Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199587/Gau-608229.inp" -scrdir="/scratch/webmo-1704971/199587/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 608231. 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). 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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 19-Jan-2025 ****************************************** ------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq ------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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; 1/5=1,11=1,18=20,26=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; ------------------------------------------------------------- C16H13ON3 1-phenyl-2-(4-phenyl-1H-1,2-3-triazol-1-yl)ethanone ------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 N 2 B5 3 A4 4 D3 0 C 4 B6 3 A5 2 D4 0 C 7 B7 4 A6 3 D5 0 C 8 B8 7 A7 4 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 H 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 12 D14 0 H 3 B17 2 A16 6 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 H 25 B25 24 A24 23 D23 0 H 24 B26 23 A25 22 D24 0 H 23 B27 22 A26 21 D25 0 H 22 B28 21 A27 20 D26 0 H 21 B29 20 A28 25 D27 0 O 19 B30 1 A29 2 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.26636 B2 1.94675 B3 1.37976 B4 1.93811 B5 1.32279 B6 1.46589 B7 1.39967 B8 1.38874 B9 1.39159 B10 1.39174 B11 1.3887 B12 1.08204 B13 1.08374 B14 1.08345 B15 1.08368 B16 1.08378 B17 1.07472 B18 1.53566 B19 1.49302 B20 1.4 B21 1.38588 B22 1.39359 B23 1.39073 B24 1.38969 B25 1.08236 B26 1.08307 B27 1.08351 B28 1.08322 B29 1.08224 B30 1.21111 B31 1.08989 B32 1.09497 A1 118.78649 A2 99.59724 A3 110.51006 A4 101.49513 A5 130.28344 A6 121.28277 A7 120.75396 A8 120.23538 A9 119.44744 A10 120.44919 A11 120.53354 A12 119.99573 A13 120.23484 A14 119.66488 A15 120.01964 A16 127.62596 A17 117.86415 A18 117.53059 A19 117.9395 A20 120.41748 A21 120.03033 A22 120.04152 A23 120.01565 A24 118.77229 A25 120.14724 A26 120.02115 A27 119.92688 A28 118.45736 A29 120.55425 A30 99.71342 A31 111.83916 D1 -179.15846 D2 -2.20817 D3 -3.15133 D4 -179.02764 D5 -7.19372 D6 179.71714 D7 0.20389 D8 0.03558 D9 -0.16814 D10 179.98851 D11 179.87035 D12 179.8782 D13 179.8955 D14 179.13157 D15 176.37722 D16 61.71264 D17 166.2976 D18 178.85999 D19 -179.97376 D20 0.15701 D21 -0.06986 D22 -0.09461 D23 -179.77542 D24 -179.91567 D25 -179.98961 D26 -179.82776 D27 -179.93005 D28 -15.18233 D29 -178.66703 D30 -65.15618 Add virtual bond connecting atoms N2 and C3 Dist= 3.68D+00. Add virtual bond connecting atoms N5 and C4 Dist= 3.66D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2664 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.5357 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.9467 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3228 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0747 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.9381 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.4659 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.2973 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3997 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.3998 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3887 calculate D2E/DX2 analytically ! ! R15 R(8,17) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3916 calculate D2E/DX2 analytically ! ! R17 R(9,16) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3917 calculate D2E/DX2 analytically ! ! R19 R(10,15) 1.0834 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.3887 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.082 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.493 calculate D2E/DX2 analytically ! ! R24 R(19,31) 1.2111 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4 calculate D2E/DX2 analytically ! ! R26 R(20,25) 1.3993 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.3859 calculate D2E/DX2 analytically ! ! R28 R(21,30) 1.0822 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.3936 calculate D2E/DX2 analytically ! ! R30 R(22,29) 1.0832 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.3907 calculate D2E/DX2 analytically ! ! R32 R(23,28) 1.0835 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.3897 calculate D2E/DX2 analytically ! ! R34 R(24,27) 1.0831 calculate D2E/DX2 analytically ! ! R35 R(25,26) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 117.8641 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 99.7134 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 111.8392 calculate D2E/DX2 analytically ! ! A4 A(19,1,32) 110.5991 calculate D2E/DX2 analytically ! ! A5 A(19,1,33) 108.5716 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 107.591 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.7865 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 139.534 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 101.4951 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 99.5972 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 127.626 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 132.7747 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.5101 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 130.2834 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 119.1343 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 96.0009 calculate D2E/DX2 analytically ! ! A17 A(2,6,5) 131.2683 calculate D2E/DX2 analytically ! ! A18 A(4,7,8) 121.2828 calculate D2E/DX2 analytically ! ! A19 A(4,7,12) 120.1385 calculate D2E/DX2 analytically ! ! A20 A(8,7,12) 118.5787 calculate D2E/DX2 analytically ! ! A21 A(7,8,9) 120.754 calculate D2E/DX2 analytically ! ! A22 A(7,8,17) 120.0196 calculate D2E/DX2 analytically ! ! A23 A(9,8,17) 119.224 calculate D2E/DX2 analytically ! ! A24 A(8,9,10) 120.2354 calculate D2E/DX2 analytically ! ! A25 A(8,9,16) 119.6649 calculate D2E/DX2 analytically ! ! A26 A(10,9,16) 120.099 calculate D2E/DX2 analytically ! ! A27 A(9,10,11) 119.4474 calculate D2E/DX2 analytically ! ! A28 A(9,10,15) 120.2348 calculate D2E/DX2 analytically ! ! A29 A(11,10,15) 120.3175 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 120.4492 calculate D2E/DX2 analytically ! ! A31 A(10,11,14) 119.9957 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 119.5551 calculate D2E/DX2 analytically ! ! A33 A(7,12,11) 120.5346 calculate D2E/DX2 analytically ! ! A34 A(7,12,13) 118.9319 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 120.5335 calculate D2E/DX2 analytically ! ! A36 A(1,19,20) 117.5306 calculate D2E/DX2 analytically ! ! A37 A(1,19,31) 120.5543 calculate D2E/DX2 analytically ! ! A38 A(20,19,31) 121.898 calculate D2E/DX2 analytically ! ! A39 A(19,20,21) 117.9395 calculate D2E/DX2 analytically ! ! A40 A(19,20,25) 122.9018 calculate D2E/DX2 analytically ! ! A41 A(21,20,25) 119.1586 calculate D2E/DX2 analytically ! ! A42 A(20,21,22) 120.4175 calculate D2E/DX2 analytically ! ! A43 A(20,21,30) 118.4574 calculate D2E/DX2 analytically ! ! A44 A(22,21,30) 121.125 calculate D2E/DX2 analytically ! ! A45 A(21,22,23) 120.0303 calculate D2E/DX2 analytically ! ! A46 A(21,22,29) 119.9269 calculate D2E/DX2 analytically ! ! A47 A(23,22,29) 120.0428 calculate D2E/DX2 analytically ! ! A48 A(22,23,24) 120.0415 calculate D2E/DX2 analytically ! ! A49 A(22,23,28) 120.0212 calculate D2E/DX2 analytically ! ! A50 A(24,23,28) 119.9373 calculate D2E/DX2 analytically ! ! A51 A(23,24,25) 120.0157 calculate D2E/DX2 analytically ! ! A52 A(23,24,27) 120.1472 calculate D2E/DX2 analytically ! ! A53 A(25,24,27) 119.8369 calculate D2E/DX2 analytically ! ! A54 A(20,25,24) 120.3361 calculate D2E/DX2 analytically ! ! A55 A(20,25,26) 120.8916 calculate D2E/DX2 analytically ! ! A56 A(24,25,26) 118.7723 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 61.7126 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,6) -112.2521 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) -178.667 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,6) 7.3682 calculate D2E/DX2 analytically ! ! D5 D(33,1,2,3) -65.1562 calculate D2E/DX2 analytically ! ! D6 D(33,1,2,6) 120.8791 calculate D2E/DX2 analytically ! ! D7 D(2,1,19,20) 166.2976 calculate D2E/DX2 analytically ! ! D8 D(2,1,19,31) -15.1823 calculate D2E/DX2 analytically ! ! D9 D(32,1,19,20) 52.5576 calculate D2E/DX2 analytically ! ! D10 D(32,1,19,31) -128.9224 calculate D2E/DX2 analytically ! ! D11 D(33,1,19,20) -65.2744 calculate D2E/DX2 analytically ! ! D12 D(33,1,19,31) 113.2457 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.1585 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,18) 0.3701 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -3.1513 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,18) 176.3772 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,5) -173.6764 calculate D2E/DX2 analytically ! ! D18 D(3,2,6,5) 11.7193 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -2.2082 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) -179.0276 calculate D2E/DX2 analytically ! ! D21 D(18,3,4,5) 178.3005 calculate D2E/DX2 analytically ! ! D22 D(18,3,4,7) 1.4811 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 7.2802 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) -175.4972 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,8) -7.1937 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,12) 172.8291 calculate D2E/DX2 analytically ! ! D27 D(5,4,7,8) 176.2169 calculate D2E/DX2 analytically ! ! D28 D(5,4,7,12) -3.7603 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,2) -12.4343 calculate D2E/DX2 analytically ! ! D30 D(4,7,8,9) 179.7171 calculate D2E/DX2 analytically ! ! D31 D(4,7,8,17) -0.846 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,9) -0.3053 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,17) 179.1316 calculate D2E/DX2 analytically ! ! D34 D(4,7,12,11) -179.85 calculate D2E/DX2 analytically ! ! D35 D(4,7,12,13) 0.223 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,11) 0.1722 calculate D2E/DX2 analytically ! ! D37 D(8,7,12,13) -179.7548 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) 0.2039 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,16) 179.8955 calculate D2E/DX2 analytically ! ! D40 D(17,8,9,10) -179.2374 calculate D2E/DX2 analytically ! ! D41 D(17,8,9,16) 0.4542 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,11) 0.0356 calculate D2E/DX2 analytically ! ! D43 D(8,9,10,15) 179.8782 calculate D2E/DX2 analytically ! ! D44 D(16,9,10,11) -179.6547 calculate D2E/DX2 analytically ! ! D45 D(16,9,10,15) 0.1879 calculate D2E/DX2 analytically ! ! D46 D(9,10,11,12) -0.1681 calculate D2E/DX2 analytically ! ! D47 D(9,10,11,14) 179.8704 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,12) 179.9894 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,14) 0.0279 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,7) 0.0627 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) 179.9885 calculate D2E/DX2 analytically ! ! D52 D(14,11,12,7) -179.9756 calculate D2E/DX2 analytically ! ! D53 D(14,11,12,13) -0.0498 calculate D2E/DX2 analytically ! ! D54 D(1,19,20,21) 178.86 calculate D2E/DX2 analytically ! ! D55 D(1,19,20,25) -1.0302 calculate D2E/DX2 analytically ! ! D56 D(31,19,20,21) 0.3611 calculate D2E/DX2 analytically ! ! D57 D(31,19,20,25) -179.5291 calculate D2E/DX2 analytically ! ! D58 D(19,20,21,22) -179.9738 calculate D2E/DX2 analytically ! ! D59 D(19,20,21,30) 0.1755 calculate D2E/DX2 analytically ! ! D60 D(25,20,21,22) -0.0793 calculate D2E/DX2 analytically ! ! D61 D(25,20,21,30) -179.9301 calculate D2E/DX2 analytically ! ! D62 D(19,20,25,24) 179.8033 calculate D2E/DX2 analytically ! ! D63 D(19,20,25,26) -0.2499 calculate D2E/DX2 analytically ! ! D64 D(21,20,25,24) -0.0856 calculate D2E/DX2 analytically ! ! D65 D(21,20,25,26) 179.8611 calculate D2E/DX2 analytically ! ! D66 D(20,21,22,23) 0.157 calculate D2E/DX2 analytically ! ! D67 D(20,21,22,29) -179.8278 calculate D2E/DX2 analytically ! ! D68 D(30,21,22,23) -179.9963 calculate D2E/DX2 analytically ! ! D69 D(30,21,22,29) 0.0189 calculate D2E/DX2 analytically ! ! D70 D(21,22,23,24) -0.0699 calculate D2E/DX2 analytically ! ! D71 D(21,22,23,28) -179.9896 calculate D2E/DX2 analytically ! ! D72 D(29,22,23,24) 179.9149 calculate D2E/DX2 analytically ! ! D73 D(29,22,23,28) -0.0049 calculate D2E/DX2 analytically ! ! D74 D(22,23,24,25) -0.0946 calculate D2E/DX2 analytically ! ! D75 D(22,23,24,27) -179.9157 calculate D2E/DX2 analytically ! ! D76 D(28,23,24,25) 179.8252 calculate D2E/DX2 analytically ! ! D77 D(28,23,24,27) 0.0041 calculate D2E/DX2 analytically ! ! D78 D(23,24,25,20) 0.1724 calculate D2E/DX2 analytically ! ! D79 D(23,24,25,26) -179.7754 calculate D2E/DX2 analytically ! ! D80 D(27,24,25,20) 179.9941 calculate D2E/DX2 analytically ! ! D81 D(27,24,25,26) 0.0462 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 182 maximum allowed number of steps= 198. Search for a saddle point of order 1. 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 1.266360 3 6 0 1.706168 0.000000 2.203810 4 6 0 1.252727 -0.019981 3.506778 5 7 0 -0.684039 0.035678 3.552704 6 7 0 -0.853729 -0.090261 2.272729 7 6 0 1.997077 -0.011994 4.769598 8 6 0 3.391601 -0.129771 4.792030 9 6 0 4.086256 -0.115040 5.994456 10 6 0 3.400375 0.013449 7.198440 11 6 0 2.013260 0.126217 7.187027 12 6 0 1.316091 0.114562 5.986064 13 1 0 0.237641 0.201958 5.975611 14 1 0 1.469976 0.224589 8.119586 15 1 0 3.942167 0.022961 8.136646 16 1 0 5.165837 -0.209206 5.991371 17 1 0 3.941156 -0.243134 3.864816 18 1 0 2.691090 0.005498 1.773775 19 6 0 0.643364 -1.195488 -0.717731 20 6 0 0.371424 -1.351964 -2.177417 21 6 0 0.973326 -2.425010 -2.845457 22 6 0 0.756518 -2.618462 -4.200539 23 6 0 -0.062291 -1.740452 -4.908163 24 6 0 -0.663885 -0.670074 -4.255094 25 6 0 -0.450472 -0.476353 -2.895620 26 1 0 -0.931547 0.361022 -2.406872 27 1 0 -1.301661 0.012558 -4.803089 28 1 0 -0.231828 -1.891934 -5.967550 29 1 0 1.223999 -3.452973 -4.708898 30 1 0 1.605850 -3.095842 -2.278754 31 8 0 1.364760 -1.959601 -0.115636 32 1 0 -1.073976 0.024990 -0.183887 33 1 0 0.427032 0.922330 -0.407333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.266360 0.000000 3 C 2.787075 1.946747 0.000000 4 C 3.723871 2.566943 1.379758 0.000000 5 N 3.618133 2.386744 2.744791 1.938110 0.000000 6 N 2.429464 1.322792 2.562415 2.442330 1.297302 7 C 5.170834 4.032509 2.582254 1.465890 2.944739 8 C 5.872253 4.893889 3.091344 2.497741 4.263115 9 C 7.255634 6.250249 4.477393 3.771799 5.361025 10 C 7.961173 6.837566 5.274168 4.271052 5.474882 11 C 7.464751 6.254873 4.994265 3.760853 4.526801 12 C 6.130105 4.901104 3.804041 2.483743 3.150871 13 H 5.983743 4.719566 4.052633 2.678580 2.597619 14 H 8.254632 7.012701 5.924747 4.624393 5.052909 15 H 9.041361 7.920987 6.340249 5.354494 6.512639 16 H 7.913669 7.003953 5.134072 4.639121 6.342564 17 H 5.525272 4.726923 2.795215 2.721331 4.644091 18 H 3.223085 2.738515 1.074724 2.252296 3.815363 19 C 1.535658 2.404106 3.330788 4.427145 4.638359 20 C 2.589770 3.718248 4.775406 5.904316 5.989477 21 C 3.863245 4.871866 5.649145 6.798023 7.052539 22 C 5.007314 6.108654 6.983830 8.148685 8.320603 23 C 5.207986 6.415434 7.532383 8.689104 8.667611 24 C 4.358391 5.601446 6.912568 8.021389 7.839655 25 C 2.968915 4.213303 5.557176 6.640773 6.472836 26 H 2.605984 3.806672 5.324122 6.315653 5.973580 27 H 4.976358 6.207470 7.625210 8.693666 8.378619 28 H 6.264568 7.480816 8.608505 9.770926 9.723960 29 H 5.966148 7.008917 7.742161 8.904134 9.168716 30 H 4.166019 4.973010 5.448641 6.561860 7.003993 31 O 2.390811 2.759079 3.055557 4.110543 4.651390 32 H 1.089891 1.804789 3.664822 4.363092 3.756896 33 H 1.094974 1.958136 3.050401 4.109743 4.207436 6 7 8 9 10 6 N 0.000000 7 C 3.790459 0.000000 8 C 4.936727 1.399669 0.000000 9 C 6.185089 2.423957 1.388737 0.000000 10 C 6.509285 2.805204 2.410684 1.391590 0.000000 11 C 5.693577 2.421431 2.775133 2.403694 1.391738 12 C 4.305686 1.399839 2.406898 2.779677 2.413363 13 H 3.871410 2.143795 3.385021 3.861694 3.396135 14 H 6.299562 3.399445 3.858865 3.387691 2.149309 15 H 7.576211 3.888652 3.393067 2.151461 1.083448 16 H 7.076555 3.401862 2.143045 1.083684 2.150220 17 H 5.054606 2.156733 1.083784 2.138417 3.386935 18 H 3.581043 3.075209 3.101431 4.446927 5.470845 19 C 3.522167 5.774424 6.248682 7.620651 8.469262 20 C 4.785049 7.259427 7.693401 9.061428 9.947141 21 C 5.914813 8.053557 8.333510 9.652480 10.616804 22 C 7.133575 9.423164 9.695543 11.013274 11.993902 23 C 7.410446 10.044283 10.421968 11.777925 12.713618 24 C 6.556271 9.431800 9.929217 11.310401 12.172463 25 C 5.198415 8.059882 8.601257 9.987287 10.814758 26 H 4.701955 7.760006 8.411580 9.797311 10.542693 27 H 7.090727 10.125147 10.682381 12.067846 12.889757 28 H 8.457835 11.126029 11.489256 12.841058 13.790093 29 H 8.022961 10.113351 10.296107 11.571348 12.591164 30 H 5.983230 7.703405 7.872895 9.136936 10.134359 31 O 3.757713 5.297028 5.616187 6.938456 7.844257 32 H 2.469160 5.828356 6.687681 8.051057 8.632421 33 H 3.138219 5.489864 6.076920 7.446406 8.216728 11 12 13 14 15 11 C 0.000000 12 C 1.388702 0.000000 13 H 2.150834 1.082036 0.000000 14 H 1.083744 2.141892 2.473013 0.000000 15 H 2.152468 3.395536 4.292508 2.480458 0.000000 16 H 3.388339 3.863340 4.945343 4.286824 2.480620 17 H 3.858793 3.393907 4.285975 4.942525 4.280109 18 H 5.456860 4.432369 4.869644 6.465944 6.484722 19 C 8.130726 6.863647 6.849692 8.988775 9.527156 20 C 9.621510 8.347785 8.300870 10.474761 11.000933 21 C 10.403892 9.195797 9.233279 11.291555 11.636717 22 C 11.780888 10.561696 10.572513 12.664022 13.012748 23 C 12.413138 11.136661 11.059813 13.263917 13.759083 24 C 11.778086 10.460271 10.307304 12.589142 13.238249 25 C 10.396771 9.074924 8.923696 11.203313 11.885096 26 H 10.038422 8.692180 8.465124 10.797789 11.620376 27 H 12.440438 11.102650 10.889705 13.218262 13.961897 28 H 13.496527 12.219286 12.134408 14.346540 14.832983 29 H 12.447753 11.274662 11.335350 13.347471 13.582289 30 H 10.007430 8.871182 8.993443 10.916465 11.120516 31 O 7.622341 6.444786 6.560947 8.520601 8.869822 32 H 7.991973 6.617306 6.300084 8.686725 9.715604 33 H 7.798988 6.505262 6.426257 8.618754 9.282489 16 17 18 19 20 16 H 0.000000 17 H 2.454227 0.000000 18 H 4.894751 2.448864 0.000000 19 C 8.150924 5.725570 3.441388 0.000000 20 C 9.540513 7.105004 4.778648 1.493024 0.000000 21 C 10.028782 7.654827 5.495033 2.479480 1.399997 22 C 11.363171 8.990777 6.805892 3.763989 2.417713 23 C 12.185150 9.758828 7.434901 4.284234 2.792133 24 C 11.797801 9.344604 6.932497 3.807611 2.419417 25 C 10.516316 8.065004 5.648438 2.541031 1.399294 26 H 10.393928 7.965068 5.543258 2.785007 2.164417 27 H 12.585629 10.133365 7.693975 4.683230 3.399306 28 H 13.228081 10.807764 8.489511 5.367643 3.875640 29 H 11.855626 9.549586 7.492558 4.621990 3.398459 30 H 9.455218 7.164849 5.217188 2.640932 2.138969 31 O 7.403216 5.042626 3.031607 1.211114 2.367885 32 H 8.782022 6.451002 4.243647 2.173433 2.821231 33 H 8.042391 5.653196 3.274717 2.151347 2.882482 21 22 23 24 25 21 C 0.000000 22 C 1.385885 0.000000 23 C 2.407463 1.393586 0.000000 24 C 2.783404 2.411791 1.390728 0.000000 25 C 2.413915 2.783572 2.408103 1.389691 0.000000 26 H 3.403362 3.865764 3.380570 2.133243 1.082360 27 H 3.866474 3.394324 2.149447 1.083071 2.145225 28 H 3.388809 2.151045 1.083507 2.147584 3.389458 29 H 2.142885 1.083225 2.151041 3.393312 3.866795 30 H 1.082245 2.154649 3.396110 3.865483 3.386843 31 O 2.796739 4.182163 5.005279 4.786793 3.636400 32 H 4.156670 5.145099 5.143839 4.150424 2.827296 33 H 4.177029 5.199441 5.252363 4.304778 2.986285 26 27 28 29 30 26 H 0.000000 27 H 2.449543 0.000000 28 H 4.271280 2.475399 0.000000 29 H 4.948965 4.289258 2.477999 0.000000 30 H 4.290070 4.948538 4.293444 2.485750 0.000000 31 O 3.988492 5.742074 6.066181 4.831980 2.455249 32 H 2.252747 4.624827 6.150981 6.152450 4.616224 33 H 2.481726 4.810274 6.266593 6.187236 4.586669 31 32 33 31 O 0.000000 32 H 3.144946 0.000000 33 H 3.044658 1.763000 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392182 0.982851 0.484799 2 7 0 0.178296 1.175420 0.179731 3 6 0 -1.124363 -0.209676 0.597357 4 6 0 -2.262792 0.386093 0.094593 5 7 0 -1.856964 2.150492 -0.597121 6 7 0 -0.569899 2.055075 -0.465395 7 6 0 -3.650825 -0.085001 0.078242 8 6 0 -3.983929 -1.379500 0.493438 9 6 0 -5.303371 -1.812460 0.478926 10 6 0 -6.315381 -0.961480 0.045120 11 6 0 -5.993801 0.325963 -0.374417 12 6 0 -4.675654 0.762684 -0.358455 13 1 0 -4.424075 1.763285 -0.684503 14 1 0 -6.774635 0.995386 -0.715992 15 1 0 -7.344524 -1.299934 0.031941 16 1 0 -5.541169 -2.818965 0.802608 17 1 0 -3.207331 -2.059999 0.822684 18 1 0 -0.946267 -1.154636 1.077319 19 6 0 2.117112 -0.202720 -0.168763 20 6 0 3.605491 -0.246695 -0.059614 21 6 0 4.273220 -1.336338 -0.631286 22 6 0 5.654129 -1.429246 -0.559612 23 6 0 6.387311 -0.436216 0.087239 24 6 0 5.734282 0.649758 0.660247 25 6 0 4.349926 0.746486 0.586475 26 1 0 3.862763 1.602037 1.036151 27 1 0 6.302515 1.423193 1.162195 28 1 0 7.466936 -0.508917 0.143041 29 1 0 6.162856 -2.274409 -1.007129 30 1 0 3.686430 -2.097287 -1.129168 31 8 0 1.490120 -1.076905 -0.725073 32 1 0 1.818830 1.926952 0.146410 33 1 0 1.535459 0.924608 1.568795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2052939 0.1157511 0.1084261 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1303.7704528577 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.11D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 5.22D-07 NBFU= 617 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.024673859 A.U. after 17 cycles NFock= 17 Conv=0.62D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 617 NBasis= 618 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 617 NOA= 69 NOB= 69 NVA= 548 NVB= 548 **** Warning!!: The largest alpha MO coefficient is 0.19034901D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.32D-01 1.31D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 1.29D-01 8.75D-02. 96 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 1.80D-03 4.79D-03. 96 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.85D-05 5.58D-04. 96 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 6.16D-08 1.91D-05. 96 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.25D-10 7.80D-07. 51 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 2.01D-13 3.20D-08. 1 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 2.92D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 628 with 102 vectors. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13399 -14.42094 -14.40170 -14.38015 -10.28177 Alpha occ. eigenvalues -- -10.23737 -10.22313 -10.22085 -10.20744 -10.20633 Alpha occ. eigenvalues -- -10.20290 -10.19983 -10.19865 -10.19780 -10.19533 Alpha occ. eigenvalues -- -10.17929 -10.17724 -10.17646 -10.17497 -10.17361 Alpha occ. eigenvalues -- -1.07621 -1.06058 -0.94453 -0.88803 -0.86675 Alpha occ. eigenvalues -- -0.79861 -0.78846 -0.77732 -0.77138 -0.75236 Alpha occ. eigenvalues -- -0.72547 -0.67553 -0.63818 -0.62641 -0.61216 Alpha occ. eigenvalues -- -0.60631 -0.56368 -0.55778 -0.55123 -0.53050 Alpha occ. eigenvalues -- -0.51897 -0.50791 -0.48515 -0.48085 -0.46851 Alpha occ. eigenvalues -- -0.46422 -0.45494 -0.45023 -0.44749 -0.44193 Alpha occ. eigenvalues -- -0.42689 -0.42421 -0.41519 -0.39357 -0.38615 Alpha occ. eigenvalues -- -0.38162 -0.38132 -0.37127 -0.36355 -0.35017 Alpha occ. eigenvalues -- -0.32050 -0.30764 -0.29230 -0.28560 -0.28231 Alpha occ. eigenvalues -- -0.26090 -0.26024 -0.25245 -0.22938 Alpha virt. eigenvalues -- -0.08515 -0.05295 -0.04554 -0.03680 -0.03126 Alpha virt. eigenvalues -- -0.01386 -0.00978 -0.00399 0.00532 0.00943 Alpha virt. eigenvalues -- 0.01420 0.01556 0.02697 0.03028 0.03291 Alpha virt. eigenvalues -- 0.03585 0.03995 0.04215 0.05005 0.05110 Alpha virt. eigenvalues -- 0.05585 0.06082 0.06266 0.06835 0.07199 Alpha virt. eigenvalues -- 0.07314 0.07860 0.08634 0.09130 0.09244 Alpha virt. eigenvalues -- 0.09661 0.10108 0.11140 0.11356 0.11731 Alpha virt. eigenvalues -- 0.11937 0.12361 0.12879 0.13014 0.13561 Alpha virt. eigenvalues -- 0.14019 0.14183 0.14282 0.14367 0.14810 Alpha virt. eigenvalues -- 0.14887 0.15551 0.15700 0.15942 0.16402 Alpha virt. eigenvalues -- 0.16625 0.16844 0.17524 0.17717 0.17950 Alpha virt. eigenvalues -- 0.18231 0.18604 0.18793 0.19195 0.19435 Alpha virt. eigenvalues -- 0.19922 0.20067 0.20239 0.20482 0.20838 Alpha virt. eigenvalues -- 0.21093 0.21264 0.21480 0.21821 0.22295 Alpha virt. eigenvalues -- 0.22505 0.22568 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-0.527575 0.632689 0.120016 5.349102 -0.129665 24 C 0.396710 -0.066789 -1.582601 0.822919 -0.129665 8.014248 25 C 0.008776 -0.316844 -0.948899 -0.354832 0.377547 -1.079279 26 H -0.001991 -0.067987 0.027430 -0.005435 0.025514 -0.087119 27 H -0.002813 0.034596 -0.000875 0.015538 -0.074437 0.391902 28 H 0.000931 0.001245 0.016851 -0.064535 0.425575 -0.056158 29 H 0.004660 0.019750 -0.040698 0.416112 -0.074939 0.018682 30 H 0.029861 -0.112577 0.483685 -0.099515 0.029443 -0.012187 31 O 0.331352 -0.020756 -0.001031 0.075979 -0.004105 -0.011439 32 H -0.041095 0.000343 0.008983 -0.001431 0.001691 -0.007130 33 H 0.068266 -0.096141 0.003868 0.002549 -0.000383 0.026250 25 26 27 28 29 30 1 C 0.592537 -0.008169 0.003934 0.000014 0.000318 0.010876 2 N 0.018287 0.001149 -0.000001 0.000001 0.000007 0.000512 3 C -0.132243 0.000259 -0.000020 -0.000001 -0.000006 -0.001448 4 C 0.116361 -0.000777 0.000016 0.000000 0.000003 0.001138 5 N -0.010554 0.000041 -0.000000 0.000000 -0.000000 0.000000 6 N -0.013474 0.000101 0.000000 -0.000000 0.000001 0.000197 7 C 0.014527 -0.000084 0.000000 -0.000000 -0.000000 -0.000017 8 C 0.008545 -0.000007 0.000000 -0.000000 0.000000 0.000030 9 C 0.000266 0.000000 0.000000 -0.000000 0.000000 0.000002 10 C 0.000065 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000084 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 C -0.002505 0.000005 0.000000 -0.000000 -0.000000 0.000004 13 H -0.000018 0.000000 0.000000 -0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H -0.000050 0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H -0.000867 0.000003 0.000000 -0.000000 0.000000 0.000014 19 C 0.008776 -0.001991 -0.002813 0.000931 0.004660 0.029861 20 C -0.316844 -0.067987 0.034596 0.001245 0.019750 -0.112577 21 C -0.948899 0.027430 -0.000875 0.016851 -0.040698 0.483685 22 C -0.354832 -0.005435 0.015538 -0.064535 0.416112 -0.099515 23 C 0.377547 0.025514 -0.074437 0.425575 -0.074939 0.029443 24 C -1.079279 -0.087119 0.391902 -0.056158 0.018682 -0.012187 25 C 8.138995 0.442085 -0.028846 0.013944 -0.005498 0.008704 26 H 0.442085 0.582004 -0.005712 -0.000418 0.000108 -0.000366 27 H -0.028846 -0.005712 0.579932 -0.005525 -0.000377 0.000094 28 H 0.013944 -0.000418 -0.005525 0.579324 -0.005627 -0.000325 29 H -0.005498 0.000108 -0.000377 -0.005627 0.578357 -0.005338 30 H 0.008704 -0.000366 0.000094 -0.000325 -0.005338 0.531463 31 O -0.106543 0.000088 0.000023 0.000005 0.000137 0.008017 32 H 0.011780 -0.000221 0.000008 -0.000000 0.000001 -0.000011 33 H 0.016407 -0.001770 -0.000007 0.000001 -0.000003 -0.000028 31 32 33 1 C -0.013240 0.388464 0.310749 2 N 0.021349 -0.078523 -0.037722 3 C 0.216124 0.028085 0.044595 4 C -0.195058 -0.014959 -0.023437 5 N -0.002848 -0.021732 0.017679 6 N -0.025412 0.043175 -0.049005 7 C -0.007094 -0.000498 -0.003753 8 C -0.011179 -0.000026 -0.001473 9 C -0.001244 0.000020 0.000352 10 C 0.000017 -0.000004 -0.000051 11 C -0.000574 -0.000096 0.000218 12 C -0.000433 -0.000855 0.001120 13 H -0.000002 -0.000001 0.000002 14 H 0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 17 H 0.000015 -0.000001 -0.000000 18 H -0.004662 -0.000337 -0.000375 19 C 0.331352 -0.041095 0.068266 20 C -0.020756 0.000343 -0.096141 21 C -0.001031 0.008983 0.003868 22 C 0.075979 -0.001431 0.002549 23 C -0.004105 0.001691 -0.000383 24 C -0.011439 -0.007130 0.026250 25 C -0.106543 0.011780 0.016407 26 H 0.000088 -0.000221 -0.001770 27 H 0.000023 0.000008 -0.000007 28 H 0.000005 -0.000000 0.000001 29 H 0.000137 0.000001 -0.000003 30 H 0.008017 -0.000011 -0.000028 31 O 8.171388 0.001029 -0.003438 32 H 0.001029 0.558058 -0.035315 33 H -0.003438 -0.035315 0.606159 Mulliken charges: 1 1 C -0.571658 2 N 0.392906 3 C -0.130843 4 C 0.056710 5 N 0.030209 6 N -0.191918 7 C 0.776770 8 C -0.721561 9 C -0.340791 10 C -0.119281 11 C -0.194372 12 C -0.054095 13 H 0.123427 14 H 0.085912 15 H 0.085124 16 H 0.083645 17 H 0.080396 18 H 0.148275 19 C 0.102441 20 C 1.316648 21 C 0.147753 22 C -0.235466 23 C -0.047454 24 C -0.463797 25 C -0.768455 26 H 0.101269 27 H 0.092570 28 H 0.094698 29 H 0.094350 30 H 0.127771 31 O -0.416466 32 H 0.160598 33 H 0.154684 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.256376 2 N 0.392906 3 C 0.017432 4 C 0.056710 5 N 0.030209 6 N -0.191918 7 C 0.776770 8 C -0.641165 9 C -0.257146 10 C -0.034157 11 C -0.108460 12 C 0.069332 19 C 0.102441 20 C 1.316648 21 C 0.275524 22 C -0.141116 23 C 0.047244 24 C -0.371227 25 C -0.667186 31 O -0.416466 APT charges: 1 1 C -0.979166 2 N -0.047906 3 C -0.686307 4 C -0.056115 5 N 0.398812 6 N -0.326881 7 C -0.751943 8 C -0.703097 9 C -0.339669 10 C -0.218448 11 C -0.497781 12 C -0.303600 13 H 0.216211 14 H 1.011954 15 H 1.290636 16 H 0.735687 17 H -0.053776 18 H 0.340016 19 C 0.217395 20 C -0.840293 21 C -0.311936 22 C -0.436474 23 C -0.186011 24 C -0.271863 25 C -0.793156 26 H 0.079144 27 H 0.885148 28 H 1.329062 29 H 0.922284 30 H 0.084359 31 O -0.503569 32 H 0.431713 33 H 0.365572 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.181881 2 N -0.047906 3 C -0.346291 4 C -0.056115 5 N 0.398812 6 N -0.326881 7 C -0.751943 8 C -0.756873 9 C 0.396017 10 C 1.072189 11 C 0.514173 12 C -0.087389 19 C 0.217395 20 C -0.840293 21 C -0.227577 22 C 0.485810 23 C 1.143051 24 C 0.613285 25 C -0.714012 31 O -0.503569 Electronic spatial extent (au): = 9342.2091 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2896 Y= -1.2811 Z= 2.5089 Tot= 5.1319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1244 YY= -116.1262 ZZ= -120.3436 XY= 6.9681 XZ= 1.9032 YZ= 1.1156 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.0737 YY= -8.9282 ZZ= -13.1455 XY= 6.9681 XZ= 1.9032 YZ= 1.1156 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4504 YYY= -23.7236 ZZZ= -2.1682 XYY= 13.6749 XXY= -21.1262 XXZ= -4.3917 XZZ= 14.7672 YZZ= 0.3443 YYZ= 8.5888 XYZ= 26.6961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10008.2387 YYYY= -1102.1062 ZZZZ= -320.9992 XXXY= -32.4024 XXXZ= 110.8439 YYYX= 38.4792 YYYZ= 16.9704 ZZZX= 2.2400 ZZZY= 8.4718 XXYY= -2009.2639 XXZZ= -2155.5322 YYZZ= -232.7762 XXYZ= 41.7901 YYXZ= -32.7957 ZZXY= -1.1647 N-N= 1.303770452858D+03 E-N=-4.601237222268D+03 KE= 8.529797398955D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 524.656 8.788 383.510 44.352 -18.393 242.285 Calling FoFJK, ICntrl= 100127 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 -0.041197918 -0.000546458 -0.126500903 2 7 0.093669640 -0.005374244 0.261766111 3 6 -0.090135492 0.000215914 0.071414706 4 6 -0.000335947 0.009441602 -0.064777707 5 7 0.078443383 -0.022629158 -0.107992605 6 7 -0.019943935 0.022083946 0.016020076 7 6 -0.013172560 0.000240524 -0.003843149 8 6 0.004664821 -0.000887898 0.000387509 9 6 -0.000673567 -0.000184482 -0.001502505 10 6 -0.001281420 0.000161237 0.000410581 11 6 0.000136796 0.000457507 0.001137686 12 6 -0.000084041 -0.000122794 0.000595194 13 1 0.000095019 -0.000135396 0.000093195 14 1 0.000053896 -0.000017091 -0.000001388 15 1 -0.000082827 -0.000046196 0.000006942 16 1 -0.000031432 0.000045265 -0.000185771 17 1 -0.000566501 0.000102892 0.000341681 18 1 -0.005474427 -0.000907076 -0.011235987 19 6 0.003328640 -0.006875326 -0.003951410 20 6 0.001163963 0.000377413 -0.000575364 21 6 -0.000065613 0.000185579 -0.000312450 22 6 -0.000060296 -0.000069188 -0.000020645 23 6 -0.000019905 0.000028335 -0.000134980 24 6 0.000030066 -0.000279406 -0.000064936 25 6 -0.000186297 0.000175218 -0.000102397 26 1 0.000212755 -0.000247775 0.000020135 27 1 -0.000002949 0.000032938 -0.000044567 28 1 0.000014823 -0.000009965 -0.000040525 29 1 -0.000019937 -0.000054921 -0.000049357 30 1 0.000034528 0.000041392 0.000044118 31 8 -0.001917706 0.001221914 -0.000236290 32 1 -0.007627199 0.000259662 -0.024681036 33 1 0.001031638 0.003316039 -0.005983963 ------------------------------------------------------------------- Cartesian Forces: Max 0.261766111 RMS 0.036677150 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.162635005 RMS 0.019017237 Search for a saddle point. Step number 1 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06776 -0.01328 -0.00116 0.00032 0.00157 Eigenvalues --- 0.00341 0.00368 0.00609 0.01216 0.01453 Eigenvalues --- 0.01582 0.01682 0.01700 0.01751 0.01774 Eigenvalues --- 0.02168 0.02188 0.02284 0.02343 0.02448 Eigenvalues --- 0.02500 0.02578 0.02632 0.02695 0.02796 Eigenvalues --- 0.02814 0.02828 0.02848 0.03230 0.03339 Eigenvalues --- 0.04517 0.05041 0.05327 0.09836 0.10840 Eigenvalues --- 0.10932 0.11046 0.11396 0.11530 0.11773 Eigenvalues --- 0.11869 0.12149 0.12398 0.12433 0.12741 Eigenvalues --- 0.12795 0.14702 0.17339 0.17909 0.18576 Eigenvalues --- 0.19181 0.19304 0.19399 0.19596 0.19668 Eigenvalues --- 0.20224 0.21072 0.21230 0.23527 0.26784 Eigenvalues --- 0.28346 0.28807 0.29726 0.31498 0.32026 Eigenvalues --- 0.32129 0.33277 0.34255 0.35321 0.35422 Eigenvalues --- 0.35566 0.35587 0.35608 0.35740 0.35812 Eigenvalues --- 0.36092 0.36435 0.36840 0.36957 0.38161 Eigenvalues --- 0.40932 0.41216 0.41484 0.41846 0.42309 Eigenvalues --- 0.45506 0.45534 0.45895 0.45970 0.50443 Eigenvalues --- 0.50461 0.81929 0.82393 Eigenvectors required to have negative eigenvalues: R5 R9 A17 R6 R11 1 -0.68299 -0.61722 -0.23059 0.13279 0.12626 R7 A8 A16 A9 A12 1 0.11069 -0.10798 0.08655 0.08451 -0.08075 RFO step: Lambda0=3.745996285D-02 Lambda=-1.06982938D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.06360315 RMS(Int)= 0.00202022 Iteration 2 RMS(Cart)= 0.00392321 RMS(Int)= 0.00018144 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00018143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39307 0.16264 0.00000 0.05287 0.05287 2.44594 R2 2.90197 0.00787 0.00000 0.00133 0.00133 2.90330 R3 2.05960 0.01169 0.00000 0.00010 0.00010 2.05969 R4 2.06920 0.00542 0.00000 0.00118 0.00118 2.07038 R5 3.67882 -0.05775 0.00000 -0.01152 -0.01096 3.66786 R6 2.49971 -0.06036 0.00000 -0.03740 -0.03730 2.46241 R7 2.60737 -0.09365 0.00000 -0.07924 -0.07911 2.52825 R8 2.03093 -0.00053 0.00000 -0.00181 -0.00181 2.02912 R9 3.66250 -0.05476 0.00000 0.22360 0.22311 3.88561 R10 2.77013 -0.00776 0.00000 -0.00993 -0.00993 2.76021 R11 2.45154 -0.08825 0.00000 -0.09871 -0.09903 2.35252 R12 2.64499 0.00272 0.00000 0.00248 0.00248 2.64747 R13 2.64531 0.00121 0.00000 0.00003 0.00003 2.64534 R14 2.62433 -0.00122 0.00000 -0.00065 -0.00065 2.62368 R15 2.04805 -0.00059 0.00000 -0.00021 -0.00021 2.04785 R16 2.62972 0.00133 0.00000 0.00073 0.00074 2.63046 R17 2.04787 -0.00003 0.00000 0.00007 0.00007 2.04794 R18 2.63000 -0.00063 0.00000 -0.00041 -0.00041 2.62960 R19 2.04742 -0.00004 0.00000 0.00004 0.00004 2.04746 R20 2.62427 0.00017 0.00000 0.00041 0.00041 2.62468 R21 2.04798 -0.00003 0.00000 -0.00002 -0.00002 2.04796 R22 2.04475 -0.00011 0.00000 -0.00015 -0.00015 2.04460 R23 2.82141 0.00103 0.00000 0.00154 0.00154 2.82295 R24 2.28867 -0.00203 0.00000 0.00015 0.00015 2.28882 R25 2.64561 0.00015 0.00000 -0.00004 -0.00004 2.64557 R26 2.64428 0.00004 0.00000 0.00006 0.00006 2.64434 R27 2.61894 0.00014 0.00000 0.00009 0.00009 2.61903 R28 2.04515 0.00002 0.00000 0.00004 0.00004 2.04518 R29 2.63350 -0.00008 0.00000 -0.00002 -0.00002 2.63348 R30 2.04700 0.00006 0.00000 0.00005 0.00005 2.04705 R31 2.62809 -0.00005 0.00000 -0.00008 -0.00008 2.62802 R32 2.04753 0.00004 0.00000 0.00003 0.00003 2.04756 R33 2.62614 0.00027 0.00000 0.00022 0.00022 2.62636 R34 2.04671 0.00004 0.00000 0.00006 0.00006 2.04676 R35 2.04536 -0.00028 0.00000 -0.00009 -0.00009 2.04527 A1 2.05712 -0.00917 0.00000 -0.01090 -0.01091 2.04621 A2 1.74033 0.02339 0.00000 0.02730 0.02732 1.76765 A3 1.95196 0.00227 0.00000 -0.00458 -0.00462 1.94734 A4 1.93032 -0.01122 0.00000 -0.00853 -0.00848 1.92184 A5 1.89493 0.00062 0.00000 0.00319 0.00313 1.89806 A6 1.87782 -0.00502 0.00000 -0.00531 -0.00532 1.87249 A7 2.07322 0.02063 0.00000 0.02283 0.02246 2.09567 A8 2.43533 -0.04303 0.00000 -0.04046 -0.04085 2.39447 A9 1.77142 0.02238 0.00000 0.01797 0.01874 1.79017 A10 1.73830 0.00302 0.00000 0.03230 0.03307 1.77137 A11 2.22749 -0.01416 0.00000 -0.07083 -0.07126 2.15623 A12 2.31736 0.01115 0.00000 0.03838 0.03790 2.35526 A13 1.92876 -0.01983 0.00000 -0.05733 -0.05744 1.87133 A14 2.27387 0.02174 0.00000 0.06234 0.06239 2.33626 A15 2.07929 -0.00183 0.00000 -0.00488 -0.00482 2.07447 A16 1.67553 0.03996 0.00000 -0.01859 -0.01988 1.65565 A17 2.29106 -0.04483 0.00000 0.02695 0.02676 2.31783 A18 2.11678 0.00075 0.00000 -0.00345 -0.00345 2.11333 A19 2.09681 -0.00046 0.00000 0.00349 0.00349 2.10031 A20 2.06959 -0.00029 0.00000 -0.00004 -0.00004 2.06955 A21 2.10755 -0.00078 0.00000 -0.00081 -0.00081 2.10674 A22 2.09474 0.00007 0.00000 -0.00176 -0.00176 2.09298 A23 2.08085 0.00071 0.00000 0.00260 0.00260 2.08345 A24 2.09850 0.00054 0.00000 0.00030 0.00030 2.09880 A25 2.08855 -0.00046 0.00000 -0.00022 -0.00023 2.08832 A26 2.09612 -0.00008 0.00000 -0.00006 -0.00006 2.09606 A27 2.08475 0.00062 0.00000 0.00075 0.00075 2.08550 A28 2.09849 -0.00024 0.00000 -0.00045 -0.00045 2.09804 A29 2.09994 -0.00038 0.00000 -0.00030 -0.00030 2.09964 A30 2.10223 -0.00056 0.00000 -0.00074 -0.00074 2.10150 A31 2.09432 0.00023 0.00000 0.00023 0.00023 2.09455 A32 2.08663 0.00033 0.00000 0.00051 0.00051 2.08714 A33 2.10373 0.00048 0.00000 0.00055 0.00055 2.10428 A34 2.07575 -0.00015 0.00000 -0.00183 -0.00182 2.07393 A35 2.10371 -0.00033 0.00000 0.00127 0.00127 2.10498 A36 2.05130 0.00167 0.00000 0.00133 0.00133 2.05263 A37 2.10407 -0.00165 0.00000 0.00021 0.00021 2.10428 A38 2.12752 -0.00003 0.00000 -0.00152 -0.00152 2.12600 A39 2.05843 0.00005 0.00000 -0.00008 -0.00008 2.05836 A40 2.14504 0.00032 0.00000 0.00057 0.00057 2.14562 A41 2.07971 -0.00037 0.00000 -0.00050 -0.00050 2.07921 A42 2.10168 0.00029 0.00000 0.00037 0.00037 2.10205 A43 2.06747 -0.00020 0.00000 -0.00038 -0.00038 2.06709 A44 2.11403 -0.00009 0.00000 0.00001 0.00001 2.11404 A45 2.09492 -0.00001 0.00000 0.00002 0.00002 2.09494 A46 2.09312 0.00004 0.00000 0.00003 0.00003 2.09315 A47 2.09514 -0.00003 0.00000 -0.00005 -0.00005 2.09509 A48 2.09512 -0.00015 0.00000 -0.00021 -0.00021 2.09491 A49 2.09476 0.00006 0.00000 0.00010 0.00010 2.09486 A50 2.09330 0.00009 0.00000 0.00011 0.00011 2.09341 A51 2.09467 0.00014 0.00000 0.00008 0.00008 2.09475 A52 2.09696 -0.00009 0.00000 -0.00008 -0.00008 2.09689 A53 2.09155 -0.00005 0.00000 -0.00001 -0.00001 2.09154 A54 2.10026 0.00010 0.00000 0.00024 0.00024 2.10050 A55 2.10996 -0.00023 0.00000 -0.00023 -0.00023 2.10973 A56 2.07297 0.00013 0.00000 -0.00001 -0.00001 2.07296 D1 1.07709 0.00001 0.00000 0.00441 0.00445 1.08153 D2 -1.95917 -0.00189 0.00000 -0.00330 -0.00326 -1.96243 D3 -3.11833 -0.00191 0.00000 0.00770 0.00767 -3.11066 D4 0.12860 -0.00381 0.00000 -0.00001 -0.00003 0.12857 D5 -1.13719 0.00517 0.00000 0.01398 0.01396 -1.12323 D6 2.10974 0.00327 0.00000 0.00627 0.00626 2.11600 D7 2.90244 0.00755 0.00000 0.01479 0.01479 2.91723 D8 -0.26498 0.00729 0.00000 0.01559 0.01559 -0.24939 D9 0.91730 -0.00865 0.00000 -0.00739 -0.00739 0.90991 D10 -2.25012 -0.00891 0.00000 -0.00659 -0.00659 -2.25671 D11 -1.13925 0.00355 0.00000 0.00207 0.00207 -1.13719 D12 1.97651 0.00330 0.00000 0.00287 0.00287 1.97938 D13 -3.12691 0.00047 0.00000 0.00118 0.00064 -3.12627 D14 0.00646 0.00181 0.00000 -0.01525 -0.01489 -0.00843 D15 -0.05500 -0.00212 0.00000 0.00271 0.00241 -0.05259 D16 3.07836 -0.00077 0.00000 -0.01373 -0.01311 3.06525 D17 -3.03122 -0.00522 0.00000 0.00828 0.00818 -3.02304 D18 0.20454 -0.00756 0.00000 0.00056 0.00054 0.20508 D19 -0.03854 0.00325 0.00000 0.00545 0.00530 -0.03324 D20 -3.12462 0.00175 0.00000 0.00355 0.00341 -3.12122 D21 3.11193 0.00199 0.00000 0.02398 0.02439 3.13633 D22 0.02585 0.00049 0.00000 0.02209 0.02250 0.04835 D23 0.12706 -0.00073 0.00000 -0.00790 -0.00773 0.11933 D24 -3.06300 0.00152 0.00000 -0.00355 -0.00339 -3.06639 D25 -0.12555 0.00029 0.00000 0.06791 0.06798 -0.05758 D26 3.01644 0.00038 0.00000 0.06862 0.06868 3.08512 D27 3.07557 -0.00093 0.00000 0.06699 0.06693 -3.14069 D28 -0.06563 -0.00085 0.00000 0.06770 0.06763 0.00201 D29 -0.21702 0.00794 0.00000 0.00593 0.00590 -0.21112 D30 3.13666 -0.00001 0.00000 0.00530 0.00530 -3.14123 D31 -0.01476 0.00003 0.00000 0.00961 0.00961 -0.00516 D32 -0.00533 -0.00009 0.00000 0.00461 0.00461 -0.00072 D33 3.12644 -0.00005 0.00000 0.00892 0.00891 3.13535 D34 -3.13897 0.00011 0.00000 -0.00464 -0.00464 3.13957 D35 0.00389 0.00003 0.00000 -0.00392 -0.00392 -0.00003 D36 0.00301 0.00019 0.00000 -0.00395 -0.00395 -0.00095 D37 -3.13731 0.00012 0.00000 -0.00323 -0.00323 -3.14054 D38 0.00356 -0.00003 0.00000 -0.00230 -0.00230 0.00126 D39 3.13977 0.00004 0.00000 0.00024 0.00024 3.14001 D40 -3.12828 -0.00007 0.00000 -0.00655 -0.00656 -3.13484 D41 0.00793 0.00000 0.00000 -0.00401 -0.00402 0.00391 D42 0.00062 0.00006 0.00000 -0.00074 -0.00074 -0.00012 D43 3.13947 0.00002 0.00000 0.00118 0.00118 3.14065 D44 -3.13557 -0.00001 0.00000 -0.00329 -0.00329 -3.13886 D45 0.00328 -0.00005 0.00000 -0.00137 -0.00137 0.00191 D46 -0.00293 0.00004 0.00000 0.00139 0.00139 -0.00154 D47 3.13933 -0.00006 0.00000 0.00175 0.00175 3.14108 D48 3.14141 0.00008 0.00000 -0.00053 -0.00053 3.14087 D49 0.00049 -0.00002 0.00000 -0.00017 -0.00017 0.00031 D50 0.00109 -0.00017 0.00000 0.00099 0.00099 0.00209 D51 3.14139 -0.00009 0.00000 0.00026 0.00026 -3.14153 D52 -3.14117 -0.00007 0.00000 0.00063 0.00064 -3.14053 D53 -0.00087 0.00001 0.00000 -0.00010 -0.00010 -0.00097 D54 3.12170 -0.00017 0.00000 -0.00024 -0.00025 3.12145 D55 -0.01798 -0.00023 0.00000 -0.00040 -0.00040 -0.01838 D56 0.00630 0.00011 0.00000 -0.00109 -0.00109 0.00521 D57 -3.13337 0.00005 0.00000 -0.00124 -0.00124 -3.13462 D58 -3.14113 -0.00010 0.00000 -0.00033 -0.00033 -3.14146 D59 0.00306 -0.00007 0.00000 -0.00023 -0.00023 0.00283 D60 -0.00138 -0.00004 0.00000 -0.00018 -0.00018 -0.00156 D61 -3.14037 -0.00001 0.00000 -0.00008 -0.00008 -3.14045 D62 3.13816 0.00009 0.00000 0.00033 0.00033 3.13849 D63 -0.00436 0.00007 0.00000 0.00043 0.00043 -0.00393 D64 -0.00149 0.00003 0.00000 0.00017 0.00017 -0.00132 D65 