5.621279 6.775024 6.992522 8.342507 9.356294 30 H 7.382016 8.647431 9.018907 10.385907 11.320488 31 H 8.306592 9.653961 10.181001 11.568173 12.407056 32 H 7.384764 8.653582 9.036317 10.403223 11.329334 21 22 23 24 25 21 C 0.000000 22 C 1.393850 0.000000 23 H 2.168650 1.085987 0.000000 24 H 1.086764 2.152813 2.502911 0.000000 25 H 2.157305 3.401127 4.312706 2.487963 0.000000 26 H 3.404153 3.875440 4.961075 4.304058 2.484774 27 H 3.885346 3.401416 4.279819 4.972088 4.313038 28 H 7.079970 6.019238 6.354043 8.088532 8.048664 29 H 9.198696 7.991469 8.082218 10.133535 10.387731 30 H 11.031605 9.751964 9.680515 11.898012 12.372402 31 H 11.984114 10.647032 10.436833 12.780097 13.480434 32 H 11.031320 9.749243 9.669539 11.892516 12.381992 26 27 28 29 30 26 H 0.000000 27 H 2.495643 0.000000 28 H 6.274601 3.820042 0.000000 29 H 8.723627 6.248707 2.460645 0.000000 30 H 10.822440 8.342890 4.631573 2.261887 0.000000 31 H 12.086647 9.591194 5.960951 3.581049 1.769632 32 H 10.846472 8.368970 4.681733 2.345946 1.778064 31 32 31 H 0.000000 32 H 1.773906 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.491434 -1.037566 0.026883 2 7 0 4.636353 0.135759 -0.030022 3 6 0 5.233151 1.460048 0.019786 4 1 0 4.923888 2.073338 -0.837140 5 1 0 4.966114 2.001531 0.939101 6 1 0 6.319589 1.364312 -0.012852 7 6 0 3.264504 -0.008563 -0.016041 8 6 0 2.657786 -1.288654 -0.013012 9 6 0 1.277275 -1.416156 -0.010028 10 6 0 0.437599 -0.292576 -0.007203 11 6 0 1.031671 0.983851 -0.005790 12 6 0 2.406843 1.125438 -0.008764 13 1 0 2.827636 2.124021 -0.004173 14 1 0 0.387615 1.856509 -0.000382 15 7 0 -0.943394 -0.548020 -0.003601 16 7 0 -1.683603 0.478655 -0.003564 17 6 0 -3.073861 0.202278 0.000278 18 6 0 -3.638768 -1.085588 0.004933 19 6 0 -5.021155 -1.232683 0.008460 20 6 0 -5.856105 -0.107992 0.007437 21 6 0 -5.297816 1.171546 0.002849 22 6 0 -3.912514 1.325634 -0.000696 23 1 0 -3.451301 2.308812 -0.004300 24 1 0 -5.940563 2.047863 0.002027 25 1 0 -6.935790 -0.232360 0.010238 26 1 0 -5.456610 -2.228889 0.012075 27 1 0 -2.977215 -1.944657 0.005670 28 1 0 0.815640 -2.399379 -0.008566 29 1 0 3.266866 -2.184340 -0.013019 30 1 0 5.320146 -1.702626 -0.830411 31 1 0 6.535742 -0.722100 0.001751 32 1 0 5.332485 -1.620887 0.945731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0607709 0.1572510 0.1463756 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.1025542081 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000007 0.000007 -0.000009 Ang= -0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -706.732506084 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0097 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 -0.000050380 0.000137559 -0.000038037 2 7 0.000037146 -0.000264471 0.000075786 3 6 -0.000015397 0.000091050 0.000019050 4 1 0.000074507 -0.000079353 -0.000014880 5 1 -0.000032536 0.000047316 -0.000067732 6 1 0.000019149 -0.000005606 0.000026776 7 6 -0.000081474 0.000245863 0.000003351 8 6 0.000059664 -0.000057695 -0.000009791 9 6 0.000002611 -0.000037495 0.000020289 10 6 -0.000091138 0.000006073 0.000006507 11 6 0.000072477 -0.000030628 -0.000001574 12 6 -0.000053399 -0.000021467 0.000020141 13 1 -0.000003598 0.000014747 0.000017774 14 1 0.000001909 0.000008557 0.000002809 15 7 0.000064467 0.000025246 -0.000076855 16 7 -0.000018902 -0.000011686 0.000019185 17 6 0.000018698 -0.000003749 0.000009898 18 6 -0.000017533 0.000000380 0.000001521 19 6 0.000005043 -0.000000229 -0.000001185 20 6 -0.000000375 -0.000000378 0.000002897 21 6 0.000001935 0.000001452 0.000000476 22 6 -0.000009805 -0.000002061 0.000008378 23 1 0.000000381 -0.000000334 0.000000157 24 1 -0.000000598 -0.000000433 0.000000295 25 1 0.000000813 0.000000084 0.000000734 26 1 0.000000573 0.000000472 0.000000357 27 1 0.000000124 -0.000000200 0.000005705 28 1 0.000002376 -0.000001830 -0.000007553 29 1 0.000012125 0.000000436 -0.000027801 30 1 0.000018067 -0.000080227 -0.000011093 31 1 -0.000078147 -0.000054307 -0.000012664 32 1 0.000061218 0.000072912 0.000027080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264471 RMS 0.000052464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158968 RMS 0.000036852 Search for a local minimum. Step number 22 out of a maximum of 165 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 13 14 15 16 17 18 19 20 21 22 DE= -1.27D-06 DEPred=-1.18D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 1.6171D+00 2.1626D-01 Trust test= 1.08D+00 RLast= 7.21D-02 DXMaxT set to 9.62D-01 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 ITU= 1 0 Eigenvalues --- 0.00017 0.00152 0.00521 0.01297 0.01468 Eigenvalues --- 0.01630 0.01883 0.01940 0.01976 0.02012 Eigenvalues --- 0.02035 0.02046 0.02100 0.02112 0.02116 Eigenvalues --- 0.02125 0.02132 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02182 0.02200 0.03695 0.07013 Eigenvalues --- 0.07276 0.07522 0.07619 0.08410 0.15750 Eigenvalues --- 0.15962 0.15980 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16029 Eigenvalues --- 0.16091 0.16127 0.16651 0.19035 0.21998 Eigenvalues --- 0.22000 0.22009 0.23069 0.23504 0.24221 Eigenvalues --- 0.24959 0.24999 0.25002 0.25880 0.28299 Eigenvalues --- 0.31292 0.31817 0.32005 0.32467 0.33195 Eigenvalues --- 0.34078 0.35132 0.35181 0.35185 0.35240 Eigenvalues --- 0.35278 0.35313 0.35472 0.35565 0.35892 Eigenvalues --- 0.36847 0.37607 0.39557 0.40468 0.41465 Eigenvalues --- 0.41951 0.42972 0.43657 0.44055 0.45282 Eigenvalues --- 0.45360 0.45968 0.46252 0.46401 0.47050 Eigenvalues --- 0.48380 0.51555 0.52384 0.58526 0.83647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.13598445D-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 DidBck=F Rises=F RFO-DIIS coefs: 1.90785 -1.42016 0.82008 -0.83092 0.52316 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00350745 RMS(Int)= 0.00001469 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00001206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74570 0.00004 -0.00004 -0.00001 -0.00005 2.74564 R2 2.07577 -0.00007 -0.00009 0.00002 -0.00007 2.07570 R3 2.06208 -0.00007 -0.00012 -0.00001 -0.00014 2.06194 R4 2.07853 -0.00010 -0.00013 -0.00004 -0.00017 2.07836 R5 2.74654 0.00003 -0.00002 -0.00003 -0.00006 2.74648 R6 2.60686 0.00001 -0.00008 -0.00007 -0.00014 2.60671 R7 2.07534 -0.00006 0.00016 -0.00002 0.00013 2.07547 R8 2.07840 -0.00008 -0.00025 -0.00005 -0.00031 2.07809 R9 2.06195 -0.00001 -0.00010 0.00006 -0.00004 2.06190 R10 2.67698 -0.00005 0.00007 -0.00007 0.00000 2.67698 R11 2.68687 0.00002 0.00003 0.00000 0.00003 2.68690 R12 2.61990 0.00001 0.00001 -0.00001 0.00000 2.61990 R13 2.04687 0.00003 -0.00004 0.00004 0.00001 2.04688 R14 2.65067 -0.00001 0.00004 -0.00004 0.00000 2.65067 R15 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R16 2.66055 0.00005 0.00006 0.00003 0.00009 2.66064 R17 2.65398 -0.00005 0.00013 -0.00023 -0.00010 2.65387 R18 2.61244 -0.00003 -0.00003 -0.00004 -0.00007 2.61238 R19 2.04961 0.00000 -0.00003 0.00003 -0.00000 2.04961 R20 2.04776 0.00001 0.00001 0.00002 0.00003 2.04779 R21 2.39181 0.00005 0.00019 -0.00014 0.00005 2.39186 R22 2.67863 0.00002 0.00016 -0.00020 -0.00004 2.67859 R23 2.65756 0.00001 0.00003 -0.00002 0.00001 2.65757 R24 2.64917 0.00001 0.00004 -0.00002 0.00001 2.64918 R25 2.62709 -0.00000 0.00001 -0.00001 -0.00000 2.62709 R26 2.04898 -0.00001 -0.00002 0.00002 0.00000 2.04898 R27 2.64701 0.00000 -0.00000 0.00000 -0.00000 2.64701 R28 2.05456 -0.00000 -0.00000 0.00000 0.00000 2.05456 R29 2.63813 -0.00000 -0.00002 0.00002 0.00000 2.63814 R30 2.05381 -0.00000 -0.00000 -0.00000 -0.00000 2.05381 R31 2.63399 -0.00000 0.00000 -0.00001 -0.00001 2.63399 R32 2.05369 0.00000 0.00000 -0.00000 0.00000 2.05369 R33 2.05222 0.00000 -0.00000 0.00000 0.00000 2.05222 A1 1.94614 0.00006 0.00033 -0.00003 0.00031 1.94645 A2 1.90589 0.00006 0.00010 0.00006 0.00016 1.90605 A3 1.95621 -0.00003 -0.00008 -0.00012 -0.00020 1.95600 A4 1.88209 -0.00001 0.00015 0.00010 0.00025 1.88235 A5 1.88426 -0.00002 -0.00017 0.00005 -0.00012 1.88414 A6 1.88689 -0.00005 -0.00035 -0.00006 -0.00040 1.88649 A7 2.08611 -0.00000 0.00024 -0.00000 0.00033 2.08643 A8 2.09482 -0.00015 0.00027 -0.00031 0.00004 2.09486 A9 2.09824 0.00016 -0.00007 0.00036 0.00038 2.09862 A10 1.94599 0.00014 0.00099 0.00015 0.00114 1.94713 A11 1.95793 -0.00008 -0.00069 -0.00025 -0.00094 1.95699 A12 1.90486 0.00003 -0.00006 0.00014 0.00008 1.90494 A13 1.88484 -0.00003 -0.00012 0.00002 -0.00010 1.88474 A14 1.88184 -0.00005 0.00017 -0.00003 0.00014 1.88197 A15 1.88594 -0.00001 -0.00029 -0.00004 -0.00033 1.88561 A16 2.11821 -0.00014 0.00028 -0.00032 -0.00003 2.11818 A17 2.11353 0.00012 -0.00018 0.00023 0.00005 2.11358 A18 2.05144 0.00002 -0.00010 0.00009 -0.00001 2.05142 A19 2.10550 0.00000 -0.00000 -0.00000 -0.00001 2.10550 A20 2.10180 -0.00002 0.00002 -0.00004 -0.00002 2.10178 A21 2.07588 0.00001 -0.00002 0.00005 0.00002 2.07591 A22 2.12049 -0.00000 0.00012 -0.00007 0.00004 2.12053 A23 2.10186 -0.00001 -0.00006 0.00002 -0.00004 2.10181 A24 2.06084 0.00001 -0.00005 0.00006 0.00000 2.06084 A25 2.06421 -0.00001 -0.00015 0.00008 -0.00006 2.06415 A26 2.02968 0.00001 0.00001 0.00002 0.00003 2.02971 A27 2.18930 -0.00000 0.00013 -0.00010 0.00003 2.18933 A28 2.10899 -0.00000 0.00005 -0.00002 0.00003 2.10902 A29 2.07019 0.00000 0.00001 -0.00001 0.00000 2.07019 A30 2.10400 -0.00000 -0.00006 0.00003 -0.00003 2.10398 A31 2.11573 -0.00001 0.00009 -0.00007 0.00001 2.11575 A32 2.09527 0.00002 -0.00005 0.00005 0.00000 2.09527 A33 2.07219 -0.00001 -0.00003 0.00002 -0.00002 2.07217 A34 2.01256 -0.00002 0.00089 -0.00082 0.00007 2.01263 A35 1.99922 0.00009 0.00071 -0.00072 -0.00001 1.99922 A36 2.18040 0.00002 0.00009 -0.00008 0.00001 2.18041 A37 2.01585 -0.00001 -0.00001 0.00002 0.00000 2.01585 A38 2.08693 -0.00001 -0.00008 0.00007 -0.00001 2.08692 A39 2.09017 0.00000 0.00002 -0.00001 0.00001 2.09018 A40 2.07200 -0.00000 0.00001 -0.00001 -0.00000 2.07200 A41 2.12102 -0.00000 -0.00003 0.00002 -0.00001 2.12101 A42 2.10339 0.00000 0.00003 -0.00003 0.00000 2.10340 A43 2.08889 -0.00000 -0.00002 0.00001 -0.00001 2.08889 A44 2.09090 -0.00000 -0.00002 0.00002 0.00000 2.09090 A45 2.09156 -0.00000 -0.00002 0.00002 -0.00000 2.09156 A46 2.09472 0.00000 0.00002 -0.00002 0.00000 2.09472 A47 2.09691 -0.00000 0.00000 -0.00000 0.00000 2.09691 A48 2.09300 -0.00000 -0.00001 0.00001 0.00000 2.09300 A49 2.09734 -0.00000 -0.00001 0.00001 -0.00000 2.09734 A50 2.09285 0.00000 0.00002 -0.00002 -0.00000 2.09285 A51 2.10131 0.00001 0.00006 -0.00006 0.00001 2.10132 A52 2.06167 -0.00000 -0.00002 0.00002 -0.00000 2.06166 A53 2.12020 -0.00000 -0.00004 0.00004 -0.00000 2.12020 D1 -2.17780 -0.00002 0.00476 0.00008 0.00483 -2.17297 D2 1.05982 -0.00003 -0.00407 -0.00044 -0.00450 1.05531 D3 -0.09972 0.00004 0.00521 0.00023 0.00543 -0.09428 D4 3.13790 0.00002 -0.00362 -0.00029 -0.00390 3.13400 D5 1.99064 -0.00001 0.00479 0.00012 0.00490 1.99554 D6 -1.05493 -0.00002 -0.00404 -0.00040 -0.00443 -1.05936 D7 2.18511 0.00002 -0.01412 0.00027 -0.01385 2.17126 D8 -1.98147 0.00003 -0.01405 0.00023 -0.01383 -1.99530 D9 0.10810 -0.00002 -0.01490 0.00012 -0.01478 0.09332 D10 -1.05270 0.00002 -0.00527 0.00075 -0.00452 -1.05722 D11 1.06391 0.00003 -0.00520 0.00071 -0.00449 1.05941 D12 -3.12971 -0.00002 -0.00605 0.00060 -0.00544 -3.13516 D13 -0.05479 0.00008 0.00863 0.00123 0.00987 -0.04492 D14 3.09061 0.00002 0.00799 0.00089 0.00888 3.09949 D15 -3.09969 0.00008 -0.00025 0.00073 0.00048 -3.09921 D16 0.04572 0.00002 -0.00089 0.00039 -0.00051 0.04520 D17 -3.13226 -0.00005 -0.00104 -0.00039 -0.00143 -3.13369 D18 0.00930 -0.00004 -0.00063 -0.00025 -0.00088 0.00843 D19 0.00565 0.00001 -0.00041 -0.00006 -0.00047 0.00518 D20 -3.13597 0.00002 -0.00001 0.00009 0.00008 -3.13589 D21 3.13226 0.00005 0.00108 0.00038 0.00146 3.13371 D22 -0.01068 0.00005 0.00143 0.00055 0.00197 -0.00871 D23 -0.00567 -0.00001 0.00045 0.00005 0.00051 -0.00516 D24 3.13458 -0.00001 0.00080 0.00022 0.00102 3.13560 D25 -0.00225 0.00000 0.00012 0.00004 0.00016 -0.00209 D26 3.14068 0.00000 0.00020 0.00006 0.00026 3.14094 D27 3.13937 -0.00001 -0.00028 -0.00010 -0.00038 3.13899 D28 -0.00089 -0.00001 -0.00019 -0.00009 -0.00028 -0.00117 D29 -0.00135 -0.00001 0.00015 -0.00002 0.00013 -0.00122 D30 -3.14102 -0.00000 -0.00006 0.00004 -0.00002 -3.14104 D31 3.13894 -0.00001 0.00007 -0.00003 0.00003 3.13897 D32 -0.00073 -0.00000 -0.00014 0.00003 -0.00012 -0.00085 D33 0.00136 0.00001 -0.00011 0.00001 -0.00010 0.00126 D34 -3.13821 0.00000 -0.00045 -0.00007 -0.00052 -3.13873 D35 3.14084 -0.00000 0.00012 -0.00005 0.00007 3.14090 D36 0.00127 -0.00001 -0.00022 -0.00014 -0.00036 0.00091 D37 -3.13943 -0.00002 -0.00032 -0.00046 -0.00077 -3.14020 D38 0.00424 -0.00001 -0.00054 -0.00039 -0.00093 0.00330 D39 0.00223 0.00000 -0.00020 -0.00003 -0.00023 0.00200 D40 -3.13803 0.00000 -0.00054 -0.00020 -0.00074 -3.13877 D41 -3.14143 0.00001 0.00015 0.00006 0.00021 -3.14123 D42 0.00149 0.00001 -0.00019 -0.00011 -0.00030 0.00119 D43 -3.14145 0.00001 -0.00012 0.00000 -0.00012 -3.14156 D44 0.00094 -0.00000 0.00006 -0.00010 -0.00004 0.00089 D45 -3.14074 -0.00000 0.00004 -0.00009 -0.00005 -3.14079 D46 3.14156 0.00000 -0.00001 -0.00000 -0.00001 3.14154 D47 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D48 0.00005 -0.00000 0.00001 -0.00001 -0.00000 0.00005 D49 -3.14155 -0.00000 0.00001 -0.00001 0.00000 -3.14155 D50 -3.14157 -0.00000 0.00001 0.00000 0.00001 -3.14157 D51 0.00006 -0.00000 0.00001 -0.00000 0.00000 0.00006 D52 -0.00006 -0.00000 -0.00001 0.00001 -0.00000 -0.00006 D53 3.14157 0.00000 -0.00001 0.00001 -0.00001 3.14157 D54 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D55 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D56 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D57 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D58 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 D59 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D60 3.14155 0.00000 -0.00001 0.00001 -0.00000 3.14155 D61 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 D62 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D63 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14159 D64 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 D65 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D66 0.00003 0.00000 0.00001 -0.00000 0.00001 0.00004 D67 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D68 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D69 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.019188 0.001800 NO RMS Displacement 0.003507 0.001200 NO Predicted change in Energy=-4.172104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090179 0.011385 0.001481 2 7 0 0.010051 0.006823 1.450945 3 6 0 1.320674 0.027962 2.078740 4 1 0 1.420084 0.869601 2.777314 5 1 0 1.529958 -0.899096 2.631965 6 1 0 2.084778 0.141363 1.308148 7 6 0 -1.127214 -0.120740 2.221100 8 6 0 -2.412838 -0.195107 1.630853 9 6 0 -3.546648 -0.313824 2.419816 10 6 0 -3.463559 -0.366751 3.819029 11 6 0 -2.189573 -0.297549 4.414418 12 6 0 -1.050797 -0.179009 3.639695 13 1 0 -0.087461 -0.131269 4.133648 14 1 0 -2.118598 -0.340690 5.495838 15 7 0 -4.679956 -0.488253 4.510310 16 7 0 -4.583589 -0.532738 5.771567 17 6 0 -5.820588 -0.655435 6.452692 18 6 0 -7.079262 -0.727195 5.829520 19 6 0 -8.227130 -0.846880 6.604577 20 6 0 -8.139989 -0.896597 8.001719 21 6 0 -6.891717 -0.825579 8.622769 22 6 0 -5.737130 -0.705534 7.851197 23 1 0 -4.753420 -0.648241 8.307708 24 1 0 -6.817862 -0.863651 9.706353 25 1 0 -9.042606 -0.990268 8.599802 26 1 0 -9.199588 -0.902280 6.121548 27 1 0 -7.127700 -0.687215 4.747066 28 1 0 -4.530813 -0.369963 1.963627 29 1 0 -2.524842 -0.160472 0.554053 30 1 0 -0.710659 0.843884 -0.356939 31 1 0 0.906484 0.128474 -0.426916 32 1 0 -0.520695 -0.923586 -0.385939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452932 0.000000 3 C 2.511132 1.453377 0.000000 4 H 3.274549 2.119394 1.098292 0.000000 5 H 3.220755 2.127349 1.099679 1.778057 0.000000 6 H 2.540612 2.083982 1.091112 1.769350 1.772815 7 C 2.453489 1.379414 2.456529 2.789063 2.799144 8 C 2.844686 2.437937 3.766892 4.139960 4.128374 9 C 4.230991 3.700221 4.891214 5.118273 5.114634 10 C 5.108459 4.220586 5.106201 5.144288 5.160206 11 C 4.896622 3.703128 4.228851 4.131824 4.168202 12 C 3.767710 2.439377 2.846628 2.819314 2.862576 13 H 4.134629 2.688024 2.496167 2.261432 2.336804 14 H 5.867401 4.584001 4.862207 4.623575 4.671781 15 N 6.453311 5.621475 6.495119 6.485178 6.500769 16 N 7.333532 6.329331 6.986535 6.853918 6.882352 17 C 8.654500 7.710540 8.402150 8.262050 8.287814 18 C 9.130105 8.364751 9.230251 9.170856 9.185454 19 C 10.514156 9.753968 10.602317 10.519648 10.534948 20 C 11.385415 10.495331 11.200029 11.036705 11.060838 21 C 11.013085 9.988111 10.535474 10.301893 10.335364 22 C 9.696395 8.631383 9.147233 8.913532 8.949213 23 H 9.548525 8.374662 8.726507 8.426224 8.470999 24 H 11.841112 10.748482 11.189782 10.903187 10.942317 25 H 12.453127 11.578037 12.286521 12.117275 12.140943 26 H 11.012327 10.366217 11.308650 11.273903 11.282746 27 H 8.516767 7.892629 8.888558 8.908884 8.914796 28 H 4.869772 4.585222 5.866131 6.132844 6.120425 29 H 2.502490 2.694084 4.141035 4.643962 4.615700 30 H 1.098415 2.118618 3.274840 3.790022 4.122123 31 H 1.091133 2.084408 2.541647 3.328685 3.286545 32 H 1.099823 2.126381 3.220361 4.121688 3.648770 6 7 8 9 10 6 H 0.000000 7 C 3.349488 0.000000 8 C 4.521715 1.416599 0.000000 9 C 5.758121 2.435248 1.386391 0.000000 10 C 6.111198 2.841198 2.433432 1.402677 0.000000 11 C 5.302040 2.443463 2.794383 2.412541 1.407948 12 C 3.920533 1.421846 2.427110 2.781286 2.426691 13 H 3.574409 2.176933 3.416934 3.864779 3.398893 14 H 5.952939 3.428575 3.878902 3.391453 2.149717 15 N 7.510784 4.242349 3.676551 2.384319 1.404370 16 N 8.052555 4.972131 4.687394 3.515310 2.257083 17 C 9.465519 6.341927 5.922398 4.642369 3.546140 18 C 10.255575 6.986799 6.299796 4.927100 4.152746 19 C 11.634614 8.375617 7.679110 6.301054 5.539081 20 C 12.264873 9.121213 8.595364 7.252313 6.296398 21 C 11.619643 8.643359 8.327349 7.065975 5.919350 22 C 10.232838 7.300089 7.071360 5.869544 4.641366 23 H 9.817243 7.104536 7.089714 6.019585 4.678805 24 H 12.279938 9.432094 9.223062 8.006045 6.794029 25 H 13.351684 10.202811 9.651546 8.297912 7.373624 26 H 12.312389 8.999307 8.168623 6.782686 6.204065 27 H 9.868254 6.535077 5.672995 4.287125 3.793400 28 H 6.667620 3.422411 2.151077 1.086205 2.140457 29 H 4.680637 2.175774 1.083164 2.132763 3.403500 30 H 3.328741 2.783937 2.815712 4.134428 5.146145 31 H 2.097377 3.348138 3.918804 5.303763 6.113148 32 H 3.285200 2.794473 2.859779 4.171386 5.162583 11 12 13 14 15 11 C 0.000000 12 C 1.382410 0.000000 13 H 2.127288 1.083644 0.000000 14 H 1.084605 2.147465 2.454574 0.000000 15 N 2.499515 3.744916 4.621723 2.748381 0.000000 16 N 2.761970 4.141331 4.801991 2.487788 1.265716 17 C 4.179345 5.557954 6.206566 3.836583 2.258726 18 C 5.108441 6.437254 7.219168 4.986874 2.748468 19 C 6.445980 7.793352 8.536498 6.228940 4.134853 20 C 6.973883 8.354570 8.966098 6.545657 4.932394 21 C 6.332392 7.704896 8.181208 5.726734 4.681666 22 C 4.956114 6.322633 6.787393 4.332967 3.510891 23 H 4.674827 5.976616 6.281816 3.865681 3.801477 24 H 7.053092 8.398339 8.768678 6.331272 5.631201 25 H 8.059861 9.440858 10.043855 7.615670 6.000723 26 H 7.240187 8.549007 9.358262 7.130731 4.816075 27 H 4.964635 6.197846 7.088746 5.076598 2.467203 28 H 3.390136 3.867322 4.950691 4.277400 2.553787 29 H 3.877321 3.419699 4.330725 4.961729 4.517071 30 H 5.124052 4.139455 4.637313 6.135186 6.420282 31 H 5.762429 4.523585 4.674841 6.667102 7.480967 32 H 5.120596 4.128091 4.608918 6.122774 6.439116 16 17 18 19 20 16 N 0.000000 17 C 1.417447 0.000000 18 C 2.503908 1.406326 0.000000 19 C 3.750731 2.418918 1.390194 0.000000 20 C 4.213544 2.799511 2.423280 1.400739 0.000000 21 C 3.680022 2.426004 2.801266 2.420100 1.396041 22 C 2.384403 1.401888 2.426719 2.788215 2.415139 23 H 2.544444 2.140090 3.399587 3.873858 3.409422 24 H 4.536961 3.409430 3.888030 3.406953 2.157518 25 H 5.300102 3.886333 3.405640 2.160204 1.086827 26 H 4.643975 3.404149 2.147491 1.087226 2.158200 27 H 2.746993 2.149119 1.084275 2.164391 3.414870 28 H 3.811782 4.679393 4.644064 5.952195 7.054222 29 H 5.621341 6.775019 6.992458 8.342427 9.356254 30 H 7.379245 8.644676 9.016633 10.383580 11.317747 31 H 8.306582 9.653861 10.180732 11.567892 12.406907 32 H 7.387472 8.656076 9.037992 10.404919 11.331689 21 22 23 24 25 21 C 0.000000 22 C 1.393845 0.000000 23 H 2.168646 1.085988 0.000000 24 H 1.086765 2.152809 2.502904 0.000000 25 H 2.157307 3.401125 4.312704 2.487966 0.000000 26 H 3.404154 3.875437 4.961073 4.304061 2.484779 27 H 3.885346 3.401419 4.279825 4.972088 4.313036 28 H 7.079945 6.019243 6.354082 8.088517 8.048594 29 H 9.198703 7.991508 8.082305 10.133562 10.387679 30 H 11.028497 9.748826 9.677111 11.894681 12.369667 31 H 11.984113 10.647081 10.437024 12.780179 13.480268 32 H 11.034326 9.752392 9.673225 11.895892 12.384302 26 27 28 29 30 26 H 0.000000 27 H 2.495631 0.000000 28 H 6.274482 3.819948 0.000000 29 H 8.723504 6.248609 2.460631 0.000000 30 H 10.820434 8.341076 4.631634 2.264928 0.000000 31 H 12.086254 9.590806 5.960482 3.580474 1.769707 32 H 10.847627 8.369953 4.680599 2.341481 1.777886 31 32 31 H 0.000000 32 H 1.773514 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.491242 -1.037984 0.020713 2 7 0 4.636307 0.135821 -0.027054 3 6 0 5.233576 1.459893 0.021998 4 1 0 4.930106 2.071706 -0.838139 5 1 0 4.961246 2.003453 0.938335 6 1 0 6.320125 1.363491 -0.003349 7 6 0 3.264509 -0.008421 -0.014897 8 6 0 2.657781 -1.288506 -0.010623 9 6 0 1.277267 -1.415991 -0.007802 10 6 0 0.437554 -0.292433 -0.006563 11 6 0 1.031683 0.984018 -0.006752 12 6 0 2.406822 1.125594 -0.009620 13 1 0 2.827604 2.124203 -0.006992 14 1 0 0.387653 1.856702 -0.003072 15 7 0 -0.943387 -0.547862 -0.002993 16 7 0 -1.683682 0.478783 -0.003515 17 6 0 -3.073899 0.202308 0.000156 18 6 0 -3.638726 -1.085596 0.005159 19 6 0 -5.021102 -1.232785 0.008488 20 6 0 -5.856133 -0.108155 0.006911 21 6 0 -5.297929 1.171421 0.001973 22 6 0 -3.912642 1.325605 -0.001367 23 1 0 -3.451498 2.308815 -0.005226 24 1 0 -5.940737 2.047694 0.000724 25 1 0 -6.935809 -0.232596 0.009555 26 1 0 -5.456484 -2.229022 0.012375 27 1 0 -2.977118 -1.944622 0.006321 28 1 0 0.815664 -2.399229 -0.005140 29 1 0 3.266878 -2.184186 -0.009022 30 1 0 5.317308 -1.698485 -0.839520 31 1 0 6.535534 -0.722794 -0.005365 32 1 0 5.334854 -1.626139 0.936806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0608068 0.1572484 0.1463728 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.0996074973 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000036 0.000003 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -706.732507094 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0097 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 -0.000040357 0.000073595 -0.000021940 2 7 0.000021034 -0.000179820 0.000041312 3 6 -0.000010943 0.000072242 0.000019828 4 1 0.000043992 -0.000044728 0.000001100 5 1 -0.000022595 0.000020083 -0.000039674 6 1 0.000017939 -0.000000610 0.000013511 7 6 -0.000072884 0.000151174 0.000011029 8 6 0.000051308 -0.000027439 -0.000009437 9 6 -0.000006464 -0.000024653 0.000015916 10 6 -0.000047234 0.000000089 0.000006830 11 6 0.000038791 -0.000017760 0.000004964 12 6 -0.000019205 -0.000020867 0.000008263 13 1 0.000004373 0.000012407 0.000006983 14 1 -0.000000412 0.000004476 0.000004009 15 7 0.000041276 0.000018733 -0.000054225 16 7 -0.000003684 -0.000001768 -0.000007376 17 6 0.000010369 -0.000007390 0.000016056 18 6 -0.000015490 0.000000622 0.000000849 19 6 0.000004190 -0.000000079 -0.000000278 20 6 0.000000740 -0.000000428 0.000003345 21 6 -0.000000996 0.000000878 0.000000816 22 6 -0.000007419 -0.000001506 0.000004593 23 1 0.000000122 -0.000000205 -0.000000173 24 1 -0.000000768 -0.000000367 0.000000294 25 1 0.000000425 0.000000140 0.000000825 26 1 0.000000275 0.000000449 0.000000691 27 1 0.000000658 -0.000000084 0.000006085 28 1 0.000001754 -0.000000817 -0.000004908 29 1 0.000006461 0.000006502 -0.000019978 30 1 0.000000178 -0.000035614 -0.000012993 31 1 -0.000030213 -0.000031040 -0.000015806 32 1 0.000034776 0.000033781 0.000019488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179820 RMS 0.000033115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090823 RMS 0.000022149 Search for a local minimum. Step number 23 out of a maximum of 165 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 14 15 16 17 18 19 20 21 22 23 DE= -1.01D-06 DEPred=-4.17D-07 R= 2.42D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 1.6171D+00 9.4735D-02 Trust test= 2.42D+00 RLast= 3.16D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 1 1 0 Eigenvalues --- 0.00016 0.00199 0.00474 0.01251 0.01468 Eigenvalues --- 0.01626 0.01798 0.01940 0.01974 0.02011 Eigenvalues --- 0.02035 0.02046 0.02100 0.02112 0.02116 Eigenvalues --- 0.02118 0.02131 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02182 0.02200 0.03076 0.07038 Eigenvalues --- 0.07271 0.07337 0.07603 0.08222 0.15596 Eigenvalues --- 0.15961 0.15979 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16003 0.16016 Eigenvalues --- 0.16090 0.16128 0.16631 0.17520 0.21998 Eigenvalues --- 0.22000 0.22008 0.23067 0.23503 0.24227 Eigenvalues --- 0.24888 0.24999 0.25001 0.26240 0.27934 Eigenvalues --- 0.31207 0.31760 0.32035 0.32390 0.33130 Eigenvalues --- 0.33923 0.35131 0.35181 0.35185 0.35193 Eigenvalues --- 0.35243 0.35278 0.35349 0.35499 0.35883 Eigenvalues --- 0.36708 0.37439 0.39535 0.40301 0.41450 Eigenvalues --- 0.41951 0.42984 0.43502 0.43837 0.44758 Eigenvalues --- 0.45284 0.45402 0.46197 0.46283 0.46938 Eigenvalues --- 0.47067 0.48465 0.51995 0.53212 0.83907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.23926563D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90526 -1.02893 -0.26704 0.85367 -0.46296 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00177169 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74564 0.00003 -0.00004 0.00007 0.00003 2.74568 R2 2.07570 -0.00002 -0.00005 0.00007 0.00002 2.07573 R3 2.06194 -0.00002 -0.00011 0.00009 -0.00001 2.06193 R4 2.07836 -0.00005 -0.00018 0.00008 -0.00011 2.07826 R5 2.74648 0.00002 -0.00007 0.00005 -0.00003 2.74646 R6 2.60671 0.00000 -0.00007 -0.00005 -0.00012 2.60659 R7 2.07547 -0.00003 0.00006 0.00001 0.00007 2.07554 R8 2.07809 -0.00004 -0.00022 0.00004 -0.00019 2.07791 R9 2.06190 0.00000 -0.00002 0.00003 0.00001 2.06191 R10 2.67698 -0.00004 -0.00002 -0.00004 -0.00006 2.67692 R11 2.68690 0.00000 0.00001 0.00000 0.00001 2.68691 R12 2.61990 0.00001 0.00002 -0.00000 0.00002 2.61992 R13 2.04688 0.00002 0.00000 0.00003 0.00003 2.04691 R14 2.65067 -0.00000 0.00001 -0.00001 0.00000 2.65068 R15 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R16 2.66064 0.00003 0.00008 0.00002 0.00010 2.66073 R17 2.65387 -0.00004 0.00007 -0.00019 -0.00012 2.65376 R18 2.61238 -0.00002 -0.00004 -0.00002 -0.00006 2.61232 R19 2.04961 0.00000 -0.00002 0.00003 0.00001 2.04961 R20 2.04779 0.00001 0.00002 0.00001 0.00003 2.04782 R21 2.39186 0.00002 0.00013 -0.00008 0.00005 2.39190 R22 2.67859 0.00002 0.00006 -0.00006 0.00001 2.67859 R23 2.65757 0.00001 0.00002 0.00000 0.00002 2.65759 R24 2.64918 0.00001 0.00003 -0.00001 0.00002 2.64920 R25 2.62709 -0.00000 -0.00000 -0.00000 -0.00000 2.62708 R26 2.04898 -0.00001 -0.00001 -0.00000 -0.00001 2.04897 R27 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R28 2.05456 -0.00000 -0.00000 0.00000 -0.00000 2.05456 R29 2.63814 -0.00001 -0.00001 0.00000 -0.00001 2.63813 R30 2.05381 0.00000 0.00000 -0.00000 0.00000 2.05381 R31 2.63399 0.00000 0.00000 -0.00000 -0.00000 2.63398 R32 2.05369 0.00000 0.00000 -0.00000 0.00000 2.05369 R33 2.05222 -0.00000 0.00000 -0.00000 0.00000 2.05222 A1 1.94645 0.00004 0.00035 0.00006 0.00042 1.94686 A2 1.90605 0.00004 0.00014 0.00006 0.00020 1.90625 A3 1.95600 -0.00003 -0.00033 -0.00001 -0.00034 1.95566 A4 1.88235 -0.00001 0.00018 0.00007 0.00025 1.88260 A5 1.88414 -0.00001 -0.00006 -0.00004 -0.00010 1.88404 A6 1.88649 -0.00003 -0.00028 -0.00015 -0.00043 1.88606 A7 2.08643 0.00002 0.00020 0.00024 0.00040 2.08683 A8 2.09486 -0.00009 0.00015 -0.00024 -0.00013 2.09473 A9 2.09862 0.00007 0.00031 -0.00000 0.00026 2.09888 A10 1.94713 0.00009 0.00072 0.00024 0.00096 1.94809 A11 1.95699 -0.00006 -0.00068 -0.00008 -0.00076 1.95623 A12 1.90494 0.00003 0.00012 0.00002 0.00014 1.90507 A13 1.88474 -0.00002 -0.00006 -0.00005 -0.00011 1.88463 A14 1.88197 -0.00003 0.00013 -0.00010 0.00003 1.88201 A15 1.88561 -0.00001 -0.00023 -0.00004 -0.00027 1.88534 A16 2.11818 -0.00008 0.00001 -0.00014 -0.00013 2.11805 A17 2.11358 0.00005 -0.00001 0.00003 0.00002 2.11360 A18 2.05142 0.00003 0.00000 0.00011 0.00011 2.05153 A19 2.10550 -0.00001 -0.00003 -0.00004 -0.00007 2.10543 A20 2.10178 -0.00001 0.00001 -0.00001 -0.00000 2.10178 A21 2.07591 0.00001 0.00002 0.00005 0.00007 2.07598 A22 2.12053 -0.00001 0.00006 -0.00005 0.00001 2.12054 A23 2.10181 -0.00000 -0.00005 0.00001 -0.00004 2.10177 A24 2.06084 0.00001 -0.00001 0.00004 0.00003 2.06087 A25 2.06415 0.00000 -0.00008 0.00009 0.00001 2.06415 A26 2.02971 0.00001 0.00000 0.00002 0.00003 2.02974 A27 2.18933 -0.00001 0.00008 -0.00011 -0.00004 2.18929 A28 2.10902 -0.00001 0.00002 -0.00004 -0.00001 2.10901 A29 2.07019 0.00000 -0.00002 0.00001 -0.00001 2.07018 A30 2.10398 0.00000 -0.00001 0.00003 0.00002 2.10400 A31 2.11575 -0.00001 0.00002 -0.00006 -0.00005 2.11570 A32 2.09527 0.00001 -0.00003 0.00002 -0.00001 2.09525 A33 2.07217 0.00000 0.00002 0.00004 0.00006 2.07223 A34 2.01263 -0.00005 0.00058 -0.00068 -0.00011 2.01252 A35 1.99922 0.00009 0.00039 -0.00016 0.00022 1.99944 A36 2.18041 0.00002 0.00005 0.00000 0.00006 2.18047 A37 2.01585 -0.00001 0.00000 -0.00001 -0.00001 2.01584 A38 2.08692 -0.00001 -0.00005 0.00001 -0.00004 2.08688 A39 2.09018 0.00000 0.00002 -0.00000 0.00001 2.09019 A40 2.07200 -0.00000 0.00000 -0.00001 -0.00001 2.07199 A41 2.12101 -0.00000 -0.00002 0.00001 -0.00000 2.12101 A42 2.10340 0.00000 0.00002 -0.00001 0.00001 2.10341 A43 2.08889 -0.00000 -0.00001 0.00000 -0.00001 2.08888 A44 2.09090 -0.00000 -0.00001 0.00000 -0.00001 2.09089 A45 2.09156 -0.00000 -0.00001 0.00000 -0.00001 2.09155 A46 2.09472 0.00000 0.00001 -0.00000 0.00001 2.09473 A47 2.09691 0.00000 0.00000 -0.00000 0.00000 2.09691 A48 2.09300 -0.00000 -0.00001 0.00000 -0.00000 2.09300 A49 