3.13917 0.00001 0.00000 0.00027 0.00027 3.13944 D66 0.00274 0.00004 0.00000 0.00011 0.00011 0.00285 D67 -3.13859 0.00004 0.00000 0.00006 0.00006 -3.13853 D68 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14151 D69 0.00033 -0.00000 0.00000 -0.00004 -0.00004 0.00029 D70 -0.00122 -0.00002 0.00000 -0.00004 -0.00004 -0.00126 D71 -3.14141 -0.00002 0.00000 -0.00009 -0.00009 -3.14150 D72 3.14011 -0.00002 0.00000 0.00001 0.00001 3.14012 D73 -0.00008 -0.00001 0.00000 -0.00004 -0.00004 -0.00012 D74 -0.00165 0.00001 0.00000 0.00004 0.00004 -0.00161 D75 -3.14012 -0.00001 0.00000 -0.00010 -0.00010 -3.14022 D76 3.13854 0.00000 0.00000 0.00009 0.00009 3.13863 D77 0.00007 -0.00001 0.00000 -0.00005 -0.00005 0.00002 D78 0.00301 -0.00001 0.00000 -0.00010 -0.00010 0.00291 D79 -3.13767 0.00001 0.00000 -0.00020 -0.00020 -3.13787 D80 3.14149 0.00000 0.00000 0.00004 0.00004 3.14152 D81 0.00081 0.00003 0.00000 -0.00006 -0.00006 0.00074 Item Value Threshold Converged? Maximum Force 0.162635 0.000450 NO RMS Force 0.019017 0.000300 NO Maximum Displacement 0.274161 0.001800 NO RMS Displacement 0.062460 0.001200 NO Predicted change in Energy=-1.965726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019589 0.018079 -0.016432 2 7 0 0.045310 0.021320 1.277646 3 6 0 1.743858 0.003854 2.216743 4 6 0 1.342692 -0.008012 3.493021 5 7 0 -0.712128 0.066339 3.485902 6 7 0 -0.817718 -0.052152 2.251161 7 6 0 2.043854 -0.003300 4.774354 8 6 0 3.442749 -0.051555 4.833597 9 6 0 4.101180 -0.047124 6.055924 10 6 0 3.375966 0.004051 7.242959 11 6 0 1.986056 0.050880 7.195072 12 6 0 1.324250 0.048589 5.973965 13 1 0 0.243685 0.084972 5.932967 14 1 0 1.413085 0.090416 8.114103 15 1 0 3.890482 0.006591 8.196465 16 1 0 5.183880 -0.086419 6.081841 17 1 0 4.021214 -0.098055 3.918412 18 1 0 2.695933 -0.016278 1.720637 19 6 0 0.633199 -1.196927 -0.728923 20 6 0 0.353957 -1.357931 -2.187571 21 6 0 0.929888 -2.449112 -2.849053 22 6 0 0.705384 -2.648208 -4.202111 23 6 0 -0.095343 -1.757632 -4.914689 24 6 0 -0.671094 -0.669134 -4.268394 25 6 0 -0.449872 -0.469779 -2.910865 26 1 0 -0.910667 0.381957 -2.427529 27 1 0 -1.294771 0.023466 -4.820153 28 1 0 -0.270880 -1.913400 -5.972489 29 1 0 1.152828 -3.496895 -4.705062 30 1 0 1.548686 -3.129509 -2.278575 31 8 0 1.338139 -1.974352 -0.124224 32 1 0 -1.052352 0.063265 -0.208460 33 1 0 0.463228 0.930266 -0.430480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.294338 0.000000 3 C 2.821414 1.940946 0.000000 4 C 3.750673 2.567479 1.337894 0.000000 5 N 3.578279 2.334980 2.765237 2.056177 0.000000 6 N 2.418263 1.303053 2.562420 2.492296 1.244899 7 C 5.200936 4.027623 2.575155 1.460638 3.043090 8 C 5.936806 4.918606 3.120453 2.491842 4.369575 9 C 7.316909 6.267911 4.505428 3.765535 5.457639 10 C 7.997764 6.832168 5.284565 4.265722 5.552646 11 C 7.474882 6.227624 4.984439 3.758000 4.586762 12 C 6.130899 4.867426 3.780845 2.481658 3.215215 13 H 5.953995 4.659981 4.008419 2.677648 2.627177 14 H 8.249404 6.972283 5.907263 4.622666 5.092873 15 H 9.079407 7.915530 6.353352 5.349190 6.586122 16 H 7.991856 7.035396 5.175025 4.632803 6.444001 17 H 5.613332 4.774485 2.844717 2.713585 4.755903 18 H 3.190832 2.687649 1.073766 2.229950 3.838993 19 C 1.536359 2.419929 3.369330 4.443164 4.601140 20 C 2.592113 3.742369 4.815004 5.921909 5.945871 21 C 3.865154 4.890312 5.686992 6.808178 7.011088 22 C 5.009921 6.131054 7.022361 8.160384 8.275485 23 C 5.211456 6.444335 7.572503 8.707393 8.618423 24 C 4.362165 5.634583 6.952835 8.045619 7.789205 25 C 2.972565 4.246176 5.597245 6.666054 6.424549 26 H 2.609821 3.843471 5.362716 6.346858 5.925174 27 H 4.980291 6.243314 7.664956 8.721586 8.326575 28 H 6.268141 7.510497 8.648615 9.789280 9.673428 29 H 5.968461 7.028316 7.779200 8.911617 9.125053 30 H 4.166862 4.983430 5.483059 6.564869 6.968064 31 O 2.391647 2.760317 3.091607 4.117156 4.626124 32 H 1.089942 1.848008 3.701882 4.409340 3.709995 33 H 1.095598 1.979528 3.083187 4.128884 4.179220 6 7 8 9 10 6 N 0.000000 7 C 3.815427 0.000000 8 C 4.982023 1.400980 0.000000 9 C 6.218666 2.424239 1.388393 0.000000 10 C 6.519831 2.805101 2.410928 1.391979 0.000000 11 C 5.684542 2.422014 2.776510 2.404373 1.391523 12 C 4.296213 1.399853 2.408008 2.779787 2.412855 13 H 3.834198 2.142612 3.385449 3.861714 3.396147 14 H 6.274623 3.400085 3.860234 3.388343 2.149245 15 H 7.584012 3.888570 3.393041 2.151556 1.083470 16 H 7.120004 3.402381 2.142631 1.083723 2.150565 17 H 5.118310 2.156749 1.083673 2.139614 3.388124 18 H 3.553658 3.122589 3.201484 4.557454 5.564072 19 C 3.506647 5.805234 6.336172 7.706042 8.515634 20 C 4.772864 7.291034 7.781006 9.149596 9.996121 21 C 5.900147 8.083270 8.431244 9.753218 10.670052 22 C 7.120679 9.453252 9.791823 11.114151 12.048076 23 C 7.401344 10.076278 10.509894 11.869751 12.765653 24 C 6.550326 9.464965 10.007565 11.390919 12.220603 25 C 5.191940 8.093137 8.677794 10.064493 10.861018 26 H 4.699705 7.793890 8.477270 9.862641 10.584723 27 H 7.087791 10.158823 10.753819 12.141265 12.935797 28 H 8.449361 11.158006 11.577090 12.933701 13.842838 29 H 8.008642 10.141916 10.397121 11.678721 12.647299 30 H 5.965610 7.730600 7.977736 9.245550 10.189100 31 O 3.739656 5.327208 5.718962 7.038667 7.895708 32 H 2.473481 5.866801 6.755846 8.112557 8.668169 33 H 3.130043 5.519078 6.127971 7.500895 8.259757 11 12 13 14 15 11 C 0.000000 12 C 1.388919 0.000000 13 H 2.151727 1.081954 0.000000 14 H 1.083733 2.142390 2.474849 0.000000 15 H 2.152112 3.395117 4.292866 2.480183 0.000000 16 H 3.388836 3.863497 4.945409 4.287220 2.480557 17 H 3.860123 3.394174 4.285050 4.943853 4.281329 18 H 5.520677 4.469510 4.875192 6.521771 6.585121 19 C 8.134921 6.852559 6.795275 8.970205 9.577103 20 C 9.627174 8.338491 8.248471 10.456766 11.054281 21 C 10.404321 9.178217 9.166043 11.263813 11.696113 22 C 11.782232 10.545531 10.507296 12.636853 13.073542 23 C 12.419712 11.128362 11.008259 13.245378 13.816716 24 C 11.789399 10.459562 10.270018 12.579625 13.290496 25 C 10.408401 9.075044 8.888315 11.195283 11.934756 26 H 10.054604 8.700062 8.445035 10.798649 11.664526 27 H 12.455128 11.107334 10.862791 13.214838 14.011405 28 H 13.503215 12.211126 12.082970 14.327704 14.891694 29 H 12.445649 11.253509 11.261616 13.314186 13.646193 30 H 10.002807 8.846191 8.914334 10.880904 11.182379 31 O 7.621906 6.424982 6.490625 8.493463 8.925943 32 H 8.002772 6.623505 6.276728 8.680102 9.750773 33 H 7.825686 6.521934 6.423098 8.638141 9.328635 16 17 18 19 20 16 H 0.000000 17 H 2.456085 0.000000 18 H 5.021444 2.567737 0.000000 19 C 8.266101 5.855244 3.413085 0.000000 20 C 9.660646 7.233194 4.749629 1.493839 0.000000 21 C 10.170528 7.802715 5.469887 2.480110 1.399975 22 C 11.505623 9.134600 6.779992 3.764899 2.417993 23 C 12.312060 9.885540 7.406151 4.285534 2.792633 24 C 11.905782 9.453448 6.901564 3.808885 2.419710 25 C 10.618611 8.171158 5.617167 2.542177 1.399325 26 H 10.477225 8.051386 5.511209 2.785975 2.164270 27 H 12.682211 10.229222 7.662195 4.684506 3.399566 28 H 13.356614 10.933777 8.460806 5.368955 3.876154 29 H 12.009913 9.702786 7.468968 4.622721 3.398694 30 H 9.611014 7.328421 5.196353 2.640911 2.138725 31 O 7.541171 5.202143 3.013498 1.211194 2.367697 32 H 8.858944 6.542031 4.216324 2.167959 2.813252 33 H 8.107314 5.712230 3.241639 2.154741 2.887067 21 22 23 24 25 21 C 0.000000 22 C 1.385932 0.000000 23 C 2.407507 1.393577 0.000000 24 C 2.783162 2.411601 1.390688 0.000000 25 C 2.413570 2.783431 2.408228 1.389808 0.000000 26 H 3.402980 3.865574 3.380615 2.133301 1.082312 27 H 3.866262 3.394178 2.149389 1.083100 2.145349 28 H 3.388906 2.151109 1.083521 2.147628 3.389634 29 H 2.142970 1.083251 2.151025 3.393169 3.866681 30 H 1.082265 2.154716 3.396170 3.865262 3.386472 31 O 2.795847 4.181343 5.005036 4.786936 3.636770 32 H 4.148981 5.137215 5.136158 4.143047 2.819595 33 H 4.181801 5.204740 5.257844 4.309797 2.991018 26 27 28 29 30 26 H 0.000000 27 H 2.449633 0.000000 28 H 4.271385 2.475416 0.000000 29 H 4.948803 4.289164 2.478058 0.000000 30 H 4.289638 4.948345 4.293570 2.485863 0.000000 31 O 3.989302 5.742407 6.065877 4.830793 2.453558 32 H 2.246310 4.618232 6.143447 6.144672 4.609185 33 H 2.485243 4.814776 6.272098 6.192524 4.590800 31 32 33 31 O 0.000000 32 H 3.142201 0.000000 33 H 3.048945 1.760104 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402712 0.968766 0.509180 2 7 0 0.156878 1.147519 0.207091 3 6 0 -1.148543 -0.232020 0.607114 4 6 0 -2.272151 0.319014 0.134010 5 7 0 -1.782370 2.185154 -0.576976 6 7 0 -0.555847 2.038356 -0.422497 7 6 0 -3.668644 -0.107063 0.092432 8 6 0 -4.054542 -1.368088 0.565341 9 6 0 -5.384202 -1.765242 0.521661 10 6 0 -6.354331 -0.911924 0.003681 11 6 0 -5.981244 0.342231 -0.469857 12 6 0 -4.652279 0.743491 -0.425843 13 1 0 -4.358617 1.717922 -0.793092 14 1 0 -6.729561 1.013123 -0.875324 15 1 0 -7.391634 -1.222915 -0.030873 16 1 0 -5.663477 -2.745143 0.890788 17 1 0 -3.310127 -2.046230 0.965738 18 1 0 -0.899550 -1.167961 1.070784 19 6 0 2.129894 -0.202052 -0.169635 20 6 0 3.619371 -0.246293 -0.064496 21 6 0 4.287145 -1.323342 -0.659452 22 6 0 5.668377 -1.416200 -0.593248 23 6 0 6.402254 -0.435635 0.071564 24 6 0 5.749404 0.637771 0.667887 25 6 0 4.364641 0.734362 0.599582 26 1 0 3.877699 1.580005 1.067743 27 1 0 6.318059 1.401580 1.183962 28 1 0 7.482104 -0.508258 0.123207 29 1 0 6.176832 -2.251665 -1.058979 30 1 0 3.699805 -2.074748 -1.171035 31 8 0 1.504433 -1.066033 -0.743506 32 1 0 1.837518 1.915818 0.189792 33 1 0 1.547693 0.892877 1.592488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2092025 0.1147635 0.1078522 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1302.2428218712 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.32D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.89D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.001883 0.000549 0.001380 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.044004690 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0046 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 -0.038448731 -0.000943391 -0.096278203 2 7 0.083404331 -0.005737487 0.200562836 3 6 -0.070593521 0.001629931 0.055340116 4 6 0.000130633 0.007525421 -0.050029346 5 7 0.064490774 -0.019622358 -0.073608250 6 7 -0.020962152 0.019621374 0.005559359 7 6 -0.011501838 0.000201501 -0.002649642 8 6 0.003705579 -0.000487711 0.000392682 9 6 -0.000484203 -0.000162226 -0.001085428 10 6 -0.001013956 0.000063935 0.000227194 11 6 0.000061899 0.000395193 0.000926522 12 6 0.000036930 -0.000245785 0.000532173 13 1 0.000074041 -0.000106160 0.000054531 14 1 0.000046667 -0.000008520 0.000009038 15 1 -0.000054118 -0.000042217 0.000005695 16 1 -0.000014867 0.000042957 -0.000128162 17 1 -0.000560687 0.000096326 0.000177587 18 1 -0.006411430 -0.000984447 -0.011277360 19 6 0.002907982 -0.005001205 -0.002823849 20 6 0.001062137 0.000347769 -0.000511739 21 6 -0.000051872 0.000152945 -0.000258075 22 6 -0.000053886 -0.000057337 -0.000007121 23 6 -0.000018610 0.000021187 -0.000114268 24 6 0.000010337 -0.000223405 -0.000039291 25 6 -0.000140817 0.000110308 -0.000100448 26 1 0.000180242 -0.000177180 0.000015323 27 1 0.000001292 0.000029275 -0.000036322 28 1 0.000012698 -0.000006494 -0.000031548 29 1 -0.000016923 -0.000042528 -0.000037720 30 1 0.000035380 0.000041915 0.000038494 31 8 -0.001743183 0.000767724 -0.000146053 32 1 -0.005274046 0.000563387 -0.020220548 33 1 0.001183918 0.002237302 -0.004458177 ------------------------------------------------------------------- Cartesian Forces: Max 0.200562836 RMS 0.028466945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125792639 RMS 0.014566077 Search for a saddle point. Step number 2 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06937 -0.01218 -0.00274 0.00033 0.00157 Eigenvalues --- 0.00341 0.00367 0.00609 0.01216 0.01453 Eigenvalues --- 0.01582 0.01682 0.01700 0.01751 0.01774 Eigenvalues --- 0.02168 0.02188 0.02284 0.02343 0.02448 Eigenvalues --- 0.02500 0.02573 0.02631 0.02695 0.02796 Eigenvalues --- 0.02814 0.02828 0.02848 0.03231 0.03339 Eigenvalues --- 0.04514 0.05007 0.05325 0.09835 0.10838 Eigenvalues --- 0.10932 0.11043 0.11396 0.11530 0.11778 Eigenvalues --- 0.11869 0.12149 0.12397 0.12433 0.12741 Eigenvalues --- 0.12794 0.14678 0.17361 0.17956 0.18577 Eigenvalues --- 0.19183 0.19303 0.19399 0.19596 0.19668 Eigenvalues --- 0.20221 0.21051 0.21229 0.23525 0.26784 Eigenvalues --- 0.28368 0.28937 0.29729 0.31561 0.32039 Eigenvalues --- 0.32170 0.33283 0.34257 0.35323 0.35425 Eigenvalues --- 0.35567 0.35587 0.35611 0.35740 0.35812 Eigenvalues --- 0.36102 0.36435 0.36871 0.36974 0.38164 Eigenvalues --- 0.40933 0.41216 0.41837 0.41882 0.43529 Eigenvalues --- 0.45506 0.45537 0.45904 0.45971 0.50443 Eigenvalues --- 0.50461 0.81851 0.82306 Eigenvectors required to have negative eigenvalues: R5 R9 A17 R6 A8 1 -0.68016 -0.62466 -0.23153 0.13134 -0.10437 R11 R7 A16 A12 A9 1 0.10263 0.09997 0.09408 -0.08387 0.08206 RFO step: Lambda0=2.882502517D-02 Lambda=-7.00666206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.03746913 RMS(Int)= 0.00240527 Iteration 2 RMS(Cart)= 0.00460198 RMS(Int)= 0.00015491 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00015488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44594 0.12579 0.00000 0.04595 0.04595 2.49190 R2 2.90330 0.00595 0.00000 0.00111 0.00111 2.90441 R3 2.05969 0.00877 0.00000 -0.00105 -0.00105 2.05864 R4 2.07038 0.00403 0.00000 0.00083 0.00083 2.07121 R5 3.66786 -0.04805 0.00000 -0.02859 -0.02809 3.63977 R6 2.46241 -0.04463 0.00000 -0.02541 -0.02526 2.43715 R7 2.52825 -0.06878 0.00000 -0.06161 -0.06151 2.46675 R8 2.02912 -0.00046 0.00000 -0.00155 -0.00155 2.02757 R9 3.88561 -0.04177 0.00000 0.23234 0.23190 4.11751 R10 2.76021 -0.00601 0.00000 -0.01100 -0.01100 2.74921 R11 2.35252 -0.06202 0.00000 -0.07264 -0.07291 2.27961 R12 2.64747 0.00208 0.00000 0.00219 0.00219 2.64966 R13 2.64534 0.00096 0.00000 0.00011 0.00011 2.64545 R14 2.62368 -0.00088 0.00000 -0.00022 -0.00022 2.62346 R15 2.04785 -0.00045 0.00000 -0.00008 -0.00008 2.04777 R16 2.63046 0.00099 0.00000 0.00041 0.00041 2.63087 R17 2.04794 -0.00002 0.00000 0.00008 0.00008 2.04802 R18 2.62960 -0.00050 0.00000 0.00003 0.00003 2.62963 R19 2.04746 -0.00002 0.00000 0.00004 0.00004 2.04751 R20 2.62468 0.00015 0.00000 0.00006 0.00006 2.62474 R21 2.04796 -0.00002 0.00000 -0.00002 -0.00002 2.04794 R22 2.04460 -0.00008 0.00000 0.00003 0.00003 2.04463 R23 2.82295 0.00085 0.00000 0.00132 0.00132 2.82427 R24 2.28882 -0.00158 0.00000 0.00016 0.00016 2.28899 R25 2.64557 0.00011 0.00000 -0.00003 -0.00003 2.64554 R26 2.64434 0.00003 0.00000 0.00004 0.00004 2.64438 R27 2.61903 0.00010 0.00000 0.00007 0.00007 2.61910 R28 2.04518 0.00001 0.00000 0.00003 0.00003 2.04521 R29 2.63348 -0.00006 0.00000 -0.00001 -0.00001 2.63347 R30 2.04705 0.00004 0.00000 0.00004 0.00004 2.04709 R31 2.62802 -0.00004 0.00000 -0.00007 -0.00007 2.62795 R32 2.04756 0.00003 0.00000 0.00002 0.00002 2.04758 R33 2.62636 0.00021 0.00000 0.00017 0.00017 2.62653 R34 2.04676 0.00004 0.00000 0.00005 0.00005 2.04681 R35 2.04527 -0.00021 0.00000 -0.00007 -0.00007 2.04521 A1 2.04621 -0.00777 0.00000 -0.01049 -0.01052 2.03569 A2 1.76765 0.01961 0.00000 0.02732 0.02735 1.79501 A3 1.94734 0.00130 0.00000 -0.00613 -0.00618 1.94116 A4 1.92184 -0.00889 0.00000 -0.00658 -0.00654 1.91530 A5 1.89806 0.00058 0.00000 0.00194 0.00186 1.89992 A6 1.87249 -0.00417 0.00000 -0.00473 -0.00473 1.86777 A7 2.09567 0.01813 0.00000 0.02345 0.02313 2.11880 A8 2.39447 -0.03563 0.00000 -0.04504 -0.04541 2.34906 A9 1.79017 0.01749 0.00000 0.02156 0.02225 1.81242 A10 1.77137 0.00538 0.00000 0.04013 0.04077 1.81213 A11 2.15623 -0.01578 0.00000 -0.08266 -0.08300 2.07323 A12 2.35526 0.01042 0.00000 0.04270 0.04238 2.39764 A13 1.87133 -0.01621 0.00000 -0.05874 -0.05891 1.81242 A14 2.33626 0.01906 0.00000 0.06063 0.06071 2.39697 A15 2.07447 -0.00278 0.00000 -0.00167 -0.00160 2.07286 A16 1.65565 0.02855 0.00000 -0.02914 -0.03028 1.62538 A17 2.31783 -0.03454 0.00000 0.02737 0.02733 2.34516 A18 2.11333 0.00036 0.00000 -0.00550 -0.00550 2.10783 A19 2.10031 -0.00010 0.00000 0.00478 0.00478 2.10509 A20 2.06955 -0.00026 0.00000 0.00072 0.00072 2.07027 A21 2.10674 -0.00058 0.00000 -0.00115 -0.00115 2.10559 A22 2.09298 -0.00010 0.00000 -0.00313 -0.00313 2.08984 A23 2.08345 0.00068 0.00000 0.00427 0.00427 2.08772 A24 2.09880 0.00040 0.00000 0.00008 0.00008 2.09888 A25 2.08832 -0.00033 0.00000 -0.00005 -0.00005 2.08827 A26 2.09606 -0.00007 0.00000 -0.00003 -0.00003 2.09603 A27 2.08550 0.00050 0.00000 0.00099 0.00099 2.08649 A28 2.09804 -0.00020 0.00000 -0.00049 -0.00049 2.09755 A29 2.09964 -0.00030 0.00000 -0.00050 -0.00050 2.09914 A30 2.10150 -0.00045 0.00000 -0.00059 -0.00059 2.10091 A31 2.09455 0.00018 0.00000 0.00008 0.00008 2.09463 A32 2.08714 0.00027 0.00000 0.00051 0.00051 2.08765 A33 2.10428 0.00040 0.00000 -0.00005 -0.00005 2.10422 A34 2.07393 -0.00015 0.00000 -0.00146 -0.00146 2.07247 A35 2.10498 -0.00025 0.00000 0.00151 0.00151 2.10649 A36 2.05263 0.00133 0.00000 0.00135 0.00134 2.05398 A37 2.10428 -0.00124 0.00000 0.00006 0.00006 2.10434 A38 2.12600 -0.00009 0.00000 -0.00138 -0.00138 2.12462 A39 2.05836 0.00003 0.00000 -0.00006 -0.00006 2.05830 A40 2.14562 0.00028 0.00000 0.00050 0.00050 2.14611 A41 2.07921 -0.00030 0.00000 -0.00044 -0.00044 2.07878 A42 2.10205 0.00023 0.00000 0.00032 0.00032 2.10238 A43 2.06709 -0.00017 0.00000 -0.00035 -0.00035 2.06673 A44 2.11404 -0.00007 0.00000 0.00003 0.00003 2.11407 A45 2.09494 -0.00000 0.00000 0.00001 0.00001 2.09495 A46 2.09315 0.00003 0.00000 0.00003 0.00003 2.09318 A47 2.09509 -0.00003 0.00000 -0.00004 -0.00004 2.09505 A48 2.09491 -0.00012 0.00000 -0.00018 -0.00018 2.09473 A49 2.09486 0.00005 0.00000 0.00009 0.00009 2.09495 A50 2.09341 0.00007 0.00000 0.00009 0.00009 2.09351 A51 2.09475 0.00011 0.00000 0.00006 0.00006 2.09482 A52 2.09689 -0.00007 0.00000 -0.00006 -0.00006 2.09683 A53 2.09154 -0.00004 0.00000 -0.00001 -0.00001 2.09153 A54 2.10050 0.00009 0.00000 0.00022 0.00022 2.10072 A55 2.10973 -0.00018 0.00000 -0.00017 -0.00017 2.10956 A56 2.07296 0.00009 0.00000 -0.00005 -0.00005 2.07290 D1 1.08153 -0.00010 0.00000 0.00274 0.00274 1.08427 D2 -1.96243 -0.00161 0.00000 0.00138 0.00146 -1.96096 D3 -3.11066 -0.00133 0.00000 0.00840 0.00834 -3.10231 D4 0.12857 -0.00284 0.00000 0.00704 0.00707 0.13564 D5 -1.12323 0.00461 0.00000 0.01480 0.01473 -1.10850 D6 2.11600 0.00310 0.00000 0.01344 0.01345 2.12945 D7 2.91723 0.00678 0.00000 0.01559 0.01559 2.93282 D8 -0.24939 0.00663 0.00000 0.01675 0.01675 -0.23264 D9 0.90991 -0.00707 0.00000 -0.00820 -0.00820 0.90171 D10 -2.25671 -0.00722 0.00000 -0.00704 -0.00704 -2.26375 D11 -1.13719 0.00271 0.00000 0.00013 0.00012 -1.13706 D12 1.97938 0.00256 0.00000 0.00128 0.00128 1.98067 D13 -3.12627 0.00020 0.00000 0.00595 0.00588 -3.12039 D14 -0.00843 0.00127 0.00000 0.01303 0.01259 0.00416 D15 -0.05259 -0.00164 0.00000 0.00325 0.00318 -0.04942 D16 3.06525 -0.00056 0.00000 0.01034 0.00988 3.07513 D17 -3.02304 -0.00482 0.00000 0.00231 0.00205 -3.02100 D18 0.20508 -0.00673 0.00000 0.00035 0.00019 0.20527 D19 -0.03324 0.00246 0.00000 0.00350 0.00333 -0.02991 D20 -3.12122 0.00114 0.00000 -0.00036 -0.00030 -3.12152 D21 3.13633 0.00178 0.00000 -0.00212 -0.00259 3.13374 D22 0.04835 0.00046 0.00000 -0.00598 -0.00621 0.04214 D23 0.11933 -0.00116 0.00000 -0.00667 -0.00646 0.11287 D24 -3.06639 0.00080 0.00000 -0.00088 -0.00097 -3.06736 D25 -0.05758 0.00045 0.00000 -0.05406 -0.05411 -0.11168 D26 3.08512 0.00051 0.00000 -0.05424 -0.05429 3.03083 D27 -3.14069 -0.00078 0.00000 -0.05726 -0.05721 3.08528 D28 0.00201 -0.00072 0.00000 -0.05744 -0.05739 -0.05539 D29 -0.21112 0.00729 0.00000 0.00586 0.00588 -0.20523 D30 -3.14123 -0.00000 0.00000 -0.00372 -0.00372 3.13823 D31 -0.00516 0.00004 0.00000 -0.00624 -0.00624 -0.01140 D32 -0.00072 -0.00007 0.00000 -0.00354 -0.00354 -0.00426 D33 3.13535 -0.00002 0.00000 -0.00606 -0.00606 3.12929 D34 3.13957 0.00010 0.00000 0.00424 0.00424 -3.13938 D35 -0.00003 0.00003 0.00000 0.00324 0.00324 0.00322 D36 -0.00095 0.00017 0.00000 0.00406 0.00406 0.00312 D37 -3.14054 0.00009 0.00000 0.00307 0.00307 -3.13747 D38 0.00126 -0.00004 0.00000 0.00105 0.00105 0.00231 D39 3.14001 0.00003 0.00000 -0.00001 -0.00001 3.14000 D40 -3.13484 -0.00009 0.00000 0.00358 0.00358 -3.13126 D41 0.00391 -0.00002 0.00000 0.00252 0.00252 0.00643 D42 -0.00012 0.00005 0.00000 0.00099 0.00099 0.00087 D43 3.14065 0.00002 0.00000 -0.00045 -0.00045 3.14020 D44 -3.13886 -0.00002 0.00000 0.00205 0.00205 -3.13681 D45 0.00191 -0.00005 0.00000 0.00062 0.00062 0.00253 D46 -0.00154 0.00005 0.00000 -0.00047 -0.00047 -0.00201 D47 3.14108 -0.00005 0.00000 -0.00160 -0.00160 3.13948 D48 3.14087 0.00007 0.00000 0.00097 0.00097 -3.14134 D49 0.00031 -0.00002 0.00000 -0.00016 -0.00016 0.00015 D50 0.00209 -0.00016 0.00000 -0.00210 -0.00210 -0.00001 D51 -3.14153 -0.00008 0.00000 -0.00109 -0.00109 3.14056 D52 -3.14053 -0.00007 0.00000 -0.00098 -0.00098 -3.14151 D53 -0.00097 0.00001 0.00000 0.00003 0.00003 -0.00094 D54 3.12145 -0.00009 0.00000 0.00140 0.00140 3.12285 D55 -0.01838 -0.00014 0.00000 0.00132 0.00132 -0.01706 D56 0.00521 0.00008 0.00000 0.00020 0.00020 0.00541 D57 -3.13462 0.00003 0.00000 0.00012 0.00012 -3.13449 D58 -3.14146 -0.00009 0.00000 -0.00027 -0.00027 3.14145 D59 0.00283 -0.00006 0.00000 -0.00020 -0.00020 0.00264 D60 -0.00156 -0.00004 0.00000 -0.00020 -0.00020 -0.00176 D61 -3.14045 -0.00001 0.00000 -0.00012 -0.00012 -3.14057 D62 3.13849 0.00008 0.00000 0.00020 0.00020 3.13869 D63 -0.00393 0.00007 0.00000 0.00048 0.00048 -0.00345 D64 -0.00132 0.00003 0.00000 0.00012 0.00012 -0.00120 D65 3.13944 0.00002 0.00000 0.00041 0.00041 3.13985 D66 0.00285 0.00004 0.00000 0.00013 0.00013 0.00299 D67 -3.13853 0.00003 0.00000 0.00008 0.00008 -3.13845 D68 -3.14151 0.00001 0.00000 0.00006 0.00006 -3.14146 D69 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D70 -0.00126 -0.00002 0.00000 0.00000 0.00000 -0.00126 D71 -3.14150 -0.00002 0.00000 -0.00010 -0.00010 3.14158 D72 3.14012 -0.00001 0.00000 0.00006 0.00006 3.14018 D73 -0.00012 -0.00001 0.00000 -0.00005 -0.00005 -0.00017 D74 -0.00161 0.00000 0.00000 -0.00007 -0.00007 -0.00169 D75 -3.14022 -0.00001 0.00000 -0.00017 -0.00017 -3.14039 D76 3.13863 0.00000 0.00000 0.00003 0.00003 3.13866 D77 0.00002 -0.00001 0.00000 -0.00007 -0.00007 -0.00005 D78 0.00291 -0.00001 0.00000 0.00001 0.00001 0.00291 D79 -3.13787 -0.00000 0.00000 -0.00027 -0.00027 -3.13814 D80 3.14152 0.00001 0.00000 0.00011 0.00011 -3.14156 D81 0.00074 0.00001 0.00000 -0.00017 -0.00017 0.00057 Item Value Threshold Converged? Maximum Force 0.125793 0.000450 NO RMS Force 0.014566 0.000300 NO Maximum Displacement 0.121904 0.001800 NO RMS Displacement 0.036879 0.001200 NO Predicted change in Energy=-1.227996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008318 0.013202 -0.019287 2 7 0 0.063550 0.009601 1.298206 3 6 0 1.748093 0.023805 2.231965 4 6 0 1.406937 -0.010525 3.491473 5 7 0 -0.771312 0.009260 3.442330 6 7 0 -0.810941 -0.090646 2.240810 7 6 0 2.078191 -0.005009 4.782165 8 6 0 3.475634 -0.085050 4.864270 9 6 0 4.113668 -0.075569 6.097205 10 6 0 3.370279 0.011108 7.271117 11 6 0 1.982612 0.087180 7.200578 12 6 0 1.340535 0.079351 5.968969 13 1 0 0.261831 0.137306 5.908129 14 1 0 1.396404 0.152919 8.109697 15 1 0 3.869438 0.017109 8.232762 16 1 0 5.194605 -0.139711 6.141987 17 1 0 4.063818 -0.162564 3.957468 18 1 0 2.655768 0.038766 1.660025 19 6 0 0.633569 -1.192644 -0.738452 20 6 0 0.350264 -1.354730 -2.196913 21 6 0 0.935790 -2.438443 -2.862199 22 6 0 0.708239 -2.638701 -4.214612 23 6 0 -0.105261 -1.756506 -4.923131 24 6 0 -0.690594 -0.675318 -4.273261 25 6 0 -0.466283 -0.475001 -2.916287 26 1 0 -0.934511 0.371097 -2.430280 27 1 0 -1.324105 0.010929 -4.821795 28 1 0 -0.283149 -1.913059 -5.980433 29 1 0 1.163286 -3.481758 -4.720247 30 1 0 1.564497 -3.112355 -2.294837 31 8 0 1.350000 -1.963808 -0.139095 32 1 0 -1.062564 0.044633 -0.216731 33 1 0 0.437661 0.933400 -0.431839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.318655 0.000000 3 C 2.845183 1.926082 0.000000 4 C 3.779171 2.572064 1.305345 0.000000 5 N 3.548328 2.300926 2.795102 2.178893 0.000000 6 N 2.406244 1.289685 2.561608 2.547462 1.206318 7 C 5.228637 4.024545 2.571637 1.454819 3.148814 8 C 5.990080 4.936404 3.150441 2.483875 4.479660 9 C 7.367038 6.280214 4.532758 3.757720 5.560448 10 C 8.028248 6.827160 5.293836 4.259212 5.640247 11 C 7.485302 6.206996 4.974548 3.754784 4.659892 12 C 6.135013 4.842683 3.759572 2.480014 3.293738 13 H 5.934132 4.615952 3.966867 2.678310 2.676554 14 H 8.247829 6.942150 5.889659 4.621127 5.148198 15 H 9.110685 7.910304 6.364724 5.342705 6.669697 16 H 8.054952 7.057778 5.214734 4.624753 6.550000 17 H 5.682653 4.806605 2.893903 2.701718 4.865529 18 H 3.135240 2.617509 1.072946 2.217253 3.862947 19 C 1.536946 2.432754 3.397836 4.459571 4.571346 20 C 2.594267 3.762906 4.844507 5.939797 5.909269 21 C 3.866900 4.905374 5.716031 6.818058 6.975137 22 C 5.012308 6.149821 7.051850 8.171857 8.235869 23 C 5.214638 6.469364 7.602620 8.725867 8.575692 24 C 4.365643 5.663841 6.982402 8.070482 7.746322 25 C 2.975936 4.275221 5.626434 6.692091 6.384321 26 H 2.613409 3.876650 5.390131 6.379277 5.886010 27 H 4.983918 6.275349 7.693770 8.750398 8.282593 28 H 6.271419 7.536273 8.678759 9.807804 9.629230 29 H 5.970571 7.044202 7.807959 8.918586 9.086118 30 H 4.167604 4.990933 5.510094 6.567157 6.936538 31 O 2.392286 2.759553 3.119456 4.123055 4.606470 32 H 1.089385 1.887960 3.727779 4.455587 3.670804 33 H 1.096037 1.996602 3.104907 4.150045 4.162312 6 7 8 9 10 6 N 0.000000 7 C 3.848754 0.000000 8 C 5.025664 1.402139 0.000000 9 C 6.254901 2.424350 1.388274 0.000000 10 C 6.541937 2.804395 2.411069 1.392196 0.000000 11 C 5.695161 2.422055 2.777969 2.405269 1.391540 12 C 4.307774 1.399912 2.409571 2.780415 2.412490 13 H 3.827797 2.141778 3.386386 3.862346 3.396485 14 H 6.274992 3.400329 3.861686 3.389079 2.149304 15 H 7.604015 3.887888 3.392972 2.151475 1.083493 16 H 7.161576 3.402836 2.142524 1.083764 2.150777 17 H 5.168691 2.155844 1.083633 2.142085 3.389901 18 H 3.517404 3.175417 3.309788 4.671949 5.656469 19 C 3.489557 5.828776 6.379231 7.751461 8.549374 20 C 4.758119 7.315396 7.825620 9.197383 10.031430 21 C 5.882510 8.103270 8.466853 9.795560 10.705659 22 C 7.104433 9.473917 9.828821 11.157964 12.084284 23 C 7.388851 10.100890 10.555084 11.919425 12.802481 24 C 6.541364 9.492957 10.059838 11.444963 12.257020 25 C 5.182872 8.121663 8.730855 10.118227 10.896729 26 H 4.695483 7.825420 8.536271 9.919759 10.619695 27 H 7.081952 10.188814 10.810484 12.198418 12.972114 28 H 8.437333 11.182580 11.622291 12.983747 13.879968 29 H 7.990840 10.159757 10.428209 11.718538 12.683207 30 H 5.945210 7.746188 8.004363 9.281524 10.223714 31 O 3.720531 5.346584 5.751670 7.077763 7.930514 32 H 2.474090 5.903877 6.813856 8.165391 8.701671 33 H 3.122616 5.545971 6.189935 7.560388 8.293757 11 12 13 14 15 11 C 0.000000 12 C 1.388951 0.000000 13 H 2.152678 1.081972 0.000000 14 H 1.083725 2.142720 2.476772 0.000000 15 H 2.151843 3.394699 4.293390 2.479815 0.000000 16 H 3.389542 3.864165 4.946078 4.287638 2.480323 17 H 3.861548 3.394249 4.283702 4.945264 4.283481 18 H 5.581506 4.505383 4.877195 6.572465 6.683887 19 C 8.153898 6.863473 6.788519 8.982327 9.613378 20 C 9.646579 8.349781 8.241705 10.468697 11.092549 21 C 10.427564 9.191987 9.165553 11.283166 11.736021 22 C 11.805126 10.559021 10.505969 12.655248 13.114253 23 C 12.439562 11.139952 11.001703 13.257281 13.857181 24 C 11.805778 10.468920 10.258078 12.584879 13.329440 25 C 10.424206 9.084033 8.875549 11.199830 11.972549 26 H 10.066958 8.706798 8.427037 10.796846 11.700586 27 H 12.469067 11.115105 10.847231 13.215325 14.049711 28 H 13.523079 12.222694 12.076378 14.339488 14.932664 29 H 12.470552 11.268196 11.263774 13.336891 13.687431 30 H 10.028695 8.861581 8.918849 10.906172 11.222149 31 O 7.647061 6.440732 6.493666 8.516176 8.964351 32 H 8.018190 6.636186 6.267098 8.682606 9.783626 33 H 7.833055 6.520347 6.392173 8.630538 9.364401 16 17 18 19 20 16 H 0.000000 17 H 2.459944 0.000000 18 H 5.154176 2.702107 0.000000 19 C 8.321788 5.905873 3.370215 0.000000 20 C 9.720142 7.286161 4.704588 1.494537 0.000000 21 C 10.222379 7.840411 5.435568 2.480656 1.399957 22 C 11.559912 9.174642 6.743372 3.765680 2.418230 23 C 12.374952 9.939160 7.360993 4.286648 2.793061 24 C 11.974967 9.519046 6.849229 3.809975 2.419960 25 C 10.686926 8.238199 5.563613 2.543157 1.399346 26 H 10.550391 8.128432 5.452627 2.786834 2.164160 27 H 12.756205 10.302197 7.606191 4.685591 3.399785 28 H 13.420269 10.987366 8.415667 5.370078 3.876592 29 H 12.058563 9.733081 7.438377 4.623346 3.398892 30 H 9.653719 7.351134 5.173139 2.640881 2.138503 31 O 7.586851 5.233651 2.992017 1.211279 2.367502 32 H 8.922972 6.614125 4.165122 2.163311 2.806318 33 H 8.185064 5.797945 3.177462 2.156954 2.891135 21 22 23 24 25 21 C 0.000000 22 C 1.385967 0.000000 23 C 2.407543 1.393574 0.000000 24 C 2.782954 2.411441 1.390652 0.000000 25 C 2.413263 2.783298 2.408322 1.389900 0.000000 26 H 3.402660 3.865405 3.380630 2.133321 1.082277 27 H 3.866078 3.394058 2.149343 1.083125 2.145448 28 H 3.388986 2.151170 1.083531 2.147661 3.389770 29 H 2.143035 1.083272 2.151015 3.393048 3.866568 30 H 1.082280 2.154777 3.396226 3.865068 3.386134 31 O 2.795022 4.180572 5.004774 4.787020 3.637063 32 H 4.142172 5.130212 5.129399 4.136681 2.813036 33 H 4.186180 5.209845 5.263274 4.314794 2.995527 26 27 28 29 30 26 H 0.000000 27 H 2.449663 0.000000 28 H 4.271443 2.475431 0.000000 29 H 4.948656 4.289089 2.478117 0.000000 30 H 4.289269 4.948175 4.293685 2.485969 0.000000 31 O 3.990026 5.742656 6.065557 4.829699 2.452018 32 H 2.241155 4.612608 6.136799 6.137711 4.602884 33 H 2.488535 4.819386 6.277641 6.197627 4.594415 31 32 33 31 O 0.000000 32 H 3.140116 0.000000 33 H 3.051536 1.756944 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411004 0.973467 0.509720 2 7 0 0.137117 1.131444 0.207880 3 6 0 -1.167792 -0.223282 0.622271 4 6 0 -2.285106 0.267743 0.159204 5 7 0 -1.712435 2.219060 -0.623092 6 7 0 -0.536999 2.022485 -0.436250 7 6 0 -3.684315 -0.126464 0.101641 8 6 0 -4.089487 -1.398287 0.530937 9 6 0 -5.425974 -1.770254 0.478536 10 6 0 -6.382824 -0.882266 -0.005330 11 6 0 -5.990469 0.380987 -0.437340 12 6 0 -4.654529 0.757471 -0.385288 13 1 0 -4.343597 1.738019 -0.720713 14 1 0 -6.728719 1.077505 -0.817219 15 1 0 -7.425385 -1.174322 -0.046885 16 1 0 -5.721103 -2.757918 0.813142 17 1 0 -3.352075 -2.101101 0.900445 18 1 0 -0.843051 -1.120702 1.112570 19 6 0 2.137958 -0.201704 -0.163119 20 6 0 3.628295 -0.246628 -0.060551 21 6 0 4.294040 -1.326920 -0.651849 22 6 0 5.675365 -1.420823 -0.588385 23 6 0 6.411722 -0.437972 0.070273 24 6 0 5.761084 0.638653 0.663117 25 6 0 4.376171 0.736205 0.597393 26 1 0 3.891066 1.584262 1.063006 27 1 0 6.331555 1.404240 1.174584 28 1 0 7.491623 -0.511389 0.119898 29 1 0 6.181977 -2.258923 -1.051432 30 1 0 3.704765 -2.080093 -1.158619 31 8 0 1.512119 -1.068788 -0.732055 32 1 0 1.854977 1.914322 0.186547 33 1 0 1.556382 0.905931 1.593971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2065111 0.1142006 0.1072658 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.7458414161 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.34D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 7.15D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001570 0.000282 0.000899 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.055685088 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0044 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 -0.034168814 -0.001589855 -0.074398884 2 7 0.071583639 -0.004901051 0.151457606 3 6 -0.052054432 0.000161452 0.038663354 4 6 -0.001296740 0.006235471 -0.034106602 5 7 0.051545139 -0.013829058 -0.039914426 6 7 -0.019826542 0.016012841 -0.008011096 7 6 -0.009722563 -0.000133952 -0.001628084 8 6 0.002790873 -0.000575712 0.000575686 9 6 -0.000346213 -0.000205141 -0.000879808 10 6 -0.000827910 0.000073475 0.000175622 11 6 0.000106258 0.000393613 0.000778230 12 6 0.000185194 -0.000089270 0.000487755 13 1 0.000048692 -0.000132596 0.000057674 14 1 0.000042076 -0.000008174 0.000024376 15 1 -0.000036119 -0.000031641 0.000009927 16 1 -0.000001780 0.000043917 -0.000076822 17 1 -0.000457450 0.000188694 0.000188900 18 1 -0.006964109 -0.001007595 -0.010532211 19 6 0.002784372 -0.003611060 -0.002223307 20 6 0.000935775 0.000365021 -0.000425366 21 6 -0.000044210 0.000109682 -0.000196473 22 6 -0.000047042 -0.000044743 -0.000000297 23 6 -0.000011934 0.000013129 -0.000092511 24 6 -0.000004937 -0.000172038 -0.000015068 25 6 -0.000098550 0.000066300 -0.000093185 26 1 0.000155346 -0.000107143 0.000012279 27 1 0.000004937 0.000025208 -0.000027693 28 1 0.000010862 -0.000003303 -0.000022869 29 1 -0.000012333 -0.000030935 -0.000026127 30 1 0.000034448 0.000039132 0.000027113 31 8 -0.001672652 0.000508917 -0.000079500 32 1 -0.003891619 0.000782115 -0.016284387 33 1 0.001258339 0.001454303 -0.003423809 ------------------------------------------------------------------- Cartesian Forces: Max 0.151457606 RMS 0.021544376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098635327 RMS 0.010813162 Search for a saddle point. Step number 3 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07167 -0.01027 -0.00431 0.00033 0.00157 Eigenvalues --- 0.00341 0.00366 0.00608 0.01213 0.01453 Eigenvalues --- 0.01582 0.01682 0.01700 0.01751 0.01774 Eigenvalues --- 0.02168 0.02187 0.02284 0.02343 0.02447 Eigenvalues --- 0.02500 0.02555 0.02629 0.02695 0.02796 Eigenvalues --- 0.02814 0.02828 0.02848 0.03219 0.03338 Eigenvalues --- 0.04502 0.04924 0.05323 0.09833 0.10828 Eigenvalues --- 0.10932 0.11027 0.11396 0.11528 0.11787 Eigenvalues --- 0.11869 0.12142 0.12396 0.12433 0.12741 Eigenvalues --- 0.12793 0.14630 0.17383 0.18020 0.18579 Eigenvalues --- 0.19184 0.19302 0.19399 0.19596 0.19668 Eigenvalues --- 0.20216 0.21006 0.21231 0.23521 0.26782 Eigenvalues --- 0.28389 0.29091 0.29731 0.31631 0.32047 Eigenvalues --- 0.32253 0.33292 0.34258 0.35324 0.35428 Eigenvalues --- 0.35567 0.35587 0.35614 0.35740 0.35812 Eigenvalues --- 0.36108 0.36435 0.36884 0.36985 0.38166 Eigenvalues --- 0.40933 0.41216 0.41842 0.41929 0.45500 Eigenvalues --- 0.45509 0.45786 0.45969 0.46375 0.50444 Eigenvalues --- 0.50462 0.81721 0.82238 Eigenvectors required to have negative eigenvalues: R5 R9 A17 R6 A16 1 0.67441 0.63604 0.23247 -0.13084 -0.10343 A8 A12 R7 A9 A14 1 0.09896 0.09060 -0.08190 -0.07850 0.07819 RFO step: Lambda0=2.093107711D-02 Lambda=-4.40423934D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.06325360 RMS(Int)= 0.00248841 Iteration 2 RMS(Cart)= 0.00423993 RMS(Int)= 0.00015840 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00015836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49190 0.09864 0.00000 0.04715 0.04715 2.53905 R2 2.90441 0.00454 0.00000 0.00104 0.00104 2.90545 R3 2.05864 0.00680 0.00000 -0.00133 -0.00133 2.05731 R4 2.07121 0.00300 0.00000 0.00032 0.00032 2.07153 R5 3.63977 -0.03812 0.00000 -0.03667 -0.03638 3.60339 R6 2.43715 -0.03121 0.00000 -0.02061 -0.02055 2.41660 R7 2.46675 -0.04470 0.00000 -0.03790 -0.03782 2.42893 R8 2.02757 -0.00029 0.00000 -0.00150 -0.00150 2.02608 R9 4.11751 -0.03155 0.00000 0.22834 0.22809 4.34560 R10 2.74921 -0.00405 0.00000 -0.01027 -0.01027 2.73894 R11 2.27961 -0.03411 0.00000 -0.02682 -0.02695 2.25266 R12 2.64966 0.00163 0.00000 0.00237 0.00237 2.65202 R13 2.64545 0.00085 0.00000 0.00041 0.00041 2.64586 R14 2.62346 -0.00067 0.00000 -0.00058 -0.00058 2.62288 R15 2.04777 -0.00042 0.00000 -0.00027 -0.00027 2.04750 R16 2.63087 0.00072 0.00000 0.00053 0.00053 2.63140 R17 2.04802 -0.00001 0.00000 0.00006 0.00006 2.04808 R18 2.62963 -0.00048 0.00000 -0.00023 -0.00023 2.62940 R19 2.04751 -0.00001 0.00000 0.00006 0.00006 2.04757 R20 2.62474 0.00021 0.00000 0.00015 0.00015 2.62489 R21 2.04794 -0.00000 0.00000 -0.00003 -0.00003 2.04791 R22 2.04463 -0.00006 0.00000 -0.00010 -0.00010 2.04454 R23 2.82427 0.00064 0.00000 0.00101 0.00101 2.82528 R24 2.28899 -0.00135 0.00000 -0.00023 -0.00023 2.28875 R25 2.64554 0.00008 0.00000 -0.00003 -0.00003 2.64551 R26 2.64438 0.00002 0.00000 0.00004 0.00004 2.64442 R27 2.61910 0.00008 0.00000 0.00004 0.00004 2.61914 R28 2.04521 0.00001 0.00000 0.00002 0.00002 2.04523 R29 2.63347 -0.00004 0.00000 -0.00001 -0.00001 2.63346 R30 2.04709 0.00003 0.00000 0.00002 0.00002 2.04711 R31 2.62795 -0.00002 0.00000 -0.00003 -0.00003 2.62792 R32 2.04758 0.00002 0.00000 0.00001 0.00001 2.04758 R33 2.62653 0.00015 0.00000 0.00010 0.00010 2.62663 R34 2.04681 0.00003 0.00000 0.00003 0.00003 2.04684 R35 2.04521 -0.00015 0.00000 0.00001 0.00001 2.04521 A1 2.03569 -0.00632 0.00000 -0.01192 -0.01198 2.02371 A2 1.79501 0.01606 0.00000 0.03069 0.03074 1.82574 A3 1.94116 0.00071 0.00000 -0.00867 -0.00876 1.93240 A4 1.91530 -0.00690 0.00000 -0.00444 -0.00440 1.91091 A5 1.89992 0.00031 0.00000 -0.00006 -0.00020 1.89972 A6 1.86777 -0.00337 0.00000 -0.00382 -0.00380 1.86397 A7 2.11880 0.01547 0.00000 0.02533 0.02514 2.14394 A8 2.34906 -0.02832 0.00000 -0.04937 -0.04958 2.29948 A9 1.81242 0.01285 0.00000 0.02457 0.02496 1.83738 A10 1.81213 0.00709 0.00000 0.04561 0.04597 1.85810 A11 2.07323 -0.01631 0.00000 -0.10537 -0.10558 1.96764 A12 2.39764 0.00923 0.00000 0.05940 0.05911 2.45675 A13 1.81242 -0.01257 0.00000 -0.05683 -0.05689 1.75553 A14 2.39697 0.01635 0.00000 0.06625 0.06627 2.46324 A15 2.07286 -0.00373 0.00000 -0.00927 -0.00923 2.06363 A16 1.62538 0.01882 0.00000 -0.03643 -0.03714 1.58824 A17 2.34516 -0.02558 0.00000 0.02542 0.02532 2.37048 A18 2.10783 0.00044 0.00000 -0.00361 -0.00361 2.10422 A19 2.10509 0.00003 0.00000 0.00408 0.00408 2.10916 A20 2.07027 -0.00047 0.00000 -0.00047 -0.00047 2.06980 A21 2.10559 -0.00029 0.00000 -0.00021 -0.00021 2.10538 A22 2.08984 -0.00015 0.00000 -0.00273 -0.00273 2.08711 A23 2.08772 0.00044 0.00000 0.00297 0.00296 2.09069 A24 2.09888 0.00033 0.00000 -0.00008 -0.00008 2.09880 A25 2.08827 -0.00024 0.00000 0.00014 0.00014 2.08841 A26 2.09603 -0.00009 0.00000 -0.00005 -0.00005 2.09598 A27 2.08649 0.00034 0.00000 0.00078 0.00078 2.08727 A28 2.09755 -0.00013 0.00000 -0.00045 -0.00045 2.09711 A29 2.09914 -0.00021 0.00000 -0.00033 -0.00033 2.09880 A30 2.10091 -0.00035 0.00000 -0.00052 -0.00052 2.10039 A31 2.09463 0.00012 0.00000 0.00016 0.00016 2.09479 A32 2.08765 0.00022 0.00000 0.00036 0.00036 2.08801 A33 2.10422 0.00044 0.00000 0.00051 0.00051 2.10474 A34 2.07247 -0.00017 0.00000 -0.00168 -0.00168 2.07079 A35 2.10649 -0.00027 0.00000 0.00117 0.00117 2.10766 A36 2.05398 0.00104 0.00000 0.00058 0.00058 2.05455 A37 2.10434 -0.00099 0.00000 0.00021 0.00021 2.10455 A38 2.12462 -0.00005 0.00000 -0.00076 -0.00076 2.12386 A39 2.05830 0.00002 0.00000 -0.00023 -0.00023 2.05807 A40 2.14611 0.00021 0.00000 0.00053 0.00053 2.14664 A41 2.07878 -0.00023 0.00000 -0.00030 -0.00030 2.07848 A42 2.10238 0.00017 0.00000 0.00020 0.00020 2.10258 A43 2.06673 -0.00013 0.00000 -0.00023 -0.00023 2.06650 A44 2.11407 -0.00005 0.00000 0.00003 0.00003 2.11410 A45 2.09495 -0.00000 0.00000 0.00003 0.00003 2.09499 A46 2.09318 0.00002 0.00000 -0.00001 -0.00001 2.09317 A47 2.09505 -0.00002 0.00000 -0.00002 -0.00002 2.09503 A48 2.09473 -0.00010 0.00000 -0.00013 -0.00013 2.09459 A49 2.09495 0.00004 0.00000 0.00007 0.00007 2.09502 A50 2.09351 0.00006 0.00000 0.00007 0.00007 2.09357 A51 2.09482 0.00008 0.00000 0.00003 0.00003 2.09485 A52 2.09683 -0.00005 0.00000 -0.00003 -0.00003 2.09680 A53 2.09153 -0.00003 0.00000 -0.00000 -0.00000 2.09153 A54 2.10072 0.00007 0.00000 0.00016 0.00016 2.10088 A55 2.10956 -0.00014 0.00000 -0.00007 -0.00007 2.10950 A56 2.07290 0.00007 0.00000 -0.00010 -0.00010 2.07280 D1 1.08427 -0.00016 0.00000 0.00544 0.00549 1.08976 D2 -1.96096 -0.00132 0.00000 -0.00522 -0.00514 -1.96611 D3 -3.10231 -0.00084 0.00000 0.01514 0.01512 -3.08719 D4 0.13564 -0.00201 0.00000 0.00448 0.00449 0.14013 D5 -1.10850 0.00406 0.00000 0.02327 0.02320 -1.08530 D6 2.12945 0.00289 0.00000 0.01261 0.01257 2.14202 D7 2.93282 0.00591 0.00000 0.02213 0.02212 2.95493 D8 -0.23264 0.00584 0.00000 0.02351 0.02349 -0.20915 D9 0.90171 -0.00568 0.00000 -0.00655 -0.00655 0.89516 D10 -2.26375 -0.00574 0.00000 -0.00517 -0.00517 -2.26892 D11 -1.13706 0.00209 0.00000 0.00058 0.00059 -1.13647 D12 1.98067 0.00202 0.00000 0.00196 0.00197 1.98264 D13 -3.12039 0.00013 0.00000 -0.00154 -0.00241 -3.12279 D14 0.00416 0.00073 0.00000 -0.01735 -0.01678 -0.01262 D15 -0.04942 -0.00122 0.00000 0.00239 0.00195 -0.04747 D16 3.07513 -0.00062 0.00000 -0.01342 -0.01242 3.06271 D17 -3.02100 -0.00439 0.00000 0.00358 0.00338 -3.01762 D18 0.20527 -0.00594 0.00000 -0.00658 -0.00666 0.19861 D19 -0.02991 0.00170 0.00000 0.00521 0.00518 -0.02473 D20 -3.12152 0.00063 0.00000 0.00269 0.00259 -3.11893 D21 3.13374 0.00134 0.00000 0.02837 0.02894 -3.12050 D22 0.04214 0.00027 0.00000 0.02585 0.02635 0.06848 D23 0.11287 -0.00143 0.00000 -0.01198 -0.01171 0.10115 D24 -3.06736 0.00016 0.00000 -0.00706 -0.00683 -3.07419 D25 -0.11168 0.00037 0.00000 0.07543 0.07553 -0.03616 D26 3.03083 0.00041 0.00000 0.07612 0.07622 3.10705 D27 3.08528 -0.00075 0.00000 0.07314 0.07304 -3.12486 D28 -0.05539 -0.00072 0.00000 0.07382 0.07373 0.01834 D29 -0.20523 0.00642 0.00000 0.01335 0.01315 -0.19209 D30 3.13823 -0.00000 0.00000 0.00581 0.00581 -3.13914 D31 -0.01140 0.00007 0.00000 0.01083 0.01082 -0.00058 D32 -0.00426 -0.00004 0.00000 0.00514 0.00514 0.00088 D33 3.12929 0.00003 0.00000 0.01016 0.01015 3.13944 D34 -3.13938 0.00011 0.00000 -0.00478 -0.00478 3.13903 D35 0.00322 0.00005 0.00000 -0.00411 -0.00412 -0.00090 D36 0.00312 0.00014 0.00000 -0.00410 -0.00411 -0.00099 D37 -3.13747 0.00009 0.00000 -0.00344 -0.00344 -3.14091 D38 0.00231 -0.00006 0.00000 -0.00278 -0.00278 -0.00048 D39 3.14000 0.00003 0.00000 0.00026 0.00026 3.14026 D40 -3.13126 -0.00013 0.00000 -0.00776 -0.00777 -3.13903 D41 0.00643 -0.00004 0.00000 -0.00472 -0.00473 0.00170 D42 0.00087 0.00005 0.00000 -0.00071 -0.00071 0.00016 D43 3.14020 0.00003 0.00000 0.00146 0.00146 -3.14153 D44 -3.13681 -0.00004 0.00000 -0.00376 -0.00377 -3.14057 D45 0.00253 -0.00005 0.00000 -0.00160 -0.00160 0.00093 D46 -0.00201 0.00005 0.00000 0.00174 0.00175 -0.00027 D47 3.13948 -0.00004 0.00000 0.00190 0.00190 3.14139 D48 -3.14134 0.00007 0.00000 -0.00042 -0.00042 3.14142 D49 0.00015 -0.00003 0.00000 -0.00027 -0.00027 -0.00011 D50 -0.00001 -0.00015 0.00000 0.00070 0.00070 0.00069 D51 3.14056 -0.00009 0.00000 0.00002 0.00002 3.14058 D52 -3.14151 -0.00006 0.00000 0.00055 0.00055 -3.14096 D53 -0.00094 -0.00000 0.00000 -0.00013 -0.00013 -0.00107 D54 3.12285 -0.00002 0.00000 0.00058 0.00058 3.12343 D55 -0.01706 -0.00006 0.00000 0.00056 0.00056 -0.01650 D56 0.00541 0.00006 0.00000 -0.00083 -0.00083 0.00459 D57 -3.13449 0.00002 0.00000 -0.00085 -0.00085 -3.13534 D58 3.14145 -0.00007 0.00000 -0.00027 -0.00027 3.14118 D59 0.00264 -0.00005 0.00000 -0.00021 -0.00021 0.00243 D60 -0.00176 -0.00004 0.00000 -0.00025 -0.00025 -0.00201 D61 -3.14057 -0.00002 0.00000 -0.00019 -0.00019 -3.14076 D62 3.13869 0.00006 0.00000 0.00026 0.00026 3.13895 D63 -0.00345 0.00007 0.00000 0.00055 0.00055 -0.00290 D64 -0.00120 0.00003 0.00000 0.00024 0.00024 -0.00095 D65 3.13985 0.00003 0.00000 0.00053 0.00053 3.14038 D66 0.00299 0.00003 0.00000 0.00013 0.00013 0.00311 D67 -3.13845 0.00002 0.00000 0.00004 0.00004 -3.13841 D68 -3.14146 0.00001 0.00000 0.00006 0.00006 -3.14140 D69 0.00029 0.00000 0.00000 -0.00002 -0.00002 0.00027 D70 -0.00126 -0.00001 0.00000 0.00001 0.00001 -0.00125 D71 3.14158 -0.00002 0.00000 -0.00011 -0.00011 3.14147 D72 3.14018 -0.00000 0.00000 0.00010 0.00010 3.14027 D73 -0.00017 -0.00001 0.00000 -0.00002 -0.00002 -0.00019 D74 -0.00169 -0.00000 0.00000 -0.00002 -0.00002 -0.00171 D75 -3.14039 -0.00002 0.00000 -0.00022 -0.00022 -3.14061 D76 3.13866 0.00001 0.00000 0.00010 0.00010 3.13876 D77 -0.00005 -0.00001 0.00000 -0.00010 -0.00010 -0.00014 D78 0.00291 -0.00001 0.00000 -0.00011 -0.00011 0.00281 D79 -3.13814 -0.00001 0.00000 -0.00039 -0.00039 -3.13853 D80 -3.14156 0.00001 0.00000 0.00009 0.00009 -3.14147 D81 0.00057 0.00001 0.00000 -0.00020 -0.00020 0.00038 Item Value Threshold Converged? Maximum Force 0.098635 0.000450 NO RMS Force 0.010813 0.000300 NO Maximum Displacement 0.288969 0.001800 NO RMS Displacement 0.062633 0.001200 NO Predicted change in Energy=-8.025800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022898 0.027506 -0.035662 2 7 0 0.106131 0.027319 1.305364 3 6 0 1.769223 0.022170 2.238155 4 6 0 1.483935 -0.000040 3.491231 5 7 0 -0.813523 0.043373 3.402209 6 7 0 -0.790094 -0.051516 2.214167 7 6 0 2.119909 0.003151 4.793628 8 6 0 3.518891 -0.002388 4.904645 9 6 0 4.129347 -0.002274 6.151159 10 6 0 3.357653 0.003931 7.310231 11 6 0 1.969747 0.009831 7.211628 12 6 0 1.354746 0.009868 5.966163 13 1 0 0.276136 0.013497 5.881646 14 1 0 1.362402 0.014486 8.109144 15 1 0 3.835855 0.004073 8.282524 16 1 0 5.211032 -0.007852 6.218549 17 1 0 4.126627 -0.009648 4.007673 18 1 0 2.614294 0.007012 1.578503 19 6 0 0.615831 -1.199987 -0.746712 20 6 0 0.332646 -1.362625 -2.205682 21 6 0 0.888865 -2.466882 -2.862245 22 6 0 0.660122 -2.669263 -4.214163 23 6 0 -0.125217 -1.768623 -4.931185 24 6 0 -0.681188 -0.666863 -4.290181 25 6 0 -0.455649 -0.464378 -2.933676 26 1 0 -0.900585 0.398220 -2.454838 27 1 0 -1.292661 0.033954 -4.845292 28 1 0 -0.303973 -1.926748 -5.988110 29 1 0 1.092409 -3.528319 -4.712815 30 1 0 1.496025 -3.154906 -2.288369 31 8 0 1.307021 -1.988812 -0.140981 32 1 0 -1.043837 0.088113 -0.244531 33 1 0 0.479249 0.932891 -0.452417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.343606 0.000000 3 C 2.867041 1.906830 0.000000 4 C 3.817638 2.584010 1.285334 0.000000 5 N 3.538193 2.289712 2.833028 2.299592 0.000000 6 N 2.393518 1.278811 2.560490 2.608592 1.192056 7 C 5.264987 4.027887 2.579493 1.449383 3.246950 8 C 6.052231 4.960105 3.189375 2.477659 4.585763 9 C 7.425669 6.298323 4.569724 3.751456 5.656038 10 C 8.067421 6.828716 5.315016 4.253892 5.716021 11 C 7.504248 6.193329 4.977529 3.751995 4.717985 12 C 6.147848 4.825183 3.750998 2.478321 3.358030 13 H 5.922741 4.579460 3.937565 2.678255 2.708479 14 H 8.254230 6.918801 5.885073 4.619535 5.185626 15 H 9.150487 7.911520 6.387933 5.337418 6.740603 16 H 8.126078 7.085240 5.262175 4.618395 6.650537 17 H 5.761123 4.844402 2.947806 2.692698 4.977396 18 H 3.053078 2.523074 1.072155 2.221777 3.882932 19 C 1.537498 2.444809 3.425407 4.489281 4.560981 20 C 2.595649 3.782948 4.871252 5.969667 5.893978 21 C 3.868002 4.919621 5.743213 6.841497 6.960093 22 C 5.013829 6.167952 7.078581 8.196128 8.218220 23 C 5.216719 6.494110 7.628583 8.755247 8.555849 24 C 4.367931 5.693144 7.007029 8.104492 7.726243 25 C 2.978161 4.304279 5.651072 6.727334 6.366265 26 H 2.615848 3.910263 5.412344 6.418744 5.868432 27 H 4.986309 6.307712 7.716896 8.786823 8.261413 28 H 6.273563 7.561833 8.704474 9.837008 9.608284 29 H 5.971893 7.059304 7.834541 8.939150 9.068802 30 H 4.168037 4.997327 5.536955 6.584611 6.924282 31 O 2.392823 2.756598 3.149281 4.144814 4.602247 32 H 1.088679 1.930880 3.752517 4.511465 3.654280 33 H 1.096204 2.012230 3.119715 4.175178 4.161808 6 7 8 9 10 6 N 0.000000 7 C 3.889052 0.000000 8 C 5.080201 1.403391 0.000000 9 C 6.301050 2.425027 1.387967 0.000000 10 C 6.570902 2.804514 2.410991 1.392478 0.000000 11 C 5.709212 2.422667 2.778879 2.405954 1.391417 12 C 4.322219 1.400128 2.410497 2.780788 2.412093 13 H 3.819880 2.140885 3.386775 3.862657 3.396571 14 H 6.276014 3.400970 3.862583 3.389686 2.149279 15 H 7.630692 3.888041 3.392723 2.151487 1.083527 16 H 7.214602 3.403756 2.142361 1.083797 2.151027 17 H 5.233790 2.155181 1.083492 2.143500 3.390927 18 H 3.463719 3.252916 3.446971 4.817121 5.779731 19 C 3.473098 5.865592 6.465280 7.833258 8.595425 20 C 4.744957 7.351870 7.909435 9.279132 10.078231 21 C 5.867099 8.138116 8.562439 9.890221 10.755422 22 C 7.090779 9.508578 9.921564 11.251144 12.134013 23 C 7.378792 10.136654 10.636854 12.001652 12.850081 24 C 6.534298 9.529463 10.130500 11.515403 12.301697 25 C 5.175190 8.158634 8.800550 10.186753 10.940668 26 H 4.691916 7.862551 8.593849 9.976160 10.660422 27 H 7.077841 10.225232 10.872609 12.260563 13.014724 28 H 8.427939 11.218092 11.703400 13.065978 13.927702 29 H 7.975904 10.193110 10.526896 11.818710 12.734274 30 H 5.927073 7.779283 8.109859 9.386112 10.275068 31 O 3.701044 5.383221 5.856330 7.176551 7.981020 32 H 2.475697 5.949752 6.880458 8.226472 8.743834 33 H 3.113030 5.574690 6.229951 7.602957 8.331079 11 12 13 14 15 11 C 0.000000 12 C 1.389032 0.000000 13 H 2.153411 1.081922 0.000000 14 H 1.083709 2.143000 2.478250 0.000000 15 H 2.151561 3.394328 4.293705 2.479544 0.000000 16 H 3.390051 3.864577 4.946428 4.287983 2.480170 17 H 3.862362 3.394022 4.282358 4.946068 4.284750 18 H 5.669881 4.564869 4.897354 6.649554 6.814405 19 C 8.162838 6.860936 6.747079 8.969867 9.661544 20 C 9.656576 8.349100 8.203767 10.457174 11.141939 21 C 10.430021 9.181074 9.109520 11.258455 11.789667 22 C 11.808529 10.549847 10.453230 12.631690 13.168112 23 C 12.449887 11.140265 10.966055 13.245478 13.908078 24 C 11.822732 10.478339 10.239406 12.585062 13.376350 25 C 10.441964 9.094480 8.858543 11.201719 12.018302 26 H 10.091095 8.726430 8.427909 10.810461 11.742238 27 H 12.490525 11.130898 10.841068 13.223735 14.094046 28 H 13.533411 12.223194 12.041271 14.327518 14.983899 29 H 12.469184 11.252917 11.200597 13.305149 13.743475 30 H 10.024466 8.841553 8.847376 10.870657 11.278197 31 O 7.648179 6.426057 6.429931 8.490044 9.017873 32 H 8.042519 6.658231 6.267212 8.693636 9.824924 33 H 7.862010 6.543442 6.403663 8.655851 9.403654 16 17 18 19 20 16 H 0.000000 17 H 2.462500 0.000000 18 H 5.317264 2.861520 0.000000 19 C 8.429230 6.028829 3.295046 0.000000 20 C 9.828618 7.404770 4.626217 1.495071 0.000000 21 C 10.353201 7.982285 5.368193 2.480937 1.399942 22 C 11.689112 9.310681 6.673545 3.766158 2.418375 23 C 12.485689 10.053624 7.282433 4.287460 2.793356 24 C 12.065901 9.612565 6.764301 3.810860 2.420140 25 C 10.774177 8.329847 5.477820 2.544012 1.399368 26 H 10.618115 8.197759 5.364257 2.787736 2.164142 27 H 12.833875 10.380056 7.518654 4.686503 3.399940 28 H 13.531443 11.100503 8.337226 5.370891 3.876890 29 H 12.200469 9.881014 7.375322 4.623659 3.398998 30 H 9.801677 7.513512 5.118686 2.640673 2.138354 31 O 7.720695 5.392458 2.940902 1.211156 2.367384 32 H 8.994665 6.695110 4.088026 2.160066 2.800975 33 H 8.232651 5.838163 3.088739 2.157414 2.892200 21 22 23 24 25 21 C 0.000000 22 C 1.385988 0.000000 23 C 2.407580 1.393568 0.000000 24 C 2.782829 2.411327 1.390634 0.000000 25 C 2.413056 2.783183 2.408377 1.389955 0.000000 26 H 3.402487 3.865292 3.380636 2.133313 1.082280 27 H 3.865968 3.393975 2.149321 1.083140 2.145507 28 H 3.389047 2.151208 1.083535 2.147688 3.389853 29 H 2.143055 1.083284 2.151007 3.392962 3.866465 30 H 1.082291 2.154823 3.396275 3.864953 3.385910 31 O 2.794402 4.179988 5.004582 4.787106 3.637313 32 H 4.137120 5.124898 5.124066 4.131440 2.807617 33 H 4.187304 5.211425 5.265256 4.316742 2.997172 26 27 28 29 30 26 H 0.000000 27 H 2.449630 0.000000 28 H 4.271468 2.475457 0.000000 29 H 4.948555 4.289044 2.478163 0.000000 30 H 4.289074 4.948075 4.293768 2.486017 0.000000 31 O 3.990661 5.742862 6.065317 4.828851 2.450872 32 H 2.236547 4.607803 6.131539 6.132511 4.598407 33 H 2.489880 4.821318 6.279719 6.199141 4.595066 31 32 33 31 O 0.000000 32 H 3.138611 0.000000 33 H 3.052630 1.754041 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423750 0.960427 0.531919 2 7 0 0.120928 1.102169 0.235539 3 6 0 -1.179488 -0.237347 0.623630 4 6 0 -2.304042 0.210714 0.191539 5 7 0 -1.660442 2.269767 -0.604830 6 7 0 -0.515121 2.017655 -0.391106 7 6 0 -3.706473 -0.146851 0.113781 8 6 0 -4.156007 -1.382792 0.603553 9 6 0 -5.498233 -1.727823 0.527160 10 6 0 -6.417698 -0.847940 -0.037983 11 6 0 -5.982817 0.380245 -0.526330 12 6 0 -4.640499 0.729574 -0.451754 13 1 0 -4.294839 1.682386 -0.830203 14 1 0 -6.692363 1.070270 -0.967731 15 1 0 -7.465158 -1.118872 -0.096762 16 1 0 -5.827965 -2.686960 0.909191 17 1 0 -3.446666 -2.074165 1.042634 18 1 0 -0.754239 -1.106059 1.086252 19 6 0 2.151935 -0.196234 -0.172199 20 6 0 3.642497 -0.245976 -0.067373 21 6 0 4.308121 -1.309647 -0.688167 22 6 0 5.689202 -1.407391 -0.624734 23 6 0 6.425668 -0.445133 0.063533 24 6 0 5.775256 0.614766 0.685981 25 6 0 4.390560 0.716158 0.620327 26 1 0 3.905724 1.550904 1.109677 27 1 0 6.345712 1.364321 1.220713 28 1 0 7.505359 -0.521575 0.113237 29 1 0 6.195537 -2.232540 -1.110797 30 1 0 3.718758 -2.046986 -1.217635 31 8 0 1.527376 -1.045617 -0.768332 32 1 0 1.876391 1.906305 0.239251 33 1 0 1.566787 0.862265 1.614310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026937 0.1131550 0.1066373 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1298.1524387494 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.32D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 5.04D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.002903 0.000451 0.001148 Ang= -0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.063162378 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0043 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 -0.027458523 -0.001250995 -0.055493842 2 7 0.057020568 -0.005258660 0.111696506 3 6 -0.037417149 0.001282020 0.026264585 4 6 -0.003084353 0.004745100 -0.024493533 5 7 0.041257995 -0.012359178 -0.030195585 6 7 -0.017528838 0.014404835 -0.003028384 7 6 -0.007587125 -0.000058607 -0.000927496 8 6 0.001990846 -0.000157113 0.000491882 9 6 -0.000233215 -0.000075670 -0.000577796 10 6 -0.000578621 0.000030865 0.000086838 11 6 0.000026654 0.000234547 0.000581856 12 6 0.000183863 -0.000255498 0.000449674 13 1 -0.000004813 -0.000050964 0.000065532 14 1 0.000032482 0.000002571 0.000021654 15 1 -0.000026149 -0.000033478 0.000008114 16 1 -0.000007534 0.000016698 -0.000043228 17 1 -0.000384167 0.000030285 0.000143868 18 1 -0.006276830 -0.000977362 -0.007912500 19 6 0.002259088 -0.002561172 -0.001827641 20 6 0.000820610 0.000318043 -0.000324289 21 6 -0.000038347 0.000064811 -0.000135550 22 6 -0.000036318 -0.000032830 -0.000001493 23 6 -0.000001205 0.000006161 -0.000062948 24 6 -0.000023235 -0.000122791 0.000004941 25 6 -0.000051561 0.000047562 -0.000067179 26 1 0.000123807 -0.000057628 0.000003702 27 1 0.000007054 0.000019233 -0.000018342 28 1 0.000008222 -0.000001381 -0.000014918 29 1 -0.000008133 -0.000019494 -0.000016746 30 1 0.000032052 0.000030471 0.000013037 31 8 -0.001429140 0.000374613 0.000027638 32 1 -0.002896007 0.000865373 -0.012052367 33 1 0.001308022 0.000799634 -0.002665992 ------------------------------------------------------------------- Cartesian Forces: Max 0.111696506 RMS 0.016191279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074188541 RMS 0.008106756 Search for a saddle point. Step number 4 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07117 -0.00603 0.00027 0.00148 0.00272 Eigenvalues --- 0.00346 0.00374 0.00607 0.01212 0.01453 Eigenvalues --- 0.01582 0.01683 0.01700 0.01751 0.01774 Eigenvalues --- 0.02168 0.02185 0.02284 0.02343 0.02445 Eigenvalues --- 0.02500 0.02525 0.02627 0.02695 0.02796 Eigenvalues --- 0.02814 0.02828 0.02847 0.03204 0.03338 Eigenvalues --- 0.04511 0.05089 0.05334 0.09832 0.10815 Eigenvalues --- 0.10932 0.11012 0.11396 0.11526 0.11775 Eigenvalues --- 0.11869 0.12137 0.12394 0.12433 0.12741 Eigenvalues --- 0.12793 0.14637 0.17373 0.17994 0.18579 Eigenvalues --- 0.19183 0.19301 0.19399 0.19596 0.19668 Eigenvalues --- 0.20221 0.21036 0.21252 0.23515 0.26777 Eigenvalues --- 0.28390 0.29097 0.29714 0.31679 0.32051 Eigenvalues --- 0.32311 0.33295 0.34257 0.35325 0.35437 Eigenvalues --- 0.35566 0.35587 0.35619 0.35741 0.35812 Eigenvalues --- 0.36126 0.36435 0.36897 0.37046 0.38165 Eigenvalues --- 0.40933 0.41216 0.41842 0.41926 0.45493 Eigenvalues --- 0.45508 0.45763 0.45969 0.46270 0.50444 Eigenvalues --- 0.50462 0.81814 0.82286 Eigenvectors required to have negative eigenvalues: R5 R9 A17 R6 A8 1 0.70672 0.59827 0.23195 -0.13158 0.10753 A16 A9 A12 R7 A15 1 -0.09290 -0.08653 0.08564 -0.08094 -0.07991 RFO step: Lambda0=1.402108221D-02 Lambda=-2.70182789D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.08019324 RMS(Int)= 0.00275620 Iteration 2 RMS(Cart)= 0.00479066 RMS(Int)= 0.00023284 Iteration 3 RMS(Cart)= 0.00001450 RMS(Int)= 0.00023275 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53905 0.07419 0.00000 0.05293 0.05293 2.59197 R2 2.90545 0.00331 0.00000 0.00206 0.00206 2.90751 R3 2.05731 0.00520 0.00000 -0.00049 -0.00049 2.05682 R4 2.07153 0.00222 0.00000 0.00022 0.00022 2.07174 R5 3.60339 -0.02938 0.00000 0.02787 0.02814 3.63153 R6 2.41660 -0.02056 0.00000 -0.02874 -0.02868 2.38793 R7 2.42893 -0.03044 0.00000 -0.04268 -0.04256 2.38637 R8 2.02608 -0.00007 0.00000 -0.00120 -0.00120 2.02488 R9 4.34560 -0.02483 0.00000 0.21619 0.21597 4.56157 R10 2.73894 -0.00262 0.00000 -0.01007 -0.01007 2.72887 R11 2.25266 -0.02766 0.00000 -0.03495 -0.03514 2.21752 R12 2.65202 0.00114 0.00000 0.00203 0.00203 2.65405 R13 2.64586 0.00075 0.00000 0.00064 0.00063 2.64649 R14 2.62288 -0.00042 0.00000 -0.00013 -0.00013 2.62275 R15 2.04750 -0.00033 0.00000 -0.00020 -0.00020 2.04730 R16 2.63140 0.00047 0.00000 0.00017 0.00017 2.63157 R17 2.04808 -0.00001 0.00000 0.00006 0.00006 2.04813 R18 2.62940 -0.00037 0.00000 0.00010 0.00010 2.62950 R19 2.04757 -0.00000 0.00000 0.00008 0.00008 2.04765 R20 2.62489 0.00014 0.00000 0.00003 0.00002 2.62491 R21 2.04791 -0.00000 0.00000 -0.00000 -0.00000 2.04791 R22 2.04454 -0.00000 0.00000 -0.00005 -0.00005 2.04448 R23 2.82528 0.00042 0.00000 0.00105 0.00105 2.82633 R24 2.28875 -0.00105 0.00000 -0.00064 -0.00064 2.28812 R25 2.64551 0.00006 0.00000 -0.00007 -0.00007 2.64544 R26 2.64442 0.00001 0.00000 -0.00000 -0.00000 2.64442 R27 2.61914 0.00005 0.00000 0.00007 0.00007 2.61921 R28 2.04523 0.00001 0.00000 0.00002 0.00002 2.04525 R29 2.63346 -0.00003 0.00000 -0.00003 -0.00003 2.63343 R30 2.04711 0.00002 0.00000 0.00002 0.00002 2.04713 R31 2.62792 -0.00001 0.00000 -0.00003 -0.00003 2.62789 R32 2.04758 0.00001 0.00000 0.00000 0.00000 2.04759 R33 2.62663 0.00009 0.00000 0.00009 0.00009 2.62672 R34 2.04684 0.00002 0.00000 0.00003 0.00003 2.04687 R35 2.04521 -0.00010 0.00000 0.00003 0.00003 2.04524 A1 2.02371 -0.00467 0.00000 -0.01390 -0.01403 2.00968 A2 1.82574 0.01200 0.00000 0.03735 0.03742 1.86316 A3 1.93240 0.00039 0.00000 -0.01231 -0.01247 1.91993 A4 1.91091 -0.00488 0.00000 -0.00324 -0.00320 1.90771 A5 1.89972 -0.00006 0.00000 -0.00251 -0.00276 1.89696 A6 1.86397 -0.00248 0.00000 -0.00342 -0.00336 1.86061 A7 2.14394 0.01159 0.00000 0.03010 0.02998 2.17392 A8 2.29948 -0.02133 0.00000 -0.04336 -0.04357 2.25591 A9 1.83738 0.00975 0.00000 0.01300 0.01332 1.85069 A10 1.85810 0.00558 0.00000 0.03352 0.03381 1.89191 A11 1.96764 -0.01296 0.00000 -0.11159 -0.11187 1.85577 A12 2.45675 0.00740 0.00000 0.07879 0.07858 2.53533 A13 1.75553 -0.00972 0.00000 -0.04684 -0.04689 1.70864 A14 2.46324 0.01337 0.00000 0.07249 0.07250 2.53574 A15 2.06363 -0.00361 0.00000 -0.02527 -0.02529 2.03834 A16 1.58824 0.01384 0.00000 -0.03001 -0.03076 1.55748 A17 2.37048 -0.01894 0.00000 0.03344 0.03345 2.40393 A18 2.10422 0.00042 0.00000 -0.00778 -0.00777 2.09645 A19 2.10916 0.00002 0.00000 0.00759 0.00759 2.11675 A20 2.06980 -0.00044 0.00000 0.00019 0.00018 2.06998 A21 2.10538 -0.00017 0.00000 -0.00039 -0.00041 2.10497 A22 2.08711 -0.00016 0.00000 -0.00502 -0.00502 2.08209 A23 2.09069 0.00033 0.00000 0.00539 0.00539 2.09608 A24 2.09880 0.00025 0.00000 -0.00025 -0.00026 2.09854 A25 2.08841 -0.00017 0.00000 0.00023 0.00023 2.08864 A26 2.09598 -0.00008 0.00000 0.00002 0.00002 2.09600 A27 2.08727 0.00024 0.00000 0.00085 0.00085 2.08813 A28 2.09711 -0.00009 0.00000 -0.00033 -0.00033 2.09678 A29 2.09880 -0.00015 0.00000 -0.00053 -0.00053 2.09828 A30 2.10039 -0.00025 0.00000 -0.00014 -0.00015 2.10024 A31 2.09479 0.00009 0.00000 -0.00003 -0.00003 2.09477 A32 2.08801 0.00017 0.00000 0.00017 0.00017 2.08818 A33 2.10474 0.00037 0.00000 -0.00024 -0.00025 2.10448 A34 2.07079 -0.00012 0.00000 -0.00045 -0.00044 2.07035 A35 2.10766 -0.00025 0.00000 0.00069 0.00070 2.10836 A36 2.05455 0.00081 0.00000 0.00048 0.00048 2.05503 A37 2.10455 -0.00085 0.00000 -0.00002 -0.00002 2.10453 A38 2.12386 0.00003 0.00000 -0.00041 -0.00041 2.12345 A39 2.05807 0.00003 0.00000 -0.00020 -0.00020 2.05787 A40 2.14664 0.00012 0.00000 0.00050 0.00050 2.14714 A41 2.07848 -0.00015 0.00000 -0.00031 -0.00031 2.07817 A42 2.10258 0.00012 0.00000 0.00020 0.00020 2.10278 A43 2.06650 -0.00008 0.00000 -0.00025 -0.00025 2.06625 A44 2.11410 -0.00004 0.00000 0.00006 0.00006 2.11416 A45 2.09499 -0.00000 0.00000 0.00004 0.00004 2.09503 A46 2.09317 0.00001 0.00000 -0.00003 -0.00003 2.09314 A47 2.09503 -0.00001 0.00000 -0.00001 -0.00001 2.09502 A48 2.09459 -0.00006 0.00000 -0.00015 -0.00015 2.09444 A49 2.09502 0.00003 0.00000 0.00009 0.00009 2.09511 A50 2.09357 0.00004 0.00000 0.00006 0.00006 2.09363 A51 2.09485 0.00006 0.00000 0.00002 0.00002 2.09487 A52 2.09680 -0.00003 0.00000 -0.00003 -0.00003 2.09678 A53 2.09153 -0.00002 0.00000 0.00001 0.00001 2.09153 A54 2.10088 0.00005 0.00000 0.00019 0.00019 2.10108 A55 2.10950 -0.00010 0.00000 -0.00001 -0.00001 2.10949 A56 2.07280 0.00005 0.00000 -0.00018 -0.00018 2.07262 D1 1.08976 -0.00011 0.00000 0.00371 0.00370 1.09346 D2 -1.96611 -0.00102 0.00000 0.00738 0.00757 -1.95854 D3 -3.08719 -0.00038 0.00000 0.01832 0.01823 -3.06896 D4 0.14013 -0.00129 0.00000 0.02198 0.02210 0.16223 D5 -1.08530 0.00335 0.00000 0.02870 0.02849 -1.05680 D6 2.14202 0.00244 0.00000 0.03236 0.03236 2.17438 D7 2.95493 0.00468 0.00000 0.03052 0.03048 2.98541 D8 -0.20915 0.00465 0.00000 0.03269 0.03265 -0.17650 D9 0.89516 -0.00415 0.00000 -0.00621 -0.00620 0.88896 D10 -2.26892 -0.00418 0.00000 -0.00405 -0.00403 -2.27295 D11 -1.13647 0.00157 0.00000 0.00110 0.00112 -1.13535 D12 1.98264 0.00154 0.00000 0.00327 0.00329 1.98592 D13 -3.12279 -0.00010 0.00000 0.01139 0.01177 -3.11102 D14 -0.01262 0.00044 0.00000 0.02993 0.02854 0.01592 D15 -0.04747 -0.00084 0.00000 0.00576 0.00588 -0.04158 D16 3.06271 -0.00030 0.00000 0.02430 0.02265 3.08536 D17 -3.01762 -0.00382 0.00000 -0.01617 -0.01675 -3.03437 D18 0.19861 -0.00497 0.00000 -0.01417 -0.01464 0.18397 D19 -0.02473 0.00135 0.00000 0.00420 0.00375 -0.02098 D20 -3.11893 0.00044 0.00000 -0.00499 -0.00502 -3.12395 D21 -3.12050 0.00122 0.00000 -0.01629 -0.01740 -3.13790 D22 0.06848 0.00031 0.00000 -0.02548 -0.02617 0.04231 D23 0.10115 -0.00139 0.00000 -0.01326 -0.01265 0.08851 D24 -3.07419 -0.00012 0.00000 -0.00322 -0.00353 -3.07772 D25 -0.03616 0.00047 0.00000 -0.13670 -0.13694 -0.17309 D26 3.10705 0.00050 0.00000 -0.13818 -0.13842 2.96862 D27 -3.12486 -0.00055 0.00000 -0.14721 -0.14697 3.01135 D28 0.01834 -0.00052 0.00000 -0.14869 -0.14846 -0.13012 D29 -0.19209 0.00540 0.00000 0.01747 0.01740 -0.17468 D30 -3.13914 -0.00001 0.00000 -0.01011 -0.01010 3.13394 D31 -0.00058 0.00001 0.00000 -0.01646 -0.01644 -0.01702 D32 0.00088 -0.00005 0.00000 -0.00865 -0.00865 -0.00777 D33 3.13944 -0.00002 0.00000 -0.01500 -0.01498 3.12446 D34 3.13903 0.00008 0.00000 0.01086 0.01087 -3.13328 D35 -0.00090 0.00002 0.00000 0.00912 0.00913 0.00823 D36 -0.00099 0.00011 0.00000 0.00942 0.00942 0.00843 D37 -3.14091 0.00005 0.00000 0.00768 0.00767 -3.13324 D38 -0.00048 -0.00003 0.00000 0.00286 0.00286 0.00239 D39 3.14026 0.00001 0.00000 -0.00019 -0.00019 3.14007 D40 -3.13903 -0.00005 0.00000 0.00925 0.00927 -3.12976 D41 0.00170 -0.00001 0.00000 0.00620 0.00621 0.00792 D42 0.00016 0.00004 0.00000 0.00232 0.00232 0.00248 D43 -3.14153 0.00001 0.00000 -0.00136 -0.00136 3.14030 D44 -3.14057 -0.00000 0.00000 0.00538 0.00539 -3.13519 D45 0.00093 -0.00002 0.00000 0.00170 0.00171 0.00263 D46 -0.00027 0.00003 0.00000 -0.00155 -0.00155 -0.00182 D47 3.14139 -0.00003 0.00000 -0.00388 -0.00388 3.13751 D48 3.14142 0.00005 0.00000 0.00213 0.00213 -3.13963 D49 -0.00011 -0.00000 0.00000 -0.00020 -0.00019 -0.00031 D50 0.00069 -0.00010 0.00000 -0.00442 -0.00442 -0.00373 D51 3.14058 -0.00004 0.00000 -0.00264 -0.00264 3.13795 D52 -3.14096 -0.00005 0.00000 -0.00210 -0.00210 3.14013 D53 -0.00107 0.00001 0.00000 -0.00032 -0.00032 -0.00139 D54 3.12343 0.00002 0.00000 0.00458 0.00458 3.12801 D55 -0.01650 -0.00000 0.00000 0.00466 0.00466 -0.01183 D56 0.00459 0.00006 0.00000 0.00238 0.00238 0.00697 D57 -3.13534 0.00004 0.00000 0.00246 0.00246 -3.13288 D58 3.14118 -0.00006 0.00000 -0.00029 -0.00029 3.14089 D59 0.00243 -0.00004 0.00000 -0.00030 -0.00030 0.00213 D60 -0.00201 -0.00004 0.00000 -0.00037 -0.00037 -0.00238 D61 -3.14076 -0.00002 0.00000 -0.00038 -0.00038 -3.14114 D62 3.13895 0.00005 0.00000 0.00027 0.00027 3.13922 D63 -0.00290 0.00006 0.00000 0.00092 0.00092 -0.00198 D64 -0.00095 0.00003 0.00000 0.00035 0.00035 -0.00060 D65 3.14038 0.00004 0.00000 0.00100 0.00100 3.14138 D66 0.00311 0.00002 0.00000 0.00014 0.00014 0.00326 D67 -3.13841 0.00002 0.00000 0.00006 0.00006 -3.13835 D68 -3.14140 0.00001 0.00000 0.00015 0.00015 -3.14124 D69 0.00027 0.00000 0.00000 0.00007 0.00007 0.00034 D70 -0.00125 -0.00001 0.00000 0.00011 0.00011 -0.00113 D71 3.14147 -0.00001 0.00000 -0.00012 -0.00012 3.14135 D72 3.14027 0.00000 0.00000 0.00020 0.00020 3.14047 D73 -0.00019 -0.00001 0.00000 -0.00003 -0.00003 -0.00023 D74 -0.00171 -0.00000 0.00000 -0.00013 -0.00013 -0.00184 D75 -3.14061 -0.00002 0.00000 -0.00045 -0.00045 -3.14106 D76 3.13876 0.00001 0.00000 0.00010 0.00010 3.13885 D77 -0.00014 -0.00001 0.00000 -0.00022 -0.00022 -0.00036 D78 0.00281 -0.00001 0.00000 -0.00010 -0.00010 0.00271 D79 -3.13853 -0.00002 0.00000 -0.00074 -0.00074 -3.13927 D80 -3.14147 0.00001 0.00000 0.00021 0.00021 -3.14125 D81 0.00038 -0.00000 0.00000 -0.00042 -0.00042 -0.00005 Item Value Threshold Converged? Maximum Force 0.074189 0.000450 NO RMS Force 0.008107 0.000300 NO Maximum Displacement 0.349184 0.001800 NO RMS Displacement 0.080235 0.001200 NO Predicted change in Energy=-5.266336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018333 -0.000080 -0.039651 2 7 0 0.118246 -0.008613 1.325119 3 6 0 1.799631 0.064551 2.252808 4 6 0 1.573258 0.002697 3.493625 5 7 0 -0.836125 -0.098391 3.386578 6 7 0 -0.766305 -0.150253 2.216346 7 6 0 2.166698 0.005403 4.810102 8 6 0 3.559990 -0.095515 4.955268 9 6 0 4.141776 -0.084807 6.215297 10 6 0 3.347133 0.023678 7.353725 11 6 0 1.965169 0.118419 7.221854 12 6 0 1.378173 0.107346 5.962982 13 1 0 0.304272 0.177197 5.851856 14 1 0 1.340619 0.199266 8.103798 15 1 0 3.802986 0.030664 8.336714 16 1 0 5.218492 -0.165019 6.309780 17 1 0 4.179495 -0.191051 4.071636 18 1 0 2.557639 0.127097 1.498046 19 6 0 0.613871 -1.199179 -0.767484 20 6 0 0.326877 -1.358165 -2.226684 21 6 0 0.913786 -2.438592 -2.895976 22 6 0 0.683264 -2.637087 -4.248204 23 6 0 -0.134615 -1.756055 -4.953076 24 6 0 -0.721113 -0.677760 -4.299530 25 6 0 -0.493718 -0.479410 -2.942675 26 1 0 -0.962241 0.365178 -2.454289 27 1 0 -1.357590 0.008089 -4.845180 28 1 0 -0.314702 -1.911033 -6.010244 29 1 0 1.139578 -3.477849 -4.756554 30 1 0 1.546083 -3.111543 -2.331434 31 8 0 1.335194 -1.969554 -0.173935 32 1 0 -1.086357 0.024898 -0.247889 33 1 0 0.403139 0.923742 -0.452967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.371613 0.000000 3 C 2.926523 1.921722 0.000000 4 C 3.875204 2.611438 1.262813 0.000000 5 N 3.523847 2.273433 2.873882 2.413878 0.000000 6 N 2.381498 1.263636 2.575169 2.669904 1.173460 7 C 5.319257 4.042457 2.584181 1.444053 3.324776 8 C 6.145137 5.003113 3.229206 2.468430 4.667614 9 C 7.512527 6.333123 4.605352 3.743319 5.725498 10 C 8.123358 6.838922 5.330647 4.248229 5.766524 11 C 7.528464 6.180514 4.972095 3.750557 4.754324 12 C 6.163877 4.807353 3.734281 2.479261 3.403425 13 H 5.902995 4.534367 3.898966 2.683660 2.730210 14 H 8.258465 6.891147 5.870513 4.620223 5.203746 15 H 9.206895 7.920942 6.405349 5.331790 6.785415 16 H 8.232060 7.133290 5.310399 4.609402 6.723684 17 H 5.878853 4.906158 3.006197 2.676585 5.063036 18 H 3.002718 2.449278 1.071519 2.228635 3.890377 19 C 1.538590 2.458063 3.482126 4.530118 4.535466 20 C 2.597437 3.805275 4.925340 6.010602 5.869269 21 C 3.869597 4.935111 5.793136 6.871811 6.928869 22 C 5.015772 6.187896 7.127993 8.227786 8.188005 23 C 5.219073 6.521750 7.679888 8.795271 8.531694 24 C 4.370323 5.726164 7.059625 8.152326 7.708771 25 C 2.980486 4.337074 5.705119 6.777224 6.349950 26 H 2.618177 3.948556 5.465809 6.475942 5.860591 27 H 4.988666 6.344364 7.768697 8.838867 8.248946 28 H 6.275950 7.590401 8.755076 9.876754 9.584248 29 H 5.973677 7.075695 7.881334 8.964805 9.035195 30 H 4.169037 5.003726 5.582753 6.605341 6.888372 31 O 2.393511 2.751984 3.200370 4.171024 4.570901 32 H 1.088422 1.981550 3.818898 4.590530 3.645156 33 H 1.096319 2.027816 3.163797 4.218185 4.162047 6 7 8 9 10 6 N 0.000000 7 C 3.918457 0.000000 8 C 5.120694 1.404464 0.000000 9 C 6.331283 2.425622 1.387899 0.000000 10 C 6.583562 2.804244 2.410833 1.392568 0.000000 11 C 5.708611 2.422795 2.779682 2.406673 1.391470 12 C 4.324630 1.400463 2.411838 2.781741 2.412047 13 H 3.803984 2.140887 3.387911 3.863570 3.396790 14 H 6.262857 3.401238 3.863385 3.390223 2.149311 15 H 7.640030 3.887811 3.392513 2.151400 1.083567 16 H 7.250808 3.404633 2.142467 1.083826 2.151142 17 H 5.282490 2.152970 1.083384 2.146624 3.392793 18 H 3.411961 3.337268 3.606472 4.980647 5.909566 19 C 3.450850 5.913692 6.530511 7.902352 8.655642 20 C 4.732294 7.400041 7.976699 9.351039 10.139807 21 C 5.847652 8.180864 8.610135 9.948644 10.818518 22 C 7.076440 9.551766 9.971912 11.311954 12.197567 23 C 7.374161 10.184224 10.704335 12.075312 12.913070 24 C 6.537350 9.580791 10.213625 11.600037 12.362888 25 C 5.176692 8.210871 8.885799 10.271901 11.000958 26 H 4.703072 7.917769 8.692775 10.070511 10.718417 27 H 7.088007 10.278379 10.965496 12.352562 13.074706 28 H 8.425026 11.265431 11.770802 13.139982 13.990990 29 H 7.957802 10.232738 10.564945 11.870444 12.798159 30 H 5.899040 7.816780 8.139304 9.431085 10.338070 31 O 3.666005 5.425171 5.896648 7.228517 8.042795 32 H 2.491097 6.013818 6.976809 8.313734 8.800021 33 H 3.105848 5.626133 6.344572 7.711051 8.391761 11 12 13 14 15 11 C 0.000000 12 C 1.389045 0.000000 13 H 2.153817 1.081893 0.000000 14 H 1.083708 2.143117 2.479061 0.000000 15 H 2.151322 3.394142 4.293832 2.479098 0.000000 16 H 3.390623 3.865553 4.947359 4.288251 2.480001 17 H 3.863015 3.393175 4.280438 4.946705 4.287401 18 H 5.754396 4.618136 4.902635 6.717313 6.951803 19 C 8.209238 6.898575 6.768007 9.010186 9.724679 20 C 9.702534 8.385915 8.223178 10.496291 11.207032 21 C 10.488765 9.229225 9.150870 11.319696 11.858247 22 C 11.865847 10.596374 10.491666 12.690507 13.237437 23 C 12.496066 11.176812 10.985292 13.284636 13.975536 24 C 11.857162 10.504406 10.238799 12.604065 13.440387 25 C 10.474787 9.119155 8.855038 11.218286 12.080830 26 H 10.112287 8.740393 8.404251 10.807585 11.801061 27 H 12.516637 11.149467 10.826678 13.228488 14.156072 28 H 13.579576 12.259601 12.060400 14.366614 15.051935 29 H 12.533835 11.305707 11.251465 13.377229 13.814380 30 H 10.093245 8.898695 8.906410 10.949782 11.347971 31 O 7.710655 6.478975 6.479313 8.557142 9.084163 32 H 8.069548 6.682486 6.258109 8.698924 9.879327 33 H 7.873459 6.540764 6.349637 8.638400 9.466522 16 17 18 19 20 16 H 0.000000 17 H 2.467688 0.000000 18 H 5.506201 3.058594 0.000000 19 C 8.506450 6.094840 3.266477 0.000000 20 C 9.910738 7.474868 4.588673 1.495629 0.000000 21 C 10.413721 8.016478 5.347191 2.481245 1.399907 22 C 11.753742 9.350212 6.646307 3.766671 2.418512 23 C 12.571360 10.124535 7.239577 4.288301 2.793655 24 C 12.169604 9.712325 6.708942 3.811746 2.420315 25 C 10.878240 8.433423 5.422051 2.544853 1.399367 26 H 10.737387 8.326736 5.297848 2.788665 2.164149 27 H 12.950211 10.498027 7.455179 4.687404 3.400088 28 H 13.617922 11.171412 8.293295 5.371733 3.877191 29 H 12.250557 9.898539 7.357076 4.624002 3.399087 30 H 9.840690 7.514215 5.116342 2.640473 2.138171 31 O 7.770130 5.410914 2.947175 1.210820 2.367336 32 H 9.098912 6.814259 4.041960 2.158499 2.797450 33 H 8.373038 5.997971 3.013796 2.156414 2.891191 21 22 23 24 25 21 C 0.000000 22 C 1.386024 0.000000 23 C 2.407626 1.393553 0.000000 24 C 2.782694 2.411197 1.390619 0.000000 25 C 2.412808 2.783032 2.408421 1.390003 0.000000 26 H 3.402307 3.865154 3.380612 2.133256 1.082296 27 H 3.865850 3.393880 2.149305 1.083156 2.145567 28 H 3.389124 2.151249 1.083537 2.147713 3.389922 29 H 2.143079 1.083293 2.150992 3.392866 3.866323 30 H 1.082299 2.154896 3.396337 3.864826 3.385636 31 O 2.794117 4.179747 5.004609 4.787239 3.637495 32 H 4.133004 5.120571 5.120195 4.128308 2.804892 33 H 4.187403 5.211699 5.265119 4.315646 2.995302 26 27 28 29 30 26 H 0.000000 27 H 2.449525 0.000000 28 H 4.271447 2.475483 0.000000 29 H 4.948427 4.288994 2.478222 0.000000 30 H 4.288867 4.947964 4.293878 2.486089 0.000000 31 O 3.991140 5.743055 6.065318 4.828418 2.450186 32 H 2.235933 4.605316 6.127644 6.127976 4.594363 33 H 2.486272 4.819764 6.279695 6.199775 4.595486 31 32 33 31 O 0.000000 32 H 3.138028 0.000000 33 H 3.052498 1.751735 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445301 0.984516 0.508649 2 7 0 0.108122 1.085597 0.220449 3 6 0 -1.207151 -0.241476 0.669838 4 6 0 -2.327456 0.143565 0.232393 5 7 0 -1.611756 2.250324 -0.703634 6 7 0 -0.502244 1.971640 -0.442241 7 6 0 -3.733529 -0.169469 0.131121 8 6 0 -4.201968 -1.438514 0.508759 9 6 0 -5.552447 -1.747231 0.424124 10 6 0 -6.460703 -0.799409 -0.040579 11 6 0 -6.006813 0.459163 -0.422899 12 6 0 -4.656091 0.772608 -0.340756 13 1 0 -4.294518 1.747654 -0.639154 14 1 0 -6.707724 1.200181 -0.789015 15 1 0 -7.514532 -1.042587 -0.107120 16 1 0 -5.897181 -2.731780 0.718233 17 1 0 -3.495885 -2.181235 0.860232 18 1 0 -0.683436 -1.023123 1.182578 19 6 0 2.172617 -0.191130 -0.166723 20 6 0 3.663677 -0.240668 -0.060920 21 6 0 4.327626 -1.317736 -0.659948 22 6 0 5.708627 -1.416235 -0.595168 23 6 0 6.446901 -0.441282 0.072969 24 6 0 5.798237 0.631928 0.674031 25 6 0 4.413611 0.733950 0.606873 26 1 0 3.930280 1.578857 1.080041 27 1 0 6.369971 1.391213 1.193486 28 1 0 7.526497 -0.518326 0.123847 29 1 0 6.213469 -2.251942 -1.064478 30 1 0 3.736842 -2.064888 -1.173864 31 8 0 1.547328 -1.052971 -0.743204 32 1 0 1.905297 1.919911 0.195438 33 1 0 1.590800 0.911437 1.592809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2114504 0.1120949 0.1055387 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1295.2598088123 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.41D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 6.21D-07 NBFU= 616 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000912 0.000256 0.000762 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.068105131 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0041 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 -0.019958675 -0.001980370 -0.037021379 2 7 0.040768030 -0.003084018 0.066681207 3 6 -0.020702611 -0.000083193 0.013852414 4 6 -0.003035854 0.003538525 -0.013067743 5 7 0.027537817 -0.007562329 -0.012610534 6 7 -0.013974319 0.010677472 -0.003164474 7 6 -0.005888182 -0.000706526 0.000278666 8 6 0.001032811 -0.000545610 0.000462402 9 6 -0.000220821 -0.000275718 -0.000493261 10 6 -0.000412541 0.000037504 0.000128560 11 6 0.000063382 0.000319871 0.000380089 12 6 0.000274650 0.000187770 0.000264144 13 1 -0.000067677 -0.000165797 0.000123498 14 1 0.000021755 -0.000004953 0.000022299 15 1 -0.000020669 -0.000004889 0.000000971 16 1 -0.000012633 0.000043081 -0.000031491 17 1 -0.000126326 0.000352431 0.000271525 18 1 -0.005256975 -0.000982388 -0.004865245 19 6 0.001577591 -0.001363503 -0.001383185 20 6 0.000708414 0.000336122 -0.000239244 21 6 -0.000050407 0.000015065 -0.000071604 22 6 -0.000022574 -0.000021726 -0.000003392 23 6 0.000003789 -0.000000181 -0.000038057 24 6 -0.000023570 -0.000077481 0.000017736 25 6 -0.000017840 0.000035536 -0.000046593 26 1 0.000094435 -0.000009692 0.000008884 27 1 0.000007983 0.000013938 -0.000009614 28 1 0.000005232 -0.000000704 -0.000008298 29 1 -0.000003022 -0.000009870 -0.000008949 30 1 0.000027470 0.000021824 0.000000922 31 8 -0.001123099 0.000123859 0.000148516 32 1 -0.002324018 0.000834984 -0.007630553 33 1 0.001118456 0.000340966 -0.001948221 ------------------------------------------------------------------- Cartesian Forces: Max 0.066681207 RMS 0.010133317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049971087 RMS 0.005091455 Search for a saddle point. Step number 5 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07178 -0.00366 0.00027 0.00152 0.00336 Eigenvalues --- 0.00350 0.00601 0.00745 0.01202 0.01453 Eigenvalues --- 0.01583 0.01683 0.01700 0.01751 0.01774 Eigenvalues --- 0.02168 0.02181 0.02285 0.02343 0.02439 Eigenvalues --- 0.02484 0.02500 0.02626 0.02695 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03158 0.03337 Eigenvalues --- 0.04506 0.05085 0.05336 0.09835 0.10763 Eigenvalues --- 0.10932 0.10977 0.11396 0.11521 0.11757 Eigenvalues --- 0.11869 0.12123 0.12391 0.12433 0.12741 Eigenvalues --- 0.12791 0.14573 0.17359 0.17958 0.18578 Eigenvalues --- 0.19181 0.19300 0.19398 0.19596 0.19668 Eigenvalues --- 0.20219 0.21013 0.21269 0.23501 0.26768 Eigenvalues --- 0.28388 0.29071 0.29683 0.31668 0.32049 Eigenvalues --- 0.32300 0.33290 0.34252 0.35325 0.35436 Eigenvalues --- 0.35566 0.35587 0.35618 0.35741 0.35812 Eigenvalues --- 0.36125 0.36435 0.36893 0.37027 0.38164 Eigenvalues --- 0.40933 0.41216 0.41842 0.41920 0.45504 Eigenvalues --- 0.45511 0.45816 0.45969 0.46574 0.50445 Eigenvalues --- 0.50462 0.81764 0.82257 Eigenvectors required to have negative eigenvalues: R5 R9 A17 R6 A8 1 -0.72500 -0.57532 -0.23077 0.12715 -0.10516 A15 A9 A12 A16 A14 1 0.09526 0.09276 -0.08816 0.08723 -0.08654 RFO step: Lambda0=5.821628408D-03 Lambda=-1.36337037D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.12387200 RMS(Int)= 0.00893992 Iteration 2 RMS(Cart)= 0.03151771 RMS(Int)= 0.00061577 Iteration 3 RMS(Cart)= 0.00057523 RMS(Int)= 0.00054624 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00054624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59197 0.04997 0.00000 0.05521 0.05521 2.64719 R2 2.90751 0.00199 0.00000 0.00294 0.00294 2.91046 R3 2.05682 0.00376 0.00000 0.00149 0.00149 2.05831 R4 2.07174 0.00145 0.00000 -0.00018 -0.00018 2.07156 R5 3.63153 -0.01693 0.00000 0.16438 0.16432 3.79585 R6 2.38793 -0.00849 0.00000 -0.03503 -0.03508 2.35284 R7 2.38637 -0.01406 0.00000 -0.04336 -0.04330 2.34307 R8 2.02488 -0.00035 0.00000 -0.00367 -0.00367 2.02121 R9 4.56157 -0.01687 0.00000 0.04225 0.04235 4.60392 R10 2.72887 -0.00092 0.00000 -0.00465 -0.00465 2.72421 R11 2.21752 -0.01251 0.00000 -0.01158 -0.01170 2.20582 R12 2.65405 0.00068 0.00000 0.00084 0.00084 2.65490 R13 2.64649 0.00058 0.00000 0.00016 0.00016 2.64665 R14 2.62275 -0.00034 0.00000 -0.00045 -0.00045 2.62230 R15 2.04730 -0.00032 0.00000 -0.00030 -0.00030 2.04700 R16 2.63157 0.00028 0.00000 0.00003 0.00003 2.63161 R17 2.04813 -0.00002 0.00000 -0.00004 -0.00004 2.04809 R18 2.62950 -0.00038 0.00000 -0.00024 -0.00024 2.62926 R19 2.04765 -0.00001 0.00000 0.00005 0.00005 2.04770 R20 2.62491 0.00010 0.00000 0.00026 0.00026 2.62518 R21 2.04791 0.00001 0.00000 0.00001 0.00001 2.04792 R22 2.04448 0.00004 0.00000 -0.00073 -0.00073 2.04375 R23 2.82633 0.00022 0.00000 0.00107 0.00107 2.82740 R24 2.28812 -0.00068 0.00000 -0.00121 -0.00121 2.28691 R25 2.64544 0.00004 0.00000 -0.00024 -0.00024 2.64520 R26 2.64442 -0.00001 0.00000 -0.00009 -0.00009 2.64433 R27 2.61921 0.00003 0.00000 0.00016 0.00016 2.61936 R28 2.04525 0.00000 0.00000 0.00003 0.00003 2.04528 R29 2.63343 -0.00002 0.00000 -0.00004 -0.00004 2.63339 R30 2.04713 0.00001 0.00000 0.00003 0.00003 2.04715 R31 2.62789 0.00000 0.00000 0.00002 0.00002 2.62791 R32 2.04759 0.00001 0.00000 0.00001 0.00001 2.04759 R33 2.62672 0.00004 0.00000 0.00008 0.00008 2.62680 R34 2.04687 0.00001 0.00000 0.00004 0.00004 2.04691 R35 2.04524 -0.00004 0.00000 0.00014 0.00014 2.04538 A1 2.00968 -0.00296 0.00000 -0.01834 -0.01862 1.99105 A2 1.86316 0.00771 0.00000 0.04516 0.04527 1.90844 A3 1.91993 0.00018 0.00000 -0.01816 -0.01853 1.90140 A4 1.90771 -0.00291 0.00000 0.00230 0.00234 1.91006 A5 1.89696 -0.00034 0.00000 -0.00762 -0.00813 1.88883 A6 1.86061 -0.00156 0.00000 -0.00133 -0.00118 1.85943 A7 2.17392 0.00921 0.00000 0.05713 0.05723 2.23114 A8 2.25591 -0.01349 0.00000 -0.03361 -0.03360 2.22232 A9 1.85069 0.00430 0.00000 -0.02495 -0.02528 1.82542 A10 1.89191 0.00416 0.00000 -0.01106 -0.01130 1.88061 A11 1.85577 -0.00932 0.00000 -0.11511 -0.11519 1.74058 A12 2.53533 0.00517 0.00000 0.12679 0.12659 2.66192 A13 1.70864 -0.00529 0.00000 0.00725 0.00714 1.71577 A14 2.53574 0.01062 0.00000 0.07989 0.07974 2.61548 A15 2.03834 -0.00531 0.00000 -0.08625 -0.08642 1.95192 A16 1.55748 0.00803 0.00000 0.01269 0.01257 1.57005 A17 2.40393 -0.01080 0.00000 0.02268 0.02254 2.42647 A18 2.09645 0.00071 0.00000 -0.01154 -0.01154 2.08491 A19 2.11675 -0.00020 0.00000 0.01117 0.01118 2.12793 A20 2.06998 -0.00050 0.00000 0.00037 0.00035 2.07033 A21 2.10497 -0.00003 0.00000 0.00031 0.00030 2.10527 A22 2.08209 0.00006 0.00000 -0.00490 -0.00489 2.07720 A23 2.09608 -0.00003 0.00000 0.00458 0.00458 2.10066 A24 2.09854 0.00026 0.00000 -0.00058 -0.00058 2.09796 A25 2.08864 -0.00016 0.00000 0.00036 0.00036 2.08900 A26 2.09600 -0.00010 0.00000 0.00022 0.00022 2.09622 A27 2.08813 0.00006 0.00000 0.00022 0.00021 2.08834 A28 2.09678 -0.00001 0.00000 0.00006 0.00006 2.09683 A29 2.09828 -0.00005 0.00000 -0.00029 -0.00029 2.09799 A30 2.10024 -0.00017 0.00000 0.00084 0.00082 2.10106 A31 2.09477 0.00006 0.00000 -0.00011 -0.00011 2.09466 A32 2.08818 0.00012 0.00000 -0.00074 -0.00075 2.08743 A33 2.10448 0.00038 0.00000 -0.00123 -0.00124 2.10324 A34 2.07035 -0.00007 0.00000 0.00286 0.00286 2.07321 A35 2.10836 -0.00031 0.00000 -0.00163 -0.00162 2.10673 A36 2.05503 0.00056 0.00000 -0.00011 -0.00011 2.05492 A37 2.10453 -0.00066 0.00000 -0.00039 -0.00039 2.10413 A38 2.12345 0.00009 0.00000 0.00055 0.00054 2.12399 A39 2.05787 0.00005 0.00000 0.00033 0.00033 2.05821 A40 2.14714 0.00003 0.00000 -0.00017 -0.00017 2.14697 A41 2.07817 -0.00008 0.00000 -0.00016 -0.00016 2.07801 A42 2.10278 0.00006 0.00000 0.00008 0.00008 2.10286 A43 2.06625 -0.00004 0.00000 -0.00026 -0.00026 2.06599 A44 2.11416 -0.00002 0.00000 0.00018 0.00018 2.11433 A45 2.09503 -0.00000 0.00000 0.00008 0.00008 2.09510 A46 2.09314 0.00001 0.00000 -0.00004 -0.00004 2.09310 A47 2.09502 -0.00000 0.00000 -0.00003 -0.00003 2.09499 A48 2.09444 -0.00004 0.00000 -0.00014 -0.00014 2.09430 A49 2.09511 0.00001 0.00000 0.00009 0.00009 2.09520 A50 2.09363 0.00002 0.00000 0.00005 0.00005 2.09369 A51 2.09487 0.00003 0.00000 -0.00004 -0.00004 2.09483 A52 2.09678 -0.00002 0.00000 -0.00003 -0.00003 2.09675 A53 2.09153 -0.00001 0.00000 0.00007 0.00007 2.09160 A54 2.10108 0.00003 0.00000 0.00019 0.00019 2.10126 A55 2.10949 -0.00006 0.00000 -0.00020 -0.00020 2.10929 A56 2.07262 0.00004 0.00000 0.00001 0.00001 2.07263 D1 1.09346 0.00000 0.00000 0.00732 0.00714 1.10060 D2 -1.95854 -0.00063 0.00000 0.03229 0.03278 -1.92576 D3 -3.06896 0.00005 0.00000 0.03171 0.03143 -3.03753 D4 0.16223 -0.00057 0.00000 0.05668 0.05707 0.21929 D5 -1.05680 0.00251 0.00000 0.04558 0.04503 -1.01177 D6 2.17438 0.00188 0.00000 0.07055 0.07067 2.24506 D7 2.98541 0.00329 0.00000 0.06014 0.06005 3.04546 D8 -0.17650 0.00327 0.00000 0.06271 0.06261 -0.11389 D9 0.88896 -0.00252 0.00000 0.01232 0.01233 0.90129 D10 -2.27295 -0.00254 0.00000 0.01488 0.01489 -2.25806 D11 -1.13535 0.00112 0.00000 0.01687 0.01696 -1.11839 D12 1.98592 0.00110 0.00000 0.01944 0.01952 2.00545 D13 -3.11102 0.00006 0.00000 0.02944 0.03138 -3.07965 D14 0.01592 0.00019 0.00000 0.05730 0.05415 0.07007 D15 -0.04158 -0.00033 0.00000 0.00788 0.00892 -0.03267 D16 3.08536 -0.00019 0.00000 0.03574 0.03169 3.11705 D17 -3.03437 -0.00300 0.00000 -0.06481 -0.06480 -3.09917 D18 0.18397 -0.00393 0.00000 -0.04701 -0.04757 0.13640 D19 -0.02098 0.00088 0.00000 0.00953 0.00830 -0.01268 D20 -3.12395 0.00008 0.00000 -0.02402 -0.02527 3.13396 D21 -3.13790 0.00090 0.00000 -0.03206 -0.03373 3.11155 D22 0.04231 0.00010 0.00000 -0.06561 -0.06730 -0.02499 D23 0.08851 -0.00138 0.00000 -0.02799 -0.02674 0.06177 D24 -3.07772 -0.00042 0.00000 -0.00268 -0.00484 -3.08255 D25 -0.17309 0.00033 0.00000 -0.21783 -0.21867 -0.39176 D26 2.96862 0.00033 0.00000 -0.22268 -0.22351 2.74511 D27 3.01135 -0.00065 0.00000 -0.25698 -0.25614 2.75521 D28 -0.13012 -0.00065 0.00000 -0.26182 -0.26099 -0.39110 D29 -0.17468 0.00404 0.00000 0.04385 0.04449 -0.13019 D30 3.13394 0.00003 0.00000 -0.01271 -0.01268 3.12126 D31 -0.01702 0.00014 0.00000 -0.01414 -0.01412 -0.03113 D32 -0.00777 0.00003 0.00000 -0.00799 -0.00800 -0.01577 D33 3.12446 0.00015 0.00000 -0.00942 -0.00943 3.11503 D34 -3.13328 0.00007 0.00000 0.01752 0.01754 -3.11574 D35 0.00823 0.00008 0.00000 0.01964 0.01966 0.02789 D36 0.00843 0.00007 0.00000 0.01274 0.01274 0.02117 D37 -3.13324 0.00007 0.00000 0.01486 0.01486 -3.11838 D38 0.00239 -0.00008 0.00000 -0.00034 -0.00033 0.00205 D39 3.14007 0.00003 0.00000 0.00012 0.00012 3.14019 D40 -3.12976 -0.00020 0.00000 0.00116 0.00117 -3.12860 D41 0.00792 -0.00009 0.00000 