2.09734 -0.00000 -0.00001 0.00000 -0.00000 2.09733 A50 2.09285 0.00000 0.00001 -0.00001 0.00001 2.09285 A51 2.10132 0.00001 0.00004 -0.00001 0.00003 2.10135 A52 2.06166 -0.00000 -0.00002 -0.00000 -0.00002 2.06165 A53 2.12020 -0.00000 -0.00002 0.00001 -0.00001 2.12019 D1 -2.17297 -0.00001 0.00449 0.00010 0.00459 -2.16838 D2 1.05531 -0.00002 -0.00291 0.00013 -0.00278 1.05253 D3 -0.09428 0.00002 0.00502 0.00026 0.00529 -0.08900 D4 3.13400 0.00001 -0.00238 0.00029 -0.00209 3.13192 D5 1.99554 -0.00001 0.00455 0.00011 0.00467 2.00021 D6 -1.05936 -0.00001 -0.00285 0.00014 -0.00271 -1.06206 D7 2.17126 0.00002 -0.00839 0.00010 -0.00829 2.16297 D8 -1.99530 0.00002 -0.00843 0.00015 -0.00829 -2.00358 D9 0.09332 -0.00001 -0.00907 0.00006 -0.00901 0.08430 D10 -1.05722 0.00002 -0.00097 0.00005 -0.00092 -1.05814 D11 1.05941 0.00002 -0.00102 0.00010 -0.00092 1.05850 D12 -3.13516 -0.00001 -0.00166 0.00001 -0.00164 -3.13680 D13 -0.04492 0.00004 0.00607 0.00036 0.00643 -0.03849 D14 3.09949 0.00000 0.00526 -0.00024 0.00502 3.10451 D15 -3.09921 0.00003 -0.00138 0.00038 -0.00100 -3.10021 D16 0.04520 -0.00000 -0.00219 -0.00022 -0.00241 0.04279 D17 -3.13369 -0.00003 -0.00122 -0.00049 -0.00170 -3.13539 D18 0.00843 -0.00003 -0.00099 -0.00047 -0.00146 0.00697 D19 0.00518 0.00000 -0.00044 0.00009 -0.00034 0.00484 D20 -3.13589 0.00001 -0.00021 0.00011 -0.00010 -3.13599 D21 3.13371 0.00003 0.00122 0.00049 0.00171 3.13542 D22 -0.00871 0.00003 0.00153 0.00044 0.00197 -0.00674 D23 -0.00516 -0.00000 0.00044 -0.00009 0.00035 -0.00481 D24 3.13560 -0.00000 0.00075 -0.00014 0.00061 3.13622 D25 -0.00209 0.00000 0.00017 -0.00006 0.00012 -0.00198 D26 3.14094 0.00000 0.00016 0.00001 0.00017 3.14111 D27 3.13899 -0.00000 -0.00006 -0.00007 -0.00013 3.13886 D28 -0.00117 -0.00000 -0.00007 -0.00001 -0.00008 -0.00125 D29 -0.00122 -0.00000 0.00011 0.00001 0.00012 -0.00110 D30 -3.14104 -0.00000 0.00000 0.00005 0.00005 -3.14099 D31 3.13897 -0.00000 0.00012 -0.00005 0.00007 3.13904 D32 -0.00085 -0.00000 0.00002 -0.00002 0.00000 -0.00085 D33 0.00126 0.00000 -0.00011 -0.00000 -0.00011 0.00115 D34 -3.13873 0.00000 -0.00036 0.00000 -0.00036 -3.13909 D35 3.14090 -0.00000 0.00000 -0.00004 -0.00004 3.14087 D36 0.00091 -0.00000 -0.00025 -0.00003 -0.00028 0.00063 D37 -3.14020 -0.00001 -0.00049 -0.00032 -0.00081 -3.14101 D38 0.00330 -0.00001 -0.00060 -0.00028 -0.00089 0.00242 D39 0.00200 0.00000 -0.00017 0.00004 -0.00012 0.00188 D40 -3.13877 0.00000 -0.00048 0.00009 -0.00039 -3.13916 D41 -3.14123 0.00000 0.00009 0.00004 0.00012 -3.14110 D42 0.00119 0.00000 -0.00022 0.00008 -0.00014 0.00105 D43 -3.14156 0.00001 0.00020 -0.00014 0.00006 -3.14150 D44 0.00089 -0.00000 -0.00009 -0.00010 -0.00019 0.00071 D45 -3.14079 -0.00000 -0.00007 -0.00010 -0.00017 -3.14096 D46 3.14154 0.00000 0.00001 -0.00001 0.00000 3.14155 D47 -0.00005 0.00000 0.00001 -0.00000 0.00001 -0.00005 D48 0.00005 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 D49 -3.14155 -0.00000 -0.00001 -0.00000 -0.00001 -3.14156 D50 -3.14157 -0.00000 -0.00002 0.00001 -0.00001 -3.14157 D51 0.00006 -0.00000 -0.00001 0.00000 -0.00001 0.00005 D52 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D53 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D54 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 D55 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D56 3.14158 0.00000 0.00001 -0.00000 0.00001 3.14159 D57 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D58 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D59 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D60 3.14155 0.00000 0.00001 0.00001 0.00001 3.14156 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D62 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 D63 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D64 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14157 D65 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 D66 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00004 D67 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D68 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D69 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009414 0.001800 NO RMS Displacement 0.001772 0.001200 NO Predicted change in Energy=-3.022532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090480 0.013149 0.001696 2 7 0 0.010387 0.003731 1.451110 3 6 0 1.320937 0.026938 2.078951 4 1 0 1.421499 0.870985 2.774507 5 1 0 1.529130 -0.898240 2.635531 6 1 0 2.085307 0.136381 1.308044 7 6 0 -1.127084 -0.121586 2.221213 8 6 0 -2.412485 -0.196645 1.630648 9 6 0 -3.546458 -0.315108 2.419436 10 6 0 -3.463705 -0.366944 3.818710 11 6 0 -2.189858 -0.296754 4.414404 12 6 0 -1.050953 -0.178454 3.639888 13 1 0 -0.087744 -0.129558 4.134013 14 1 0 -2.119186 -0.338713 5.495893 15 7 0 -4.680161 -0.488347 4.509779 16 7 0 -4.583854 -0.532752 5.771069 17 6 0 -5.820735 -0.655435 6.452419 18 6 0 -7.079575 -0.727073 5.829543 19 6 0 -8.227270 -0.846750 6.604856 20 6 0 -8.139828 -0.896571 8.001975 21 6 0 -6.891412 -0.825665 8.622742 22 6 0 -5.736997 -0.705634 7.850914 23 1 0 -4.753183 -0.648430 8.307213 24 1 0 -6.817315 -0.863818 9.706307 25 1 0 -9.042314 -0.990227 8.600256 26 1 0 -9.199841 -0.902050 6.122043 27 1 0 -7.128266 -0.687008 4.747109 28 1 0 -4.530476 -0.371938 1.963013 29 1 0 -2.524158 -0.162979 0.553766 30 1 0 -0.709991 0.847481 -0.354169 31 1 0 0.906130 0.129638 -0.426970 32 1 0 -0.522445 -0.920054 -0.388206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452950 0.000000 3 C 2.511429 1.453363 0.000000 4 H 3.272682 2.120082 1.098329 0.000000 5 H 3.223484 2.126731 1.099581 1.777936 0.000000 6 H 2.540823 2.084073 1.091118 1.769406 1.772567 7 C 2.453357 1.379349 2.456644 2.790449 2.798271 8 C 2.844153 2.437764 3.766882 4.140976 4.127754 9 C 4.230485 3.700061 4.891263 5.119910 5.113544 10 C 5.108103 4.220455 5.106339 5.146653 5.158545 11 C 4.896471 3.703037 4.229042 4.134583 4.166179 12 C 3.767713 2.439341 2.846853 2.821919 2.860709 13 H 4.134781 2.688003 2.496427 2.264322 2.334652 14 H 5.867338 4.583952 4.862472 4.626636 4.669577 15 N 6.452867 5.621285 6.495200 6.487620 6.498932 16 N 7.333082 6.329053 6.986526 6.856685 6.879954 17 C 8.654170 7.710355 8.402162 8.264802 8.285415 18 C 9.130126 8.364946 9.230605 9.173620 9.183726 19 C 10.514206 9.754149 10.602613 10.522402 10.533069 20 C 11.385257 10.495255 11.200051 11.039458 11.058367 21 C 11.012662 9.987744 10.535217 10.304609 10.332352 22 C 9.695877 8.630939 9.146947 8.916260 8.946168 23 H 9.547780 8.373951 8.725955 8.428888 8.467458 24 H 11.840560 10.747950 11.189331 10.905845 10.938931 25 H 12.453006 11.577981 12.286538 12.120019 12.138445 26 H 11.012571 10.366598 11.309128 11.276636 11.281251 27 H 8.517018 7.893104 8.889196 8.911620 8.913691 28 H 4.869151 4.585042 5.866138 6.134280 6.119486 29 H 2.501718 2.693870 4.140895 4.644242 4.615571 30 H 1.098428 2.118936 3.273840 3.785818 4.123046 31 H 1.091125 2.084560 2.542096 3.326357 3.289920 32 H 1.099766 2.126116 3.222067 4.121831 3.654096 6 7 8 9 10 6 H 0.000000 7 C 3.349609 0.000000 8 C 4.521628 1.416565 0.000000 9 C 5.758108 2.435182 1.386403 0.000000 10 C 6.111327 2.841126 2.433450 1.402678 0.000000 11 C 5.302275 2.443411 2.794437 2.412591 1.407999 12 C 3.920810 1.421853 2.427168 2.781316 2.426700 13 H 3.574769 2.176946 3.416981 3.864829 3.398953 14 H 5.953281 3.428548 3.878959 3.391497 2.149760 15 N 7.510856 4.242217 3.676526 2.384289 1.404309 16 N 8.052580 4.971901 4.687313 3.515254 2.256974 17 C 9.465573 6.341802 5.922510 4.642533 3.546159 18 C 10.255954 6.987046 6.300302 4.927623 4.153031 19 C 11.634949 8.375849 7.679656 6.301619 5.539349 20 C 12.264954 9.121205 8.595706 7.252717 6.296534 21 C 11.619459 8.643077 8.327415 7.066145 5.919318 22 C 10.232623 7.299722 7.071291 5.869576 4.641253 23 H 9.816784 7.103911 7.089393 6.019403 4.678530 24 H 12.279573 9.431663 9.223010 8.006128 6.793922 25 H 13.351763 10.202823 9.651935 8.298360 7.373775 26 H 12.312900 8.999723 8.169359 6.783403 6.204430 27 H 9.868894 6.535598 5.673744 4.287858 3.793860 28 H 6.667531 3.422342 2.151065 1.086206 2.140476 29 H 4.680355 2.175755 1.083181 2.132830 3.403559 30 H 3.329010 2.783101 2.815703 4.134010 5.144968 31 H 2.097803 3.348125 3.918348 5.303334 6.112924 32 H 3.285375 2.795032 2.858556 4.170547 5.162856 11 12 13 14 15 11 C 0.000000 12 C 1.382380 0.000000 13 H 2.127313 1.083662 0.000000 14 H 1.084608 2.147454 2.454633 0.000000 15 N 2.499483 3.744849 4.621713 2.748346 0.000000 16 N 2.761784 4.141117 4.801826 2.487561 1.265741 17 C 4.179165 5.557757 6.206347 3.836238 2.258910 18 C 5.108535 6.437380 7.219249 4.986743 2.748810 19 C 6.446000 7.793406 8.536470 6.228691 4.135188 20 C 6.973706 8.354378 8.965796 6.545210 4.932684 21 C 6.332019 7.704458 8.180658 5.726120 4.681867 22 C 4.955701 6.322156 6.786846 4.332356 3.511024 23 H 4.674213 5.975893 6.281015 3.864891 3.801507 24 H 7.052599 8.397743 8.767938 6.330540 5.631368 25 H 8.059678 9.440661 10.043526 7.615198 6.001022 26 H 7.240323 8.549214 9.358383 7.130575 4.816436 27 H 4.964963 6.198249 7.089117 5.076698 2.467591 28 H 3.390201 3.867353 4.950743 4.277460 2.553816 29 H 3.877393 3.419754 4.330750 4.961805 4.517108 30 H 5.122360 4.137788 4.635253 6.133198 6.419088 31 H 5.762452 4.523762 4.675203 6.667248 7.480645 32 H 5.121897 4.129749 4.611324 6.124553 6.439195 16 17 18 19 20 16 N 0.000000 17 C 1.417449 0.000000 18 C 2.503958 1.406337 0.000000 19 C 3.750770 2.418936 1.390193 0.000000 20 C 4.213580 2.799547 2.423288 1.400739 0.000000 21 C 3.680035 2.426032 2.801265 2.420089 1.396038 22 C 2.384403 1.401899 2.426709 2.788196 2.415134 23 H 2.544421 2.140088 3.399578 3.873840 3.409414 24 H 4.536964 3.409455 3.888030 3.406943 2.157512 25 H 5.300137 3.886369 3.405649 2.160209 1.086828 26 H 4.644018 3.404163 2.147487 1.087226 2.158195 27 H 2.747057 2.149119 1.084269 2.164383 3.414869 28 H 3.811824 4.679733 4.644791 5.953019 7.054907 29 H 5.621329 6.775252 6.993130 8.343185 9.356801 30 H 7.377697 8.643385 9.016049 10.383061 11.316773 31 H 8.306285 9.653654 10.180835 11.568012 12.406835 32 H 7.387944 8.656561 9.038451 10.405413 11.332264 21 22 23 24 25 21 C 0.000000 22 C 1.393844 0.000000 23 H 2.168639 1.085988 0.000000 24 H 1.086765 2.152811 2.502898 0.000000 25 H 2.157306 3.401122 4.312696 2.487961 0.000000 26 H 3.404142 3.875418 4.961055 4.304050 2.484780 27 H 3.885339 3.401408 4.279818 4.972082 4.313035 28 H 7.080387 6.019503 6.354125 8.088892 8.049345 29 H 9.198937 7.991569 8.082089 10.133676 10.388297 30 H 11.026982 9.747120 9.674952 11.892903 12.368772 31 H 11.983804 10.646697 10.436434 12.779744 13.480224 32 H 11.034937 9.752980 9.673842 11.896543 12.384892 26 27 28 29 30 26 H 0.000000 27 H 2.495619 0.000000 28 H 6.275469 3.820860 0.000000 29 H 8.724488 6.249524 2.460682 0.000000 30 H 10.820340 8.340980 4.631677 2.266402 0.000000 31 H 12.086546 9.591116 5.959890 3.579712 1.769871 32 H 10.848081 8.370342 4.678993 2.338231 1.777782 31 32 31 H 0.000000 32 H 1.773184 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.490994 -1.038028 0.018359 2 7 0 4.636191 0.136088 -0.024413 3 6 0 5.233569 1.460169 0.022615 4 1 0 4.933081 2.070505 -0.839664 5 1 0 4.958465 2.005578 0.936905 6 1 0 6.320196 1.363619 0.001184 7 6 0 3.264454 -0.008269 -0.014446 8 6 0 2.658024 -1.288455 -0.009494 9 6 0 1.277517 -1.416153 -0.006868 10 6 0 0.437616 -0.292734 -0.006637 11 6 0 1.031545 0.983866 -0.007793 12 6 0 2.406631 1.125658 -0.010482 13 1 0 2.827319 2.124329 -0.008988 14 1 0 0.387351 1.856438 -0.005234 15 7 0 -0.943230 -0.548339 -0.003106 16 7 0 -1.683569 0.478305 -0.003619 17 6 0 -3.073842 0.202100 0.000091 18 6 0 -3.638998 -1.085674 0.004906 19 6 0 -5.021408 -1.232533 0.008290 20 6 0 -5.856184 -0.107715 0.006945 21 6 0 -5.297679 1.171727 0.002184 22 6 0 -3.912356 1.325582 -0.001204 23 1 0 -3.450989 2.308687 -0.004927 24 1 0 -5.940282 2.048150 0.001116 25 1 0 -6.935890 -0.231903 0.009624 26 1 0 -5.457022 -2.228669 0.012028 27 1 0 -2.977602 -1.944856 0.005883 28 1 0 0.816103 -2.399479 -0.003528 29 1 0 3.267331 -2.184010 -0.006979 30 1 0 5.316255 -1.695870 -0.843763 31 1 0 6.535372 -0.723102 -0.007150 32 1 0 5.335278 -1.629035 0.932660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0606492 0.1572511 0.1463741 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.1003195589 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000012 0.000002 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -706.732507445 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0097 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 0.000007615 0.000014069 -0.000019129 2 7 0.000013091 -0.000039698 -0.000001750 3 6 0.000008979 0.000015928 -0.000006024 4 1 0.000000514 -0.000011764 -0.000000622 5 1 -0.000006470 0.000006262 -0.000014073 6 1 0.000000716 0.000000833 0.000001338 7 6 -0.000031392 0.000012963 0.000009495 8 6 0.000009875 -0.000000766 0.000000718 9 6 -0.000005241 -0.000005322 0.000007359 10 6 -0.000002052 0.000000851 -0.000008314 11 6 0.000009806 -0.000002249 0.000002046 12 6 -0.000006764 -0.000001196 0.000003350 13 1 -0.000000721 0.000006142 0.000000257 14 1 -0.000001842 -0.000000021 -0.000000618 15 7 -0.000006957 0.000001069 0.000004691 16 7 -0.000001117 0.000000126 0.000004781 17 6 0.000005622 -0.000001263 -0.000006846 18 6 -0.000000050 0.000001001 0.000000619 19 6 0.000000055 -0.000000046 -0.000000872 20 6 0.000000174 -0.000000076 -0.000000057 21 6 0.000001037 0.000000053 -0.000000113 22 6 0.000000283 -0.000000220 0.000000741 23 1 0.000000266 -0.000000051 0.000000033 24 1 0.000000445 -0.000000172 -0.000000006 25 1 0.000000194 0.000000101 0.000000031 26 1 0.000000099 0.000000314 0.000000167 27 1 -0.000000021 0.000000159 -0.000000833 28 1 -0.000000040 0.000000466 0.000000059 29 1 -0.000001562 0.000002842 0.000001081 30 1 0.000008318 -0.000012004 0.000000992 31 1 -0.000015482 -0.000006718 0.000004552 32 1 0.000012622 0.000018385 0.000016946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039698 RMS 0.000008161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033352 RMS 0.000005877 Search for a local minimum. Step number 24 out of a maximum of 165 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 14 15 16 17 18 19 20 21 22 23 24 DE= -3.51D-07 DEPred=-3.02D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.01D-02 DXMaxT set to 9.62D-01 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 1 1 0 Eigenvalues --- 0.00015 0.00212 0.00449 0.01176 0.01466 Eigenvalues --- 0.01622 0.01714 0.01939 0.01972 0.02013 Eigenvalues --- 0.02033 0.02046 0.02100 0.02111 0.02113 Eigenvalues --- 0.02116 0.02131 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02182 0.02199 0.02943 0.07036 Eigenvalues --- 0.07279 0.07312 0.07599 0.08181 0.15592 Eigenvalues --- 0.15933 0.15971 0.15986 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16015 Eigenvalues --- 0.16091 0.16133 0.16589 0.16958 0.21997 Eigenvalues --- 0.22000 0.22008 0.23068 0.23505 0.24234 Eigenvalues --- 0.24825 0.24999 0.25001 0.26777 0.28218 Eigenvalues --- 0.31129 0.31740 0.32044 0.32361 0.33102 Eigenvalues --- 0.33869 0.35128 0.35136 0.35181 0.35185 Eigenvalues --- 0.35241 0.35278 0.35339 0.35504 0.35893 Eigenvalues --- 0.36815 0.37268 0.39614 0.40050 0.41437 Eigenvalues --- 0.41951 0.42384 0.43170 0.43928 0.44476 Eigenvalues --- 0.45284 0.45389 0.46230 0.46296 0.46737 Eigenvalues --- 0.47076 0.48444 0.52426 0.53035 0.84130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.60413893D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81813 -1.14283 0.19742 0.26045 -0.13317 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049994 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74568 -0.00000 0.00007 -0.00012 -0.00005 2.74563 R2 2.07573 -0.00001 0.00005 -0.00011 -0.00007 2.07566 R3 2.06193 -0.00002 0.00006 -0.00017 -0.00012 2.06181 R4 2.07826 -0.00003 0.00000 -0.00017 -0.00017 2.07809 R5 2.74646 -0.00000 0.00002 -0.00009 -0.00007 2.74639 R6 2.60659 0.00003 -0.00001 0.00004 0.00003 2.60662 R7 2.07554 -0.00001 -0.00001 -0.00005 -0.00005 2.07549 R8 2.07791 -0.00001 -0.00001 -0.00005 -0.00007 2.07784 R9 2.06191 -0.00000 0.00004 -0.00007 -0.00003 2.06189 R10 2.67692 -0.00000 -0.00006 0.00005 -0.00001 2.67691 R11 2.68691 0.00000 0.00000 0.00001 0.00001 2.68692 R12 2.61992 0.00001 0.00002 -0.00000 0.00002 2.61994 R13 2.04691 -0.00000 0.00002 -0.00003 -0.00001 2.04691 R14 2.65068 -0.00001 -0.00001 -0.00001 -0.00001 2.65066 R15 2.05263 -0.00000 0.00000 -0.00000 -0.00000 2.05263 R16 2.66073 0.00000 0.00005 -0.00002 0.00003 2.66076 R17 2.65376 0.00000 -0.00007 0.00007 0.00000 2.65376 R18 2.61232 -0.00000 -0.00002 0.00000 -0.00002 2.61230 R19 2.04961 -0.00000 0.00001 -0.00001 -0.00000 2.04961 R20 2.04782 -0.00000 0.00002 -0.00001 0.00001 2.04783 R21 2.39190 -0.00000 0.00001 -0.00001 0.00000 2.39191 R22 2.67859 -0.00001 0.00000 -0.00005 -0.00005 2.67854 R23 2.65759 -0.00000 0.00001 -0.00001 0.00000 2.65759 R24 2.64920 -0.00000 0.00001 -0.00001 -0.00000 2.64920 R25 2.62708 -0.00000 -0.00000 -0.00000 -0.00000 2.62708 R26 2.04897 0.00000 -0.00001 0.00001 0.00001 2.04898 R27 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R28 2.05456 -0.00000 -0.00000 0.00000 0.00000 2.05456 R29 2.63813 0.00000 -0.00000 0.00001 0.00000 2.63813 R30 2.05381 -0.00000 0.00000 -0.00000 -0.00000 2.05381 R31 2.63398 -0.00000 -0.00000 -0.00000 -0.00000 2.63398 R32 2.05369 -0.00000 -0.00000 -0.00000 -0.00000 2.05369 R33 2.05222 0.00000 -0.00000 0.00000 0.00000 2.05222 A1 1.94686 0.00001 0.00018 -0.00003 0.00015 1.94702 A2 1.90625 0.00000 0.00009 -0.00007 0.00002 1.90627 A3 1.95566 -0.00002 -0.00015 -0.00008 -0.00023 1.95543 A4 1.88260 -0.00000 0.00009 0.00001 0.00010 1.88270 A5 1.88404 0.00000 -0.00004 0.00006 0.00002 1.88406 A6 1.88606 0.00000 -0.00019 0.00013 -0.00006 1.88600 A7 2.08683 -0.00003 0.00016 -0.00029 -0.00012 2.08672 A8 2.09473 0.00001 -0.00017 0.00026 0.00010 2.09483 A9 2.09888 0.00002 0.00009 0.00006 0.00016 2.09904 A10 1.94809 0.00001 0.00033 -0.00023 0.00010 1.94819 A11 1.95623 -0.00001 -0.00022 0.00008 -0.00014 1.95609 A12 1.90507 0.00000 0.00007 -0.00005 0.00003 1.90510 A13 1.88463 0.00000 -0.00006 0.00005 -0.00001 1.88462 A14 1.88201 -0.00000 -0.00006 0.00010 0.00005 1.88206 A15 1.88534 0.00000 -0.00008 0.00006 -0.00002 1.88532 A16 2.11805 -0.00000 -0.00012 0.00014 0.00002 2.11807 A17 2.11360 0.00000 0.00003 -0.00005 -0.00002 2.11359 A18 2.05153 -0.00000 0.00009 -0.00009 -0.00000 2.05153 A19 2.10543 0.00000 -0.00004 0.00004 -0.00000 2.10543 A20 2.10178 0.00000 -0.00000 0.00001 0.00001 2.10179 A21 2.07598 -0.00000 0.00004 -0.00005 -0.00001 2.07597 A22 2.12054 -0.00000 -0.00001 0.00002 0.00000 2.12054 A23 2.10177 0.00000 -0.00001 0.00001 -0.00001 2.10177 A24 2.06087 0.00000 0.00002 -0.00002 0.00000 2.06087 A25 2.06415 0.00000 0.00003 -0.00004 -0.00001 2.06415 A26 2.02974 -0.00000 0.00001 -0.00001 0.00000 2.02974 A27 2.18929 0.00000 -0.00004 0.00005 0.00001 2.18930 A28 2.10901 -0.00000 -0.00002 0.00002 -0.00000 2.10900 A29 2.07018 -0.00000 -0.00001 -0.00001 -0.00002 2.07016 A30 2.10400 0.00000 0.00003 -0.00001 0.00002 2.10402 A31 2.11570 0.00000 -0.00004 0.00005 0.00001 2.11571 A32 2.09525 -0.00000 -0.00000 -0.00002 -0.00002 2.09524 A33 2.07223 -0.00000 0.00004 -0.00003 0.00001 2.07224 A34 2.01252 0.00000 -0.00015 0.00021 0.00006 2.01258 A35 1.99944 -0.00001 0.00012 -0.00023 -0.00011 1.99933 A36 2.18047 -0.00000 0.00003 -0.00005 -0.00002 2.18045 A37 2.01584 0.00000 -0.00001 0.00002 0.00001 2.01585 A38 2.08688 0.00000 -0.00002 0.00003 0.00001 2.08688 A39 2.09019 -0.00000 0.00001 -0.00001 0.00000 2.09019 A40 2.07199 0.00000 -0.00001 0.00001 -0.00000 2.07199 A41 2.12101 0.00000 0.00000 -0.00000 0.00000 2.12101 A42 2.10341 -0.00000 0.00001 -0.00001 -0.00000 2.10340 A43 2.08888 0.00000 -0.00000 0.00000 0.00000 2.08889 A44 2.09089 0.00000 -0.00000 0.00001 0.00000 2.09090 A45 2.09155 0.00000 -0.00001 0.00001 0.00000 2.09155 A46 2.09473 -0.00000 0.00000 -0.00001 -0.00000 2.09473 A47 2.09691 -0.00000 0.00000 -0.00000 0.00000 2.09691 A48 2.09300 -0.00000 -0.00000 0.00000 0.00000 2.09300 A49 2.09733 0.00000 -0.00000 0.00000 0.00000 2.09733 A50 2.09285 -0.00000 0.00000 -0.00001 -0.00000 2.09285 A51 2.10135 -0.00000 0.00001 -0.00002 -0.00001 2.10134 A52 2.06165 0.00000 -0.00001 0.00001 0.00000 2.06165 A53 2.12019 0.00000 -0.00000 0.00001 0.00000 2.12020 D1 -2.16838 -0.00000 0.00126 0.00033 0.00159 -2.16679 D2 1.05253 -0.00000 -0.00036 -0.00020 -0.00056 1.05197 D3 -0.08900 0.00001 0.00155 0.00028 0.00182 -0.08717 D4 3.13192 0.00000 -0.00008 -0.00025 -0.00033 3.13159 D5 2.00021 -0.00000 0.00128 0.00033 0.00162 2.00183 D6 -1.06206 -0.00000 -0.00034 -0.00019 -0.00054 -1.06260 D7 2.16297 0.00001 -0.00059 0.00017 -0.00042 2.16255 D8 -2.00358 0.00000 -0.00058 0.00012 -0.00047 -2.00405 D9 0.08430 -0.00000 -0.00077 0.00022 -0.00055 0.08375 D10 -1.05814 0.00001 0.00103 0.00071 0.00174 -1.05640 D11 1.05850 0.00001 0.00104 0.00066 0.00169 1.06019 D12 -3.13680 0.00000 0.00085 0.00075 0.00160 -3.13520 D13 -0.03849 0.00001 0.00117 0.00008 0.00126 -0.03724 D14 3.10451 0.00000 0.00046 0.00076 0.00122 3.10573 D15 -3.10021 0.00000 -0.00046 -0.00044 -0.00090 -3.10111 D16 0.04279 0.00000 -0.00118 0.00024 -0.00094 0.04185 D17 -3.13539 -0.00000 -0.00076 0.00046 -0.00030 -3.13570 D18 0.00697 -0.00000 -0.00077 0.00039 -0.00038 0.00659 D19 0.00484 -0.00000 -0.00007 -0.00019 -0.00027 0.00457 D20 -3.13599 -0.00000 -0.00008 -0.00027 -0.00034 -3.13633 D21 3.13542 0.00000 0.00076 -0.00045 0.00031 3.13573 D22 -0.00674 0.00000 0.00079 -0.00040 0.00039 -0.00635 D23 -0.00481 0.00000 0.00007 0.00020 0.00027 -0.00454 D24 3.13622 0.00000 0.00010 0.00025 0.00035 3.13657 D25 -0.00198 0.00000 0.00001 0.00008 0.00009 -0.00188 D26 3.14111 0.00000 0.00003 -0.00001 0.00003 3.14113 D27 3.13886 0.00000 0.00002 0.00015 0.00017 3.13903 D28 -0.00125 -0.00000 0.00004 0.00006 0.00010 -0.00115 D29 -0.00110 -0.00000 0.00005 0.00003 0.00008 -0.00101 D30 -3.14099 -0.00000 0.00006 -0.00005 0.00001 -3.14098 D31 3.13904 0.00000 0.00003 0.00012 0.00015 3.13919 D32 -0.00085 0.00000 0.00004 0.00004 0.00007 -0.00078 D33 0.00115 -0.00000 -0.00006 -0.00002 -0.00008 0.00106 D34 -3.13909 -0.00000 -0.00009 -0.00007 -0.00016 -3.13924 D35 3.14087 0.00000 -0.00006 0.00007 0.00000 3.14087 D36 0.00063 -0.00000 -0.00009 0.00002 -0.00007 0.00057 D37 -3.14101 -0.00000 -0.00037 0.00023 -0.00014 -3.14116 D38 0.00242 -0.00000 -0.00037 0.00014 -0.00023 0.00219 D39 0.00188 -0.00000 -0.00000 -0.00010 -0.00010 0.00178 D40 -3.13916 -0.00000 -0.00004 -0.00014 -0.00018 -3.13934 D41 -3.14110 0.00000 0.00003 -0.00005 -0.00002 -3.14113 D42 0.00105 -0.00000 -0.00001 -0.00010 -0.00011 0.00094 D43 -3.14150 0.00000 0.00012 -0.00025 -0.00013 3.14155 D44 0.00071 -0.00000 -0.00015 -0.00001 -0.00016 0.00055 D45 -3.14096 -0.00000 -0.00013 -0.00001 -0.00014 -3.14110 D46 3.14155 0.00000 0.00001 -0.00001 0.00001 3.14155 D47 -0.00005 0.00000 0.00001 -0.00000 0.00001 -0.00004 D48 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 D49 -3.14156 -0.00000 -0.00001 0.00000 -0.00001 -3.14157 D50 -3.14157 -0.00000 -0.00001 0.00001 0.00000 -3.14157 D51 0.00005 -0.00000 -0.00001 0.00001 -0.00000 0.00005 D52 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 D53 3.14157 0.00000 0.00001 0.00000 0.00001 3.14159 D54 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 D55 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D56 3.14159 0.00000 0.00000 -0.00001 -0.00000 3.14159 D57 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 D58 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D59 -3.14158 -0.00000 -0.00001 0.00000 -0.00000 -3.14158 D60 3.14156 0.00000 0.00001 -0.00000 0.00001 3.14157 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D62 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 D63 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D64 3.14157 0.00000 0.00000 0.00000 0.00001 3.14157 D65 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00002 D66 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 D67 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14159 D68 -3.14156 -0.00000 -0.00000 -0.00000 -0.00001 -3.14157 D69 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002529 0.001800 NO RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-2.935104D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090514 0.013289 0.001661 2 7 0 0.010398 0.002776 1.451040 3 6 0 1.320973 0.027185 2.078701 4 1 0 1.420760 0.870968 2.774645 5 1 0 1.530134 -0.898021 2.634801 6 1 0 2.085136 0.137719 1.307764 7 6 0 -1.127080 -0.122133 2.221225 8 6 0 -2.412513 -0.197238 1.630748 9 6 0 -3.546442 -0.315646 2.419620 10 6 0 -3.463617 -0.367268 3.818890 11 6 0 -2.189736 -0.296811 4.414512 12 6 0 -1.050892 -0.178561 3.639919 13 1 0 -0.087666 -0.129284 4.133985 14 1 0 -2.119033 -0.338457 5.496009 15 7 0 -4.680033 -0.488643 4.510039 16 7 0 -4.583721 -0.533024 5.771331 17 6 0 -5.820668 -0.655510 6.452544 18 6 0 -7.079458 -0.726794 5.829527 19 6 0 -8.227261 -0.846301 6.604703 20 6 0 -8.139972 -0.896298 8.001826 21 6 0 -6.891603 -0.825737 8.622733 22 6 0 -5.737082 -0.705871 7.851042 23 1 0 -4.753302 -0.648929 8.307448 24 1 0 -6.817627 -0.864025 9.706301 25 1 0 -9.042542 -0.989817 8.600002 26 1 0 -9.199794 -0.901324 6.121781 27 1 0 -7.128025 -0.686599 4.747088 28 1 0 -4.530485 -0.372537 1.963258 29 1 0 -2.524267 -0.163583 0.553877 30 1 0 -0.709772 0.847971 -0.353714 31 1 0 0.906072 0.129584 -0.426955 32 1 0 -0.522752 -0.919513 -0.388644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452926 0.000000 3 C 2.511292 1.453328 0.000000 4 H 3.272461 2.120096 1.098300 0.000000 5 H 3.223416 2.126575 1.099546 1.777875 0.000000 6 H 2.540637 2.084052 1.091103 1.769403 1.772516 7 C 2.453421 1.379364 2.456740 2.789984 2.798899 8 C 2.844279 2.437786 3.766955 4.140477 4.128399 9 C 4.230622 3.700089 4.891369 5.119297 5.114400 10 C 5.108218 4.220478 5.106482 5.145952 5.159585 11 C 4.896545 3.703041 4.229192 4.133831 4.167285 12 C 3.767765 2.439347 2.847012 2.821219 2.861744 13 H 4.134783 2.687982 2.496585 2.263550 2.335763 14 H 5.867408 4.583960 4.862646 4.625870 4.670765 15 N 6.452990 5.621308 6.495348 6.486895 6.500021 16 N 7.333243 6.329133 6.986756 6.856027 6.881153 17 C 8.654238 7.710364 8.402357 8.264100 8.286631 18 C 9.130010 8.364777 9.230624 9.172724 9.184807 19 C 10.514072 9.753984 10.602662 10.521534 10.534209 20 C 11.385243 10.495221 11.200255 11.038761 11.059652 21 C 11.012795 9.987855 10.535570 10.304093 10.333742 22 C 9.696066 8.631091 9.147318 8.915769 8.947543 23 H 9.548100 8.374240 8.726467 8.428585 8.468916 24 H 11.840767 10.748144 11.189788 10.905461 10.940402 25 H 12.452971 11.577937 12.286745 12.119324 12.139750 26 H 11.012328 10.366334 11.309075 11.275661 11.282305 27 H 8.516776 7.892798 8.889057 8.910571 8.914604 28 H 4.869298 4.585068 5.866232 6.133676 6.120311 29 H 2.501875 2.693901 4.140936 4.643850 4.616038 30 H 1.098392 2.118994 3.273264 3.785013 4.122728 31 H 1.091064 2.084509 2.541838 3.326378 3.289342 32 H 1.099676 2.125866 3.222321 4.121827 3.654589 6 7 8 9 10 6 H 0.000000 7 C 3.349666 0.000000 8 C 4.521654 1.416560 0.000000 9 C 5.758162 2.435184 1.386411 0.000000 10 C 6.111418 2.841132 2.433454 1.402670 0.000000 11 C 5.302380 2.443411 2.794439 2.412592 1.408014 12 C 3.920925 1.421858 2.427165 2.781311 2.426702 13 H 3.574896 2.176943 3.416976 3.864830 3.398965 14 H 5.953417 3.428553 3.878958 3.391487 2.149759 15 N 7.510952 4.242225 3.676531 2.384283 1.404309 16 N 8.052762 4.971966 4.687358 3.515276 2.257018 17 C 9.465712 6.341791 5.922436 4.642422 3.546110 18 C 10.255901 6.986864 6.300044 4.927343 4.152857 19 C 11.634921 8.375671 7.679375 6.301315 5.539181 20 C 12.265092 9.121147 8.595528 7.252496 6.296437 21 C 11.619762 8.643153 8.327372 7.066039 5.919306 22 C 10.232947 7.299842 7.071317 5.869542 4.641286 23 H 9.817261 7.104161 7.089544 6.019477 4.678650 24 H 12.279988 9.431813 9.223025 8.006066 6.793950 25 H 13.351902 10.202755 9.651734 8.298116 7.373669 26 H 12.312758 8.999455 8.168985 6.783023 6.204212 27 H 9.868676 6.535284 5.673368 4.287475 3.793600 28 H 6.667569 3.422341 2.151070 1.086206 2.140469 29 H 4.680355 2.175753 1.083177 2.132830 3.403554 30 H 3.328133 2.783085 2.816004 4.134258 5.145007 31 H 2.097500 3.348123 3.918413 5.303405 6.112958 32 H 3.285821 2.795076 2.858465 4.170577 5.163043 11 12 13 14 15 11 C 0.000000 12 C 1.382369 0.000000 13 H 2.127313 1.083667 0.000000 14 H 1.084605 2.147455 2.454652 0.000000 15 N 2.499500 3.744853 4.621730 2.748347 0.000000 16 N 2.761868 4.141188 4.801918 2.487638 1.265742 17 C 4.179222 5.557796 6.206443 3.836349 2.258809 18 C 5.108477 6.437278 7.219213 4.986768 2.748638 19 C 6.445974 7.793336 8.536484 6.228768 4.135017 20 C 6.973773 8.354426 8.965943 6.545380 4.932539 21 C 6.332175 7.704621 8.180921 5.726366 4.681766 22 C 4.955878 6.322340 6.787110 4.332603 3.510960 23 H 4.674484 5.976195 6.281400 3.865223 3.801497 24 H 7.052810 8.397981 8.768291 6.330842 5.631284 25 H 8.059747 9.440711 10.043686 7.615380 6.000872 26 H 7.240243 8.549072 9.358326 7.130609 4.816250 27 H 4.964799 6.198021 7.088945 5.076621 2.467396 28 H 3.390205 3.867349 4.950744 4.277452 2.553809 29 H 3.877391 3.419753 4.330747 4.961800 4.517101 30 H 5.122187 4.137540 4.634812 6.132935 6.419159 31 H 5.762434 4.523729 4.675115 6.667220 7.480687 32 H 5.122198 4.130044 4.611717 6.124940 6.439389 16 17 18 19 20 16 N 0.000000 17 C 1.417424 0.000000 18 C 2.503925 1.406338 0.000000 19 C 3.750738 2.418935 1.390191 0.000000 20 C 4.213550 2.799540 2.423284 1.400740 0.000000 21 C 3.680014 2.426026 2.801264 2.420093 1.396040 22 C 2.384390 1.401899 2.426713 2.788203 2.415135 23 H 2.544422 2.140089 3.399582 3.873846 3.409417 24 H 4.536947 3.409449 3.888029 3.406948 2.157515 25 H 5.300107 3.886362 3.405644 2.160208 1.086827 26 H 4.643985 3.404163 2.147486 1.087227 2.158197 27 H 2.747024 2.149122 1.084272 2.164384 3.414869 28 H 3.811825 4.679565 4.644437 5.952614 7.054575 29 H 5.621357 6.775140 6.992815 8.342826 9.356546 30 H 7.377723 8.643313 9.015834 10.382811 11.316598 31 H 8.306360 9.653647 10.180651 11.567815 12.406760 32 H 7.388243 8.656758 9.038429 10.405370 11.332368 21 22 23 24 25 21 C 0.000000 22 C 1.393842 0.000000 23 H 2.168640 1.085989 0.000000 24 H 1.086765 2.152807 2.502897 0.000000 25 H 2.157308 3.401123 4.312699 2.487965 0.000000 26 H 3.404147 3.875425 4.961062 4.304055 2.484781 27 H 3.885341 3.401414 4.279823 4.972083 4.313034 