0.00162 0.00162 0.00954 D42 0.00248 0.00004 0.00000 0.00407 0.00407 0.00655 D43 3.14030 0.00005 0.00000 0.00036 0.00035 3.14065 D44 -3.13519 -0.00007 0.00000 0.00361 0.00361 -3.13157 D45 0.00263 -0.00006 0.00000 -0.00011 -0.00010 0.00253 D46 -0.00182 0.00006 0.00000 0.00068 0.00068 -0.00113 D47 3.13751 -0.00003 0.00000 -0.00558 -0.00558 3.13193 D48 -3.13963 0.00005 0.00000 0.00440 0.00440 -3.13523 D49 -0.00031 -0.00004 0.00000 -0.00187 -0.00186 -0.00217 D50 -0.00373 -0.00011 0.00000 -0.00922 -0.00921 -0.01294 D51 3.13795 -0.00012 0.00000 -0.01139 -0.01138 3.12657 D52 3.14013 -0.00003 0.00000 -0.00298 -0.00298 3.13715 D53 -0.00139 -0.00004 0.00000 -0.00515 -0.00514 -0.00653 D54 3.12801 0.00005 0.00000 0.00862 0.00862 3.13663 D55 -0.01183 0.00004 0.00000 0.00814 0.00814 -0.00369 D56 0.00697 0.00008 0.00000 0.00604 0.00604 0.01300 D57 -3.13288 0.00007 0.00000 0.00556 0.00556 -3.12731 D58 3.14089 -0.00004 0.00000 -0.00072 -0.00072 3.14017 D59 0.00213 -0.00003 0.00000 -0.00097 -0.00097 0.00116 D60 -0.00238 -0.00003 0.00000 -0.00026 -0.00026 -0.00264 D61 -3.14114 -0.00002 0.00000 -0.00051 -0.00051 3.14153 D62 3.13922 0.00004 0.00000 0.00090 0.00090 3.14012 D63 -0.00198 0.00005 0.00000 0.00189 0.00189 -0.00010 D64 -0.00060 0.00002 0.00000 0.00042 0.00042 -0.00018 D65 3.14138 0.00004 0.00000 0.00140 0.00140 -3.14040 D66 0.00326 0.00001 0.00000 -0.00007 -0.00007 0.00319 D67 -3.13835 0.00001 0.00000 -0.00012 -0.00012 -3.13847 D68 -3.14124 0.00001 0.00000 0.00019 0.00019 -3.14105 D69 0.00034 0.00000 0.00000 0.00014 0.00014 0.00047 D70 -0.00113 -0.00000 0.00000 0.00024 0.00024 -0.00089 D71 3.14135 -0.00001 0.00000 -0.00011 -0.00011 3.14124 D72 3.14047 0.00000 0.00000 0.00029 0.00029 3.14076 D73 -0.00023 -0.00000 0.00000 -0.00006 -0.00006 -0.00029 D74 -0.00184 -0.00000 0.00000 -0.00008 -0.00008 -0.00192 D75 -3.14106 -0.00002 0.00000 -0.00072 -0.00072 3.14141 D76 3.13885 0.00001 0.00000 0.00028 0.00028 3.13913 D77 -0.00036 -0.00001 0.00000 -0.00036 -0.00036 -0.00072 D78 0.00271 -0.00001 0.00000 -0.00026 -0.00026 0.00245 D79 -3.13927 -0.00002 0.00000 -0.00122 -0.00122 -3.14049 D80 -3.14125 0.00001 0.00000 0.00038 0.00038 -3.14087 D81 -0.00005 -0.00001 0.00000 -0.00058 -0.00058 -0.00063 Item Value Threshold Converged? Maximum Force 0.049971 0.000450 NO RMS Force 0.005091 0.000300 NO Maximum Displacement 0.521654 0.001800 NO RMS Displacement 0.140392 0.001200 NO Predicted change in Energy=-4.767859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075010 -0.052085 -0.052838 2 7 0 0.170937 -0.048009 1.326228 3 6 0 1.931585 0.191193 2.263073 4 6 0 1.733322 0.059252 3.479884 5 7 0 -0.670208 -0.331722 3.404516 6 7 0 -0.637182 -0.304451 2.238031 7 6 0 2.238246 0.036345 4.829963 8 6 0 3.600366 -0.224979 5.053821 9 6 0 4.116985 -0.229064 6.341721 10 6 0 3.286567 0.024510 7.430482 11 6 0 1.933959 0.274396 7.221079 12 6 0 1.410245 0.273344 5.934397 13 1 0 0.357080 0.453245 5.766651 14 1 0 1.280655 0.463556 8.064791 15 1 0 3.690912 0.020200 8.435800 16 1 0 5.169863 -0.433805 6.497143 17 1 0 4.241544 -0.433753 4.206073 18 1 0 2.561286 0.379096 1.419175 19 6 0 0.618750 -1.198922 -0.811468 20 6 0 0.311748 -1.356817 -2.267292 21 6 0 0.944774 -2.394121 -2.962033 22 6 0 0.697758 -2.589721 -4.311854 23 6 0 -0.183264 -1.748671 -4.988877 24 6 0 -0.816002 -0.713058 -4.309907 25 6 0 -0.571766 -0.517836 -2.955485 26 1 0 -1.076112 0.293815 -2.447174 27 1 0 -1.501105 -0.057858 -4.833947 28 1 0 -0.376173 -1.901294 -6.044126 29 1 0 1.190421 -3.397142 -4.839972 30 1 0 1.625968 -3.036259 -2.418854 31 8 0 1.398318 -1.929555 -0.243147 32 1 0 -1.149061 -0.099382 -0.227657 33 1 0 0.268865 0.897822 -0.478436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.400832 0.000000 3 C 3.073931 2.008676 0.000000 4 C 3.970213 2.662854 1.239897 0.000000 5 N 3.519340 2.259934 2.888885 2.436287 0.000000 6 N 2.372300 1.245072 2.616267 2.700698 1.167271 7 C 5.403769 4.069035 2.589776 1.441591 3.259828 8 C 6.294144 5.068259 3.278155 2.458438 4.579236 9 C 7.648171 6.384297 4.646284 3.735650 5.617377 10 C 8.204033 6.853783 5.344705 4.245115 5.656092 11 C 7.553305 6.161288 4.958704 3.752743 4.659959 12 C 6.177287 4.782717 3.709064 2.484924 3.330869 13 H 5.857347 4.472501 3.850038 2.697883 2.692800 14 H 8.246188 6.848460 5.844469 4.624904 5.114342 15 H 9.286785 7.933530 6.420827 5.328676 6.667611 16 H 8.399801 7.202532 5.366974 4.599649 6.609175 17 H 6.075906 5.001215 3.082486 2.657364 4.977772 18 H 3.050049 2.429986 1.069578 2.243736 3.858679 19 C 1.540149 2.468781 3.620602 4.608793 4.493102 20 C 2.599176 3.827034 5.054149 6.087377 5.846748 21 C 3.871499 4.948963 5.912645 6.938237 6.884373 22 C 5.017568 6.206916 7.244687 8.294615 8.155505 23 C 5.220594 6.549676 7.799131 8.869149 8.526072 24 C 4.371337 5.760412 7.181293 8.232640 7.725218 25 C 2.981451 4.370973 5.831195 6.860061 6.363485 26 H 2.618147 3.988801 5.589562 6.563380 5.899011 27 H 4.989267 6.383069 7.887527 8.921605 8.284786 28 H 6.277404 7.619456 8.872080 9.949899 9.582633 29 H 5.975565 7.090702 7.992417 9.025597 8.990568 30 H 4.170929 5.007233 5.694760 6.662494 6.818986 31 O 2.394120 2.740368 3.326122 4.234211 4.487462 32 H 1.089213 2.039507 3.972222 4.698846 3.670962 33 H 1.096224 2.039853 3.283266 4.303038 4.179828 6 7 8 9 10 6 N 0.000000 7 C 3.886173 0.000000 8 C 5.088398 1.404910 0.000000 9 C 6.280769 2.426007 1.387659 0.000000 10 C 6.516561 2.803893 2.410235 1.392585 0.000000 11 C 5.637074 2.422126 2.779082 2.406729 1.391345 12 C 4.264848 1.400546 2.412544 2.782942 2.412628 13 H 3.743503 2.142423 3.389250 3.864341 3.396181 14 H 6.182157 3.400530 3.862781 3.390200 2.149138 15 H 7.566382 3.887488 3.392064 2.151474 1.083595 16 H 7.202676 3.405130 2.142454 1.083803 2.151274 17 H 5.262307 2.150217 1.083224 2.149048 3.393936 18 H 3.371641 3.443154 3.828217 5.198222 6.065277 19 C 3.417146 5.997866 6.651331 8.021620 8.748930 20 C 4.722910 7.484873 8.105230 9.479808 10.237404 21 C 5.823226 8.264105 8.718443 10.065297 10.924199 22 C 7.064384 9.635463 10.086278 11.435142 12.305227 23 C 7.383766 10.269353 10.839431 12.214081 13.016312 24 C 6.563111 9.665778 10.364455 11.748437 12.458403 25 C 5.198309 8.295570 9.035565 10.416612 11.092754 26 H 4.743598 8.000499 8.854576 10.221855 10.801555 27 H 7.128818 10.362566 11.127483 12.509508 13.166048 28 H 8.438729 11.350570 11.907448 13.281341 14.095725 29 H 7.937443 10.314766 10.665720 11.984646 12.909902 30 H 5.854160 7.896906 8.224500 9.530644 10.446785 31 O 3.597286 5.505151 5.984351 7.324159 8.140543 32 H 2.526596 6.088661 7.104001 8.420497 8.850832 33 H 3.105733 5.727103 6.554803 7.911538 8.510005 11 12 13 14 15 11 C 0.000000 12 C 1.389183 0.000000 13 H 2.152649 1.081508 0.000000 14 H 1.083714 2.142791 2.476801 0.000000 15 H 2.151057 3.394487 4.292589 2.478619 0.000000 16 H 3.390680 3.866713 4.948066 4.288207 2.480284 17 H 3.862213 3.391658 4.279163 4.945881 4.289506 18 H 5.836660 4.660827 4.874892 6.768409 7.116031 19 C 8.271775 6.949872 6.787472 9.054829 9.820204 20 C 9.763279 8.433969 8.235449 10.535866 11.308011 21 C 10.573326 9.299381 9.200152 11.396050 11.969996 22 C 11.947381 10.662572 10.533374 12.761019 13.351904 23 C 12.556212 11.222554 10.991896 13.320482 14.084036 24 C 11.895419 10.529716 10.211435 12.606091 13.538943 25 C 10.510412 9.142447 8.825044 11.217891 12.174616 26 H 10.126007 8.742604 8.339447 10.774255 11.884381 27 H 12.539287 11.159879 10.774357 13.205586 14.249538 28 H 13.639502 12.304688 12.065486 14.401359 15.162506 29 H 12.629410 11.384543 11.314609 13.470190 13.934733 30 H 10.197235 8.987592 8.988281 11.057791 11.464268 31 O 7.801217 6.558579 6.548250 8.646540 9.185949 32 H 8.070216 6.682804 6.205286 8.659394 9.924471 33 H 7.902135 6.543482 6.261513 8.613887 9.588756 16 17 18 19 20 16 H 0.000000 17 H 2.471999 0.000000 18 H 5.766389 3.354220 0.000000 19 C 8.643716 6.235851 3.352515 0.000000 20 C 10.063228 7.628879 4.654445 1.496197 0.000000 21 C 10.543728 8.129789 5.431281 2.481878 1.399781 22 C 11.894625 9.474265 6.717984 3.767395 2.418531 23 C 12.740231 10.288587 7.288558 4.289078 2.793852 24 C 12.357220 9.908516 6.739529 3.812303 2.420438 25 C 11.060088 8.629191 5.455103 2.545195 1.399320 26 H 10.933547 8.548246 5.309105 2.788612 2.164047 27 H 13.154343 10.716402 7.469638 4.687873 3.400213 28 H 13.791137 11.337705 8.338447 5.372514 3.877391 29 H 12.375277 9.996096 7.437483 4.624697 3.399070 30 H 9.941174 7.583134 5.222062 2.640830 2.137912 31 O 7.867231 5.487888 3.073382 1.210182 2.367663 32 H 9.233827 6.987731 4.087502 2.162170 2.806282 33 H 8.628541 6.284894 3.020795 2.151665 2.878409 21 22 23 24 25 21 C 0.000000 22 C 1.386108 0.000000 23 C 2.407732 1.393529 0.000000 24 C 2.782637 2.411086 1.390630 0.000000 25 C 2.412547 2.782829 2.408437 1.390044 0.000000 26 H 3.402067 3.865027 3.380707 2.133360 1.082369 27 H 3.865814 3.393805 2.149316 1.083177 2.145663 28 H 3.389260 2.151285 1.083540 2.147759 3.389973 29 H 2.143140 1.083307 2.150963 3.392788 3.866135 30 H 1.082316 2.155092 3.396501 3.864785 3.385330 31 O 2.795328 4.181027 5.005604 4.787652 3.637439 32 H 4.138452 5.127690 5.130510 4.141533 2.819472 33 H 4.178755 5.200192 5.249040 4.295583 2.974310 26 27 28 29 30 26 H 0.000000 27 H 2.449690 0.000000 28 H 4.271590 2.475532 0.000000 29 H 4.948315 4.288959 2.478259 0.000000 30 H 4.288523 4.947942 4.294102 2.486312 0.000000 31 O 3.990478 5.743288 6.066381 4.829889 2.451595 32 H 2.255257 4.619911 6.138042 6.133666 4.596453 33 H 2.459617 4.797561 6.263228 6.190232 4.591725 31 32 33 31 O 0.000000 32 H 3.136704 0.000000 33 H 3.053701 1.751519 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485621 1.031334 0.440902 2 7 0 0.105810 1.045198 0.199535 3 6 0 -1.268396 -0.277925 0.828570 4 6 0 -2.360481 0.051334 0.342480 5 7 0 -1.624222 2.034391 -0.866199 6 7 0 -0.522402 1.819027 -0.546617 7 6 0 -3.773383 -0.182994 0.178211 8 6 0 -4.288290 -1.473678 0.385042 9 6 0 -5.647665 -1.721293 0.257042 10 6 0 -6.518961 -0.689079 -0.081587 11 6 0 -6.018465 0.590838 -0.298746 12 6 0 -4.657671 0.842922 -0.178245 13 1 0 -4.261195 1.832700 -0.359373 14 1 0 -6.690054 1.396508 -0.571326 15 1 0 -7.580167 -0.883791 -0.182118 16 1 0 -6.028417 -2.723050 0.418721 17 1 0 -3.606739 -2.277174 0.636550 18 1 0 -0.649576 -0.908300 1.431635 19 6 0 2.215300 -0.187799 -0.153521 20 6 0 3.707779 -0.222749 -0.054073 21 6 0 4.374564 -1.331848 -0.587632 22 6 0 5.756609 -1.418119 -0.525959 23 6 0 6.493178 -0.398385 0.073651 24 6 0 5.841650 0.707102 0.609622 25 6 0 4.455968 0.796489 0.545480 26 1 0 3.970219 1.666454 0.968246 27 1 0 6.411920 1.500963 1.076364 28 1 0 7.573523 -0.465890 0.122200 29 1 0 6.263551 -2.279220 -0.944371 30 1 0 3.784954 -2.113631 -1.048698 31 8 0 1.590798 -1.089749 -0.664427 32 1 0 1.929568 1.945761 0.049598 33 1 0 1.657590 1.039454 1.523523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2683078 0.1101180 0.1039967 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1291.9330521518 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.03D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.81D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999955 0.009465 0.000341 0.000599 Ang= 1.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.073181291 A.U. after 16 cycles NFock= 16 Conv=0.93D-08 -V/T= 2.0040 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 -0.011572896 -0.002557435 -0.020165159 2 7 0.024226930 0.001760777 0.022138889 3 6 -0.006607124 -0.000076231 0.001732725 4 6 -0.000383912 0.001957949 0.000642531 5 7 0.012878731 -0.003217596 -0.010735755 6 7 -0.009010193 0.004455144 0.012349017 7 6 -0.004541702 -0.001742869 0.000654105 8 6 0.000249006 -0.000528069 -0.000099946 9 6 -0.000394350 -0.000242724 -0.000142727 10 6 -0.000026308 0.000029023 0.000151696 11 6 -0.000163643 0.000133344 0.000038623 12 6 0.000436295 0.000462439 0.000024894 13 1 -0.000255318 -0.000068413 0.000159505 14 1 0.000021404 0.000021538 0.000008033 15 1 -0.000022284 0.000037190 -0.000020346 16 1 -0.000027107 0.000017281 -0.000057528 17 1 0.000147698 0.000494257 0.000345736 18 1 -0.003631920 -0.001140323 -0.001406366 19 6 0.000151308 -0.000279143 -0.000918530 20 6 0.000559108 0.000287682 -0.000158062 21 6 -0.000061493 -0.000025191 -0.000022732 22 6 -0.000004873 -0.000021568 -0.000014550 23 6 0.000013671 -0.000006345 -0.000010842 24 6 -0.000006052 -0.000048430 0.000030056 25 6 0.000001417 0.000063373 -0.000019261 26 1 0.000063111 -0.000017613 0.000014345 27 1 0.000004097 0.000007082 -0.000002050 28 1 0.000002807 -0.000003041 -0.000004395 29 1 0.000000347 -0.000002702 -0.000005551 30 1 0.000017550 0.000004027 -0.000011103 31 8 -0.000549859 -0.000226799 0.000225105 32 1 -0.001986933 0.000348897 -0.003330996 33 1 0.000472486 0.000124488 -0.001389362 ------------------------------------------------------------------- Cartesian Forces: Max 0.024226930 RMS 0.004803799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027654076 RMS 0.002803717 Search for a saddle point. Step number 6 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07233 -0.00100 0.00021 0.00154 0.00335 Eigenvalues --- 0.00342 0.00609 0.00802 0.01179 0.01453 Eigenvalues --- 0.01582 0.01682 0.01700 0.01751 0.01774 Eigenvalues --- 0.02168 0.02174 0.02284 0.02343 0.02407 Eigenvalues --- 0.02458 0.02500 0.02625 0.02695 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03103 0.03336 Eigenvalues --- 0.04502 0.04988 0.05323 0.09837 0.10654 Eigenvalues --- 0.10931 0.10948 0.11395 0.11510 0.11727 Eigenvalues --- 0.11868 0.12110 0.12387 0.12433 0.12741 Eigenvalues --- 0.12788 0.14497 0.17351 0.17949 0.18578 Eigenvalues --- 0.19178 0.19297 0.19398 0.19596 0.19668 Eigenvalues --- 0.20218 0.20988 0.21269 0.23477 0.26752 Eigenvalues --- 0.28386 0.29068 0.29631 0.31694 0.32045 Eigenvalues --- 0.32325 0.33282 0.34244 0.35325 0.35436 Eigenvalues --- 0.35566 0.35587 0.35618 0.35741 0.35812 Eigenvalues --- 0.36122 0.36434 0.36887 0.37005 0.38162 Eigenvalues --- 0.40932 0.41216 0.41842 0.41916 0.45504 Eigenvalues --- 0.45512 0.45823 0.45969 0.46672 0.50445 Eigenvalues --- 0.50462 0.81561 0.82203 Eigenvectors required to have negative eigenvalues: R5 R9 A17 R6 A15 1 0.73027 0.56692 0.23291 -0.11560 -0.10570 A9 A8 A14 A12 A16 1 -0.10047 0.09784 0.09769 0.09121 -0.08149 RFO step: Lambda0=5.987967529D-04 Lambda=-8.48310264D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.14885697 RMS(Int)= 0.00917064 Iteration 2 RMS(Cart)= 0.03558763 RMS(Int)= 0.00077841 Iteration 3 RMS(Cart)= 0.00066339 RMS(Int)= 0.00071213 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00071213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64719 0.02765 0.00000 0.03167 0.03167 2.67886 R2 2.91046 0.00073 0.00000 0.00051 0.00051 2.91096 R3 2.05831 0.00248 0.00000 0.00362 0.00362 2.06193 R4 2.07156 0.00080 0.00000 0.00033 0.00033 2.07189 R5 3.79585 -0.00454 0.00000 0.14948 0.14962 3.94547 R6 2.35284 0.00430 0.00000 0.02521 0.02551 2.37836 R7 2.34307 0.00096 0.00000 -0.00394 -0.00414 2.33892 R8 2.02121 -0.00123 0.00000 -0.00691 -0.00691 2.01430 R9 4.60392 -0.00891 0.00000 -0.14308 -0.14331 4.46060 R10 2.72421 -0.00059 0.00000 -0.00527 -0.00527 2.71894 R11 2.20582 -0.01078 0.00000 -0.02767 -0.02754 2.17829 R12 2.65490 0.00018 0.00000 -0.00072 -0.00072 2.65418 R13 2.64665 0.00032 0.00000 0.00031 0.00031 2.64696 R14 2.62230 -0.00011 0.00000 0.00012 0.00012 2.62241 R15 2.04700 -0.00028 0.00000 -0.00033 -0.00033 2.04667 R16 2.63161 0.00008 0.00000 -0.00059 -0.00059 2.63101 R17 2.04809 -0.00004 0.00000 -0.00013 -0.00013 2.04796 R18 2.62926 -0.00019 0.00000 0.00045 0.00045 2.62971 R19 2.04770 -0.00003 0.00000 -0.00012 -0.00012 2.04757 R20 2.62518 -0.00014 0.00000 -0.00071 -0.00071 2.62447 R21 2.04792 -0.00000 0.00000 -0.00003 -0.00003 2.04789 R22 2.04375 0.00021 0.00000 -0.00044 -0.00044 2.04332 R23 2.82740 0.00005 0.00000 0.00068 0.00068 2.82808 R24 2.28691 -0.00011 0.00000 0.00016 0.00016 2.28708 R25 2.64520 0.00004 0.00000 -0.00020 -0.00020 2.64501 R26 2.64433 -0.00004 0.00000 -0.00023 -0.00023 2.64410 R27 2.61936 0.00001 0.00000 0.00015 0.00015 2.61951 R28 2.04528 0.00000 0.00000 0.00004 0.00004 2.04532 R29 2.63339 -0.00002 0.00000 0.00001 0.00001 2.63339 R30 2.04715 0.00000 0.00000 0.00005 0.00005 2.04720 R31 2.62791 0.00002 0.00000 0.00001 0.00001 2.62792 R32 2.04759 0.00000 0.00000 0.00003 0.00003 2.04762 R33 2.62680 0.00001 0.00000 0.00010 0.00010 2.62690 R34 2.04691 0.00000 0.00000 0.00005 0.00005 2.04696 R35 2.04538 -0.00004 0.00000 0.00003 0.00003 2.04542 A1 1.99105 -0.00107 0.00000 -0.00784 -0.00790 1.98315 A2 1.90844 0.00331 0.00000 0.01639 0.01641 1.92484 A3 1.90140 0.00023 0.00000 -0.00746 -0.00753 1.89386 A4 1.91006 -0.00140 0.00000 0.00446 0.00447 1.91452 A5 1.88883 -0.00040 0.00000 -0.00436 -0.00445 1.88438 A6 1.85943 -0.00071 0.00000 -0.00112 -0.00109 1.85834 A7 2.23114 0.00880 0.00000 0.08709 0.08586 2.31700 A8 2.22232 -0.00656 0.00000 -0.03829 -0.03881 2.18351 A9 1.82542 -0.00223 0.00000 -0.05468 -0.05473 1.77069 A10 1.88061 0.00184 0.00000 -0.02809 -0.02841 1.85221 A11 1.74058 -0.00480 0.00000 -0.06116 -0.06117 1.67941 A12 2.66192 0.00295 0.00000 0.08868 0.08808 2.75000 A13 1.71577 -0.00260 0.00000 0.03386 0.03321 1.74898 A14 2.61548 0.00864 0.00000 0.06059 0.06058 2.67606 A15 1.95192 -0.00603 0.00000 -0.09433 -0.09417 1.85775 A16 1.57005 0.00433 0.00000 0.05483 0.05484 1.62489 A17 2.42647 -0.00114 0.00000 -0.00208 -0.00172 2.42475 A18 2.08491 0.00090 0.00000 -0.00804 -0.00805 2.07686 A19 2.12793 -0.00068 0.00000 0.00637 0.00636 2.13429 A20 2.07033 -0.00022 0.00000 0.00164 0.00163 2.07196 A21 2.10527 -0.00021 0.00000 -0.00092 -0.00092 2.10435 A22 2.07720 0.00038 0.00000 -0.00096 -0.00096 2.07624 A23 2.10066 -0.00018 0.00000 0.00190 0.00190 2.10257 A24 2.09796 0.00033 0.00000 0.00041 0.00041 2.09836 A25 2.08900 -0.00022 0.00000 -0.00061 -0.00061 2.08840 A26 2.09622 -0.00011 0.00000 0.00021 0.00021 2.09643 A27 2.08834 -0.00007 0.00000 -0.00059 -0.00059 2.08775 A28 2.09683 0.00006 0.00000 0.00059 0.00059 2.09742 A29 2.09799 0.00002 0.00000 -0.00001 -0.00001 2.09798 A30 2.10106 -0.00013 0.00000 0.00121 0.00121 2.10227 A31 2.09466 0.00005 0.00000 -0.00024 -0.00024 2.09442 A32 2.08743 0.00009 0.00000 -0.00101 -0.00101 2.08643 A33 2.10324 0.00030 0.00000 -0.00186 -0.00187 2.10137 A34 2.07321 0.00004 0.00000 0.00517 0.00516 2.07838 A35 2.10673 -0.00034 0.00000 -0.00331 -0.00331 2.10342 A36 2.05492 0.00042 0.00000 0.00218 0.00218 2.05710 A37 2.10413 -0.00038 0.00000 -0.00159 -0.00159 2.10254 A38 2.12399 -0.00003 0.00000 -0.00060 -0.00060 2.12340 A39 2.05821 0.00005 0.00000 0.00121 0.00121 2.05942 A40 2.14697 -0.00003 0.00000 -0.00120 -0.00120 2.14576 A41 2.07801 -0.00002 0.00000 -0.00001 -0.00001 2.07800 A42 2.10286 0.00003 0.00000 0.00003 0.00003 2.10289 A43 2.06599 -0.00000 0.00000 -0.00020 -0.00020 2.06580 A44 2.11433 -0.00002 0.00000 0.00017 0.00017 2.11450 A45 2.09510 -0.00002 0.00000 -0.00000 -0.00000 2.09510 A46 2.09310 0.00001 0.00000 0.00006 0.00006 2.09315 A47 2.09499 0.00000 0.00000 -0.00005 -0.00005 2.09493 A48 2.09430 -0.00001 0.00000 -0.00006 -0.00006 2.09423 A49 2.09520 0.00000 0.00000 0.00002 0.00002 2.09522 A50 2.09369 0.00001 0.00000 0.00004 0.00004 2.09373 A51 2.09483 0.00002 0.00000 -0.00005 -0.00005 2.09478 A52 2.09675 -0.00001 0.00000 -0.00006 -0.00006 2.09669 A53 2.09160 -0.00001 0.00000 0.00011 0.00011 2.09171 A54 2.10126 -0.00000 0.00000 0.00010 0.00010 2.10136 A55 2.10929 -0.00005 0.00000 -0.00067 -0.00067 2.10861 A56 2.07263 0.00005 0.00000 0.00057 0.00057 2.07321 D1 1.10060 0.00021 0.00000 -0.01270 -0.01315 1.08745 D2 -1.92576 0.00008 0.00000 0.06907 0.06957 -1.85618 D3 -3.03753 0.00015 0.00000 0.00002 -0.00044 -3.03798 D4 0.21929 0.00002 0.00000 0.08179 0.08228 0.30158 D5 -1.01177 0.00127 0.00000 0.00359 0.00307 -1.00870 D6 2.24506 0.00114 0.00000 0.08536 0.08580 2.33086 D7 3.04546 0.00156 0.00000 0.03750 0.03748 3.08294 D8 -0.11389 0.00153 0.00000 0.03718 0.03716 -0.07673 D9 0.90129 -0.00095 0.00000 0.01828 0.01828 0.91957 D10 -2.25806 -0.00098 0.00000 0.01796 0.01796 -2.24010 D11 -1.11839 0.00086 0.00000 0.01963 0.01965 -1.09874 D12 2.00545 0.00083 0.00000 0.01930 0.01932 2.02477 D13 -3.07965 0.00043 0.00000 0.05913 0.06312 -3.01653 D14 0.07007 0.00034 0.00000 0.09275 0.09035 0.16043 D15 -0.03267 0.00012 0.00000 -0.00933 -0.00718 -0.03985 D16 3.11705 0.00003 0.00000 0.02429 0.02006 3.13711 D17 -3.09917 -0.00139 0.00000 -0.09444 -0.09062 3.09340 D18 0.13640 -0.00219 0.00000 -0.03558 -0.03671 0.09969 D19 -0.01268 0.00066 0.00000 0.01973 0.01858 0.00590 D20 3.13396 -0.00013 0.00000 -0.02628 -0.02783 3.10613 D21 3.11155 0.00075 0.00000 -0.05522 -0.05628 3.05527 D22 -0.02499 -0.00005 0.00000 -0.10123 -0.10270 -0.12769 D23 0.06177 -0.00123 0.00000 -0.03226 -0.03235 0.02942 D24 -3.08255 -0.00076 0.00000 -0.00698 -0.01026 -3.09282 D25 -0.39176 0.00029 0.00000 -0.20804 -0.20877 -0.60053 D26 2.74511 0.00021 0.00000 -0.21658 -0.21730 2.52781 D27 2.75521 -0.00057 0.00000 -0.25731 -0.25659 2.49862 D28 -0.39110 -0.00064 0.00000 -0.26585 -0.26512 -0.65622 D29 -0.13019 0.00211 0.00000 0.03776 0.03947 -0.09072 D30 3.12126 0.00006 0.00000 -0.01073 -0.01070 3.11056 D31 -0.03113 0.00020 0.00000 -0.00872 -0.00869 -0.03983 D32 -0.01577 0.00013 0.00000 -0.00249 -0.00250 -0.01826 D33 3.11503 0.00027 0.00000 -0.00047 -0.00049 3.11454 D34 -3.11574 0.00002 0.00000 0.01575 0.01578 -3.09997 D35 0.02789 0.00007 0.00000 0.01969 0.01973 0.04762 D36 0.02117 -0.00005 0.00000 0.00725 0.00725 0.02841 D37 -3.11838 0.00000 0.00000 0.01120 0.01120 -3.10719 D38 0.00205 -0.00011 0.00000 -0.00281 -0.00281 -0.00076 D39 3.14019 0.00001 0.00000 -0.00066 -0.00066 3.13952 D40 -3.12860 -0.00026 0.00000 -0.00484 -0.00483 -3.13343 D41 0.00954 -0.00013 0.00000 -0.00269 -0.00268 0.00685 D42 0.00655 0.00003 0.00000 0.00337 0.00337 0.00992 D43 3.14065 0.00008 0.00000 0.00164 0.00165 -3.14089 D44 -3.13157 -0.00010 0.00000 0.00122 0.00122 -3.13036 D45 0.00253 -0.00005 0.00000 -0.00051 -0.00051 0.00202 D46 -0.00113 0.00005 0.00000 0.00141 0.00141 0.00028 D47 3.13193 0.00002 0.00000 -0.00298 -0.00297 3.12896 D48 -3.13523 -0.00000 0.00000 0.00313 0.00313 -3.13210 D49 -0.00217 -0.00003 0.00000 -0.00125 -0.00125 -0.00342 D50 -0.01294 -0.00004 0.00000 -0.00677 -0.00676 -0.01970 D51 3.12657 -0.00009 0.00000 -0.01078 -0.01076 3.11581 D52 3.13715 -0.00000 0.00000 -0.00241 -0.00241 3.13474 D53 -0.00653 -0.00006 0.00000 -0.00642 -0.00640 -0.01293 D54 3.13663 0.00005 0.00000 0.00756 0.00756 -3.13900 D55 -0.00369 0.00004 0.00000 0.00664 0.00664 0.00295 D56 0.01300 0.00009 0.00000 0.00789 0.00789 0.02090 D57 -3.12731 0.00008 0.00000 0.00698 0.00698 -3.12034 D58 3.14017 -0.00002 0.00000 -0.00090 -0.00090 3.13927 D59 0.00116 -0.00002 0.00000 -0.00113 -0.00113 0.00003 D60 -0.00264 -0.00001 0.00000 -0.00002 -0.00002 -0.00266 D61 3.14153 -0.00001 0.00000 -0.00025 -0.00025 3.14128 D62 3.14012 0.00002 0.00000 0.00110 0.00110 3.14122 D63 -0.00010 0.00003 0.00000 0.00151 0.00151 0.00142 D64 -0.00018 0.00001 0.00000 0.00017 0.00017 -0.00001 D65 -3.14040 0.00002 0.00000 0.00059 0.00059 -3.13981 D66 0.00319 0.00000 0.00000 -0.00011 -0.00011 0.00308 D67 -3.13847 0.00000 0.00000 -0.00011 -0.00011 -3.13858 D68 -3.14105 0.00000 0.00000 0.00012 0.00012 -3.14093 D69 0.00047 0.00000 0.00000 0.00012 0.00012 0.00060 D70 -0.00089 0.00000 0.00000 0.00009 0.00009 -0.00081 D71 3.14124 -0.00000 0.00000 -0.00006 -0.00006 3.14118 D72 3.14076 0.00000 0.00000 0.00009 0.00009 3.14086 D73 -0.00029 -0.00000 0.00000 -0.00005 -0.00006 -0.00034 D74 -0.00192 0.00000 0.00000 0.00006 0.00006 -0.00186 D75 3.14141 -0.00001 0.00000 -0.00038 -0.00038 3.14103 D76 3.13913 0.00001 0.00000 0.00021 0.00021 3.13934 D77 -0.00072 -0.00001 0.00000 -0.00023 -0.00023 -0.00096 D78 0.00245 -0.00001 0.00000 -0.00019 -0.00019 0.00226 D79 -3.14049 -0.00001 0.00000 -0.00060 -0.00060 -3.14109 D80 -3.14087 0.00000 0.00000 0.00025 0.00025 -3.14062 D81 -0.00063 -0.00000 0.00000 -0.00016 -0.00016 -0.00078 Item Value Threshold Converged? Maximum Force 0.027654 0.000450 NO RMS Force 0.002804 0.000300 NO Maximum Displacement 0.644901 0.001800 NO RMS Displacement 0.159354 0.001200 NO Predicted change in Energy=-5.033289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071432 -0.060265 -0.079558 2 7 0 0.288113 -0.003212 1.290493 3 6 0 2.087923 0.402585 2.267807 4 6 0 1.885638 0.177761 3.467994 5 7 0 -0.373136 -0.503239 3.391171 6 7 0 -0.430164 -0.400756 2.244453 7 6 0 2.291727 0.086956 4.845310 8 6 0 3.596607 -0.338394 5.143759 9 6 0 4.034505 -0.402710 6.459007 10 6 0 3.182163 -0.044147 7.499855 11 6 0 1.883966 0.368053 7.214753 12 6 0 1.435382 0.423164 5.901542 13 1 0 0.419587 0.720459 5.680328 14 1 0 1.211576 0.637312 8.020851 15 1 0 3.525195 -0.094074 8.526438 16 1 0 5.043741 -0.734869 6.672521 17 1 0 4.253866 -0.623579 4.331554 18 1 0 2.620924 0.720363 1.401135 19 6 0 0.675834 -1.151720 -0.868988 20 6 0 0.312997 -1.346643 -2.307749 21 6 0 0.988035 -2.339776 -3.026851 22 6 0 0.691008 -2.566230 -4.361768 23 6 0 -0.283201 -1.800473 -4.999313 24 6 0 -0.958636 -0.809104 -4.295859 25 6 0 -0.663892 -0.583196 -2.956283 26 1 0 -1.202093 0.193164 -2.427920 27 1 0 -1.715945 -0.212180 -4.789312 28 1 0 -0.515202 -1.977136 -6.042893 29 1 0 1.217100 -3.339152 -4.908968 30 1 0 1.741685 -2.923374 -2.514134 31 8 0 1.540133 -1.810938 -0.336852 32 1 0 -1.148138 -0.204073 -0.182423 33 1 0 0.158401 0.907694 -0.540343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.417592 0.000000 3 C 3.222912 2.087853 0.000000 4 C 4.058559 2.706723 1.237706 0.000000 5 N 3.511867 2.258345 2.852941 2.360449 0.000000 6 N 2.376058 1.258572 2.643230 2.682289 1.152700 7 C 5.464478 4.081583 2.604742 1.438803 3.092627 8 C 6.388654 5.089807 3.331108 2.449902 4.342533 9 C 7.728442 6.395982 4.690825 3.728369 5.371129 10 C 8.248251 6.850794 5.363885 4.241005 5.452724 11 C 7.563995 6.146661 4.951270 3.751589 4.524759 12 C 6.186902 4.770723 3.691919 2.486988 3.229694 13 H 5.833259 4.451026 3.811783 2.708920 2.714053 14 H 8.230999 6.823545 5.824139 4.625370 5.024550 15 H 9.327381 7.927538 6.440721 5.324462 6.460291 16 H 8.497686 7.219248 5.425143 4.590806 6.337465 17 H 6.203502 5.035882 3.162811 2.645069 4.723129 18 H 3.170270 2.444956 1.065924 2.259861 3.797609 19 C 1.540416 2.476441 3.774830 4.694738 4.435067 20 C 2.601421 3.840934 5.210170 6.177072 5.801706 21 C 3.873651 4.958718 6.063307 7.023297 6.812977 22 C 5.019811 6.219280 7.397060 8.382232 8.092985 23 C 5.222754 6.566445 7.955295 8.961728 8.490649 24 C 4.373224 5.780240 7.336990 8.327137 7.715361 25 C 2.983289 4.390649 5.986264 6.953452 6.354613 26 H 2.618668 4.010720 5.737413 6.655533 5.918950 27 H 4.990920 6.404994 8.040539 9.017015 8.295068 28 H 6.279546 7.636769 9.028126 10.043136 9.549561 29 H 5.977843 7.101044 8.140333 9.109836 8.914233 30 H 4.172762 5.011527 5.835138 6.739705 6.723254 31 O 2.393366 2.735631 3.461792 4.307105 4.389627 32 H 1.091127 2.067037 4.104114 4.761842 3.668883 33 H 1.096398 2.049033 3.444400 4.425258 4.210708 6 7 8 9 10 6 N 0.000000 7 C 3.796184 0.000000 8 C 4.962333 1.404530 0.000000 9 C 6.139686 2.425091 1.387721 0.000000 10 C 6.387122 2.802976 2.410297 1.392272 0.000000 11 C 5.536258 2.420650 2.778708 2.406251 1.391584 12 C 4.187292 1.400710 2.413523 2.783572 2.413343 13 H 3.712739 2.145575 3.391538 3.864646 3.395163 14 H 6.094232 3.399070 3.862386 3.389680 2.149194 15 H 7.429822 3.886504 3.392242 2.151493 1.083530 16 H 7.048621 3.404068 2.142079 1.083732 2.151058 17 H 5.132814 2.149139 1.083051 2.150107 3.394470 18 H 3.358159 3.517374 4.010007 5.370436 6.172022 19 C 3.388318 6.066188 6.733910 8.095752 8.806017 20 C 4.708454 7.558891 8.205098 9.570614 10.301345 21 C 5.792903 8.340237 8.807329 10.149616 10.995256 22 C 7.041908 9.714525 10.186305 11.530350 12.380019 23 C 7.379224 10.349360 10.957760 12.324343 13.089027 24 C 6.574322 9.743139 10.491816 11.864390 12.524785 25 C 5.209181 8.369566 9.155460 10.524029 11.154081 26 H 4.772807 8.069568 8.980000 10.332207 10.855355 27 H 7.152806 10.439198 11.265213 12.634423 13.230394 28 H 8.436368 11.432073 12.030529 13.396871 14.170850 29 H 7.906901 10.394180 10.757505 12.074407 12.988357 30 H 5.807295 7.970323 8.292538 9.598335 10.518788 31 O 3.540314 5.569712 6.036105 7.374869 8.199499 32 H 2.538483 6.098809 7.134344 8.426615 8.820118 33 H 3.132657 5.850636 6.758920 8.107542 8.642564 11 12 13 14 15 11 C 0.000000 12 C 1.388808 0.000000 13 H 2.150130 1.081278 0.000000 14 H 1.083699 2.141825 2.472288 0.000000 15 H 2.151211 3.394838 4.290526 2.478584 0.000000 16 H 3.390373 3.867260 4.948255 4.287932 2.480646 17 H 3.861684 3.391812 4.281043 4.945330 4.290500 18 H 5.870723 4.663422 4.812211 6.768589 7.228482 19 C 8.313614 6.992657 6.816469 9.083881 9.874791 20 C 9.802356 8.472569 8.251887 10.555733 11.369554 21 C 10.631344 9.356824 9.246790 11.443982 12.039885 22 C 12.002042 10.715695 10.569753 12.800895 13.425723 23 C 12.592956 11.257297 10.995623 13.330484 14.154915 24 C 11.914708 10.546886 10.186430 12.589808 13.602474 25 C 10.528363 9.158645 8.801391 11.202878 12.232766 26 H 10.125981 8.740087 8.285624 10.733120 11.934308 27 H 12.545661 11.163731 10.725841 13.167850 14.310580 28 H 13.675566 12.338386 12.065850 14.408539 15.236014 29 H 12.695381 11.448572 11.368801 13.527472 14.013135 30 H 10.271562 9.061829 9.065024 11.133077 11.536034 31 O 7.867208 6.627197 6.623446 8.715106 9.243700 32 H 8.014936 6.639476 6.138759 8.577288 9.884149 33 H 7.963058 6.585084 6.228965 8.629966 9.723443 16 17 18 19 20 16 H 0.000000 17 H 2.473139 0.000000 18 H 5.981242 3.613867 0.000000 19 C 8.725064 6.334578 3.527255 0.000000 20 C 10.168553 7.754587 4.832687 1.496556 0.000000 21 C 10.634957 8.231470 5.624752 2.483006 1.399677 22 C 12.002321 9.593836 6.909220 3.768366 2.418528 23 C 12.874142 10.441989 7.466879 4.289547 2.793909 24 C 12.503576 10.081510 6.899873 3.812128 2.420450 25 C 11.194371 8.791959 5.610380 2.544579 1.399200 26 H 11.076539 8.724967 5.436456 2.786681 2.163549 27 H 13.316913 10.908624 7.615753 4.687460 3.400260 28 H 13.932941 11.498055 8.516181 5.373004 3.877465 29 H 12.472224 10.098689 7.633333 4.625933 3.399093 30 H 10.004387 7.646146 5.420259 2.642215 2.137714 31 O 7.909773 5.528850 3.255179 1.210269 2.367672 32 H 9.252641 7.052207 4.191427 2.167090 2.820885 33 H 8.865098 6.546221 3.141408 2.148704 2.868739 21 22 23 24 25 21 C 0.000000 22 C 1.386186 0.000000 23 C 2.407799 1.393532 0.000000 24 C 2.782600 2.411050 1.390637 0.000000 25 C 2.412346 2.782727 2.408456 1.390098 0.000000 26 H 3.401641 3.864952 3.380978 2.133778 1.082387 27 H 3.865804 3.393784 2.149309 1.083204 2.145801 28 H 3.389357 2.151315 1.083556 2.147804 3.390035 29 H 2.143265 1.083331 2.150953 3.392767 3.866057 30 H 1.082337 2.155278 3.396643 3.864765 3.385074 31 O 2.796529 4.182276 5.006316 4.787615 3.636825 32 H 4.149124 5.140931 5.147721 4.162010 2.841219 33 H 4.173377 5.191831 5.235608 4.277741 2.955619 26 27 28 29 30 26 H 0.000000 27 H 2.450412 0.000000 28 H 4.272008 2.475544 0.000000 29 H 4.948267 4.288942 2.478254 0.000000 30 H 4.287898 4.947950 4.294304 2.486622 0.000000 31 O 3.988583 5.743037 6.067201 4.831566 2.453303 32 H 2.281001 4.641756 6.155442 6.145184 4.602450 33 H 2.434019 4.777136 6.249324 6.183965 4.591265 31 32 33 31 O 0.000000 32 H 3.135708 0.000000 33 H 3.056395 1.752478 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515873 1.058582 0.390475 2 7 0 0.107806 0.988659 0.242062 3 6 0 -1.344009 -0.263912 1.068155 4 6 0 -2.403839 0.010887 0.490954 5 7 0 -1.652890 1.694141 -0.983648 6 7 0 -0.559455 1.603285 -0.630290 7 6 0 -3.807617 -0.163987 0.228315 8 6 0 -4.356646 -1.455157 0.292762 9 6 0 -5.713329 -1.656565 0.081543 10 6 0 -6.547268 -0.576911 -0.196513 11 6 0 -6.010630 0.704741 -0.273273 12 6 0 -4.651755 0.911870 -0.074920 13 1 0 -4.229710 1.903926 -0.157771 14 1 0 -6.652064 1.548033 -0.500924 15 1 0 -7.606550 -0.735092 -0.360642 16 1 0 -6.120937 -2.659408 0.132882 17 1 0 -3.703073 -2.293079 0.501874 18 1 0 -0.700795 -0.735777 1.775129 19 6 0 2.250366 -0.209692 -0.083743 20 6 0 3.746325 -0.208651 -0.041495 21 6 0 4.416646 -1.358463 -0.474735 22 6 0 5.801700 -1.412548 -0.460235 23 6 0 6.537868 -0.318861 -0.008750 24 6 0 5.882863 0.827984 0.426666 25 6 0 4.494023 0.884601 0.409624 26 1 0 4.004927 1.787233 0.752556 27 1 0 6.452820 1.679246 0.778563 28 1 0 7.620534 -0.361158 0.002992 29 1 0 6.311312 -2.306031 -0.800220 30 1 0 3.827147 -2.197504 -0.821079 31 8 0 1.626087 -1.176569 -0.458144 32 1 0 1.908956 1.929697 -0.136025 33 1 0 1.747088 1.206358 1.451979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3478522 0.1085287 0.1030135 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1290.4461496924 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.27D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.55D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999761 0.021880 0.000257 0.000279 Ang= 2.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.077539520 A.U. after 16 cycles NFock= 16 Conv=0.85D-08 -V/T= 2.0040 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 -0.008092463 -0.002951999 -0.011885324 2 7 0.006128087 0.001682558 0.017883534 3 6 -0.005104530 -0.001566038 0.009805844 4 6 0.001920375 0.002814664 -0.006336821 5 7 0.006177975 -0.001749568 0.010075946 6 7 0.002933796 0.004785236 -0.016539277 7 6 -0.001621694 -0.002031524 0.000387931 8 6 0.000016540 -0.000188862 0.000246751 9 6 -0.000266595 -0.000201781 -0.000000995 10 6 0.000003511 -0.000003284 0.000065711 11 6 -0.000238107 -0.000153448 0.000070893 12 6 0.000555565 0.000266199 -0.000195765 13 1 -0.000259383 0.000263346 0.000000764 14 1 0.000025994 0.000048617 0.000013073 15 1 -0.000003820 0.000078541 -0.000018101 16 1 0.000002244 -0.000003830 -0.000017396 17 1 0.000221917 0.000458298 0.000338477 18 1 -0.001348745 -0.001073284 -0.000814397 19 6 -0.000123634 -0.000129852 -0.000349969 20 6 0.000342222 0.000258359 -0.000108899 21 6 -0.000046645 -0.000028386 0.000004162 22 6 0.000009442 -0.000003341 -0.000001135 23 6 0.000015190 -0.000000094 -0.000015657 24 6 0.000010070 -0.000024712 0.000018979 25 6 -0.000031248 0.000043575 -0.000041856 26 1 0.000027258 -0.000026448 0.000018450 27 1 0.000002195 0.000003977 -0.000001760 28 1 0.000002541 -0.000003437 -0.000002406 29 1 0.000002197 0.000000344 -0.000002562 30 1 0.000009987 -0.000003544 -0.000012678 31 8 -0.000452008 -0.000417727 -0.000035809 32 1 -0.000934118 0.000021438 -0.001906395 33 1 0.000115884 -0.000163995 -0.000643313 ------------------------------------------------------------------- Cartesian Forces: Max 0.017883534 RMS 0.003506682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016920924 RMS 0.001983953 Search for a saddle point. Step number 7 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07310 -0.00212 0.00024 0.00151 0.00328 Eigenvalues --- 0.00334 0.00600 0.00920 0.01155 0.01453 Eigenvalues --- 0.01581 0.01683 0.01700 0.01751 0.01774 Eigenvalues --- 0.02168 0.02170 0.02283 0.02343 0.02383 Eigenvalues --- 0.02454 0.02500 0.02624 0.02695 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03140 0.03336 Eigenvalues --- 0.04495 0.04990 0.05318 0.09828 0.10626 Eigenvalues --- 0.10931 0.10943 0.11395 0.11508 0.11710 Eigenvalues --- 0.11868 0.12104 0.12385 0.12433 0.12741 Eigenvalues --- 0.12787 0.14468 0.17371 0.17980 0.18580 Eigenvalues --- 0.19176 0.19296 0.19398 0.19595 0.19668 Eigenvalues --- 0.20226 0.21064 0.21281 0.23467 0.26745 Eigenvalues --- 0.28390 0.29109 0.29612 0.31790 0.32047 Eigenvalues --- 0.32559 0.33304 0.34241 0.35329 0.35451 Eigenvalues --- 0.35566 0.35587 0.35629 0.35742 0.35812 Eigenvalues --- 0.36146 0.36434 0.36902 0.37116 0.38162 Eigenvalues --- 0.40931 0.41215 0.41842 0.41918 0.45505 Eigenvalues --- 0.45513 0.45828 0.45969 0.46763 0.50445 Eigenvalues --- 0.50462 0.81542 0.82199 Eigenvectors required to have negative eigenvalues: R5 R9 A17 R6 A15 1 0.74088 0.54763 0.23332 -0.12056 -0.11219 A9 A14 A12 A8 A16 1 -0.10495 0.10078 0.09594 0.09397 -0.07843 RFO step: Lambda0=4.119745960D-07 Lambda=-7.70198536D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.08640064 RMS(Int)= 0.00407923 Iteration 2 RMS(Cart)= 0.00850289 RMS(Int)= 0.00026883 Iteration 3 RMS(Cart)= 0.00005974 RMS(Int)= 0.00026848 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67886 0.01692 0.00000 0.01194 0.01194 2.69080 R2 2.91096 0.00039 0.00000 -0.00030 -0.00030 2.91067 R3 2.06193 0.00110 0.00000 0.00004 0.00004 2.06197 R4 2.07189 0.00015 0.00000 -0.00315 -0.00315 2.06875 R5 3.94547 0.00079 0.00000 0.12231 0.12235 4.06782 R6 2.37836 -0.00840 0.00000 -0.04578 -0.04556 2.33279 R7 2.33892 -0.00602 0.00000 -0.02560 -0.02581 2.31312 R8 2.01430 -0.00033 0.00000 -0.00263 -0.00263 2.01168 R9 4.46060 -0.00495 0.00000 -0.22716 -0.22730 4.23330 R10 2.71894 0.00050 0.00000 0.00511 0.00511 2.72405 R11 2.17829 0.00979 0.00000 0.04258 0.04276 2.22104 R12 2.65418 0.00023 0.00000 -0.00191 -0.00191 2.65227 R13 2.64696 0.00003 0.00000 -0.00060 -0.00060 2.64636 R14 2.62241 0.00005 0.00000 0.00062 0.00062 2.62303 R15 2.04667 -0.00024 0.00000 -0.00011 -0.00011 2.04656 R16 2.63101 -0.00001 0.00000 -0.00069 -0.00069 2.63033 R17 2.04796 0.00000 0.00000 -0.00005 -0.00005 2.04790 R18 2.62971 -0.00017 0.00000 0.00015 0.00015 2.62986 R19 2.04757 -0.00002 0.00000 -0.00006 -0.00006 2.04751 R20 2.62447 -0.00009 0.00000 -0.00026 -0.00026 2.62421 R21 2.04789 0.00001 0.00000 -0.00001 -0.00001 2.04788 R22 2.04332 0.00032 0.00000 0.00005 0.00005 2.04336 R23 2.82808 0.00003 0.00000 0.00047 0.00047 2.82855 R24 2.28708 -0.00011 0.00000 -0.00047 -0.00047 2.28661 R25 2.64501 0.00002 0.00000 -0.00011 -0.00011 2.64490 R26 2.64410 0.00000 0.00000 -0.00003 -0.00003 2.64407 R27 2.61951 -0.00000 0.00000 0.00003 0.00003 2.61954 R28 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R29 2.63339 -0.00001 0.00000 -0.00002 -0.00002 2.63337 R30 2.04720 0.00000 0.00000 0.00001 0.00001 2.04721 R31 2.62792 0.00001 0.00000 0.00001 0.00001 2.62793 R32 2.04762 0.00000 0.00000 0.00000 0.00000 2.04763 R33 2.62690 0.00000 0.00000 0.00003 0.00003 2.62694 R34 2.04696 0.00000 0.00000 0.00001 0.00001 2.04697 R35 2.04542 -0.00002 0.00000 0.00003 0.00003 2.04544 A1 1.98315 -0.00001 0.00000 -0.00266 -0.00268 1.98047 A2 1.92484 0.00192 0.00000 0.01193 0.01194 1.93678 A3 1.89386 -0.00018 0.00000 -0.01042 -0.01042 1.88344 A4 1.91452 -0.00129 0.00000 -0.00209 -0.00210 1.91243 A5 1.88438 -0.00015 0.00000 0.00127 0.00123 1.88561 A6 1.85834 -0.00034 0.00000 0.00190 0.00193 1.86026 A7 2.31700 0.00675 0.00000 0.04918 0.04808 2.36508 A8 2.18351 -0.00446 0.00000 -0.01020 -0.01062 2.17289 A9 1.77069 -0.00229 0.00000 -0.04838 -0.04843 1.72226 A10 1.85221 0.00376 0.00000 -0.03813 -0.03834 1.81387 A11 1.67941 -0.00369 0.00000 -0.00910 -0.00898 1.67043 A12 2.75000 -0.00005 0.00000 0.04682 0.04693 2.79693 A13 1.74898 -0.00146 0.00000 0.05081 0.05037 1.79935 A14 2.67606 0.00508 0.00000 0.00869 0.00877 2.68484 A15 1.85775 -0.00362 0.00000 -0.06008 -0.05993 1.79781 A16 1.62489 0.00019 0.00000 0.04830 0.04853 1.67342 A17 2.42475 -0.00014 0.00000 -0.01202 -0.01159 2.41316 A18 2.07686 0.00180 0.00000 0.00146 0.00146 2.07832 A19 2.13429 -0.00149 0.00000 -0.00257 -0.00258 2.13171 A20 2.07196 -0.00032 0.00000 0.00106 0.00106 2.07302 A21 2.10435 -0.00009 0.00000 -0.00051 -0.00051 2.10384 A22 2.07624 0.00034 0.00000 0.00116 0.00116 2.07740 A23 2.10257 -0.00025 0.00000 -0.00064 -0.00064 2.10193 A24 2.09836 0.00022 0.00000 0.00027 0.00027 2.09863 A25 2.08840 -0.00013 0.00000 -0.00040 -0.00040 2.08799 A26 2.09643 -0.00009 0.00000 0.00014 0.00014 2.09657 A27 2.08775 -0.00008 0.00000 -0.00045 -0.00045 2.08730 A28 2.09742 0.00006 0.00000 0.00039 0.00039 2.09781 A29 2.09798 0.00002 0.00000 0.00007 0.00007 2.09805 A30 2.10227 -0.00011 0.00000 0.00030 0.00030 2.10257 A31 2.09442 0.00004 0.00000 0.00006 0.00006 2.09448 A32 2.08643 0.00007 0.00000 -0.00036 -0.00036 2.08607 A33 2.10137 0.00038 0.00000 -0.00064 -0.00063 2.10073 A34 2.07838 -0.00011 0.00000 0.00285 0.00285 2.08123 A35 2.10342 -0.00027 0.00000 -0.00222 -0.00222 2.10120 A36 2.05710 0.00006 0.00000 -0.00141 -0.00141 2.05569 A37 2.10254 0.00017 0.00000 0.00165 0.00164 2.10419 A38 2.12340 -0.00023 0.00000 -0.00017 -0.00017 2.12323 A39 2.05942 -0.00002 0.00000 -0.00007 -0.00007 2.05935 A40 2.14576 0.00003 0.00000 0.00006 0.00006 2.14583 A41 2.07800 -0.00002 0.00000 0.00001 0.00001 2.07801 A42 2.10289 0.00002 0.00000 0.00001 0.00001 2.10289 A43 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 A44 2.11450 -0.00002 0.00000 -0.00000 -0.00000 2.11450 A45 2.09510 -0.00001 0.00000 0.00002 0.00002 2.09512 A46 2.09315 0.00000 0.00000 -0.00003 -0.00003 2.09313 A47 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 A48 2.09423 -0.00001 0.00000 -0.00004 -0.00004 2.09419 A49 2.09522 -0.00000 0.00000 0.00002 0.00002 2.09524 A50 2.09373 0.00001 0.00000 0.00002 0.00002 2.09375 A51 2.09478 0.00002 0.00000 0.00001 0.00001 2.09479 A52 2.09669 -0.00001 0.00000 -0.00002 -0.00002 2.09667 A53 2.09171 -0.00001 0.00000 0.00001 0.00001 2.09173 A54 2.10136 -0.00001 0.00000 -0.00000 -0.00000 2.10136 A55 2.10861 -0.00003 0.00000 -0.00011 -0.00011 2.10850 A56 2.07321 0.00004 0.00000 0.00011 0.00011 2.07332 D1 1.08745 0.00021 0.00000 -0.00311 -0.00333 1.08412 D2 -1.85618 0.00061 0.00000 0.07942 0.07966 -1.77652 D3 -3.03798 -0.00001 0.00000 0.00139 0.00117 -3.03681 D4 0.30158 0.00039 0.00000 0.08391 0.08417 0.38574 D5 -1.00870 0.00054 0.00000 0.00428 0.00402 -1.00468 D6 2.33086 0.00094 0.00000 0.08681 0.08701 2.41787 D7 3.08294 0.00098 0.00000 0.03302 0.03301 3.11595 D8 -0.07673 0.00101 0.00000 0.03732 0.03732 -0.03941 D9 0.91957 -0.00053 0.00000 0.02092 0.02092 0.94049 D10 -2.24010 -0.00051 0.00000 0.02522 0.02523 -2.21488 D11 -1.09874 0.00064 0.00000 0.01907 0.01907 -1.07968 D12 2.02477 0.00066 0.00000 0.02338 0.02337 2.04815 D13 -3.01653 0.00067 0.00000 0.06187 0.06285 -2.95368 D14 0.16043 0.00052 0.00000 0.06431 0.06445 0.22487 D15 -0.03985 -0.00010 0.00000 -0.00616 -0.00551 -0.04536 D16 3.13711 -0.00026 0.00000 -0.00371 -0.00392 3.13320 D17 3.09340 -0.00022 0.00000 -0.06329 -0.06080 3.03260 D18 0.09969 -0.00092 0.00000 -0.01024 -0.01083 0.08885 D19 0.00590 0.00024 0.00000 0.00807 0.00813 0.01403 D20 3.10613 -0.00034 0.00000 -0.02344 -0.02385 3.08228 D21 3.05527 0.00062 0.00000 -0.00890 -0.00868 3.04659 D22 -0.12769 0.00005 0.00000 -0.04041 -0.04066 -0.16835 D23 0.02942 -0.00069 0.00000 -0.01235 -0.01286 0.01656 D24 -3.09282 -0.00063 0.00000 0.00171 0.00096 -3.09186 D25 -0.60053 0.00021 0.00000 -0.10796 -0.10812 -0.70865 D26 2.52781 0.00014 0.00000 -0.11280 -0.11296 2.41486 D27 2.49862 -0.00035 0.00000 -0.13916 -0.13900 2.35962 D28 -0.65622 -0.00042 0.00000 -0.14399 -0.14383 -0.80005 D29 -0.09072 0.00084 0.00000 0.01037 0.01124 -0.07947 D30 3.11056 0.00014 0.00000 -0.00112 -0.00113 3.10943 D31 -0.03983 0.00023 0.00000 0.00066 0.00066 -0.03917 D32 -0.01826 0.00021 0.00000 0.00356 0.00357 -0.01470 D33 3.11454 0.00031 0.00000 0.00535 0.00535 3.11989 D34 -3.09997 -0.00013 0.00000 0.00300 0.00299 -3.09697 D35 0.04762 -0.00012 0.00000 0.00428 0.00428 0.05190 D36 0.02841 -0.00018 0.00000 -0.00182 -0.00182 0.02659 D37 -3.10719 -0.00016 0.00000 -0.00053 -0.00053 -3.10772 D38 -0.00076 -0.00011 0.00000 -0.00289 -0.00289 -0.00365 D39 3.13952 -0.00001 0.00000 -0.00117 -0.00117 3.13835 D40 -3.13343 -0.00021 0.00000 -0.00471 -0.00471 -3.13814 D41 0.00685 -0.00011 0.00000 -0.00299 -0.00299 0.00386 D42 0.00992 -0.00001 0.00000 0.00040 0.00040 0.01032 D43 -3.14089 0.00008 0.00000 0.00159 0.00160 -3.13929 D44 -3.13036 -0.00011 0.00000 -0.00133 -0.00133 -3.13169 D45 0.00202 -0.00002 0.00000 -0.00013 -0.00013 0.00189 D46 0.00028 0.00003 0.00000 0.00135 0.00135 0.00163 D47 3.12896 0.00009 0.00000 0.00153 0.00152 3.13048 D48 -3.13210 -0.00006 0.00000 0.00015 0.00015 -3.13195 D49 -0.00342 -0.00000 0.00000 0.00033 0.00033 -0.00309 D50 -0.01970 0.00006 0.00000 -0.00060 -0.00061 -0.02031 D51 3.11581 0.00004 0.00000 -0.00189 -0.00189 3.11392 D52 3.13474 0.00001 0.00000 -0.00078 -0.00078 3.13396 D53 -0.01293 -0.00001 0.00000 -0.00207 -0.00207 -0.01500 D54 -3.13900 0.00003 0.00000 0.00420 0.00420 -3.13480 D55 0.00295 0.00003 0.00000 0.00446 0.00446 0.00741 D56 0.02090 0.00000 0.00000 -0.00018 -0.00018 0.02072 D57 -3.12034 0.00000 0.00000 0.00008 0.00008 -3.12026 D58 3.13927 0.00001 0.00000 0.00088 0.00088 3.14015 D59 0.00003 -0.00000 0.00000 0.00032 0.00032 0.00035 D60 -0.00266 0.00001 0.00000 0.00063 0.00063 -0.00203 D61 3.14128 -0.00000 0.00000 0.00007 0.00007 3.14135 D62 3.14122 -0.00001 0.00000 -0.00055 -0.00055 3.14067 D63 0.00142 -0.00000 0.00000 -0.00088 -0.00088 0.00054 D64 -0.00001 -0.00001 0.00000 -0.00029 -0.00029 -0.00030 D65 -3.13981 -0.00000 0.00000 -0.00062 -0.00062 -3.14043 D66 0.00308 -0.00001 0.00000 -0.00048 -0.00048 0.00260 D67 -3.13858 -0.00001 0.00000 -0.00048 -0.00048 -3.13906 D68 -3.14093 0.00001 0.00000 0.00010 0.00010 -3.14083 D69 0.00060 0.00000 0.00000 0.00010 0.00010 0.00069 D70 -0.00081 -0.00000 0.00000 -0.00003 -0.00003 -0.00084 D71 3.14118 0.00000 0.00000 0.00006 0.00006 3.14124 D72 3.14086 -0.00000 0.00000 -0.00003 -0.00003 3.14083 D73 -0.00034 0.00000 0.00000 0.00006 0.00006 -0.00028 D74 -0.00186 0.00001 0.00000 0.00037 0.00037 -0.00148 D75 3.14103 0.00000 0.00000 0.00019 0.00019 3.14122 D76 3.13934 0.00000 0.00000 0.00028 0.00028 3.13963 D77 -0.00096 -0.00000 0.00000 0.00010 0.00010 -0.00086 D78 0.00226 -0.00000 0.00000 -0.00021 -0.00021 0.00205 D79 -3.14109 -0.00000 0.00000 0.00011 0.00011 -3.14097 D80 -3.14062 0.00000 0.00000 -0.00003 -0.00003 -3.14065 D81 -0.00078 0.00000 0.00000 0.00030 0.00030 -0.00049 Item Value Threshold Converged? Maximum Force 0.016921 0.000450 NO RMS Force 0.001984 0.000300 NO Maximum Displacement 0.475877 0.001800 NO RMS Displacement 0.087508 0.001200 NO Predicted change in Energy=-3.408008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085078 -0.051424 -0.088084 2 7 0 0.326813 0.059726 1.270413 3 6 0 2.153323 0.580392 2.283553 4 6 0 1.938414 0.281023 3.450809 5 7 0 -0.142050 -0.547241 3.387583 6 7 0 -0.288548 -0.416465 2.228780 7 6 0 2.307141 0.126630 4.835779 8 6 0 3.577567 -0.379807 5.151067 9 6 0 3.978475 -0.505259 6.474022 10 6 0 3.123756 -0.124893 7.504647 11 6 0 1.859242 0.370742 7.201218 12 6 0 1.446295 0.485659 5.880355 13 1 0 0.454215 0.846858 5.646845 14 1 0 1.184521 0.659175 7.998680 15 1 0 3.438295 -0.221154 8.537007 16 1 0 4.961552 -0.900924 6.700788 17 1 0 4.238891 -0.677790 4.346868 18 1 0 2.643433 0.972186 1.423599 19 6 0 0.688672 -1.123686 -0.877998 20 6 0 0.309777 -1.345072 -2.309027 21 6 0 1.004437 -2.324165 -3.028585 22 6 0 0.694753 -2.573233 -4.356599 23 6 0 -0.312428 -1.844787 -4.986558 24 6 0 -1.008092 -0.868007 -4.282403 25 6 0 -0.700313 -0.619240 -2.949809 26 1 0 -1.254711 0.145086 -2.420619 27 1 0 -1.791187 -0.300166 -4.769913 28 1 0 -0.554367 -2.039160 -6.024721 29 1 0 1.236645 -3.334812 -4.904291 30 1 0 1.783684 -2.878665 -2.521872 31 8 0 1.581122 -1.750037 -0.353241 32 1 0 -1.156057 -0.248723 -0.156516 33 1 0 0.086077 0.915506 -0.572018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.423911 0.000000 3 C 3.321790 2.152600 0.000000 4 C 4.090086 2.720360 1.224049 0.000000 5 N 3.511316 2.251810 2.785530 2.240167 0.000000 6 N 2.354254 1.234461 2.638079 2.634237 1.175325 7 C 5.477119 4.078971 2.596809 1.441505 2.924022 8 C 6.400899 5.081345 3.342617 2.452426 4.119886 9 C 7.731731 6.382115 4.697856 3.730939 5.148456 10 C 8.243275 6.835397 5.357144 4.243042 5.272010 11 C 7.555960 6.133475 4.930910 3.752317 4.403598 12 C 6.185129 4.763005 3.666858 2.487317 3.131075 13 H 5.829850 4.448478 3.777526 2.710274 2.720902 14 H 8.216604 6.809153 5.797194 4.625416 4.947468 15 H 9.318538 7.909715 6.434230 5.326465 6.280268 16 H 8.501700 7.203653 5.439891 4.593334 6.095011 17 H 6.225580 5.031189 3.192160 2.648479 4.486637 18 H 3.282946 2.494550 1.064533 2.254849 3.731596 19 C 1.540259 2.479330 3.878723 4.719495 4.383784 20 C 2.600389 3.845275 5.310166 6.202609 5.769926 21 C 3.872847 4.962207 6.162402 7.045699 6.755672 22 C 5.018753 6.223433 7.494291 8.405301 8.048430 23 C 5.221387 6.571566 8.050834 8.987465 8.475782 24 C 4.371621 5.785881 7.429951 8.354923 7.725387 25 C 2.981677 4.396164 6.080331 6.981495 6.362340 26 H 2.616750 4.016494 5.825240 6.684923 5.954204 27 H 4.989209 6.411005 8.129325 9.045882 8.326190 28 H 6.278136 7.642041 9.122558 10.068907 9.538726 29 H 5.976909 7.104763 8.236154 9.130961 8.855875 30 H 4.172396 5.013785 5.932438 6.758735 6.638196 31 O 2.394121 2.735834 3.565249 4.327085 4.290665 32 H 1.091149 2.080906 4.194444 4.782173 3.698373 33 H 1.094733 2.045694 3.541199 4.474020 4.227305 6 7 8 9 10 6 N 0.000000 7 C 3.718736 0.000000 8 C 4.846437 1.403520 0.000000 9 C 6.019755 2.424146 1.388048 0.000000 10 C 6.289961 2.802317 2.410449 1.391908 0.000000 11 C 5.473376 2.419816 2.778325 2.405689 1.391661 12 C 4.142162 1.400391 2.413134 2.783217 2.413499 13 H 3.718985 2.147066 3.392025 3.864305 3.394434 14 H 6.051337 3.398208 3.862001 3.389198 2.149294 15 H 7.329477 3.885814 3.392515 2.151375 1.083498 16 H 6.913545 3.402943 2.142104 1.083704 2.150792 17 H 5.005227 2.148903 1.082994 2.149969 3.394228 18 H 3.342631 3.531435 4.073636 5.428808 6.197858 19 C 3.332745 6.068770 6.726714 8.078209 8.786123 20 C 4.670331 7.563307 8.201413 9.555448 10.281805 21 C 5.740297 8.339763 8.792510 10.121900 10.967100 22 C 6.998981 9.715393 10.174352 11.504855 12.352472 23 C 7.355391 10.355043 10.956718 12.310609 13.068879 24 C 6.566363 9.753015 10.500331 11.861624 12.512351 25 C 5.198889 8.379527 9.164157 10.522007 11.142869 26 H 4.781812 8.083467 8.997603 10.340398 10.851487 27 H 7.159130 10.452165 11.280767 12.639507 13.223169 28 H 8.415704 11.438065 12.030152 13.383501 14.150506 29 H 7.856441 10.392137 10.738817 12.041180 12.955559 30 H 5.738054 7.964975 8.266577 9.559094 10.483804 31 O 3.455563 5.565511 6.013379 7.342227 8.171121 32 H 2.543687 6.087498 7.113003 8.390069 8.776420 33 H 3.123933 5.899128 6.828033 8.174106 8.691515 11 12 13 14 15 11 C 0.000000 12 C 1.388673 0.000000 13 H 2.148689 1.081302 0.000000 14 H 1.083691 2.141479 2.469757 0.000000 15 H 2.151297 3.394915 4.289338 2.478764 0.000000 16 H 3.389970 3.866879 4.947891 4.287703 2.480746 17 H 3.861277 3.391723 4.282320 4.944934 4.290307 18 H 5.861534 4.640315 4.758591 6.742261 7.256476 19 C 8.299234 6.988513 6.819940 9.067517 9.849736 20 C 9.787217 8.468130 8.253563 10.537124 11.344041 21 C 10.613298 9.351981 9.253173 11.425118 12.004551 22 C 11.983579 10.710595 10.574675 12.780502 13.390458 23 C 12.576431 11.252283 10.995542 13.308909 14.127665 24 C 11.900826 10.542204 10.181800 12.568405 13.584036 25 C 10.515452 9.154262 8.796865 11.182859 12.216116 26 H 10.115700 8.735994 8.276284 10.713353 11.925938 27 H 12.533305 11.159167 10.717571 13.145802 14.297826 28 H 13.658646 12.333215 12.065313 14.386122 15.208235 29 H 12.675256 11.443275 11.376512 13.507083 13.971780 30 H 10.251968 9.057037 9.076064 11.115634 11.493429 31 O 7.851428 6.623763 6.634366 8.701504 9.209945 32 H 7.975714 6.614783 6.121459 8.532866 9.832912 33 H 7.991500 6.608182 6.230127 8.644601 9.772599 16 17 18 19 20 16 H 0.000000 17 H 2.472441 0.000000 18 H 6.060606 3.716640 0.000000 19 C 8.703167 6.332622 3.675747 0.000000 20 C 10.149533 7.757844 4.974749 1.496802 0.000000 21 C 10.599295 8.220070 5.777039 2.483120 1.399621 22 C 11.969460 9.586655 7.055355 3.768539 2.418499 23 C 12.856896 10.449365 7.600168 4.289808 2.793927 24 C 12.500728 10.101056 7.019857 3.812395 2.420451 25 C 11.192411 8.811394 5.730617 2.544827 1.399184 26 H 11.087656 8.755323 5.536933 2.786791 2.163481 27 H 13.324314 10.937099 7.722973 4.687738 3.400270 28 H 13.916160 11.506455 8.647057 5.373267 3.877485 29 H 12.428861 10.082519 7.782768 4.626056 3.399051 30 H 9.953278 7.619152 5.579871 2.642220 2.137665 31 O 7.868140 5.504950 3.419965 1.210021 2.367575 32 H 9.212660 7.040599 4.292261 2.165438 2.825589 33 H 8.942224 6.631734 3.244344 2.148267 2.859626 21 22 23 24 25 21 C 0.000000 22 C 1.386203 0.000000 23 C 2.407820 1.393519 0.000000 24 C 2.782576 2.411013 1.390641 0.000000 25 C 2.412291 2.782689 2.408478 1.390115 0.000000 26 H 3.401555 3.864930 3.381055 2.133874 1.082401 27 H 3.865787 3.393753 2.149306 1.083211 2.145831 28 H 3.389385 2.151317 1.083558 2.147822 3.390068 29 H 2.143269 1.083335 2.150946 3.392744 3.866024 30 H 1.082337 2.155291 3.396655 3.864741 3.385022 31 O 2.796364 4.182125 5.006209 4.787517 3.636731 32 H 4.150178 5.144856 5.156398 4.174727 2.854377 33 H 4.168163 5.183131 5.221704 4.259705 2.937303 26 27 28 29 30 26 H 0.000000 27 H 2.450558 0.000000 28 H 4.272115 2.475554 0.000000 29 H 4.948249 4.288927 2.478265 0.000000 30 H 4.287793 4.947933 4.294322 2.486613 0.000000 31 O 3.988420 5.742959 6.067091 4.831380 2.453119 32 H 2.300214 4.657195 6.164700 6.147384 4.599302 33 H 2.410101 4.756501 6.234757 6.177184 4.591246 31 32 33 31 O 0.000000 32 H 3.128065 0.000000 33 H 3.064008 1.752418 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528972 1.098162 0.341758 2 7 0 0.110265 1.001877 0.267433 3 6 0 -1.401815 -0.180041 1.242303 4 6 0 -2.414808 0.043398 0.592521 5 7 0 -1.697053 1.445398 -1.000454 6 7 0 -0.574076 1.456779 -0.653780 7 6 0 -3.806423 -0.137218 0.262791 8 6 0 -4.351015 -1.430538 0.287543 9 6 0 -5.696117 -1.634852 0.012529 10 6 0 -6.522203 -0.555457 -0.287299 11 6 0 -5.988749 0.729436 -0.321910 12 6 0 -4.640944 0.939520 -0.061719 13 1 0 -4.222449 1.935182 -0.114002 14 1 0 -6.623633 1.573442 -0.564731 15 1 0 -7.572529 -0.715586 -0.499762 16 1 0 -6.100515 -2.640071 0.032807 17 1 0 -3.704809 -2.268483 0.518069 18 1 0 -0.766454 -0.551232 2.011565 19 6 0 2.253713 -0.201954 -0.054280 20 6 0 3.750465 -0.197632 -0.042830 21 6 0 4.413603 -1.374234 -0.409976 22 6 0 5.798761 -1.427256 -0.419190 23 6 0 6.542275 -0.305259 -0.058348 24 6 0 5.894456 0.868757 0.310298 25 6 0 4.505456 0.923990 0.317265 26 1 0 4.021910 1.848019 0.607000 27 1 0 6.470132 1.742167 0.591542 28 1 0 7.625019 -0.346684 -0.065197 29 1 0 6.302717 -2.341974 -0.707173 30 1 0 3.818493 -2.235043 -0.686212 31 8 0 1.623837 -1.192209 -0.348906 32 1 0 1.896996 1.922921 -0.270563 33 1 0 1.796711 1.333709 1.376781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3845194 0.1085277 0.1033694 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1292.7209864263 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.33D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.71D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999804 0.019814 0.000027 -0.000104 Ang= 2.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.078963860 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0040 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 -0.004473191 -0.002187796 -0.009759264 2 7 0.013656007 0.009822650 -0.002784529 3 6 -0.001100676 0.003013028 -0.011573410 4 6 -0.000896032 -0.002725637 0.015087692 5 7 -0.000084647 0.002527345 -0.022187313 6 7 -0.004050881 -0.008303700 0.033241219 7 6 -0.000407578 -0.001327661 0.000738297 8 6 -0.000227122 0.000185534 -0.000140050 9 6 -0.000165519 -0.000089820 0.000116841 10 6 -0.000019977 0.000008402 -0.000050658 11 6 -0.000185079 -0.000217351 0.000138779 12 6 0.000565034 0.000010560 -0.000285439 13 1 -0.000176453 0.000316907 -0.000110012 14 1 0.000024406 0.000034437 0.000009196 15 1 0.000002885 0.000054561 -0.000010039 16 1 -0.000002444 -0.000015099 -0.000016791 17 1 0.000170928 0.000284412 0.000266183 18 1 -0.000910329 -0.000952790 -0.000609103 19 6 -0.000388576 -0.000128659 -0.000498649 20 6 0.000297713 0.000225616 -0.000115173 21 6 -0.000018862 -0.000026663 0.000007957 22 6 0.000006834 -0.000000142 -0.000010006 23 6 0.000013520 -0.000008011 -0.000006285 24 6 -0.000003233 -0.000012276 0.000033514 25 6 -0.000012447 0.000027592 -0.000021499 26 1 0.000013593 -0.000011217 0.000019862 27 1 0.000001522 0.000001283 0.000003105 28 1 0.000003315 -0.000001038 -0.000001237 29 1 0.000001034 0.000001452 -0.000000737 30 1 0.000004045 -0.000011671 -0.000013727 31 8 -0.000352706 -0.000403253 0.000216947 32 1 -0.001289889 -0.000204196 -0.000607832 33 1 0.000004805 0.000113202 -0.001077838 ------------------------------------------------------------------- Cartesian Forces: Max 0.033241219 RMS 0.005014734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020423364 RMS 0.002575585 Search for a saddle point. Step number 8 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07316 -0.01246 0.00082 0.00149 0.00323 Eigenvalues --- 0.00335 0.00606 0.01115 0.01199 0.01453 Eigenvalues --- 0.01580 0.01682 0.01700 0.01751 0.01774 Eigenvalues --- 0.02168 0.02169 0.02283 0.02343 0.02380 Eigenvalues --- 0.02453 0.02500 0.02624 0.02695 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03139 0.03336 Eigenvalues --- 0.04496 0.04961 0.05318 0.09820 0.10613 Eigenvalues --- 0.10931 0.10941 0.11395 0.11503 0.11713 Eigenvalues --- 0.11868 0.12112 0.12386 0.12433 0.12741 Eigenvalues --- 0.12788 0.14434 0.17422 0.18187 0.18597 Eigenvalues --- 0.19178 0.19296 0.19399 0.19595 0.19668 Eigenvalues --- 0.20253 0.21184 0.21763 0.23461 0.26740 Eigenvalues --- 0.28397 0.29235 0.29601 0.31886 0.32052 Eigenvalues --- 0.33176 0.33847 0.34282 0.35337 0.35503 Eigenvalues --- 0.35566 0.35587 0.35688 0.35756 0.35812 Eigenvalues --- 0.36276 0.36434 0.36914 0.38162 0.39132 Eigenvalues --- 0.40932 0.41215 0.41843 0.41936 0.45505 Eigenvalues --- 0.45514 0.45829 0.45970 0.46848 0.50445 Eigenvalues --- 0.50462 0.81543 0.82199 Eigenvectors required to have negative eigenvalues: R5 R9 A17 R6 A15 1 0.72707 0.56903 0.23499 -0.12155 -0.10779 A9 A14 A8 A12 A16 1 -0.10163 0.10057 0.09475 0.09242 -0.08145 RFO step: Lambda0=3.673333540D-05 Lambda=-1.65004983D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.12429704 RMS(Int)= 0.00745257 Iteration 2 RMS(Cart)= 0.02197048 RMS(Int)= 0.00110269 Iteration 3 RMS(Cart)= 0.00022875 RMS(Int)= 0.00109939 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00109939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69080 0.01328 0.00000 0.02953 0.02953 2.72033 R2 2.91067 0.00022 0.00000 0.00046 0.00046 2.91113 R3 2.06197 0.00134 0.00000 0.00577 0.00577 2.06775 R4 2.06875 0.00058 0.00000 -0.00033 -0.00033 2.06842 R5 4.06782 -0.00099 0.00000 0.11342 0.11368 4.18151 R6 2.33279 0.01529 0.00000 0.10651 0.10704 2.43983 R7 2.31312 0.01390 0.00000 0.05173 0.05121 2.36432 R8 2.01168 -0.00028 0.00000 -0.00369 -0.00369 2.00799 R9 4.23330 -0.00153 0.00000 -0.13568 -0.13614 4.09717 R10 2.72405 0.00060 0.00000 -0.00289 -0.00289 2.72116 R11 2.22104 -0.02042 0.00000 -0.09832 -0.09800 2.12305 R12 2.65227 -0.00018 0.00000 -0.00229 -0.00229 2.64998 R13 2.64636 -0.00026 0.00000 0.00017 0.00017 2.64653 R14 2.62303 0.00012 0.00000 0.00085 0.00085 2.62388 R15 2.04656 -0.00017 0.00000 -0.00069 -0.00069 2.04587 R16 2.63033 -0.00005 0.00000 -0.00068 -0.00068 2.62965 R17 2.04790 -0.00000 0.00000 -0.00008 -0.00008 2.04783 R18 2.62986 -0.00016 0.00000 0.00034 0.00034 2.63020 R19 2.04751 -0.00001 0.00000 -0.00014 -0.00014 2.04738 R20 2.62421 -0.00002 0.00000 -0.00087 -0.00087 2.62334 R21 2.04788 0.00000 0.00000 -0.00009 -0.00009 2.04779 R22 2.04336 0.00029 0.00000 0.00101 0.00101 2.04438 R23 2.82855 -0.00001 0.00000 0.00118 0.00118 2.82973 R24 2.28661 0.00004 0.00000 0.00077 0.00077 2.28738 R25 2.64490 0.00003 0.00000 -0.00028 -0.00028 2.64462 R26 2.64407 -0.00002 0.00000 -0.00016 -0.00016 2.64392 R27 2.61954 -0.00000 0.00000 0.00021 0.00021 2.61976 R28 2.04532 0.00000 0.00000 0.00009 0.00009 2.04541 R29 2.63337 -0.00001 0.00000 0.00004 0.00004 2.63341 R30 2.04721 -0.00000 0.00000 0.00008 0.00008 2.04729 R31 2.62793 0.00002 0.00000 0.00004 0.00004 2.62797 R32 2.04763 0.00000 0.00000 0.00005 0.00005 2.04767 R33 2.62694 -0.00002 0.00000 0.00017 0.00017 2.62711 R34 2.04697 -0.00000 0.00000 0.00008 0.00008 2.04705 R35 2.04544 -0.00001 0.00000 0.00010 0.00010 2.04554 A1 1.98047 0.00016 0.00000 0.00207 0.00207 1.98254 A2 1.93678 0.00058 0.00000 0.00070 0.00070 1.93748 A3 1.88344 0.00036 0.00000 -0.00484 -0.00484 1.87860 A4 1.91243 -0.00069 0.00000 -0.00236 -0.00236 1.91006 A5 1.88561 -0.00029 0.00000 0.00461 0.00461 1.89022 A6 1.86026 -0.00016 0.00000 -0.00023 -0.00023 1.86003 A7 2.36508 0.00530 0.00000 0.09537 0.08997 2.45505 A8 2.17289 -0.00178 0.00000 -0.05384 -0.05384 2.11906 A9 1.72226 -0.00349 0.00000 -0.06751 -0.06758 1.65468 A10 1.81387 -0.00015 0.00000 -0.00949 -0.00976 1.80411 A11 1.67043 -0.00128 0.00000 -0.04705 -0.04702 1.62341 A12 2.79693 0.00144 0.00000 0.05558 0.05587 2.85280 A13 1.79935 -0.00370 0.00000 0.00153 0.00057 1.79992 A14 2.68484 0.00390 0.00000 0.04034 0.04044 2.72528 A15 1.79781 -0.00021 0.00000 -0.04331 -0.04281 1.75500 A16 1.67342 0.00456 0.00000 0.07515 0.07540 1.74882 A17 2.41316 0.00281 0.00000 -0.00028 0.00046 2.41362 A18 2.07832 0.00114 0.00000 0.00521 0.00520 2.08352 A19 2.13171 -0.00107 0.00000 -0.00707 -0.00707 2.12464 A20 2.07302 -0.00007 0.00000 0.00175 0.00174 2.07476 A21 2.10384 -0.00011 0.00000 -0.00202 -0.00202 2.10182 A22 2.07740 0.00028 0.00000 0.00226 0.00226 2.07965 A23 2.10193 -0.00017 0.00000 -0.00022 -0.00022 2.10171 A24 2.09863 0.00012 0.00000 0.00133 0.00132 2.09995 A25 2.08799 -0.00008 0.00000 -0.00125 -0.00125 2.08674 A26 2.09657 -0.00004 0.00000 -0.00008 -0.00008 2.09649 A27 2.08730 -0.00005 0.00000 -0.00024 -0.00024 2.08706 A28 2.09781 0.00004 0.00000 0.00032 0.00032 2.09813 A29 2.09805 0.00001 0.00000 -0.00006 -0.00006 2.09799 A30 2.10257 -0.00015 0.00000 -0.00066 -0.00066 2.10191 A31 2.09448 0.00006 0.00000 0.00047 0.00047 2.09496 A32 2.08607 0.00009 0.00000 0.00020 0.00020 2.08627 A33 2.10073 0.00027 0.00000 -0.00004 -0.00004 2.10069 A34 2.08123 -0.00018 0.00000 0.00230 0.00230 2.08352 A35 2.10120 -0.00009 0.00000 -0.00226 -0.00226 2.09894 A36 2.05569 0.00015 0.00000 0.00355 0.00354 2.05923 A37 2.10419 -0.00011 0.00000 -0.00258 -0.00258 2.10160 A38 2.12323 -0.00003 0.00000 -0.00089 -0.00089 2.12233 A39 2.05935 0.00003 0.00000 0.00215 0.00215 2.06150 A40 2.14583 -0.00004 0.00000 -0.00213 -0.00213 2.14370 A41 2.07801 0.00001 0.00000 -0.00002 -0.00002 2.07799 A42 2.10289 -0.00000 0.00000 0.00004 0.00004 2.10293 A43 2.06580 0.00002 0.00000 -0.00017 -0.00017 2.06562 A44 2.11450 -0.00002 0.00000 0.00014 0.00014 2.11463 A45 2.09512 -0.00001 0.00000 0.00002 0.00002 2.09515 A46 2.09313 0.00000 0.00000 0.00009 0.00009 2.09322 A47 2.09493 0.00000 0.00000 -0.00011 -0.00011 2.09482 A48 2.09419 0.00000 0.00000 -0.00008 -0.00008 2.09411 A49 2.09524 -0.00000 0.00000 0.00001 0.00001 2.09525 A50 2.09375 0.00000 0.00000 0.00007 0.00007 2.09382 A51 2.09479 0.00001 0.00000 -0.00008 -0.00008 2.09471 A52 2.09667 -0.00000 0.00000 -0.00008 -0.00008 2.09659 A53 2.09173 -0.00001 0.00000 0.00016 0.00016 2.09189 A54 2.10136 -0.00001 0.00000 0.00012 0.00012 2.10149 A55 2.10850 -0.00002 0.00000 -0.00096 -0.00096 2.10754 A56 2.07332 0.00003 0.00000 0.00084 0.00084 2.07416 D1 1.08412 0.00030 0.00000 0.00289 0.00284 1.08695 D2 -1.77652 0.00084 0.00000 0.17271 0.17276 -1.60376 D3 -3.03681 -0.00004 0.00000 0.00187 0.00182 -3.03499 D4 0.38574 0.00050 0.00000 0.17169 0.17174 0.55748 D5 -1.00468 0.00030 0.00000 -0.00086 -0.00091 -1.00559 D6 2.41787 0.00085 0.00000 0.16896 0.16901 2.58688 D7 3.11595 0.00031 0.00000 0.05426 0.05425 -3.11298 D8 -0.03941 0.00036 0.00000 0.06089 0.06089 0.02148 D9 0.94049 -0.00004 0.00000 0.05364 0.05364 0.99413 D10 -2.21488 0.00001 0.00000 0.06028 0.06028 -2.15460 D11 -1.07968 0.00067 0.00000 0.05263 0.05263 -1.02704 D12 2.04815 0.00072 0.00000 0.05926 0.05927 2.10741 D13 -2.95368 0.00069 0.00000 0.11992 0.12446 -2.82922 D14 0.22487 0.00052 0.00000 0.12594 0.12836 0.35324 D15 -0.04536 0.00008 0.00000 -0.02624 -0.02473 -0.07008 D16 3.13320 -0.00009 0.00000 -0.02022 -0.02082 3.11237 D17 3.03260 0.00052 0.00000 -0.09021 -0.07953 2.95306 D18 0.08885 -0.00029 0.00000 0.00623 0.00348 0.09233 D19 0.01403 0.00039 0.00000 0.02577 0.02587 0.03990 D20 3.08228 0.00004 0.00000 -0.02209 -0.02283 3.05945 D21 3.04659 0.00044 0.00000 -0.00951 -0.00883 3.03776 D22 -0.16835 0.00009 0.00000 -0.05737 -0.05753 -0.22588 D23 0.01656 -0.00043 0.00000 -0.02562 -0.02732 -0.01076 D24 -3.09186 -0.00054 0.00000 -0.00706 -0.01039 -3.10225 D25 -0.70865 0.00028 0.00000 -0.15058 -0.15034 -0.85899 D26 2.41486 0.00021 0.00000 -0.15762 -0.15737 2.25749 D27 2.35962 -0.00013 0.00000 -0.19766 -0.19791 2.16171 D28 -0.80005 -0.00020 0.00000 -0.20470 -0.20494 -1.00499 D29 -0.07947 0.00040 0.00000 0.00394 0.00706 -0.07241 D30 3.10943 0.00011 0.00000 0.00269 0.00266 3.11208 D31 -0.03917 0.00015 0.00000 0.00606 0.00604 -0.03313 D32 -0.01470 0.00019 0.00000 0.00957 0.00958 -0.00512 D33 3.11989 0.00023 0.00000 0.01295 0.01296 3.13285 D34 -3.09697 -0.00014 0.00000 -0.00063 -0.00066 -3.09763 D35 0.05190 -0.00013 0.00000 0.00041 0.00039 0.05229 D36 0.02659 -0.00019 0.00000 -0.00761 -0.00761 0.01898 D37 -3.10772 -0.00019 0.00000 -0.00657 -0.00657 -3.11429 D38 -0.00365 -0.00007 0.00000 -0.00539 -0.00539 -0.00904 D39 3.13835 -0.00003 0.00000 -0.00248 -0.00248 3.13587 D40 -3.13814 -0.00012 0.00000 -0.00882 -0.00883 3.13622 D41 0.00386 -0.00007 0.00000 -0.00591 -0.00592 -0.00205 D42 0.01032 -0.00003 0.00000 -0.00089 -0.00089 0.00943 D43 -3.13929 0.00005 0.00000 0.00247 0.00247 -3.13682 D44 -3.13169 -0.00008 0.00000 -0.00381 -0.00381 -3.13550 D45 0.00189 0.00000 0.00000 -0.00045 -0.00045 0.00143 D46 0.00163 0.00002 0.00000 0.00284 0.00285 0.00447 D47 3.13048 0.00009 0.00000 0.00484 0.00484 3.13532 D48 -3.13195 -0.00006 0.00000 -0.00052 -0.00052 -3.13246 D49 -0.00309 0.00001 0.00000 0.00148 0.00147 -0.00162 D50 -0.02031 0.00009 0.00000 0.00151 0.00150 -0.01881 D51 3.11392 0.00009 0.00000 0.00048 0.00047 3.11438 D52 3.13396 0.00002 0.00000 -0.00048 -0.00048 3.13348 D53 -0.01500 0.00002 0.00000 -0.00151 -0.00152 -0.01652 D54 -3.13480 0.00004 0.00000 0.00459 0.00459 -3.13021 D55 0.00741 0.00003 0.00000 0.00387 0.00387 0.01128 D56 0.02072 -0.00001 0.00000 -0.00211 -0.00211 0.01861 D57 -3.12026 -0.00002 0.00000 -0.00283 -0.00283 -3.12309 D58 3.14015 0.00000 0.00000 0.00052 0.00052 3.14067 D59 0.00035 -0.00000 0.00000 -0.00022 -0.00022 0.00013 D60 -0.00203 0.00001 0.00000 0.00121 0.00121 -0.00082 D61 3.14135 0.00000 0.00000 0.00047 0.00047 -3.14136 D62 3.14067 0.00001 0.00000 0.00042 0.00042 3.14109 D63 0.00054 0.00000 0.00000 -0.00049 -0.00049 0.00004 D64 -0.00030 -0.00000 0.00000 -0.00031 -0.00031 -0.00060 D65 -3.14043 -0.00001 0.00000 -0.00122 -0.00122 3.14153 D66 0.00260 -0.00001 0.00000 -0.00101 -0.00101 0.00159 D67 -3.13906 -0.00001 0.00000 -0.00088 -0.00088 -3.13994 D68 -3.14083 -0.00000 0.00000 -0.00025 -0.00025 -3.14108 D69 0.00069 -0.00000 0.00000 -0.00012 -0.00012 0.00058 D70 -0.00084 -0.00000 0.00000 -0.00010 -0.00010 -0.00093 D71 3.14124 0.00000 0.00000 0.00006 0.00006 3.14130 D72 3.14083 -0.00000 0.00000 -0.00023 -0.00023 3.14059 D73 -0.00028 -0.00000 0.00000 -0.00007 -0.00007 -0.00035 D74 -0.00148 0.00001 0.00000 0.00100 0.00100 -0.00049 D75 3.14122 0.00000 0.00000 0.00042 0.00042 -3.14155 D76 3.13963 0.00000 0.00000 0.00084 0.00084 3.14046 D77 -0.00086 -0.00000 0.00000 0.00026 0.00026 -0.00060 D78 0.00205 -0.00001 0.00000 -0.00079 -0.00079 0.00126 D79 -3.14097 -0.00000 0.00000 0.00011 0.00011 -3.14087 D80 -3.14065 -0.00000 0.00000 -0.00022 -0.00022 -3.14087 D81 -0.00049 0.00000 0.00000 0.00068 0.00068 0.00020 Item Value Threshold Converged? Maximum Force 0.020423 0.000450 NO RMS Force 0.002576 0.000300 NO Maximum Displacement 0.765858 0.001800 NO RMS Displacement 0.122630 0.001200 NO Predicted change in Energy=-8.232106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093981 -0.000539 -0.121780 2 7 0 0.383129 0.209791 1.220007 3 6 0 2.190006 0.877307 2.309007 4 6 0 2.001244 0.452275 3.470508 5 7 0 0.119260 -0.611575 3.305804 6 7 0 -0.111854 -0.440055 2.219827 7 6 0 2.332416 0.190804 4.847276 8 6 0 3.561069 -0.409923 5.157134 9 6 0 3.917698 -0.640012 6.479177 10 6 0 3.063478 -0.266778 7.512334 11 6 0 1.842077 0.329451 7.212474 12 6 0 1.471424 0.547707 5.892581 13 1 0 0.510697 0.988316 5.661841 14 1 0 1.168695 0.617700 8.011069 15 1 0 3.345400 -0.443100 8.543470 16 1 0 4.868261 -1.110010 6.702465 17 1 0 4.226591 -0.695124 4.352259 18 1 0 2.585864 1.377461 1.459169 19 6 0 0.694710 -1.074166 -0.895366 20 6 0 0.304666 -1.345739 -2.315368 21 6 0 1.010227 -2.330300 -3.016329 22 6 0 0.689527 -2.622500 -4.333007 23 6 0 -0.340687 -1.933084 -4.969652 24 6 0 -1.048334 -0.952090 -4.283480 25 6 0 -0.728634 -0.659496 -2.962551 26 1 0 -1.292227 0.107105 -2.446422 27 1 0 -1.849615 -0.414792 -4.776117 28 1 0 -0.591261 -2.161207 -5.998886 29 1 0 1.240629 -3.387501 -4.866642 30 1 0 1.807186 -2.854182 -2.504511 31 8 0 1.605104 -1.668209 -0.362978 32 1 0 -1.157554 -0.257617 -0.124178 33 1 0 -0.000944 0.948350 -0.659377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.439537 0.000000 3 C 3.449049 2.212759 0.000000 4 C 4.183246 2.782418 1.251146 0.000000 5 N 3.488146 2.257170 2.738314 2.168126 0.000000 6 N 2.382564 1.291103 2.653668 2.612593 1.123467 7 C 5.533130 4.117907 2.633320 1.439976 2.813896 8 C 6.433810 5.097481 3.413004 2.453802 3.913328 9 C 7.750815 6.393294 4.762089 3.730680 4.949671 10 C 8.265598 6.856001 5.398749 4.240487 5.146086 11 C 7.592660 6.168671 4.946229 3.747362 4.372150 12 C 6.238878 4.809523 3.669740 2.481179 3.140653 13 H 5.898622 4.511348 3.751519 2.703888 2.874680 14 H 8.253472 6.848505 5.798618 4.619220 4.975133 15 H 9.333368 7.926816 6.476645 5.323851 6.153821 16 H 8.510293 7.205249 5.515881 4.594133 5.859928 17 H 6.258340 5.040046 3.285589 2.654464 4.239366 18 H 3.402919 2.504534 1.062583 2.289811 3.667487 19 C 1.540501 2.494080 4.038833 4.806029 4.265555 20 C 2.603903 3.863250 5.466378 6.291867 5.671943 21 C 3.876271 4.979142 6.327703 7.127685 6.611898 22 C 5.022250 6.241131 7.656137 8.489387 7.919624 23 C 5.224697 6.589970 8.202535 9.078044 8.392920 24 C 4.374470 5.804087 7.569308 8.449645 7.686120 25 C 2.984458 4.414235 6.218484 7.076194 6.325621 26 H 2.617506 4.032377 5.944179 6.780572 5.966313 27 H 4.991664 6.428745 8.257545 9.142634 8.320615 28 H 6.281413 7.660515 9.273031 10.159764 9.459569 29 H 5.980503 7.122016 8.401181 9.210347 8.703568 30 H 4.175538 5.028708 6.102501 6.831630 6.452762 31 O 2.392946 2.743346 3.736478 4.398749 4.096848 32 H 1.094204 2.097382 4.291224 4.837740 3.676998 33 H 1.094558 2.055497 3.690069 4.616362 4.262683 6 7 8 9 10 6 N 0.000000 7 C 3.643615 0.000000 8 C 4.703089 1.402310 0.000000 9 C 5.866799 2.422081 1.388497 0.000000 10 C 6.174414 2.801136 2.411443 1.391549 0.000000 11 C 5.416319 2.419466 2.779574 2.405366 1.391843 12 C 4.119656 1.400481 2.413411 2.781910 2.412803 13 H 3.778264 2.149000 3.393313 3.863567 3.393564 14 H 6.024710 3.397951 3.863212 3.389033 2.149707 15 H 7.207016 3.884562 3.393359 2.151186 1.083426 16 H 6.733827 3.400640 2.141709 1.083663 2.150388 17 H 4.840912 2.148909 1.082627 2.149938 3.394464 18 H 3.340605 3.598841 4.221458 5.571755 6.290663 19 C 3.279797 6.104111 6.729784 8.059779 8.772249 20 C 4.643462 7.601066 8.204766 9.533943 10.264449 21 C 5.678857 8.363040 8.774972 10.073485 10.923676 22 C 6.953050 9.741219 10.158938 11.456643 12.308418 23 C 7.346435 10.393674 10.958809 12.283386 13.044726 24 C 6.590309 9.803386 10.519777 11.857219 12.510710 25 C 5.223563 8.431277 9.186572 10.523070 11.147087 26 H 4.844227 8.145125 9.035256 10.361844 10.876063 27 H 7.208584 10.510272 11.311277 12.648884 13.235045 28 H 8.410674 11.476893 12.031859 13.354655 14.124413 29 H 7.793246 10.409441 10.711045 11.976769 12.895764 30 H 5.641816 7.974746 8.231118 9.490177 10.421617 31 O 3.335744 5.579575 5.990051 7.295229 8.130891 32 H 2.573156 6.090675 7.083844 8.337188 8.725451 33 H 3.198403 6.028405 6.954469 8.296843 8.811587 11 12 13 14 15 11 C 0.000000 12 C 1.388213 0.000000 13 H 2.147356 1.081838 0.000000 14 H 1.083644 2.141153 2.467628 0.000000 15 H 2.151364 3.394215 4.288156 2.479273 0.000000 16 H 3.389683 3.865545 4.947144 4.287681 2.480559 17 H 3.862187 3.392368 4.284489 4.945818 4.290252 18 H 5.895087 4.646031 4.703212 6.746332 7.353819 19 C 8.308048 7.022107 6.876385 9.078087 9.824257 20 C 9.795389 8.503933 8.314212 10.546892 11.312611 21 C 10.601634 9.373596 9.304482 11.415748 11.943346 22 C 11.972489 10.734254 10.628592 12.771245 13.326931 23 C 12.581244 11.288320 11.058394 13.314798 14.085871 24 C 11.922825 10.590126 10.252081 12.591083 13.568147 25 C 10.541237 9.203855 8.867433 11.209434 12.207911 26 H 10.157143 8.796070 8.352903 10.755275 11.941023 27 H 12.566176 11.215026 10.793088 13.179088 14.296866 28 H 13.662523 12.369312 12.128742 14.390921 15.163420 29 H 12.652371 11.458621 11.424952 13.486372 13.889948 30 H 10.225288 9.066241 9.117839 11.092297 11.412156 31 O 7.838001 6.637783 6.674826 8.691403 9.157201 32 H 7.947886 6.615244 6.149262 8.506459 9.769295 33 H 8.108377 6.727297 6.342016 8.755227 9.890730 16 17 18 19 20 16 H 0.000000 17 H 2.471302 0.000000 18 H 6.236104 3.918872 0.000000 19 C 8.668728 6.336831 3.889830 0.000000 20 C 10.109563 7.762863 5.183320 1.497428 0.000000 21 C 10.527511 8.204565 6.021645 2.485137 1.399472 22 C 11.896683 9.573894 7.290068 3.770244 2.418493 23 C 12.808157 10.454214 7.800907 4.290640 2.794044 24 C 12.478862 10.122591 7.184165 3.812140 2.420544 25 C 11.177688 8.835268 5.889541 2.543837 1.399100 26 H 11.096625 8.793349 5.648631 2.783719 2.162867 27 H 13.318071 10.969326 7.859036 4.687066 3.400423 28 H 13.864909 11.511182 8.845275 5.374132 3.877626 29 H 12.336567 10.057485 8.033082 4.628237 3.399091 30 H 9.858028 7.584876 5.850119 2.644883 2.137462 31 O 7.802580 5.482020 3.682148 1.210431 2.367901 32 H 9.145494 7.015620 4.381056 2.166187 2.850159 33 H 9.063261 6.759405 3.371046 2.151789 2.845795 21 22 23 24 25 21 C 0.000000 22 C 1.386315 0.000000 23 C 2.407949 1.393540 0.000000 24 C 2.782589 2.410992 1.390664 0.000000 25 C 2.412076 2.782574 2.408523 1.390206 0.000000 26 H 3.401033 3.864880 3.381492 2.134517 1.082453 27 H 3.865840 3.393754 2.149309 1.083251 2.146043 28 H 3.389543 2.151364 1.083582 2.147906 3.390183 29 H 2.143459 1.083377 2.150930 3.392736 3.865950 30 H 1.082384 2.155513 3.396866 3.864800 3.384793 31 O 2.798663 4.184505 5.007765 4.787890 3.636154 32 H 4.166512 5.169006 5.191636 4.218295 2.898593 33 H 4.162600 5.169457 5.195822 4.224077 2.901605 26 27 28 29 30 26 H 0.000000 27 H 2.451640 0.000000 28 H 4.272774 2.475598 0.000000 29 H 4.948242 4.288917 2.478225 0.000000 30 H 4.287068 4.948031 4.294580 2.486982 0.000000 31 O 3.985851 5.742990 6.068816 4.834439 2.456325 32 H 2.354565 4.705761 6.201334 6.167530 4.604109 33 H 2.359795 4.714159 6.207108 6.167835 4.597075 31 32 33 31 O 0.000000 32 H 3.111121 0.000000 33 H 3.084416 1.754577 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558807 1.161121 0.286653 2 7 0 0.123851 1.057748 0.336464 3 6 0 -1.481314 0.061937 1.488899 4 6 0 -2.474577 0.145036 0.732665 5 7 0 -1.669908 1.113197 -1.032538 6 7 0 -0.601696 1.252410 -0.713599 7 6 0 -3.831675 -0.086939 0.310759 8 6 0 -4.347019 -1.390848 0.337488 9 6 0 -5.663331 -1.634378 -0.031215 10 6 0 -6.489260 -0.584587 -0.421330 11 6 0 -5.984601 0.712206 -0.450879 12 6 0 -4.664904 0.961294 -0.099466 13 1 0 -4.268392 1.966700 -0.147551 14 1 0 -6.619631 1.534411 -0.759097 15 1 0 -7.517379 -0.775968 -0.704446 16 1 0 -6.045530 -2.648191 -0.010461 17 1 0 -3.704468 -2.205717 0.646030 18 1 0 -0.850067 -0.111023 2.325974 19 6 0 2.263616 -0.177382 -0.004552 20 6 0 3.760547 -0.189901 -0.041056 21 6 0 4.403347 -1.401519 -0.319110 22 6 0 5.787221 -1.468971 -0.366139 23 6 0 6.549733 -0.325910 -0.133889 24 6 0 5.922134 0.883536 0.144149 25 6 0 4.534398 0.952600 0.189870 26 1 0 4.065826 1.903847 0.407295 27 1 0 6.512615 1.773512 0.325005 28 1 0 7.631421 -0.378575 -0.170357 29 1 0 6.275434 -2.411316 -0.583715 30 1 0 3.793568 -2.278093 -0.496146 31 8 0 1.616230 -1.183347 -0.189124 32 1 0 1.873101 1.906109 -0.450568 33 1 0 1.899197 1.523825 1.261659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3880972 0.1080682 0.1035007 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1291.7549842798 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.41D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.94D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999276 0.038041 0.000330 0.000142 Ang= 4.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.076910924 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0040 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 -0.002075160 -0.003877890 -0.001725611 2 7 -0.009482810 -0.007427978 0.024361605 3 6 -0.007273474 -0.013077545 0.035971886 4 6 0.010286129 0.013922395 -0.033088114 5 7 0.009227210 -0.012090172 0.066212016 6 7 -0.002285733 0.021980646 -0.090805637 7 6 0.001911367 0.001064043 0.000280868 8 6 -0.000013318 0.000028509 0.000406033 9 6 0.000043375 -0.000042406 -0.000052507 10 6 -0.000080282 0.000117764 -0.000007138 11 6 -0.000074831 -0.000360214 0.000211461 12 6 -0.000119343 -0.000607989 -0.000416120 13 1 -0.000000792 0.000475212 -0.000139234 14 1 0.000000799 0.000002311 0.000012030 15 1 -0.000000352 0.000017189 -0.000002000 16 1 0.000019629 0.000005921 0.000022544 17 1 0.000050408 0.000034890 0.000041381 18 1 0.000279816 0.000093941 -0.000505995 19 6 -0.000563631 -0.000051347 -0.000000832 20 6 0.000262707 0.000180169 -0.000012988 21 6 -0.000000767 -0.000018308 -0.000044884 22 6 0.000017382 -0.000005312 0.000005039 23 6 -0.000020870 -0.000013669 0.000005745 24 6 0.000018970 -0.000019786 0.000012513 25 6 -0.000060158 0.000012870 -0.000035693 26 1 0.000022454 -0.000058505 -0.000018527 27 1 -0.000000082 0.000000224 0.000000162 28 1 0.000003786 -0.000000445 -0.000003739 29 1 0.000003024 0.000003263 -0.000006011 30 1 -0.000000388 0.000003212 -0.000000630 31 8 -0.000410073 -0.000699939 -0.000261155 32 1 0.000207982 0.000434670 -0.001004753 33 1 0.000107027 -0.000025724 0.000588283 ------------------------------------------------------------------- Cartesian Forces: Max 0.090805637 RMS 0.013116342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065196889 RMS 0.006263900 Search for a saddle point. Step number 9 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07457 -0.02461 0.00127 0.00149 0.00324 Eigenvalues --- 0.00340 0.00600 0.01117 0.01308 0.01454 Eigenvalues --- 0.01579 0.01683 0.01700 0.01751 0.01775 Eigenvalues --- 0.02167 0.02168 0.02283 0.02343 0.02365 Eigenvalues --- 0.02452 0.02500 0.02624 0.02695 0.02795 Eigenvalues --- 0.02814 0.02828 0.02846 0.03146 0.03336 Eigenvalues --- 0.04494 0.04929 0.05313 0.09771 0.10590 Eigenvalues --- 0.10931 0.10938 0.11395 0.11446 0.11557 Eigenvalues --- 0.11869 0.12099 0.12385 0.12433 0.12740 Eigenvalues --- 0.12787 0.14341 0.17447 0.18269 0.18612 Eigenvalues --- 0.19183 0.19296 0.19399 0.19595 0.19668 Eigenvalues --- 0.20263 0.21176 0.21991 0.23465 0.26740 Eigenvalues --- 0.28396 0.29275 0.29602 0.31907 0.32054 Eigenvalues --- 0.33210 0.34157 0.34502 0.35339 0.35522 Eigenvalues --- 0.35566 0.35587 0.35713 0.35778 0.35812 Eigenvalues --- 0.36339 0.36434 0.36916 0.38162 0.40931 Eigenvalues --- 0.41215 0.41839 0.41863 0.45505 0.45512 Eigenvalues --- 0.45822 0.45969 0.46808 0.49471 0.50449 Eigenvalues --- 0.50468 0.81541 0.82200 Eigenvectors required to have negative eigenvalues: R5 R9 A17 R6 A15 1 0.74044 0.52984 0.22919 -0.11811 -0.11470 A9 A14 A12 R7 A16 1 -0.10807 0.10543 0.09940 -0.08183 -0.07581 RFO step: Lambda0=4.925594866D-04 Lambda=-3.26232399D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.12218724 RMS(Int)= 0.00504408 Iteration 2 RMS(Cart)= 0.01408049 RMS(Int)= 0.00093094 Iteration 3 RMS(Cart)= 0.00012751 RMS(Int)= 0.00093011 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00093011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72033 0.00376 0.00000 0.02670 0.02670 2.74703 R2 2.91113 0.00027 0.00000 -0.00313 -0.00313 2.90800 R3 2.06775 -0.00030 0.00000 0.00006 0.00006 2.06780 R4 2.06842 -0.00030 0.00000 -0.00629 -0.00629 2.06212 R5 4.18151 0.00454 0.00000 -0.09152 -0.09036 4.09115 R6 2.43983 -0.03101 0.00000 -0.04058 -0.04018 2.39965 R7 2.36432 -0.03338 0.00000 -0.05743 -0.05753 2.30680 R8 2.00799 0.00055 0.00000 0.00093 0.00093 2.00892 R9 4.09717 0.00316 0.00000 -0.13103 -0.13218 3.96499 R10 2.72116 0.00061 0.00000 0.00523 0.00523 2.72639 R11 2.12305 0.06520 0.00000 0.19245 0.19205 2.31509 R12 2.64998 0.00014 0.00000 -0.00338 -0.00338 2.64660 R13 2.64653 -0.00024 0.00000 -0.00158 -0.00158 2.64495 R14 2.62388 0.00003 0.00000 0.00129 0.00129 2.62517 R15 2.04587 -0.00001 0.00000 -0.00006 -0.00006 2.04581 R16 2.62965 0.00006 0.00000 -0.00081 -0.00081 2.62883 R17 2.04783 0.00002 0.00000 -0.00008 -0.00008 2.04775 R18 2.63020 -0.00010 0.00000 0.00007 0.00008 2.63028 R19 2.04738 -0.00000 0.00000 -0.00009 -0.00009 2.04729 R20 2.62334 0.00016 0.00000 -0.00015 -0.00015 2.62320 R21 2.04779 0.00001 0.00000 -0.00013 -0.00013 2.04766 R22 2.04438 0.00022 0.00000 0.00157 0.00157 2.04595 R23 2.82973 0.00001 0.00000 -0.00084 -0.00084 2.82889 R24 2.28738 -0.00008 0.00000 0.00035 0.00035 2.28773 R25 2.64462 0.00005 0.00000 0.00003 0.00003 2.64465 R26 2.64392 0.00002 0.00000 0.00010 0.00010 2.64402 R27 2.61976 -0.00001 0.00000 -0.00010 -0.00010 2.61965 R28 2.04541 -0.00000 0.00000 -0.00002 -0.00002 2.04539 R29 2.63341 -0.00001 0.00000 0.00005 0.00005 2.63346 R30 2.04729 0.00000 0.00000 -0.00003 -0.00003 2.04726 R31 2.62797 -0.00001 0.00000 0.00002 0.00002 2.62799 R32 2.04767 0.00000 0.00000 -0.00001 -0.00001 2.04767 R33 2.62711 0.00000 0.00000 -0.00012 -0.00012 2.62699 R34 2.04705 0.00000 0.00000 -0.00002 -0.00002 2.04702 R35 2.04554 -0.00006 0.00000 -0.00005 -0.00005 2.04549 A1 1.98254 0.00155 0.00000 0.00863 0.00863 1.99117 A2 1.93748 0.00076 0.00000 0.00106 0.00106 1.93854 A3 1.87860 -0.00140 0.00000 -0.01702 -0.01708 1.86152 A4 1.91006 -0.00139 0.00000 -0.00897 -0.00895 1.90111 A5 1.89022 0.00044 0.00000 0.01639 0.01643 1.90666 A6 1.86003 -0.00005 0.00000 -0.00021 -0.00022 1.85982 A7 2.45505 0.00201 0.00000 0.04511 0.03837 2.49342 A8 2.11906 -0.00400 0.00000 -0.08905 -0.09044 2.02861 A9 1.65468 0.00183 0.00000 -0.00213 -0.00251 1.65217 A10 1.80411 0.01104 0.00000 0.04663 0.04792 1.85204 A11 1.62341 -0.00568 0.00000 -0.05092 -0.05185 1.57156 A12 2.85280 -0.00540 0.00000 0.00332 0.00287 2.85566 A13 1.79992 0.00313 0.00000 0.00305 0.00252 1.80244 A14 2.72528 -0.00271 0.00000 0.00354 0.00366 2.72894 A15 1.75500 -0.00042 0.00000 -0.00811 -0.00793 1.74708 A16 1.74882 -0.00936 0.00000 0.00297 0.00147 1.75029 A17 2.41362 -0.00667 0.00000 -0.05320 -0.05258 2.36104 A18 2.08352 0.00116 0.00000 0.00941 0.00941 2.09293 A19 2.12464 -0.00109 0.00000 -0.01219 -0.01218 2.11246 A20 2.07476 -0.00006 0.00000 0.00277 0.00277 2.07752 A21 2.10182 0.00000 0.00000 -0.00244 -0.00244 2.09938 A22 2.07965 0.00005 0.00000 0.00448 0.00448 2.08414 A23 2.10171 -0.00005 0.00000 -0.00204 -0.00204 2.09967 A24 2.09995 -0.00000 0.00000 0.00086 0.00086 2.10081 A25 2.08674 0.00002 0.00000 -0.00077 -0.00077 2.08597 A26 2.09649 -0.00002 0.00000 -0.00009 -0.00009 2.09640 A27 2.08706 0.00001 0.00000 0.00040 0.00039 2.08745 A28 2.09813 0.00000 0.00000 -0.00021 -0.00021 2.09792 A29 2.09799 -0.00001 0.00000 -0.00018 -0.00018 2.09781 A30 2.10191 -0.00006 0.00000 -0.00142 -0.00142 2.10049 A31 2.09496 0.00002 0.00000 0.00074 0.00074 2.09570 A32 2.08627 0.00004 0.00000 0.00071 0.00071 2.08698 A33 2.10069 0.00012 0.00000 -0.00010 -0.00011 2.10059 A34 2.08352 -0.00017 0.00000 -0.00041 -0.00041 2.08312 A35 2.09894 0.00005 0.00000 0.00052 0.00052 2.09946 A36 2.05923 -0.00003 0.00000 -0.00022 -0.00024 2.05899 A37 2.10160 0.00061 0.00000 0.00065 0.00063 2.10224 A38 2.12233 -0.00058 0.00000 -0.00036 -0.00038 2.12195 A39 2.06150 -0.00007 0.00000 0.00034 0.00034 2.06184 A40 2.14370 0.00012 0.00000 -0.00069 -0.00069 2.14300 A41 2.07799 -0.00005 0.00000 0.00035 0.00035 2.07834 A42 2.10293 0.00004 0.00000 -0.00029 -0.00029 2.10264 A43 2.06562 -0.00002 0.00000 0.00022 0.00022 2.06585 A44 2.11463 -0.00002 0.00000 0.00007 0.00007 2.11470 A45 2.09515 -0.00001 0.00000 0.00002 0.00002 2.09517 A46 2.09322 0.00001 0.00000 -0.00000 -0.00000 2.09322 A47 2.09482 0.00000 0.00000 -0.00002 -0.00002 2.09480 A48 2.09411 -0.00001 0.00000 0.00018 0.00018 2.09429 A49 2.09525 0.00000 0.00000 -0.00012 -0.00012 2.09513 A50 2.09382 0.00001 0.00000 -0.00006 -0.00006 2.09376 A51 2.09471 0.00002 0.00000 -0.00009 -0.00009 2.09462 A52 2.09659 -0.00001 0.00000 0.00001 0.00001 2.09660 A53 2.09189 -0.00001 0.00000 0.00008 0.00008 2.09197 A54 2.10149 0.00000 0.00000 -0.00018 -0.00018 2.10131 A55 2.10754 -0.00001 0.00000 -0.00028 -0.00028 2.10726 A56 2.07416 0.00000 0.00000 0.00045 0.00045 2.07461 D1 1.08695 0.00054 0.00000 0.01247 0.01360 1.10055 D2 -1.60376 0.00117 0.00000 0.20624 0.20503 -1.39873 D3 -3.03499 0.00047 0.00000 0.00791 0.00907 -3.02592 D4 0.55748 0.00110 0.00000 0.20168 0.20050 0.75798 D5 -1.00559 -0.00001 0.00000 -0.00173 -0.00051 -1.00610 D6 2.58688 0.00063 0.00000 0.19204 0.19092 2.77780 D7 -3.11298 0.00073 0.00000 0.05657 0.05653 -3.05645 D8 0.02148 0.00088 0.00000 0.06765 0.06762 0.08910 D9 0.99413 -0.00032 0.00000 0.05582 0.05581 1.04994 D10 -2.15460 -0.00018 0.00000 0.06691 0.06690 -2.08770 D11 -1.02704 0.00025 0.00000 0.05185 0.05189 -0.97515 D12 2.10741 0.00039 0.00000 0.06293 0.06298 2.17040 D13 -2.82922 0.00058 0.00000 0.14939 0.15273 -2.67649 D14 0.35324 0.00126 