28 H 7.080175 6.019384 6.354116 8.088714 8.048979 29 H 9.198832 7.991550 8.082204 10.133628 10.388007 30 H 11.026919 9.747117 9.675049 11.892886 12.368571 31 H 11.983874 10.646817 10.436685 12.779893 13.480131 32 H 11.035216 9.753323 9.674337 11.896910 12.384972 26 27 28 29 30 26 H 0.000000 27 H 2.495620 0.000000 28 H 6.274981 3.820413 0.000000 29 H 8.724018 6.249092 2.460676 0.000000 30 H 10.820007 8.340687 4.632046 2.267015 0.000000 31 H 12.086243 9.590808 5.959983 3.579833 1.769858 32 H 10.847905 8.370163 4.678948 2.337914 1.777695 31 32 31 H 0.000000 32 H 1.773023 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.491021 -1.038112 0.017905 2 7 0 4.636186 0.135991 -0.023724 3 6 0 5.233800 1.459968 0.022118 4 1 0 4.932424 2.070112 -0.839950 5 1 0 4.959768 2.005616 0.936545 6 1 0 6.320376 1.363278 -0.000449 7 6 0 3.264423 -0.008301 -0.014127 8 6 0 2.657908 -1.288441 -0.009137 9 6 0 1.277384 -1.416045 -0.006525 10 6 0 0.437559 -0.292579 -0.006458 11 6 0 1.031584 0.983993 -0.007872 12 6 0 2.406670 1.125685 -0.010553 13 1 0 2.827439 2.124327 -0.009432 14 1 0 0.387435 1.856595 -0.005589 15 7 0 -0.943304 -0.548095 -0.002916 16 7 0 -1.683637 0.478554 -0.003412 17 6 0 -3.073857 0.202206 0.000141 18 6 0 -3.638856 -1.085638 0.004609 19 6 0 -5.021246 -1.232667 0.007863 20 6 0 -5.856156 -0.107947 0.006726 21 6 0 -5.297804 1.171566 0.002303 22 6 0 -3.912502 1.325591 -0.000959 23 1 0 -3.451250 2.308752 -0.004426 24 1 0 -5.940512 2.047912 0.001395 25 1 0 -6.935846 -0.232267 0.009299 26 1 0 -5.456739 -2.228857 0.011329 27 1 0 -2.977352 -1.944741 0.005430 28 1 0 0.815908 -2.399341 -0.003131 29 1 0 3.267145 -2.184040 -0.006652 30 1 0 5.316162 -1.695396 -0.844573 31 1 0 6.535333 -0.723167 -0.007442 32 1 0 5.335419 -1.629612 0.931800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0607436 0.1572498 0.1463733 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.1014161729 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000004 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -706.732507463 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0097 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 -0.000018186 -0.000006067 0.000010374 2 7 -0.000003127 0.000011921 -0.000001072 3 6 -0.000001438 -0.000002772 0.000014019 4 1 0.000005002 0.000009088 0.000003142 5 1 0.000004788 -0.000008230 0.000007834 6 1 0.000005880 0.000002159 -0.000003097 7 6 -0.000004396 0.000010847 0.000002140 8 6 0.000006819 -0.000000771 0.000000780 9 6 -0.000001724 0.000000818 0.000000248 10 6 0.000002858 -0.000005513 0.000005615 11 6 -0.000005611 0.000000965 0.000001343 12 6 0.000004829 -0.000005365 0.000000704 13 1 -0.000001214 -0.000005671 -0.000000630 14 1 0.000000491 0.000000065 0.000001789 15 7 0.000009152 0.000006314 -0.000011524 16 7 0.000004004 0.000005164 -0.000014510 17 6 -0.000004370 -0.000006304 0.000012385 18 6 -0.000003705 0.000000280 -0.000000353 19 6 0.000001053 0.000000126 0.000000918 20 6 0.000000846 -0.000000159 0.000001323 21 6 -0.000001667 0.000000147 0.000000809 22 6 -0.000001328 -0.000000486 -0.000000237 23 1 0.000000015 -0.000000187 0.000000117 24 1 -0.000000170 -0.000000163 0.000000241 25 1 0.000000142 0.000000096 0.000000535 26 1 0.000000119 0.000000270 0.000000390 27 1 0.000000200 0.000000115 0.000002773 28 1 0.000000117 -0.000000023 -0.000000284 29 1 0.000000819 -0.000003826 -0.000003857 30 1 -0.000007160 0.000014339 -0.000005986 31 1 0.000017954 0.000001097 -0.000010847 32 1 -0.000010995 -0.000018274 -0.000015085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018274 RMS 0.000006242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037668 RMS 0.000006730 Search for a local minimum. Step number 25 out of a maximum of 165 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 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.77D-08 DEPred=-2.94D-08 R= 6.05D-01 Trust test= 6.05D-01 RLast= 4.95D-03 DXMaxT set to 9.62D-01 ITU= 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 1 1 0 Eigenvalues --- 0.00014 0.00172 0.00505 0.01240 0.01465 Eigenvalues --- 0.01636 0.01750 0.01939 0.01971 0.02015 Eigenvalues --- 0.02032 0.02046 0.02100 0.02112 0.02116 Eigenvalues --- 0.02120 0.02134 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02181 0.02199 0.02934 0.07019 Eigenvalues --- 0.07274 0.07558 0.07603 0.08161 0.15595 Eigenvalues --- 0.15930 0.15972 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16020 Eigenvalues --- 0.16092 0.16132 0.16671 0.16995 0.21997 Eigenvalues --- 0.22001 0.22008 0.23081 0.23506 0.24218 Eigenvalues --- 0.24806 0.24999 0.25001 0.27688 0.30398 Eigenvalues --- 0.31473 0.31904 0.32257 0.32497 0.33281 Eigenvalues --- 0.34138 0.35132 0.35181 0.35185 0.35241 Eigenvalues --- 0.35278 0.35304 0.35338 0.35525 0.35904 Eigenvalues --- 0.36909 0.37124 0.39570 0.39896 0.41430 Eigenvalues --- 0.41951 0.42203 0.43231 0.44026 0.44789 Eigenvalues --- 0.45287 0.45393 0.46255 0.46318 0.47033 Eigenvalues --- 0.47220 0.48441 0.52851 0.53200 0.84097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.66034594D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69809 0.81244 -0.90015 0.26147 0.41523 RFO-DIIS coefs: -0.28708 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039540 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74563 0.00002 0.00007 -0.00004 0.00004 2.74567 R2 2.07566 0.00002 0.00010 -0.00005 0.00005 2.07572 R3 2.06181 0.00002 0.00012 -0.00006 0.00005 2.06187 R4 2.07809 0.00003 0.00011 -0.00005 0.00005 2.07814 R5 2.74639 0.00002 0.00006 -0.00003 0.00004 2.74643 R6 2.60662 -0.00001 -0.00001 0.00001 -0.00000 2.60662 R7 2.07549 0.00001 0.00004 -0.00001 0.00003 2.07551 R8 2.07784 0.00001 0.00006 -0.00003 0.00004 2.07788 R9 2.06189 0.00001 0.00004 -0.00002 0.00002 2.06191 R10 2.67691 -0.00001 -0.00002 0.00001 -0.00001 2.67690 R11 2.68692 0.00000 0.00000 0.00000 0.00000 2.68692 R12 2.61994 -0.00000 0.00000 -0.00000 -0.00000 2.61994 R13 2.04691 0.00000 0.00001 -0.00001 0.00001 2.04691 R14 2.65066 -0.00000 -0.00000 -0.00000 -0.00000 2.65066 R15 2.05263 -0.00000 -0.00000 0.00000 -0.00000 2.05263 R16 2.66076 -0.00000 -0.00000 -0.00000 -0.00001 2.66075 R17 2.65376 -0.00001 -0.00004 0.00003 -0.00000 2.65376 R18 2.61230 0.00000 0.00000 0.00000 0.00001 2.61230 R19 2.04961 0.00000 0.00001 -0.00000 0.00000 2.04961 R20 2.04783 -0.00000 -0.00000 -0.00000 -0.00000 2.04783 R21 2.39191 0.00000 -0.00002 0.00002 -0.00000 2.39191 R22 2.67854 0.00002 0.00000 0.00002 0.00003 2.67857 R23 2.65759 0.00000 0.00000 0.00000 0.00000 2.65760 R24 2.64920 0.00000 -0.00000 0.00000 0.00000 2.64921 R25 2.62708 0.00000 -0.00000 0.00000 0.00000 2.62708 R26 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04897 R27 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R28 2.05456 -0.00000 -0.00000 -0.00000 -0.00000 2.05456 R29 2.63813 -0.00000 -0.00000 -0.00000 -0.00000 2.63813 R30 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R31 2.63398 0.00000 0.00000 0.00000 0.00000 2.63398 R32 2.05369 0.00000 -0.00000 0.00000 0.00000 2.05369 R33 2.05222 -0.00000 -0.00000 0.00000 -0.00000 2.05222 A1 1.94702 -0.00000 0.00002 -0.00000 0.00001 1.94703 A2 1.90627 0.00000 0.00000 0.00001 0.00001 1.90628 A3 1.95543 0.00001 0.00002 -0.00002 0.00001 1.95544 A4 1.88270 -0.00000 -0.00002 0.00000 -0.00002 1.88268 A5 1.88406 -0.00000 -0.00001 0.00001 -0.00001 1.88405 A6 1.88600 -0.00000 -0.00001 0.00000 -0.00001 1.88598 A7 2.08672 0.00003 0.00018 -0.00006 0.00011 2.08682 A8 2.09483 -0.00002 -0.00011 0.00006 -0.00006 2.09477 A9 2.09904 -0.00001 -0.00005 0.00001 -0.00005 2.09898 A10 1.94819 0.00000 0.00004 -0.00008 -0.00004 1.94815 A11 1.95609 0.00001 0.00002 0.00003 0.00005 1.95614 A12 1.90510 0.00000 0.00001 -0.00000 0.00001 1.90511 A13 1.88462 -0.00000 -0.00003 0.00003 0.00000 1.88462 A14 1.88206 -0.00000 -0.00003 0.00000 -0.00003 1.88203 A15 1.88532 -0.00000 -0.00001 0.00002 0.00000 1.88533 A16 2.11807 -0.00001 -0.00007 0.00004 -0.00003 2.11804 A17 2.11359 0.00001 0.00001 -0.00000 0.00001 2.11360 A18 2.05153 0.00000 0.00005 -0.00003 0.00002 2.05155 A19 2.10543 -0.00000 -0.00002 0.00002 -0.00001 2.10542 A20 2.10179 -0.00000 -0.00001 0.00000 -0.00000 2.10178 A21 2.07597 0.00000 0.00003 -0.00002 0.00001 2.07598 A22 2.12054 -0.00000 -0.00002 0.00001 -0.00001 2.12054 A23 2.10177 0.00000 0.00001 -0.00000 0.00001 2.10177 A24 2.06087 0.00000 0.00001 -0.00001 0.00000 2.06087 A25 2.06415 0.00000 0.00004 -0.00002 0.00002 2.06416 A26 2.02974 0.00000 0.00000 -0.00000 -0.00000 2.02974 A27 2.18930 -0.00000 -0.00004 0.00002 -0.00001 2.18928 A28 2.10900 -0.00000 -0.00002 0.00001 -0.00001 2.10900 A29 2.07016 0.00000 -0.00000 0.00000 0.00000 2.07016 A30 2.10402 0.00000 0.00002 -0.00001 0.00001 2.10403 A31 2.11571 -0.00000 -0.00003 0.00002 -0.00001 2.11569 A32 2.09524 0.00000 0.00000 -0.00000 0.00000 2.09524 A33 2.07224 0.00000 0.00003 -0.00002 0.00001 2.07225 A34 2.01258 -0.00002 -0.00018 0.00012 -0.00006 2.01252 A35 1.99933 0.00004 0.00002 0.00007 0.00009 1.99942 A36 2.18045 0.00001 0.00001 0.00001 0.00002 2.18047 A37 2.01585 -0.00000 -0.00001 -0.00000 -0.00001 2.01584 A38 2.08688 -0.00000 -0.00000 -0.00001 -0.00001 2.08687 A39 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A40 2.07199 -0.00000 -0.00000 0.00000 -0.00000 2.07199 A41 2.12101 -0.00000 0.00000 -0.00000 -0.00000 2.12101 A42 2.10340 0.00000 0.00000 0.00000 0.00000 2.10341 A43 2.08889 -0.00000 0.00000 -0.00000 -0.00000 2.08888 A44 2.09090 -0.00000 -0.00000 -0.00000 -0.00000 2.09089 A45 2.09155 -0.00000 -0.00000 -0.00000 -0.00000 2.09155 A46 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A47 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A48 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A49 2.09733 -0.00000 -0.00000 -0.00000 -0.00000 2.09733 A50 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A51 2.10134 0.00000 0.00000 0.00001 0.00001 2.10135 A52 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 A53 2.12020 -0.00000 0.00000 -0.00001 -0.00000 2.12019 D1 -2.16679 0.00000 0.00052 0.00004 0.00057 -2.16623 D2 1.05197 0.00000 0.00071 0.00004 0.00075 1.05272 D3 -0.08717 -0.00000 0.00051 0.00005 0.00056 -0.08661 D4 3.13159 0.00000 0.00070 0.00004 0.00074 3.13233 D5 2.00183 0.00000 0.00051 0.00005 0.00056 2.00239 D6 -1.06260 0.00000 0.00070 0.00004 0.00074 -1.06186 D7 2.16255 -0.00000 0.00023 -0.00001 0.00022 2.16277 D8 -2.00405 -0.00000 0.00023 -0.00001 0.00023 -2.00382 D9 0.08375 0.00000 0.00024 0.00003 0.00027 0.08402 D10 -1.05640 -0.00000 0.00004 -0.00001 0.00003 -1.05636 D11 1.06019 -0.00000 0.00004 0.00000 0.00004 1.06023 D12 -3.13520 -0.00000 0.00005 0.00004 0.00009 -3.13511 D13 -0.03724 -0.00000 -0.00058 0.00004 -0.00055 -0.03779 D14 3.10573 -0.00001 -0.00065 -0.00000 -0.00065 3.10508 D15 -3.10111 -0.00000 -0.00041 0.00003 -0.00037 -3.10149 D16 0.04185 -0.00001 -0.00047 -0.00000 -0.00047 0.04138 D17 -3.13570 -0.00000 -0.00004 0.00005 0.00001 -3.13569 D18 0.00659 -0.00000 -0.00009 0.00009 -0.00001 0.00658 D19 0.00457 0.00000 0.00003 0.00008 0.00011 0.00468 D20 -3.13633 0.00000 -0.00003 0.00012 0.00009 -3.13624 D21 3.13573 0.00000 0.00003 -0.00004 -0.00001 3.13572 D22 -0.00635 -0.00000 0.00000 -0.00009 -0.00009 -0.00644 D23 -0.00454 -0.00000 -0.00003 -0.00008 -0.00011 -0.00465 D24 3.13657 -0.00000 -0.00006 -0.00013 -0.00018 3.13638 D25 -0.00188 -0.00000 -0.00002 -0.00002 -0.00004 -0.00192 D26 3.14113 -0.00000 -0.00002 -0.00002 -0.00003 3.14110 D27 3.13903 -0.00000 0.00003 -0.00006 -0.00002 3.13900 D28 -0.00115 -0.00000 0.00004 -0.00005 -0.00002 -0.00116 D29 -0.00101 -0.00000 0.00002 -0.00005 -0.00003 -0.00104 D30 -3.14098 0.00000 0.00001 -0.00001 0.00000 -3.14098 D31 3.13919 -0.00000 0.00002 -0.00005 -0.00004 3.13915 D32 -0.00078 -0.00000 0.00001 -0.00002 -0.00001 -0.00079 D33 0.00106 0.00000 -0.00003 0.00006 0.00003 0.00109 D34 -3.13924 0.00000 0.00001 0.00006 0.00008 -3.13917 D35 3.14087 -0.00000 -0.00002 0.00001 -0.00000 3.14087 D36 0.00057 0.00000 0.00002 0.00002 0.00004 0.00061 D37 -3.14116 -0.00000 0.00001 -0.00006 -0.00005 -3.14121 D38 0.00219 -0.00000 -0.00000 -0.00002 -0.00002 0.00217 D39 0.00178 0.00000 0.00003 0.00001 0.00004 0.00181 D40 -3.13934 0.00000 0.00006 0.00006 0.00011 -3.13922 D41 -3.14113 0.00000 -0.00001 0.00000 -0.00001 -3.14114 D42 0.00094 0.00000 0.00002 0.00005 0.00007 0.00101 D43 3.14155 0.00001 0.00012 0.00001 0.00013 -3.14150 D44 0.00055 -0.00000 -0.00003 -0.00004 -0.00006 0.00049 D45 -3.14110 -0.00000 -0.00002 -0.00003 -0.00005 -3.14115 D46 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D47 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 D48 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D49 -3.14157 -0.00000 -0.00000 -0.00000 -0.00001 -3.14158 D50 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D51 0.00005 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 D52 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D55 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D56 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D57 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 D58 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D59 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D60 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D62 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D63 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D64 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D65 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D66 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00002 D67 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D68 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D69 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002378 0.001800 NO RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.644914D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090454 0.012736 0.001674 2 7 0 0.010434 0.002848 1.451079 3 6 0 1.320946 0.027590 2.078901 4 1 0 1.420486 0.871571 2.774661 5 1 0 1.530231 -0.897459 2.635254 6 1 0 2.085196 0.138113 1.308033 7 6 0 -1.127079 -0.122010 2.221220 8 6 0 -2.412475 -0.196991 1.630660 9 6 0 -3.546458 -0.315337 2.419464 10 6 0 -3.463701 -0.367066 3.818734 11 6 0 -2.189850 -0.296819 4.414435 12 6 0 -1.050949 -0.178630 3.639910 13 1 0 -0.087732 -0.129623 4.134014 14 1 0 -2.119211 -0.338621 5.495931 15 7 0 -4.680160 -0.488364 4.509816 16 7 0 -4.583836 -0.532896 5.771101 17 6 0 -5.820725 -0.655472 6.452432 18 6 0 -7.079595 -0.726629 5.829557 19 6 0 -8.227308 -0.846229 6.604853 20 6 0 -8.139857 -0.896448 8.001958 21 6 0 -6.891414 -0.826012 8.622726 22 6 0 -5.736982 -0.706053 7.850914 23 1 0 -4.753148 -0.649202 8.307215 24 1 0 -6.817311 -0.864471 9.706279 25 1 0 -9.042358 -0.990037 8.600227 26 1 0 -9.199900 -0.901151 6.122039 27 1 0 -7.128292 -0.686259 4.747134 28 1 0 -4.530485 -0.372102 1.963051 29 1 0 -2.524155 -0.163269 0.553780 30 1 0 -0.709291 0.847587 -0.354124 31 1 0 0.906219 0.128326 -0.427004 32 1 0 -0.523169 -0.920051 -0.388221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452945 0.000000 3 C 2.511403 1.453347 0.000000 4 H 3.272613 2.120094 1.098315 0.000000 5 H 3.223479 2.126642 1.099565 1.777905 0.000000 6 H 2.540816 2.084082 1.091114 1.769406 1.772543 7 C 2.453392 1.379363 2.456717 2.789908 2.798936 8 C 2.844181 2.437760 3.766934 4.140309 4.128535 9 C 4.230521 3.700067 4.891340 5.119126 5.114510 10 C 5.108130 4.220455 5.106429 5.145833 5.159584 11 C 4.896504 3.703043 4.229143 4.133826 4.167164 12 C 3.767749 2.439355 2.846957 2.821271 2.861563 13 H 4.134792 2.687996 2.496513 2.263835 2.335307 14 H 5.867382 4.583975 4.862601 4.625942 4.670568 15 N 6.452894 5.621284 6.495293 6.486761 6.500023 16 N 7.333109 6.329055 6.986626 6.855878 6.881008 17 C 8.654178 7.710340 8.402251 8.263958 8.286493 18 C 9.130114 8.364910 9.230675 9.172678 9.184872 19 C 10.514190 9.754113 10.602686 10.521461 10.534226 20 C 11.385256 10.495237 11.200145 11.038600 11.059481 21 C 11.012679 9.987745 10.535329 10.303851 10.333395 22 C 9.695901 8.630946 9.147060 8.915525 8.947186 23 H 9.547821 8.373977 8.726085 8.428266 8.468390 24 H 11.840585 10.747962 11.189455 10.905158 10.939925 25 H 12.453002 11.577961 12.286632 12.119155 12.139569 26 H 11.012541 10.366549 11.309188 11.275641 11.282438 27 H 8.516991 7.893051 8.889244 8.910617 8.914856 28 H 4.869186 4.585046 5.866210 6.133473 6.120469 29 H 2.501740 2.693860 4.140921 4.643641 4.616234 30 H 1.098421 2.119043 3.273205 3.784947 4.122744 31 H 1.091092 2.084555 2.541989 3.326792 3.289232 32 H 1.099705 2.125911 3.222650 4.122078 3.654909 6 7 8 9 10 6 H 0.000000 7 C 3.349669 0.000000 8 C 4.521662 1.416555 0.000000 9 C 5.758161 2.435174 1.386411 0.000000 10 C 6.111389 2.841110 2.433448 1.402669 0.000000 11 C 5.302350 2.443406 2.794446 2.412600 1.408010 12 C 3.920891 1.421859 2.427174 2.781321 2.426697 13 H 3.574837 2.176942 3.416979 3.864836 3.398963 14 H 5.953386 3.428554 3.878967 3.391494 2.149757 15 N 7.510920 4.242201 3.676524 2.384280 1.404307 16 N 8.052653 4.971887 4.687312 3.515247 2.256976 17 C 9.465633 6.341771 5.922487 4.642501 3.546140 18 C 10.255991 6.986996 6.300259 4.927571 4.152997 19 C 11.634989 8.375798 7.679608 6.301562 5.539315 20 C 12.265017 9.121170 8.595672 7.252671 6.296510 21 C 11.619544 8.643059 8.327398 7.066116 5.919307 22 C 10.232711 7.299710 7.071283 5.869558 4.641249 23 H 9.816891 7.103917 7.089402 6.019400 4.678540 24 H 12.279672 9.431654 9.223000 8.006105 6.793917 25 H 13.351827 10.202786 9.651898 8.298311 7.373750 26 H 12.312925 8.999661 8.169300 6.783336 6.204389 27 H 9.868908 6.535532 5.673686 4.287792 3.793815 28 H 6.667578 3.422334 2.151072 1.086206 2.140470 29 H 4.680368 2.175748 1.083181 2.132839 3.403557 30 H 3.327954 2.783354 2.816265 4.134574 5.145376 31 H 2.097722 3.348142 3.918360 5.303353 6.112929 32 H 3.286420 2.794774 2.858002 4.170018 5.162460 11 12 13 14 15 11 C 0.000000 12 C 1.382372 0.000000 13 H 2.127320 1.083664 0.000000 14 H 1.084607 2.147463 2.454671 0.000000 15 N 2.499486 3.744842 4.621722 2.748328 0.000000 16 N 2.761783 4.141107 4.801837 2.487536 1.265742 17 C 4.179153 5.557735 6.206351 3.836208 2.258887 18 C 5.108514 6.437346 7.219241 4.986709 2.748777 19 C 6.445982 7.793375 8.536467 6.228661 4.135155 20 C 6.973698 8.354360 8.965809 6.545190 4.932656 21 C 6.332020 7.704453 8.180684 5.726108 4.681847 22 C 4.955705 6.322154 6.786873 4.332345 3.511011 23 H 4.674228 5.975905 6.281057 3.864893 3.801504 24 H 7.052605 8.397746 8.767975 6.330536 5.631350 25 H 8.059670 9.440643 10.043541 7.615179 6.000993 26 H 7.240299 8.549175 9.358371 7.130540 4.816400 27 H 4.964933 6.198203 7.089093 5.076656 2.467556 28 H 3.390210 3.867358 4.950750 4.277453 2.553807 29 H 3.877403 3.419762 4.330746 4.961813 4.517107 30 H 5.122585 4.137893 4.635154 6.133361 6.419538 31 H 5.762458 4.523773 4.675185 6.667266 7.480650 32 H 5.121694 4.129661 4.611398 6.124432 6.438765 16 17 18 19 20 16 N 0.000000 17 C 1.417438 0.000000 18 C 2.503950 1.406339 0.000000 19 C 3.750761 2.418938 1.390191 0.000000 20 C 4.213570 2.799548 2.423287 1.400740 0.000000 21 C 3.680027 2.426033 2.801265 2.420089 1.396038 22 C 2.384397 1.401900 2.426709 2.788196 2.415134 23 H 2.544418 2.140088 3.399579 3.873840 3.409414 24 H 4.536957 3.409455 3.888029 3.406944 2.157513 25 H 5.300127 3.886370 3.405647 2.160209 1.086827 26 H 4.644008 3.404165 2.147486 1.087226 2.158196 27 H 2.747050 2.149121 1.084270 2.164382 3.414868 28 H 3.811817 4.679697 4.644731 5.952951 7.054850 29 H 5.621330 6.775229 6.993084 8.343133 9.356763 30 H 7.378090 8.643793 9.016476 10.383494 11.317202 31 H 8.306288 9.653640 10.180802 11.567977 12.406814 32 H 7.387568 8.656133 9.037970 10.404917 11.331796 21 22 23 24 25 21 C 0.000000 22 C 1.393843 0.000000 23 H 2.168638 1.085988 0.000000 24 H 1.086765 2.152809 2.502896 0.000000 25 H 2.157306 3.401122 4.312696 2.487962 0.000000 26 H 3.404143 3.875419 4.961055 4.304051 2.484781 27 H 3.885339 3.401410 4.279820 4.972082 4.313034 28 H 7.080346 6.019476 6.354115 8.088856 8.049283 29 H 9.198917 7.991560 8.082097 10.133662 10.388254 30 H 11.027394 9.747519 9.675326 11.893307 12.369206 31 H 11.983800 10.646701 10.436453 12.779749 13.480201 32 H 11.034517 9.752589 9.673505 11.896145 12.384413 26 27 28 29 30 26 H 0.000000 27 H 2.495617 0.000000 28 H 6.275390 3.820787 0.000000 29 H 8.724422 6.249464 2.460694 0.000000 30 H 10.820777 8.341408 4.632328 2.267125 0.000000 31 H 12.086498 9.591069 5.959911 3.579725 1.769893 32 H 10.847558 8.369837 4.678388 2.337527 1.777737 31 32 31 H 0.000000 32 H 1.773062 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.490999 -1.038045 0.018572 2 7 0 4.636181 0.136070 -0.023726 3 6 0 5.233672 1.460137 0.021737 4 1 0 4.932249 2.069958 -0.840561 5 1 0 4.959578 2.006090 0.935986 6 1 0 6.320269 1.363554 -0.000804 7 6 0 3.264425 -0.008276 -0.014186 8 6 0 2.658000 -1.288452 -0.009280 9 6 0 1.277484 -1.416141 -0.006737 10 6 0 0.437600 -0.292720 -0.006609 11 6 0 1.031534 0.983890 -0.007855 12 6 0 2.406614 1.125668 -0.010467 13 1 0 2.827331 2.124329 -0.009107 14 1 0 0.387324 1.856448 -0.005453 15 7 0 -0.943248 -0.548313 -0.003147 16 7 0 -1.683580 0.478337 -0.003530 17 6 0 -3.073839 0.202116 0.000111 18 6 0 -3.638980 -1.085668 0.004476 19 6 0 -5.021386 -1.232548 0.007818 20 6 0 -5.856178 -0.107740 0.006873 21 6 0 -5.297691 1.171711 0.002551 22 6 0 -3.912371 1.325586 -0.000801 23 1 0 -3.451018 2.308700 -0.004195 24 1 0 -5.940305 2.048126 0.001790 25 1 0 -6.935882 -0.231945 0.009513 26 1 0 -5.456986 -2.228692 0.011202 27 1 0 -2.977571 -1.944842 0.005145 28 1 0 0.816063 -2.399464 -0.003437 29 1 0 3.267303 -2.184010 -0.006822 30 1 0 5.316753 -1.695406 -0.844007 31 1 0 6.535359 -0.723104 -0.006065 32 1 0 5.334764 -1.629510 0.932417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0606679 0.1572508 0.1463738 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.1004012567 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -706.732507482 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0097 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 -0.000002577 0.000001663 0.000001567 2 7 -0.000000153 -0.000001115 -0.000000654 3 6 0.000001407 0.000002214 0.000002521 4 1 0.000002164 -0.000000716 -0.000001104 5 1 0.000000419 -0.000000225 -0.000001119 6 1 0.000000151 0.000000204 -0.000001379 7 6 -0.000003104 0.000001478 0.000001862 8 6 0.000001341 -0.000000451 0.000000747 9 6 -0.000000730 0.000000080 0.000000433 10 6 0.000000529 0.000000421 -0.000000491 11 6 -0.000000209 -0.000000019 -0.000000030 12 6 -0.000001004 0.000000045 -0.000001078 13 1 -0.000001199 -0.000001188 0.000000832 14 1 0.000000408 -0.000000006 -0.000000090 15 7 -0.000002164 -0.000001044 0.000002355 16 7 0.000000803 -0.000000296 0.000000149 17 6 -0.000000414 0.000000431 -0.000000789 18 6 0.000000763 0.000000413 -0.000000040 19 6 -0.000000179 -0.000000015 0.000000182 20 6 0.000000169 0.000000026 -0.000000005 21 6 0.000000242 -0.000000146 0.000000128 22 6 0.000000651 -0.000000060 0.000000018 23 1 0.000000185 -0.000000095 0.000000052 24 1 0.000000265 -0.000000139 0.000000065 25 1 0.000000156 0.000000050 0.000000162 26 1 0.000000060 0.000000198 0.000000202 27 1 -0.000000003 0.000000095 -0.000000159 28 1 -0.000000008 0.000000128 -0.000000107 29 1 -0.000000836 -0.000000980 0.000000303 30 1 0.000000694 0.000001586 -0.000001501 31 1 0.000003429 -0.000000944 -0.000001081 32 1 -0.000001255 -0.000001592 -0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003429 RMS 0.000001048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006358 RMS 0.000001271 Search for a local minimum. Step number 26 out of a maximum of 165 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 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.91D-08 DEPred=-1.64D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.02D-03 DXMaxT set to 9.62D-01 ITU= 0 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00014 0.00128 0.00497 0.01277 0.01437 Eigenvalues --- 0.01583 0.01732 0.01939 0.01970 0.02014 Eigenvalues --- 0.02033 0.02046 0.02100 0.02112 0.02116 Eigenvalues --- 0.02118 0.02130 0.02138 0.02139 0.02156 Eigenvalues --- 0.02167 0.02181 0.02199 0.02878 0.07003 Eigenvalues --- 0.07264 0.07553 0.07628 0.08232 0.15619 Eigenvalues --- 0.15930 0.15976 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16034 Eigenvalues --- 0.16095 0.16132 0.16691 0.17040 0.21997 Eigenvalues --- 0.22001 0.22009 0.23070 0.23508 0.24220 Eigenvalues --- 0.24824 0.24999 0.25001 0.27623 0.31297 Eigenvalues --- 0.31755 0.32125 0.32359 0.33059 0.33180 Eigenvalues --- 0.34841 0.35091 0.35133 0.35182 0.35187 Eigenvalues --- 0.35241 0.35278 0.35326 0.35602 0.35934 Eigenvalues --- 0.36730 0.37337 0.39484 0.40020 0.41470 Eigenvalues --- 0.41951 0.42739 0.43126 0.44074 0.45280 Eigenvalues --- 0.45373 0.45933 0.46262 0.46661 0.47035 Eigenvalues --- 0.47240 0.48521 0.52984 0.55870 0.84128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.29117216D-10. 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=F Rises=F RFO-DIIS coefs: 1.94329 -0.83043 0.08526 -0.19811 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036596 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74567 0.00000 0.00004 -0.00003 0.00001 2.74567 R2 2.07572 0.00000 0.00005 -0.00001 0.00003 2.07575 R3 2.06187 0.00000 0.00003 -0.00002 0.00001 2.06188 R4 2.07814 0.00000 0.00001 -0.00002 -0.00001 2.07813 R5 2.74643 0.00000 0.00002 -0.00002 0.00000 2.74643 R6 2.60662 0.00001 -0.00002 0.00001 -0.00002 2.60660 R7 2.07551 -0.00000 0.00003 -0.00001 0.00003 2.07554 R8 2.07788 -0.00000 -0.00001 -0.00001 -0.00002 2.07786 R9 2.06191 0.00000 0.00002 -0.00001 0.00000 2.06191 R10 2.67690 0.00000 -0.00002 0.00002 -0.00000 2.67690 R11 2.68692 0.00000 0.00001 -0.00000 0.00000 2.68693 R12 2.61994 0.00000 0.00000 -0.00000 0.00000 2.61994 R13 2.04691 -0.00000 0.00001 -0.00001 0.00000 2.04692 R14 2.65066 -0.00000 -0.00000 0.00000 -0.00000 2.65066 R15 2.05263 -0.00000 0.00000 -0.00000 0.00000 2.05263 R16 2.66075 -0.00000 0.00002 -0.00001 0.00001 2.66076 R17 2.65376 0.00000 -0.00003 0.00002 -0.00000 2.65375 R18 2.61230 0.00000 -0.00001 0.00000 -0.00000 2.61230 R19 2.04961 -0.00000 0.00000 -0.00000 0.00000 2.04961 R20 2.04783 -0.00000 0.00000 -0.00000 0.00000 2.04783 R21 2.39191 -0.00000 0.00001 -0.00001 0.00000 2.39191 R22 2.67857 -0.00000 0.00002 -0.00002 -0.00000 2.67857 R23 2.65760 -0.00000 0.00001 -0.00001 0.00000 2.65760 R24 2.64921 -0.00000 0.00001 -0.00001 0.00000 2.64921 R25 2.62708 0.00000 0.00000 -0.00000 -0.00000 2.62708 R26 2.04897 0.00000 -0.00001 0.00001 0.00000 2.04897 R27 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R28 2.05456 0.00000 -0.00000 0.00000 0.00000 2.05456 R29 2.63813 0.00000 -0.00000 0.00000 0.00000 2.63813 R30 2.05381 -0.00000 0.00000 -0.00000 -0.00000 2.05381 R31 2.63398 -0.00000 0.00000 -0.00000 -0.00000 2.63398 R32 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 R33 2.05222 0.00000 -0.00000 0.00000 0.00000 2.05222 A1 1.94703 0.00000 0.00011 -0.00002 0.00010 1.94713 A2 1.90628 -0.00000 0.00005 -0.00004 0.00001 1.90629 A3 1.95544 0.00000 -0.00009 0.00001 -0.00008 1.95536 A4 1.88268 -0.00000 0.00004 -0.00001 0.00003 1.88271 A5 1.88405 -0.00000 -0.00002 0.00001 -0.00001 1.88404 A6 1.88598 -0.00000 -0.00010 0.00006 -0.00004 1.88594 A7 2.08682 -0.00001 0.00017 -0.00009 0.00008 2.08690 A8 2.09477 0.00000 -0.00007 0.00008 -0.00000 2.09477 A9 2.09898 0.00001 0.00002 0.00001 0.00003 2.09901 A10 1.94815 0.00000 0.00016 -0.00006 0.00010 1.94825 A11 1.95614 0.00000 -0.00012 0.00003 -0.00009 1.95606 A12 1.90511 -0.00000 0.00004 -0.00003 0.00001 1.90512 A13 1.88462 -0.00000 -0.00002 0.00001 -0.00001 1.88460 A14 1.88203 -0.00000 -0.00001 0.00004 0.00002 1.88205 A15 1.88533 -0.00000 -0.00005 0.00002 -0.00003 1.88529 A16 2.11804 -0.00000 -0.00005 0.00004 -0.00001 2.11803 A17 2.11360 0.00000 0.00001 -0.00001 0.00000 2.11360 A18 2.05155 -0.00000 0.00004 -0.00003 0.00001 2.05156 A19 2.10542 0.00000 -0.00002 0.00001 -0.00001 2.10542 A20 2.10178 0.00000 -0.00000 0.00000 -0.00000 2.10178 A21 2.07598 -0.00000 0.00002 -0.00002 0.00001 2.07599 A22 2.12054 0.00000 -0.00000 0.00000 0.00000 2.12054 A23 2.10177 -0.00000 -0.00000 0.00000 -0.00000 2.10177 A24 2.06087 0.00000 0.00001 -0.00001 0.00000 2.06087 A25 2.06416 -0.00000 0.00002 -0.00001 0.00000 2.06416 A26 2.02974 0.00000 0.00000 -0.00000 0.00000 2.02974 A27 2.18928 0.00000 -0.00002 0.00002 -0.00000 2.18928 A28 2.10900 0.00000 -0.00001 0.00001 -0.00000 2.10900 A29 2.07016 0.00000 -0.00000 0.00000 -0.00000 2.07016 A30 2.10403 -0.00000 0.00001 -0.00001 0.00000 2.10403 A31 2.11569 0.00000 -0.00002 0.00001 -0.00001 2.11569 A32 2.09524 0.00000 -0.00000 0.00000 -0.00000 2.09524 A33 2.07225 -0.00000 0.00002 -0.00002 0.00001 2.07226 A34 2.01252 0.00000 -0.00007 0.00006 -0.00000 2.01252 A35 1.99942 -0.00000 0.00012 -0.00012 -0.00000 1.99942 A36 2.18047 -0.00000 0.00002 -0.00002 0.00000 2.18047 A37 2.01584 0.00000 -0.00001 0.00001 0.00000 2.01584 A38 2.08687 0.00000 -0.00002 0.00002 -0.00000 2.08687 A39 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A40 2.07199 0.00000 -0.00000 0.00000 -0.00000 2.07199 A41 2.12101 0.00000 -0.00000 0.00000 0.00000 2.12101 A42 2.10341 -0.00000 0.00001 -0.00001 0.00000 2.10341 A43 2.08888 0.00000 -0.00000 0.00000 0.00000 2.08888 A44 2.09089 0.00000 -0.00000 0.00000 -0.00000 2.09089 A45 2.09155 0.00000 -0.00000 0.00000 -0.00000 2.09155 A46 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A47 2.09691 -0.00000 0.00000 -0.00000 0.00000 2.09691 A48 2.09300 -0.00000 -0.00000 0.00000 0.00000 2.09300 A49 2.09733 0.00000 -0.00000 0.00000 0.00000 2.09733 A50 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A51 2.10135 -0.00000 0.00001 -0.00001 0.00000 2.10135 A52 2.06164 0.00000 -0.00001 0.00001 -0.00000 2.06164 A53 2.12019 0.00000 -0.00001 0.00001 0.00000 2.12019 D1 -2.16623 0.00000 0.00162 0.00009 0.00171 -2.16451 D2 1.05272 0.00000 0.00009 0.00007 0.00017 1.05288 D3 -0.08661 0.00000 0.00178 0.00004 0.00182 -0.08479 D4 3.13233 0.00000 0.00025 0.00002 0.00027 3.13260 D5 2.00239 0.00000 0.00163 0.00008 0.00172 2.00411 D6 -1.06186 0.00000 0.00010 0.00007 0.00017 -1.06169 D7 2.16277 -0.00000 -0.00149 -0.00003 -0.00151 2.16126 D8 -2.00382 0.00000 -0.00148 -0.00004 -0.00152 -2.00534 D9 0.08402 -0.00000 -0.00159 -0.00002 -0.00161 0.08241 D10 -1.05636 -0.00000 0.00005 -0.00001 0.00004 -1.05632 D11 1.06023 0.00000 0.00005 -0.00002 0.00004 1.06027 D12 -3.13511 -0.00000 -0.00006 0.00000 -0.00006 -3.13517 D13 -0.03779 0.00000 0.00090 -0.00013 0.00077 -0.03702 D14 3.10508 -0.00000 0.00052 0.00020 0.00072 3.10580 D15 -3.10149 0.00000 -0.00065 -0.00014 -0.00080 -3.10228 D16 0.04138 0.00000 -0.00103 0.00019 -0.00084 0.04054 D17 -3.13569 -0.00000 -0.00036 0.00022 -0.00015 -3.13583 D18 0.00658 0.00000 -0.00034 0.00017 -0.00017 0.00642 D19 0.00468 0.00000 0.00000 -0.00010 -0.00010 0.00458 D20 -3.13624 0.00000 0.00003 -0.00015 -0.00012 -3.13636 D21 3.13572 0.00000 0.00036 -0.00022 0.00015 3.13586 D22 -0.00644 0.00000 0.00035 -0.00020 0.00016 -0.00628 D23 -0.00465 -0.00000 -0.00000 0.00010 0.00010 -0.00455 D24 3.13638 -0.00000 -0.00001 0.00012 0.00011 3.13649 D25 -0.00192 -0.00000 -0.00001 0.00004 0.00004 -0.00189 D26 3.14110 -0.00000 0.00000 0.00001 0.00001 3.14111 D27 3.13900 -0.00000 -0.00003 0.00009 0.00006 3.13906 D28 -0.00116 -0.00000 -0.00002 0.00005 0.00003 -0.00113 D29 -0.00104 -0.00000 0.00001 0.00002 0.00003 -0.00101 D30 -3.14098 0.00000 0.00001 -0.00002 -0.00001 -3.14099 D31 3.13915 -0.00000 -0.00000 0.00006 0.00005 3.13921 D32 -0.00079 -0.00000 0.00000 0.00001 0.00001 -0.00077 D33 0.00109 0.00000 -0.00000 -0.00003 -0.00003 0.00106 D34 -3.13917 0.00000 -0.00002 -0.00004 -0.00006 -3.13922 D35 3.14087 -0.00000 -0.00001 0.00002 0.00002 3.14088 D36 0.00061 0.00000 -0.00002 0.00001 -0.00001 0.00060 D37 -3.14121 -0.00000 -0.00022 0.00019 -0.00003 -3.14124 D38 0.00217 -0.00000 -0.00022 0.00014 -0.00007 0.00209 D39 0.00181 0.00000 0.00000 -0.00004 -0.00004 0.00178 D40 -3.13922 0.00000 0.00001 -0.00006 -0.00005 -3.13927 D41 -3.14114 0.00000 0.00001 -0.00002 -0.00001 -3.14114 D42 0.00101 0.00000 0.00003 -0.00004 -0.00002 0.00099 D43 -3.14150 -0.00000 0.00012 -0.00010 0.00002 -3.14148 D44 0.00049 -0.00000 -0.00011 0.00004 -0.00007 0.00041 D45 -3.14115 -0.00000 -0.00010 0.00004 -0.00006 -3.14121 D46 3.14156 -0.00000 0.00001 -0.00000 0.00001 3.14157 D47 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00002 D48 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 D49 -3.14158 -0.00000 -0.00001 0.00000 -0.00000 -3.14158 D50 -3.14158 0.00000 -0.00001 0.00001 -0.00000 -3.14158 D51 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00004 D52 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00002 D53 3.14159 0.00000 0.00001 -0.00000 0.00000 -3.14159 D54 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D55 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D56 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D57 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D58 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 D59 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D60 3.14158 0.00000 0.00001 -0.00000 0.00000 3.14158 D61 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D62 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D63 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D64 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14158 D65 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D66 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D67 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D68 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D69 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001545 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-2.967989D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4529 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4533 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3794 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0996 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0911 -DE/DX = 0.0 ! ! R10 R(7,8) 1.4166 -DE/DX = 0.0 ! ! R11 R(7,12) 1.4219 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3864 -DE/DX = 0.0 ! ! R13 R(8,29) 1.0832 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4027 -DE/DX = 0.0 ! ! R15 R(9,28) 1.0862 -DE/DX = 0.0 ! ! R16 R(10,11) 1.408 -DE/DX = 0.0 ! ! R17 R(10,15) 1.4043 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3824 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0846 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0837 -DE/DX = 0.0 ! ! R21 R(15,16) 1.2657 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4174 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4063 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4019 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3902 -DE/DX = 0.0 ! ! R26 R(18,27) 1.0843 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4007 -DE/DX = 0.0 ! ! R28 R(19,26) 1.0872 -DE/DX = 0.0 ! ! R29 R(20,21) 1.396 -DE/DX = 0.0 ! ! R30 R(20,25) 1.0868 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3938 -DE/DX = 0.0 ! ! R32 R(21,24) 1.0868 -DE/DX = 0.0 ! ! R33 R(22,23) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,30) 111.5566 -DE/DX = 0.0 ! ! A2 A(2,1,31) 109.2217 -DE/DX = 0.0 ! ! A3 A(2,1,32) 112.0386 -DE/DX = 0.0 ! ! A4 A(30,1,31) 107.8696 -DE/DX = 0.0 ! ! A5 A(30,1,32) 107.9482 -DE/DX = 0.0 ! ! A6 A(31,1,32) 108.0589 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.5662 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.0215 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.2629 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.6205 -DE/DX = 0.0 ! ! A11 A(2,3,5) 112.0787 -DE/DX = 0.0 ! ! A12 A(2,3,6) 109.1548 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.9807 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.8324 -DE/DX = 0.0 ! ! A15 A(5,3,6) 108.0213 -DE/DX = 0.0 ! ! A16 A(2,7,8) 121.3546 -DE/DX = 0.0 ! ! A17 A(2,7,12) 121.1003 -DE/DX = 0.0 ! ! A18 A(8,7,12) 117.5451 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.6317 -DE/DX = 0.0 ! ! A20 A(7,8,29) 120.4232 -DE/DX = 0.0 ! ! A21 A(9,8,29) 118.945 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.4978 -DE/DX = 0.0 ! ! A23 A(8,9,28) 120.4228 -DE/DX = 0.0 ! ! A24 A(10,9,28) 118.0794 -DE/DX = 0.0 ! ! A25 A(9,10,11) 118.2678 -DE/DX = 0.0 ! ! A26 A(9,10,15) 116.2955 -DE/DX = 0.0 ! ! A27 A(11,10,15) 125.4366 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.8367 -DE/DX = 0.0 ! ! A29 A(10,11,14) 118.6114 -DE/DX = 0.0 ! ! A30 A(12,11,14) 120.5519 -DE/DX = 0.0 ! ! A31 A(7,12,11) 121.2204 -DE/DX = 0.0 ! ! A32 A(7,12,13) 120.0483 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.7313 -DE/DX = 0.0 ! ! A34 A(10,15,16) 115.3091 -DE/DX = 0.0 ! ! A35 A(15,16,17) 114.5584 -DE/DX = 0.0 ! ! A36 A(16,17,18) 124.9318 -DE/DX = 0.0 ! ! A37 A(16,17,22) 115.4992 -DE/DX = 0.0 ! ! A38 A(18,17,22) 119.569 -DE/DX = 0.0 ! ! A39 A(17,18,19) 119.7593 -DE/DX = 0.0 ! ! A40 A(17,18,27) 118.7161 -DE/DX = 0.0 ! ! A41 A(19,18,27) 121.5247 -DE/DX = 0.0 ! ! A42 A(18,19,20) 120.5164 -DE/DX = 0.0 ! ! A43 A(18,19,26) 119.6842 -DE/DX = 0.0 ! ! A44 A(20,19,26) 119.7994 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.8369 -DE/DX = 0.0 ! ! A46 A(19,20,25) 120.019 -DE/DX = 0.0 ! ! A47 A(21,20,25) 120.144 -DE/DX = 0.0 ! ! A48 A(20,21,22) 119.92 -DE/DX = 0.0 ! ! A49 A(20,21,24) 120.1684 -DE/DX = 0.0 ! ! A50 A(22,21,24) 119.9116 -DE/DX = 0.0 ! ! A51 A(17,22,21) 120.3984 -DE/DX = 0.0 ! ! A52 A(17,22,23) 118.1235 -DE/DX = 0.0 ! ! A53 A(21,22,23) 121.4781 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -124.1156 -DE/DX = 0.0 ! ! D2 D(30,1,2,7) 60.3162 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) -4.9624 -DE/DX = 0.0 ! ! D4 D(31,1,2,7) 179.4693 -DE/DX = 0.0 ! ! D5 D(32,1,2,3) 114.7283 -DE/DX = 0.0 ! ! D6 D(32,1,2,7) -60.8399 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 123.9174 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -114.8105 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 4.8141 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -60.5252 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 60.7469 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -179.6286 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) -2.165 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) 177.908 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -177.7021 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) 2.371 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) -179.6615 -DE/DX = 0.0 ! ! D18 D(2,7,8,29) 0.3773 -DE/DX = 0.0 ! ! D19 D(12,7,8,9) 0.2679 -DE/DX = 0.0 ! ! D20 D(12,7,8,29) -179.6933 -DE/DX = 0.0 ! ! D21 D(2,7,12,11) 179.6634 -DE/DX = 0.0 ! ! D22 D(2,7,12,13) -0.3688 -DE/DX = 0.0 ! ! D23 D(8,7,12,11) -0.2662 -DE/DX = 0.0 ! ! D24 D(8,7,12,13) 179.7016 -DE/DX = 0.0 ! ! D25 D(7,8,9,10) -0.1101 -DE/DX = 0.0 ! ! D26 D(7,8,9,28) 179.9717 -DE/DX = 0.0 ! ! D27 D(29,8,9,10) 179.8516 -DE/DX = 0.0 ! ! D28 D(29,8,9,28) -0.0665 -DE/DX = 0.0 ! ! D29 D(8,9,10,11) -0.0597 -DE/DX = 0.0 ! ! D30 D(8,9,10,15) -179.9651 -DE/DX = 0.0 ! ! D31 D(28,9,10,11) 179.8603 -DE/DX = 0.0 ! ! D32 D(28,9,10,15) -0.0451 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) 0.0627 -DE/DX = 0.0 ! ! D34 D(9,10,11,14) -179.861 -DE/DX = 0.0 ! ! D35 D(15,10,11,12) 179.9586 -DE/DX = 0.0 ! ! D36 D(15,10,11,14) 0.0349 -DE/DX = 0.0 ! ! D37 D(9,10,15,16) -179.978 -DE/DX = 0.0 ! ! D38 D(11,10,15,16) 0.1243 -DE/DX = 0.0 ! ! D39 D(10,11,12,7) 0.104 -DE/DX = 0.0 ! ! D40 D(10,11,12,13) -179.8642 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) -179.9738 -DE/DX = 0.0 ! ! D42 D(14,11,12,13) 0.058 -DE/DX = 0.0 ! ! D43 D(10,15,16,17) -179.9947 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) 0.0278 -DE/DX = 0.0 ! ! D45 D(15,16,17,22) -179.9748 -DE/DX = 0.0 ! ! D46 D(16,17,18,19) 179.9983 -DE/DX = 0.0 ! ! D47 D(16,17,18,27) -0.0017 -DE/DX = 0.0 ! ! D48 D(22,17,18,19) 0.001 -DE/DX = 0.0 ! ! D49 D(22,17,18,27) -179.999 -DE/DX = 0.0 ! ! D50 D(16,17,22,21) -179.9992 -DE/DX = 0.0 ! ! D51 D(16,17,22,23) 0.0023 -DE/DX = 0.0 ! ! D52 D(18,17,22,21) -0.0017 -DE/DX = 0.0 ! ! D53 D(18,17,22,23) -180.0001 -DE/DX = 0.0 ! ! D54 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D55 D(17,18,19,26) -179.9993 -DE/DX = 0.0 ! ! D56 D(27,18,19,20) -180.0 -DE/DX = 0.0 ! ! D57 D(27,18,19,26) 0.0007 -DE/DX = 0.0 ! ! D58 D(18,19,20,21) -0.0003 -DE/DX = 0.0 ! ! D59 D(18,19,20,25) -179.9997 -DE/DX = 0.0 ! ! D60 D(26,19,20,21) 179.999 -DE/DX = 0.0 ! ! D61 D(26,19,20,25) -0.0004 -DE/DX = 0.0 ! ! D62 D(19,20,21,22) -0.0004 -DE/DX = 0.0 ! ! D63 D(19,20,21,24) 179.9995 -DE/DX = 0.0 ! ! D64 D(25,20,21,22) 179.999 -DE/DX = 0.0 ! ! D65 D(25,20,21,24) -0.0011 -DE/DX = 0.0 ! ! D66 D(20,21,22,17) 0.0014 -DE/DX = 0.0 ! ! D67 D(20,21,22,23) 179.9998 -DE/DX = 0.0 ! ! D68 D(24,21,22,17) -179.9985 -DE/DX = 0.0 ! ! D69 D(24,21,22,23) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090454 0.012736 0.001674 2 7 0 0.010434 0.002848 1.451079 3 6 0 1.320946 0.027590 2.078901 4 1 0 1.420486 0.871571 2.774661 5 1 0 1.530231 -0.897459 2.635254 6 1 0 2.085196 0.138113 1.308033 7 6 0 -1.127079 -0.122010 2.221220 8 6 0 -2.412475 -0.196991 1.630660 9 6 0 -3.546458 -0.315337 2.419464 10 6 0 -3.463701 -0.367066 3.818734 11 6 0 -2.189850 -0.296819 4.414435 12 6 0 -1.050949 -0.178630 3.639910 13 1 0 -0.087732 -0.129623 4.134014 14 1 0 -2.119211 -0.338621 5.495931 15 7 0 -4.680160 -0.488364 4.509816 16 7 0 -4.583836 -0.532896 5.771101 17 6 0 -5.820725 -0.655472 6.452432 18 6 0 -7.079595 -0.726629 5.829557 19 6 0 -8.227308 -0.846229 6.604853 20 6 0 -8.139857 -0.896448 8.001958 21 6 0 -6.891414 -0.826012 8.622726 22 6 0 -5.736982 -0.706053 7.850914 23 1 0 -4.753148 -0.649202 8.307215 24 1 0 -6.817311 -0.864471 9.706279 25 1 0 -9.042358 -0.990037 8.600227 26 1 0 -9.199900 -0.901151 6.122039 27 1 0 -7.128292 -0.686259 4.747134 28 1 0 -4.530485 -0.372102 1.963051 29 1 0 -2.524155 -0.163269 0.553780 30 1 0 -0.709291 0.847587 -0.354124 31 1 0 0.906219 0.128326 -0.427004 32 1 0 -0.523169 -0.920051 -0.388221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452945 0.000000 3 C 2.511403 1.453347 0.000000 4 H 3.272613 2.120094 1.098315 0.000000 5 H 3.223479 2.126642 1.099565 1.777905 0.000000 6 H 2.540816 2.084082 1.091114 1.769406 1.772543 7 C 2.453392 1.379363 2.456717 2.789908 2.798936 8 C 2.844181 2.437760 3.766934 4.140309 4.128535 9 C 4.230521 3.700067 4.891340 5.119126 5.114510 10 C 5.108130 4.220455 5.106429 5.145833 5.159584 11 C 4.896504 3.703043 4.229143 4.133826 4.167164 12 C 3.767749 2.439355 2.846957 2.821271 2.861563 13 H 4.134792 2.687996 2.496513 2.263835 2.335307 14 H 5.867382 4.583975 4.862601 4.625942 4.670568 15 N 6.452894 5.621284 6.495293 6.486761 6.500023 16 N 7.333109 6.329055 6.986626 6.855878 6.881008 17 C 8.654178 7.710340 8.402251 8.263958 8.286493 18 C 9.130114 8.364910 9.230675 9.172678 9.184872 19 C 10.514190 9.754113 10.602686 10.521461 10.534226 20 C 11.385256 10.495237 11.200145 11.038600 11.059481 21 C 11.012679 9.987745 10.535329 10.303851 10.333395 22 C 9.695901 8.630946 9.147060 8.915525 8.947186 23 H 9.547821 8.373977 8.726085 8.428266 8.468390 24 H 11.840585 10.747962 11.189455 10.905158 10.939925 25 H 12.453002 11.577961 12.286632 12.119155 12.139569 26 H 11.012541 10.366549 11.309188 11.275641 11.282438 27 H 8.516991 7.893051 8.889244 8.910617 8.914856 28 H 4.869186 4.585046 5.866210 6.133473 6.120469 29 H 2.501740 2.693860 4.140921 4.643641 4.616234 30 H 1.098421 2.119043 3.273205 3.784947 4.122744 31 H 1.091092 2.084555 2.541989 3.326792 3.289232 32 H 1.099705 2.125911 3.222650 4.122078 3.654909 6 7 8 9 10 6 H 0.000000 7 C 3.349669 0.000000 8 C 4.521662 1.416555 0.000000 9 C 5.758161 2.435174 1.386411 0.000000 10 C 6.111389 2.841110 2.433448 1.402669 0.000000 11 C 5.302350 2.443406 2.794446 2.412600 1.408010 12 C 3.920891 1.421859 2.427174 2.781321 2.426697 13 H 3.574837 2.176942 3.416979 3.864836 3.398963 14 H 5.953386 3.428554 3.878967 3.391494 2.149757 15 N 7.510920 4.242201 3.676524 2.384280 1.404307 16 N 8.052653 4.971887 4.687312 3.515247 2.256976 17 C 9.465633 6.341771 5.922487 4.642501 3.546140 18 C 10.255991 6.986996 6.300259 4.927571 4.152997 19 C 11.634989 8.375798 7.679608 6.301562 5.539315 20 C 12.265017 9.121170 8.595672 7.252671 6.296510 21 C 11.619544 8.643059 8.327398 7.066116 5.919307 22 C 10.232711 7.299710 7.071283 5.869558 4.641249 23 H 9.816891 7.103917 7.089402 6.019400 4.678540 24 H 12.279672 9.431654 9.223000 8.006105 6.793917 25 H 13.351827 10.202786 9.651898 8.298311 7.373750 26 H 12.312925 8.999661 8.169300 6.783336 6.204389 27 H 9.868908 6.535532 5.673686 4.287792 3.793815 28 H 6.667578 3.422334 2.151072 1.086206 2.140470 29 H 4.680368 2.175748 1.083181 2.132839 3.403557 30 H 3.327954 2.783354 2.816265 4.134574 5.145376 31 H 2.097722 3.348142 3.918360 5.303353 6.112929 32 H 3.286420 2.794774 2.858002 4.170018 5.162460 11 12 13 14 15 11 C 0.000000 12 C 1.382372 0.000000 13 H 2.127320 1.083664 0.000000 14 H 1.084607 2.147463 2.454671 0.000000 15 N 2.499486 3.744842 4.621722 2.748328 0.000000 16 N 2.761783 4.141107 4.801837 2.487536 1.265742 17 C 4.179153 5.557735 6.206351 3.836208 2.258887 18 C 5.108514 6.437346 7.219241 4.986709 2.748777 19 C 6.445982 7.793375 8.536467 6.228661 4.135155 20 C 6.973698 8.354360 8.965809 6.545190 4.932656 21 C 6.332020 7.704453 8.180684 5.726108 4.681847 22 C 4.955705 6.322154 6.786873 4.332345 3.511011 23 H 4.674228 5.975905 6.281057 3.864893 3.801504 24 H 7.052605 8.397746 8.767975 6.330536 5.631350 25 H 8.059670 9.440643 10.043541 7.615179 6.000993 26 H 7.240299 8.549175 9.358371 7.130540 4.816400 27 H 4.964933 6.198203 7.089093 5.076656 2.467556 28 H 3.390210 3.867358 4.950750 4.277453 2.553807 29 H 3.877403 3.419762 4.330746 4.961813 4.517107 30 H 5.122585 4.137893 4.635154 6.133361 6.419538 31 H 5.762458 4.523773 4.675185 6.667266 7.480650 32 H 5.121694 4.129661 4.611398 6.124432 6.438765 16 17 18 19 20 16 N 0.000000 17 C 1.417438 0.000000 18 C 2.503950 1.406339 0.000000 19 C 3.750761 2.418938 1.390191 0.000000 20 C 4.213570 2.799548 2.423287 1.400740 0.000000 21 C 3.680027 2.426033 2.801265 2.420089 1.396038 22 C 2.384397 1.401900 2.426709 2.788196 2.415134 23 H 2.544418 2.140088 3.399579 3.873840 3.409414 24 H 4.536957 3.409455 3.888029 3.406944 2.157513 25 H 5.300127 3.886370 3.405647 2.160209 1.086827 26 H 4.644008 3.404165 2.147486 1.087226 2.158196 27 H 2.747050 2.149121 1.084270 2.164382 3.414868 28 H 3.811817 4.679697 4.644731 5.952951 7.054850 29 H 5.621330 6.775229 6.993084 8.343133 9.356763 30 H 7.378090 8.643793 9.016476 10.383494 11.317202 31 H 8.306288 9.653640 10.180802 11.567977 12.406814 32 H 7.387568 8.656133 9.037970 10.404917 11.331796 21 22 23 24 25 21 C 0.000000 22 C 1.393843 0.000000 23 H 2.168638 1.085988 0.000000 24 H 1.086765 2.152809 2.502896 0.000000 25 H 2.157306 3.401122 4.312696 2.487962 0.000000 26 H 3.404143 3.875419 4.961055 4.304051 2.484781 27 H 3.885339 3.401410 4.279820 4.972082 4.313034 28 H 7.080346 6.019476 6.354115 8.088856 8.049283 29 H 9.198917 7.991560 8.082097 10.133662 10.388254 30 H 11.027394 9.747519 9.675326 11.893307 12.369206 31 H 11.983800 10.646701 10.436453 12.779749 13.480201 32 H 11.034517 9.752589 9.673505 11.896145 12.384413 26 27 28 29 30 26 H 0.000000 27 H 2.495617 0.000000 28 H 6.275390 3.820787 0.000000 29 H 8.724422 6.249464 2.460694 0.000000 30 H 10.820777 8.341408 4.632328 2.267125 0.000000 31 H 12.086498 9.591069 5.959911 3.579725 1.769893 32 H 10.847558 8.369837 4.678388 2.337527 1.777737 31 32 31 H 0.000000 32 H 1.773062 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.490999 -1.038045 0.018572 2 7 0 4.636181 0.136070 -0.023726 3 6 0 5.233672 1.460137 0.021737 4 1 0 4.932249 2.069958 -0.840561 5 1 0 4.959578 2.006090 0.935986 6 1 0 6.320269 1.363554 -0.000804 7 6 0 3.264425 -0.008276 -0.014186 8 6 0 2.658000 -1.288452 -0.009280 9 6 0 1.277484 -1.416141 -0.006737 10 6 0 0.437600 -0.292720 -0.006609 11 6 0 1.031534 0.983890 -0.007855 12 6 0 2.406614 1.125668 -0.010467 13 1 0 2.827331 2.124329 -0.009107 14 1 0 0.387324 1.856448 -0.005453 15 7 0 -0.943248 -0.548313 -0.003147 16 7 0 -1.683580 0.478337 -0.003530 17 6 0 -3.073839 0.202116 0.000111 18 6 0 -3.638980 -1.085668 0.004476 19 6 0 -5.021386 -1.232548 0.007818 20 6 0 -5.856178 -0.107740 0.006873 21 6 0 -5.297691 1.171711 0.002551 22 6 0 -3.912371 1.325586 -0.000801 23 1 0 -3.451018 2.308700 -0.004195 24 1 0 -5.940305 2.048126 0.001790 25 1 0 -6.935882 -0.231945 0.009513 26 1 0 -5.456986 -2.228692 0.011202 27 1 0 -2.977571 -1.944842 0.005145 28 1 0 0.816063 -2.399464 -0.003437 29 1 0 3.267303 -2.184010 -0.006822 30 1 0 5.316753 -1.695406 -0.844007 31 1 0 6.535359 -0.723104 -0.006065 32 1 0 5.334764 -1.629510 0.932417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0606679 0.1572508 0.1463738 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36588 -14.35893 -14.35355 -10.23479 -10.22734 Alpha occ. eigenvalues -- -10.22722 -10.20398 -10.19813 -10.18667 -10.18529 Alpha occ. eigenvalues -- -10.18525 -10.18456 -10.18392 -10.18375 -10.18314 Alpha occ. eigenvalues -- -10.18122 -10.17889 -1.00794 -0.95722 -0.85528 Alpha occ. eigenvalues -- -0.83770 -0.78202 -0.75226 -0.73870 -0.73376 Alpha occ. eigenvalues -- -0.72805 -0.68731 -0.63843 -0.60685 -0.59912 Alpha occ. eigenvalues -- -0.58026 -0.55367 -0.52975 -0.51027 -0.48821 Alpha occ. eigenvalues -- -0.47712 -0.47312 -0.45079 -0.44652 -0.43212 Alpha occ. eigenvalues -- -0.42507 -0.42259 -0.41847 -0.41293 -0.41022 Alpha occ. eigenvalues -- -0.40645 -0.39078 -0.38936 -0.36671 -0.36610 Alpha occ. eigenvalues -- -0.34929 -0.34211 -0.33330 -0.33084 -0.28785 Alpha occ. eigenvalues -- -0.24913 -0.24342 -0.23829 -0.20985 -0.18680 Alpha virt. eigenvalues -- -0.06327 0.00442 0.00865 0.02627 0.06301 Alpha virt. eigenvalues -- 0.08014 0.09960 0.10482 0.11916 0.12353 Alpha virt. eigenvalues -- 0.14780 0.15701 0.16067 0.16199 0.16441 Alpha virt. eigenvalues -- 0.16837 0.17019 0.17718 0.18718 0.18854 Alpha virt. eigenvalues -- 0.19455 0.19933 0.22025 0.24489 0.25431 Alpha virt. eigenvalues -- 0.26797 0.27484 0.29480 0.31202 0.32473 Alpha virt. eigenvalues -- 0.33453 0.34692 0.35391 0.36502 0.39712 Alpha virt. eigenvalues -- 0.42827 0.48314 0.48416 0.50121 0.50270 Alpha virt. eigenvalues -- 0.52748 0.52982 0.53337 0.53888 0.54650 Alpha virt. eigenvalues -- 0.55235 0.55930 0.56838 0.57747 0.59253 Alpha virt. eigenvalues -- 0.59366 0.59648 0.59884 0.59995 0.60484 Alpha virt. eigenvalues -- 0.61856 0.61995 0.62257 0.62981 0.63492 Alpha virt. eigenvalues -- 0.63971 0.66268 0.66997 0.67576 0.67828 Alpha virt. eigenvalues -- 0.69198 0.69756 0.71816 0.72923 0.76384 Alpha virt. eigenvalues -- 0.77756 0.78633 0.79503 0.81869 0.82219 Alpha virt. eigenvalues -- 0.82439 0.83369 0.84375 0.84651 0.84915 Alpha virt. eigenvalues -- 0.85099 0.85443 0.85724 0.87982 0.88104 Alpha virt. eigenvalues -- 0.88787 0.89779 0.91061 0.92051 0.93513 Alpha virt. eigenvalues -- 0.95091 0.95681 0.95815 0.96880 0.97173 Alpha virt. eigenvalues -- 0.99498 1.00437 1.01666 1.03284 1.05780 Alpha virt. eigenvalues -- 1.08144 1.08723 1.11799 1.14864 1.16385 Alpha virt. eigenvalues -- 1.17522 1.18421 1.19965 1.22047 1.24688 Alpha virt. eigenvalues -- 1.24995 1.26356 1.31971 1.32325 1.34340 Alpha virt. eigenvalues -- 1.34869 1.36131 1.37249 1.38406 1.41078 Alpha virt. eigenvalues -- 1.43182 1.44133 1.45821 1.47804 1.48467 Alpha virt. eigenvalues -- 1.48839 1.49926 1.51457 1.51820 1.51908 Alpha virt. eigenvalues -- 1.54749 1.59623 1.60376 1.64215 1.69719 Alpha virt. eigenvalues -- 1.76750 1.78080 1.79444 1.81364 1.82374 Alpha virt. eigenvalues -- 1.84068 1.85190 1.85317 1.89847 1.90267 Alpha virt. eigenvalues -- 1.91417 1.92365 1.94386 1.95451 1.97179 Alpha virt. eigenvalues -- 1.97869 1.98671 1.99787 2.02513 2.04183 Alpha virt. eigenvalues -- 2.05457 2.06149 2.07882 2.10944 2.12676 Alpha virt. eigenvalues -- 2.14144 2.14740 2.14867 2.15369 2.15676 Alpha virt. eigenvalues -- 2.18927 2.20627 2.20942 2.22772 2.24233 Alpha virt. eigenvalues -- 2.28518 2.29942 2.31797 2.32237 2.32341 Alpha virt. eigenvalues -- 2.34759 2.35271 2.38594 2.39055 2.48475 Alpha virt. eigenvalues -- 2.51293 2.53605 2.53993 2.54997 2.55348 Alpha virt. eigenvalues -- 2.56051 2.58962 2.60699 2.64157 2.66011 Alpha virt. eigenvalues -- 2.68186 2.70357 2.70846 2.73666 2.74670 Alpha virt. eigenvalues -- 2.75763 2.80079 2.81802 2.86006 2.90636 Alpha virt. eigenvalues -- 2.92088 2.95532 3.02459 3.10315 3.19119 Alpha virt. eigenvalues -- 3.29467 3.42334 3.44518 3.89976 4.02289 Alpha virt. eigenvalues -- 4.07437 4.09429 4.10214 4.12409 4.12623 Alpha virt. eigenvalues -- 4.16237 4.21825 4.26324 4.33555 4.33760 Alpha virt. eigenvalues -- 4.33848 4.39509 4.47935 4.71456 4.76131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965397 0.324498 -0.058479 0.003359 0.002756 -0.007055 2 N 0.324498 6.894820 0.323748 -0.044149 -0.046081 -0.030787 3 C -0.058479 0.323748 4.965256 0.373186 0.371266 0.374446 4 H 0.003359 -0.044149 0.373186 0.581028 -0.051324 -0.027466 5 H 0.002756 -0.046081 0.371266 -0.051324 0.588271 -0.029143 6 H -0.007055 -0.030787 0.374446 -0.027466 -0.029143 0.550623 7 C -0.038907 0.333789 -0.038621 -0.004966 -0.003864 0.003389 8 C -0.011120 -0.074496 0.005995 -0.000105 -0.000019 -0.000146 9 C 0.000008 0.005107 -0.000077 -0.000000 -0.000004 0.000003 10 C 0.000003 0.000203 -0.000009 -0.000009 -0.000007 -0.000000 11 C -0.000084 0.005127 0.000055 0.000174 0.000088 -0.000004 12 C 0.006035 -0.072462 -0.011111 0.004222 0.004277 0.000499 13 H -0.000056 -0.012477 0.008939 0.000209 0.000332 0.000073 14 H 0.000002 -0.000080 -0.000007 -0.000001 -0.000001 0.000000 15 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 16 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 19 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 20 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000006 -0.000086 0.000002 0.000000 0.000000 -0.000000 29 H 0.008881 -0.012559 -0.000061 -0.000003 -0.000001 -0.000003 30 H 0.372930 -0.044267 0.003380 0.000367 -0.000394 0.000269 31 H 0.374431 -0.030797 -0.007025 0.000273 0.000131 0.006729 32 H 0.371063 -0.046273 0.002760 -0.000394 0.000718 0.000136 7 8 9 10 11 12 1 C -0.038907 -0.011120 0.000008 0.000003 -0.000084 0.006035 2 N 0.333789 -0.074496 0.005107 0.000203 0.005127 -0.072462 3 C -0.038621 0.005995 -0.000077 -0.000009 0.000055 -0.011111 4 H -0.004966 -0.000105 -0.000000 -0.000009 0.000174 0.004222 5 H -0.003864 -0.000019 -0.000004 -0.000007 0.000088 0.004277 6 H 0.003389 -0.000146 0.000003 -0.000000 -0.000004 0.000499 7 C 4.490944 0.507560 -0.007394 -0.036233 -0.002682 0.493630 8 C 0.507560 5.059876 0.507451 -0.014701 -0.049549 -0.052302 9 C -0.007394 0.507451 5.001223 0.493680 -0.050301 -0.046639 10 C -0.036233 -0.014701 0.493680 4.718396 0.407930 0.003157 11 C -0.002682 -0.049549 -0.050301 0.407930 5.099760 0.477469 12 C 0.493630 -0.052302 -0.046639 0.003157 0.477469 5.089455 13 H -0.039814 0.005316 0.000606 0.002695 -0.037197 0.349855 14 H 0.003769 0.000206 0.007375 -0.045341 0.353816 -0.050953 15 N -0.000079 0.005605 -0.065540 0.307579 -0.073494 0.006612 16 N 0.000051 -0.000211 0.006153 -0.082127 -0.008275 -0.000053 17 C 0.000001 0.000005 -0.000445 0.005421 0.001273 -0.000020 18 C 0.000000 -0.000001 -0.000014 0.001570 0.000112 -0.000000 19 C -0.000000 0.000000 -0.000000 -0.000025 -0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 0.000001 0.000000 -0.000000 21 C 0.000000 -0.000000 -0.000000 0.000005 -0.000000 0.000000 22 C -0.000000 -0.000000 0.000014 -0.000456 -0.000016 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000027 -0.000038 -0.000000 24 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 26 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000100 -0.000013 0.000083 -0.000001 28 H 0.004097 -0.046463 0.336613 -0.037510 0.010705 -0.000152 29 H -0.040346 0.351639 -0.039157 0.003722 0.000285 0.005579 30 H -0.005057 0.004632 0.000169 -0.000009 0.000001 -0.000116 31 H 0.003464 0.000496 -0.000006 0.000000 0.000003 -0.000146 32 H -0.003935 0.004641 0.000083 -0.000008 -0.000002 -0.000037 13 14 15 16 17 18 1 C -0.000056 0.000002 -0.000000 0.000000 -0.000000 -0.000000 2 N -0.012477 -0.000080 0.000000 0.000000 0.000000 0.000000 3 C 0.008939 -0.000007 -0.000000 0.000000 0.000000 0.000000 4 H 0.000209 -0.000001 -0.000000 0.000000 0.000000 -0.000000 5 H 0.000332 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 6 H 0.000073 0.000000 -0.000000 0.000000 0.000000 0.000000 7 C -0.039814 0.003769 -0.000079 0.000051 0.000001 0.000000 8 C 0.005316 0.000206 0.005605 -0.000211 0.000005 -0.000001 9 C 0.000606 0.007375 -0.065540 0.006153 -0.000445 -0.000014 10 C 0.002695 -0.045341 0.307579 -0.082127 0.005421 0.001570 11 C -0.037197 0.353816 -0.073494 -0.008275 0.001273 0.000112 12 C 0.349855 -0.050953 0.006612 -0.000053 -0.000020 -0.000000 13 H 0.597636 -0.005137 -0.000107 -0.000001 0.000000 0.000000 14 H -0.005137 0.572218 -0.017636 0.028771 -0.000136 0.000074 15 N -0.000107 -0.017636 6.975150 0.230896 -0.077741 -0.009699 16 N -0.000001 0.028771 0.230896 6.997607 0.295755 -0.071768 17 C 0.000000 -0.000136 -0.077741 0.295755 4.692393 0.424897 18 C 0.000000 0.000074 -0.009699 -0.071768 0.424897 5.097183 19 C 0.000000 -0.000001 -0.000231 0.006269 0.011315 0.485412 20 C 0.000000 0.000000 0.000055 0.000003 -0.040912 -0.027266 21 C -0.000000 -0.000000 -0.000228 0.005190 -0.005888 -0.047139 22 C -0.000000 -0.000090 0.006236 -0.065893 0.501365 -0.058356 23 H 0.000000 0.000364 -0.000004 0.002157 -0.039767 0.010217 24 H 0.000000 -0.000000 0.000001 -0.000111 0.003663 0.000598 25 H 0.000000 0.000000 0.000000 0.000003 0.000425 0.004825 26 H -0.000000 0.000000 0.000004 -0.000109 0.002671 -0.038197 27 H 0.000000 0.000009 0.029199 -0.017712 -0.047666 0.354935 28 H 0.000017 -0.000097 0.001911 -0.000062 -0.000034 -0.000049 29 H -0.000167 0.000014 -0.000107 0.000001 -0.000000 -0.000000 30 H -0.000003 0.000000 -0.000000 0.000000 0.000000 -0.000000 31 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 6 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 7 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 0.000014 0.000000 0.000000 10 C -0.000025 0.000001 0.000005 -0.000456 -0.000027 -0.000000 11 C -0.000000 0.000000 -0.000000 -0.000016 -0.000038 -0.000000 12 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000001 0.000000 -0.000000 -0.000090 0.000364 -0.000000 15 N -0.000231 0.000055 -0.000228 0.006236 -0.000004 0.000001 16 N 0.006269 0.000003 0.005190 -0.065893 0.002157 -0.000111 17 C 0.011315 -0.040912 -0.005888 0.501365 -0.039767 0.003663 18 C 0.485412 -0.027266 -0.047139 -0.058356 0.010217 0.000598 19 C 4.914948 0.530952 -0.022933 -0.044515 -0.000308 0.004703 20 C 0.530952 4.864859 0.543345 -0.032713 0.005225 -0.043587 21 C -0.022933 0.543345 4.880409 0.515025 -0.048821 0.358700 22 C -0.044515 -0.032713 0.515025 5.012048 0.338740 -0.040024 23 H -0.000308 0.005225 -0.048821 0.338740 0.603626 -0.005800 24 H 0.004703 -0.043587 0.358700 -0.040024 -0.005800 0.598329 25 H -0.043520 0.359787 -0.043410 0.004710 -0.000148 -0.005541 26 H 0.357183 -0.043255 0.004503 0.000856 0.000018 -0.000190 27 H -0.053035 0.004785 0.000033 0.007122 -0.000083 0.000015 28 H -0.000001 0.000000 -0.000000 0.000001 0.000000 0.000000 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 25 26 27 28 29 30 1 C 0.000000 -0.000000 0.000000 -0.000006 0.008881 0.372930 2 N 0.000000 0.000000 0.000000 -0.000086 -0.012559 -0.044267 3 C 0.000000 0.000000 0.000000 0.000002 -0.000061 0.003380 4 H 0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000367 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000394 6 H 0.000000 0.000000 0.000000 -0.000000 -0.000003 0.000269 7 C 0.000000 0.000000 0.000000 0.004097 -0.040346 -0.005057 8 C 0.000000 -0.000000 -0.000000 -0.046463 0.351639 0.004632 9 C -0.000000 -0.000000 -0.000100 0.336613 -0.039157 0.000169 10 C 0.000000 0.000000 -0.000013 -0.037510 0.003722 -0.000009 11 C 0.000000 0.000000 0.000083 0.010705 0.000285 0.000001 12 C -0.000000 -0.000000 -0.000001 -0.000152 0.005579 -0.000116 13 H 0.000000 -0.000000 0.000000 0.000017 -0.000167 -0.000003 14 H 0.000000 0.000000 0.000009 -0.000097 0.000014 0.000000 15 N 0.000000 0.000004 0.029199 0.001911 -0.000107 -0.000000 16 N 0.000003 -0.000109 -0.017712 -0.000062 0.000001 0.000000 17 C 0.000425 0.002671 -0.047666 -0.000034 -0.000000 0.000000 18 C 0.004825 -0.038197 0.354935 -0.000049 -0.000000 -0.000000 19 C -0.043520 0.357183 -0.053035 -0.000001 -0.000000 0.000000 20 C 0.359787 -0.043255 0.004785 0.000000 -0.000000 0.000000 21 C -0.043410 0.004503 0.000033 -0.000000 -0.000000 0.000000 22 C 0.004710 0.000856 0.007122 0.000001 0.000000 -0.000000 23 H -0.000148 0.000018 -0.000083 0.000000 -0.000000 -0.000000 24 H -0.005541 -0.000190 0.000015 0.000000 0.000000 0.000000 25 H 0.600332 -0.005379 -0.000137 0.000000 -0.000000 -0.000000 26 H -0.005379 0.596780 -0.004768 0.000000 0.000000 -0.000000 27 H -0.000137 -0.004768 0.577261 0.000412 -0.000000 0.000000 28 H 0.000000 0.000000 0.000412 0.600300 -0.006343 -0.000001 29 H -0.000000 0.000000 -0.000000 -0.006343 0.600618 0.000174 30 H -0.000000 -0.000000 0.000000 -0.000001 0.000174 0.581576 31 H 0.000000 0.000000 0.000000 -0.000000 0.000069 -0.027400 32 H -0.000000 -0.000000 0.000000 -0.000001 0.000327 -0.051537 31 32 1 C 0.374431 0.371063 2 N -0.030797 -0.046273 3 C -0.007025 0.002760 4 H 0.000273 -0.000394 5 H 0.000131 0.000718 6 H 0.006729 0.000136 7 C 0.003464 -0.003935 8 C 0.000496 0.004641 9 C -0.000006 0.000083 10 C 0.000000 -0.000008 11 C 0.000003 -0.000002 12 C -0.000146 -0.000037 13 H -0.000003 -0.000001 14 H -0.000000 0.000000 15 N -0.000000 -0.000000 16 N 0.000000 0.000000 17 C -0.000000 0.000000 18 C 0.000000 -0.000000 19 C -0.000000 0.000000 20 C -0.000000 0.000000 21 C -0.000000 -0.000000 22 C 0.000000 -0.000000 23 H 0.000000 -0.000000 24 H 0.000000 0.000000 25 H 0.000000 -0.000000 26 H 0.000000 -0.000000 27 H 0.000000 0.000000 28 H -0.000000 -0.000001 29 H 0.000069 0.000327 30 H -0.027400 -0.051537 31 H 0.550654 -0.029194 32 H -0.029194 0.589055 Mulliken charges: 1 1 C -0.313656 2 N -0.472778 3 C -0.313643 4 H 0.165599 5 H 0.162999 6 H 0.158438 7 C 0.381202 8 C -0.204310 9 C -0.148810 10 C 0.272114 11 C -0.135234 12 C -0.206795 13 H 0.129283 14 H 0.152863 15 N -0.318381 16 N -0.326534 17 C 0.273425 18 C -0.127334 19 C -0.146212 20 C -0.121279 21 C -0.138791 22 C -0.144052 23 H 0.134649 24 H 0.129244 25 H 0.128052 26 H 0.129884 27 H 0.149662 28 H 0.136745 29 H 0.127439 30 H 0.165286 31 H 0.158323 32 H 0.162601 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.172555 2 N -0.472778 3 C 0.173392 7 C 0.381202 8 C -0.076871 9 C -0.012065 10 C 0.272114 11 C 0.017629 12 C -0.077512 15 N -0.318381 16 N -0.326534 17 C 0.273425 18 C 0.022329 19 C -0.016328 20 C 0.006773 21 C -0.009547 22 C -0.009403 Electronic spatial extent (au): = 7071.4985 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1000 Y= 0.1968 Z= 0.0566 Tot= 4.1051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1806 YY= -90.7155 ZZ= -104.1711 XY= 0.8801 XZ= 0.2238 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.8418 YY= -3.6931 ZZ= -17.1487 XY= 0.8801 XZ= 0.2238 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 102.3845 YYY= 0.7342 ZZZ= 0.1599 XYY= 6.5242 XXY= 4.8636 XXZ= 1.2487 XZZ= 11.5767 YZZ= 0.4955 YYZ= -0.1731 XYZ= 0.1320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7326.3536 YYYY= -757.1032 ZZZZ= -118.2094 XXXY= 22.9569 XXXZ= 3.2430 YYYX= 2.5072 YYYZ= -0.2021 ZZZX= 0.9892 ZZZY= 0.0423 XXYY= -1446.5498 XXZZ= -1576.2829 YYZZ= -161.6272 XXYZ= -0.0277 YYXZ= -0.9538 ZZXY= 2.0143 N-N= 1.052100401257D+03 E-N=-3.743171608206D+03 KE= 6.999284323388D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-31G(d)\C14H15N3\BESSELMAN\31-Dec-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H15N3 butter y ellow C1\\0,1\C,-0.0904538107,0.0127355705,0.0016741489\N,0.0104339304 ,0.0028477267,1.4510787029\C,1.3209462866,0.0275895024,2.0789013421\H, 1.4204863094,0.8715709901,2.774661382\H,1.5302313454,-0.8974586859,2.6 352535616\H,2.0851959095,0.1381128382,1.3080333666\C,-1.1270785602,-0. 