0.00000 0.15622 0.15971 0.51295 D15 -0.07008 -0.00099 0.00000 -0.03342 -0.03423 -0.10431 D16 3.11237 -0.00031 0.00000 -0.02658 -0.02725 3.08512 D17 2.95306 0.00026 0.00000 -0.07485 -0.06796 2.88510 D18 0.09233 -0.00003 0.00000 0.02468 0.02251 0.11485 D19 0.03990 0.00005 0.00000 0.02307 0.02434 0.06425 D20 3.05945 0.00021 0.00000 -0.00864 -0.00816 3.05129 D21 3.03776 0.00022 0.00000 -0.00312 -0.00231 3.03545 D22 -0.22588 0.00038 0.00000 -0.03483 -0.03481 -0.26069 D23 -0.01076 0.00008 0.00000 -0.01409 -0.01482 -0.02557 D24 -3.10225 0.00031 0.00000 -0.00160 -0.00217 -3.10442 D25 -0.85899 -0.00005 0.00000 -0.14102 -0.14064 -0.99963 D26 2.25749 0.00018 0.00000 -0.14110 -0.14073 2.11676 D27 2.16171 0.00022 0.00000 -0.17215 -0.17252 1.98919 D28 -1.00499 0.00045 0.00000 -0.17224 -0.17261 -1.17760 D29 -0.07241 -0.00041 0.00000 -0.01464 -0.01271 -0.08513 D30 3.11208 0.00020 0.00000 0.00601 0.00601 3.11809 D31 -0.03313 0.00019 0.00000 0.00729 0.00729 -0.02584 D32 -0.00512 -0.00001 0.00000 0.00631 0.00631 0.00119 D33 3.13285 -0.00002 0.00000 0.00759 0.00760 3.14044 D34 -3.09763 -0.00030 0.00000 -0.00658 -0.00659 -3.10421 D35 0.05229 -0.00038 0.00000 -0.00819 -0.00820 0.04409 D36 0.01898 -0.00005 0.00000 -0.00657 -0.00658 0.01240 D37 -3.11429 -0.00014 0.00000 -0.00818 -0.00819 -3.12248 D38 -0.00904 0.00005 0.00000 -0.00227 -0.00227 -0.01131 D39 3.13587 0.00002 0.00000 -0.00182 -0.00182 3.13405 D40 3.13622 0.00005 0.00000 -0.00358 -0.00358 3.13264 D41 -0.00205 0.00003 0.00000 -0.00313 -0.00313 -0.00518 D42 0.00943 -0.00002 0.00000 -0.00161 -0.00160 0.00783 D43 -3.13682 -0.00001 0.00000 0.00052 0.00052 -3.13630 D44 -3.13550 0.00001 0.00000 -0.00206 -0.00205 -3.13756 D45 0.00143 0.00002 0.00000 0.00007 0.00007 0.00150 D46 0.00447 -0.00005 0.00000 0.00134 0.00133 0.00581 D47 3.13532 0.00004 0.00000 0.00457 0.00456 3.13988 D48 -3.13246 -0.00006 0.00000 -0.00079 -0.00079 -3.13325 D49 -0.00162 0.00003 0.00000 0.00244 0.00244 0.00083 D50 -0.01881 0.00008 0.00000 0.00283 0.00282 -0.01599 D51 3.11438 0.00017 0.00000 0.00445 0.00445 3.11883 D52 3.13348 -0.00001 0.00000 -0.00039 -0.00039 3.13309 D53 -0.01652 0.00008 0.00000 0.00123 0.00123 -0.01528 D54 -3.13021 0.00004 0.00000 0.00440 0.00440 -3.12581 D55 0.01128 0.00002 0.00000 0.00306 0.00306 0.01434 D56 0.01861 -0.00010 0.00000 -0.00683 -0.00683 0.01178 D57 -3.12309 -0.00013 0.00000 -0.00817 -0.00817 -3.13126 D58 3.14067 -0.00002 0.00000 0.00015 0.00015 3.14082 D59 0.00013 -0.00002 0.00000 -0.00046 -0.00046 -0.00034 D60 -0.00082 0.00001 0.00000 0.00144 0.00144 0.00062 D61 -3.14136 0.00000 0.00000 0.00082 0.00082 -3.14054 D62 3.14109 0.00002 0.00000 0.00098 0.00098 -3.14111 D63 0.00004 0.00001 0.00000 -0.00075 -0.00075 -0.00071 D64 -0.00060 -0.00000 0.00000 -0.00037 -0.00037 -0.00097 D65 3.14153 -0.00002 0.00000 -0.00210 -0.00210 3.13943 D66 0.00159 -0.00001 0.00000 -0.00133 -0.00133 0.00027 D67 -3.13994 -0.00000 0.00000 -0.00099 -0.00099 -3.14093 D68 -3.14108 -0.00001 0.00000 -0.00070 -0.00070 3.14141 D69 0.00058 -0.00000 0.00000 -0.00036 -0.00036 0.00022 D70 -0.00093 0.00001 0.00000 0.00013 0.00013 -0.00080 D71 3.14130 0.00000 0.00000 0.00029 0.00029 3.14159 D72 3.14059 0.00000 0.00000 -0.00021 -0.00021 3.14039 D73 -0.00035 -0.00000 0.00000 -0.00005 -0.00005 -0.00040 D74 -0.00049 -0.00000 0.00000 0.00093 0.00093 0.00045 D75 -3.14155 0.00000 0.00000 0.00071 0.00071 -3.14083 D76 3.14046 0.00000 0.00000 0.00078 0.00078 3.14124 D77 -0.00060 0.00000 0.00000 0.00056 0.00056 -0.00004 D78 0.00126 -0.00000 0.00000 -0.00081 -0.00081 0.00045 D79 -3.14087 0.00001 0.00000 0.00089 0.00089 -3.13998 D80 -3.14087 -0.00000 0.00000 -0.00059 -0.00059 -3.14146 D81 0.00020 0.00001 0.00000 0.00111 0.00111 0.00131 Item Value Threshold Converged? Maximum Force 0.065197 0.000450 NO RMS Force 0.006264 0.000300 NO Maximum Displacement 0.542456 0.001800 NO RMS Displacement 0.128213 0.001200 NO Predicted change in Energy=-1.831250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166102 0.047488 -0.120904 2 7 0 0.290122 0.328190 1.230468 3 6 0 1.992769 1.035481 2.365242 4 6 0 1.892038 0.535592 3.474333 5 7 0 0.205212 -0.699210 3.294754 6 7 0 -0.115012 -0.464839 2.135711 7 6 0 2.296218 0.217343 4.822243 8 6 0 3.510771 -0.441758 5.050061 9 6 0 3.920643 -0.727043 6.346376 10 6 0 3.136012 -0.349360 7.431235 11 6 0 1.929891 0.309560 7.211158 12 6 0 1.506164 0.583608 5.917994 13 1 0 0.557915 1.077379 5.747160 14 1 0 1.311945 0.605810 8.050509 15 1 0 3.460609 -0.568856 8.441266 16 1 0 4.859325 -1.243758 6.507995 17 1 0 4.126195 -0.728819 4.206932 18 1 0 2.298809 1.628694 1.537858 19 6 0 0.622281 -1.067011 -0.831110 20 6 0 0.299386 -1.351180 -2.264969 21 6 0 1.000843 -2.376976 -2.908610 22 6 0 0.740098 -2.681774 -4.235571 23 6 0 -0.225957 -1.965118 -4.939251 24 6 0 -0.929776 -0.944067 -4.309917 25 6 0 -0.669460 -0.637801 -2.979152 26 1 0 -1.229247 0.159441 -2.507247 27 1 0 -1.681658 -0.386093 -4.854658 28 1 0 -0.429742 -2.203393 -5.976479 29 1 0 1.287881 -3.478030 -4.725045 30 1 0 1.747028 -2.921946 -2.344920 31 8 0 1.472598 -1.691193 -0.237018 32 1 0 -1.230006 -0.208118 -0.131804 33 1 0 -0.063526 0.976028 -0.684880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.453664 0.000000 3 C 3.437700 2.164943 0.000000 4 C 4.171321 2.764793 1.220704 0.000000 5 N 3.515985 2.307387 2.658666 2.098182 0.000000 6 N 2.314606 1.269840 2.597381 2.611709 1.225093 7 C 5.525086 4.115526 2.607352 1.442742 2.746925 8 C 6.363775 5.055164 3.419768 2.461388 3.751547 9 C 7.689414 6.361345 4.761577 3.736056 4.808077 10 C 8.252045 6.856214 5.374855 4.241189 5.081580 11 C 7.630269 6.201439 4.900389 3.743846 4.396630 12 C 6.289053 4.849422 3.614280 2.474406 3.196794 13 H 6.001588 4.586230 3.673954 2.690569 3.048765 14 H 8.322760 6.901750 5.741986 4.613331 5.054221 15 H 9.318995 7.927943 6.453411 5.324532 6.091075 16 H 8.418107 7.155482 5.529418 4.601519 5.681745 17 H 6.144643 4.969111 3.325069 2.669625 4.025799 18 H 3.365634 2.412597 1.063074 2.260590 3.590121 19 C 1.538846 2.511378 4.063912 4.766284 4.163169 20 C 2.601916 3.877944 5.477458 6.247882 5.598611 21 C 3.874415 4.995499 6.359426 7.072428 6.475310 22 C 5.020015 6.256192 7.678405 8.433329 7.805283 23 C 5.222130 6.602351 8.202559 9.029278 8.341898 24 C 4.371980 5.814005 7.551002 8.411098 7.692799 25 C 2.982042 4.424346 6.200798 7.041704 6.334881 26 H 2.614851 4.038252 5.906775 6.757457 6.038060 27 H 4.989322 6.436372 8.224916 9.110044 8.370856 28 H 6.278832 7.672496 9.270554 10.109923 9.413898 29 H 5.978416 7.137995 8.434502 9.148988 8.556354 30 H 4.174189 5.046717 6.156886 6.770473 6.254892 31 O 2.392035 2.762186 3.804877 4.348406 3.881200 32 H 1.094233 2.110498 4.262401 4.827473 3.747308 33 H 1.091227 2.052637 3.679013 4.617063 4.326214 6 7 8 9 10 6 N 0.000000 7 C 3.673807 0.000000 8 C 4.651911 1.400520 0.000000 9 C 5.838233 2.419423 1.389178 0.000000 10 C 6.214907 2.798793 2.412254 1.391118 0.000000 11 C 5.526435 2.418597 2.781007 2.405304 1.391882 12 C 4.246542 1.399645 2.413117 2.780472 2.411790 13 H 3.984198 2.148681 3.393094 3.863023 3.393859 14 H 6.177972 3.397264 3.864573 3.389082 2.150133 15 H 7.249546 3.882170 3.393957 2.150632 1.083377 16 H 6.668404 3.397954 2.141815 1.083622 2.149913 17 H 4.727312 2.150034 1.082597 2.149296 3.394198 18 H 3.250668 3.574787 4.253374 5.594791 6.272599 19 C 3.115804 6.034238 6.581982 7.906395 8.666037 20 C 4.508138 7.528358 8.040503 9.362601 10.152165 21 C 5.508772 8.256789 8.566519 9.843895 10.750933 22 C 6.799945 9.636928 9.945715 11.221160 12.136511 23 C 7.233135 10.315584 10.773584 12.086873 12.920620 24 C 6.514569 9.754602 10.372076 11.710262 12.439411 25 C 5.147733 8.389773 9.054337 10.394349 11.087875 26 H 4.815424 8.133492 8.941036 10.280753 10.866821 27 H 7.164205 10.479983 11.183375 12.528575 13.196759 28 H 8.302364 11.397509 11.841266 13.151358 13.997100 29 H 7.623477 10.287042 10.474392 11.707934 12.687762 30 H 5.438807 7.843785 7.996741 9.223927 10.203954 31 O 3.107136 5.469642 5.802452 7.089682 7.960500 32 H 2.539831 6.095725 7.027182 8.292484 8.733935 33 H 3.167725 6.039238 6.904728 8.259093 8.824116 11 12 13 14 15 11 C 0.000000 12 C 1.388135 0.000000 13 H 2.148291 1.082669 0.000000 14 H 1.083574 2.141456 2.469080 0.000000 15 H 2.151250 3.393365 4.288815 2.479776 0.000000 16 H 3.389516 3.864072 4.946582 4.287675 2.479805 17 H 3.863593 3.393340 4.285706 4.947153 4.289309 18 H 5.836313 4.572317 4.588343 6.665945 7.337305 19 C 8.263345 7.004013 6.919262 9.064057 9.709851 20 C 9.757744 8.494739 8.376094 10.548183 11.190568 21 C 10.511437 9.323591 9.330119 11.362046 11.753273 22 C 11.890807 10.693197 10.668615 12.731182 13.136506 23 C 12.548079 11.286099 11.138700 13.330743 13.949142 24 C 11.936685 10.624395 10.365533 12.657313 13.491068 25 C 10.559192 9.240368 8.977573 11.275015 12.144471 26 H 10.220083 8.868319 8.495399 10.868447 11.932942 27 H 12.613926 11.276195 10.934166 13.284912 14.256855 28 H 13.630721 12.369058 12.214035 14.411159 15.022580 29 H 12.539177 11.393807 11.443413 13.412424 13.657810 30 H 10.089335 8.979013 9.104414 10.986324 11.172072 31 O 7.725766 6.562014 6.656729 8.601462 8.973541 32 H 8.010745 6.686817 6.277849 8.606640 9.779035 33 H 8.171004 6.798226 6.462787 8.850763 9.904178 16 17 18 19 20 16 H 0.000000 17 H 2.469318 0.000000 18 H 6.285656 4.002645 0.000000 19 C 8.476216 6.146028 3.961008 0.000000 20 C 9.887844 7.544356 5.228655 1.496985 0.000000 21 C 10.239361 7.944507 6.123821 2.485020 1.399491 22 C 11.595694 9.303523 7.371716 3.769840 2.418260 23 C 12.546709 10.204036 7.825783 4.289864 2.793688 24 C 12.273171 9.906861 7.158166 3.811311 2.420412 25 C 10.997300 8.639815 5.860973 2.543010 1.399154 26 H 10.968786 8.634233 5.564959 2.782405 2.162729 27 H 13.138871 10.768521 7.795367 4.686227 3.400356 28 H 13.592543 11.253124 8.865390 5.373354 3.877267 29 H 11.997015 9.767006 8.143990 4.628042 3.398910 30 H 9.532933 7.307326 6.007392 2.645272 2.137607 31 O 7.560775 5.264641 3.854149 1.210614 2.367407 32 H 9.068596 6.912645 4.314417 2.158169 2.862870 33 H 8.994407 6.662589 3.308650 2.160028 2.836244 21 22 23 24 25 21 C 0.000000 22 C 1.386260 0.000000 23 C 2.407939 1.393566 0.000000 24 C 2.782837 2.411148 1.390672 0.000000 25 C 2.412389 2.782673 2.408413 1.390143 0.000000 26 H 3.401148 3.864961 3.381565 2.134720 1.082428 27 H 3.866075 3.393866 2.149312 1.083238 2.146025 28 H 3.389473 2.151310 1.083579 2.147874 3.390061 29 H 2.143396 1.083363 2.150929 3.392831 3.866036 30 H 1.082372 2.155494 3.396873 3.865036 3.385112 31 O 2.798259 4.184045 5.007107 4.787285 3.635567 32 H 4.170286 5.180848 5.216005 4.253044 2.933638 33 H 4.161789 5.160691 5.174591 4.192618 2.869718 26 27 28 29 30 26 H 0.000000 27 H 2.452064 0.000000 28 H 4.272910 2.475551 0.000000 29 H 4.948309 4.288944 2.478108 0.000000 30 H 4.287133 4.948255 4.294516 2.486974 0.000000 31 O 3.984815 5.742405 6.068167 4.834179 2.456280 32 H 2.403712 4.747738 6.227501 6.174945 4.596246 33 H 2.312302 4.675550 6.184161 6.163430 4.607389 31 32 33 31 O 0.000000 32 H 3.084583 0.000000 33 H 3.110358 1.751791 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570019 1.263928 0.177246 2 7 0 0.120233 1.225175 0.276040 3 6 0 -1.507847 0.452237 1.475583 4 6 0 -2.461599 0.342209 0.721681 5 7 0 -1.665813 0.880603 -1.143587 6 7 0 -0.515280 1.150670 -0.820803 7 6 0 -3.800522 -0.024792 0.329124 8 6 0 -4.223770 -1.354457 0.448728 9 6 0 -5.520110 -1.711152 0.099317 10 6 0 -6.414531 -0.749706 -0.359859 11 6 0 -6.000790 0.574092 -0.476961 12 6 0 -4.702155 0.935030 -0.145011 13 1 0 -4.375141 1.961100 -0.256436 14 1 0 -6.690662 1.328940 -0.835308 15 1 0 -7.426357 -1.030008 -0.626964 16 1 0 -5.832281 -2.744853 0.190144 17 1 0 -3.531098 -2.102087 0.813792 18 1 0 -0.889894 0.489536 2.339799 19 6 0 2.222040 -0.113640 -0.035413 20 6 0 3.717075 -0.189990 -0.037787 21 6 0 4.313787 -1.437958 -0.250115 22 6 0 5.694239 -1.564081 -0.262902 23 6 0 6.499068 -0.444081 -0.063217 24 6 0 5.917353 0.801279 0.148101 25 6 0 4.533151 0.929048 0.160714 26 1 0 4.100145 1.907342 0.325325 27 1 0 6.540922 1.673414 0.302851 28 1 0 7.578103 -0.542705 -0.073218 29 1 0 6.146913 -2.534277 -0.428679 30 1 0 3.671546 -2.295612 -0.403369 31 8 0 1.536715 -1.098099 -0.198990 32 1 0 1.891907 1.936386 -0.623712 33 1 0 1.935752 1.694682 1.110770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3553966 0.1100461 0.1052742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1295.6872044728 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.35D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 4.01D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998799 0.049001 -0.000140 -0.000102 Ang= 5.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.074489562 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0043 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 0.003684475 0.004288905 -0.003878021 2 7 -0.007803866 -0.016630535 0.018555365 3 6 0.001610504 0.013158958 -0.025140115 4 6 -0.005028880 -0.015350314 0.018716888 5 7 -0.018108751 0.023640211 -0.083757179 6 7 0.019996103 -0.013855828 0.071362162 7 6 0.002765375 0.002908443 0.001750252 8 6 -0.000130335 0.000207252 0.000150065 9 6 0.000147245 -0.000010093 -0.000084810 10 6 -0.000094911 0.000138801 -0.000007912 11 6 0.000100153 -0.000365468 0.000134626 12 6 -0.000654437 -0.000367646 -0.000401126 13 1 0.000255897 0.000144000 -0.000013561 14 1 -0.000059237 -0.000095351 -0.000005778 15 1 0.000003959 -0.000019387 0.000013478 16 1 0.000023290 0.000033868 0.000027862 17 1 -0.000195050 -0.000123587 -0.000164938 18 1 0.003094621 0.001128668 0.002452493 19 6 0.000626933 -0.000032882 0.000788025 20 6 -0.000370403 0.000312027 -0.000000241 21 6 0.000078473 0.000005255 0.000109370 22 6 -0.000001890 0.000046604 -0.000015885 23 6 -0.000008708 -0.000030248 0.000006347 24 6 0.000011117 0.000001273 0.000021072 25 6 0.000017718 -0.000094158 -0.000038742 26 1 -0.000004251 -0.000026003 -0.000072914 27 1 -0.000004424 -0.000004430 0.000008024 28 1 -0.000000035 0.000000541 0.000002396 29 1 0.000006664 0.000007771 0.000011391 30 1 -0.000025973 -0.000018205 -0.000002404 31 8 -0.000492732 0.000124287 -0.000129842 32 1 0.000173237 0.000541398 0.001111601 33 1 0.000388121 0.000335874 -0.001507950 ------------------------------------------------------------------- Cartesian Forces: Max 0.083757179 RMS 0.012623991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080528191 RMS 0.006717954 Search for a saddle point. Step number 10 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07635 -0.01924 0.00149 0.00195 0.00335 Eigenvalues --- 0.00356 0.00608 0.01120 0.01434 0.01456 Eigenvalues --- 0.01580 0.01684 0.01700 0.01751 0.01776 Eigenvalues --- 0.02168 0.02178 0.02283 0.02343 0.02370 Eigenvalues --- 0.02452 0.02500 0.02624 0.02696 0.02795 Eigenvalues --- 0.02814 0.02828 0.02846 0.03183 0.03340 Eigenvalues --- 0.04505 0.05193 0.05372 0.09696 0.10609 Eigenvalues --- 0.10929 0.10941 0.11176 0.11396 0.11525 Eigenvalues --- 0.11869 0.12095 0.12385 0.12433 0.12740 Eigenvalues --- 0.12786 0.14288 0.17441 0.18152 0.18603 Eigenvalues --- 0.19174 0.19296 0.19398 0.19595 0.19668 Eigenvalues --- 0.20264 0.21170 0.21959 0.23462 0.26740 Eigenvalues --- 0.28395 0.29282 0.29600 0.31909 0.32053 Eigenvalues --- 0.33206 0.34163 0.34497 0.35339 0.35522 Eigenvalues --- 0.35567 0.35587 0.35713 0.35777 0.35812 Eigenvalues --- 0.36339 0.36434 0.36919 0.38166 0.40931 Eigenvalues --- 0.41215 0.41840 0.41864 0.45506 0.45513 Eigenvalues --- 0.45824 0.45970 0.47118 0.50443 0.50461 Eigenvalues --- 0.64522 0.81543 0.82200 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 R6 1 0.73741 0.55296 0.23052 -0.11749 -0.11031 A14 A9 A12 R7 A16 1 0.10677 -0.10614 0.10357 -0.08665 -0.08037 RFO step: Lambda0=4.942020395D-05 Lambda=-2.45073352D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.15668695 RMS(Int)= 0.00770931 Iteration 2 RMS(Cart)= 0.03061569 RMS(Int)= 0.00103290 Iteration 3 RMS(Cart)= 0.00030909 RMS(Int)= 0.00102325 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00102325 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74703 0.00100 0.00000 0.01186 0.01186 2.75889 R2 2.90800 -0.00062 0.00000 -0.00357 -0.00357 2.90442 R3 2.06780 -0.00031 0.00000 0.00291 0.00291 2.07071 R4 2.06212 0.00110 0.00000 -0.00461 -0.00461 2.05751 R5 4.09115 -0.00271 0.00000 0.09159 0.09181 4.18296 R6 2.39965 -0.00805 0.00000 -0.07830 -0.07753 2.32212 R7 2.30680 0.01554 0.00000 0.02035 0.01979 2.32658 R8 2.00892 -0.00039 0.00000 0.00052 0.00052 2.00944 R9 3.96499 -0.00102 0.00000 -0.14538 -0.14593 3.81906 R10 2.72639 0.00137 0.00000 0.01208 0.01208 2.73847 R11 2.31509 -0.08053 0.00000 -0.14536 -0.14504 2.17005 R12 2.64660 -0.00030 0.00000 -0.00357 -0.00357 2.64303 R13 2.64495 -0.00018 0.00000 -0.00050 -0.00050 2.64444 R14 2.62517 -0.00004 0.00000 0.00064 0.00064 2.62580 R15 2.04581 0.00005 0.00000 -0.00026 -0.00026 2.04555 R16 2.62883 0.00006 0.00000 0.00020 0.00020 2.62903 R17 2.04775 0.00001 0.00000 0.00006 0.00006 2.04781 R18 2.63028 -0.00004 0.00000 -0.00045 -0.00045 2.62983 R19 2.04729 0.00002 0.00000 0.00004 0.00004 2.04732 R20 2.62320 0.00021 0.00000 0.00106 0.00106 2.62425 R21 2.04766 0.00000 0.00000 0.00009 0.00009 2.04775 R22 2.04595 -0.00016 0.00000 0.00075 0.00075 2.04670 R23 2.82889 -0.00000 0.00000 0.00167 0.00167 2.83056 R24 2.28773 -0.00047 0.00000 -0.00140 -0.00140 2.28633 R25 2.64465 -0.00002 0.00000 -0.00005 -0.00005 2.64460 R26 2.64402 -0.00001 0.00000 -0.00009 -0.00009 2.64393 R27 2.61965 -0.00002 0.00000 0.00011 0.00011 2.61976 R28 2.04539 -0.00001 0.00000 -0.00002 -0.00002 2.04537 R29 2.63346 -0.00004 0.00000 -0.00013 -0.00013 2.63332 R30 2.04726 -0.00001 0.00000 0.00002 0.00002 2.04728 R31 2.62799 -0.00001 0.00000 -0.00004 -0.00004 2.62794 R32 2.04767 -0.00000 0.00000 0.00001 0.00001 2.04768 R33 2.62699 -0.00002 0.00000 0.00013 0.00013 2.62712 R34 2.04702 -0.00000 0.00000 0.00004 0.00004 2.04706 R35 2.04549 -0.00005 0.00000 -0.00009 -0.00009 2.04540 A1 1.99117 -0.00069 0.00000 0.01008 0.01005 2.00122 A2 1.93854 -0.00102 0.00000 -0.00170 -0.00170 1.93684 A3 1.86152 0.00130 0.00000 -0.01182 -0.01196 1.84956 A4 1.90111 0.00089 0.00000 -0.01640 -0.01635 1.88477 A5 1.90666 -0.00048 0.00000 0.02007 0.02009 1.92675 A6 1.85982 0.00004 0.00000 0.00006 0.00010 1.85992 A7 2.49342 -0.01001 0.00000 -0.07010 -0.07260 2.42082 A8 2.02861 0.00394 0.00000 0.03210 0.02258 2.05120 A9 1.65217 0.00514 0.00000 -0.03876 -0.04270 1.60947 A10 1.85204 -0.01496 0.00000 -0.04682 -0.04682 1.80522 A11 1.57156 0.01177 0.00000 0.09638 0.09637 1.66793 A12 2.85566 0.00324 0.00000 -0.05102 -0.05119 2.80447 A13 1.80244 -0.00902 0.00000 -0.00449 -0.00501 1.79744 A14 2.72894 0.00118 0.00000 -0.02790 -0.02762 2.70133 A15 1.74708 0.00792 0.00000 0.03221 0.03247 1.77955 A16 1.75029 0.01590 0.00000 0.06031 0.06132 1.81160 A17 2.36104 0.00292 0.00000 0.02619 0.02903 2.39007 A18 2.09293 -0.00018 0.00000 0.01199 0.01196 2.10489 A19 2.11246 0.00000 0.00000 -0.01307 -0.01310 2.09936 A20 2.07752 0.00019 0.00000 0.00138 0.00136 2.07888 A21 2.09938 0.00008 0.00000 -0.00114 -0.00114 2.09824 A22 2.08414 -0.00023 0.00000 0.00271 0.00271 2.08685 A23 2.09967 0.00015 0.00000 -0.00157 -0.00157 2.09810 A24 2.10081 -0.00013 0.00000 0.00090 0.00090 2.10171 A25 2.08597 0.00009 0.00000 -0.00046 -0.00046 2.08550 A26 2.09640 0.00004 0.00000 -0.00043 -0.00043 2.09597 A27 2.08745 0.00002 0.00000 -0.00009 -0.00010 2.08735 A28 2.09792 -0.00002 0.00000 -0.00012 -0.00012 2.09780 A29 2.09781 -0.00000 0.00000 0.00022 0.00022 2.09803 A30 2.10049 0.00003 0.00000 -0.00127 -0.00128 2.09921 A31 2.09570 -0.00001 0.00000 0.00041 0.00041 2.09610 A32 2.08698 -0.00002 0.00000 0.00089 0.00089 2.08787 A33 2.10059 -0.00019 0.00000 0.00033 0.00033 2.10092 A34 2.08312 0.00005 0.00000 -0.00054 -0.00055 2.08257 A35 2.09946 0.00014 0.00000 0.00023 0.00023 2.09969 A36 2.05899 -0.00012 0.00000 -0.00164 -0.00170 2.05729 A37 2.10224 0.00000 0.00000 0.00201 0.00195 2.10419 A38 2.12195 0.00011 0.00000 -0.00044 -0.00050 2.12145 A39 2.06184 -0.00038 0.00000 -0.00148 -0.00148 2.06035 A40 2.14300 0.00040 0.00000 0.00181 0.00181 2.14481 A41 2.07834 -0.00002 0.00000 -0.00033 -0.00033 2.07801 A42 2.10264 0.00001 0.00000 0.00028 0.00028 2.10292 A43 2.06585 0.00000 0.00000 -0.00018 -0.00018 2.06567 A44 2.11470 -0.00001 0.00000 -0.00010 -0.00010 2.11460 A45 2.09517 0.00001 0.00000 0.00002 0.00002 2.09519 A46 2.09322 -0.00002 0.00000 -0.00008 -0.00008 2.09314 A47 2.09480 0.00001 0.00000 0.00006 0.00006 2.09485 A48 2.09429 -0.00002 0.00000 -0.00025 -0.00025 2.09404 A49 2.09513 0.00001 0.00000 0.00015 0.00015 2.09528 A50 2.09376 0.00001 0.00000 0.00010 0.00010 2.09386 A51 2.09462 0.00002 0.00000 0.00020 0.00020 2.09482 A52 2.09660 -0.00000 0.00000 -0.00008 -0.00008 2.09652 A53 2.09197 -0.00001 0.00000 -0.00012 -0.00012 2.09185 A54 2.10131 0.00000 0.00000 0.00008 0.00008 2.10139 A55 2.10726 0.00006 0.00000 0.00023 0.00023 2.10749 A56 2.07461 -0.00006 0.00000 -0.00031 -0.00031 2.07430 D1 1.10055 0.00102 0.00000 0.06294 0.06288 1.16344 D2 -1.39873 -0.00013 0.00000 0.27148 0.27149 -1.12724 D3 -3.02592 0.00088 0.00000 0.04739 0.04734 -2.97859 D4 0.75798 -0.00027 0.00000 0.25593 0.25594 1.01392 D5 -1.00610 0.00115 0.00000 0.03981 0.03983 -0.96627 D6 2.77780 -0.00001 0.00000 0.24835 0.24843 3.02624 D7 -3.05645 -0.00071 0.00000 0.06455 0.06447 -2.99198 D8 0.08910 -0.00059 0.00000 0.08432 0.08426 0.17335 D9 1.04994 0.00043 0.00000 0.07227 0.07224 1.12218 D10 -2.08770 0.00055 0.00000 0.09205 0.09202 -1.99567 D11 -0.97515 0.00016 0.00000 0.07025 0.07034 -0.90481 D12 2.17040 0.00028 0.00000 0.09002 0.09013 2.26052 D13 -2.67649 -0.00117 0.00000 0.14779 0.14385 -2.53264 D14 0.51295 -0.00180 0.00000 0.16050 0.15747 0.67042 D15 -0.10431 0.00079 0.00000 -0.01850 -0.01728 -0.12159 D16 3.08512 0.00016 0.00000 -0.00579 -0.00366 3.08146 D17 2.88510 -0.00305 0.00000 -0.10248 -0.10689 2.77821 D18 0.11485 0.00166 0.00000 0.04087 0.04144 0.15629 D19 0.06425 -0.00144 0.00000 0.00407 0.00340 0.06765 D20 3.05129 0.00008 0.00000 0.00650 0.00623 3.05752 D21 3.03545 -0.00107 0.00000 -0.01175 -0.01210 3.02336 D22 -0.26069 0.00045 0.00000 -0.00932 -0.00927 -0.26996 D23 -0.02557 0.00111 0.00000 0.00787 0.00835 -0.01723 D24 -3.10442 0.00041 0.00000 0.01126 0.01149 -3.09293 D25 -0.99963 -0.00033 0.00000 -0.10527 -0.10542 -1.10505 D26 2.11676 0.00002 0.00000 -0.09099 -0.09115 2.02561 D27 1.98919 0.00062 0.00000 -0.10392 -0.10376 1.88543 D28 -1.17760 0.00097 0.00000 -0.08964 -0.08949 -1.26710 D29 -0.08513 -0.00155 0.00000 -0.04158 -0.04385 -0.12898 D30 3.11809 0.00022 0.00000 0.01784 0.01794 3.13603 D31 -0.02584 0.00014 0.00000 0.01807 0.01815 -0.00770 D32 0.00119 -0.00012 0.00000 0.00406 0.00405 0.00524 D33 3.14044 -0.00019 0.00000 0.00429 0.00426 -3.13848 D34 -3.10421 -0.00034 0.00000 -0.02269 -0.02260 -3.12681 D35 0.04409 -0.00032 0.00000 -0.02570 -0.02563 0.01847 D36 0.01240 0.00000 0.00000 -0.00838 -0.00839 0.00401 D37 -3.12248 0.00002 0.00000 -0.01139 -0.01142 -3.13390 D38 -0.01131 0.00013 0.00000 0.00183 0.00185 -0.00946 D39 3.13405 0.00004 0.00000 0.00009 0.00009 3.13414 D40 3.13264 0.00020 0.00000 0.00160 0.00163 3.13428 D41 -0.00518 0.00011 0.00000 -0.00014 -0.00013 -0.00531 D42 0.00783 -0.00002 0.00000 -0.00346 -0.00347 0.00436 D43 -3.13630 -0.00008 0.00000 -0.00222 -0.00223 -3.13853 D44 -3.13756 0.00007 0.00000 -0.00171 -0.00170 -3.13926 D45 0.00150 0.00001 0.00000 -0.00047 -0.00046 0.00104 D46 0.00581 -0.00010 0.00000 -0.00087 -0.00088 0.00493 D47 3.13988 -0.00007 0.00000 0.00380 0.00381 -3.13949 D48 -3.13325 -0.00004 0.00000 -0.00211 -0.00212 -3.13537 D49 0.00083 -0.00001 0.00000 0.00256 0.00257 0.00340 D50 -0.01599 0.00011 0.00000 0.00685 0.00686 -0.00913 D51 3.11883 0.00009 0.00000 0.00989 0.00992 3.12875 D52 3.13309 0.00008 0.00000 0.00220 0.00220 3.13528 D53 -0.01528 0.00005 0.00000 0.00524 0.00525 -0.01003 D54 -3.12581 0.00003 0.00000 0.00307 0.00306 -3.12275 D55 0.01434 0.00001 0.00000 0.00164 0.00163 0.01597 D56 0.01178 -0.00009 0.00000 -0.01693 -0.01692 -0.00514 D57 -3.13126 -0.00010 0.00000 -0.01836 -0.01835 3.13357 D58 3.14082 0.00000 0.00000 0.00075 0.00075 3.14157 D59 -0.00034 0.00001 0.00000 0.00008 0.00008 -0.00026 D60 0.00062 0.00001 0.00000 0.00212 0.00212 0.00274 D61 -3.14054 0.00001 0.00000 0.00145 0.00145 -3.13909 D62 -3.14111 0.00001 0.00000 0.00105 0.00105 -3.14006 D63 -0.00071 0.00001 0.00000 -0.00180 -0.00180 -0.00251 D64 -0.00097 0.00000 0.00000 -0.00040 -0.00040 -0.00137 D65 3.13943 -0.00001 0.00000 -0.00325 -0.00325 3.13618 D66 0.00027 -0.00002 0.00000 -0.00219 -0.00219 -0.00193 D67 -3.14093 -0.00001 0.00000 -0.00152 -0.00152 3.14074 D68 3.14141 -0.00002 0.00000 -0.00150 -0.00150 3.13991 D69 0.00022 -0.00001 0.00000 -0.00083 -0.00083 -0.00062 D70 -0.00080 0.00001 0.00000 0.00052 0.00052 -0.00029 D71 3.14159 0.00001 0.00000 0.00067 0.00067 -3.14092 D72 3.14039 -0.00000 0.00000 -0.00015 -0.00015 3.14024 D73 -0.00040 -0.00000 0.00000 0.00001 0.00001 -0.00040 D74 0.00045 -0.00000 0.00000 0.00120 0.00120 0.00165 D75 -3.14083 0.00000 0.00000 0.00111 0.00111 -3.13972 D76 3.14124 0.00000 0.00000 0.00104 0.00104 -3.14090 D77 -0.00004 0.00000 0.00000 0.00095 0.00095 0.00091 D78 0.00045 -0.00001 0.00000 -0.00125 -0.00125 -0.00081 D79 -3.13998 0.00000 0.00000 0.00154 0.00154 -3.13843 D80 -3.14146 -0.00001 0.00000 -0.00117 -0.00116 3.14056 D81 0.00131 -0.00000 0.00000 0.00163 0.00163 0.00294 Item Value Threshold Converged? Maximum Force 0.080528 0.000450 NO RMS Force 0.006718 0.000300 NO Maximum Displacement 0.616954 0.001800 NO RMS Displacement 0.183296 0.001200 NO Predicted change in Energy=-1.563791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327117 0.081257 -0.090138 2 7 0 0.052260 0.412824 1.280106 3 6 0 1.799861 1.220061 2.372791 4 6 0 1.768481 0.618635 3.446611 5 7 0 0.226655 -0.665045 3.203251 6 7 0 -0.161363 -0.430153 2.148283 7 6 0 2.268166 0.243390 4.754089 8 6 0 3.484078 -0.435527 4.883681 9 6 0 3.958961 -0.785685 6.141706 10 6 0 3.237012 -0.455443 7.284173 11 6 0 2.029512 0.225378 7.161303 12 6 0 1.543823 0.568602 5.906404 13 1 0 0.598339 1.087954 5.809626 14 1 0 1.461499 0.488364 8.045860 15 1 0 3.612063 -0.727750 8.263425 16 1 0 4.899095 -1.317675 6.227966 17 1 0 4.051863 -0.688193 3.997395 18 1 0 2.070749 1.927058 1.626138 19 6 0 0.451808 -1.092342 -0.705096 20 6 0 0.263595 -1.369377 -2.165041 21 6 0 0.953291 -2.451309 -2.723823 22 6 0 0.816119 -2.753359 -4.069862 23 6 0 -0.014837 -1.979322 -4.877455 24 6 0 -0.707258 -0.903329 -4.332758 25 6 0 -0.569197 -0.598523 -2.983417 26 1 0 -1.119248 0.241270 -2.578778 27 1 0 -1.355180 -0.301137 -4.958067 28 1 0 -0.122602 -2.215716 -5.929432 29 1 0 1.354919 -3.592539 -4.493141 30 1 0 1.592548 -3.041314 -2.079811 31 8 0 1.172044 -1.780011 -0.017948 32 1 0 -1.396070 -0.150525 -0.155976 33 1 0 -0.169601 0.987750 -0.672308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459943 0.000000 3 C 3.447743 2.213527 0.000000 4 C 4.145950 2.771555 1.231174 0.000000 5 N 3.421993 2.211492 2.591962 2.020961 0.000000 6 N 2.302074 1.228810 2.572938 2.551452 1.148342 7 C 5.498029 4.124016 2.616062 1.449136 2.719949 8 C 6.287380 5.048052 3.447046 2.473803 3.672510 9 C 7.613010 6.350896 4.784292 3.746178 4.751755 10 C 8.208016 6.851668 5.384645 4.247012 5.075442 11 C 7.626131 6.207507 4.896120 3.744560 4.439519 12 C 6.300510 4.863296 3.602274 2.470537 3.250208 13 H 6.056164 4.612001 3.643206 2.678308 3.162965 14 H 8.340225 6.911374 5.730060 4.611323 5.128943 15 H 9.271119 7.920849 6.463561 5.330408 6.088537 16 H 8.317978 7.139171 5.559473 4.613673 5.604153 17 H 6.039490 4.959105 3.369315 2.687935 3.906842 18 H 3.478842 2.546947 1.063350 2.262180 3.550628 19 C 1.536955 2.523131 4.078951 4.679502 3.938077 20 C 2.599712 3.884578 5.445844 6.140644 5.414425 21 C 3.871645 5.004654 6.338068 6.939982 6.232892 22 C 5.017991 6.263414 7.633059 8.293051 7.589907 23 C 5.221293 6.606241 8.129898 8.900543 8.190448 24 C 4.371927 5.814927 7.467183 8.304471 7.597394 25 C 2.981906 4.425682 6.132588 6.949206 6.238001 26 H 2.616563 4.036440 5.830717 6.692286 6.005390 27 H 4.989977 6.434705 8.124642 9.013426 8.321162 28 H 6.278158 7.675757 9.188435 9.975968 9.269976 29 H 5.975990 7.146345 8.396435 8.996927 8.311297 30 H 4.170655 5.058913 6.166681 6.630801 5.951727 31 O 2.391028 2.783413 3.887187 4.255868 3.537377 32 H 1.095773 2.115975 4.299668 4.856400 3.765948 33 H 1.088789 2.047360 3.633920 4.567045 4.231867 6 7 8 9 10 6 N 0.000000 7 C 3.625810 0.000000 8 C 4.557594 1.398630 0.000000 9 C 5.748991 2.417284 1.389515 0.000000 10 C 6.158487 2.797920 2.413256 1.391223 0.000000 11 C 5.509993 2.419082 2.782108 2.405120 1.391643 12 C 4.246014 1.399380 2.412225 2.778912 2.411184 13 H 4.035744 2.148434 3.392029 3.861940 3.393959 14 H 6.185368 3.398011 3.865718 3.389147 2.150206 15 H 7.191820 3.881315 3.394768 2.150671 1.083397 16 H 6.560469 3.395736 2.141860 1.083655 2.149776 17 H 4.608369 2.149885 1.082461 2.148535 3.394269 18 H 3.288069 3.557779 4.265078 5.595951 6.248987 19 C 2.992698 5.906441 6.392221 7.698886 8.484776 20 C 4.434804 7.381984 7.805643 9.110349 9.948072 21 C 5.391191 8.056641 8.266944 9.508204 10.457478 22 C 6.709551 9.431387 9.625812 10.863945 11.834494 23 C 7.195998 10.144910 10.483581 11.774452 12.680770 24 C 6.521180 9.630105 10.135526 11.467425 12.276440 25 C 5.150633 8.284229 8.851374 10.188577 10.951306 26 H 4.869646 8.077470 8.794143 10.143455 10.804639 27 H 7.207083 10.380324 10.967975 12.315836 13.076104 28 H 8.272800 11.220544 11.536925 12.822500 13.747180 29 H 7.510547 10.052843 10.120515 11.303072 12.332428 30 H 5.269833 7.612354 7.671911 8.847661 9.852674 31 O 2.879696 5.297922 5.583825 6.833515 7.703217 32 H 2.629125 6.139262 7.021054 8.290993 8.770076 33 H 3.156936 5.995212 6.800301 8.162161 8.774589 11 12 13 14 15 11 C 0.000000 12 C 1.388694 0.000000 13 H 2.149261 1.083066 0.000000 14 H 1.083624 2.142543 2.470890 0.000000 15 H 2.151184 3.393184 4.289574 2.480160 0.000000 16 H 3.389194 3.862550 4.945560 4.287608 2.479426 17 H 3.864561 3.393245 4.285523 4.948165 4.288823 18 H 5.790981 4.521474 4.513719 6.607106 7.312813 19 C 8.130546 6.903851 6.871446 8.949712 9.516013 20 C 9.625092 8.398985 8.351397 10.447424 10.971637 21 C 10.297506 9.162390 9.245113 11.175241 11.435005 22 C 11.682648 10.539964 10.602235 12.558503 12.807433 23 C 12.408536 11.189858 11.135433 13.239377 13.689542 24 C 11.869176 10.586519 10.418145 12.643991 13.317327 25 C 10.504639 9.211728 9.029117 11.267209 11.999628 26 H 10.236411 8.899292 8.604202 10.936372 11.869190 27 H 12.594145 11.278182 11.031275 13.328883 14.130228 28 H 13.489177 12.272588 12.216361 14.322368 14.751236 29 H 12.282412 11.202737 11.341360 13.186800 13.267694 30 H 9.811239 8.764330 8.960051 10.724039 10.789511 31 O 7.503232 6.383741 6.520352 8.381785 8.697246 32 H 8.088169 6.775880 6.410920 8.708845 9.813302 33 H 8.172073 6.811090 6.528035 8.883486 9.853489 16 17 18 19 20 16 H 0.000000 17 H 2.467691 0.000000 18 H 6.301163 4.048111 0.000000 19 C 8.239933 5.936089 4.143959 0.000000 20 C 9.588175 7.265714 5.339038 1.497869 0.000000 21 C 9.848301 7.608186 6.272238 2.484660 1.399462 22 C 11.170369 8.933956 7.478289 3.770059 2.418477 23 C 12.162026 9.847234 7.868049 4.291045 2.794056 24 C 11.963770 9.596195 7.157993 3.813016 2.420487 25 C 10.736339 8.372214 5.881825 2.545005 1.399106 26 H 10.780052 8.417264 5.540693 2.785215 2.162781 27 H 12.855997 10.468344 7.749426 4.688174 3.400377 28 H 13.184319 10.876644 8.891570 5.374533 3.877639 29 H 11.518609 9.370055 8.271877 4.627730 3.399042 30 H 9.106226 6.965475 6.216707 2.643789 2.137463 31 O 7.288081 5.060475 4.153679 1.209876 2.367257 32 H 9.041353 6.871648 4.417138 2.145508 2.876879 33 H 8.866818 6.514266 3.344297 2.171176 2.823466 21 22 23 24 25 21 C 0.000000 22 C 1.386316 0.000000 23 C 2.407940 1.393495 0.000000 24 C 2.782506 2.410892 1.390648 0.000000 25 C 2.412089 2.782585 2.408589 1.390212 0.000000 26 H 3.400947 3.864813 3.381519 2.134547 1.082378 27 H 3.865763 3.393647 2.149261 1.083258 2.146032 28 H 3.389541 2.151340 1.083583 2.147917 3.390246 29 H 2.143408 1.083372 2.150906 3.392661 3.865957 30 H 1.082361 2.155472 3.396810 3.864694 3.384800 31 O 2.796471 4.182354 5.006317 4.787268 3.636184 32 H 4.172163 5.194904 5.248302 4.299615 2.979739 33 H 4.158934 5.148875 5.148857 4.155015 2.831460 26 27 28 29 30 26 H 0.000000 27 H 2.451711 0.000000 28 H 4.272818 2.475562 0.000000 29 H 4.948170 4.288836 2.478234 0.000000 30 H 4.286976 4.947931 4.294524 2.486862 0.000000 31 O 3.986658 5.742708 6.067256 4.831775 2.453362 32 H 2.469839 4.804627 6.262550 6.182751 4.581445 33 H 2.256920 4.629747 6.156441 6.156458 4.617314 31 32 33 31 O 0.000000 32 H 3.044583 0.000000 33 H 3.144630 1.751141 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578970 1.399603 0.022800 2 7 0 0.122627 1.460245 0.105377 3 6 0 -1.494682 0.803173 1.466359 4 6 0 -2.415228 0.518339 0.700036 5 7 0 -1.584914 0.779194 -1.123920 6 7 0 -0.516860 1.130814 -0.890869 7 6 0 -3.730390 0.012473 0.361742 8 6 0 -4.057475 -1.328351 0.588395 9 6 0 -5.323110 -1.803444 0.267139 10 6 0 -6.280162 -0.949601 -0.271846 11 6 0 -5.961941 0.386864 -0.493810 12 6 0 -4.695420 0.865585 -0.185231 13 1 0 -4.443529 1.902824 -0.368856 14 1 0 -6.701782 1.059510 -0.911451 15 1 0 -7.266760 -1.323236 -0.518361 16 1 0 -5.561599 -2.846089 0.441272 17 1 0 -3.317564 -1.994086 1.013895 18 1 0 -0.964165 1.010057 2.364393 19 6 0 2.152194 -0.013642 -0.167947 20 6 0 3.636497 -0.186971 -0.065908 21 6 0 4.164448 -1.468140 -0.261791 22 6 0 5.531036 -1.685960 -0.178963 23 6 0 6.391040 -0.625271 0.098813 24 6 0 5.878160 0.652716 0.292739 25 6 0 4.507758 0.872009 0.211517 26 1 0 4.129465 1.874783 0.362778 27 1 0 6.544753 1.479251 0.507081 28 1 0 7.459274 -0.795312 0.162956 29 1 0 5.929887 -2.681636 -0.331416 30 1 0 3.480305 -2.278498 -0.478061 31 8 0 1.421683 -0.945322 -0.417202 32 1 0 1.952111 2.029075 -0.792829 33 1 0 1.950009 1.837882 0.947842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628178 0.1141720 0.1086627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1305.1726534550 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.36D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 5.30D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999417 0.034132 -0.000448 0.000177 Ang= 3.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.078316753 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0038 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 0.002996190 0.004638610 0.001918702 2 7 0.004422978 0.019788476 -0.034108699 3 6 0.000858220 0.006094670 -0.004800177 4 6 0.004926835 -0.003191267 0.001342649 5 7 0.002528092 -0.015071069 0.036097893 6 7 -0.014084664 -0.017419934 0.001885667 7 6 -0.001625642 0.003623879 -0.000720590 8 6 0.000343886 -0.000213401 -0.000153713 9 6 0.000197534 0.000166555 0.000019060 10 6 -0.000000355 -0.000026215 -0.000067992 11 6 0.000176024 0.000247851 -0.000101063 12 6 -0.000559568 -0.000758379 0.000225440 13 1 0.000227164 -0.000248677 0.000098295 14 1 -0.000060178 -0.000092363 -0.000018980 15 1 -0.000012893 -0.000055852 0.000008053 16 1 0.000040424 0.000075478 0.000025610 17 1 -0.000380443 -0.000220900 -0.000373126 18 1 0.000180524 0.000317191 -0.000144720 19 6 -0.000953074 0.001249447 -0.001201974 20 6 -0.000033059 0.000082801 0.000095236 21 6 0.000085087 -0.000017981 0.000017038 22 6 0.000023950 -0.000030602 0.000028755 23 6 0.000002354 -0.000018199 0.000017894 24 6 -0.000027218 0.000018318 0.000090845 25 6 -0.000085110 -0.000064989 -0.000022819 26 1 0.000067654 0.000016211 -0.000093837 27 1 0.000005180 -0.000000006 0.000023624 28 1 0.000010391 0.000005592 0.000005853 29 1 0.000005726 0.000012710 0.000009944 30 1 0.000010803 -0.000026249 -0.000027292 31 8 0.000667342 0.000035362 0.001035954 32 1 -0.000581435 0.000758528 0.000852144 33 1 0.000627280 0.000324405 -0.001963673 ------------------------------------------------------------------- Cartesian Forces: Max 0.036097893 RMS 0.006177187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042214320 RMS 0.004455536 Search for a saddle point. Step number 11 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07622 -0.01033 0.00150 0.00190 0.00334 Eigenvalues --- 0.00389 0.00614 0.01147 0.01453 0.01577 Eigenvalues --- 0.01684 0.01700 0.01751 0.01771 0.01784 Eigenvalues --- 0.02168 0.02179 0.02284 0.02343 0.02389 Eigenvalues --- 0.02454 0.02500 0.02625 0.02696 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03175 0.03343 Eigenvalues --- 0.04504 0.05191 0.05364 0.09333 0.10608 Eigenvalues --- 0.10674 0.10934 0.10944 0.11396 0.11523 Eigenvalues --- 0.11870 0.12094 0.12385 0.12433 0.12740 Eigenvalues --- 0.12786 0.14165 0.17431 0.18107 0.18601 Eigenvalues --- 0.19180 0.19296 0.19398 0.19596 0.19668 Eigenvalues --- 0.20263 0.21177 0.22925 0.23489 0.26740 Eigenvalues --- 0.28408 0.29344 0.29664 0.31916 0.32051 Eigenvalues --- 0.33198 0.34241 0.34903 0.35344 0.35542 Eigenvalues --- 0.35567 0.35587 0.35727 0.35811 0.35843 Eigenvalues --- 0.36412 0.36435 0.36920 0.38186 0.40932 Eigenvalues --- 0.41215 0.41840 0.41952 0.45506 0.45523 Eigenvalues --- 0.45858 0.45970 0.49252 0.50443 0.50461 Eigenvalues --- 0.68895 0.81552 0.82201 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 0.73320 0.56127 0.22761 -0.11865 0.10676 R6 A12 A9 R7 A16 1 -0.10664 0.10423 -0.10299 -0.08587 -0.08360 RFO step: Lambda0=5.530757917D-05 Lambda=-1.44259397D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.23284759 RMS(Int)= 0.01599105 Iteration 2 RMS(Cart)= 0.05564281 RMS(Int)= 0.00117926 Iteration 3 RMS(Cart)= 0.00088209 RMS(Int)= 0.00107551 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00107551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75889 -0.00306 0.00000 0.00676 0.00676 2.76565 R2 2.90442 -0.00107 0.00000 0.00013 0.00013 2.90455 R3 2.07071 0.00036 0.00000 0.00952 0.00952 2.08023 R4 2.05751 0.00141 0.00000 0.00207 0.00207 2.05959 R5 4.18296 -0.00048 0.00000 -0.04808 -0.04726 4.13570 R6 2.32212 0.04221 0.00000 0.16679 0.16771 2.48983 R7 2.32658 0.00833 0.00000 0.02680 0.02630 2.35288 R8 2.00944 0.00036 0.00000 0.00394 0.00394 2.01338 R9 3.81906 0.00721 0.00000 0.15869 0.15756 3.97662 R10 2.73847 -0.00217 0.00000 -0.00784 -0.00784 2.73063 R11 2.17005 0.03265 0.00000 0.04893 0.04893 2.21898 R12 2.64303 0.00011 0.00000 0.00241 0.00242 2.64544 R13 2.64444 0.00003 0.00000 -0.00013 -0.00012 2.64433 R14 2.62580 -0.00007 0.00000 -0.00091 -0.00091 2.62489 R15 2.04555 0.00016 0.00000 -0.00007 -0.00007 2.04548 R16 2.62903 -0.00001 0.00000 0.00042 0.00041 2.62944 R17 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R18 2.62983 0.00014 0.00000 -0.00035 -0.00036 2.62946 R19 2.04732 0.00002 0.00000 -0.00004 -0.00004 2.04728 R20 2.62425 -0.00001 0.00000 0.00012 0.00012 2.62437 R21 2.04775 -0.00001 0.00000 -0.00007 -0.00007 2.04769 R22 2.04670 -0.00033 0.00000 -0.00037 -0.00037 2.04633 R23 2.83056 -0.00015 0.00000 -0.00150 -0.00150 2.82906 R24 2.28633 0.00097 0.00000 0.00133 0.00133 2.28767 R25 2.64460 0.00007 0.00000 0.00025 0.00025 2.64485 R26 2.64393 -0.00001 0.00000 -0.00019 -0.00019 2.64374 R27 2.61976 -0.00007 0.00000 -0.00014 -0.00014 2.61962 R28 2.04537 0.00000 0.00000 0.00004 0.00004 2.04541 R29 2.63332 -0.00001 0.00000 0.00013 0.00013 2.63345 R30 2.04728 -0.00001 0.00000 -0.00001 -0.00001 2.04726 R31 2.62794 0.00003 0.00000 0.00009 0.00009 2.62803 R32 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R33 2.62712 -0.00010 0.00000 -0.00012 -0.00012 2.62700 R34 2.04706 -0.00002 0.00000 -0.00002 -0.00002 2.04704 R35 2.04540 -0.00006 0.00000 -0.00003 -0.00003 2.04537 A1 2.00122 -0.00112 0.00000 0.00756 0.00752 2.00874 A2 1.93684 -0.00095 0.00000 -0.00965 -0.00965 1.92719 A3 1.84956 0.00179 0.00000 0.00030 0.00021 1.84977 A4 1.88477 0.00149 0.00000 -0.00244 -0.00241 1.88235 A5 1.92675 -0.00107 0.00000 0.00909 0.00905 1.93580 A6 1.85992 -0.00013 0.00000 -0.00558 -0.00559 1.85433 A7 2.42082 -0.00363 0.00000 -0.11395 -0.11697 2.30384 A8 2.05120 0.00666 0.00000 -0.00149 -0.01151 2.03968 A9 1.60947 -0.00290 0.00000 0.00923 0.00434 1.61381 A10 1.80522 0.00560 0.00000 0.05036 0.05135 1.85656 A11 1.66793 -0.00265 0.00000 0.03417 0.03410 1.70203 A12 2.80447 -0.00302 0.00000 -0.08472 -0.08541 2.71906 A13 1.79744 0.00977 0.00000 -0.00987 -0.01099 1.78644 A14 2.70133 -0.00604 0.00000 -0.00493 -0.00484 2.69649 A15 1.77955 -0.00372 0.00000 0.01913 0.01925 1.79879 A16 1.81160 -0.01068 0.00000 -0.04291 -0.04309 1.76851 A17 2.39007 -0.00178 0.00000 -0.01144 -0.00847 2.38160 A18 2.10489 -0.00194 0.00000 -0.00500 -0.00511 2.09978 A19 2.09936 0.00181 0.00000 0.00624 0.00613 2.10549 A20 2.07888 0.00013 0.00000 -0.00100 -0.00106 2.07782 A21 2.09824 0.00009 0.00000 0.00050 0.00052 2.09876 A22 2.08685 -0.00044 0.00000 -0.00178 -0.00179 2.08505 A23 2.09810 0.00035 0.00000 0.00128 0.00127 2.09937 A24 2.10171 -0.00018 0.00000 -0.00011 -0.00012 2.10159 A25 2.08550 0.00011 0.00000 0.00019 0.00019 2.08570 A26 2.09597 0.00007 0.00000 -0.00007 -0.00007 2.09590 A27 2.08735 0.00008 0.00000 0.00004 0.00002 2.08738 A28 2.09780 -0.00005 0.00000 -0.00011 -0.00010 2.09770 A29 2.09803 -0.00003 0.00000 0.00007 0.00007 2.09810 A30 2.09921 0.00012 0.00000 0.00031 0.00031 2.09952 A31 2.09610 -0.00005 0.00000 0.00000 0.00000 2.09610 A32 2.08787 -0.00008 0.00000 -0.00031 -0.00031 2.08756 A33 2.10092 -0.00025 0.00000 0.00034 0.00036 2.10127 A34 2.08257 0.00020 0.00000 0.00029 0.00027 2.08284 A35 2.09969 0.00005 0.00000 -0.00061 -0.00063 2.09906 A36 2.05729 0.00095 0.00000 0.00821 0.00819 2.06548 A37 2.10419 -0.00126 0.00000 -0.01088 -0.01090 2.09328 A38 2.12145 0.00032 0.00000 0.00241 0.00238 2.12383 A39 2.06035 -0.00023 0.00000 0.00024 0.00024 2.06059 A40 2.14481 0.00021 0.00000 -0.00065 -0.00066 2.14416 A41 2.07801 0.00002 0.00000 0.00041 0.00041 2.07843 A42 2.10292 -0.00000 0.00000 -0.00020 -0.00020 2.10271 A43 2.06567 0.00004 0.00000 0.00021 0.00021 2.06588 A44 2.11460 -0.00004 0.00000 -0.00000 -0.00000 2.11459 A45 2.09519 -0.00003 0.00000 -0.00013 -0.00013 2.09506 A46 2.09314 0.00001 0.00000 0.00005 0.00005 2.09319 A47 2.09485 0.00002 0.00000 0.00008 0.00008 2.09493 A48 2.09404 0.00002 0.00000 0.00015 0.00015 2.09419 A49 2.09528 -0.00001 0.00000 -0.00007 -0.00007 2.09521 A50 2.09386 -0.00001 0.00000 -0.00008 -0.00008 2.09378 A51 2.09482 0.00002 0.00000 0.00007 0.00007 2.09488 A52 2.09652 0.00001 0.00000 0.00001 0.00001 2.09653 A53 2.09185 -0.00003 0.00000 -0.00008 -0.00008 2.09177 A54 2.10139 -0.00003 0.00000 -0.00030 -0.00030 2.10109 A55 2.10749 0.00008 0.00000 0.00004 0.00004 2.10753 A56 2.07430 -0.00005 0.00000 0.00025 0.00025 2.07455 D1 1.16344 -0.00002 