1220099769,2.2212201599\C,-2.4124751081,-0.1969906791,1.6306602621\C,- 3.5464582483,-0.3153372139,2.4194635707\C,-3.4637012722,-0.3670657884, 3.8187337056\C,-2.1898497441,-0.2968189279,4.4144351371\C,-1.050949273 2,-0.1786298494,3.6399102533\H,-0.0877319496,-0.1296230402,4.134013573 \H,-2.119211358,-0.3386212029,5.4959314974\N,-4.6801598888,-0.48836372 64,4.5098157322\N,-4.5838361164,-0.5328964297,5.7711012715\C,-5.820725 4146,-0.6554721062,6.4524319193\C,-7.0795953763,-0.7266287651,5.829556 8878\C,-8.2273078474,-0.8462290928,6.6048530488\C,-8.1398566567,-0.896 4477666,8.0019581125\C,-6.8914144847,-0.8260119138,8.622726357\C,-5.73 69821469,-0.7060525876,7.8509140036\H,-4.7531484897,-0.6492018541,8.30 72145538\H,-6.817310684,-0.8644708132,9.7062794979\H,-9.0423584016,-0. 9900369449,8.6002268005\H,-9.1999000081,-0.9011506539,6.1220391444\H,- 7.1282916736,-0.6862594759,4.7471335218\H,-4.5304848228,-0.372102193,1 .9630506223\H,-2.5241551999,-0.16326929,0.5537803142\H,-0.7092908095,0 .8475874546,-0.3541235663\H,0.9062189925,0.1283261929,-0.4270038379\H, -0.5231685779,-0.9200508384,-0.3882211325\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-706.7325075\RMSD=6.939e-09\RMSF=1.048e-06\Dipole=1.280671, 0.112011,-0.9776471\Quadrupole=8.4534127,-12.580731,4.1273183,1.794892 5,-8.7994423,-1.2319955\PG=C01 [X(C14H15N3)]\\@ The archive entry for this job was punched. ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 3 hours 18 minutes 3.4 seconds. Elapsed time: 0 days 0 hours 16 minutes 36.8 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 07:06:59 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" ------------------------- C14H15N3 butter yellow C1 ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0904538107,0.0127355705,0.0016741489 N,0,0.0104339304,0.0028477267,1.4510787029 C,0,1.3209462866,0.0275895024,2.0789013421 H,0,1.4204863094,0.8715709901,2.774661382 H,0,1.5302313454,-0.8974586859,2.6352535616 H,0,2.0851959095,0.1381128382,1.3080333666 C,0,-1.1270785602,-0.1220099769,2.2212201599 C,0,-2.4124751081,-0.1969906791,1.6306602621 C,0,-3.5464582483,-0.3153372139,2.4194635707 C,0,-3.4637012722,-0.3670657884,3.8187337056 C,0,-2.1898497441,-0.2968189279,4.4144351371 C,0,-1.0509492732,-0.1786298494,3.6399102533 H,0,-0.0877319496,-0.1296230402,4.134013573 H,0,-2.119211358,-0.3386212029,5.4959314974 N,0,-4.6801598888,-0.4883637264,4.5098157322 N,0,-4.5838361164,-0.5328964297,5.7711012715 C,0,-5.8207254146,-0.6554721062,6.4524319193 C,0,-7.0795953763,-0.7266287651,5.8295568878 C,0,-8.2273078474,-0.8462290928,6.6048530488 C,0,-8.1398566567,-0.8964477666,8.0019581125 C,0,-6.8914144847,-0.8260119138,8.622726357 C,0,-5.7369821469,-0.7060525876,7.8509140036 H,0,-4.7531484897,-0.6492018541,8.3072145538 H,0,-6.817310684,-0.8644708132,9.7062794979 H,0,-9.0423584016,-0.9900369449,8.6002268005 H,0,-9.1999000081,-0.9011506539,6.1220391444 H,0,-7.1282916736,-0.6862594759,4.7471335218 H,0,-4.5304848228,-0.372102193,1.9630506223 H,0,-2.5241551999,-0.16326929,0.5537803142 H,0,-0.7092908095,0.8475874546,-0.3541235663 H,0,0.9062189925,0.1283261929,-0.4270038379 H,0,-0.5231685779,-0.9200508384,-0.3882211325 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4529 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0984 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0911 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0997 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4533 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3794 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0996 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.4166 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.4219 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3864 calculate D2E/DX2 analytically ! ! R13 R(8,29) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4027 calculate D2E/DX2 analytically ! ! R15 R(9,28) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.408 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.4043 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3824 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0846 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0837 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.2657 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4174 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4063 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4019 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.3902 calculate D2E/DX2 analytically ! ! R26 R(18,27) 1.0843 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.4007 calculate D2E/DX2 analytically ! ! R28 R(19,26) 1.0872 calculate D2E/DX2 analytically ! ! R29 R(20,21) 1.396 calculate D2E/DX2 analytically ! ! R30 R(20,25) 1.0868 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3938 calculate D2E/DX2 analytically ! ! R32 R(21,24) 1.0868 calculate D2E/DX2 analytically ! ! R33 R(22,23) 1.086 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 111.5566 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 109.2217 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 112.0386 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 107.8696 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 107.9482 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 108.0589 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.5662 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.0215 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.2629 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.6205 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 112.0787 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 109.1548 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.9807 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 107.8324 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 108.0213 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 121.3546 calculate D2E/DX2 analytically ! ! A17 A(2,7,12) 121.1003 calculate D2E/DX2 analytically ! ! A18 A(8,7,12) 117.5451 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.6317 calculate D2E/DX2 analytically ! ! A20 A(7,8,29) 120.4232 calculate D2E/DX2 analytically ! ! A21 A(9,8,29) 118.945 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 121.4978 calculate D2E/DX2 analytically ! ! A23 A(8,9,28) 120.4228 calculate D2E/DX2 analytically ! ! A24 A(10,9,28) 118.0794 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 118.2678 calculate D2E/DX2 analytically ! ! A26 A(9,10,15) 116.2955 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 125.4366 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 120.8367 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 118.6114 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 120.5519 calculate D2E/DX2 analytically ! ! A31 A(7,12,11) 121.2204 calculate D2E/DX2 analytically ! ! A32 A(7,12,13) 120.0483 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.7313 calculate D2E/DX2 analytically ! ! A34 A(10,15,16) 115.3091 calculate D2E/DX2 analytically ! ! A35 A(15,16,17) 114.5584 calculate D2E/DX2 analytically ! ! A36 A(16,17,18) 124.9318 calculate D2E/DX2 analytically ! ! A37 A(16,17,22) 115.4992 calculate D2E/DX2 analytically ! ! A38 A(18,17,22) 119.569 calculate D2E/DX2 analytically ! ! A39 A(17,18,19) 119.7593 calculate D2E/DX2 analytically ! ! A40 A(17,18,27) 118.7161 calculate D2E/DX2 analytically ! ! A41 A(19,18,27) 121.5247 calculate D2E/DX2 analytically ! ! A42 A(18,19,20) 120.5164 calculate D2E/DX2 analytically ! ! A43 A(18,19,26) 119.6842 calculate D2E/DX2 analytically ! ! A44 A(20,19,26) 119.7994 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.8369 calculate D2E/DX2 analytically ! ! A46 A(19,20,25) 120.019 calculate D2E/DX2 analytically ! ! A47 A(21,20,25) 120.144 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 119.92 calculate D2E/DX2 analytically ! ! A49 A(20,21,24) 120.1684 calculate D2E/DX2 analytically ! ! A50 A(22,21,24) 119.9116 calculate D2E/DX2 analytically ! ! A51 A(17,22,21) 120.3984 calculate D2E/DX2 analytically ! ! A52 A(17,22,23) 118.1235 calculate D2E/DX2 analytically ! ! A53 A(21,22,23) 121.4781 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) -124.1156 calculate D2E/DX2 analytically ! ! D2 D(30,1,2,7) 60.3162 calculate D2E/DX2 analytically ! ! D3 D(31,1,2,3) -4.9624 calculate D2E/DX2 analytically ! ! D4 D(31,1,2,7) 179.4693 calculate D2E/DX2 analytically ! ! D5 D(32,1,2,3) 114.7283 calculate D2E/DX2 analytically ! ! D6 D(32,1,2,7) -60.8399 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 123.9174 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -114.8105 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 4.8141 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) -60.5252 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 60.7469 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -179.6286 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) -2.165 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,12) 177.908 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) -177.7021 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,12) 2.371 calculate D2E/DX2 analytically ! ! D17 D(2,7,8,9) -179.6615 calculate D2E/DX2 analytically ! ! D18 D(2,7,8,29) 0.3773 calculate D2E/DX2 analytically ! ! D19 D(12,7,8,9) 0.2679 calculate D2E/DX2 analytically ! ! D20 D(12,7,8,29) -179.6933 calculate D2E/DX2 analytically ! ! D21 D(2,7,12,11) 179.6634 calculate D2E/DX2 analytically ! ! D22 D(2,7,12,13) -0.3688 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,11) -0.2662 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,13) 179.7016 calculate D2E/DX2 analytically ! ! D25 D(7,8,9,10) -0.1101 calculate D2E/DX2 analytically ! ! D26 D(7,8,9,28) 179.9717 calculate D2E/DX2 analytically ! ! D27 D(29,8,9,10) 179.8516 calculate D2E/DX2 analytically ! ! D28 D(29,8,9,28) -0.0665 calculate D2E/DX2 analytically ! ! D29 D(8,9,10,11) -0.0597 calculate D2E/DX2 analytically ! ! D30 D(8,9,10,15) -179.9651 calculate D2E/DX2 analytically ! ! D31 D(28,9,10,11) 179.8603 calculate D2E/DX2 analytically ! ! D32 D(28,9,10,15) -0.0451 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,12) 0.0627 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,14) -179.861 calculate D2E/DX2 analytically ! ! D35 D(15,10,11,12) 179.9586 calculate D2E/DX2 analytically ! ! D36 D(15,10,11,14) 0.0349 calculate D2E/DX2 analytically ! ! D37 D(9,10,15,16) -179.978 calculate D2E/DX2 analytically ! ! D38 D(11,10,15,16) 0.1243 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,7) 0.104 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,13) -179.8642 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,7) -179.9738 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,13) 0.058 calculate D2E/DX2 analytically ! ! D43 D(10,15,16,17) -179.9947 calculate D2E/DX2 analytically ! ! D44 D(15,16,17,18) 0.0278 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,22) -179.9748 calculate D2E/DX2 analytically ! ! D46 D(16,17,18,19) 179.9983 calculate D2E/DX2 analytically ! ! D47 D(16,17,18,27) -0.0017 calculate D2E/DX2 analytically ! ! D48 D(22,17,18,19) 0.001 calculate D2E/DX2 analytically ! ! D49 D(22,17,18,27) -179.999 calculate D2E/DX2 analytically ! ! D50 D(16,17,22,21) -179.9992 calculate D2E/DX2 analytically ! ! D51 D(16,17,22,23) 0.0023 calculate D2E/DX2 analytically ! ! D52 D(18,17,22,21) -0.0017 calculate D2E/DX2 analytically ! ! D53 D(18,17,22,23) 179.9999 calculate D2E/DX2 analytically ! ! D54 D(17,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D55 D(17,18,19,26) -179.9993 calculate D2E/DX2 analytically ! ! D56 D(27,18,19,20) -180.0 calculate D2E/DX2 analytically ! ! D57 D(27,18,19,26) 0.0007 calculate D2E/DX2 analytically ! ! D58 D(18,19,20,21) -0.0003 calculate D2E/DX2 analytically ! ! D59 D(18,19,20,25) -179.9997 calculate D2E/DX2 analytically ! ! D60 D(26,19,20,21) 179.999 calculate D2E/DX2 analytically ! ! D61 D(26,19,20,25) -0.0004 calculate D2E/DX2 analytically ! ! D62 D(19,20,21,22) -0.0004 calculate D2E/DX2 analytically ! ! D63 D(19,20,21,24) 179.9995 calculate D2E/DX2 analytically ! ! D64 D(25,20,21,22) 179.999 calculate D2E/DX2 analytically ! ! D65 D(25,20,21,24) -0.0011 calculate D2E/DX2 analytically ! ! D66 D(20,21,22,17) 0.0014 calculate D2E/DX2 analytically ! ! D67 D(20,21,22,23) 179.9998 calculate D2E/DX2 analytically ! ! D68 D(24,21,22,17) -179.9985 calculate D2E/DX2 analytically ! ! D69 D(24,21,22,23) -0.0001 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 -0.090454 0.012736 0.001674 2 7 0 0.010434 0.002848 1.451079 3 6 0 1.320946 0.027590 2.078901 4 1 0 1.420486 0.871571 2.774661 5 1 0 1.530231 -0.897459 2.635254 6 1 0 2.085196 0.138113 1.308033 7 6 0 -1.127079 -0.122010 2.221220 8 6 0 -2.412475 -0.196991 1.630660 9 6 0 -3.546458 -0.315337 2.419464 10 6 0 -3.463701 -0.367066 3.818734 11 6 0 -2.189850 -0.296819 4.414435 12 6 0 -1.050949 -0.178630 3.639910 13 1 0 -0.087732 -0.129623 4.134014 14 1 0 -2.119211 -0.338621 5.495931 15 7 0 -4.680160 -0.488364 4.509816 16 7 0 -4.583836 -0.532896 5.771101 17 6 0 -5.820725 -0.655472 6.452432 18 6 0 -7.079595 -0.726629 5.829557 19 6 0 -8.227308 -0.846229 6.604853 20 6 0 -8.139857 -0.896448 8.001958 21 6 0 -6.891414 -0.826012 8.622726 22 6 0 -5.736982 -0.706053 7.850914 23 1 0 -4.753148 -0.649202 8.307215 24 1 0 -6.817311 -0.864471 9.706279 25 1 0 -9.042358 -0.990037 8.600227 26 1 0 -9.199900 -0.901151 6.122039 27 1 0 -7.128292 -0.686259 4.747134 28 1 0 -4.530485 -0.372102 1.963051 29 1 0 -2.524155 -0.163269 0.553780 30 1 0 -0.709291 0.847587 -0.354124 31 1 0 0.906219 0.128326 -0.427004 32 1 0 -0.523169 -0.920051 -0.388221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452945 0.000000 3 C 2.511403 1.453347 0.000000 4 H 3.272613 2.120094 1.098315 0.000000 5 H 3.223479 2.126642 1.099565 1.777905 0.000000 6 H 2.540816 2.084082 1.091114 1.769406 1.772543 7 C 2.453392 1.379363 2.456717 2.789908 2.798936 8 C 2.844181 2.437760 3.766934 4.140309 4.128535 9 C 4.230521 3.700067 4.891340 5.119126 5.114510 10 C 5.108130 4.220455 5.106429 5.145833 5.159584 11 C 4.896504 3.703043 4.229143 4.133826 4.167164 12 C 3.767749 2.439355 2.846957 2.821271 2.861563 13 H 4.134792 2.687996 2.496513 2.263835 2.335307 14 H 5.867382 4.583975 4.862601 4.625942 4.670568 15 N 6.452894 5.621284 6.495293 6.486761 6.500023 16 N 7.333109 6.329055 6.986626 6.855878 6.881008 17 C 8.654178 7.710340 8.402251 8.263958 8.286493 18 C 9.130114 8.364910 9.230675 9.172678 9.184872 19 C 10.514190 9.754113 10.602686 10.521461 10.534226 20 C 11.385256 10.495237 11.200145 11.038600 11.059481 21 C 11.012679 9.987745 10.535329 10.303851 10.333395 22 C 9.695901 8.630946 9.147060 8.915525 8.947186 23 H 9.547821 8.373977 8.726085 8.428266 8.468390 24 H 11.840585 10.747962 11.189455 10.905158 10.939925 25 H 12.453002 11.577961 12.286632 12.119155 12.139569 26 H 11.012541 10.366549 11.309188 11.275641 11.282438 27 H 8.516991 7.893051 8.889244 8.910617 8.914856 28 H 4.869186 4.585046 5.866210 6.133473 6.120469 29 H 2.501740 2.693860 4.140921 4.643641 4.616234 30 H 1.098421 2.119043 3.273205 3.784947 4.122744 31 H 1.091092 2.084555 2.541989 3.326792 3.289232 32 H 1.099705 2.125911 3.222650 4.122078 3.654909 6 7 8 9 10 6 H 0.000000 7 C 3.349669 0.000000 8 C 4.521662 1.416555 0.000000 9 C 5.758161 2.435174 1.386411 0.000000 10 C 6.111389 2.841110 2.433448 1.402669 0.000000 11 C 5.302350 2.443406 2.794446 2.412600 1.408010 12 C 3.920891 1.421859 2.427174 2.781321 2.426697 13 H 3.574837 2.176942 3.416979 3.864836 3.398963 14 H 5.953386 3.428554 3.878967 3.391494 2.149757 15 N 7.510920 4.242201 3.676524 2.384280 1.404307 16 N 8.052653 4.971887 4.687312 3.515247 2.256976 17 C 9.465633 6.341771 5.922487 4.642501 3.546140 18 C 10.255991 6.986996 6.300259 4.927571 4.152997 19 C 11.634989 8.375798 7.679608 6.301562 5.539315 20 C 12.265017 9.121170 8.595672 7.252671 6.296510 21 C 11.619544 8.643059 8.327398 7.066116 5.919307 22 C 10.232711 7.299710 7.071283 5.869558 4.641249 23 H 9.816891 7.103917 7.089402 6.019400 4.678540 24 H 12.279672 9.431654 9.223000 8.006105 6.793917 25 H 13.351827 10.202786 9.651898 8.298311 7.373750 26 H 12.312925 8.999661 8.169300 6.783336 6.204389 27 H 9.868908 6.535532 5.673686 4.287792 3.793815 28 H 6.667578 3.422334 2.151072 1.086206 2.140470 29 H 4.680368 2.175748 1.083181 2.132839 3.403557 30 H 3.327954 2.783354 2.816265 4.134574 5.145376 31 H 2.097722 3.348142 3.918360 5.303353 6.112929 32 H 3.286420 2.794774 2.858002 4.170018 5.162460 11 12 13 14 15 11 C 0.000000 12 C 1.382372 0.000000 13 H 2.127320 1.083664 0.000000 14 H 1.084607 2.147463 2.454671 0.000000 15 N 2.499486 3.744842 4.621722 2.748328 0.000000 16 N 2.761783 4.141107 4.801837 2.487536 1.265742 17 C 4.179153 5.557735 6.206351 3.836208 2.258887 18 C 5.108514 6.437346 7.219241 4.986709 2.748777 19 C 6.445982 7.793375 8.536467 6.228661 4.135155 20 C 6.973698 8.354360 8.965809 6.545190 4.932656 21 C 6.332020 7.704453 8.180684 5.726108 4.681847 22 C 4.955705 6.322154 6.786873 4.332345 3.511011 23 H 4.674228 5.975905 6.281057 3.864893 3.801504 24 H 7.052605 8.397746 8.767975 6.330536 5.631350 25 H 8.059670 9.440643 10.043541 7.615179 6.000993 26 H 7.240299 8.549175 9.358371 7.130540 4.816400 27 H 4.964933 6.198203 7.089093 5.076656 2.467556 28 H 3.390210 3.867358 4.950750 4.277453 2.553807 29 H 3.877403 3.419762 4.330746 4.961813 4.517107 30 H 5.122585 4.137893 4.635154 6.133361 6.419538 31 H 5.762458 4.523773 4.675185 6.667266 7.480650 32 H 5.121694 4.129661 4.611398 6.124432 6.438765 16 17 18 19 20 16 N 0.000000 17 C 1.417438 0.000000 18 C 2.503950 1.406339 0.000000 19 C 3.750761 2.418938 1.390191 0.000000 20 C 4.213570 2.799548 2.423287 1.400740 0.000000 21 C 3.680027 2.426033 2.801265 2.420089 1.396038 22 C 2.384397 1.401900 2.426709 2.788196 2.415134 23 H 2.544418 2.140088 3.399579 3.873840 3.409414 24 H 4.536957 3.409455 3.888029 3.406944 2.157513 25 H 5.300127 3.886370 3.405647 2.160209 1.086827 26 H 4.644008 3.404165 2.147486 1.087226 2.158196 27 H 2.747050 2.149121 1.084270 2.164382 3.414868 28 H 3.811817 4.679697 4.644731 5.952951 7.054850 29 H 5.621330 6.775229 6.993084 8.343133 9.356763 30 H 7.378090 8.643793 9.016476 10.383494 11.317202 31 H 8.306288 9.653640 10.180802 11.567977 12.406814 32 H 7.387568 8.656133 9.037970 10.404917 11.331796 21 22 23 24 25 21 C 0.000000 22 C 1.393843 0.000000 23 H 2.168638 1.085988 0.000000 24 H 1.086765 2.152809 2.502896 0.000000 25 H 2.157306 3.401122 4.312696 2.487962 0.000000 26 H 3.404143 3.875419 4.961055 4.304051 2.484781 27 H 3.885339 3.401410 4.279820 4.972082 4.313034 28 H 7.080346 6.019476 6.354115 8.088856 8.049283 29 H 9.198917 7.991560 8.082097 10.133662 10.388254 30 H 11.027394 9.747519 9.675326 11.893307 12.369206 31 H 11.983800 10.646701 10.436453 12.779749 13.480201 32 H 11.034517 9.752589 9.673505 11.896145 12.384413 26 27 28 29 30 26 H 0.000000 27 H 2.495617 0.000000 28 H 6.275390 3.820787 0.000000 29 H 8.724422 6.249464 2.460694 0.000000 30 H 10.820777 8.341408 4.632328 2.267125 0.000000 31 H 12.086498 9.591069 5.959911 3.579725 1.769893 32 H 10.847558 8.369837 4.678388 2.337527 1.777737 31 32 31 H 0.000000 32 H 1.773062 0.000000 Stoichiometry C14H15N3 Framework group C1[X(C14H15N3)] Deg. of freedom 90 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 5.490999 -1.038045 0.018572 2 7 0 4.636181 0.136070 -0.023726 3 6 0 5.233672 1.460137 0.021737 4 1 0 4.932249 2.069958 -0.840561 5 1 0 4.959578 2.006090 0.935986 6 1 0 6.320269 1.363554 -0.000804 7 6 0 3.264425 -0.008276 -0.014186 8 6 0 2.658000 -1.288452 -0.009280 9 6 0 1.277484 -1.416141 -0.006737 10 6 0 0.437600 -0.292720 -0.006609 11 6 0 1.031534 0.983890 -0.007855 12 6 0 2.406614 1.125668 -0.010467 13 1 0 2.827331 2.124329 -0.009107 14 1 0 0.387324 1.856448 -0.005453 15 7 0 -0.943248 -0.548313 -0.003147 16 7 0 -1.683580 0.478337 -0.003530 17 6 0 -3.073839 0.202116 0.000111 18 6 0 -3.638980 -1.085668 0.004476 19 6 0 -5.021386 -1.232548 0.007818 20 6 0 -5.856178 -0.107740 0.006873 21 6 0 -5.297691 1.171711 0.002551 22 6 0 -3.912371 1.325586 -0.000801 23 1 0 -3.451018 2.308700 -0.004195 24 1 0 -5.940305 2.048126 0.001790 25 1 0 -6.935882 -0.231945 0.009513 26 1 0 -5.456986 -2.228692 0.011202 27 1 0 -2.977571 -1.944842 0.005145 28 1 0 0.816063 -2.399464 -0.003437 29 1 0 3.267303 -2.184010 -0.006822 30 1 0 5.316753 -1.695406 -0.844007 31 1 0 6.535359 -0.723104 -0.006065 32 1 0 5.334764 -1.629510 0.932417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0606679 0.1572508 0.1463738 Standard basis: 6-31G(d) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 536 primitive gaussians, 285 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1052.1004012567 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-13362/556583/Gau-6964.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -706.732507482 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 285 NBasis= 285 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 285 NOA= 60 NOB= 60 NVA= 225 NVB= 225 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.36D-14 1.01D-09 XBig12= 8.55D+02 2.59D+01. AX will form 48 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.36D-14 1.01D-09 XBig12= 1.12D+02 2.32D+00. 96 vectors produced by pass 2 Test12= 1.36D-14 1.01D-09 XBig12= 1.50D+00 2.02D-01. 96 vectors produced by pass 3 Test12= 1.36D-14 1.01D-09 XBig12= 5.53D-03 1.19D-02. 96 vectors produced by pass 4 Test12= 1.36D-14 1.01D-09 XBig12= 8.47D-06 2.85D-04. 76 vectors produced by pass 5 Test12= 1.36D-14 1.01D-09 XBig12= 1.05D-08 1.24D-05. 10 vectors produced by pass 6 Test12= 1.36D-14 1.01D-09 XBig12= 8.41D-12 3.13D-07. 3 vectors produced by pass 7 Test12= 1.36D-14 1.01D-09 XBig12= 5.95D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 569 with 99 vectors. Isotropic polarizability for W= 0.000000 218.58 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36589 -14.35893 -14.35355 -10.23479 -10.22734 Alpha occ. eigenvalues -- -10.22722 -10.20398 -10.19813 -10.18667 -10.18529 Alpha occ. eigenvalues -- -10.18525 -10.18456 -10.18392 -10.18375 -10.18314 Alpha occ. eigenvalues -- -10.18122 -10.17889 -1.00794 -0.95722 -0.85528 Alpha occ. eigenvalues -- -0.83770 -0.78202 -0.75226 -0.73870 -0.73376 Alpha occ. eigenvalues -- -0.72805 -0.68731 -0.63843 -0.60685 -0.59912 Alpha occ. eigenvalues -- -0.58026 -0.55367 -0.52975 -0.51027 -0.48821 Alpha occ. eigenvalues -- -0.47712 -0.47312 -0.45079 -0.44652 -0.43212 Alpha occ. eigenvalues -- -0.42507 -0.42259 -0.41847 -0.41293 -0.41022 Alpha occ. eigenvalues -- -0.40645 -0.39078 -0.38936 -0.36671 -0.36610 Alpha occ. eigenvalues -- -0.34929 -0.34211 -0.33330 -0.33084 -0.28785 Alpha occ. eigenvalues -- -0.24913 -0.24342 -0.23829 -0.20985 -0.18680 Alpha virt. eigenvalues -- -0.06327 0.00442 0.00865 0.02627 0.06301 Alpha virt. eigenvalues -- 0.08014 0.09960 0.10482 0.11916 0.12353 Alpha virt. eigenvalues -- 0.14780 0.15701 0.16067 0.16199 0.16441 Alpha virt. eigenvalues -- 0.16837 0.17019 0.17718 0.18718 0.18854 Alpha virt. eigenvalues -- 0.19455 0.19933 0.22025 0.24489 0.25431 Alpha virt. eigenvalues -- 0.26797 0.27484 0.29480 0.31202 0.32473 Alpha virt. eigenvalues -- 0.33453 0.34692 0.35391 0.36502 0.39712 Alpha virt. eigenvalues -- 0.42827 0.48314 0.48416 0.50121 0.50270 Alpha virt. eigenvalues -- 0.52748 0.52982 0.53337 0.53888 0.54650 Alpha virt. eigenvalues -- 0.55235 0.55930 0.56838 0.57747 0.59253 Alpha virt. eigenvalues -- 0.59366 0.59648 0.59884 0.59995 0.60484 Alpha virt. eigenvalues -- 0.61856 0.61995 0.62257 0.62981 0.63492 Alpha virt. eigenvalues -- 0.63971 0.66268 0.66997 0.67576 0.67828 Alpha virt. eigenvalues -- 0.69198 0.69756 0.71816 0.72923 0.76384 Alpha virt. eigenvalues -- 0.77756 0.78633 0.79503 0.81869 0.82218 Alpha virt. eigenvalues -- 0.82439 0.83369 0.84375 0.84651 0.84915 Alpha virt. eigenvalues -- 0.85099 0.85443 0.85724 0.87982 0.88104 Alpha virt. eigenvalues -- 0.88787 0.89779 0.91061 0.92051 0.93513 Alpha virt. eigenvalues -- 0.95091 0.95681 0.95815 0.96880 0.97173 Alpha virt. eigenvalues -- 0.99498 1.00437 1.01666 1.03284 1.05780 Alpha virt. eigenvalues -- 1.08144 1.08723 1.11799 1.14864 1.16385 Alpha virt. eigenvalues -- 1.17522 1.18421 1.19965 1.22047 1.24688 Alpha virt. eigenvalues -- 1.24995 1.26356 1.31971 1.32325 1.34340 Alpha virt. eigenvalues -- 1.34869 1.36131 1.37249 1.38406 1.41078 Alpha virt. eigenvalues -- 1.43182 1.44133 1.45821 1.47804 1.48467 Alpha virt. eigenvalues -- 1.48839 1.49926 1.51457 1.51820 1.51908 Alpha virt. eigenvalues -- 1.54749 1.59623 1.60376 1.64215 1.69719 Alpha virt. eigenvalues -- 1.76750 1.78080 1.79444 1.81364 1.82374 Alpha virt. eigenvalues -- 1.84068 1.85190 1.85317 1.89847 1.90267 Alpha virt. eigenvalues -- 1.91417 1.92365 1.94386 1.95451 1.97179 Alpha virt. eigenvalues -- 1.97869 1.98671 1.99787 2.02513 2.04183 Alpha virt. eigenvalues -- 2.05457 2.06149 2.07882 2.10944 2.12676 Alpha virt. eigenvalues -- 2.14144 2.14740 2.14867 2.15369 2.15676 Alpha virt. eigenvalues -- 2.18927 2.20627 2.20942 2.22772 2.24233 Alpha virt. eigenvalues -- 2.28518 2.29942 2.31797 2.32237 2.32341 Alpha virt. eigenvalues -- 2.34759 2.35271 2.38594 2.39055 2.48475 Alpha virt. eigenvalues -- 2.51293 2.53605 2.53993 2.54997 2.55348 Alpha virt. eigenvalues -- 2.56051 2.58962 2.60699 2.64157 2.66011 Alpha virt. eigenvalues -- 2.68186 2.70357 2.70846 2.73666 2.74670 Alpha virt. eigenvalues -- 2.75763 2.80079 2.81802 2.86006 2.90636 Alpha virt. eigenvalues -- 2.92088 2.95532 3.02459 3.10315 3.19119 Alpha virt. eigenvalues -- 3.29467 3.42334 3.44518 3.89976 4.02289 Alpha virt. eigenvalues -- 4.07437 4.09429 4.10214 4.12409 4.12623 Alpha virt. eigenvalues -- 4.16237 4.21825 4.26324 4.33555 4.33760 Alpha virt. eigenvalues -- 4.33848 4.39509 4.47935 4.71456 4.76131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965396 0.324498 -0.058479 0.003359 0.002756 -0.007055 2 N 0.324498 6.894823 0.323748 -0.044149 -0.046081 -0.030787 3 C -0.058479 0.323748 4.965256 0.373186 0.371266 0.374446 4 H 0.003359 -0.044149 0.373186 0.581028 -0.051324 -0.027466 5 H 0.002756 -0.046081 0.371266 -0.051324 0.588271 -0.029143 6 H -0.007055 -0.030787 0.374446 -0.027466 -0.029143 0.550623 7 C -0.038907 0.333789 -0.038621 -0.004966 -0.003864 0.003389 8 C -0.011120 -0.074496 0.005995 -0.000105 -0.000019 -0.000146 9 C 0.000008 0.005107 -0.000077 -0.000000 -0.000004 0.000003 10 C 0.000003 0.000203 -0.000009 -0.000009 -0.000007 -0.000000 11 C -0.000084 0.005127 0.000055 0.000174 0.000088 -0.000004 12 C 0.006035 -0.072462 -0.011111 0.004222 0.004277 0.000499 13 H -0.000056 -0.012477 0.008939 0.000209 0.000332 0.000073 14 H 0.000002 -0.000080 -0.000007 -0.000001 -0.000001 0.000000 15 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 16 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 19 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 20 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000006 -0.000086 0.000002 0.000000 0.000000 -0.000000 29 H 0.008881 -0.012559 -0.000061 -0.000003 -0.000001 -0.000003 30 H 0.372930 -0.044267 0.003380 0.000367 -0.000394 0.000269 31 H 0.374431 -0.030797 -0.007025 0.000273 0.000131 0.006729 32 H 0.371063 -0.046273 0.002760 -0.000394 0.000718 0.000136 7 8 9 10 11 12 1 C -0.038907 -0.011120 0.000008 0.000003 -0.000084 0.006035 2 N 0.333789 -0.074496 0.005107 0.000203 0.005127 -0.072462 3 C -0.038621 0.005995 -0.000077 -0.000009 0.000055 -0.011111 4 H -0.004966 -0.000105 -0.000000 -0.000009 0.000174 0.004222 5 H -0.003864 -0.000019 -0.000004 -0.000007 0.000088 0.004277 6 H 0.003389 -0.000146 0.000003 -0.000000 -0.000004 0.000499 7 C 4.490944 0.507560 -0.007394 -0.036233 -0.002682 0.493630 8 C 0.507560 5.059875 0.507451 -0.014701 -0.049549 -0.052302 9 C -0.007394 0.507451 5.001223 0.493679 -0.050301 -0.046639 10 C -0.036233 -0.014701 0.493679 4.718396 0.407930 0.003157 11 C -0.002682 -0.049549 -0.050301 0.407930 5.099760 0.477469 12 C 0.493630 -0.052302 -0.046639 0.003157 0.477469 5.089454 13 H -0.039814 0.005316 0.000606 0.002695 -0.037197 0.349855 14 H 0.003769 0.000206 0.007375 -0.045341 0.353816 -0.050953 15 N -0.000079 0.005605 -0.065540 0.307579 -0.073494 0.006612 16 N 0.000051 -0.000211 0.006153 -0.082127 -0.008275 -0.000053 17 C 0.000001 0.000005 -0.000445 0.005421 0.001273 -0.000020 18 C 0.000000 -0.000001 -0.000014 0.001570 0.000112 -0.000000 19 C -0.000000 0.000000 -0.000000 -0.000025 -0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 0.000001 0.000000 -0.000000 21 C 0.000000 -0.000000 -0.000000 0.000005 -0.000000 0.000000 22 C -0.000000 -0.000000 0.000014 -0.000456 -0.000016 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000027 -0.000038 -0.000000 24 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 26 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000100 -0.000013 0.000083 -0.000001 28 H 0.004097 -0.046463 0.336613 -0.037510 0.010705 -0.000152 29 H -0.040346 0.351639 -0.039157 0.003722 0.000285 0.005579 30 H -0.005057 0.004632 0.000169 -0.000009 0.000001 -0.000116 31 H 0.003464 0.000496 -0.000006 0.000000 0.000003 -0.000146 32 H -0.003935 0.004641 0.000083 -0.000008 -0.000002 -0.000037 13 14 15 16 17 18 1 C -0.000056 0.000002 -0.000000 0.000000 -0.000000 -0.000000 2 N -0.012477 -0.000080 0.000000 0.000000 0.000000 0.000000 3 C 0.008939 -0.000007 -0.000000 0.000000 0.000000 0.000000 4 H 0.000209 -0.000001 -0.000000 0.000000 0.000000 -0.000000 5 H 0.000332 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 6 H 0.000073 0.000000 -0.000000 0.000000 0.000000 0.000000 7 C -0.039814 0.003769 -0.000079 0.000051 0.000001 0.000000 8 C 0.005316 0.000206 0.005605 -0.000211 0.000005 -0.000001 9 C 0.000606 0.007375 -0.065540 0.006153 -0.000445 -0.000014 10 C 0.002695 -0.045341 0.307579 -0.082127 0.005421 0.001570 11 C -0.037197 0.353816 -0.073494 -0.008275 0.001273 0.000112 12 C 0.349855 -0.050953 0.006612 -0.000053 -0.000020 -0.000000 13 H 0.597637 -0.005137 -0.000107 -0.000001 0.000000 0.000000 14 H -0.005137 0.572218 -0.017636 0.028771 -0.000136 0.000074 15 N -0.000107 -0.017636 6.975152 0.230896 -0.077741 -0.009699 16 N -0.000001 0.028771 0.230896 6.997606 0.295755 -0.071768 17 C 0.000000 -0.000136 -0.077741 0.295755 4.692393 0.424897 18 C 0.000000 0.000074 -0.009699 -0.071768 0.424897 5.097183 19 C 0.000000 -0.000001 -0.000231 0.006269 0.011315 0.485412 20 C 0.000000 0.000000 0.000055 0.000003 -0.040912 -0.027266 21 C -0.000000 -0.000000 -0.000228 0.005190 -0.005888 -0.047139 22 C -0.000000 -0.000090 0.006236 -0.065893 0.501365 -0.058356 23 H 0.000000 0.000364 -0.000004 0.002157 -0.039767 0.010217 24 H 0.000000 -0.000000 0.000001 -0.000111 0.003663 0.000598 25 H 0.000000 0.000000 0.000000 0.000003 0.000425 0.004825 26 H -0.000000 0.000000 0.000004 -0.000109 0.002671 -0.038197 27 H 0.000000 0.000009 0.029199 -0.017712 -0.047666 0.354935 28 H 0.000017 -0.000097 0.001911 -0.000062 -0.000034 -0.000049 29 H -0.000167 0.000014 -0.000107 0.000001 -0.000000 -0.000000 30 H -0.000003 0.000000 -0.000000 0.000000 0.000000 -0.000000 31 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 6 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 7 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 9 C -0.000000 -0.000000 -0.000000 0.000014 0.000000 0.000000 10 C -0.000025 0.000001 0.000005 -0.000456 -0.000027 -0.000000 11 C -0.000000 0.000000 -0.000000 -0.000016 -0.000038 -0.000000 12 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000001 0.000000 -0.000000 -0.000090 0.000364 -0.000000 15 N -0.000231 0.000055 -0.000228 0.006236 -0.000004 0.000001 16 N 0.006269 0.000003 0.005190 -0.065893 0.002157 -0.000111 17 C 0.011315 -0.040912 -0.005888 0.501365 -0.039767 0.003663 18 C 0.485412 -0.027266 -0.047139 -0.058356 0.010217 0.000598 19 C 4.914948 0.530952 -0.022933 -0.044515 -0.000308 0.004703 20 C 0.530952 4.864858 0.543345 -0.032713 0.005225 -0.043587 21 C -0.022933 0.543345 4.880409 0.515025 -0.048821 0.358700 22 C -0.044515 -0.032713 0.515025 5.012048 0.338740 -0.040024 23 H -0.000308 0.005225 -0.048821 0.338740 0.603626 -0.005800 24 H 0.004703 -0.043587 0.358700 -0.040024 -0.005800 0.598330 25 H -0.043520 0.359787 -0.043410 0.004710 -0.000148 -0.005541 26 H 0.357183 -0.043255 0.004503 0.000856 0.000018 -0.000190 27 H -0.053035 0.004785 0.000033 0.007122 -0.000083 0.000015 28 H -0.000001 0.000000 -0.000000 0.000001 0.000000 0.000000 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 25 26 27 28 29 30 1 C 0.000000 -0.000000 0.000000 -0.000006 0.008881 0.372930 2 N 0.000000 0.000000 0.000000 -0.000086 -0.012559 -0.044267 3 C 0.000000 0.000000 0.000000 0.000002 -0.000061 0.003380 4 H 0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000367 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000394 6 H 0.000000 0.000000 0.000000 -0.000000 -0.000003 0.000269 7 C 0.000000 0.000000 0.000000 0.004097 -0.040346 -0.005057 8 C 0.000000 -0.000000 -0.000000 -0.046463 0.351639 0.004632 9 C -0.000000 -0.000000 -0.000100 0.336613 -0.039157 0.000169 10 C 0.000000 0.000000 -0.000013 -0.037510 0.003722 -0.000009 11 C 0.000000 0.000000 0.000083 0.010705 0.000285 0.000001 12 C -0.000000 -0.000000 -0.000001 -0.000152 0.005579 -0.000116 13 H 0.000000 -0.000000 0.000000 0.000017 -0.000167 -0.000003 14 H 0.000000 0.000000 0.000009 -0.000097 0.000014 0.000000 15 N 0.000000 0.000004 0.029199 0.001911 -0.000107 -0.000000 16 N 0.000003 -0.000109 -0.017712 -0.000062 0.000001 0.000000 17 C 0.000425 0.002671 -0.047666 -0.000034 -0.000000 0.000000 18 C 0.004825 -0.038197 0.354935 -0.000049 -0.000000 -0.000000 19 C -0.043520 0.357183 -0.053035 -0.000001 -0.000000 0.000000 20 C 0.359787 -0.043255 0.004785 0.000000 -0.000000 0.000000 21 C -0.043410 0.004503 0.000033 -0.000000 -0.000000 0.000000 22 C 0.004710 0.000856 0.007122 0.000001 0.000000 -0.000000 23 H -0.000148 0.000018 -0.000083 0.000000 -0.000000 -0.000000 24 H -0.005541 -0.000190 0.000015 0.000000 0.000000 0.000000 25 H 0.600332 -0.005379 -0.000137 0.000000 -0.000000 -0.000000 26 H -0.005379 0.596780 -0.004768 0.000000 0.000000 -0.000000 27 H -0.000137 -0.004768 0.577261 0.000412 -0.000000 0.000000 28 H 0.000000 0.000000 0.000412 0.600300 -0.006343 -0.000001 29 H -0.000000 0.000000 -0.000000 -0.006343 0.600618 0.000174 30 H -0.000000 -0.000000 0.000000 -0.000001 0.000174 0.581576 31 H 0.000000 0.000000 0.000000 -0.000000 0.000069 -0.027400 32 H -0.000000 -0.000000 0.000000 -0.000001 0.000327 -0.051537 31 32 1 C 0.374431 0.371063 2 N -0.030797 -0.046273 3 C -0.007025 0.002760 4 H 0.000273 -0.000394 5 H 0.000131 0.000718 6 H 0.006729 0.000136 7 C 0.003464 -0.003935 8 C 0.000496 0.004641 9 C -0.000006 0.000083 10 C 0.000000 -0.000008 11 C 0.000003 -0.000002 12 C -0.000146 -0.000037 13 H -0.000003 -0.000001 14 H -0.000000 0.000000 15 N -0.000000 -0.000000 16 N 0.000000 0.000000 17 C -0.000000 0.000000 18 C 0.000000 -0.000000 19 C -0.000000 0.000000 20 C -0.000000 0.000000 21 C -0.000000 -0.000000 22 C 0.000000 -0.000000 23 H 0.000000 -0.000000 24 H 0.000000 0.000000 25 H 0.000000 -0.000000 26 H 0.000000 -0.000000 27 H 0.000000 0.000000 28 H -0.000000 -0.000001 29 H 0.000069 0.000327 30 H -0.027400 -0.051537 31 H 0.550654 -0.029194 32 H -0.029194 0.589055 Mulliken charges: 1 1 C -0.313655 2 N -0.472780 3 C -0.313643 4 H 0.165599 5 H 0.162999 6 H 0.158438 7 C 0.381202 8 C -0.204309 9 C -0.148810 10 C 0.272114 11 C -0.135235 12 C -0.206795 13 H 0.129283 14 H 0.152863 15 N -0.318383 16 N -0.326533 17 C 0.273425 18 C -0.127334 19 C -0.146212 20 C -0.121279 21 C -0.138791 22 C -0.144052 23 H 0.134649 24 H 0.129244 25 H 0.128052 26 H 0.129884 27 H 0.149662 28 H 0.136745 29 H 0.127439 30 H 0.165286 31 H 0.158323 32 H 0.162601 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.172555 2 N -0.472780 3 C 0.173393 7 C 0.381202 8 C -0.076870 9 C -0.012065 10 C 0.272114 11 C 0.017628 12 C -0.077512 15 N -0.318383 16 N -0.326533 17 C 0.273425 18 C 0.022329 19 C -0.016328 20 C 0.006773 21 C -0.009547 22 C -0.009403 APT charges: 1 1 C 0.451768 2 N -1.185548 3 C 0.427566 4 H -0.035200 5 H -0.046007 6 H -0.014417 7 C 0.880312 8 C -0.363003 9 C 0.313392 10 C -0.512101 11 C 0.226178 12 C -0.383753 13 H 0.016298 14 H 0.063828 15 N 0.424168 16 N -0.255501 17 C 0.174155 18 C -0.089117 19 C -0.044517 20 C -0.061739 21 C 0.017522 22 C -0.083246 23 H 0.049445 24 H 0.001099 25 H 0.004670 26 H -0.002587 27 H 0.073067 28 H 0.043073 29 H 0.020614 30 H -0.042111 31 H -0.014227 32 H -0.054079 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341350 2 N -1.185548 3 C 0.331941 7 C 0.880312 8 C -0.342390 9 C 0.356466 10 C -0.512101 11 C 0.290006 12 C -0.367455 15 N 0.424168 16 N -0.255501 17 C 0.174155 18 C -0.016050 19 C -0.047104 20 C -0.057069 21 C 0.018622 22 C -0.033801 Electronic spatial extent (au): = 7071.4985 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1000 Y= 0.1968 Z= 0.0566 Tot= 4.1051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1806 YY= -90.7154 ZZ= -104.1711 XY= 0.8801 XZ= 0.2238 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.8418 YY= -3.6931 ZZ= -17.1487 XY= 0.8801 XZ= 0.2238 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 102.3841 YYY= 0.7342 ZZZ= 0.1599 XYY= 6.5243 XXY= 4.8635 XXZ= 1.2487 XZZ= 11.5767 YZZ= 0.4955 YYZ= -0.1731 XYZ= 0.1320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7326.3536 YYYY= -757.1032 ZZZZ= -118.2094 XXXY= 22.9571 XXXZ= 3.2430 YYYX= 2.5072 YYYZ= -0.2021 ZZZX= 0.9892 ZZZY= 0.0423 XXYY= -1446.5496 XXZZ= -1576.2829 YYZZ= -161.6272 XXYZ= -0.0276 YYXZ= -0.9538 ZZXY= 2.0143 N-N= 1.052100401257D+03 E-N=-3.743171614084D+03 KE= 6.999284345126D+02 Exact polarizability: 424.475 -4.206 164.367 0.175 -0.089 66.891 Approx polarizability: 595.315 -18.091 287.984 -0.635 -0.223 103.010 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 --- -5.0097 -1.2834 -0.0005 0.0002 0.0006 0.5592 Low frequencies --- 19.2765 26.4914 45.7263 Diagonal vibrational polarizability: 83.4608985 9.8001824 274.4794655 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 -- 19.2558 26.4892 45.7244 Red. masses -- 2.6292 3.3471 3.7204 Frc consts -- 0.0006 0.0014 0.0046 IR Inten -- 4.1931 0.0580 0.2773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.17 -0.00 0.00 0.17 -0.00 -0.00 0.09 2 7 0.00 0.00 -0.15 0.00 -0.00 -0.04 -0.00 -0.00 0.25 3 6 -0.00 -0.01 0.21 -0.00 0.00 -0.09 -0.00 0.01 0.01 4 1 -0.09 0.23 0.41 -0.03 -0.03 -0.10 0.17 -0.19 -0.20 5 1 0.09 -0.26 0.39 0.03 0.03 -0.10 -0.18 0.23 -0.18 6 1 -0.00 0.01 0.06 -0.00 0.00 -0.12 0.00 -0.00 0.26 7 6 0.00 0.00 -0.10 0.00 -0.00 -0.03 -0.00 -0.00 0.06 8 6 0.00 0.00 -0.08 0.00 -0.00 0.09 0.00 -0.00 -0.02 9 6 -0.00 0.00 -0.07 0.00 -0.00 0.09 0.00 -0.00 -0.12 10 6 -0.00 0.00 -0.06 -0.00 -0.00 -0.01 0.00 -0.00 -0.15 11 6 -0.00 -0.00 -0.06 -0.00 -0.00 -0.11 0.00 -0.00 -0.12 12 6 0.00 -0.00 -0.07 -0.00 -0.00 -0.13 0.00 0.00 -0.03 13 1 -0.00 0.00 -0.05 -0.00 -0.00 -0.21 0.00 -0.00 -0.02 14 1 0.00 0.00 -0.04 -0.00 -0.00 -0.19 -0.00 -0.00 -0.17 15 7 -0.00 -0.00 -0.04 -0.00 -0.00 0.01 0.00 -0.00 -0.17 16 7 -0.00 -0.00 -0.04 0.00 -0.00 0.01 0.00 -0.00 -0.13 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 18 6 -0.00 -0.00 0.05 -0.00 -0.00 -0.18 0.00 0.00 -0.01 19 6 -0.00 0.00 0.09 -0.00 -0.00 -0.18 0.00 0.00 0.11 20 6 0.00 0.00 0.07 -0.00 0.00 0.00 0.00 0.00 0.17 21 6 -0.00 0.00 0.01 0.00 0.00 0.18 0.00 0.00 0.11 22 6 -0.00 -0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.01 23 1 -0.00 -0.00 -0.07 0.00 0.00 0.31 0.00 0.00 -0.04 24 1 -0.00 -0.00 -0.01 0.00 0.00 0.32 0.00 0.00 0.16 25 1 0.00 0.00 0.09 -0.00 0.00 0.00 0.00 0.00 0.27 26 1 -0.00 0.00 0.13 -0.00 -0.00 -0.32 0.00 0.00 0.16 27 1 -0.00 -0.00 0.07 -0.00 -0.00 -0.32 0.00 0.00 -0.04 28 1 0.00 0.00 -0.05 0.00 -0.00 0.17 -0.00 -0.00 -0.16 29 1 -0.00 0.00 -0.06 -0.00 -0.00 0.17 0.00 -0.00 -0.00 30 1 -0.06 -0.22 0.35 0.00 -0.14 0.28 0.17 0.19 -0.10 31 1 -0.00 -0.01 0.01 -0.00 -0.00 0.12 0.00 0.01 0.38 32 1 0.05 0.25 0.34 -0.01 0.15 0.27 -0.17 -0.22 -0.08 4 5 6 A A A Frequencies -- 64.2503 70.1751 97.6245 Red. masses -- 4.7724 2.4271 3.7588 Frc consts -- 0.0116 0.0070 0.0211 IR Inten -- 1.8875 0.0143 0.3956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.16 0.01 -0.00 0.00 0.20 -0.00 -0.00 0.04 2 7 0.02 -0.09 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.08 3 6 0.11 -0.14 -0.01 0.00 0.00 -0.18 -0.01 0.00 0.06 4 1 0.14 -0.12 -0.01 -0.21 -0.04 -0.13 0.24 -0.09 -0.10 5 1 0.16 -0.12 -0.01 0.22 0.04 -0.14 -0.26 0.11 -0.08 6 1 0.10 -0.21 -0.03 -0.00 0.01 -0.45 -0.00 -0.00 0.38 7 6 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.06 8 6 -0.06 0.03 -0.00 0.00 -0.00 -0.11 0.00 -0.00 -0.07 9 6 -0.07 0.11 -0.00 0.00 -0.00 -0.12 -0.00 -0.00 -0.08 10 6 -0.01 0.16 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.05 11 6 0.06 0.13 0.00 -0.00 -0.00 0.11 0.00 0.00 -0.14 12 6 0.07 0.05 0.00 -0.00 -0.00 0.10 0.00 -0.00 -0.16 13 1 0.13 0.02 0.01 -0.00 -0.00 0.22 0.00 -0.00 -0.25 14 1 0.11 0.17 0.01 -0.00 -0.00 0.21 0.00 0.00 -0.19 15 7 -0.01 0.18 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.01 16 7 -0.03 0.16 0.00 0.00 -0.00 0.05 0.00 0.00 0.24 17 6 -0.02 0.07 0.00 0.00 -0.00 0.03 0.00 0.00 0.19 18 6 0.09 0.02 0.00 -0.00 -0.00 0.03 0.00 0.00 0.15 19 6 0.11 -0.12 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 20 6 0.01 -0.19 0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.18 21 6 -0.11 -0.14 0.00 0.00 0.00 -0.03 0.00 -0.00 -0.09 22 6 -0.12 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.10 23 1 -0.22 0.03 0.00 0.01 -0.00 0.01 0.00 0.00 0.15 24 1 -0.19 -0.20 -0.00 0.00 0.00 -0.05 -0.00 -0.00 -0.19 25 1 0.02 -0.29 -0.00 -0.00 0.01 -0.06 0.00 -0.00 -0.34 26 1 0.20 -0.16 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.08 27 1 0.17 0.08 0.00 -0.00 -0.00 0.05 0.00 0.00 0.23 28 1 -0.13 0.14 -0.01 0.00 -0.00 -0.21 -0.00 0.00 -0.07 29 1 -0.11 -0.00 -0.01 0.00 0.00 -0.22 0.00 -0.00 -0.07 30 1 -0.10 -0.14 0.01 0.20 -0.03 0.18 0.12 0.10 -0.07 31 1 -0.04 -0.23 0.03 0.00 0.01 0.43 -0.00 0.00 0.23 32 1 -0.12 -0.14 0.01 -0.21 0.04 0.18 -0.13 -0.11 -0.06 7 8 9 A A A Frequencies -- 158.2900 182.3241 207.6463 Red. masses -- 2.4036 4.5888 1.2272 Frc consts -- 0.0355 0.0899 0.0312 IR Inten -- 0.1833 0.9648 0.0842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.03 0.00 -0.07 -0.01 0.05 0.01 0.04 2 7 -0.00 0.00 -0.03 0.10 0.01 0.01 0.02 -0.01 -0.01 3 6 -0.01 0.00 0.04 0.24 -0.05 0.01 -0.00 0.00 -0.03 4 1 0.23 -0.04 -0.08 0.22 0.01 0.06 0.32 -0.14 -0.25 5 1 -0.27 0.05 -0.07 0.38 -0.06 0.06 -0.35 0.15 -0.23 6 1 -0.01 -0.00 0.35 0.22 -0.16 -0.10 0.01 0.01 0.41 7 6 -0.00 0.00 -0.10 0.08 0.09 -0.00 0.02 -0.02 -0.01 8 6 -0.00 -0.00 -0.13 0.06 0.10 0.00 0.01 -0.01 -0.03 9 6 0.00 -0.00 0.03 0.06 0.10 0.01 0.00 0.01 -0.04 10 6 0.00 -0.00 0.13 0.03 0.08 0.00 0.00 0.01 0.01 11 6 -0.00 0.00 0.05 0.05 0.08 -0.02 0.02 0.00 0.06 12 6 -0.00 0.00 -0.07 0.07 0.08 -0.02 0.03 -0.01 0.03 13 1 0.00 0.00 -0.11 0.07 0.09 -0.02 0.03 -0.02 0.02 14 1 -0.00 -0.00 0.08 0.06 0.09 -0.03 0.04 0.01 0.10 15 7 0.00 0.00 0.22 0.02 -0.04 0.01 -0.00 0.01 -0.01 16 7 0.00 0.00 -0.08 -0.07 -0.11 -0.00 -0.01 0.00 0.00 17 6 0.00 0.00 -0.05 -0.08 -0.14 0.00 -0.02 -0.00 -0.01 18 6 0.01 0.00 -0.06 -0.19 -0.10 0.00 -0.03 -0.00 -0.01 19 6 0.01 -0.00 -0.01 -0.21 0.01 -0.00 -0.03 0.00 0.00 20 6 0.01 -0.00 0.04 -0.14 0.07 -0.00 -0.03 0.00 0.01 21 6 0.00 -0.00 0.02 -0.04 0.03 0.00 -0.02 -0.00 -0.00 22 6 0.00 0.00 -0.05 -0.02 -0.09 0.00 -0.02 -0.00 -0.01 23 1 0.00 0.00 -0.07 0.05 -0.13 -0.00 -0.02 -0.00 -0.01 24 1 0.00 -0.00 0.04 0.04 0.08 0.00 -0.02 0.00 0.00 25 1 0.01 -0.00 0.09 -0.15 0.15 -0.00 -0.03 0.00 0.02 26 1 0.01 -0.00 -0.02 -0.29 0.05 -0.00 -0.03 0.00 0.01 27 1 0.01 0.00 -0.09 -0.27 -0.17 0.00 -0.03 -0.01 -0.01 28 1 -0.00 -0.00 0.04 0.08 0.09 0.02 -0.00 0.01 -0.07 29 1 0.00 0.00 -0.25 0.04 0.09 -0.00 -0.00 -0.02 -0.03 30 1 0.30 0.14 -0.15 0.03 0.01 -0.07 -0.17 -0.18 0.23 31 1 -0.00 0.00 0.47 0.03 -0.16 0.11 0.04 0.02 -0.33 32 1 -0.34 -0.16 -0.13 -0.13 -0.13 -0.07 0.30 0.21 0.21 10 11 12 A A A Frequencies -- 227.6400 252.7405 284.5412 Red. masses -- 3.4353 2.6590 4.7855 Frc consts -- 0.1049 0.1001 0.2283 IR Inten -- 0.1654 2.9362 1.7074 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.09 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 2 7 0.09 -0.02 0.03 -0.01 0.00 0.19 -0.00 0.00 0.11 3 6 -0.04 0.05 0.02 0.01 -0.00 -0.01 0.01 -0.00 0.00 4 1 -0.30 0.08 0.13 -0.24 -0.03 0.06 -0.15 0.00 0.06 5 1 0.10 -0.06 0.12 0.29 0.03 0.06 0.19 0.00 0.06 6 1 -0.04 0.17 -0.24 0.01 -0.01 -0.33 0.01 -0.01 -0.22 7 6 0.09 -0.10 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.01 8 6 0.04 -0.08 -0.00 -0.01 0.01 -0.12 -0.00 0.00 -0.06 9 6 0.01 -0.03 0.01 -0.00 0.00 -0.08 -0.00 -0.00 -0.03 10 6 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.08 11 6 0.08 -0.05 -0.04 -0.01 0.00 -0.07 -0.01 -0.00 -0.02 12 6 0.08 -0.10 -0.02 -0.01 0.01 -0.05 -0.01 0.00 -0.10 13 1 0.09 -0.11 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.18 14 1 0.13 -0.01 -0.06 -0.02 -0.00 -0.07 -0.01 -0.01 -0.07 15 7 -0.03 0.06 0.03 -0.00 -0.01 0.22 -0.00 -0.00 0.00 16 7 -0.04 0.06 -0.01 0.00 -0.00 -0.12 0.00 0.00 0.37 17 6 -0.07 0.06 0.00 0.01 -0.00 0.02 0.00 0.00 -0.06 18 6 -0.06 0.06 0.00 0.01 -0.00 0.03 0.00 0.00 -0.23 19 6 -0.06 0.01 -0.00 0.01 -0.00 -0.02 0.00 0.00 -0.00 20 6 -0.11 -0.03 -0.01 0.01 0.00 -0.04 0.00 -0.00 0.21 21 6 -0.13 -0.02 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.08 22 6 -0.13 0.03 0.00 0.01 -0.00 0.03 -0.00 0.00 -0.20 23 1 -0.18 0.06 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.24 24 1 -0.15 -0.03 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.09 25 1 -0.10 -0.06 -0.01 0.01 0.00 -0.09 0.00 -0.00 0.51 26 1 -0.02 -0.01 -0.01 0.01 0.00 -0.05 0.01 -0.00 0.06 27 1 -0.04 0.07 0.00 0.01 -0.00 0.03 0.00 0.00 -0.31 28 1 0.00 -0.03 0.03 -0.00 -0.00 -0.08 0.00 -0.01 -0.08 29 1 0.01 -0.11 -0.01 -0.01 0.01 -0.13 0.00 0.00 -0.09 30 1 0.44 0.16 -0.11 -0.38 -0.10 0.15 -0.15 -0.02 0.05 31 1 0.21 0.24 0.15 -0.02 -0.02 -0.48 -0.00 -0.00 -0.19 32 1 0.23 -0.04 -0.10 0.36 0.10 0.14 0.15 0.02 0.04 13 14 15 A A A Frequencies -- 308.9816 398.0124 414.5586 Red. masses -- 3.9044 5.0524 3.8551 Frc consts -- 0.2196 0.4716 0.3904 IR Inten -- 0.2841 0.1220 4.6858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 -0.02 -0.01 -0.01 0.23 0.09 0.00 2 7 0.04 0.09 -0.01 -0.00 0.00 -0.16 0.03 -0.02 -0.02 3 6 0.23 0.01 -0.00 -0.01 0.00 -0.02 0.18 -0.08 -0.00 4 1 0.39 0.04 -0.03 0.14 0.02 -0.06 0.32 -0.03 -0.01 5 1 0.27 0.08 -0.03 -0.18 -0.02 -0.06 0.24 -0.03 -0.01 6 1 0.22 -0.16 0.07 -0.01 0.01 0.19 0.17 -0.22 0.05 7 6 0.03 0.09 -0.00 0.00 0.00 0.16 -0.04 0.00 0.01 8 6 0.08 0.05 0.00 0.01 -0.00 0.05 -0.13 0.03 -0.00 9 6 0.08 -0.11 -0.00 0.01 -0.00 -0.08 -0.14 0.04 0.00 10 6 -0.02 -0.18 0.00 0.01 -0.00 -0.22 -0.15 0.02 -0.01 11 6 -0.07 -0.16 0.01 0.01 -0.00 -0.27 -0.13 0.01 -0.01 12 6 -0.08 0.00 0.00 0.01 0.00 0.28 -0.10 -0.02 0.02 13 1 -0.17 0.05 -0.01 0.01 0.00 0.47 -0.10 -0.01 0.02 14 1 -0.14 -0.21 0.02 0.00 -0.01 -0.39 -0.09 0.04 -0.03 15 7 -0.07 -0.08 -0.00 0.01 0.00 0.24 -0.12 -0.03 0.01 16 7 0.02 0.01 -0.01 0.01 0.00 0.05 -0.09 -0.01 0.00 17 6 -0.03 0.14 -0.00 0.00 0.00 0.10 -0.02 -0.03 0.00 18 6 0.02 0.13 0.00 -0.00 0.01 -0.07 0.05 -0.05 -0.00 19 6 0.04 0.01 0.00 -0.00 0.00 -0.03 0.07 -0.03 0.00 20 6 -0.04 -0.05 -0.00 -0.01 -0.00 0.09 0.12 0.02 0.00 21 6 -0.11 -0.02 0.00 -0.01 -0.00 -0.06 0.08 0.03 -0.00 22 6 -0.11 0.10 0.00 -0.01 0.00 -0.05 0.07 0.01 0.00 23 1 -0.21 0.15 0.01 -0.01 0.00 -0.13 0.14 -0.02 0.00 24 1 -0.17 -0.06 0.00 -0.01 -0.00 -0.15 0.06 0.02 -0.01 25 1 -0.03 -0.12 -0.01 -0.01 -0.00 0.17 0.12 0.03 0.00 26 1 0.13 -0.03 -0.00 0.00 -0.00 -0.10 0.01 -0.00 0.00 27 1 0.08 0.18 0.01 -0.01 0.00 -0.20 0.08 -0.03 -0.01 28 1 0.22 -0.18 -0.01 0.01 -0.00 -0.01 -0.14 0.04 0.00 29 1 0.14 0.09 0.00 0.01 0.00 0.02 -0.15 0.01 -0.02 30 1 -0.15 0.00 0.02 0.08 -0.04 -0.01 0.41 0.06 -0.01 31 1 -0.04 -0.12 -0.02 -0.01 -0.02 0.12 0.16 0.30 0.05 32 1 -0.12 0.04 0.02 -0.15 0.03 -0.01 0.32 0.05 -0.01 16 17 18 A A A Frequencies -- 421.6257 441.9968 472.3240 Red. masses -- 3.0623 3.5367 4.1176 Frc consts -- 0.3207 0.4071 0.5412 IR Inten -- 0.0081 0.0262 4.0293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.16 -0.14 0.00 2 7 -0.00 0.00 0.01 -0.00 -0.00 0.04 0.03 -0.16 0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.17 -0.13 -0.00 4 1 -0.01 -0.00 -0.00 0.00 -0.04 -0.03 -0.31 -0.20 0.00 5 1 0.00 0.01 -0.00 -0.01 0.04 -0.03 -0.30 -0.19 -0.01 6 1 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.15 0.11 -0.01 7 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.14 -0.00 8 6 0.00 -0.00 -0.03 0.00 0.00 -0.26 0.04 0.18 0.00 9 6 0.00 -0.00 0.03 0.00 -0.00 0.27 0.08 0.07 -0.00 10 6 0.00 -0.00 0.01 0.00 -0.00 0.07 0.00 -0.01 -0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.15 -0.07 0.04 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.17 -0.05 0.16 -0.00 13 1 0.00 0.00 0.02 -0.00 0.00 0.30 -0.16 0.21 0.00 14 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.39 -0.14 -0.01 0.01 15 7 0.00 0.00 0.00 0.00 -0.00 -0.12 0.00 -0.14 0.00 16 7 0.00 -0.00 -0.03 0.00 -0.00 0.03 0.03 -0.12 -0.00 17 6 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.00 0.07 0.00 18 6 -0.00 -0.00 -0.20 -0.00 0.00 0.03 0.01 0.08 -0.00 19 6 0.00 0.00 0.23 -0.00 0.00 -0.00 0.03 0.01 -0.00 20 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.03 -0.01 -0.03 0.00 21 6 -0.00 -0.00 -0.19 -0.00 -0.00 0.04 -0.04 -0.01 -0.00 22 6 -0.00 0.00 0.23 -0.00 0.00 -0.01 -0.03 0.07 -0.00 23 1 -0.00 0.00 0.48 -0.00 0.00 0.01 -0.10 0.10 -0.00 24 1 -0.00 -0.00 -0.42 -0.00 -0.00 0.10 -0.08 -0.04 -0.00 25 1 -0.00 -0.00 -0.08 -0.00 -0.00 -0.04 -0.01 -0.06 0.00 26 1 0.00 0.00 0.46 0.00 -0.00 0.02 0.08 -0.02 -0.00 27 1 -0.00 -0.00 -0.43 -0.00 0.00 0.11 0.05 0.11 -0.00 28 1 0.00 -0.00 0.05 0.01 -0.00 0.51 0.18 0.02 -0.00 29 1 0.00 0.00 -0.04 0.00 0.00 -0.46 0.12 0.24 0.01 30 1 -0.01 -0.00 0.00 -0.07 -0.04 0.05 0.26 -0.15 -0.00 31 1 -0.00 -0.00 -0.01 -0.00 -0.01 -0.09 0.11 0.04 -0.00 32 1 0.01 0.00 0.00 0.06 0.03 0.05 0.26 -0.15 0.01 19 20 21 A A A Frequencies -- 512.4258 532.9093 544.0477 Red. masses -- 2.8245 4.1849 5.3075 Frc consts -- 0.4370 0.7002 0.9256 IR Inten -- 0.2230 27.7725 11.1095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.05 -0.15 -0.00 0.05 -0.11 0.00 2 7 0.01 0.00 0.07 0.16 0.04 -0.00 0.07 -0.04 -0.00 3 6 0.00 0.01 0.01 -0.05 0.18 0.00 -0.06 0.00 -0.00 4 1 -0.02 -0.03 -0.01 -0.21 0.10 0.01 -0.17 -0.05 0.00 5 1 0.01 0.04 -0.01 -0.18 0.11 0.00 -0.16 -0.04 -0.01 6 1 0.00 0.01 -0.00 -0.02 0.41 -0.01 -0.04 0.18 0.00 7 6 0.01 -0.00 -0.19 0.16 -0.03 0.00 0.04 0.13 -0.00 8 6 -0.00 0.00 -0.02 0.01 0.04 0.00 0.03 0.14 0.00 9 6 -0.00 0.00 0.10 -0.02 0.11 -0.01 0.04 -0.13 -0.00 10 6 -0.01 -0.00 -0.14 -0.12 0.03 0.00 -0.04 -0.14 -0.00 11 6 -0.00 -0.00 0.08 0.03 -0.03 -0.00 -0.01 -0.19 -0.00 12 6 0.00 -0.00 -0.01 0.07 -0.11 0.00 -0.03 0.08 0.00 13 1 -0.00 -0.00 0.30 0.01 -0.08 0.01 -0.23 0.16 0.01 14 1 0.01 -0.00 0.38 0.17 0.08 -0.01 -0.12 -0.27 0.00 15 7 -0.01 -0.00 -0.02 -0.15 -0.08 0.01 -0.09 0.26 0.00 16 7 -0.01 0.00 -0.07 -0.15 -0.09 0.01 -0.07 0.27 0.00 17 6 -0.00 -0.00 0.21 -0.11 0.01 -0.02 -0.02 -0.10 -0.01 18 6 0.00 -0.00 0.00 0.03 -0.03 -0.00 0.01 -0.15 -0.00 19 6 0.00 -0.00 -0.09 0.07 -0.05 0.01 -0.02 -0.01 0.00 20 6 0.01 0.00 0.14 0.14 0.00 -0.01 0.03 0.05 -0.01 21 6 0.00 0.00 -0.10 0.03 0.06 0.01 0.05 0.03 0.00 22 6 0.00 0.00 0.01 0.01 0.09 -0.00 0.04 -0.12 -0.00 23 1 0.01 -0.00 -0.20 0.09 0.05 0.02 0.16 -0.18 0.01 24 1 -0.00 0.00 -0.34 -0.06 -0.00 0.03 0.12 0.08 0.02 25 1 0.01 0.00 0.18 0.14 -0.01 -0.02 0.03 0.08 -0.01 26 1 -0.00 -0.00 -0.33 0.01 -0.03 0.03 -0.14 0.04 0.02 27 1 0.00 -0.00 -0.24 0.14 0.05 0.02 -0.05 -0.20 0.01 28 1 0.00 0.00 0.40 0.04 0.08 -0.01 0.26 -0.23 0.00 29 1 -0.00 0.00 0.27 -0.13 -0.05 0.01 0.14 0.21 0.01 30 1 -0.03 0.03 -0.01 -0.27 -0.09 0.00 0.02 -0.10 0.00 31 1 0.00 -0.01 -0.01 0.03 -0.42 -0.01 0.05 -0.13 -0.01 32 1 0.02 -0.04 -0.01 -0.24 -0.10 -0.00 0.03 -0.10 0.00 22 23 24 A A A Frequencies -- 561.4046 629.2990 640.9434 Red. masses -- 2.5922 6.4546 5.6148 Frc consts -- 0.4814 1.5060 1.3590 IR Inten -- 11.0536 0.3044 5.1158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.02 -0.03 0.00 0.07 -0.15 0.00 2 7 0.01 0.00 -0.04 0.04 0.00 -0.00 0.14 0.01 -0.01 3 6 -0.00 0.00 -0.00 0.01 0.04 0.00 0.04 0.15 0.00 4 1 -0.01 0.03 0.02 -0.02 0.03 0.00 -0.06 0.10 0.00 5 1 -0.01 -0.03 0.02 -0.02 0.03 0.00 -0.06 0.11 -0.00 6 1 -0.00 0.02 -0.02 0.01 0.09 0.00 0.06 0.30 0.00 7 6 0.01 0.00 0.17 0.01 0.02 0.00 0.05 -0.04 0.00 8 6 0.00 0.00 -0.03 -0.07 0.04 0.00 -0.04 0.00 0.00 9 6 0.00 0.00 -0.00 -0.07 -0.03 -0.00 -0.06 0.11 -0.00 10 6 -0.00 -0.00 0.18 -0.02 -0.02 0.00 -0.09 0.04 0.00 11 6 0.00 -0.00 -0.01 0.02 -0.04 -0.00 -0.20 0.04 -0.00 12 6 0.00 -0.00 -0.02 0.01 0.01 0.00 -0.17 -0.13 0.00 13 1 -0.00 0.00 -0.42 -0.03 0.03 -0.00 -0.20 -0.12 -0.00 14 1 0.00 -0.00 -0.35 0.01 -0.04 -0.00 -0.14 0.08 -0.00 15 7 -0.00 0.00 -0.09 -0.01 0.04 -0.00 0.03 -0.03 -0.00 16 7 -0.00 0.00 -0.10 0.05 0.06 -0.00 0.17 0.07 -0.00 17 6 -0.00 -0.00 0.16 0.03 0.13 -0.00 0.21 -0.01 -0.00 18 6 0.00 -0.00 0.03 -0.25 0.18 0.00 0.04 0.08 -0.00 19 6 0.00 -0.00 -0.08 -0.24 -0.24 0.00 0.00 0.17 -0.00 20 6 0.00 0.00 0.12 -0.03 -0.14 0.00 -0.21 0.00 0.00 21 6 0.00 0.00 -0.09 0.29 -0.24 -0.00 -0.01 -0.11 0.00 22 6 0.00 0.00 0.05 0.23 0.17 -0.00 0.02 -0.20 0.00 23 1 0.00 -0.00 -0.13 0.06 0.25 -0.00 -0.12 -0.13 0.00 24 1 -0.00 0.00 -0.33 0.21 -0.30 0.00 0.19 0.04 -0.00 25 1 0.00 0.00 0.13 -0.08 0.29 -0.00 -0.20 -0.04 0.00 26 1 -0.00 -0.00 -0.32 -0.07 -0.31 0.00 0.14 0.11 -0.00 27 1 0.00 -0.00 -0.17 -0.18 0.24 -0.00 -0.16 -0.08 0.00 28 1 0.01 -0.00 -0.32 -0.05 -0.03 -0.00 -0.10 0.14 -0.00 29 1 -0.00 0.00 -0.42 -0.07 0.04 -0.00 -0.17 -0.09 -0.00 30 1 -0.00 -0.04 0.02 -0.01 -0.02 0.00 -0.05 -0.12 0.00 31 1 0.00 -0.02 -0.02 0.03 -0.07 0.00 0.12 -0.31 0.00 32 1 -0.02 0.03 0.02 -0.01 -0.03 -0.00 -0.04 -0.12 -0.00 25 26 27 A A A Frequencies -- 654.4207 703.6398 741.8264 Red. masses -- 7.0222 2.0308 3.6630 Frc consts -- 1.7719 0.5924 1.1877 IR Inten -- 1.1722 21.8428 7.