0.00000 0.12486 0.12628 1.28972 D2 -1.12724 -0.00043 0.00000 0.29957 0.29816 -0.82908 D3 -2.97859 0.00037 0.00000 0.11964 0.12104 -2.85755 D4 1.01392 -0.00004 0.00000 0.29435 0.29292 1.30684 D5 -0.96627 0.00074 0.00000 0.10841 0.10984 -0.85643 D6 3.02624 0.00034 0.00000 0.28313 0.28172 -2.97523 D7 -2.99198 -0.00062 0.00000 0.07088 0.07088 -2.92110 D8 0.17335 -0.00074 0.00000 0.08346 0.08342 0.25677 D9 1.12218 0.00025 0.00000 0.08006 0.08008 1.20226 D10 -1.99567 0.00013 0.00000 0.09264 0.09262 -1.90305 D11 -0.90481 0.00014 0.00000 0.08319 0.08324 -0.82157 D12 2.26052 0.00002 0.00000 0.09577 0.09578 2.35630 D13 -2.53264 -0.00267 0.00000 0.13823 0.13674 -2.39590 D14 0.67042 -0.00200 0.00000 0.14716 0.14414 0.81455 D15 -0.12159 0.00086 0.00000 -0.00004 0.00066 -0.12093 D16 3.08146 0.00152 0.00000 0.00889 0.00806 3.08952 D17 2.77821 -0.00187 0.00000 -0.10472 -0.10894 2.66927 D18 0.15629 0.00023 0.00000 0.05735 0.05928 0.21557 D19 0.06765 -0.00005 0.00000 -0.02101 -0.02205 0.04560 D20 3.05752 0.00096 0.00000 0.04782 0.04733 3.10486 D21 3.02336 -0.00051 0.00000 -0.00222 -0.00328 3.02007 D22 -0.26996 0.00050 0.00000 0.06661 0.06610 -0.20386 D23 -0.01723 0.00154 0.00000 0.05438 0.05514 0.03792 D24 -3.09293 0.00190 0.00000 0.02564 0.02561 -3.06732 D25 -1.10505 -0.00047 0.00000 -0.11460 -0.11509 -1.22014 D26 2.02561 -0.00026 0.00000 -0.08922 -0.08969 1.93592 D27 1.88543 0.00099 0.00000 -0.04701 -0.04653 1.83889 D28 -1.26710 0.00121 0.00000 -0.02163 -0.02114 -1.28824 D29 -0.12898 -0.00042 0.00000 -0.07182 -0.07246 -0.20144 D30 3.13603 -0.00009 0.00000 0.01446 0.01438 -3.13278 D31 -0.00770 -0.00009 0.00000 0.01281 0.01274 0.00505 D32 0.00524 -0.00031 0.00000 -0.01067 -0.01066 -0.00542 D33 -3.13848 -0.00031 0.00000 -0.01232 -0.01229 3.13241 D34 -3.12681 0.00006 0.00000 -0.02010 -0.02017 3.13620 D35 0.01847 0.00001 0.00000 -0.02630 -0.02636 -0.00789 D36 0.00401 0.00026 0.00000 0.00487 0.00488 0.00889 D37 -3.13390 0.00020 0.00000 -0.00132 -0.00131 -3.13520 D38 -0.00946 0.00018 0.00000 0.00971 0.00970 0.00024 D39 3.13414 0.00011 0.00000 0.00534 0.00534 3.13948 D40 3.13428 0.00019 0.00000 0.01138 0.01135 -3.13756 D41 -0.00531 0.00011 0.00000 0.00701 0.00699 0.00169 D42 0.00436 0.00000 0.00000 -0.00280 -0.00280 0.00156 D43 -3.13853 -0.00009 0.00000 -0.00560 -0.00559 3.13906 D44 -3.13926 0.00008 0.00000 0.00160 0.00159 -3.13767 D45 0.00104 -0.00001 0.00000 -0.00120 -0.00120 -0.00017 D46 0.00493 -0.00005 0.00000 -0.00302 -0.00302 0.00191 D47 -3.13949 -0.00012 0.00000 -0.00298 -0.00299 3.14070 D48 -3.13537 0.00003 0.00000 -0.00023 -0.00022 -3.13559 D49 0.00340 -0.00003 0.00000 -0.00019 -0.00020 0.00320 D50 -0.00913 -0.00008 0.00000 0.00195 0.00193 -0.00719 D51 3.12875 -0.00002 0.00000 0.00821 0.00818 3.13692 D52 3.13528 -0.00001 0.00000 0.00190 0.00190 3.13719 D53 -0.01003 0.00005 0.00000 0.00816 0.00815 -0.00188 D54 -3.12275 -0.00007 0.00000 -0.00961 -0.00958 -3.13233 D55 0.01597 -0.00008 0.00000 -0.01211 -0.01208 0.00389 D56 -0.00514 0.00003 0.00000 -0.02251 -0.02254 -0.02768 D57 3.13357 0.00002 0.00000 -0.02501 -0.02504 3.10854 D58 3.14157 -0.00002 0.00000 -0.00003 -0.00003 3.14154 D59 -0.00026 -0.00001 0.00000 -0.00040 -0.00040 -0.00066 D60 0.00274 -0.00001 0.00000 0.00238 0.00238 0.00512 D61 -3.13909 -0.00000 0.00000 0.00200 0.00200 -3.13708 D62 -3.14006 0.00003 0.00000 0.00248 0.00248 -3.13758 D63 -0.00251 0.00005 0.00000 -0.00017 -0.00017 -0.00268 D64 -0.00137 0.00001 0.00000 -0.00004 -0.00004 -0.00141 D65 3.13618 0.00004 0.00000 -0.00270 -0.00270 3.13348 D66 -0.00193 -0.00000 0.00000 -0.00269 -0.00269 -0.00462 D67 3.14074 -0.00000 0.00000 -0.00199 -0.00199 3.13875 D68 3.13991 -0.00001 0.00000 -0.00231 -0.00231 3.13760 D69 -0.00062 -0.00001 0.00000 -0.00161 -0.00161 -0.00222 D70 -0.00029 0.00001 0.00000 0.00066 0.00066 0.00037 D71 -3.14092 -0.00000 0.00000 0.00064 0.00064 -3.14029 D72 3.14024 0.00001 0.00000 -0.00004 -0.00004 3.14019 D73 -0.00040 -0.00000 0.00000 -0.00007 -0.00007 -0.00047 D74 0.00165 -0.00000 0.00000 0.00167 0.00167 0.00331 D75 -3.13972 -0.00001 0.00000 0.00116 0.00116 -3.13856 D76 -3.14090 0.00001 0.00000 0.00169 0.00169 -3.13921 D77 0.00091 -0.00000 0.00000 0.00118 0.00118 0.00210 D78 -0.00081 -0.00001 0.00000 -0.00197 -0.00197 -0.00278 D79 -3.13843 -0.00003 0.00000 0.00064 0.00064 -3.13780 D80 3.14056 0.00000 0.00000 -0.00147 -0.00146 3.13910 D81 0.00294 -0.00002 0.00000 0.00114 0.00114 0.00408 Item Value Threshold Converged? Maximum Force 0.042214 0.000450 NO RMS Force 0.004456 0.000300 NO Maximum Displacement 1.158235 0.001800 NO RMS Displacement 0.276457 0.001200 NO Predicted change in Energy=-1.040368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538732 0.133094 -0.064381 2 7 0 -0.293662 0.456792 1.341695 3 6 0 1.458159 1.265660 2.374395 4 6 0 1.577792 0.611939 3.427288 5 7 0 0.020559 -0.793954 3.263810 6 7 0 -0.422732 -0.525656 2.210086 7 6 0 2.217595 0.247548 4.670613 8 6 0 3.451883 -0.412918 4.662956 9 6 0 4.060836 -0.771948 5.858649 10 6 0 3.451499 -0.479762 7.074970 11 6 0 2.223610 0.174636 7.088838 12 6 0 1.607197 0.532826 5.897039 13 1 0 0.649570 1.038230 5.908224 14 1 0 1.741469 0.405417 8.031411 15 1 0 3.928547 -0.763536 8.005348 16 1 0 5.015360 -1.284578 5.838524 17 1 0 3.925948 -0.644551 3.717840 18 1 0 1.669613 2.056113 1.692031 19 6 0 0.160995 -1.137695 -0.572236 20 6 0 0.202243 -1.384771 -2.048207 21 6 0 0.830950 -2.549363 -2.503533 22 6 0 0.897915 -2.827883 -3.859856 23 6 0 0.332275 -1.948673 -4.781297 24 6 0 -0.299389 -0.790927 -4.340101 25 6 0 -0.363349 -0.508313 -2.980486 26 1 0 -0.862586 0.396192 -2.657776 27 1 0 -0.742268 -0.107390 -5.054282 28 1 0 0.383472 -2.166848 -5.841447 29 1 0 1.389017 -3.730630 -4.202709 30 1 0 1.260848 -3.221326 -1.771955 31 8 0 0.627771 -1.927156 0.217943 32 1 0 -1.617950 0.021292 -0.250305 33 1 0 -0.220186 1.006407 -0.633332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463520 0.000000 3 C 3.349315 2.188518 0.000000 4 C 4.111049 2.806441 1.245089 0.000000 5 N 3.499869 2.314655 2.664538 2.104337 0.000000 6 N 2.370782 1.317561 2.602607 2.603421 1.174234 7 C 5.480019 4.175152 2.624102 1.444986 2.809055 8 C 6.210544 5.080973 3.468440 2.467676 3.725156 9 C 7.553636 6.393303 4.802687 3.740611 4.801824 10 C 8.201700 6.911860 5.395861 4.243604 5.137607 11 C 7.668168 6.280599 4.899206 3.743696 4.519119 12 C 6.348491 4.936619 3.601150 2.471193 3.348382 13 H 6.156569 4.699037 3.632284 2.682977 3.278029 14 H 8.415184 6.992617 5.729058 4.611658 5.208650 15 H 9.267203 7.982513 6.475190 5.326970 6.144549 16 H 8.228124 7.172137 5.581898 4.607353 5.640736 17 H 5.902821 4.966299 3.397607 2.678997 3.934531 18 H 3.414641 2.556366 1.065434 2.259466 3.648664 19 C 1.537023 2.532239 4.017635 4.589633 3.853976 20 C 2.605479 3.889564 5.306743 5.988325 5.347860 21 C 3.875701 5.008742 6.224305 6.762117 6.082799 22 C 5.023641 6.266185 7.479094 8.086846 7.460110 23 C 5.228929 6.608259 7.924865 8.688436 8.133529 24 C 4.380968 5.817185 7.238990 8.113209 7.610640 25 C 2.990957 4.429168 5.927868 6.788413 6.262604 26 H 2.626746 4.040187 5.609329 6.559725 6.104226 27 H 4.999837 6.436464 7.868443 8.822536 8.381166 28 H 6.286071 7.677208 8.968675 9.749744 9.215328 29 H 5.980831 7.148869 8.259903 8.781252 8.139144 30 H 4.172101 5.063582 6.112626 6.467341 5.726202 31 O 2.384337 2.791964 3.941307 4.201124 3.306080 32 H 1.100808 2.116097 4.230833 4.907782 3.962114 33 H 1.089886 2.051391 3.454052 4.458359 4.299648 6 7 8 9 10 6 N 0.000000 7 C 3.690985 0.000000 8 C 4.587149 1.399908 0.000000 9 C 5.785764 2.418334 1.389031 0.000000 10 C 6.219235 2.798648 2.412940 1.391439 0.000000 11 C 5.594261 2.419331 2.781865 2.405158 1.391453 12 C 4.339887 1.399318 2.412522 2.779255 2.411288 13 H 4.155935 2.148385 3.392562 3.862116 3.393582 14 H 6.280007 3.398026 3.865447 3.389181 2.150006 15 H 7.250882 3.882023 3.394366 2.150788 1.083377 16 H 6.581366 3.396898 2.141543 1.083655 2.149927 17 H 4.604181 2.149904 1.082422 2.148834 3.394493 18 H 3.363304 3.527483 4.254292 5.574637 6.211426 19 C 2.908031 5.799653 6.225953 7.529862 8.351051 20 C 4.388819 7.201990 7.519599 8.819448 9.726719 21 C 5.280654 7.823929 7.924156 9.138788 10.143877 22 C 6.624843 9.163446 9.219173 10.424983 11.471917 23 C 7.174569 9.885162 10.064016 11.335577 12.347402 24 C 6.556716 9.413108 9.760634 11.091727 12.019560 25 C 5.190940 8.109988 8.543261 9.888034 10.754816 26 H 4.973867 7.950779 8.535949 9.906267 10.681993 27 H 7.283412 10.171547 10.588153 11.941672 12.839202 28 H 8.256553 10.940600 11.083047 12.343460 13.382559 29 H 7.394473 9.759523 9.688274 10.822354 11.916712 30 H 5.094873 7.379373 7.354990 8.489140 9.517521 31 O 2.652620 5.204148 5.479660 6.703582 7.555608 32 H 2.789484 6.243240 7.073323 8.378375 8.922446 33 H 3.236242 5.886465 6.599185 7.977187 8.666481 11 12 13 14 15 11 C 0.000000 12 C 1.388758 0.000000 13 H 2.148777 1.082870 0.000000 14 H 1.083589 2.142383 2.469943 0.000000 15 H 2.151039 3.393256 4.289053 2.480008 0.000000 16 H 3.389167 3.862894 4.945746 4.287563 2.479470 17 H 3.864278 3.392895 4.285345 4.947856 4.289160 18 H 5.742159 4.472850 4.455654 6.551160 7.274006 19 C 8.041682 6.836203 6.853446 8.882671 9.376001 20 C 9.487005 8.293251 8.329216 10.352424 10.739890 21 C 10.068428 8.981762 9.146659 10.979290 11.100489 22 C 11.430069 10.343812 10.508277 12.351844 12.418910 23 C 12.205969 11.036763 11.103519 13.103170 13.335517 24 C 11.743869 10.496972 10.453444 12.595660 13.049379 25 C 10.418735 9.153003 9.078929 11.248423 11.797205 26 H 10.225955 8.905243 8.722109 11.001813 11.747431 27 H 12.503253 11.218793 11.109735 13.329190 13.885280 28 H 13.268795 12.106932 12.181876 14.174516 14.362123 29 H 11.976923 10.964925 11.203561 12.919164 12.817547 30 H 9.537983 8.545589 8.803558 10.463759 10.428471 31 O 7.360260 6.266013 6.416642 8.229915 8.537729 32 H 8.285175 6.960825 6.641031 8.945394 9.976743 33 H 8.142228 6.797746 6.599200 8.904327 9.745331 16 17 18 19 20 16 H 0.000000 17 H 2.468553 0.000000 18 H 6.288691 4.060608 0.000000 19 C 8.042654 5.729120 4.195622 0.000000 20 C 9.239949 6.903709 5.289824 1.497076 0.000000 21 C 9.418008 7.205053 6.286216 2.484260 1.399595 22 C 10.648649 8.447331 7.434540 3.769380 2.418388 23 C 11.625528 9.319364 7.728568 4.289897 2.793685 24 C 11.493244 9.099742 6.954798 3.811693 2.420137 25 C 10.358959 7.955136 5.704527 2.543762 1.399006 26 H 10.467203 8.041248 5.299829 2.783883 2.162699 27 H 12.376966 9.951428 7.484027 4.686806 3.400043 28 H 12.595814 10.307594 8.731601 5.373382 3.877262 29 H 10.952621 8.871020 8.265173 4.627275 3.399024 30 H 8.704410 6.624226 6.325950 2.643958 2.137731 31 O 7.159245 4.977181 4.373191 1.210582 2.368689 32 H 9.098349 6.850134 4.326805 2.147450 2.919344 33 H 8.633914 6.232879 3.174986 2.178579 2.810347 21 22 23 24 25 21 C 0.000000 22 C 1.386243 0.000000 23 C 2.407845 1.393561 0.000000 24 C 2.782578 2.411091 1.390693 0.000000 25 C 2.412409 2.782891 2.408620 1.390149 0.000000 26 H 3.401198 3.865103 3.381631 2.134634 1.082362 27 H 3.865821 3.393809 2.149299 1.083246 2.145915 28 H 3.389429 2.151354 1.083578 2.147906 3.390219 29 H 2.143369 1.083366 2.151008 3.392851 3.866257 30 H 1.082383 2.155423 3.396768 3.864783 3.385115 31 O 2.799080 4.184821 5.008011 4.788152 3.636671 32 H 4.205046 5.241777 5.311688 4.373183 3.050965 33 H 4.152835 5.134431 5.122824 4.120294 2.797142 26 27 28 29 30 26 H 0.000000 27 H 2.451798 0.000000 28 H 4.272892 2.475538 0.000000 29 H 4.948454 4.288988 2.478305 0.000000 30 H 4.287200 4.948004 4.294471 2.486842 0.000000 31 O 3.986084 5.743249 6.069048 4.834685 2.456696 32 H 2.550890 4.884831 6.328864 6.224168 4.595375 33 H 2.209844 4.588891 6.128492 6.145690 4.622083 31 32 33 31 O 0.000000 32 H 3.009812 0.000000 33 H 3.170093 1.752399 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599932 1.563908 0.010836 2 7 0 0.144989 1.721583 -0.002252 3 6 0 -1.416378 1.019827 1.361304 4 6 0 -2.347095 0.605374 0.645594 5 7 0 -1.569480 0.855404 -1.293745 6 7 0 -0.493934 1.264542 -1.060013 7 6 0 -3.638428 0.003407 0.404592 8 6 0 -3.841823 -1.358049 0.659168 9 6 0 -5.080696 -1.937737 0.417172 10 6 0 -6.131165 -1.172826 -0.080350 11 6 0 -5.934363 0.180450 -0.337362 12 6 0 -4.697162 0.765599 -0.101604 13 1 0 -4.543242 1.817835 -0.305846 14 1 0 -6.746560 0.783544 -0.725663 15 1 0 -7.095263 -1.629175 -0.269993 16 1 0 -5.224150 -2.993157 0.616717 17 1 0 -3.025000 -1.955833 1.042691 18 1 0 -0.945401 1.307783 2.272573 19 6 0 2.107240 0.163482 -0.368487 20 6 0 3.543428 -0.167498 -0.105703 21 6 0 4.001929 -1.440458 -0.463776 22 6 0 5.322443 -1.799927 -0.243106 23 6 0 6.206038 -0.889873 0.334020 24 6 0 5.762854 0.379547 0.689250 25 6 0 4.437782 0.739711 0.472500 26 1 0 4.113967 1.733722 0.752851 27 1 0 6.448513 1.089633 1.135423 28 1 0 7.238567 -1.170289 0.505460 29 1 0 5.667268 -2.788557 -0.521295 30 1 0 3.301163 -2.131587 -0.914131 31 8 0 1.359836 -0.626120 -0.900864 32 1 0 2.071010 2.289343 -0.670052 33 1 0 1.922199 1.835379 1.015972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0869996 0.1191604 0.1130058 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1305.9483776680 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.33D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 5.93D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007884 -0.001194 -0.000169 Ang= -0.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.077777826 A.U. after 17 cycles NFock= 17 Conv=0.34D-08 -V/T= 2.0044 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 -0.000328335 -0.000400535 0.006936907 2 7 0.005455689 -0.029957324 0.028181181 3 6 0.000756706 -0.006618402 0.010827369 4 6 -0.000693629 0.008366085 -0.014697316 5 7 -0.010782894 0.011796597 -0.030331486 6 7 0.005735169 0.015477319 0.002178658 7 6 -0.002380580 -0.000293005 -0.001667056 8 6 0.000490625 -0.000005674 0.000184716 9 6 0.000138670 0.000080910 -0.000019014 10 6 0.000179938 -0.000227407 0.000070595 11 6 0.000177022 0.000548216 -0.000364144 12 6 -0.000486563 0.000239155 0.000900361 13 1 -0.000096775 -0.000465698 0.000014756 14 1 -0.000047329 -0.000014263 -0.000013896 15 1 0.000009453 -0.000006104 0.000011728 16 1 0.000031108 0.000030281 0.000031691 17 1 -0.000195845 -0.000111151 -0.000255742 18 1 -0.000960291 -0.000349648 -0.000947615 19 6 -0.000910723 0.001082021 -0.000636847 20 6 -0.000165232 0.000011771 0.000413801 21 6 0.000113138 -0.000033083 0.000076574 22 6 -0.000038639 -0.000020470 0.000016697 23 6 0.000017635 -0.000001783 0.000052342 24 6 -0.000032703 0.000067118 0.000068024 25 6 -0.000058917 -0.000115442 -0.000023247 26 1 0.000062206 0.000035762 -0.000070394 27 1 0.000003635 -0.000006333 0.000020953 28 1 0.000004618 0.000004434 0.000010867 29 1 -0.000001794 0.000019030 0.000015643 30 1 0.000041715 -0.000004496 -0.000043166 31 8 0.001410802 -0.000129736 -0.001826136 32 1 0.001593662 0.000549662 0.000198994 33 1 0.000958460 0.000452192 0.000684202 ------------------------------------------------------------------- Cartesian Forces: Max 0.030331486 RMS 0.006109894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036075241 RMS 0.004302353 Search for a saddle point. Step number 12 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07630 -0.00341 0.00153 0.00190 0.00334 Eigenvalues --- 0.00396 0.00669 0.01161 0.01453 0.01576 Eigenvalues --- 0.01683 0.01698 0.01700 0.01751 0.01779 Eigenvalues --- 0.02168 0.02184 0.02285 0.02343 0.02421 Eigenvalues --- 0.02460 0.02500 0.02625 0.02696 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03177 0.03348 Eigenvalues --- 0.04503 0.05209 0.05373 0.08912 0.10446 Eigenvalues --- 0.10693 0.10933 0.10954 0.11396 0.11524 Eigenvalues --- 0.11870 0.12105 0.12387 0.12433 0.12739 Eigenvalues --- 0.12788 0.14097 0.17447 0.17970 0.18592 Eigenvalues --- 0.19174 0.19297 0.19399 0.19596 0.19668 Eigenvalues --- 0.20261 0.21182 0.23193 0.23644 0.26755 Eigenvalues --- 0.28408 0.29324 0.29741 0.31917 0.32051 Eigenvalues --- 0.33192 0.34264 0.34960 0.35345 0.35546 Eigenvalues --- 0.35568 0.35587 0.35729 0.35811 0.35859 Eigenvalues --- 0.36422 0.36445 0.36921 0.38190 0.40933 Eigenvalues --- 0.41215 0.41840 0.41972 0.45506 0.45526 Eigenvalues --- 0.45867 0.45970 0.50443 0.50461 0.52198 Eigenvalues --- 0.71004 0.81779 0.82213 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 0.73096 0.56309 0.22813 -0.11779 0.10846 R6 A12 A9 R7 A16 1 -0.10787 0.10404 -0.09689 -0.08784 -0.08641 RFO step: Lambda0=1.264189841D-06 Lambda=-8.29887594D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.17910004 RMS(Int)= 0.00867686 Iteration 2 RMS(Cart)= 0.01890903 RMS(Int)= 0.00039361 Iteration 3 RMS(Cart)= 0.00017106 RMS(Int)= 0.00039038 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76565 -0.00645 0.00000 0.00443 0.00443 2.77008 R2 2.90455 0.00009 0.00000 -0.00840 -0.00840 2.89615 R3 2.08023 -0.00165 0.00000 -0.00199 -0.00199 2.07823 R4 2.05959 0.00029 0.00000 -0.00242 -0.00242 2.05716 R5 4.13570 -0.00615 0.00000 -0.15716 -0.15673 3.97897 R6 2.48983 -0.03608 0.00000 -0.07929 -0.07897 2.41086 R7 2.35288 -0.02046 0.00000 -0.02719 -0.02740 2.32548 R8 2.01338 0.00016 0.00000 0.00306 0.00306 2.01644 R9 3.97662 0.00003 0.00000 0.17128 0.17074 4.14736 R10 2.73063 -0.00186 0.00000 -0.01123 -0.01123 2.71940 R11 2.21898 -0.03147 0.00000 -0.05034 -0.05024 2.16874 R12 2.64544 0.00036 0.00000 0.00260 0.00259 2.64804 R13 2.64433 0.00067 0.00000 0.00266 0.00266 2.64699 R14 2.62489 0.00001 0.00000 -0.00010 -0.00010 2.62478 R15 2.04548 0.00016 0.00000 0.00067 0.00067 2.04615 R16 2.62944 0.00000 0.00000 -0.00014 -0.00014 2.62930 R17 2.04781 0.00001 0.00000 0.00008 0.00008 2.04789 R18 2.62946 0.00033 0.00000 0.00092 0.00092 2.63039 R19 2.04728 0.00002 0.00000 0.00006 0.00006 2.04735 R20 2.62437 -0.00014 0.00000 -0.00072 -0.00072 2.62365 R21 2.04769 0.00001 0.00000 0.00013 0.00013 2.04781 R22 2.04633 -0.00013 0.00000 -0.00054 -0.00054 2.04578 R23 2.82906 -0.00053 0.00000 -0.00004 -0.00004 2.82902 R24 2.28767 -0.00056 0.00000 0.00026 0.00026 2.28793 R25 2.64485 0.00004 0.00000 0.00031 0.00031 2.64516 R26 2.64374 -0.00003 0.00000 0.00028 0.00028 2.64402 R27 2.61962 -0.00007 0.00000 -0.00016 -0.00016 2.61946 R28 2.04541 -0.00001 0.00000 -0.00010 -0.00010 2.04531 R29 2.63345 -0.00002 0.00000 -0.00013 -0.00013 2.63332 R30 2.04726 -0.00002 0.00000 -0.00007 -0.00007 2.04719 R31 2.62803 0.00001 0.00000 -0.00008 -0.00008 2.62795 R32 2.04767 -0.00001 0.00000 -0.00004 -0.00004 2.04763 R33 2.62700 -0.00013 0.00000 -0.00016 -0.00016 2.62684 R34 2.04704 -0.00002 0.00000 -0.00006 -0.00006 2.04697 R35 2.04537 -0.00002 0.00000 -0.00017 -0.00017 2.04519 A1 2.00874 0.00628 0.00000 0.02808 0.02798 2.03673 A2 1.92719 -0.00197 0.00000 0.00202 0.00172 1.92891 A3 1.84977 -0.00242 0.00000 -0.02063 -0.02051 1.82926 A4 1.88235 -0.00070 0.00000 0.00319 0.00292 1.88527 A5 1.93580 -0.00244 0.00000 -0.01245 -0.01227 1.92352 A6 1.85433 0.00086 0.00000 -0.00275 -0.00277 1.85156 A7 2.30384 -0.00663 0.00000 -0.09990 -0.10089 2.20295 A8 2.03968 -0.00200 0.00000 0.02638 0.02803 2.06771 A9 1.61381 0.00837 0.00000 0.05487 0.05630 1.67011 A10 1.85656 -0.00707 0.00000 0.02770 0.02758 1.88414 A11 1.70203 0.00240 0.00000 0.00267 0.00262 1.70465 A12 2.71906 0.00469 0.00000 -0.02916 -0.02904 2.69003 A13 1.78644 -0.00384 0.00000 -0.04349 -0.04510 1.74134 A14 2.69649 0.00268 0.00000 0.03577 0.03545 2.73194 A15 1.79879 0.00121 0.00000 0.01136 0.01106 1.80985 A16 1.76851 0.00534 0.00000 -0.05596 -0.05670 1.71181 A17 2.38160 -0.00290 0.00000 0.01541 0.01531 2.39691 A18 2.09978 -0.00069 0.00000 -0.00573 -0.00573 2.09406 A19 2.10549 0.00073 0.00000 0.00824 0.00824 2.11373 A20 2.07782 -0.00004 0.00000 -0.00254 -0.00255 2.07528 A21 2.09876 0.00013 0.00000 0.00256 0.00255 2.10131 A22 2.08505 -0.00030 0.00000 -0.00359 -0.00359 2.08147 A23 2.09937 0.00017 0.00000 0.00104 0.00104 2.10041 A24 2.10159 -0.00009 0.00000 -0.00121 -0.00122 2.10037 A25 2.08570 0.00008 0.00000 0.00108 0.00108 2.08678 A26 2.09590 0.00001 0.00000 0.00013 0.00013 2.09604 A27 2.08738 0.00003 0.00000 -0.00023 -0.00023 2.08715 A28 2.09770 -0.00002 0.00000 0.00036 0.00036 2.09806 A29 2.09810 -0.00001 0.00000 -0.00013 -0.00013 2.09796 A30 2.09952 0.00025 0.00000 0.00173 0.00173 2.10124 A31 2.09610 -0.00009 0.00000 -0.00082 -0.00082 2.09528 A32 2.08756 -0.00016 0.00000 -0.00092 -0.00092 2.08664 A33 2.10127 -0.00028 0.00000 -0.00036 -0.00037 2.10091 A34 2.08284 0.00017 0.00000 -0.00046 -0.00046 2.08239 A35 2.09906 0.00011 0.00000 0.00081 0.00081 2.09987 A36 2.06548 -0.00107 0.00000 -0.00241 -0.00242 2.06306 A37 2.09328 0.00269 0.00000 0.00608 0.00607 2.09936 A38 2.12383 -0.00161 0.00000 -0.00341 -0.00342 2.12041 A39 2.06059 -0.00016 0.00000 -0.00222 -0.00222 2.05837 A40 2.14416 0.00011 0.00000 0.00264 0.00263 2.14679 A41 2.07843 0.00005 0.00000 -0.00043 -0.00043 2.07800 A42 2.10271 -0.00005 0.00000 0.00017 0.00017 2.10288 A43 2.06588 0.00007 0.00000 0.00029 0.00029 2.06617 A44 2.11459 -0.00002 0.00000 -0.00046 -0.00046 2.11413 A45 2.09506 -0.00001 0.00000 0.00007 0.00006 2.09512 A46 2.09319 -0.00001 0.00000 -0.00017 -0.00017 2.09303 A47 2.09493 0.00001 0.00000 0.00010 0.00010 2.09504 A48 2.09419 0.00004 0.00000 -0.00006 -0.00006 2.09413 A49 2.09521 -0.00002 0.00000 0.00004 0.00004 2.09525 A50 2.09378 -0.00002 0.00000 0.00002 0.00002 2.09381 A51 2.09488 -0.00002 0.00000 0.00006 0.00006 2.09495 A52 2.09653 0.00002 0.00000 0.00010 0.00010 2.09664 A53 2.09177 -0.00000 0.00000 -0.00017 -0.00017 2.09160 A54 2.10109 -0.00001 0.00000 0.00017 0.00017 2.10126 A55 2.10753 0.00007 0.00000 0.00104 0.00104 2.10856 A56 2.07455 -0.00006 0.00000 -0.00122 -0.00122 2.07333 D1 1.28972 0.00044 0.00000 0.17362 0.17361 1.46333 D2 -0.82908 -0.00404 0.00000 0.15494 0.15474 -0.67435 D3 -2.85755 0.00259 0.00000 0.20017 0.20031 -2.65724 D4 1.30684 -0.00190 0.00000 0.18149 0.18144 1.48827 D5 -0.85643 0.00132 0.00000 0.18677 0.18694 -0.66949 D6 -2.97523 -0.00316 0.00000 0.16809 0.16806 -2.80717 D7 -2.92110 0.00035 0.00000 0.07980 0.07990 -2.84120 D8 0.25677 -0.00006 0.00000 0.07168 0.07176 0.32853 D9 1.20226 -0.00093 0.00000 0.05501 0.05494 1.25720 D10 -1.90305 -0.00133 0.00000 0.04689 0.04680 -1.85625 D11 -0.82157 -0.00022 0.00000 0.06322 0.06321 -0.75835 D12 2.35630 -0.00063 0.00000 0.05511 0.05508 2.41138 D13 -2.39590 -0.00161 0.00000 0.00160 0.00296 -2.39294 D14 0.81455 -0.00222 0.00000 -0.00336 -0.00246 0.81209 D15 -0.12093 -0.00001 0.00000 0.02797 0.02870 -0.09223 D16 3.08952 -0.00062 0.00000 0.02301 0.02329 3.11281 D17 2.66927 -0.00232 0.00000 -0.04615 -0.04433 2.62495 D18 0.21557 0.00063 0.00000 0.02035 0.02093 0.23650 D19 0.04560 -0.00099 0.00000 -0.03767 -0.03650 0.00910 D20 3.10486 0.00004 0.00000 0.06212 0.06247 -3.11586 D21 3.02007 -0.00120 0.00000 -0.01453 -0.01387 3.00621 D22 -0.20386 -0.00018 0.00000 0.08525 0.08510 -0.11875 D23 0.03792 0.00083 0.00000 0.04697 0.04494 0.08285 D24 -3.06732 0.00019 0.00000 0.00035 0.00176 -3.06556 D25 -1.22014 -0.00009 0.00000 -0.01217 -0.01235 -1.23249 D26 1.93592 -0.00039 0.00000 -0.00998 -0.01017 1.92575 D27 1.83889 0.00084 0.00000 0.08690 0.08708 1.92597 D28 -1.28824 0.00055 0.00000 0.08908 0.08927 -1.19897 D29 -0.20144 -0.00083 0.00000 -0.03250 -0.03151 -0.23295 D30 -3.13278 -0.00041 0.00000 -0.00641 -0.00642 -3.13920 D31 0.00505 -0.00035 0.00000 -0.00305 -0.00307 0.00198 D32 -0.00542 -0.00011 0.00000 -0.00847 -0.00847 -0.01390 D33 3.13241 -0.00005 0.00000 -0.00512 -0.00512 3.12729 D34 3.13620 0.00046 0.00000 0.00565 0.00564 -3.14135 D35 -0.00789 0.00046 0.00000 0.00225 0.00224 -0.00565 D36 0.00889 0.00017 0.00000 0.00784 0.00783 0.01672 D37 -3.13520 0.00017 0.00000 0.00444 0.00443 -3.13077 D38 0.00024 0.00001 0.00000 0.00487 0.00488 0.00512 D39 3.13948 0.00005 0.00000 0.00539 0.00540 -3.13830 D40 -3.13756 -0.00004 0.00000 0.00150 0.00149 -3.13606 D41 0.00169 -0.00001 0.00000 0.00202 0.00202 0.00370 D42 0.00156 0.00002 0.00000 -0.00050 -0.00049 0.00107 D43 3.13906 0.00001 0.00000 -0.00123 -0.00123 3.13783 D44 -3.13767 -0.00001 0.00000 -0.00103 -0.00102 -3.13869 D45 -0.00017 -0.00002 0.00000 -0.00176 -0.00176 -0.00192 D46 0.00191 0.00004 0.00000 -0.00014 -0.00014 0.00177 D47 3.14070 -0.00007 0.00000 -0.00352 -0.00352 3.13718 D48 -3.13559 0.00005 0.00000 0.00059 0.00059 -3.13500 D49 0.00320 -0.00006 0.00000 -0.00279 -0.00279 0.00041 D50 -0.00719 -0.00014 0.00000 -0.00360 -0.00360 -0.01080 D51 3.13692 -0.00014 0.00000 -0.00016 -0.00017 3.13675 D52 3.13719 -0.00003 0.00000 -0.00024 -0.00024 3.13695 D53 -0.00188 -0.00003 0.00000 0.00320 0.00319 0.00131 D54 -3.13233 -0.00030 0.00000 -0.04612 -0.04611 3.10475 D55 0.00389 -0.00029 0.00000 -0.04824 -0.04823 -0.04434 D56 -0.02768 0.00021 0.00000 -0.03765 -0.03766 -0.06534 D57 3.10854 0.00022 0.00000 -0.03977 -0.03978 3.06875 D58 3.14154 -0.00001 0.00000 0.00038 0.00038 -3.14126 D59 -0.00066 -0.00002 0.00000 -0.00057 -0.00057 -0.00123 D60 0.00512 -0.00002 0.00000 0.00241 0.00241 0.00752 D61 -3.13708 -0.00003 0.00000 0.00146 0.00146 -3.13563 D62 -3.13758 0.00000 0.00000 0.00237 0.00237 -3.13520 D63 -0.00268 0.00004 0.00000 0.00003 0.00003 -0.00265 D64 -0.00141 0.00001 0.00000 0.00023 0.00023 -0.00119 D65 3.13348 0.00005 0.00000 -0.00212 -0.00212 3.13136 D66 -0.00462 0.00002 0.00000 -0.00289 -0.00289 -0.00750 D67 3.13875 0.00000 0.00000 -0.00284 -0.00284 3.13590 D68 3.13760 0.00002 0.00000 -0.00191 -0.00191 3.13569 D69 -0.00222 0.00000 0.00000 -0.00186 -0.00186 -0.00409 D70 0.00037 -0.00000 0.00000 0.00071 0.00071 0.00108 D71 -3.14029 -0.00001 0.00000 0.00052 0.00052 -3.13977 D72 3.14019 0.00001 0.00000 0.00066 0.00066 3.14086 D73 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00001 D74 0.00331 -0.00001 0.00000 0.00192 0.00192 0.00523 D75 -3.13856 -0.00001 0.00000 0.00152 0.00152 -3.13705 D76 -3.13921 0.00000 0.00000 0.00211 0.00211 -3.13710 D77 0.00210 -0.00000 0.00000 0.00171 0.00171 0.00381 D78 -0.00278 0.00000 0.00000 -0.00238 -0.00238 -0.00516 D79 -3.13780 -0.00003 0.00000 -0.00009 -0.00009 -3.13789 D80 3.13910 0.00001 0.00000 -0.00198 -0.00198 3.13712 D81 0.00408 -0.00002 0.00000 0.00031 0.00031 0.00439 Item Value Threshold Converged? Maximum Force 0.036075 0.000450 NO RMS Force 0.004302 0.000300 NO Maximum Displacement 0.874233 0.001800 NO RMS Displacement 0.189199 0.001200 NO Predicted change in Energy=-5.237580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605296 0.089291 0.006370 2 7 0 -0.423851 0.378036 1.432016 3 6 0 1.298588 1.194207 2.326745 4 6 0 1.516294 0.573318 3.366676 5 7 0 -0.142387 -0.862186 3.297627 6 7 0 -0.560701 -0.575917 2.267984 7 6 0 2.201265 0.244018 4.588649 8 6 0 3.472962 -0.342690 4.542316 9 6 0 4.140673 -0.666661 5.716394 10 6 0 3.551212 -0.417601 6.951872 11 6 0 2.285100 0.158218 7.005645 12 6 0 1.610297 0.481614 5.836182 13 1 0 0.623756 0.925296 5.879425 14 1 0 1.817204 0.351722 7.963737 15 1 0 4.072493 -0.674359 7.866265 16 1 0 5.124953 -1.117142 5.664869 17 1 0 3.929496 -0.541189 3.580764 18 1 0 1.460358 1.985124 1.628976 19 6 0 -0.060035 -1.250673 -0.499574 20 6 0 0.134767 -1.424031 -1.973740 21 6 0 0.675298 -2.633401 -2.426040 22 6 0 0.878560 -2.850139 -3.779976 23 6 0 0.536119 -1.864336 -4.703419 24 6 0 -0.008698 -0.661796 -4.266407 25 6 0 -0.206076 -0.440211 -2.908383 26 1 0 -0.634666 0.501451 -2.590750 27 1 0 -0.279644 0.104446 -4.982513 28 1 0 0.693387 -2.034300 -5.761946 29 1 0 1.302400 -3.787507 -4.119530 30 1 0 0.929791 -3.388921 -1.694012 31 8 0 0.174822 -2.147466 0.279173 32 1 0 -1.668977 0.148604 -0.266617 33 1 0 -0.115196 0.913450 -0.509017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465865 0.000000 3 C 3.198399 2.105582 0.000000 4 C 4.003384 2.746854 1.230592 0.000000 5 N 3.457161 2.257848 2.692169 2.194689 0.000000 6 N 2.357835 1.275773 2.567830 2.615678 1.147650 7 C 5.375686 4.107740 2.614172 1.439042 2.895364 8 C 6.115031 5.037715 3.463916 2.459625 3.858741 9 C 7.463247 6.346824 4.798958 3.734446 4.922730 10 C 8.110086 6.848575 5.391107 4.239863 5.214771 11 C 7.572911 6.200974 4.892707 3.742387 4.547892 12 C 6.248958 4.852337 3.594593 2.472995 3.364813 13 H 6.058237 4.601785 3.626188 2.689687 3.232298 14 H 8.322083 6.905534 5.723148 4.612225 5.204436 15 H 9.178389 7.919862 6.470886 5.323265 6.218758 16 H 8.143086 7.137355 5.579111 4.600192 5.780460 17 H 5.808454 4.941025 3.392026 2.666741 4.094318 18 H 3.239438 2.484305 1.067053 2.239627 3.668837 19 C 1.532578 2.552664 3.976352 4.556276 3.817910 20 C 2.599745 3.893414 5.167575 5.866691 5.308464 21 C 3.869056 5.016121 6.134170 6.674270 6.046997 22 C 5.017818 6.267555 7.336566 7.949931 7.422045 23 C 5.225094 6.602525 7.704496 8.487010 8.092059 24 C 4.379119 5.807376 6.973048 7.881311 7.567868 25 C 2.989237 4.422219 5.686995 6.585604 6.220666 26 H 2.629786 4.030176 5.329085 6.334250 6.064225 27 H 4.999524 6.421980 7.556696 8.553023 8.337501 28 H 6.282491 7.669464 8.730204 9.529355 9.173235 29 H 5.974273 7.152018 8.146899 8.666363 8.103033 30 H 4.164823 5.078815 6.107992 6.453982 5.696526 31 O 2.384552 2.840003 4.077031 4.328382 3.296002 32 H 1.099753 2.118568 4.077408 4.850479 4.006995 33 H 1.088604 2.037043 3.181063 4.218821 4.200495 6 7 8 9 10 6 N 0.000000 7 C 3.699492 0.000000 8 C 4.636532 1.401281 0.000000 9 C 5.831182 2.421249 1.388976 0.000000 10 C 6.234717 2.800878 2.411990 1.391367 0.000000 11 C 5.575210 2.419971 2.780272 2.405357 1.391940 12 C 4.308555 1.400727 2.413108 2.781311 2.412572 13 H 4.086451 2.149133 3.393173 3.863885 3.394630 14 H 6.241518 3.398576 3.863918 3.389124 2.150003 15 H 7.267526 3.884286 3.393829 2.150966 1.083408 16 H 6.645180 3.399847 2.142189 1.083695 2.149976 17 H 4.678298 2.149224 1.082778 2.149710 3.394516 18 H 3.324446 3.512842 4.237553 5.560849 6.203062 19 C 2.892290 5.765205 6.223115 7.524977 8.322209 20 C 4.381232 7.079390 7.400800 8.703968 9.609972 21 C 5.272076 7.733950 7.850622 9.065104 10.056136 22 C 6.619772 9.019825 9.070765 10.275700 11.323996 23 C 7.173807 9.672663 9.819576 11.090525 12.125578 24 C 6.558227 9.171502 9.477203 10.810810 11.772101 25 C 5.190275 7.903731 8.310100 9.660864 10.551889 26 H 4.977298 7.723507 8.274408 9.652824 10.460778 27 H 7.287770 9.888455 10.247164 11.601742 12.545020 28 H 8.257081 10.705104 10.805805 12.062608 13.130958 29 H 7.388220 9.638130 9.571086 10.702377 11.789376 30 H 5.082516 7.367952 7.391822 8.522592 9.510620 31 O 2.639343 5.328908 5.684131 6.890873 7.675764 32 H 2.859617 6.209790 7.057390 8.379326 8.926228 33 H 3.182518 5.639178 6.322083 7.704863 8.418973 11 12 13 14 15 11 C 0.000000 12 C 1.388376 0.000000 13 H 2.148684 1.082583 0.000000 14 H 1.083657 2.141535 2.469344 0.000000 15 H 2.151424 3.394101 4.289547 2.479652 0.000000 16 H 3.389541 3.864994 4.947561 4.287606 2.479894 17 H 3.863032 3.392893 4.285130 4.946668 4.289954 18 H 5.738149 4.470304 4.459760 6.551683 7.266353 19 C 7.988300 6.777362 6.774514 8.815857 9.348646 20 C 9.367860 8.173345 8.211617 10.234127 10.625131 21 C 9.967009 8.879294 9.035913 10.870251 11.014096 22 C 11.285309 10.203260 10.374144 12.208512 12.270704 23 C 12.010489 10.850832 10.944694 12.923194 13.111787 24 C 11.532262 10.295185 10.288671 12.407157 12.800703 25 C 10.239728 8.978664 8.931898 11.087102 11.595432 26 H 10.036615 8.720863 8.573630 10.836572 11.527752 27 H 12.259557 10.989008 10.930307 13.117290 13.588184 28 H 13.051899 11.903241 12.011893 13.976782 14.106592 29 H 11.844998 10.836808 11.074754 12.782942 12.689539 30 H 9.492264 8.493995 8.721414 10.394808 10.423259 31 O 7.417202 6.312924 6.403611 8.245962 8.655972 32 H 8.277718 6.936043 6.605581 8.940550 9.989270 33 H 7.924768 6.589793 6.431048 8.708460 9.497538 16 17 18 19 20 16 H 0.000000 17 H 2.470695 0.000000 18 H 6.272300 4.035887 0.000000 19 C 8.056196 5.750555 4.160853 0.000000 20 C 9.129321 6.784681 5.134110 1.497053 0.000000 21 C 9.357418 7.144848 6.195986 2.482724 1.399759 22 C 10.499535 8.295780 7.278394 3.768327 2.418574 23 C 11.362971 9.049499 7.468051 4.290023 2.793940 24 C 11.188921 8.780775 6.627205 3.812930 2.420310 25 C 10.118239 7.695596 5.408039 2.545690 1.399154 26 H 10.195505 7.746372 4.939281 2.788039 2.163379 27 H 12.002862 9.563651 7.090581 4.688424 3.400102 28 H 12.290324 9.999401 8.448061 5.373479 3.877498 29 H 10.838692 8.759837 8.148224 4.625564 3.399089 30 H 8.770034 6.703064 6.340671 2.641693 2.138015 31 O 7.387225 5.251496 4.533528 1.210720 2.366555 32 H 9.107257 6.827961 4.093753 2.144980 2.939548 33 H 8.348613 5.933112 2.863891 2.164846 2.769785 21 22 23 24 25 21 C 0.000000 22 C 1.386158 0.000000 23 C 2.407756 1.393492 0.000000 24 C 2.782449 2.410951 1.390650 0.000000 25 C 2.412375 2.782779 2.408555 1.390066 0.000000 26 H 3.401534 3.864876 3.380985 2.133730 1.082270 27 H 3.865653 3.393686 2.149294 1.083212 2.145711 28 H 3.389325 2.151299 1.083559 2.147866 3.390129 29 H 2.143159 1.083327 2.150977 3.392731 3.866105 30 H 1.082332 2.155031 3.396450 3.864607 3.385230 31 O 2.793704 4.179197 5.003691 4.785727 3.635975 32 H 4.230636 5.275045 5.347859 4.405859 3.076640 33 H 4.108528 5.084419 5.072801 4.075624 2.756377 26 27 28 29 30 26 H 0.000000 27 H 2.450343 0.000000 28 H 4.272030 2.475589 0.000000 29 H 4.948188 4.288928 2.478339 0.000000 30 H 4.287968 4.947786 4.294063 2.486131 0.000000 31 O 3.988546 5.741340 6.064391 4.828018 2.450438 32 H 2.568247 4.916490 6.367454 6.258354 4.615749 33 H 2.184766 4.549032 6.077524 6.094619 4.583296 31 32 33 31 O 0.000000 32 H 2.994899 0.000000 33 H 3.174045 1.748708 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547954 1.575688 0.111044 2 7 0 0.096222 1.765692 0.039399 3 6 0 -1.331906 0.947810 1.352789 4 6 0 -2.277063 0.539377 0.678834 5 7 0 -1.550704 1.048650 -1.328578 6 7 0 -0.509170 1.428370 -1.031727 7 6 0 -3.563299 -0.057872 0.434432 8 6 0 -3.750197 -1.430064 0.648310 9 6 0 -4.987246 -2.016019 0.412471 10 6 0 -6.053249 -1.247594 -0.044761 11 6 0 -5.873096 0.114710 -0.266505 12 6 0 -4.638527 0.706629 -0.036163 13 1 0 -4.498618 1.765414 -0.213320 14 1 0 -6.697053 0.719544 -0.626481 15 1 0 -7.016283 -1.707517 -0.231337 16 1 0 -5.117575 -3.077876 0.585301 17 1 0 -2.919209 -2.028986 0.999251 18 1 0 -0.837942 1.187818 2.267665 19 6 0 2.108494 0.303465 -0.533966 20 6 0 3.490918 -0.130595 -0.157587 21 6 0 3.980257 -1.317494 -0.715389 22 6 0 5.253066 -1.768923 -0.402975 23 6 0 6.059752 -1.035807 0.465138 24 6 0 5.587190 0.148802 1.019478 25 6 0 4.308185 0.598745 0.712913 26 1 0 3.962054 1.525012 1.152835 27 1 0 6.213849 0.722702 1.691256 28 1 0 7.055359 -1.387705 0.708106 29 1 0 5.620598 -2.691505 -0.835827 30 1 0 3.340910 -1.870003 -1.391712 31 8 0 1.452753 -0.308750 -1.347010 32 1 0 2.071649 2.438075 -0.326550 33 1 0 1.778392 1.590892 1.174870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9915394 0.1222138 0.1165900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1310.6069662329 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.48D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 4.92D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999027 -0.044095 0.000542 -0.001132 Ang= -5.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.080615487 A.U. after 17 cycles NFock= 17 Conv=0.19D-08 -V/T= 2.0040 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 -0.001182252 0.004263615 0.005890520 2 7 0.003034223 -0.009477818 -0.004719498 3 6 0.000486557 0.004814212 -0.007190891 4 6 0.000071708 0.000191435 0.005822048 5 7 0.004726039 -0.005832780 0.013215842 6 7 -0.007874583 0.008350910 -0.011335672 7 6 -0.001473344 -0.003003751 -0.001205801 8 6 0.000671996 0.000368230 0.000395156 9 6 -0.000122748 0.000039585 -0.000183876 10 6 0.000110888 -0.000092443 0.000182335 11 6 0.000033893 0.000343957 -0.000250019 12 6 0.000153696 0.000618870 0.000317329 13 1 -0.000238332 -0.000498239 0.000038671 14 1 0.000006764 0.000039792 -0.000002153 15 1 0.000005554 0.000032075 -0.000002537 16 1 -0.000027854 -0.000081177 0.000001648 17 1 0.000004084 -0.000074291 0.000031016 18 1 -0.000716936 -0.000935376 -0.000714817 19 6 0.000177149 0.000376444 -0.000015328 20 6 -0.000663275 -0.000008730 0.000051894 21 6 0.000039826 -0.000062836 0.000176287 22 6 -0.000063979 -0.000011096 -0.000018022 23 6 0.000027740 -0.000028127 0.000025166 24 6 -0.000031046 0.000028820 0.000099622 25 6 -0.000039314 -0.000056698 -0.000064735 26 1 0.000056385 0.000054545 0.000007419 27 1 0.000009567 0.000003360 0.000020906 28 1 -0.000001620 -0.000001764 0.000009086 29 1 -0.000010207 0.000008443 0.000020305 30 1 0.000059142 0.000004301 -0.000028799 31 8 0.001300047 -0.000092539 -0.000293888 32 1 0.000851703 -0.000343960 0.000499579 33 1 0.000618532 0.001063033 -0.000778797 ------------------------------------------------------------------- Cartesian Forces: Max 0.013215842 RMS 0.002839121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013374320 RMS 0.001436160 Search for a saddle point. Step number 13 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07635 -0.00064 0.00171 0.00209 0.00334 Eigenvalues --- 0.00387 0.00767 0.01142 0.01453 0.01578 Eigenvalues --- 0.01683 0.01686 0.01700 0.01751 0.01779 Eigenvalues --- 0.02168 0.02184 0.02285 0.02343 0.02415 Eigenvalues --- 0.02459 0.02500 0.02626 0.02696 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03180 0.03350 Eigenvalues --- 0.04505 0.05220 0.05384 0.09009 0.10487 Eigenvalues --- 0.10729 0.10934 0.10963 0.11396 0.11525 Eigenvalues --- 0.11870 0.12112 0.12388 0.12433 0.12739 Eigenvalues --- 0.12789 0.14103 0.17427 0.17942 0.18591 Eigenvalues --- 0.19173 0.19298 0.19399 0.19596 0.19668 Eigenvalues --- 0.20261 0.21195 0.23169 0.23637 0.26751 Eigenvalues --- 0.28415 0.29334 0.29726 0.31920 0.32055 Eigenvalues --- 0.33196 0.34262 0.34961 0.35345 0.35545 Eigenvalues --- 0.35568 0.35587 0.35729 0.35811 0.35860 Eigenvalues --- 0.36421 0.36444 0.36921 0.38191 0.40933 Eigenvalues --- 0.41215 0.41840 0.41970 0.45506 0.45527 Eigenvalues --- 0.45869 0.45970 0.50443 0.50461 0.52965 Eigenvalues --- 0.72481 0.81772 0.82213 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 R6 1 0.73335 0.56005 0.22696 -0.11864 -0.10800 A14 A12 A9 R7 A16 1 0.10734 0.10544 -0.09811 -0.08781 -0.08420 RFO step: Lambda0=4.036117321D-06 Lambda=-3.41407142D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.14271088 RMS(Int)= 0.02421573 Iteration 2 RMS(Cart)= 0.08671013 RMS(Int)= 0.00368057 Iteration 3 RMS(Cart)= 0.00375550 RMS(Int)= 0.00335005 Iteration 4 RMS(Cart)= 0.00000662 RMS(Int)= 0.00335005 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00335005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77008 -0.00661 0.00000 -0.01250 -0.01250 2.75758 R2 2.89615 0.00012 0.00000 0.00311 0.00311 2.89926 R3 2.07823 -0.00097 0.00000 -0.00107 -0.00107 2.07716 R4 2.05716 0.00145 0.00000 0.00077 0.00077 2.05793 R5 3.97897 -0.00088 0.00000 -0.10472 -0.10074 3.87824 R6 2.41086 -0.00191 0.00000 -0.04988 -0.04672 2.36414 R7 2.32548 0.00702 0.00000 0.05376 0.05254 2.37802 R8 2.01644 -0.00033 0.00000 0.00182 0.00182 2.01826 R9 4.14736 0.00037 0.00000 0.15131 0.14646 4.29382 R10 2.71940 -0.00046 0.00000 -0.01264 -0.01264 2.70676 R11 2.16874 0.01337 0.00000 0.05203 0.05238 2.22112 R12 2.64804 0.00042 0.00000 0.00372 0.00373 2.65177 R13 2.64699 0.00026 0.00000 0.00298 0.00299 2.64998 R14 2.62478 -0.00012 0.00000 -0.00132 -0.00132 2.62347 R15 2.04615 -0.00001 0.00000 0.00025 0.00025 2.04641 R16 2.62930 0.00003 0.00000 0.00035 0.00033 2.62963 R17 2.04789 0.00001 0.00000 0.00003 0.00003 2.04792 R18 2.63039 0.00006 0.00000 0.00075 0.00074 2.63113 R19 2.04735 -0.00001 0.00000 -0.00010 -0.00010 2.04724 R20 2.62365 -0.00015 0.00000 -0.00159 -0.00159 2.62206 R21 2.04781 0.00000 0.00000 0.00001 0.00001 2.04782 R22 2.04578 0.00001 0.00000 -0.00060 -0.00060 2.04518 R23 2.82902 -0.00037 0.00000 -0.00153 -0.00153 2.82749 R24 2.28793 0.00013 0.00000 -0.00060 -0.00060 2.28733 R25 2.64516 -0.00001 0.00000 0.00002 0.00002 2.64518 R26 2.64402 -0.00006 0.00000 -0.00016 -0.00016 2.64386 R27 2.61946 -0.00004 0.00000 -0.00008 -0.00008 2.61938 R28 2.04531 -0.00001 0.00000 -0.00000 -0.00000 2.04531 R29 2.63332 -0.00001 0.00000 0.00008 0.00008 2.63340 R30 2.04719 -0.00002 0.00000 -0.00004 -0.00004 2.04715 R31 2.62795 0.00004 0.00000 0.00004 0.00004 2.62799 R32 2.04763 -0.00001 0.00000 -0.00003 -0.00003 2.04760 R33 2.62684 -0.00012 0.00000 -0.00007 -0.00007 2.62677 R34 2.04697 -0.00001 0.00000 -0.00003 -0.00003 2.04694 R35 2.04519 0.00003 0.00000 0.00028 0.00028 2.04548 A1 2.03673 0.00050 0.00000 -0.02074 -0.02076 2.01597 A2 1.92891 -0.00088 0.00000 0.00972 0.00978 1.93870 A3 1.82926 0.00058 0.00000 0.00117 0.00105 1.83031 A4 1.88527 0.00054 0.00000 0.01201 0.01206 1.89734 A5 1.92352 -0.00093 0.00000 -0.00158 -0.00168 1.92185 A6 1.85156 0.00014 0.00000 0.00063 0.00061 1.85217 A7 2.20295 -0.00265 0.00000 0.01766 -0.01172 2.19123 A8 2.06771 0.00254 0.00000 0.16701 0.15169 2.21940 A9 1.67011 0.00124 0.00000 0.07885 0.06928 1.73939 A10 1.88414 -0.00048 0.00000 -0.00202 0.00155 1.88569 A11 1.70465 -0.00088 0.00000 0.00189 -0.00153 1.70312 A12 2.69003 0.00137 0.00000 0.00738 0.00421 2.69423 A13 1.74134 0.00152 0.00000 -0.01386 -0.01697 1.72438 A14 2.73194 0.00117 0.00000 0.03864 0.03924 2.77118 A15 1.80985 -0.00269 0.00000 -0.02549 -0.02488 1.78497 A16 1.71181 -0.00286 0.00000 -0.04787 -0.04914 1.66268 A17 2.39691 0.00067 0.00000 -0.00237 0.00484 2.40175 A18 2.09406 0.00061 0.00000 0.00007 -0.00006 2.09400 A19 2.11373 -0.00039 0.00000 0.00291 0.00278 2.11651 A20 2.07528 -0.00021 0.00000 -0.00259 -0.00265 2.07263 A21 2.10131 0.00005 0.00000 0.00169 0.00172 2.10303 A22 2.08147 0.00002 0.00000 -0.00246 -0.00247 2.07899 A23 2.10041 -0.00007 0.00000 0.00077 0.00075 2.10117 A24 2.10037 0.00007 0.00000 -0.00022 -0.00023 2.10014 A25 2.08678 -0.00003 0.00000 0.00030 0.00030 2.08708 A26 2.09604 -0.00004 0.00000 -0.00007 -0.00007 2.09597 A27 2.08715 -0.00008 0.00000 -0.00054 -0.00055 2.08660 A28 2.09806 0.00004 0.00000 0.00042 0.00043 2.09849 A29 2.09796 0.00003 0.00000 0.00012 0.00013 2.09809 A30 2.10124 0.00013 0.00000 0.00153 0.00153 2.10277 A31 2.09528 -0.00005 0.00000 -0.00067 -0.00068 2.09461 A32 2.08664 -0.00007 0.00000 -0.00088 -0.00088 2.08576 A33 2.10091 0.00004 0.00000 0.00009 0.00012 2.10103 A34 2.08239 0.00003 0.00000 0.00004 0.00001 2.08240 A35 2.09987 -0.00007 0.00000 -0.00009 -0.00012 2.09976 A36 2.06306 -0.00047 0.00000 0.00071 0.00071 2.06377 A37 2.09936 0.00100 0.00000 -0.00410 -0.00410 2.09526 A38 2.12041 -0.00052 0.00000 0.00347 0.00347 2.12388 A39 2.05837 -0.00022 0.00000 -0.00059 -0.00060 2.05777 A40 2.14679 0.00010 0.00000 -0.00002 -0.00002 2.14677 A41 2.07800 0.00012 0.00000 0.00057 0.00057 2.07857 A42 2.10288 -0.00008 0.00000 -0.00043 -0.00043 2.10245 A43 2.06617 0.00008 0.00000 0.00019 0.00019 2.06636 A44 2.11413 0.00000 0.00000 0.00023 