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 2 7 -0.04 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 3 6 -0.02 -0.09 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 4 1 0.01 -0.07 -0.00 0.00 -0.01 -0.00 0.00 0.04 0.02 5 1 0.01 -0.07 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 6 1 -0.02 -0.13 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 7 6 -0.00 -0.08 0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.29 8 6 0.35 -0.16 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.13 9 6 0.32 0.17 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.14 10 6 0.02 0.07 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.28 11 6 -0.27 0.13 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.14 12 6 -0.24 -0.18 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.14 13 1 -0.13 -0.23 -0.00 0.00 -0.00 0.08 -0.00 0.00 -0.40 14 1 -0.23 0.15 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.34 15 7 -0.01 0.11 -0.00 -0.00 0.00 0.01 0.00 0.00 0.04 16 7 -0.07 0.09 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 17 6 -0.08 0.01 0.00 -0.00 -0.00 -0.13 -0.00 -0.00 0.00 18 6 -0.05 -0.04 0.00 0.00 0.00 0.09 -0.00 -0.00 -0.01 19 6 -0.05 -0.11 0.00 -0.00 -0.00 -0.15 -0.00 -0.00 -0.02 20 6 0.08 -0.01 -0.00 0.00 0.00 0.09 0.00 0.00 -0.02 21 6 0.05 0.02 -0.00 -0.00 -0.00 -0.16 -0.00 0.00 -0.02 22 6 0.03 0.08 -0.00 0.00 0.00 0.10 -0.00 0.00 -0.01 23 1 0.08 0.05 -0.00 0.00 0.00 0.52 0.00 0.00 0.14 24 1 -0.02 -0.04 0.00 0.00 0.00 0.15 -0.00 0.00 0.21 25 1 0.07 0.08 -0.00 0.00 0.00 0.58 0.00 0.00 0.23 26 1 -0.11 -0.08 0.00 0.00 0.00 0.15 -0.00 -0.00 0.20 27 1 0.02 0.02 -0.00 0.00 0.00 0.50 0.00 0.00 0.13 28 1 0.28 0.19 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.32 29 1 0.30 -0.19 0.00 0.00 0.00 0.08 -0.00 -0.00 -0.44 30 1 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.04 0.02 31 1 -0.03 0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.03 0.02 28 29 30 A A A Frequencies -- 750.3895 789.2852 815.1512 Red. masses -- 5.1431 1.7814 1.2584 Frc consts -- 1.7063 0.6538 0.4927 IR Inten -- 1.0855 20.9254 2.0881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.18 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 7 -0.07 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 3 6 -0.07 -0.20 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.01 -0.16 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 5 1 -0.02 -0.16 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 6 1 -0.09 -0.28 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 7 6 0.09 0.00 0.01 -0.00 -0.00 -0.04 -0.00 0.00 0.02 8 6 0.06 0.16 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 -0.10 9 6 0.07 0.20 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 10 6 -0.15 -0.01 -0.01 0.00 0.00 0.04 -0.00 0.00 0.01 11 6 0.12 -0.13 0.00 -0.00 0.00 -0.01 0.00 0.00 0.05 12 6 0.11 -0.14 -0.00 -0.00 0.00 0.02 0.00 0.00 0.08 13 1 0.04 -0.11 -0.02 0.00 0.00 -0.02 -0.00 0.00 -0.53 14 1 0.36 0.04 0.01 -0.00 0.00 -0.08 -0.00 0.00 -0.29 15 7 -0.18 -0.06 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 16 7 -0.02 0.04 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.01 17 6 0.08 0.01 0.00 0.00 0.00 0.19 0.00 0.00 0.01 18 6 0.03 0.07 -0.00 -0.00 -0.00 -0.07 0.00 0.00 -0.00 19 6 0.03 0.11 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.10 -0.01 -0.00 -0.00 -0.00 -0.12 -0.00 -0.00 -0.00 21 6 0.07 -0.11 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 22 6 0.06 -0.11 -0.00 -0.00 -0.00 -0.07 0.00 -0.00 -0.00 23 1 -0.01 -0.08 0.00 0.00 0.00 0.06 0.00 -0.00 -0.00 24 1 0.21 -0.01 0.01 0.00 0.00 0.55 0.00 0.00 0.02 25 1 -0.10 0.01 0.01 0.00 0.00 0.59 -0.00 0.00 0.02 26 1 0.15 0.05 0.01 0.00 0.00 0.51 0.00 0.00 0.01 27 1 -0.08 -0.00 0.00 0.00 0.00 0.03 -0.00 0.00 -0.01 28 1 0.30 0.10 0.01 -0.00 -0.00 -0.10 0.00 0.00 0.37 29 1 -0.03 0.09 -0.02 -0.00 -0.00 -0.05 0.00 0.00 0.69 30 1 -0.05 0.16 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 31 1 -0.14 0.26 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 32 1 -0.05 0.16 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 840.9551 846.8303 863.4649 Red. masses -- 1.7589 6.4622 1.2478 Frc consts -- 0.7329 2.7304 0.5481 IR Inten -- 53.3995 3.6182 0.0151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.03 0.06 -0.00 0.00 -0.00 0.00 2 7 0.00 0.00 -0.04 0.01 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.02 -0.06 -0.00 -0.00 0.00 0.00 4 1 0.01 0.00 -0.01 -0.01 -0.06 -0.00 -0.00 0.00 0.00 5 1 -0.01 -0.00 -0.01 -0.02 -0.05 -0.01 0.00 -0.00 0.00 6 1 0.00 0.00 0.04 -0.02 -0.07 0.01 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.15 0.06 0.01 0.01 -0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.10 -0.13 0.23 -0.01 0.00 -0.00 0.00 9 6 0.00 -0.00 -0.04 -0.06 0.17 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.11 0.01 0.00 0.01 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.06 -0.01 -0.17 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.13 -0.07 -0.25 -0.01 0.00 0.00 0.00 13 1 0.01 0.00 0.73 -0.22 -0.19 0.05 -0.00 0.00 -0.01 14 1 -0.00 0.00 0.31 0.09 -0.11 0.02 -0.00 0.00 -0.00 15 7 -0.00 -0.00 -0.03 0.21 0.01 -0.00 -0.00 0.00 0.00 16 7 -0.00 -0.00 -0.01 0.26 0.04 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.01 -0.04 -0.15 0.00 -0.00 -0.00 -0.07 19 6 0.00 0.00 -0.00 -0.10 -0.19 0.00 -0.00 -0.00 -0.08 20 6 -0.00 -0.00 -0.01 0.11 0.02 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 -0.14 0.17 -0.00 0.00 0.00 0.07 22 6 0.00 -0.00 -0.00 -0.08 0.11 -0.00 0.00 0.00 0.07 23 1 0.00 -0.00 -0.03 -0.06 0.12 -0.00 -0.00 -0.00 -0.48 24 1 0.01 -0.00 0.03 -0.33 0.04 0.00 -0.00 -0.00 -0.51 25 1 -0.00 0.00 0.06 0.11 0.01 0.00 0.00 0.00 0.02 26 1 0.01 0.00 0.04 -0.33 -0.10 0.00 0.00 0.00 0.54 27 1 -0.00 0.00 -0.01 -0.01 -0.14 -0.00 0.00 0.00 0.45 28 1 0.00 -0.00 0.20 0.02 0.15 0.02 -0.00 -0.00 0.00 29 1 0.01 -0.00 0.51 -0.27 0.14 0.04 0.00 -0.00 -0.01 30 1 0.01 -0.00 -0.00 -0.03 0.06 -0.00 -0.00 -0.00 0.00 31 1 0.00 -0.00 0.03 -0.03 0.06 0.00 -0.00 -0.00 -0.00 32 1 -0.01 0.00 -0.00 -0.03 0.05 -0.01 0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 941.0661 944.1692 965.3164 Red. masses -- 7.2061 1.4279 1.3088 Frc consts -- 3.7600 0.7500 0.7186 IR Inten -- 0.3621 4.1091 0.6819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 7 -0.01 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 1 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 6 1 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.08 0.15 0.00 0.00 -0.00 0.01 0.00 0.00 0.08 9 6 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.14 10 6 0.14 0.06 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 11 6 -0.01 -0.17 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 12 6 -0.10 -0.21 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 13 1 -0.24 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.00 0.12 14 1 -0.15 -0.27 0.00 0.00 0.00 0.02 0.00 0.00 -0.20 15 7 0.29 0.23 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 16 7 -0.29 -0.23 0.00 0.00 0.00 0.02 0.00 0.00 -0.00 17 6 -0.13 -0.06 -0.00 0.00 0.00 -0.08 0.00 0.00 0.01 18 6 0.01 0.16 0.00 0.00 -0.00 0.08 0.00 -0.00 -0.00 19 6 0.10 0.16 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 20 6 -0.06 -0.04 -0.00 -0.00 -0.00 -0.11 0.00 0.00 0.01 21 6 0.09 -0.09 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.03 0.00 0.00 0.00 0.00 0.11 -0.00 -0.00 -0.01 23 1 0.11 -0.04 -0.01 -0.00 -0.00 -0.56 -0.00 0.00 0.03 24 1 0.14 -0.06 -0.00 -0.00 0.00 -0.04 -0.00 0.00 0.00 25 1 -0.04 -0.11 0.01 0.00 0.00 0.65 -0.00 0.00 -0.03 26 1 0.32 0.07 -0.00 -0.00 -0.00 -0.22 -0.00 -0.00 0.02 27 1 0.16 0.29 -0.01 -0.00 -0.00 -0.41 -0.00 -0.00 0.01 28 1 -0.03 0.03 0.00 0.00 0.00 0.05 0.01 0.00 0.85 29 1 -0.06 0.17 -0.00 0.00 -0.00 -0.04 0.00 0.00 -0.44 30 1 0.04 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 31 1 -0.01 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 32 1 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 970.8470 981.2003 988.5357 Red. masses -- 3.0904 1.3298 1.3154 Frc consts -- 1.7162 0.7543 0.7574 IR Inten -- 33.1254 0.0018 1.1877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.19 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 7 0.20 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.20 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.27 -0.30 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 5 1 -0.26 -0.26 -0.03 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 6 1 0.01 0.19 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 7 6 0.16 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 9 6 -0.08 -0.09 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 10 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.05 11 6 -0.09 0.07 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.14 12 6 -0.03 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.07 13 1 -0.15 0.11 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.44 14 1 -0.21 -0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.85 15 7 0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 16 7 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 18 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.08 -0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 0.00 0.05 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 0.04 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 -0.10 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.09 0.00 0.00 -0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.53 0.00 0.00 0.01 24 1 -0.00 -0.00 -0.00 0.00 0.00 0.59 0.00 0.00 0.01 25 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.23 -0.00 -0.00 -0.02 26 1 0.01 0.00 0.00 -0.00 -0.00 -0.28 0.00 0.00 0.02 27 1 0.01 0.01 -0.00 0.00 0.00 0.46 0.00 0.00 -0.01 28 1 -0.20 -0.04 0.04 -0.00 0.00 0.01 -0.00 -0.00 0.21 29 1 -0.10 -0.13 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.10 30 1 -0.33 0.24 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 31 1 0.05 -0.18 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.31 0.20 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1002.2938 1017.0326 1021.0182 Red. masses -- 1.2671 5.9487 2.7364 Frc consts -- 0.7500 3.6253 1.6808 IR Inten -- 0.6901 0.1907 0.1841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 2 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 6 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.03 0.17 -0.00 9 6 0.00 0.00 0.00 0.00 0.04 -0.00 -0.01 -0.21 0.00 10 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 11 6 0.00 -0.00 0.00 0.01 -0.04 -0.00 -0.04 0.22 0.00 12 6 0.00 0.00 -0.00 -0.00 0.03 0.00 0.01 -0.17 -0.00 13 1 0.00 -0.00 0.01 -0.05 0.05 0.00 0.31 -0.30 -0.00 14 1 -0.00 0.00 -0.02 -0.05 -0.08 0.00 0.24 0.42 -0.00 15 7 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 -0.01 0.00 16 7 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.00 0.01 0.00 17 6 -0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 0.08 0.20 -0.33 0.00 0.02 -0.03 0.00 19 6 -0.00 -0.00 -0.09 0.03 0.07 -0.00 0.00 0.01 -0.00 20 6 0.00 0.00 0.06 -0.35 -0.04 0.00 -0.03 -0.00 0.00 21 6 -0.00 -0.00 -0.05 0.03 -0.07 0.00 0.01 -0.01 0.00 22 6 0.00 0.00 0.03 0.14 0.37 -0.00 0.01 0.03 -0.00 23 1 -0.00 -0.00 -0.25 0.03 0.43 -0.00 -0.00 0.03 -0.00 24 1 0.00 0.00 0.36 -0.03 -0.10 0.00 0.01 -0.01 -0.00 25 1 -0.00 -0.00 -0.39 -0.36 -0.04 0.00 -0.03 0.01 0.00 26 1 0.00 0.00 0.58 -0.02 0.08 -0.00 -0.01 0.01 -0.00 27 1 -0.00 -0.00 -0.55 0.11 -0.42 0.00 0.01 -0.04 0.00 28 1 0.00 -0.00 -0.01 -0.05 0.06 -0.00 0.31 -0.36 0.00 29 1 0.00 0.00 0.00 -0.04 -0.06 0.00 0.24 0.36 -0.00 30 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 31 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 32 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 43 44 45 A A A Frequencies -- 1048.5597 1092.0947 1105.2821 Red. masses -- 2.0724 1.5259 1.4775 Frc consts -- 1.3425 1.0723 1.0635 IR Inten -- 5.8785 29.2379 6.3823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.13 0.02 -0.00 0.00 -0.00 -0.00 2 7 0.00 0.00 -0.00 0.01 -0.10 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.12 0.04 0.00 -0.00 -0.00 -0.00 4 1 -0.00 -0.00 0.00 -0.26 -0.12 0.03 0.00 0.00 0.00 5 1 -0.00 -0.00 -0.00 -0.25 -0.08 -0.04 0.00 -0.00 0.00 6 1 0.00 0.00 -0.00 0.17 0.55 0.01 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 10 6 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 1 -0.01 -0.01 0.00 0.02 0.02 0.00 0.04 0.03 -0.00 15 7 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 16 7 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.04 0.00 18 6 -0.05 -0.06 0.00 -0.00 -0.00 0.00 -0.09 0.03 0.00 19 6 0.00 0.17 -0.00 -0.00 -0.00 0.00 0.04 0.05 -0.00 20 6 0.16 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.08 0.00 21 6 0.04 -0.16 0.00 -0.00 0.00 -0.00 -0.07 0.06 0.00 22 6 -0.06 0.05 0.00 -0.00 -0.00 0.00 0.09 0.05 -0.00 23 1 -0.42 0.21 0.00 -0.00 0.00 0.00 0.50 -0.13 -0.00 24 1 -0.24 -0.38 0.00 -0.00 0.00 0.00 -0.28 -0.09 0.00 25 1 0.18 -0.00 -0.00 0.00 0.00 -0.00 0.06 -0.49 0.00 26 1 -0.32 0.33 -0.00 -0.00 -0.00 0.00 0.26 -0.04 -0.00 27 1 -0.39 -0.31 0.00 -0.00 -0.00 0.00 -0.48 -0.25 0.00 28 1 -0.01 0.01 -0.00 -0.02 0.01 -0.00 0.02 -0.01 0.00 29 1 -0.01 0.00 0.00 0.04 0.02 0.00 0.02 0.00 -0.00 30 1 -0.00 0.00 0.00 0.27 -0.07 -0.03 0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 -0.28 0.50 -0.01 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.25 -0.03 0.04 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1148.6796 1152.8883 1159.0196 Red. masses -- 1.3079 1.3633 1.2327 Frc consts -- 1.0168 1.0676 0.9756 IR Inten -- 8.8075 4.0182 0.0382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.09 0.01 -0.02 0.01 0.00 -0.00 -0.10 2 7 0.00 -0.00 -0.09 -0.01 0.03 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.09 -0.01 -0.02 0.00 -0.00 -0.00 0.10 4 1 -0.11 -0.43 -0.17 -0.02 -0.03 -0.00 -0.11 -0.41 -0.15 5 1 0.13 0.45 -0.14 -0.01 -0.00 -0.01 0.13 0.44 -0.13 6 1 -0.01 -0.01 -0.20 -0.01 -0.02 -0.00 -0.01 -0.01 -0.19 7 6 -0.01 -0.00 0.00 -0.01 0.08 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.07 -0.04 -0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 -0.05 -0.05 0.00 -0.00 -0.00 0.00 10 6 0.01 -0.00 -0.00 -0.04 0.04 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.05 -0.03 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 -0.05 -0.03 0.00 -0.00 0.00 -0.00 13 1 0.03 -0.01 -0.02 -0.40 0.11 0.00 -0.01 0.00 -0.01 14 1 -0.03 -0.02 0.00 0.51 0.29 -0.00 0.01 0.00 0.01 15 7 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 16 7 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.01 0.00 0.00 0.03 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 23 1 0.01 -0.01 0.00 -0.08 0.04 0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.00 0.00 0.00 25 1 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.00 26 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.00 28 1 -0.00 0.01 0.00 -0.48 0.15 0.00 -0.01 0.00 -0.01 29 1 -0.00 0.00 -0.02 0.38 0.17 -0.00 0.01 0.00 0.01 30 1 -0.19 0.39 -0.16 0.01 0.01 -0.02 0.20 -0.40 0.16 31 1 -0.01 0.00 -0.19 0.00 -0.01 -0.01 0.01 -0.01 0.20 32 1 0.20 -0.40 -0.13 0.04 -0.04 -0.00 -0.23 0.42 0.13 49 50 51 A A A Frequencies -- 1174.0983 1187.9414 1190.2573 Red. masses -- 1.7904 1.2080 1.1590 Frc consts -- 1.4541 1.0044 0.9674 IR Inten -- 100.3194 129.9920 71.1629 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 0.00 0.00 2 7 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 3 6 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 4 1 -0.00 -0.02 -0.01 0.02 0.02 0.00 -0.02 -0.02 -0.00 5 1 0.01 0.02 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 6 1 -0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 7 6 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.01 -0.03 0.00 0.01 0.03 -0.00 -0.01 -0.02 0.00 9 6 0.02 -0.02 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 10 6 -0.11 0.00 0.00 0.07 0.01 -0.00 -0.05 -0.01 0.00 11 6 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 12 6 0.00 0.03 0.00 0.02 -0.03 -0.00 -0.02 0.02 0.00 13 1 -0.07 0.07 -0.00 0.17 -0.10 -0.00 -0.14 0.08 0.00 14 1 0.12 0.10 -0.00 -0.27 -0.20 0.00 0.21 0.15 -0.00 15 7 0.08 0.04 -0.00 -0.04 -0.01 0.00 0.04 0.01 -0.00 16 7 -0.09 -0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 17 6 0.15 0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.01 0.00 18 6 -0.01 -0.00 0.00 -0.01 -0.02 0.00 0.02 0.01 -0.00 19 6 0.01 -0.06 0.00 0.05 -0.04 -0.00 0.01 -0.00 -0.00 20 6 0.01 0.00 -0.00 -0.00 0.05 -0.00 -0.00 0.05 -0.00 21 6 0.00 0.06 -0.00 -0.01 0.00 0.00 -0.04 -0.04 0.00 22 6 -0.03 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.00 23 1 -0.51 0.24 0.00 -0.10 0.03 0.00 0.29 -0.14 -0.00 24 1 0.19 0.20 -0.00 -0.08 -0.05 0.00 -0.47 -0.36 0.00 25 1 0.00 0.03 -0.00 -0.05 0.47 -0.00 -0.06 0.55 -0.00 26 1 0.22 -0.16 -0.00 0.48 -0.23 -0.00 0.13 -0.05 -0.00 27 1 -0.32 -0.24 0.00 -0.32 -0.25 0.00 0.10 0.06 -0.00 28 1 0.43 -0.20 -0.00 -0.30 0.14 0.00 0.25 -0.12 -0.00 29 1 -0.17 -0.14 0.00 0.15 0.13 -0.00 -0.13 -0.10 0.00 30 1 -0.02 0.02 -0.01 0.02 -0.02 0.00 -0.02 0.01 -0.00 31 1 -0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 32 1 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 52 53 54 A A A Frequencies -- 1209.0426 1230.6131 1284.7699 Red. masses -- 1.7212 1.8829 3.1474 Frc consts -- 1.4824 1.6800 3.0609 IR Inten -- 34.0589 4.5741 41.2947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.00 0.01 0.01 -0.00 0.02 -0.11 0.00 2 7 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.20 0.00 3 6 -0.10 0.04 0.00 0.01 -0.01 -0.00 0.00 -0.11 -0.00 4 1 0.25 0.12 -0.06 -0.04 -0.02 0.01 -0.15 -0.10 0.05 5 1 0.26 0.10 0.06 -0.04 -0.02 -0.01 -0.15 -0.08 -0.06 6 1 -0.15 -0.48 -0.01 0.02 0.10 -0.00 0.02 0.13 -0.00 7 6 0.17 0.01 0.00 -0.04 0.00 0.00 -0.01 0.17 -0.00 8 6 0.03 -0.00 -0.00 0.04 0.00 -0.00 -0.09 -0.05 0.00 9 6 -0.04 -0.04 0.00 -0.01 0.00 0.00 0.07 -0.04 -0.00 10 6 -0.03 -0.00 0.00 -0.06 0.02 0.00 0.17 0.08 -0.00 11 6 -0.05 0.03 0.00 -0.02 -0.03 0.00 0.01 -0.01 0.00 12 6 0.02 0.01 -0.00 0.05 -0.01 -0.00 -0.00 -0.09 -0.00 13 1 -0.09 0.08 0.00 0.36 -0.15 -0.00 -0.06 -0.07 -0.00 14 1 -0.17 -0.06 0.00 -0.29 -0.22 0.00 0.05 0.01 0.00 15 7 0.01 0.01 -0.00 0.00 0.04 -0.00 -0.10 -0.03 0.00 16 7 -0.01 -0.01 0.00 -0.09 -0.05 0.00 -0.05 0.00 0.00 17 6 0.03 -0.00 -0.00 0.20 0.02 -0.00 0.08 0.06 -0.00 18 6 0.01 0.01 -0.00 0.05 0.03 -0.00 0.02 -0.00 -0.00 19 6 -0.01 -0.00 0.00 -0.07 -0.03 0.00 -0.01 -0.03 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 21 6 -0.01 -0.00 0.00 -0.07 0.02 0.00 -0.03 0.00 0.00 22 6 0.01 -0.00 -0.00 0.05 -0.01 -0.00 0.03 -0.02 -0.00 23 1 0.03 -0.01 -0.00 0.05 -0.00 -0.00 0.04 -0.02 -0.00 24 1 -0.08 -0.05 0.00 -0.36 -0.19 0.00 -0.05 -0.01 0.00 25 1 0.00 0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.03 0.00 26 1 -0.09 0.03 0.00 -0.47 0.14 0.00 -0.21 0.06 0.00 27 1 0.06 0.04 -0.00 0.17 0.11 -0.00 -0.07 -0.07 0.00 28 1 -0.15 0.00 0.00 -0.15 0.06 0.00 0.08 -0.04 -0.00 29 1 -0.08 -0.09 0.00 0.32 0.20 -0.00 -0.60 -0.41 0.00 30 1 0.27 -0.06 -0.06 -0.04 0.01 0.01 0.18 -0.08 -0.04 31 1 -0.24 0.44 -0.01 0.04 -0.09 0.00 -0.07 0.19 0.01 32 1 0.27 -0.05 0.06 -0.04 0.01 -0.01 0.18 -0.05 0.05 55 56 57 A A A Frequencies -- 1292.2885 1344.1924 1353.0055 Red. masses -- 2.9342 1.5421 1.5251 Frc consts -- 2.8871 1.6416 1.6449 IR Inten -- 37.5162 1.1495 38.9818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 2 7 0.01 -0.16 -0.00 0.00 0.01 0.00 0.01 0.04 0.00 3 6 0.00 0.09 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 4 1 0.11 0.08 -0.03 -0.01 -0.01 0.00 -0.03 -0.01 0.01 5 1 0.12 0.07 0.04 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 6 1 -0.02 -0.16 0.01 -0.00 -0.02 0.00 -0.00 -0.03 0.00 7 6 0.01 -0.11 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 8 6 -0.05 0.07 -0.00 -0.01 -0.03 0.00 -0.02 -0.05 0.00 9 6 0.03 -0.00 0.00 -0.02 -0.01 0.00 -0.04 -0.01 0.00 10 6 0.21 0.01 -0.00 -0.05 0.09 0.00 -0.00 0.15 -0.00 11 6 0.06 0.04 -0.00 0.01 -0.02 -0.00 0.03 -0.01 -0.00 12 6 -0.08 -0.01 0.00 0.03 -0.01 -0.00 0.03 -0.04 -0.00 13 1 -0.72 0.27 0.00 -0.14 0.06 0.00 -0.39 0.14 0.00 14 1 0.05 0.02 -0.00 -0.16 -0.14 0.00 -0.29 -0.24 0.00 15 7 -0.11 -0.03 0.00 0.04 -0.01 -0.00 -0.05 -0.00 0.00 16 7 -0.09 0.00 0.00 0.01 -0.02 0.00 0.05 -0.01 -0.00 17 6 0.12 0.06 -0.00 -0.04 0.15 -0.00 -0.01 -0.05 0.00 18 6 0.03 0.00 -0.00 0.03 -0.01 -0.00 -0.04 -0.02 0.00 19 6 -0.01 -0.04 0.00 0.05 -0.03 -0.00 -0.01 0.02 -0.00 20 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.03 -0.00 21 6 -0.04 0.01 0.00 -0.03 -0.06 0.00 0.00 0.01 -0.00 22 6 0.04 -0.02 -0.00 -0.04 -0.01 0.00 0.04 -0.01 -0.00 23 1 0.02 -0.01 -0.00 0.44 -0.24 -0.00 -0.25 0.13 0.00 24 1 -0.08 -0.02 0.00 0.34 0.21 -0.00 -0.16 -0.10 0.00 25 1 -0.00 -0.02 0.00 -0.02 0.18 -0.00 0.02 -0.15 0.00 26 1 -0.26 0.07 0.00 -0.33 0.13 0.00 0.21 -0.08 -0.00 27 1 -0.08 -0.08 0.00 -0.31 -0.27 0.00 0.20 0.17 -0.00 28 1 0.03 0.01 0.00 0.23 -0.13 -0.00 0.42 -0.22 -0.00 29 1 -0.11 0.03 -0.00 0.24 0.13 -0.00 0.35 0.20 -0.00 30 1 -0.14 0.05 0.04 0.02 -0.00 -0.01 0.06 -0.02 -0.01 31 1 0.05 -0.12 -0.00 0.00 -0.02 -0.00 -0.00 -0.03 -0.00 32 1 -0.14 0.03 -0.05 0.02 0.00 0.01 0.06 -0.01 0.01 58 59 60 A A A Frequencies -- 1368.1875 1384.1514 1401.8872 Red. masses -- 5.5321 5.7291 3.5096 Frc consts -- 6.1014 6.4670 4.0638 IR Inten -- 2.7064 60.1884 467.0227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.04 0.13 -0.01 -0.12 0.00 -0.01 2 7 0.01 -0.03 0.00 0.13 -0.24 0.00 0.28 0.08 0.01 3 6 -0.01 0.01 0.00 -0.07 0.11 0.00 -0.10 -0.07 -0.01 4 1 0.04 0.01 -0.01 0.27 0.11 -0.11 0.27 0.11 -0.03 5 1 0.04 0.01 0.01 0.28 0.08 0.12 0.28 0.07 0.04 6 1 -0.01 -0.01 -0.00 -0.09 -0.25 0.00 -0.08 0.07 0.02 7 6 -0.00 0.03 0.00 -0.10 0.31 0.00 -0.21 -0.10 0.00 8 6 0.01 0.00 -0.00 -0.13 -0.14 0.00 -0.04 -0.02 0.00 9 6 0.01 -0.00 -0.00 0.18 -0.07 -0.00 -0.02 0.09 -0.00 10 6 -0.04 -0.04 0.00 -0.01 0.21 -0.00 0.06 -0.06 -0.00 11 6 -0.03 -0.02 0.00 -0.17 -0.15 0.00 0.06 -0.04 -0.00 12 6 -0.00 0.02 0.00 0.12 -0.06 -0.00 -0.12 0.07 0.00 13 1 0.22 -0.08 -0.00 0.31 -0.15 -0.00 0.26 -0.10 -0.00 14 1 0.15 0.11 -0.00 0.29 0.18 0.00 0.31 0.13 -0.00 15 7 0.05 0.02 -0.00 -0.03 -0.01 0.00 -0.02 0.02 0.00 16 7 -0.02 -0.02 0.00 0.05 -0.00 -0.00 -0.01 -0.02 0.00 17 6 -0.04 0.22 -0.00 -0.01 -0.03 0.00 0.01 0.00 -0.00 18 6 -0.25 -0.16 0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 19 6 0.22 -0.08 -0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 20 6 -0.02 0.28 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 21 6 -0.18 -0.15 0.00 0.02 0.01 -0.00 -0.01 0.00 0.00 22 6 0.24 -0.10 -0.00 -0.02 0.01 0.00 0.01 -0.00 -0.00 23 1 -0.26 0.13 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 24 1 0.07 0.03 -0.00 -0.02 -0.02 0.00 0.01 0.01 -0.00 25 1 0.07 -0.46 0.00 -0.00 0.02 -0.00 -0.01 0.03 -0.00 26 1 0.02 0.01 -0.00 0.05 -0.02 -0.00 -0.06 0.02 0.00 27 1 0.29 0.26 -0.00 0.01 0.00 -0.00 -0.05 -0.03 0.00 28 1 -0.12 0.06 0.00 -0.03 0.02 -0.00 0.30 -0.04 -0.00 29 1 -0.09 -0.06 0.00 -0.05 -0.09 0.00 0.20 0.15 -0.00 30 1 -0.03 0.01 0.01 -0.07 0.01 0.07 0.34 -0.06 -0.07 31 1 0.00 -0.00 0.00 0.07 -0.20 0.01 -0.10 0.02 0.02 32 1 -0.03 0.01 -0.01 -0.07 0.01 -0.07 0.34 -0.01 0.08 61 62 63 A A A Frequencies -- 1467.4214 1482.0654 1495.3479 Red. masses -- 1.4723 2.2634 2.4557 Frc consts -- 1.8679 2.9292 3.2353 IR Inten -- 19.9191 78.6169 2.2729 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.00 -0.03 0.06 -0.00 0.02 -0.04 0.00 2 7 -0.00 -0.06 -0.00 -0.02 -0.02 -0.00 -0.01 0.03 0.00 3 6 -0.04 -0.05 -0.00 0.03 0.06 0.00 0.00 -0.04 -0.00 4 1 0.28 0.21 0.06 -0.17 -0.18 -0.09 0.02 0.13 0.10 5 1 0.28 0.22 -0.05 -0.18 -0.19 0.08 0.01 0.14 -0.10 6 1 0.02 0.43 0.02 -0.02 -0.30 -0.02 0.02 0.11 -0.00 7 6 -0.00 0.04 -0.00 0.01 0.04 -0.00 0.02 -0.07 -0.00 8 6 0.08 0.01 -0.00 0.12 0.02 -0.00 -0.11 -0.01 0.00 9 6 -0.07 -0.02 0.00 -0.10 -0.02 0.00 0.09 0.02 -0.00 10 6 0.00 0.05 -0.00 0.02 0.03 -0.00 0.02 -0.05 0.00 11 6 0.05 -0.01 -0.00 0.05 -0.01 -0.00 -0.11 -0.00 0.00 12 6 -0.06 -0.01 0.00 -0.07 0.00 0.00 0.11 0.02 -0.00 13 1 0.10 -0.08 0.00 0.20 -0.12 -0.00 -0.19 0.16 0.00 14 1 -0.04 -0.08 -0.00 0.02 -0.03 -0.00 0.10 0.17 0.00 15 7 -0.04 0.03 0.00 -0.09 0.11 -0.00 -0.04 0.06 -0.00 16 7 0.04 -0.04 -0.00 0.10 -0.11 -0.00 0.04 -0.03 -0.00 17 6 -0.01 -0.01 0.00 -0.02 -0.06 0.00 -0.00 -0.12 0.00 18 6 0.00 0.01 -0.00 -0.01 0.04 -0.00 -0.05 0.05 -0.00 19 6 0.01 -0.00 -0.00 0.06 -0.01 -0.00 0.11 0.00 -0.00 20 6 0.00 -0.01 0.00 0.00 -0.05 0.00 0.01 -0.09 0.00 21 6 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.12 -0.00 0.00 22 6 0.01 0.00 -0.00 0.06 0.02 -0.00 0.08 0.04 -0.00 23 1 -0.03 0.02 0.00 -0.13 0.11 0.00 -0.14 0.16 -0.00 24 1 0.01 0.02 -0.00 0.09 0.13 -0.00 0.18 0.23 -0.00 25 1 -0.01 0.05 -0.00 -0.04 0.28 -0.00 -0.06 0.48 -0.00 26 1 -0.04 0.02 0.00 -0.22 0.12 0.00 -0.30 0.19 0.00 27 1 -0.03 -0.02 0.00 -0.10 -0.02 0.00 -0.03 0.09 -0.00 28 1 0.10 -0.10 0.00 0.10 -0.12 0.00 -0.08 0.11 -0.00 29 1 -0.10 -0.13 -0.00 -0.20 -0.20 0.00 0.19 0.20 -0.00 30 1 -0.33 0.13 -0.04 0.19 -0.20 0.13 -0.09 0.14 -0.10 31 1 -0.10 0.41 -0.02 0.10 -0.31 0.01 -0.05 0.15 -0.01 32 1 -0.33 0.13 0.03 0.19 -0.21 -0.12 -0.08 0.15 0.09 64 65 66 A A A Frequencies -- 1509.3344 1513.1862 1517.8906 Red. masses -- 1.0405 1.2839 1.0625 Frc consts -- 1.3966 1.7321 1.4423 IR Inten -- 0.1755 23.8163 10.6469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 -0.04 0.06 -0.00 0.00 -0.01 -0.04 2 7 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.02 3 6 0.00 -0.00 0.04 -0.03 -0.07 -0.00 -0.00 0.01 -0.04 4 1 0.32 0.09 -0.04 0.17 0.28 0.15 -0.35 -0.13 0.01 5 1 -0.33 -0.07 -0.04 0.19 0.29 -0.14 0.34 0.03 0.07 6 1 -0.01 0.01 -0.48 0.02 0.37 0.03 0.01 -0.05 0.52 7 6 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 8 6 0.00 0.00 0.00 0.04 0.03 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.01 0.04 -0.00 0.01 0.00 0.00 12 6 -0.00 0.00 -0.00 0.05 -0.03 -0.00 -0.01 -0.00 0.00 13 1 -0.00 0.00 0.02 -0.21 0.08 0.00 0.00 -0.01 -0.02 14 1 0.00 0.00 -0.00 -0.14 -0.07 0.00 -0.02 -0.02 0.00 15 7 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.00 16 7 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 17 6 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.01 0.00 18 6 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 20 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 21 6 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 23 1 -0.00 -0.00 0.00 0.04 -0.00 -0.00 0.02 0.00 -0.00 24 1 -0.00 -0.00 0.00 0.07 0.05 -0.00 0.03 0.03 -0.00 25 1 0.00 -0.01 0.00 0.00 0.07 -0.00 0.00 0.04 -0.00 26 1 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 27 1 -0.00 -0.00 0.00 0.06 0.06 -0.00 0.03 0.03 -0.00 28 1 0.00 -0.00 0.00 -0.12 0.03 0.00 -0.00 0.00 0.00 29 1 0.01 0.00 -0.02 -0.17 -0.11 0.00 -0.01 -0.01 -0.02 30 1 -0.36 0.02 0.04 0.21 -0.24 0.16 -0.35 0.03 0.03 31 1 0.01 0.02 0.51 0.10 -0.36 0.04 -0.00 0.05 0.49 32 1 0.36 0.00 0.05 0.24 -0.25 -0.14 0.31 0.01 0.05 67 68 69 A A A Frequencies -- 1520.2453 1539.0765 1547.3032 Red. masses -- 2.4876 2.4634 1.1671 Frc consts -- 3.3873 3.4380 1.6463 IR Inten -- 79.9270 11.3335 4.3824 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.03 -0.02 0.00 2 7 0.04 -0.01 0.00 0.02 0.00 0.00 0.01 -0.04 0.00 3 6 -0.01 0.04 0.01 -0.02 0.02 0.00 0.03 -0.01 -0.00 4 1 0.11 -0.18 -0.18 0.15 -0.18 -0.19 -0.19 0.27 0.26 5 1 -0.09 -0.25 0.14 0.13 -0.20 0.17 -0.19 0.28 -0.23 6 1 -0.02 -0.11 -0.15 -0.01 0.11 -0.02 -0.01 -0.22 -0.00 7 6 -0.04 0.05 0.00 -0.03 0.04 0.00 -0.01 0.02 0.00 8 6 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.03 0.01 0.00 9 6 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.02 0.00 10 6 -0.01 0.02 0.00 -0.04 -0.01 0.00 -0.02 0.02 0.00 11 6 0.10 0.02 -0.00 0.06 0.04 -0.00 0.04 0.00 -0.00 12 6 -0.07 -0.03 -0.00 -0.01 -0.03 0.00 -0.03 -0.01 0.00 13 1 0.04 -0.08 0.01 -0.07 -0.01 0.00 0.05 -0.04 -0.00 14 1 -0.14 -0.15 -0.00 -0.14 -0.11 -0.00 -0.04 -0.06 0.00 15 7 0.05 -0.11 0.00 0.09 -0.11 0.00 0.02 -0.03 0.00 16 7 -0.08 0.12 -0.00 -0.05 0.12 -0.00 -0.01 0.03 -0.00 17 6 0.10 -0.08 -0.00 -0.11 -0.05 0.00 -0.02 -0.01 0.00 18 6 -0.12 -0.05 0.00 0.02 0.10 -0.00 -0.00 0.01 -0.00 19 6 0.02 0.08 -0.00 0.14 -0.08 -0.00 0.03 -0.01 -0.00 20 6 0.06 -0.09 0.00 -0.09 -0.02 0.00 -0.01 -0.01 0.00 21 6 -0.10 -0.05 0.00 0.06 0.09 -0.00 0.01 0.02 -0.00 22 6 -0.01 0.08 -0.00 0.09 -0.06 -0.00 0.01 -0.01 -0.00 23 1 0.18 0.01 -0.00 -0.35 0.13 0.00 -0.05 0.02 0.00 24 1 0.33 0.27 -0.00 -0.31 -0.16 0.00 -0.04 -0.02 0.00 25 1 0.02 0.35 -0.00 -0.12 0.07 0.00 -0.02 0.03 -0.00 26 1 0.12 0.05 -0.00 -0.45 0.18 0.00 -0.07 0.03 0.00 27 1 0.33 0.29 -0.00 -0.28 -0.11 0.00 -0.03 -0.00 0.00 28 1 0.02 -0.02 -0.00 -0.03 0.01 0.00 -0.02 -0.02 0.00 29 1 -0.04 -0.05 0.01 -0.02 -0.02 0.00 -0.09 -0.07 0.00 30 1 0.01 0.04 -0.03 -0.04 -0.10 0.09 0.15 0.37 -0.31 31 1 -0.03 0.11 -0.12 -0.01 0.05 -0.01 0.05 -0.23 -0.00 32 1 -0.15 0.05 0.01 -0.04 -0.11 -0.08 0.15 0.39 0.28 70 71 72 A A A Frequencies -- 1559.5115 1572.2880 1608.5189 Red. masses -- 1.2108 2.1941 6.2268 Frc consts -- 1.7351 3.1957 9.4922 IR Inten -- 12.1905 294.1998 23.5759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 2 7 -0.01 0.00 0.00 -0.12 -0.01 -0.00 0.02 0.08 0.00 3 6 -0.02 0.02 0.00 -0.02 -0.01 -0.00 0.01 -0.01 -0.00 4 1 0.23 -0.28 -0.29 0.20 -0.06 -0.10 -0.03 -0.09 -0.05 5 1 0.21 -0.31 0.25 0.23 -0.05 0.09 -0.02 -0.09 0.04 6 1 0.01 0.26 -0.01 0.03 0.40 0.03 0.02 0.01 0.00 7 6 -0.04 -0.00 -0.00 0.18 -0.01 -0.00 -0.04 -0.32 0.00 8 6 0.01 0.03 -0.00 -0.02 -0.04 0.00 0.09 0.23 -0.00 9 6 0.03 -0.02 -0.00 -0.09 0.03 0.00 0.15 -0.23 0.00 10 6 -0.04 -0.02 0.00 0.11 0.05 -0.00 -0.08 0.36 -0.00 11 6 0.01 0.03 -0.00 -0.08 -0.09 0.00 -0.08 -0.20 0.00 12 6 0.04 -0.03 -0.00 -0.06 0.07 0.00 -0.04 0.16 0.00 13 1 -0.17 0.06 0.00 0.33 -0.09 -0.00 0.18 0.07 -0.00 14 1 -0.10 -0.04 0.00 0.25 0.14 -0.00 0.22 0.00 -0.00 15 7 -0.02 0.04 -0.00 0.01 -0.06 0.00 0.01 -0.07 0.00 16 7 0.03 -0.04 0.00 -0.04 0.06 -0.00 0.01 0.04 -0.00 17 6 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 18 6 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.03 -0.01 0.00 19 6 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 20 6 0.01 0.01 -0.00 -0.00 -0.02 0.00 -0.01 -0.04 0.00 21 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.02 0.03 -0.00 22 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 23 1 0.02 -0.01 -0.00 -0.02 0.01 0.00 -0.04 0.00 0.00 24 1 0.02 0.00 -0.00 -0.01 0.01 0.00 -0.05 -0.02 0.00 25 1 0.01 -0.03 0.00 -0.01 0.04 -0.00 -0.02 0.07 -0.00 26 1 0.03 -0.02 -0.00 -0.02 0.02 -0.00 -0.03 0.04 -0.00 27 1 -0.01 -0.02 0.00 0.02 0.03 -0.00 0.04 0.04 -0.00 28 1 -0.11 0.04 0.00 0.23 -0.11 -0.00 -0.38 -0.00 0.00 29 1 -0.12 -0.06 0.00 0.22 0.12 -0.00 -0.46 -0.13 0.00 30 1 0.15 0.30 -0.27 0.19 0.09 -0.10 -0.02 -0.05 0.02 31 1 0.06 -0.23 -0.00 0.11 -0.39 0.03 -0.06 0.15 -0.02 32 1 0.13 0.32 0.24 0.22 0.09 0.08 -0.04 -0.04 -0.02 73 74 75 A A A Frequencies -- 1640.6092 1657.1779 1669.9852 Red. masses -- 5.8948 5.7530 5.7342 Frc consts -- 9.3482 9.3085 9.4220 IR Inten -- 4.8270 3.2503 444.7753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 2 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 4 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.05 -0.07 -0.05 5 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.05 -0.08 0.05 6 1 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.10 -0.01 7 6 0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.21 -0.00 0.00 8 6 -0.00 0.01 -0.00 -0.02 -0.00 0.00 0.27 0.07 -0.00 9 6 0.01 -0.02 0.00 0.02 -0.01 -0.00 -0.30 0.07 0.00 10 6 -0.00 0.04 -0.00 -0.03 0.01 0.00 0.15 -0.03 -0.00 11 6 0.01 -0.02 -0.00 0.02 0.00 -0.00 -0.26 -0.07 0.00 12 6 -0.02 0.01 0.00 -0.02 0.00 0.00 0.30 -0.04 -0.00 13 1 0.04 -0.01 -0.00 0.03 -0.02 -0.00 -0.32 0.23 0.00 14 1 0.00 -0.02 -0.00 -0.02 -0.03 -0.00 0.19 0.26 0.00 15 7 0.00 -0.05 0.00 0.06 -0.05 -0.00 0.06 -0.07 -0.00 16 7 -0.01 0.07 -0.00 -0.04 0.04 -0.00 -0.07 0.07 0.00 17 6 0.01 -0.32 0.00 -0.18 0.08 0.00 0.00 -0.01 -0.00 18 6 0.14 0.21 -0.00 0.26 0.05 -0.00 0.01 0.01 -0.00 19 6 -0.00 -0.17 0.00 -0.31 0.09 0.00 -0.02 0.00 0.00 20 6 0.01 0.35 -0.00 0.15 -0.06 -0.00 0.01 0.00 -0.00 21 6 -0.12 -0.25 0.00 -0.25 -0.05 0.00 -0.02 -0.01 0.00 22 6 -0.06 0.18 -0.00 0.32 -0.10 -0.00 0.02 0.00 -0.00 23 1 0.24 0.06 -0.00 -0.35 0.22 0.00 -0.01 0.01 -0.00 24 1 0.35 0.08 -0.00 0.15 0.26 -0.00 0.02 0.02 -0.00 25 1 0.11 -0.48 0.00 0.14 0.12 -0.00 0.01 0.00 -0.00 26 1 -0.13 -0.14 0.00 0.34 -0.20 -0.00 0.01 -0.01 -0.00 27 1 -0.28 -0.10 0.00 -0.16 -0.28 0.00 -0.01 -0.01 0.00 28 1 -0.02 -0.00 0.00 -0.03 0.01 -0.00 0.29 -0.21 0.00 29 1 -0.02 0.00 0.00 0.01 0.02 -0.00 -0.22 -0.27 0.00 30 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.06 0.06 -0.05 31 1 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.09 -0.01 32 1 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.07 0.07 0.05 76 77 78 A A A Frequencies -- 3012.7849 3020.5261 3060.6125 Red. masses -- 1.0391 1.0427 1.1019 Frc consts -- 5.5571 5.6051 6.0815 IR Inten -- 86.3139 120.2018 14.5882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.01 -0.00 0.04 -0.01 0.00 -0.01 -0.09 2 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.01 0.03 0.01 0.01 -0.04 -0.01 0.00 -0.00 0.03 4 1 0.10 -0.19 0.30 -0.12 0.22 -0.34 -0.08 0.15 -0.22 5 1 0.13 -0.24 -0.43 -0.15 0.28 0.50 0.06 -0.11 -0.18 6 1 -0.18 0.02 0.01 0.19 -0.02 -0.01 0.02 -0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.01 0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 29 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 30 1 -0.07 -0.24 -0.35 -0.06 -0.21 -0.29 0.14 0.45 0.58 31 1 0.19 0.06 -0.01 0.15 0.05 -0.01 -0.06 -0.02 -0.02 32 1 -0.09 -0.30 0.50 -0.08 -0.27 0.43 -0.10 -0.30 0.45 79 80 81 A A A Frequencies -- 3062.6363 3146.6514 3159.9752 Red. masses -- 1.1041 1.0973 1.0946 Frc consts -- 6.1017 6.4015 6.4399 IR Inten -- 63.5952 1.8654 48.5589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 0.06 0.03 -0.00 -0.06 -0.03 0.00 2 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.01 -0.09 -0.06 0.02 0.00 -0.06 0.01 0.00 4 1 0.23 -0.41 0.59 0.03 -0.07 0.12 0.03 -0.06 0.10 5 1 -0.15 0.27 0.45 0.02 -0.05 -0.10 0.02 -0.05 -0.09 6 1 -0.06 0.01 -0.02 0.69 -0.07 -0.01 0.67 -0.07 -0.01 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.02 0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 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 -0.01 0.02 -0.00 0.01 -0.01 0.00 30 1 0.05 0.17 0.22 -0.01 -0.07 -0.11 0.01 0.07 0.11 31 1 -0.02 -0.01 -0.01 -0.64 -0.21 0.02 0.66 0.21 -0.02 32 1 -0.04 -0.11 0.17 -0.01 -0.05 0.10 0.01 0.05 -0.09 82 83 84 A A A Frequencies -- 3179.6767 3189.8194 3202.5035 Red. masses -- 1.0853 1.0893 1.0932 Frc consts -- 6.4650 6.5302 6.6059 IR Inten -- 3.7501 16.6804 40.9827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 19 6 0.02 0.05 -0.00 -0.02 -0.05 0.00 -0.01 -0.03 0.00 20 6 -0.05 -0.01 0.00 -0.01 0.00 0.00 -0.06 -0.01 0.00 21 6 0.02 -0.03 0.00 0.04 -0.05 0.00 -0.01 0.02 -0.00 22 6 0.00 0.01 -0.00 0.01 0.02 -0.00 -0.02 -0.04 0.00 23 1 -0.06 -0.12 0.00 -0.11 -0.25 0.00 0.20 0.44 -0.00 24 1 -0.24 0.33 -0.00 -0.42 0.57 -0.00 0.17 -0.24 0.00 25 1 0.60 0.07 -0.00 0.15 0.01 -0.00 0.72 0.08 -0.00 26 1 -0.26 -0.60 0.00 0.25 0.57 -0.00 0.14 0.34 -0.00 27 1 -0.06 0.08 -0.00 0.06 -0.08 0.00 0.07 -0.09 0.00 28 1 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 85 86 87 A A A Frequencies -- 3203.7654 3213.0578 3218.4773 Red. masses -- 1.0889 1.0954 1.0865 Frc consts -- 6.5852 6.6627 6.6309 IR Inten -- 5.4843 25.0223 7.0596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 5 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 6 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.03 -0.08 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.06 -0.00 13 1 0.02 0.05 0.00 -0.00 -0.01 -0.00 0.30 0.70 0.00 14 1 0.03 -0.04 -0.00 -0.00 0.00 0.00 0.37 -0.52 -0.00 15 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 0.03 -0.03 0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.03 -0.06 0.00 -0.00 -0.00 0.00 23 1 0.00 0.00 -0.00 0.34 0.74 -0.00 0.00 0.01 -0.00 24 1 -0.00 0.00 -0.00 -0.29 0.39 -0.00 -0.00 0.00 -0.00 25 1 -0.00 -0.00 0.00 -0.28 -0.03 0.00 -0.00 -0.00 0.00 26 1 -0.00 -0.00 0.00 -0.05 -0.11 0.00 -0.00 -0.00 0.00 27 1 0.00 -0.00 0.00 -0.02 0.03 -0.00 -0.00 0.00 -0.00 28 1 0.40 0.87 -0.00 -0.00 -0.00 0.00 -0.03 -0.07 0.00 29 1 0.16 -0.23 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 30 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 88 89 90 A A A Frequencies -- 3231.2412 3232.0669 3233.2041 Red. masses -- 1.0916 1.0919 1.0928 Frc consts -- 6.7152 6.7205 6.7305 IR Inten -- 5.1190 17.1848 16.5858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 6 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.04 -0.05 0.00 -0.03 0.04 -0.00 9 6 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 10 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 0.02 -0.03 -0.00 0.03 -0.04 -0.00 12 6 0.00 0.00 0.00 -0.01 -0.03 -0.00 -0.02 -0.04 -0.00 13 1 -0.01 -0.02 -0.00 0.15 0.35 0.00 0.20 0.47 0.00 14 1 0.01 -0.01 -0.00 -0.26 0.36 0.00 -0.36 0.50 0.00 15 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.05 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 0.07 0.16 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 27 1 -0.59 0.78 -0.00 -0.04 0.05 -0.00 0.01 -0.01 0.00 28 1 -0.01 -0.01 0.00 0.10 0.21 -0.00 -0.07 -0.14 0.00 29 1 0.03 -0.05 0.00 -0.44 0.63 -0.00 0.32 -0.46 0.00 30 1 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.01 -0.01 31 1 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 7 and mass 14.00307 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Molecular mass: 225.12660 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 875.804027 11476.836139 12329.674721 X 0.999999 0.001154 0.000235 Y -0.001154 0.999999 0.000019 Z -0.000235 -0.000019 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09890 0.00755 0.00702 Rotational constants (GHZ): 2.06067 0.15725 0.14637 Zero-point vibrational energy 694710.9 (Joules/Mol) 166.03989 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.70 38.11 65.79 92.44 100.97 (Kelvin) 140.46 227.74 262.32 298.76 327.52 363.64 409.39 444.56 572.65 596.46 606.63 635.93 679.57 737.27 766.74 782.76 807.74 905.42 922.17 941.57 1012.38 1067.32 1079.64 1135.61 1172.82 1209.95 1218.40 1242.33 1353.98 1358.45 1388.88 1396.83 1411.73 1422.28 1442.08 1463.28 1469.02 1508.64 1571.28 1590.25 1652.69 1658.75 1667.57 1689.27 1709.18 1712.51 1739.54 1770.58 1848.50 1859.31 1933.99 1946.67 1968.52 1991.49 2017.00 2111.29 2132.36 2151.47 2171.60 2177.14 2183.91 2187.29 2214.39 2226.22 2243.79 2262.17 2314.30 2360.47 2384.31 2402.74 4334.73 4345.86 4403.54 4406.45 4527.33 4546.50 4574.85 4589.44 4607.69 4609.50 4622.87 4630.67 4649.04 4650.22 4651.86 Zero-point correction= 0.264601 (Hartree/Particle) Thermal correction to Energy= 0.280002 Thermal correction to Enthalpy= 0.280946 Thermal correction to Gibbs Free Energy= 0.219291 Sum of electronic and zero-point Energies= -706.467906 Sum of electronic and thermal Energies= -706.452506 Sum of electronic and thermal Enthalpies= -706.451561 Sum of electronic and thermal Free Energies= -706.513216 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 175.704 58.223 129.764 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.137 Rotational 0.889 2.981 33.182 Vibrational 173.926 52.262 54.444 Vibration 1 0.593 1.986 6.709 Vibration 2 0.593 1.985 6.076 Vibration 3 0.595 1.979 4.994 Vibration 4 0.597 1.971 4.322 Vibration 5 0.598 1.968 4.148 Vibration 6 0.603 1.951 3.501 Vibration 7 0.621 1.893 2.570 Vibration 8 0.630 1.864 2.304 Vibration 9 0.641 1.829 2.064 Vibration 10 0.651 1.799 1.897 Vibration 11 0.664 1.758 1.711 Vibration 12 0.683 1.702 1.506 Vibration 13 0.698 1.657 1.368 Vibration 14 0.764 1.474 0.970 Vibration 15 0.778 1.439 0.911 Vibration 16 0.784 1.423 0.886 Vibration 17 0.802 1.379 0.820 Vibration 18 0.829 1.311 0.731 Vibration 19 0.868 1.222 0.628 Vibration 20 0.888 1.177 0.581 Vibration 21 0.899 1.153 0.557 Vibration 22 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.135895-100 -100.866795 -232.254379 Total V=0 0.693897D+21 20.841295 47.988855 Vib (Bot) 0.256847-115 -115.590325 -266.156560 Vib (Bot) 1 0.107578D+02 1.031723 2.375629 Vib (Bot) 2 0.781765D+01 0.893076 2.056385 Vib (Bot) 3 0.452285D+01 0.655413 1.509143 Vib (Bot) 4 0.321239D+01 0.506828 1.167015 Vib (Bot) 5 0.293890D+01 0.468185 1.078037 Vib (Bot) 6 0.210317D+01 0.322874 0.743444 Vib (Bot) 7 0.127785D+01 0.106480 0.245180 Vib (Bot) 8 0.110072D+01 0.041679 0.095968 Vib (Bot) 9 0.957409D+00 -0.018903 -0.043525 Vib (Bot) 10 0.866107D+00 -0.062429 -0.143747 Vib (Bot) 11 0.771214D+00 -0.112825 -0.259790 Vib (Bot) 12 0.674061D+00 -0.171301 -0.394435 Vib (Bot) 13 0.612348D+00 -0.213002 -0.490454 Vib (Bot) 14 0.448466D+00 -0.348271 -0.801923 Vib (Bot) 15 0.425312D+00 -0.371293 -0.854933 Vib (Bot) 16 0.415939D+00 -0.380970 -0.877216 Vib (Bot) 17 0.390491D+00 -0.408389 -0.940350 Vib (Bot) 18 0.356415D+00 -0.448044 -1.031659 Vib (Bot) 19 0.317181D+00 -0.498693 -1.148283 Vib (Bot) 20 0.299291D+00 -0.523906 -1.206339 Vib (Bot) 21 0.290099D+00 -0.537454 -1.237534 Vib (Bot) 22 0.276466D+00 -0.558358 -1.285666 Vib (V=0) 0.131149D+07 6.117765 14.086674 Vib (V=0) 1 0.112694D+02 1.051900 2.422090 Vib (V=0) 2 0.833363D+01 0.920834 2.120299 Vib (V=0) 3 0.505041D+01 0.703326 1.619469 Vib (V=0) 4 0.375107D+01 0.574155 1.322040 Vib (V=0) 5 0.348113D+01 0.541721 1.247358 Vib (V=0) 6 0.266178D+01 0.425173 0.978996 Vib (V=0) 7 0.187219D+01 0.272350 0.627109 Vib (V=0) 8 0.170896D+01 0.232733 0.535887 Vib (V=0) 9 0.158011D+01 0.198687 0.457493 Vib (V=0) 10 0.150007D+01 0.176112 0.405512 Vib (V=0) 11 0.141911D+01 0.152017 0.350033 Vib (V=0) 12 0.133926D+01 0.126865 0.292117 Vib (V=0) 13 0.129055D+01 0.110775 0.255069 Vib (V=0) 14 0.117166D+01 0.068800 0.158418 Vib (V=0) 15 0.115642D+01 0.063116 0.145331 Vib (V=0) 16 0.115039D+01 0.060845 0.140100 Vib (V=0) 17 0.113442D+01 0.054772 0.126118 Vib (V=0) 18 0.111403D+01 0.046897 0.107983 Vib (V=0) 19 0.109212D+01 0.038270 0.088119 Vib (V=0) 20 0.108273D+01 0.034520 0.079486 Vib (V=0) 21 0.107806D+01 0.032644 0.075166 Vib (V=0) 22 0.107134D+01 0.029929 0.068914 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.132768D+09 8.123094 18.704115 Rotational 0.398507D+07 6.600436 15.198065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002618 0.000001661 0.000001343 2 7 -0.000000026 -0.000001098 -0.000000784 3 6 0.000001612 0.000002218 0.000002650 4 1 0.000002130 -0.000000702 -0.000001119 5 1 0.000000381 -0.000000239 -0.000001137 6 1 0.000000146 0.000000208 -0.000001415 7 6 -0.000003495 0.000001434 0.000002126 8 6 0.000001378 -0.000000449 0.000000757 9 6 -0.000000685 0.000000091 0.000000402 10 6 0.000000722 0.000000426 -0.000000615 11 6 -0.000000183 -0.000000024 -0.000000033 12 6 -0.000001005 0.000000043 -0.000001102 13 1 -0.000001197 -0.000001190 0.000000821 14 1 0.000000387 -0.000000009 -0.000000099 15 7 -0.000002282 -0.000000997 0.000002454 16 7 0.000000717 -0.000000358 0.000000271 17 6 -0.000000362 0.000000451 -0.000000864 18 6 0.000000731 0.000000416 0.000000040 19 6 -0.000000123 -0.000000009 0.000000229 20 6 0.000000198 0.000000029 -0.000000077 21 6 0.000000196 -0.000000153 0.000000084 22 6 0.000000651 -0.000000063 -0.000000007 23 1 0.000000166 -0.000000097 0.000000046 24 1 0.000000272 -0.000000141 0.000000065 25 1 0.000000177 0.000000050 0.000000155 26 1 0.000000081 0.000000201 0.000000208 27 1 -0.000000015 0.000000096 -0.000000164 28 1 -0.000000037 0.000000128 -0.000000113 29 1 -0.000000827 -0.000000979 0.000000305 30 1 0.000000698 0.000001598 -0.000001460 31 1 0.000003460 -0.000000943 -0.000001061 32 1 -0.000001249 -0.000001600 -0.000001908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003495 RMS 0.000001076 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006677 RMS 0.000001286 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 --- 0.00005 0.00110 0.00423 0.00465 0.00912 Eigenvalues --- 0.01410 0.01572 0.01702 0.01778 0.01811 Eigenvalues --- 0.01926 0.01977 0.02168 0.02212 0.02352 Eigenvalues --- 0.02408 0.02460 0.02631 0.02665 0.02748 Eigenvalues --- 0.02788 0.02798 0.02875 0.02923 0.06499 Eigenvalues --- 0.06536 0.06540 0.06623 0.08323 0.10821 Eigenvalues --- 0.11090 0.11103 0.11423 0.11486 0.11995 Eigenvalues --- 0.12512 0.12718 0.12966 0.13011 0.13557 Eigenvalues --- 0.16651 0.17296 0.18103 0.18451 0.18564 Eigenvalues --- 0.18824 0.18858 0.19214 0.19529 0.20148 Eigenvalues --- 0.21073 0.22597 0.23008 0.24524 0.27309 Eigenvalues --- 0.28670 0.29175 0.29802 0.32352 0.32450 Eigenvalues --- 0.32892 0.32910 0.34885 0.35332 0.35600 Eigenvalues --- 0.35672 0.35787 0.35824 0.36149 0.36395 Eigenvalues --- 0.36470 0.36540 0.36657 0.37184 0.37244 Eigenvalues --- 0.39457 0.40498 0.41027 0.42103 0.42735 Eigenvalues --- 0.44097 0.46294 0.46757 0.48046 0.49558 Eigenvalues --- 0.50223 0.51485 0.52141 0.53717 0.73820 Angle between quadratic step and forces= 85.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00186663 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74567 0.00000 0.00000 -0.00002 -0.00002 2.74565 R2 2.07572 0.00000 0.00000 0.00014 0.00014 2.07585 R3 2.06187 0.00000 0.00000 -0.00000 -0.00000 2.06187 R4 2.07814 0.00000 0.00000 -0.00011 -0.00011 2.07803 R5 2.74643 0.00000 0.00000 -0.00002 -0.00002 2.74641 R6 2.60662 0.00001 0.00000 -0.00009 -0.00009 2.60653 R7 2.07551 -0.00000 0.00000 0.00012 0.00012 2.07563 R8 2.07788 -0.00000 0.00000 -0.00011 -0.00011 2.07777 R9 2.06191 0.00000 0.00000 -0.00001 -0.00001 2.06190 R10 2.67690 -0.00000 0.00000 0.00001 0.00001 2.67691 R11 2.68692 0.00000 0.00000 0.00001 0.00001 2.68693 R12 2.61994 0.00000 0.00000 -0.00000 -0.00000 2.61993 R13 2.04691 -0.00000 0.00000 0.00000 0.00000 2.04692 R14 2.65066 -0.00000 0.00000 0.00001 0.00001 2.65067 R15 2.05263 0.00000 0.00000 0.00000 0.00000 2.05263 R16 2.66075 -0.00000 0.00000 0.00001 0.00001 2.66076 R17 2.65376 0.00000 0.00000 -0.00001 -0.00001 2.65375 R18 2.61230 0.00000 0.00000 -0.00001 -0.00001 2.61230 R19 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R20 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R21 2.39191 -0.00000 0.00000 0.00000 0.00000 2.39191 R22 2.67857 -0.00000 0.00000 -0.00000 -0.00000 2.67857 R23 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R24 2.64921 -0.00000 0.00000 0.00000 0.00000 2.64921 R25 2.62708 -0.00000 0.00000 0.00000 0.00000 2.62708 R26 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R27 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R28 2.05456 -0.00000 0.00000 0.00000 0.00000 2.05456 R29 2.63813 0.00000 0.00000 0.00000 0.00000 2.63813 R30 2.05381 -0.00000 0.00000 0.00000 0.00000 2.05381 R31 2.63398 -0.00000 0.00000 -0.00000 -0.00000 2.63398 R32 2.05369 -0.00000 0.00000 0.00000 0.00000 2.05369 R33 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 A1 1.94703 0.00000 0.00000 0.00044 0.00044 1.94747 A2 1.90628 -0.00000 0.00000 0.00002 0.00002 1.90630 A3 1.95544 0.00000 0.00000 -0.00043 -0.00043 1.95502 A4 1.88268 -0.00000 0.00000 0.00017 0.00017 1.88285 A5 1.88405 -0.00000 0.00000 -0.00002 -0.00002 1.88403 A6 1.88598 -0.00000 0.00000 -0.00018 -0.00018 1.88581 A7 2.08682 -0.00001 0.00000 0.00029 0.00028 2.08710 A8 2.09477 0.00000 0.00000 0.00011 0.00010 2.09487 A9 2.09898 0.00001 0.00000 0.00012 0.00012 2.09910 A10 1.94815 0.00000 0.00000 0.00040 0.00040 1.94854 A11 1.95614 0.00000 0.00000 -0.00038 -0.00038 1.95576 A12 1.90511 -0.00000 0.00000 0.00002 0.00002 1.90513 A13 1.88462 -0.00000 0.00000 -0.00002 -0.00002 1.88460 A14 1.88203 -0.00000 0.00000 0.00016 0.00016 1.88219 A15 1.88533 -0.00000 0.00000 -0.00016 -0.00016 1.88517 A16 2.11804 -0.00000 0.00000 -0.00002 -0.00002 2.11802 A17 2.11360 0.00000 0.00000 -0.00000 -0.00000 2.11359 A18 2.05155 -0.00000 0.00000 0.00002 0.00002 2.05157 A19 2.10542 0.00000 0.00000 -0.00001 -0.00001 2.10541 A20 2.10178 0.00000 0.00000 -0.00001 -0.00001 2.10177 A21 2.07598 -0.00000 0.00000 0.00002 0.00002 2.07600 A22 2.12054 0.00000 0.00000 0.00000 0.00000 2.12054 A23 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A24 2.06087 0.00000 0.00000 -0.00000 -0.00000 2.06087 A25 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06417 A26 2.02974 0.00000 0.00000 0.00000 0.00000 2.02974 A27 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A28 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A29 2.07016 0.00000 0.00000 -0.00000 -0.00000 2.07016 A30 2.10403 -0.00000 0.00000 -0.00000 -0.00000 2.10403 A31 2.11569 0.00000 0.00000 -0.00001 -0.00001 2.11568 A32 2.09524 0.00000 0.00000 -0.00001 -0.00001 2.09523 A33 2.07225 -0.00000 0.00000 0.00002 0.00002 2.07227 A34 2.01252 0.00000 0.00000 0.00001 0.00001 2.01253 A35 1.99942 -0.00000 0.00000 -0.00001 -0.00001 1.99941 A36 2.18047 -0.00000 0.00000 -0.00000 -0.00000 2.18047 A37 2.01584 0.00000 0.00000 0.00000 0.00000 2.01584 A38 2.08687 0.00000 0.00000 -0.00000 -0.00000 2.08687 A39 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A40 2.07199 0.00000 0.00000 -0.00000 -0.00000 2.07199 A41 2.12101 0.00000 0.00000 0.00000 0.00000 2.12101 A42 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A43 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08888 A44 2.09089 0.00000 0.00000 0.00000 0.00000 2.09089 A45 2.09155 0.00000 0.00000 -0.00000 -0.00000 2.09155 A46 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A47 2.09691 -0.00000 0.00000 0.00000 0.00000 2.09691 A48 2.09300 -0.00000 0.00000 0.00000 0.00000 2.09300 A49 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09733 A50 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A51 2.10135 -0.00000 0.00000 -0.00000 -0.00000 2.10135 A52 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 A53 2.12019 0.00000 0.00000 0.00000 0.00000 2.12019 D1 -2.16623 0.00000 0.00000 0.00847 0.00847 -2.15776 D2 1.05272 0.00000 0.00000 0.00083 0.00083 1.05355 D3 -0.08661 0.00000 0.00000 0.00897 0.00897 -0.07764 D4 3.13233 0.00000 0.00000 0.00133 0.00133 3.13366 D5 2.00239 0.00000 0.00000 0.00849 0.00849 2.01088 D6 -1.06186 0.00000 0.00000 0.00085 0.00085 -1.06100 D7 2.16277 -0.00000 0.00000 -0.00769 -0.00769 2.15507 D8 -2.00382 0.00000 0.00000 -0.00771 -0.00771 -2.01153 D9 0.08402 -0.00000 0.00000 -0.00814 -0.00814 0.07588 D10 -1.05636 -0.00000 0.00000 -0.00004 -0.00004 -1.05640 D11 1.06023 0.00000 0.00000 -0.00005 -0.00005 1.06018 D12 -3.13511 -0.00000 0.00000 -0.00048 -0.00048 -3.13559 D13 -0.03779 0.00000 0.00000 0.00362 0.00362 -0.03416 D14 3.10508 -0.00000 0.00000 0.00348 0.00348 3.10856 D15 -3.10149 0.00000 0.00000 -0.00407 -0.00407 -3.10556 D16 0.04138 0.00000 0.00000 -0.00422 -0.00422 0.03716 D17 -3.13569 -0.00000 0.00000 -0.00059 -0.00059 -3.13628 D18 0.00658 0.00000 0.00000 -0.00067 -0.00067 0.00591 D19 0.00468 0.00000 0.00000 -0.00045 -0.00045 0.00423 D20 -3.13624 0.00000 0.00000 -0.00053 -0.00053 -3.13677 D21 3.13572 0.00000 0.00000 0.00059 0.00059 3.13631 D22 -0.00644 0.00000 0.00000 0.00061 0.00061 -0.00582 D23 -0.00465 -0.00000 0.00000 0.00045 0.00045 -0.00420 D24 3.13638 -0.00000 0.00000 0.00047 0.00047 3.13686 D25 -0.00192 -0.00000 0.00000 0.00019 0.00019 -0.00173 D26 3.14110 -0.00000 0.00000 0.00004 0.00004 3.14114 D27 3.13900 -0.00000 0.00000 0.00027 0.00027 3.13927 D28 -0.00116 -0.00000 0.00000 0.00012 0.00012 -0.00104 D29 -0.00104 -0.00000 0.00000 0.00010 0.00010 -0.00095 D30 -3.14098 0.00000 0.00000 -0.00006 -0.00006 -3.14105 D31 3.13915 -0.00000 0.00000 0.00024 0.00024 3.13939 D32 -0.00079 -0.00000 0.00000 0.00008 0.00008 -0.00071 D33 0.00109 0.00000 0.00000 -0.00010 -0.00010 0.00099 D34 -3.13917 0.00000 0.00000 -0.00023 -0.00023 -3.13939 D35 3.14087 -0.00000 0.00000 0.00008 0.00008 3.14094 D36 0.00061 0.00000 0.00000 -0.00005 -0.00005 0.00056 D37 -3.14121 -0.00000 0.00000 -0.00005 -0.00005 -3.14126 D38 0.00217 -0.00000 0.00000 -0.00022 -0.00022 0.00194 D39 0.00181 0.00000 0.00000 -0.00018 -0.00018 0.00164 D40 -3.13922 0.00000 0.00000 -0.00020 -0.00020 -3.13942 D41 -3.14114 0.00000 0.00000 -0.00005 -0.00005 -3.14119 D42 0.00101 0.00000 0.00000 -0.00007 -0.00007 0.00094 D43 -3.14150 -0.00000 0.00000 -0.00003 -0.00003 -3.14153 D44 0.00049 -0.00000 0.00000 -0.00013 -0.00013 0.00036 D45 -3.14115 -0.00000 0.00000 -0.00012 -0.00012 -3.14127 D46 3.14156 -0.00000 0.00000 0.00001 0.00001 3.14157 D47 -0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00002 D48 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D49 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D50 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D51 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D52 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D53 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D54 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D55 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D56 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D57 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D58 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D59 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D60 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D62 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D63 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D64 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D65 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D66 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D67 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D68 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D69 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.008003 0.001800 NO RMS Displacement 0.001867 0.001200 NO Predicted change in Energy=-1.263914D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4529 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4533 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3793 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0995 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0911 -DE/DX = 0.0 ! ! R10 R(7,8) 1.4166 -DE/DX = 0.0 ! ! R11 R(7,12) 1.4219 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3864 -DE/DX = 0.0 ! ! R13 R(8,29) 1.0832 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4027 -DE/DX = 0.0 ! ! R15 R(9,28) 1.0862 -DE/DX = 0.0 ! ! R16 R(10,11) 1.408 -DE/DX = 0.0 ! ! R17 R(10,15) 1.4043 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3824 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0846 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0837 -DE/DX = 0.0 ! ! R21 R(15,16) 1.2657 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4174 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4063 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4019 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3902 -DE/DX = 0.0 ! ! R26 R(18,27) 1.0843 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4007 -DE/DX = 0.0 ! ! R28 R(19,26) 1.0872 -DE/DX = 0.0 ! ! R29 R(20,21) 1.396 -DE/DX = 0.0 ! ! R30 R(20,25) 1.0868 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3938 -DE/DX = 0.0 ! ! R32 R(21,24) 1.0868 -DE/DX = 0.0 ! ! R33 R(22,23) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,30) 111.5818 -DE/DX = 0.0 ! ! A2 A(2,1,31) 109.2229 -DE/DX = 0.0 ! ! A3 A(2,1,32) 112.0142 -DE/DX = 0.0 ! ! A4 A(30,1,31) 107.8794 -DE/DX = 0.0 ! ! A5 A(30,1,32) 107.9468 -DE/DX = 0.0 ! ! A6 A(31,1,32) 108.0487 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.582 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.027 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.2695 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.6432 -DE/DX = 0.0 ! ! A11 A(2,3,5) 112.0567 -DE/DX = 0.0 ! ! A12 A(2,3,6) 109.1557 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.9795 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.8413 -DE/DX = 0.0 ! ! A15 A(5,3,6) 108.0122 -DE/DX = 0.0 ! ! A16 A(2,7,8) 121.3538 -DE/DX = 0.0 ! ! A17 A(2,7,12) 121.1 -DE/DX = 0.0 ! ! A18 A(8,7,12) 117.5462 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.631 -DE/DX = 0.0 ! ! A20 A(7,8,29) 120.4227 -DE/DX = 0.0 ! ! A21 A(9,8,29) 118.9463 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.4979 -DE/DX = 0.0 ! ! A23 A(8,9,28) 120.4228 -DE/DX = 0.0 ! ! A24 A(10,9,28) 118.0792 -DE/DX = 0.0 ! ! A25 A(9,10,11) 118.268 -DE/DX = 0.0 ! ! A26 A(9,10,15) 116.2956 -DE/DX = 0.0 ! ! A27 A(11,10,15) 125.4364 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.8369 -DE/DX = 0.0 ! ! A29 A(10,11,14) 118.6113 -DE/DX = 0.0 ! ! A30 A(12,11,14) 120.5518 -DE/DX = 0.0 ! ! A31 A(7,12,11) 121.2196 -DE/DX = 0.0 ! ! A32 A(7,12,13) 120.048 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.7324 -DE/DX = 0.0 ! ! A34 A(10,15,16) 115.3095 -DE/DX = 0.0 ! ! A35 A(15,16,17) 114.5578 -DE/DX = 0.0 ! ! A36 A(16,17,18) 124.9317 -DE/DX = 0.0 ! ! A37 A(16,17,22) 115.4993 -DE/DX = 0.0 ! ! A38 A(18,17,22) 119.569 -DE/DX = 0.0 ! ! A39 A(17,18,19) 119.7593 -DE/DX = 0.0 ! ! A40 A(17,18,27) 118.716 -DE/DX = 0.0 ! ! A41 A(19,18,27) 121.5247 -DE/DX = 0.0 ! ! A42 A(18,19,20) 120.5164 -DE/DX = 0.0 ! ! A43 A(18,19,26) 119.6842 -DE/DX = 0.0 ! ! A44 A(20,19,26) 119.7994 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.8369 -DE/DX = 0.0 ! ! A46 A(19,20,25) 120.0191 -DE/DX = 0.0 ! ! A47 A(21,20,25) 120.1441 -DE/DX = 0.0 ! ! A48 A(20,21,22) 119.92 -DE/DX = 0.0 ! ! A49 A(20,21,24) 120.1684 -DE/DX = 0.0 ! ! A50 A(22,21,24) 119.9116 -DE/DX = 0.0 ! ! A51 A(17,22,21) 120.3984 -DE/DX = 0.0 ! ! A52 A(17,22,23) 118.1235 -DE/DX = 0.0 ! ! A53 A(21,22,23) 121.4781 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -123.6303 -DE/DX = 0.0 ! ! D2 D(30,1,2,7) 60.3639 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) -4.4485 -DE/DX = 0.0 ! ! D4 D(31,1,2,7) 179.5457 -DE/DX = 0.0 ! ! D5 D(32,1,2,3) 115.2148 -DE/DX = 0.0 ! ! D6 D(32,1,2,7) -60.7911 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 123.4767 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -115.2522 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 4.3478 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) -60.5273 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 60.7438 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -179.6562 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) -1.9574 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) 178.1073 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -177.9355 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) 2.1292 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) -179.6955 -DE/DX = 0.0 ! ! D18 D(2,7,8,29) 0.3387 -DE/DX = 0.0 ! ! D19 D(12,7,8,9) 0.2421 -DE/DX = 0.0 ! ! D20 D(12,7,8,29) -179.7237 -DE/DX = 0.0 ! ! D21 D(2,7,12,11) 179.6972 -DE/DX = 0.0 ! ! D22 D(2,7,12,13) -0.3337 -DE/DX = 0.0 ! ! D23 D(8,7,12,11) -0.2406 -DE/DX = 0.0 ! ! D24 D(8,7,12,13) 179.7286 -DE/DX = 0.0 ! ! D25 D(7,8,9,10) -0.0994 -DE/DX = 0.0 ! ! D26 D(7,8,9,28) 179.9741 -DE/DX = 0.0 ! ! D27 D(29,8,9,10) 179.8669 -DE/DX = 0.0 ! ! D28 D(29,8,9,28) -0.0596 -DE/DX = 0.0 ! ! D29 D(8,9,10,11) -0.0541 -DE/DX = 0.0 ! ! D30 D(8,9,10,15) -179.9688 -DE/DX = 0.0 ! ! D31 D(28,9,10,11) 179.874 -DE/DX = 0.0 ! ! D32 D(28,9,10,15) -0.0407 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) 0.0568 -DE/DX = 0.0 ! ! D34 D(9,10,11,14) -179.874 -DE/DX = 0.0 ! ! D35 D(15,10,11,12) 179.9629 -DE/DX = 0.0 ! ! D36 D(15,10,11,14) 0.0321 -DE/DX = 0.0 ! ! D37 D(9,10,15,16) -179.9809 -DE/DX = 0.0 ! ! D38 D(11,10,15,16) 0.1114 -DE/DX = 0.0 ! ! D39 D(10,11,12,7) 0.0939 -DE/DX = 0.0 ! ! D40 D(10,11,12,13) -179.8756 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) -179.9767 -DE/DX = 0.0 ! ! D42 D(14,11,12,13) 0.0538 -DE/DX = 0.0 ! ! D43 D(10,15,16,17) -179.9965 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) 0.0204 -DE/DX = 0.0 ! ! D45 D(15,16,17,22) -179.9814 -DE/DX = 0.0 ! ! D46 D(16,17,18,19) 179.9988 -DE/DX = 0.0 ! ! D47 D(16,17,18,27) -0.0012 -DE/DX = 0.0 ! ! D48 D(22,17,18,19) 0.0007 -DE/DX = 0.0 ! ! D49 D(22,17,18,27) -179.9994 -DE/DX = 0.0 ! ! D50 D(16,17,22,21) -179.9994 -DE/DX = 0.0 ! ! D51 D(16,17,22,23) 0.0019 -DE/DX = 0.0 ! ! D52 D(18,17,22,21) -0.0011 -DE/DX = 0.0 ! ! D53 D(18,17,22,23) -179.9998 -DE/DX = 0.0 ! ! D54 D(17,18,19,20) -0.0001 -DE/DX = 0.0 ! ! D55 D(17,18,19,26) -179.9996 -DE/DX = 0.0 ! ! D56 D(27,18,19,20) 180.0 -DE/DX = 0.0 ! ! D57 D(27,18,19,26) 0.0005 -DE/DX = 0.0 ! ! D58 D(18,19,20,21) -0.0001 -DE/DX = 0.0 ! ! D59 D(18,19,20,25) -179.9997 -DE/DX = 0.0 ! ! D60 D(26,19,20,21) 179.9994 -DE/DX = 0.0 ! ! D61 D(26,19,20,25) -0.0002 -DE/DX = 0.0 ! ! D62 D(19,20,21,22) -0.0003 -DE/DX = 0.0 ! ! D63 D(19,20,21,24) 179.9995 -DE/DX = 0.0 ! ! D64 D(25,20,21,22) 179.9993 -DE/DX = 0.0 ! ! D65 D(25,20,21,24) -0.0009 -DE/DX = 0.0 ! ! D66 D(20,21,22,17) 0.0009 -DE/DX = 0.0 ! ! D67 D(20,21,22,23) 179.9996 -DE/DX = 0.0 ! ! D68 D(24,21,22,17) -179.9989 -DE/DX = 0.0 ! ! D69 D(24,21,22,23) -0.0002 -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 0.161506D+01 0.410509D+01 0.136931D+02 x 0.128067D+01 0.325513D+01 0.108579D+02 y 0.112010D+00 0.284702D+00 0.949662D+00 z -0.977641D+00 -0.248492D+01 -0.828879D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.218578D+03 0.323899D+02 0.360386D+02 aniso 0.320258D+03 0.474574D+02 0.528035D+02 xx 0.310781D+03 0.460530D+02 0.512409D+02 yx 0.231001D+02 0.342309D+01 0.380870D+01 yy 0.693084D+02 0.102704D+02 0.114274D+02 zx -0.127743D+03 -0.189295D+02 -0.210619D+02 zy -0.178053D+02 -0.263847D+01 -0.293569D+01 zz 0.275644D+03 0.408462D+02 0.454476D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.10229816 -0.03006971 -0.13578727 7 2.18619197 -0.19486662 -1.64388214 6 4.63187307 -0.23892548 -0.39505741 1 5.73423204 -1.91378238 -0.93117000 1 5.76601474 1.44455809 -0.83909992 1 4.34815716 -0.29665458 1.64642088 6 2.04065805 -0.13419916 -4.24572710 6 -0.31706188 0.00125535 -5.50612597 6 -0.43099608 0.04743803 -8.12317630 6 1.76423584 -0.03313142 -9.60657417 6 4.11669487 -0.16108830 -8.36997686 6 4.25768768 -0.20852730 -5.76191185 1 6.10218757 -0.30326060 -4.87735267 1 5.82118216 -0.21949697 -9.50673131 7 1.40925062 0.02607995 -12.23581396 7 3.41284835 -0.04908460 -13.54009877 6 3.01984745 0.01248951 -16.18896595 6 0.64395105 0.14669170 -17.37214933 6 0.49407538 0.19611805 -19.99448598 6 2.69136158 0.11329148 -21.46817525 6 5.05216031 -0.01995161 -20.29830200 6 5.21495800 -0.07007589 -17.66983398 1 7.02600397 -0.17329863 -16.71011144 1 6.76349688 -0.08470464 -21.43177825 1 2.55641878 0.15278626 -23.51716283 1 -1.34390185 0.29990864 -20.90678212 1 -1.03660875 0.20934216 -16.20164296 1 -2.24243780 0.15050144 -9.08304811 1 -2.06128856 0.07162701 -4.43721061 1 -1.40088385 -1.59641506 -0.54667703 1 0.39360060 -0.12714668 1.86320030 1 -1.12358774 1.75044650 -0.46044099 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.161506D+01 0.410509D+01 0.136931D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.161506D+01 0.410509D+01 0.136931D+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 0.218578D+03 0.323899D+02 0.360386D+02 aniso 0.320258D+03 0.474574D+02 0.528035D+02 xx 0.165171D+03 0.244758D+02 0.272330D+02 yx -0.439896D+01 -0.651859D+00 -0.725291D+00 yy 0.671510D+02 0.995075D+01 0.110717D+02 zx -0.168437D+02 -0.249598D+01 -0.277715D+01 zy -0.397187D+01 -0.588570D+00 -0.654872D+00 zz 0.423412D+03 0.627431D+02 0.698112D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\6-31G(d)\C14H15N3\BESSELMAN\31-Dec-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C14H15N3 butter yellow C1\\0,1\C,-0.0904538107,0.0127355705,0.0 016741489\N,0.0104339304,0.0028477267,1.4510787029\C,1.3209462866,0.02 75895024,2.0789013421\H,1.4204863094,0.8715709901,2.774661382\H,1.5302 313454,-0.8974586859,2.6352535616\H,2.0851959095,0.1381128382,1.308033 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DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 1 hours 25 minutes 59.1 seconds. Elapsed time: 0 days 0 hours 7 minutes 10.7 seconds. File lengths (MBytes): RWF= 287 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 31 07:14:10 2020.