0.00024 2.11437 A45 2.09512 -0.00001 0.00000 -0.00001 -0.00001 2.09511 A46 2.09303 -0.00001 0.00000 -0.00004 -0.00004 2.09299 A47 2.09504 0.00002 0.00000 0.00005 0.00005 2.09509 A48 2.09413 0.00003 0.00000 0.00021 0.00021 2.09433 A49 2.09525 -0.00002 0.00000 -0.00007 -0.00007 2.09518 A50 2.09381 -0.00001 0.00000 -0.00014 -0.00013 2.09367 A51 2.09495 0.00000 0.00000 -0.00012 -0.00012 2.09483 A52 2.09664 0.00002 0.00000 0.00006 0.00006 2.09669 A53 2.09160 -0.00002 0.00000 0.00006 0.00006 2.09166 A54 2.10126 -0.00005 0.00000 -0.00027 -0.00027 2.10098 A55 2.10856 0.00003 0.00000 0.00019 0.00019 2.10875 A56 2.07333 0.00002 0.00000 0.00003 0.00003 2.07336 D1 1.46333 -0.00007 0.00000 0.35852 0.36242 1.82575 D2 -0.67435 -0.00227 0.00000 0.00511 0.00129 -0.67306 D3 -2.65724 0.00030 0.00000 0.36694 0.37079 -2.28645 D4 1.48827 -0.00190 0.00000 0.01353 0.00965 1.49793 D5 -0.66949 0.00037 0.00000 0.37270 0.37655 -0.29294 D6 -2.80717 -0.00183 0.00000 0.01930 0.01542 -2.79175 D7 -2.84120 -0.00083 0.00000 0.09272 0.09267 -2.74853 D8 0.32853 -0.00095 0.00000 0.08946 0.08941 0.41794 D9 1.25720 -0.00046 0.00000 0.08507 0.08509 1.34229 D10 -1.85625 -0.00059 0.00000 0.08181 0.08183 -1.77442 D11 -0.75835 -0.00043 0.00000 0.07841 0.07844 -0.67991 D12 2.41138 -0.00056 0.00000 0.07515 0.07518 2.48656 D13 -2.39294 -0.00250 0.00000 -0.26435 -0.25585 -2.64880 D14 0.81209 -0.00272 0.00000 -0.31737 -0.30801 0.50408 D15 -0.09223 0.00047 0.00000 0.07952 0.07915 -0.01308 D16 3.11281 0.00024 0.00000 0.02650 0.02699 3.13980 D17 2.62495 -0.00106 0.00000 0.13655 0.15230 2.77724 D18 0.23650 -0.00043 0.00000 -0.07912 -0.08333 0.15317 D19 0.00910 -0.00053 0.00000 -0.05399 -0.05002 -0.04092 D20 -3.11586 -0.00034 0.00000 0.05242 0.05400 -3.06185 D21 3.00621 -0.00044 0.00000 0.06526 0.06861 3.07482 D22 -0.11875 -0.00026 0.00000 0.17166 0.17264 0.05388 D23 0.08285 0.00002 0.00000 0.02535 0.01962 0.10247 D24 -3.06556 -0.00004 0.00000 -0.01762 -0.01817 -3.08373 D25 -1.23249 0.00031 0.00000 0.02506 0.02643 -1.20606 D26 1.92575 -0.00014 0.00000 -0.00246 -0.00112 1.92463 D27 1.92597 0.00048 0.00000 0.13293 0.13159 2.05757 D28 -1.19897 0.00004 0.00000 0.10541 0.10404 -1.09493 D29 -0.23295 0.00036 0.00000 0.06096 0.06309 -0.16985 D30 -3.13920 -0.00034 0.00000 -0.02436 -0.02433 3.11965 D31 0.00198 -0.00036 0.00000 -0.02371 -0.02368 -0.02170 D32 -0.01390 0.00009 0.00000 0.00260 0.00259 -0.01131 D33 3.12729 0.00007 0.00000 0.00325 0.00323 3.13052 D34 -3.14135 0.00046 0.00000 0.03185 0.03186 -3.10949 D35 -0.00565 0.00056 0.00000 0.03897 0.03898 0.03333 D36 0.01672 0.00001 0.00000 0.00460 0.00460 0.02132 D37 -3.13077 0.00011 0.00000 0.01173 0.01173 -3.11904 D38 0.00512 -0.00013 0.00000 -0.00782 -0.00781 -0.00269 D39 -3.13830 -0.00008 0.00000 -0.00385 -0.00384 3.14104 D40 -3.13606 -0.00011 0.00000 -0.00847 -0.00846 3.13866 D41 0.00370 -0.00006 0.00000 -0.00450 -0.00450 -0.00079 D42 0.00107 0.00006 0.00000 0.00581 0.00581 0.00688 D43 3.13783 0.00006 0.00000 0.00550 0.00550 -3.13985 D44 -3.13869 0.00001 0.00000 0.00182 0.00182 -3.13687 D45 -0.00192 0.00001 0.00000 0.00151 0.00151 -0.00041 D46 0.00177 0.00005 0.00000 0.00142 0.00142 0.00319 D47 3.13718 -0.00003 0.00000 -0.00300 -0.00300 3.13418 D48 -3.13500 0.00005 0.00000 0.00173 0.00173 -3.13327 D49 0.00041 -0.00003 0.00000 -0.00269 -0.00269 -0.00228 D50 -0.01080 -0.00009 0.00000 -0.00666 -0.00667 -0.01746 D51 3.13675 -0.00019 0.00000 -0.01387 -0.01386 3.12289 D52 3.13695 -0.00001 0.00000 -0.00226 -0.00227 3.13468 D53 0.00131 -0.00011 0.00000 -0.00946 -0.00946 -0.00815 D54 3.10475 -0.00006 0.00000 -0.11997 -0.11997 2.98477 D55 -0.04434 -0.00006 0.00000 -0.12542 -0.12543 -0.16977 D56 -0.06534 0.00010 0.00000 -0.11679 -0.11679 -0.18213 D57 3.06875 0.00009 0.00000 -0.12225 -0.12224 2.94651 D58 -3.14126 -0.00004 0.00000 -0.00246 -0.00246 3.13947 D59 -0.00123 -0.00004 0.00000 -0.00326 -0.00326 -0.00449 D60 0.00752 -0.00003 0.00000 0.00278 0.00278 0.01030 D61 -3.13563 -0.00003 0.00000 0.00198 0.00198 -3.13365 D62 -3.13520 0.00002 0.00000 0.00827 0.00827 -3.12693 D63 -0.00265 0.00005 0.00000 0.00242 0.00243 -0.00023 D64 -0.00119 0.00002 0.00000 0.00275 0.00275 0.00157 D65 3.13136 0.00004 0.00000 -0.00309 -0.00309 3.12827 D66 -0.00750 0.00003 0.00000 -0.00522 -0.00521 -0.01272 D67 3.13590 0.00001 0.00000 -0.00531 -0.00531 3.13059 D68 3.13569 0.00002 0.00000 -0.00439 -0.00439 3.13130 D69 -0.00409 0.00001 0.00000 -0.00449 -0.00449 -0.00858 D70 0.00108 -0.00001 0.00000 0.00212 0.00212 0.00320 D71 -3.13977 -0.00001 0.00000 0.00174 0.00174 -3.13802 D72 3.14086 0.00001 0.00000 0.00222 0.00222 -3.14011 D73 0.00001 0.00000 0.00000 0.00184 0.00184 0.00185 D74 0.00523 -0.00001 0.00000 0.00340 0.00340 0.00863 D75 -3.13705 -0.00002 0.00000 0.00289 0.00289 -3.13415 D76 -3.13710 -0.00000 0.00000 0.00377 0.00377 -3.13333 D77 0.00381 -0.00001 0.00000 0.00327 0.00327 0.00707 D78 -0.00516 0.00001 0.00000 -0.00584 -0.00584 -0.01100 D79 -3.13789 -0.00002 0.00000 -0.00011 -0.00011 -3.13800 D80 3.13712 0.00001 0.00000 -0.00534 -0.00534 3.13178 D81 0.00439 -0.00002 0.00000 0.00039 0.00039 0.00478 Item Value Threshold Converged? Maximum Force 0.013374 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.803593 0.001800 NO RMS Displacement 0.218443 0.001200 NO Predicted change in Energy=-2.773728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498412 -0.022793 0.016219 2 7 0 -0.227268 0.087112 1.445838 3 6 0 1.397326 1.019945 2.283902 4 6 0 1.638725 0.465527 3.387492 5 7 0 -0.078164 -1.022616 3.411788 6 7 0 -0.452820 -0.772755 2.326113 7 6 0 2.267746 0.225284 4.651711 8 6 0 3.594608 -0.228883 4.699607 9 6 0 4.223252 -0.440360 5.919197 10 6 0 3.544776 -0.200951 7.110308 11 6 0 2.226346 0.244987 7.071978 12 6 0 1.586878 0.447444 5.857338 13 1 0 0.556521 0.777538 5.830914 14 1 0 1.688723 0.427179 7.995063 15 1 0 4.037360 -0.364956 8.061162 16 1 0 5.248207 -0.791792 5.938907 17 1 0 4.122596 -0.412292 3.772090 18 1 0 1.560997 1.738985 1.511342 19 6 0 -0.231858 -1.401087 -0.602723 20 6 0 0.014887 -1.479803 -2.076381 21 6 0 0.445034 -2.702850 -2.604101 22 6 0 0.687096 -2.835877 -3.962418 23 6 0 0.488187 -1.752378 -4.815881 24 6 0 0.050218 -0.535633 -4.304329 25 6 0 -0.179417 -0.396744 -2.940454 26 1 0 -0.523260 0.558165 -2.564218 27 1 0 -0.111729 0.306022 -4.966675 28 1 0 0.674214 -1.857244 -5.878173 29 1 0 1.029568 -3.783622 -4.359959 30 1 0 0.584516 -3.535215 -1.926491 31 8 0 -0.250421 -2.391622 0.092665 32 1 0 -1.531603 0.273300 -0.214112 33 1 0 0.141436 0.726256 -0.447961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459249 0.000000 3 C 3.134248 2.052275 0.000000 4 C 4.021354 2.719401 1.258397 0.000000 5 N 3.564567 2.262451 2.760661 2.272194 0.000000 6 N 2.429018 1.251051 2.576547 2.652250 1.175367 7 C 5.403791 4.064703 2.644927 1.432354 2.932228 8 C 6.223295 5.029274 3.496176 2.455470 3.972121 9 C 7.570576 6.332163 4.830499 3.729604 5.012813 10 C 8.167326 6.811572 5.421838 4.235161 5.242126 11 C 7.568338 6.139918 4.920722 3.737563 4.507169 12 C 6.219986 4.783544 3.623966 2.470457 3.303658 13 H 5.963564 4.507760 3.653356 2.690507 3.081485 14 H 8.285408 6.832204 5.749230 4.608002 5.121544 15 H 9.241828 7.883775 6.501112 5.318491 6.243935 16 H 8.288137 7.137294 5.609879 4.595534 5.899986 17 H 5.967578 4.958041 3.419518 2.662349 4.260129 18 H 3.095226 2.435337 1.068015 2.268848 3.731619 19 C 1.534221 2.532067 4.104661 4.785932 4.035240 20 C 2.601025 3.862628 5.212672 6.022878 5.507965 21 C 3.865084 4.963657 6.217606 6.882055 6.268001 22 C 5.014820 6.215236 7.374842 8.113324 7.632329 23 C 5.226283 6.565419 7.675886 8.575440 8.279362 24 C 4.385332 5.790443 6.902124 7.917688 7.732535 25 C 2.997251 4.413158 5.637998 6.640184 6.383803 26 H 2.645144 4.048463 5.235089 6.332899 6.197550 27 H 5.008681 6.417289 7.440282 8.537074 8.483221 28 H 6.283640 7.631143 8.684502 9.600942 9.357674 29 H 5.969045 7.090100 8.206729 8.857163 8.321675 30 H 4.157399 5.015263 6.256002 6.734665 5.937131 31 O 2.383000 2.824135 4.376685 4.752689 3.594499 32 H 1.099185 2.119290 3.921247 4.802028 4.115705 33 H 1.089011 2.032468 3.021025 4.125597 4.243164 6 7 8 9 10 6 N 0.000000 7 C 3.715639 0.000000 8 C 4.723447 1.403255 0.000000 9 C 5.906470 2.423552 1.388278 0.000000 10 C 6.260692 2.803066 2.411378 1.391543 0.000000 11 C 5.544093 2.420701 2.779360 2.405460 1.392332 12 C 4.256620 1.402310 2.414278 2.782532 2.413237 13 H 3.963056 2.150302 3.394513 3.864710 3.394696 14 H 6.177625 3.399122 3.863010 3.389052 2.149947 15 H 7.295122 3.886420 3.393316 2.151337 1.083355 16 H 6.749397 3.402126 2.141757 1.083710 2.150106 17 H 4.811987 2.149582 1.082911 2.149649 3.394443 18 H 3.320866 3.557064 4.262993 5.591630 6.248772 19 C 3.003615 6.041704 6.643087 7.956535 8.671456 20 C 4.483371 7.297255 7.764871 9.095056 9.924255 21 C 5.370140 8.033869 8.329734 9.593768 10.499411 22 C 6.715764 9.277520 9.501616 10.765185 11.735179 23 C 7.270022 9.834291 10.124989 11.441766 12.409015 24 C 6.653723 9.257812 9.681304 11.042816 11.942273 25 C 5.287046 8.001031 8.523026 9.893372 10.720344 26 H 5.068692 7.744040 8.386861 9.772142 10.522435 27 H 7.380031 9.908672 10.366294 11.741012 12.628562 28 H 8.352043 10.851486 11.093678 12.400854 13.404629 29 H 7.481066 9.940555 10.064360 11.271117 12.277168 30 H 5.176088 7.761918 7.993601 9.185497 10.076914 31 O 2.765860 5.828745 6.378526 7.600635 8.273444 32 H 2.951397 6.173621 7.118627 8.440684 8.924218 33 H 3.208685 5.547867 6.271694 7.652641 8.340856 11 12 13 14 15 11 C 0.000000 12 C 1.387536 0.000000 13 H 2.147595 1.082265 0.000000 14 H 1.083660 2.140246 2.467423 0.000000 15 H 2.151810 3.394361 4.289001 2.479504 0.000000 16 H 3.389750 3.866224 4.948372 4.287610 2.480385 17 H 3.862258 3.393710 4.286181 4.945902 4.290180 18 H 5.796153 4.533920 4.537847 6.616327 7.311571 19 C 8.225166 6.961125 6.838102 8.997395 9.714046 20 C 9.568590 8.314406 8.241012 10.386159 10.963254 21 C 10.270799 9.100775 9.125514 11.121426 11.494275 22 C 11.559364 10.393142 10.439500 12.435117 12.723843 23 C 12.179156 10.952805 10.943464 13.050366 13.429065 24 C 11.608844 10.324110 10.232493 12.445351 12.993529 25 C 10.317379 9.012968 8.880171 11.124492 11.782095 26 H 10.025701 8.682600 8.467130 10.789274 11.599573 27 H 12.263747 10.957396 10.828519 13.086748 13.689035 28 H 13.211166 11.994448 12.002444 14.096613 14.416752 29 H 12.179949 11.072745 11.175055 13.069503 13.229450 30 H 9.897372 8.800813 8.875695 10.740441 11.032945 31 O 7.861099 6.683369 6.604713 8.611261 9.273045 32 H 8.198176 6.827720 6.415361 8.819565 9.995042 33 H 7.818437 6.474862 6.292790 8.588842 9.422003 16 17 18 19 20 16 H 0.000000 17 H 2.471056 0.000000 18 H 6.293145 4.037420 0.000000 19 C 8.555424 6.251238 4.188514 0.000000 20 C 9.597178 7.226165 5.061898 1.496245 0.000000 21 C 9.985268 7.708886 6.157283 2.481589 1.399771 22 C 11.091359 8.803354 7.187149 3.767047 2.418250 23 C 11.800253 9.421147 7.305771 4.288656 2.793415 24 C 11.489499 9.045884 6.424825 3.811885 2.420012 25 C 10.414327 7.972816 5.235348 2.544885 1.399068 26 H 10.365102 7.916727 4.727436 2.787659 2.163539 27 H 12.201058 9.737120 6.842229 4.687508 3.399853 28 H 12.716131 10.349242 8.265845 5.372097 3.876957 29 H 11.524522 9.330751 8.077982 4.624337 3.398807 30 H 9.546772 7.398952 6.370981 2.640707 2.138145 31 O 8.183698 6.048074 4.728191 1.210400 2.367819 32 H 9.217369 6.951964 3.832701 2.154977 2.988821 33 H 8.317191 5.912255 2.622907 2.165384 2.744898 21 22 23 24 25 21 C 0.000000 22 C 1.386115 0.000000 23 C 2.407744 1.393533 0.000000 24 C 2.782712 2.411149 1.390673 0.000000 25 C 2.412716 2.782916 2.408457 1.390028 0.000000 26 H 3.401971 3.865158 3.381068 2.133836 1.082420 27 H 3.865883 3.393844 2.149336 1.083195 2.145701 28 H 3.389266 2.151281 1.083544 2.147793 3.389977 29 H 2.143079 1.083304 2.151026 3.392883 3.866210 30 H 1.082332 2.155132 3.396522 3.864852 3.385516 31 O 2.802333 4.185690 5.004798 4.782117 3.631032 32 H 4.298442 5.351579 5.418413 4.459418 3.116137 33 H 4.062004 5.033680 5.034142 4.058603 2.752561 26 27 28 29 30 26 H 0.000000 27 H 2.450456 0.000000 28 H 4.272054 2.475531 0.000000 29 H 4.948442 4.289038 2.478343 0.000000 30 H 4.288313 4.947987 4.294115 2.486271 0.000000 31 O 3.979285 5.735280 6.065594 4.837552 2.466155 32 H 2.573111 4.960239 6.440997 6.340841 4.681345 33 H 2.224549 4.545268 6.037013 6.035852 4.532385 31 32 33 31 O 0.000000 32 H 2.972767 0.000000 33 H 3.188572 1.748975 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521112 1.385042 0.375730 2 7 0 0.073482 1.438274 0.199825 3 6 0 -1.310203 0.531791 1.414542 4 6 0 -2.328399 0.274555 0.721238 5 7 0 -1.645270 1.178486 -1.248308 6 7 0 -0.557388 1.428881 -0.880473 7 6 0 -3.654848 -0.167133 0.409662 8 6 0 -3.975540 -1.531156 0.485308 9 6 0 -5.264372 -1.968114 0.210907 10 6 0 -6.255626 -1.056631 -0.139817 11 6 0 -5.944862 0.298076 -0.222168 12 6 0 -4.656339 0.741718 0.038882 13 1 0 -4.413724 1.793271 -0.042797 14 1 0 -6.709364 1.013560 -0.501340 15 1 0 -7.261263 -1.399128 -0.352062 16 1 0 -5.495582 -3.025031 0.273332 17 1 0 -3.204071 -2.239350 0.760980 18 1 0 -0.741435 0.555512 2.318198 19 6 0 2.270464 0.458779 -0.590884 20 6 0 3.617325 -0.049764 -0.183334 21 6 0 4.210518 -1.040247 -0.974803 22 6 0 5.458281 -1.547524 -0.647585 23 6 0 6.138529 -1.061407 0.467263 24 6 0 5.563822 -0.069428 1.254449 25 6 0 4.306498 0.430229 0.935612 26 1 0 3.879451 1.204469 1.559965 27 1 0 6.093618 0.314907 2.117533 28 1 0 7.115371 -1.455561 0.721211 29 1 0 5.904710 -2.321218 -1.260485 30 1 0 3.670621 -1.398024 -1.841953 31 8 0 1.782269 0.177971 -1.662276 32 1 0 1.963790 2.389378 0.316126 33 1 0 1.665804 1.051235 1.402171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0330540 0.1152310 0.1123808 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1299.4633030263 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.57D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.96D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.996478 -0.083780 0.003530 0.000510 Ang= -9.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.078027751 A.U. after 17 cycles NFock= 17 Conv=0.28D-08 -V/T= 2.0043 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 -0.001040796 -0.003030403 0.010066050 2 7 0.007777031 0.012835746 -0.005939694 3 6 0.007274994 -0.019519288 0.028369776 4 6 -0.014556725 0.016773170 -0.030597496 5 7 -0.004582658 0.009031343 -0.028761887 6 7 0.001122983 -0.013575673 0.023884300 7 6 0.002508042 -0.000855634 0.000700913 8 6 -0.000187568 0.000365450 -0.000144585 9 6 -0.000078640 -0.000067429 0.000249511 10 6 0.000084931 0.000006718 -0.000003434 11 6 0.000104861 -0.000232345 0.000001382 12 6 -0.000020300 0.000193523 -0.000141780 13 1 -0.000052472 -0.000079661 -0.000145757 14 1 -0.000012499 0.000031472 0.000002766 15 1 0.000012830 0.000002904 0.000002760 16 1 -0.000006415 -0.000051242 -0.000018190 17 1 0.000137355 -0.000019663 0.000155542 18 1 0.000355286 0.000012094 0.000872540 19 6 -0.001523564 -0.001135519 -0.000248957 20 6 -0.000585089 -0.000251384 0.000069541 21 6 -0.000194648 -0.000081669 0.000296591 22 6 -0.000015046 0.000059320 -0.000121335 23 6 0.000038867 -0.000119472 0.000058465 24 6 -0.000047243 0.000076970 0.000128318 25 6 0.000186443 -0.000031973 0.000121424 26 1 -0.000004132 0.000190265 0.000188916 27 1 0.000021984 0.000001615 0.000028276 28 1 -0.000015644 -0.000004709 0.000019570 29 1 -0.000049660 0.000000946 0.000016670 30 1 0.000053401 -0.000051134 -0.000058126 31 8 0.002159039 0.000296745 -0.000358604 32 1 0.000151456 -0.001597464 0.000905013 33 1 0.000983596 0.000826379 0.000401519 ------------------------------------------------------------------- Cartesian Forces: Max 0.030597496 RMS 0.006926401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035892803 RMS 0.003867836 Search for a saddle point. Step number 14 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07653 -0.00121 0.00173 0.00199 0.00335 Eigenvalues --- 0.00405 0.00688 0.01147 0.01453 0.01578 Eigenvalues --- 0.01684 0.01699 0.01701 0.01751 0.01778 Eigenvalues --- 0.02168 0.02182 0.02285 0.02343 0.02419 Eigenvalues --- 0.02460 0.02500 0.02626 0.02696 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03180 0.03350 Eigenvalues --- 0.04506 0.05237 0.05441 0.09798 0.10713 Eigenvalues --- 0.10931 0.10959 0.11396 0.11461 0.11529 Eigenvalues --- 0.11871 0.12111 0.12388 0.12433 0.12740 Eigenvalues --- 0.12789 0.14292 0.17469 0.18293 0.18616 Eigenvalues --- 0.19199 0.19300 0.19400 0.19596 0.19668 Eigenvalues --- 0.20263 0.21202 0.23252 0.23762 0.26755 Eigenvalues --- 0.28431 0.29503 0.29941 0.31919 0.32058 Eigenvalues --- 0.33206 0.34267 0.35186 0.35353 0.35561 Eigenvalues --- 0.35571 0.35587 0.35733 0.35811 0.35939 Eigenvalues --- 0.36431 0.36539 0.36925 0.38197 0.40933 Eigenvalues --- 0.41214 0.41841 0.41981 0.45506 0.45527 Eigenvalues --- 0.45869 0.45969 0.50443 0.50461 0.53416 Eigenvalues --- 0.72886 0.81896 0.82228 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 R6 1 0.73793 0.55321 0.22722 -0.11774 -0.10865 A12 A9 A14 R7 A16 1 0.10622 -0.10532 0.10470 -0.08686 -0.08226 RFO step: Lambda0=1.031902885D-04 Lambda=-7.70577322D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.25918385 RMS(Int)= 0.02039737 Iteration 2 RMS(Cart)= 0.06207596 RMS(Int)= 0.00361903 Iteration 3 RMS(Cart)= 0.00242215 RMS(Int)= 0.00357664 Iteration 4 RMS(Cart)= 0.00002807 RMS(Int)= 0.00357664 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00357664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75758 -0.01094 0.00000 -0.02852 -0.02852 2.72906 R2 2.89926 0.00089 0.00000 0.01674 0.01674 2.91599 R3 2.07716 -0.00076 0.00000 -0.00659 -0.00659 2.07057 R4 2.05793 0.00098 0.00000 0.00387 0.00387 2.06181 R5 3.87824 -0.00404 0.00000 0.03191 0.03546 3.91370 R6 2.36414 0.00119 0.00000 0.04095 0.04309 2.40723 R7 2.37802 -0.03589 0.00000 -0.15202 -0.15236 2.22566 R8 2.01826 -0.00057 0.00000 -0.00297 -0.00297 2.01529 R9 4.29382 -0.00155 0.00000 0.09003 0.08625 4.38008 R10 2.70676 0.00179 0.00000 0.02426 0.02426 2.73101 R11 2.22112 -0.02993 0.00000 -0.07537 -0.07617 2.14495 R12 2.65177 -0.00005 0.00000 -0.00244 -0.00244 2.64933 R13 2.64998 -0.00018 0.00000 -0.00240 -0.00239 2.64760 R14 2.62347 0.00019 0.00000 0.00169 0.00168 2.62514 R15 2.04641 -0.00006 0.00000 0.00000 0.00000 2.04641 R16 2.62963 -0.00014 0.00000 -0.00135 -0.00136 2.62827 R17 2.04792 0.00001 0.00000 0.00002 0.00002 2.04793 R18 2.63113 -0.00005 0.00000 -0.00067 -0.00068 2.63045 R19 2.04724 0.00001 0.00000 0.00002 0.00002 2.04727 R20 2.62206 0.00011 0.00000 0.00103 0.00104 2.62310 R21 2.04782 0.00001 0.00000 0.00009 0.00009 2.04791 R22 2.04518 0.00003 0.00000 -0.00071 -0.00071 2.04448 R23 2.82749 -0.00083 0.00000 -0.00477 -0.00477 2.82272 R24 2.28733 -0.00048 0.00000 0.00046 0.00046 2.28779 R25 2.64518 -0.00009 0.00000 -0.00055 -0.00055 2.64463 R26 2.64386 -0.00025 0.00000 -0.00096 -0.00095 2.64290 R27 2.61938 0.00003 0.00000 0.00028 0.00028 2.61966 R28 2.04531 0.00001 0.00000 0.00020 0.00020 2.04551 R29 2.63340 -0.00002 0.00000 0.00025 0.00024 2.63364 R30 2.04715 -0.00002 0.00000 0.00003 0.00003 2.04718 R31 2.62799 0.00012 0.00000 0.00021 0.00021 2.62820 R32 2.04760 -0.00002 0.00000 -0.00000 -0.00000 2.04760 R33 2.62677 -0.00017 0.00000 0.00006 0.00006 2.62683 R34 2.04694 -0.00002 0.00000 0.00001 0.00001 2.04695 R35 2.04548 0.00023 0.00000 0.00104 0.00104 2.04651 A1 2.01597 0.00030 0.00000 -0.04134 -0.04156 1.97441 A2 1.93870 -0.00108 0.00000 -0.01391 -0.01403 1.92467 A3 1.83031 0.00017 0.00000 0.01985 0.01983 1.85014 A4 1.89734 -0.00006 0.00000 0.01834 0.01778 1.91511 A5 1.92185 -0.00002 0.00000 -0.00048 -0.00045 1.92139 A6 1.85217 0.00076 0.00000 0.02260 0.02253 1.87470 A7 2.19123 0.00660 0.00000 0.16649 0.14887 2.34010 A8 2.21940 -0.00917 0.00000 -0.02577 -0.05154 2.16786 A9 1.73939 0.00226 0.00000 0.02173 0.01304 1.75243 A10 1.88569 -0.00102 0.00000 -0.00747 -0.00572 1.87997 A11 1.70312 0.00122 0.00000 -0.03336 -0.03926 1.66386 A12 2.69423 -0.00021 0.00000 0.04327 0.03738 2.73161 A13 1.72438 0.00222 0.00000 0.02539 0.02480 1.74918 A14 2.77118 -0.00178 0.00000 0.02122 0.02136 2.79253 A15 1.78497 -0.00039 0.00000 -0.04623 -0.04586 1.73911 A16 1.66268 0.00290 0.00000 -0.00726 -0.01017 1.65251 A17 2.40175 -0.00620 0.00000 -0.01915 -0.01310 2.38865 A18 2.09400 0.00064 0.00000 0.00065 0.00057 2.09457 A19 2.11651 -0.00059 0.00000 0.00035 0.00027 2.11678 A20 2.07263 -0.00005 0.00000 -0.00121 -0.00125 2.07137 A21 2.10303 -0.00002 0.00000 0.00099 0.00099 2.10401 A22 2.07899 0.00021 0.00000 0.00545 0.00545 2.08444 A23 2.10117 -0.00019 0.00000 -0.00644 -0.00644 2.09473 A24 2.10014 0.00007 0.00000 0.00028 0.00025 2.10039 A25 2.08708 -0.00006 0.00000 -0.00091 -0.00090 2.08617 A26 2.09597 -0.00002 0.00000 0.00063 0.00063 2.09660 A27 2.08660 -0.00010 0.00000 -0.00143 -0.00144 2.08516 A28 2.09849 0.00004 0.00000 0.00057 0.00058 2.09907 A29 2.09809 0.00006 0.00000 0.00086 0.00086 2.09896 A30 2.10277 0.00003 0.00000 0.00027 0.00028 2.10305 A31 2.09461 0.00000 0.00000 0.00036 0.00036 2.09496 A32 2.08576 -0.00003 0.00000 -0.00064 -0.00064 2.08512 A33 2.10103 0.00006 0.00000 0.00113 0.00112 2.10215 A34 2.08240 -0.00018 0.00000 -0.00107 -0.00112 2.08128 A35 2.09976 0.00012 0.00000 -0.00008 -0.00013 2.09963 A36 2.06377 -0.00060 0.00000 0.00958 0.00948 2.07325 A37 2.09526 0.00094 0.00000 -0.01330 -0.01340 2.08186 A38 2.12388 -0.00033 0.00000 0.00429 0.00419 2.12807 A39 2.05777 0.00024 0.00000 0.00623 0.00621 2.06398 A40 2.14677 -0.00059 0.00000 -0.00835 -0.00836 2.13841 A41 2.07857 0.00035 0.00000 0.00201 0.00200 2.08057 A42 2.10245 -0.00023 0.00000 -0.00161 -0.00161 2.10084 A43 2.06636 0.00021 0.00000 0.00107 0.00107 2.06743 A44 2.11437 0.00003 0.00000 0.00054 0.00054 2.11491 A45 2.09511 -0.00002 0.00000 0.00003 0.00002 2.09513 A46 2.09299 -0.00001 0.00000 0.00030 0.00030 2.09329 A47 2.09509 0.00002 0.00000 -0.00033 -0.00033 2.09476 A48 2.09433 0.00007 0.00000 0.00083 0.00082 2.09515 A49 2.09518 -0.00004 0.00000 -0.00049 -0.00048 2.09470 A50 2.09367 -0.00003 0.00000 -0.00034 -0.00034 2.09334 A51 2.09483 -0.00005 0.00000 -0.00096 -0.00096 2.09386 A52 2.09669 0.00004 0.00000 0.00004 0.00004 2.09673 A53 2.09166 0.00001 0.00000 0.00092 0.00092 2.09259 A54 2.10098 -0.00011 0.00000 -0.00043 -0.00044 2.10054 A55 2.10875 -0.00005 0.00000 -0.00265 -0.00266 2.10609 A56 2.07336 0.00016 0.00000 0.00298 0.00297 2.07633 D1 1.82575 -0.00043 0.00000 0.28011 0.27971 2.10546 D2 -0.67306 -0.00058 0.00000 -0.08760 -0.08781 -0.76087 D3 -2.28645 -0.00118 0.00000 0.26059 0.26075 -2.02570 D4 1.49793 -0.00133 0.00000 -0.10712 -0.10677 1.39116 D5 -0.29294 -0.00071 0.00000 0.29129 0.29124 -0.00171 D6 -2.79175 -0.00086 0.00000 -0.07642 -0.07628 -2.86803 D7 -2.74853 -0.00120 0.00000 0.04039 0.04020 -2.70833 D8 0.41794 -0.00158 0.00000 0.01492 0.01484 0.43278 D9 1.34229 0.00007 0.00000 0.07520 0.07528 1.41756 D10 -1.77442 -0.00030 0.00000 0.04973 0.04992 -1.72451 D11 -0.67991 -0.00079 0.00000 0.03785 0.03780 -0.64211 D12 2.48656 -0.00117 0.00000 0.01239 0.01244 2.49900 D13 -2.64880 0.00223 0.00000 -0.25264 -0.26833 -2.91713 D14 0.50408 0.00271 0.00000 -0.35216 -0.35997 0.14411 D15 -0.01308 -0.00173 0.00000 0.00649 0.00696 -0.00611 D16 3.13980 -0.00125 0.00000 -0.09303 -0.08468 3.05512 D17 2.77724 0.00230 0.00000 0.25313 0.23143 3.00868 D18 0.15317 -0.00028 0.00000 -0.09201 -0.08623 0.06694 D19 -0.04092 0.00205 0.00000 0.02700 0.02407 -0.01685 D20 -3.06185 0.00059 0.00000 0.02264 0.02118 -3.04068 D21 3.07482 0.00096 0.00000 0.25267 0.25181 -2.95655 D22 0.05388 -0.00049 0.00000 0.24830 0.24892 0.30280 D23 0.10247 -0.00120 0.00000 -0.06030 -0.05737 0.04510 D24 -3.08373 -0.00086 0.00000 -0.05580 -0.05354 -3.13726 D25 -1.20606 0.00090 0.00000 0.15225 0.15144 -1.05462 D26 1.92463 0.00095 0.00000 0.13032 0.12948 2.05411 D27 2.05757 -0.00062 0.00000 0.14613 0.14696 2.20452 D28 -1.09493 -0.00058 0.00000 0.12419 0.12501 -0.96993 D29 -0.16985 0.00173 0.00000 0.10714 0.09770 -0.07215 D30 3.11965 0.00011 0.00000 -0.00798 -0.00799 3.11167 D31 -0.02170 0.00005 0.00000 -0.00735 -0.00735 -0.02906 D32 -0.01131 0.00008 0.00000 0.01340 0.01339 0.00208 D33 3.13052 0.00001 0.00000 0.01403 0.01402 -3.13864 D34 -3.10949 -0.00012 0.00000 0.01591 0.01591 -3.09358 D35 0.03333 -0.00001 0.00000 0.03165 0.03164 0.06497 D36 0.02132 -0.00007 0.00000 -0.00575 -0.00575 0.01558 D37 -3.11904 0.00003 0.00000 0.00998 0.00998 -3.10906 D38 -0.00269 -0.00005 0.00000 -0.01382 -0.01382 -0.01652 D39 3.14104 -0.00006 0.00000 -0.00951 -0.00952 3.13152 D40 3.13866 0.00001 0.00000 -0.01445 -0.01446 3.12420 D41 -0.00079 0.00001 0.00000 -0.01015 -0.01015 -0.01095 D42 0.00688 0.00002 0.00000 0.00635 0.00635 0.01322 D43 -3.13985 0.00000 0.00000 0.00761 0.00760 -3.13225 D44 -3.13687 0.00002 0.00000 0.00202 0.00201 -3.13486 D45 -0.00041 0.00001 0.00000 0.00328 0.00327 0.00286 D46 0.00319 -0.00001 0.00000 0.00129 0.00129 0.00448 D47 3.13418 -0.00000 0.00000 0.00072 0.00072 3.13490 D48 -3.13327 -0.00000 0.00000 0.00004 0.00003 -3.13324 D49 -0.00228 0.00001 0.00000 -0.00053 -0.00053 -0.00281 D50 -0.01746 0.00004 0.00000 -0.00154 -0.00154 -0.01900 D51 3.12289 -0.00007 0.00000 -0.01743 -0.01743 3.10546 D52 3.13468 0.00003 0.00000 -0.00097 -0.00098 3.13370 D53 -0.00815 -0.00008 0.00000 -0.01687 -0.01687 -0.02503 D54 2.98477 0.00013 0.00000 -0.21889 -0.21897 2.76580 D55 -0.16977 0.00013 0.00000 -0.22880 -0.22887 -0.39864 D56 -0.18213 0.00053 0.00000 -0.19324 -0.19317 -0.37530 D57 2.94651 0.00053 0.00000 -0.20315 -0.20307 2.74345 D58 3.13947 -0.00006 0.00000 -0.00752 -0.00756 3.13191 D59 -0.00449 -0.00002 0.00000 -0.00590 -0.00593 -0.01042 D60 0.01030 -0.00005 0.00000 0.00207 0.00208 0.01238 D61 -3.13365 -0.00001 0.00000 0.00369 0.00371 -3.12994 D62 -3.12693 0.00002 0.00000 0.01649 0.01645 -3.11048 D63 -0.00023 0.00006 0.00000 0.00844 0.00843 0.00820 D64 0.00157 0.00002 0.00000 0.00649 0.00649 0.00806 D65 3.12827 0.00005 0.00000 -0.00155 -0.00153 3.12674 D66 -0.01272 0.00004 0.00000 -0.00757 -0.00758 -0.02030 D67 3.13059 0.00005 0.00000 -0.00648 -0.00648 3.12411 D68 3.13130 0.00001 0.00000 -0.00924 -0.00925 3.12205 D69 -0.00858 0.00001 0.00000 -0.00815 -0.00815 -0.01673 D70 0.00320 -0.00000 0.00000 0.00455 0.00455 0.00775 D71 -3.13802 -0.00001 0.00000 0.00399 0.00400 -3.13402 D72 -3.14011 -0.00001 0.00000 0.00346 0.00345 -3.13666 D73 0.00185 -0.00001 0.00000 0.00290 0.00290 0.00475 D74 0.00863 -0.00003 0.00000 0.00399 0.00400 0.01263 D75 -3.13415 -0.00002 0.00000 0.00368 0.00368 -3.13047 D76 -3.13333 -0.00002 0.00000 0.00455 0.00455 -3.12878 D77 0.00707 -0.00002 0.00000 0.00424 0.00424 0.01131 D78 -0.01100 0.00002 0.00000 -0.00953 -0.00954 -0.02053 D79 -3.13800 -0.00001 0.00000 -0.00160 -0.00160 -3.13960 D80 3.13178 0.00002 0.00000 -0.00922 -0.00922 3.12256 D81 0.00478 -0.00002 0.00000 -0.00129 -0.00129 0.00349 Item Value Threshold Converged? Maximum Force 0.035893 0.000450 NO RMS Force 0.003868 0.000300 NO Maximum Displacement 1.004760 0.001800 NO RMS Displacement 0.302640 0.001200 NO Predicted change in Energy=-5.710622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186145 0.038704 -0.047690 2 7 0 0.267995 0.044203 1.323192 3 6 0 1.811282 0.994037 2.325828 4 6 0 1.918569 0.485473 3.382707 5 7 0 0.213218 -1.079567 3.261047 6 7 0 -0.076890 -0.817812 2.195364 7 6 0 2.380213 0.236305 4.729324 8 6 0 3.734978 -0.034825 4.967242 9 6 0 4.197267 -0.240919 6.260919 10 6 0 3.323711 -0.161324 7.340246 11 6 0 1.977674 0.111117 7.113197 12 6 0 1.504802 0.297406 5.821503 13 1 0 0.452262 0.475851 5.645987 14 1 0 1.287854 0.169027 7.946993 15 1 0 3.687238 -0.313721 8.349358 16 1 0 5.246140 -0.458638 6.424973 17 1 0 4.422805 -0.082103 4.132163 18 1 0 2.091371 1.618421 1.507904 19 6 0 -0.169754 -1.366109 -0.685906 20 6 0 -0.058251 -1.480227 -2.171082 21 6 0 0.409032 -2.684350 -2.709854 22 6 0 0.518900 -2.841997 -4.082736 23 6 0 0.140476 -1.807377 -4.936346 24 6 0 -0.339187 -0.612004 -4.411673 25 6 0 -0.426990 -0.443746 -3.034633 26 1 0 -0.804582 0.492980 -2.643754 27 1 0 -0.643425 0.189304 -5.073989 28 1 0 0.219912 -1.933624 -6.009574 29 1 0 0.896783 -3.771273 -4.491681 30 1 0 0.680674 -3.482237 -2.030697 31 8 0 -0.246738 -2.341396 0.027220 32 1 0 -1.193615 0.464076 -0.115633 33 1 0 0.486686 0.704616 -0.590161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.444157 0.000000 3 C 3.245915 2.071039 0.000000 4 C 4.049327 2.675951 1.177770 0.000000 5 N 3.515361 2.240791 2.779978 2.317838 0.000000 6 N 2.403507 1.273852 2.620117 2.662741 1.135060 7 C 5.426334 4.012493 2.583531 1.445191 2.929713 8 C 6.366330 5.030440 3.425819 2.465929 4.050356 9 C 7.687069 6.316773 4.764764 3.742221 5.057193 10 C 8.181730 6.751636 5.363459 4.249104 5.211353 11 C 7.481019 6.037519 4.870948 3.749692 4.401146 12 C 6.113399 4.672109 3.577565 2.480786 3.181222 13 H 5.746009 4.348199 3.624764 2.696773 2.857342 14 H 8.130475 6.703017 5.705446 4.618511 4.967083 15 H 9.254065 7.822171 6.443009 5.332404 6.208562 16 H 8.464776 7.145834 5.541796 4.606458 5.977146 17 H 6.223197 5.016843 3.352756 2.674888 4.412980 18 H 3.178436 2.415985 1.066444 2.197343 3.725602 19 C 1.543077 2.493407 4.308751 4.933868 3.975829 20 C 2.613867 3.826261 5.462540 6.214207 5.453646 21 C 3.854397 4.871380 6.391786 7.031769 6.185898 22 C 5.007706 6.133283 7.579915 8.292404 7.558489 23 C 5.235805 6.528891 7.961073 8.810529 8.229961 24 C 4.414883 5.804133 7.252435 8.188668 7.706777 25 C 3.035226 4.439790 5.984282 6.895459 6.360010 26 H 2.707098 4.133821 5.638311 6.613156 6.194796 27 H 5.049304 6.463410 7.837760 8.841224 8.474474 28 H 6.292775 7.594969 8.976780 9.846441 9.309880 29 H 5.952958 6.983264 8.367970 9.009435 8.235128 30 H 4.132883 4.884123 6.347805 6.824958 5.830429 31 O 2.382049 2.763254 4.543585 4.892753 3.501630 32 H 1.095697 2.093517 3.907812 4.682363 3.970388 33 H 1.091061 2.035900 3.215791 4.228710 4.253222 6 7 8 9 10 6 N 0.000000 7 C 3.683676 0.000000 8 C 4.777732 1.401965 0.000000 9 C 5.927054 2.423884 1.389167 0.000000 10 C 6.202006 2.804499 2.411699 1.390821 0.000000 11 C 5.410104 2.420859 2.777506 2.403519 1.391974 12 C 4.110273 1.401047 2.411188 2.780693 2.413596 13 H 3.722951 2.148174 3.390828 3.862249 3.394367 14 H 5.993131 3.398701 3.861203 3.387563 2.149880 15 H 7.231488 3.887865 3.393931 2.151048 1.083367 16 H 6.808322 3.401722 2.142010 1.083720 2.149849 17 H 4.953757 2.151782 1.082912 2.146553 3.392061 18 H 3.333044 3.517274 4.171533 5.521149 6.221123 19 C 2.934445 6.196351 6.998381 8.282228 8.836001 20 C 4.416446 7.517193 8.211788 9.525963 10.180498 21 C 5.270792 8.231472 8.776087 10.039713 10.764085 22 C 6.623204 9.518026 10.006272 11.282163 12.063892 23 C 7.203317 10.130065 10.683794 12.012081 12.788948 24 C 6.615444 9.574580 10.241876 11.602644 12.317774 25 C 5.255032 8.283833 9.028799 10.384228 11.035653 26 H 5.066041 8.035613 8.877694 10.239644 10.823640 27 H 7.360621 10.259119 10.956595 12.332783 13.037421 28 H 8.285779 11.166889 11.681251 13.009596 13.819996 29 H 7.374791 10.163078 10.558770 11.788766 12.606197 30 H 5.052985 7.900245 8.377624 9.572015 10.287307 31 O 2.655373 5.971197 6.751160 7.938526 8.425033 32 H 2.868974 6.024759 7.097573 8.379680 8.739993 33 H 3.224058 5.665834 6.479422 7.848550 8.466990 11 12 13 14 15 11 C 0.000000 12 C 1.388087 0.000000 13 H 2.147700 1.081891 0.000000 14 H 1.083707 2.140387 2.467181 0.000000 15 H 2.152021 3.395079 4.289139 2.480320 0.000000 16 H 3.388383 3.864374 4.945842 4.287019 2.480813 17 H 3.860383 3.393028 4.285812 4.944078 4.287125 18 H 5.805531 4.549316 4.595201 6.648928 7.285977 19 C 8.223116 6.922268 6.623639 8.888656 9.880279 20 C 9.637178 8.335738 8.074245 10.339608 11.228050 21 C 10.332840 9.103605 8.933578 11.067180 11.775937 22 C 11.670382 10.436561 10.279135 12.424651 13.076220 23 C 12.338857 11.046393 10.830333 13.084459 13.831864 24 C 11.777664 10.437682 10.147234 12.489752 13.384506 25 C 10.443598 9.094629 8.773364 11.131590 12.105331 26 H 10.153071 8.776792 8.384495 10.800331 11.902762 27 H 12.466105 11.105778 10.779635 13.163443 14.113608 28 H 13.396932 12.107965 11.904270 14.154413 14.860194 29 H 12.284724 11.103405 11.000362 13.053716 13.587994 30 H 9.909854 8.753396 8.640030 10.642119 11.261638 31 O 7.821374 6.603399 6.324241 8.448669 9.425796 32 H 7.901748 6.523711 5.992104 8.441011 9.802233 33 H 7.868736 6.504753 6.240437 8.591375 9.549636 16 17 18 19 20 16 H 0.000000 17 H 2.465084 0.000000 18 H 6.200347 3.900526 0.000000 19 C 8.984432 6.778942 4.339689 0.000000 20 C 10.152457 7.859104 5.268532 1.493722 0.000000 21 C 10.573385 8.348368 6.255684 2.483771 1.399479 22 C 11.766017 9.504844 7.322790 3.767087 2.417011 23 C 12.528626 10.176088 7.554498 4.284530 2.791631 24 C 12.192305 9.795637 6.776710 3.805092 2.419294 25 C 11.030357 8.661077 5.588320 2.536423 1.398564 26 H 10.943428 8.577257 5.185501 2.773515 2.161938 27 H 12.935723 10.511593 7.269305 4.679631 3.399504 28 H 13.492832 11.133160 8.522432 5.367993 3.875172 29 H 12.209168 10.020653 8.152966 4.626688 3.397964 30 H 10.073927 7.971531 6.366198 2.647582 2.138636 31 O 8.639892 6.615104 4.831079 1.210644 2.368475 32 H 9.225040 7.063020 3.841811 2.173264 3.048645 33 H 8.556732 6.197766 2.794983 2.174392 2.751328 21 22 23 24 25 21 C 0.000000 22 C 1.386265 0.000000 23 C 2.408001 1.393662 0.000000 24 C 2.783997 2.411924 1.390782 0.000000 25 C 2.413445 2.782954 2.407907 1.390057 0.000000 26 H 3.401861 3.865792 3.382419 2.136147 1.082968 27 H 3.867129 3.394461 2.149460 1.083198 2.146292 28 H 3.389323 2.151102 1.083543 2.147686 3.389467 29 H 2.143411 1.083322 2.150957 3.393377 3.866238 30 H 1.082436 2.155677 3.397023 3.866187 3.386330 31 O 2.835353 4.210528 5.007205 4.764779 3.606731 32 H 4.383040 5.440655 5.493503 4.510428 3.151574 33 H 3.998027 4.977709 5.031828 4.125471 2.851138 26 27 28 29 30 26 H 0.000000 27 H 2.454432 0.000000 28 H 4.273961 2.475377 0.000000 29 H 4.949074 4.289230 2.477723 0.000000 30 H 4.287678 4.949250 4.294411 2.487305 0.000000 31 O 3.934333 5.708251 6.068519 4.875721 2.529157 32 H 2.558042 4.996349 6.518095 6.438769 4.770096 33 H 2.435037 4.652678 6.033367 5.951775 4.431988 31 32 33 31 O 0.000000 32 H 2.964397 0.000000 33 H 3.193315 1.762511 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494808 1.175864 0.461127 2 7 0 0.070958 1.014828 0.281381 3 6 0 -1.465618 0.331617 1.490248 4 6 0 -2.409922 0.160868 0.807405 5 7 0 -1.558513 0.821690 -1.244615 6 7 0 -0.513706 1.024857 -0.850328 7 6 0 -3.770257 -0.136594 0.420647 8 6 0 -4.326621 -1.388141 0.719972 9 6 0 -5.644276 -1.673474 0.385078 10 6 0 -6.435560 -0.712353 -0.235002 11 6 0 -5.892124 0.534169 -0.532411 12 6 0 -4.570084 0.819054 -0.219624 13 1 0 -4.141265 1.776986 -0.482246 14 1 0 -6.498636 1.287666 -1.021088 15 1 0 -7.465591 -0.933280 -0.487811 16 1 0 -6.054658 -2.649587 0.615814 17 1 0 -3.720122 -2.134884 1.217196 18 1 0 -0.874448 0.268117 2.375567 19 6 0 2.329177 0.362299 -0.550322 20 6 0 3.722027 -0.031820 -0.181754 21 6 0 4.303340 -1.114608 -0.851222 22 6 0 5.597723 -1.510546 -0.551995 23 6 0 6.337062 -0.814820 0.402801 24 6 0 5.773993 0.271900 1.063306 25 6 0 4.467765 0.654938 0.781687 26 1 0 4.046176 1.504676 1.304207 27 1 0 6.350843 0.820057 1.798211 28 1 0 7.351222 -1.120321 0.631307 29 1 0 6.035070 -2.359794 -1.062966 30 1 0 3.719053 -1.630504 -1.602305 31 8 0 1.839417 0.061661 -1.615879 32 1 0 1.767992 2.235122 0.398721 33 1 0 1.709272 0.842718 1.477706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2293504 0.1091853 0.1082510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1297.8711932806 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.60D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.35D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999269 0.037961 0.002003 0.003993 Ang= 4.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.072572602 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0037 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 -0.000273286 -0.006762845 0.005485985 2 7 -0.008827465 -0.005874900 -0.001314839 3 6 0.001499626 0.041862714 -0.090187131 4 6 0.011354823 -0.040016452 0.101126517 5 7 0.004244498 -0.013558523 0.034008962 6 7 -0.000488287 0.023837521 -0.040738672 7 6 -0.000640911 0.000492880 -0.003084023 8 6 -0.000053943 -0.000272571 -0.000081553 9 6 0.000232662 0.000305087 -0.000211319 10 6 -0.000229094 -0.000003619 -0.000021078 11 6 -0.000272447 0.000007660 0.000263327 12 6 0.000396779 -0.000867436 -0.000200458 13 1 -0.000002313 0.000542856 0.000052733 14 1 0.000025452 -0.000069900 0.000068222 15 1 -0.000026950 -0.000111745 0.000028865 16 1 0.000054463 0.000126895 0.000056624 17 1 -0.000298169 -0.000215161 -0.000302660 18 1 -0.003697102 0.000813938 0.000486605 19 6 -0.001985444 0.001237249 0.000031759 20 6 -0.001226249 -0.000394886 -0.000179543 21 6 -0.000810702 -0.000008115 0.000935467 22 6 0.000083540 0.000191463 -0.000477963 23 6 0.000171950 -0.000305537 0.000023410 24 6 0.000182602 -0.000085551 0.000343854 25 6 0.000569029 0.000603803 0.000298738 26 1 0.000052927 0.000194801 0.000569767 27 1 0.000050672 0.000037515 0.000064651 28 1 -0.000034216 -0.000047646 0.000026824 29 1 -0.000115697 -0.000032951 0.000045119 30 1 0.000088460 -0.000223616 -0.000190742 31 8 0.002402565 -0.001124574 -0.003563371 32 1 -0.002227158 -0.000524934 -0.003804794 33 1 -0.000200614 0.000246578 0.000440717 ------------------------------------------------------------------- Cartesian Forces: Max 0.101126517 RMS 0.016111637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102319868 RMS 0.008698538 Search for a saddle point. Step number 15 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07698 -0.02398 0.00173 0.00194 0.00332 Eigenvalues --- 0.00400 0.00650 0.01142 0.01453 0.01578 Eigenvalues --- 0.01683 0.01700 0.01727 0.01751 0.01778 Eigenvalues --- 0.02168 0.02179 0.02285 0.02343 0.02405 Eigenvalues --- 0.02457 0.02500 0.02626 0.02696 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03165 0.03351 Eigenvalues --- 0.04501 0.05222 0.05382 0.09906 0.10746 Eigenvalues --- 0.10932 0.10972 0.11395 0.11528 0.11866 Eigenvalues --- 0.12076 0.12131 0.12390 0.12433 0.12740 Eigenvalues --- 0.12795 0.14522 0.17512 0.18371 0.18631 Eigenvalues --- 0.19213 0.19301 0.19400 0.19595 0.19667 Eigenvalues --- 0.20265 0.21203 0.23280 0.23818 0.26772 Eigenvalues --- 0.28444 0.29554 0.30961 0.31920 0.32066 Eigenvalues --- 0.33221 0.34274 0.35333 0.35465 0.35566 Eigenvalues --- 0.35587 0.35646 0.35745 0.35811 0.36193 Eigenvalues --- 0.36433 0.36919 0.37944 0.38677 0.40936 Eigenvalues --- 0.41214 0.41843 0.42060 0.45507 0.45527 Eigenvalues --- 0.45869 0.45968 0.50444 0.50461 0.56099 Eigenvalues --- 0.73458 0.81987 0.82262 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 R6 1 0.73937 0.55438 0.23015 -0.11611 -0.11175 A12 A14 A9 A16 R7 1 0.10978 0.10555 -0.10378 -0.08369 -0.07481 RFO step: Lambda0=1.754645861D-04 Lambda=-4.08216326D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.18881612 RMS(Int)= 0.00722644 Iteration 2 RMS(Cart)= 0.01506904 RMS(Int)= 0.00141150 Iteration 3 RMS(Cart)= 0.00014055 RMS(Int)= 0.00140361 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00140361 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72906 0.00101 0.00000 -0.01168 -0.01168 2.71738 R2 2.91599 0.00081 0.00000 0.00043 0.00043 2.91642 R3 2.07057 0.00208 0.00000 -0.00106 -0.00106 2.06951 R4 2.06181 -0.00019 0.00000 -0.00168 -0.00168 2.06012 R5 3.91370 0.00901 0.00000 -0.03758 -0.03680 3.87689 R6 2.40723 -0.00997 0.00000 -0.06467 -0.06413 2.34310 R7 2.22566 0.10232 0.00000 0.23650 0.23636 2.46202 R8 2.01529 -0.00087 0.00000 -0.00193 -0.00193 2.01336 R9 4.38008 0.00056 0.00000 0.00206 0.00119 4.38127 R10 2.73101 -0.00345 0.00000 -0.02530 -0.02530 2.70571 R11 2.14495 0.03995 0.00000 0.07291 0.07286 2.21781 R12 2.64933 -0.00039 0.00000 0.00244 0.00244 2.65177 R13 2.64760 -0.00013 0.00000 0.00176 0.00177 2.64936 R14 2.62514 -0.00003 0.00000 -0.00177 -0.00177 2.62337 R15 2.04641 0.00005 0.00000 -0.00021 -0.00021 2.04619 R16 2.62827 0.00033 0.00000 0.00192 0.00192 2.63019 R17 2.04793 0.00004 0.00000 -0.00005 -0.00005 2.04789 R18 2.63045 0.00002 0.00000 0.00056 0.00056 2.63101 R19 2.04727 0.00003 0.00000 0.00009 0.00009 2.04736 R20 2.62310 0.00009 0.00000 -0.00083 -0.00083 2.62227 R21 2.04791 0.00003 0.00000 -0.00014 -0.00014 2.04777 R22 2.04448 0.00008 0.00000 0.00030 0.00030 2.04478 R23 2.82272 -0.00152 0.00000 -0.00083 -0.00083 2.82189 R24 2.28779 -0.00135 0.00000 -0.00187 -0.00187 2.28592 R25 2.64463 -0.00031 0.00000 -0.00132 -0.00132 2.64331 R26 2.64290 -0.00062 0.00000 -0.00044 -0.00044 2.64246 R27 2.61966 0.00025 0.00000 0.00114 0.00114 2.62080 R28 2.04551 0.00007 0.00000 0.00008 0.00008 2.04559 R29 2.63364 -0.00016 0.00000 -0.00088 -0.00088 2.63276 R30 2.04718 -0.00003 0.00000 -0.00006 -0.00006 2.04713 R31 2.62820 0.00033 0.00000 0.00061 0.00061 2.62881 R32 2.04760 -0.00002 0.00000 -0.00008 -0.00008 2.04752 R33 2.62683 -0.00022 0.00000 -0.00047 -0.00047 2.62636 R34 2.04695 -0.00003 0.00000 -0.00002 -0.00002 2.04693 R35 2.04651 0.00036 0.00000 0.00049 0.00049 2.04700 A1 1.97441 0.00985 0.00000 0.01684 0.01686 1.99127 A2 1.92467 0.00002 0.00000 0.00988 0.00989 1.93456 A3 1.85014 -0.00317 0.00000 -0.00473 -0.00464 1.84550 A4 1.91511 -0.00492 0.00000 -0.01165 -0.01180 1.90331 A5 1.92139 -0.00277 0.00000 -0.02082 -0.02083 1.90056 A6 1.87470 0.00066 0.00000 0.01042 0.01028 1.88498 A7 2.34010 0.00467 0.00000 0.07747 0.07155 2.41165 A8 2.16786 -0.00382 0.00000 -0.06848 -0.07513 2.09273 A9 1.75243 -0.00074 0.00000 0.02855 0.02552 1.77795 A10 1.87997 -0.00451 0.00000 -0.01903 -0.01843 1.86155 A11 1.66386 -0.00013 0.00000 -0.03115 -0.03223 1.63162 A12 2.73161 0.00477 0.00000 0.04145 0.04015 2.77176 A13 1.74918 -0.01087 0.00000 -0.03025 -0.03044 1.71874 A14 2.79253 0.00591 0.00000 -0.00714 -0.00722 2.78532 A15 1.73911 0.00502 0.00000 0.03762 0.03785 1.77696 A16 1.65251 0.00066 0.00000 -0.00198 -0.00235 1.65015 A17 2.38865 0.01550 0.00000 0.02582 0.02756 2.41621 A18 2.09457 -0.00088 0.00000 0.00057 0.00056 2.09513 A19 2.11678 0.00071 0.00000 -0.00238 -0.00239 2.11440 A20 2.07137 0.00018 0.00000 0.00163 0.00162 2.07300 A21 2.10401 -0.00001 0.00000 -0.00106 -0.00106 2.10295 A22 2.08444 -0.00037 0.00000 -0.00332 -0.00332 2.08112 A23 2.09473 0.00039 0.00000 0.00439 0.00439 2.09911 A24 2.10039 -0.00010 0.00000 -0.00091 -0.00091 2.09948 A25 2.08617 0.00009 0.00000 0.00103 0.00103 2.08720 A26 2.09660 0.00001 0.00000 -0.00013 -0.00012 2.09648 A27 2.08516 0.00010 0.00000 0.00221 0.00221 2.08737 A28 2.09907 -0.00003 0.00000 -0.00108 -0.00108 2.09798 A29 2.09896 -0.00007 0.00000 -0.00113 -0.00113 2.09783 A30 2.10305 -0.00024 0.00000 -0.00104 -0.00104 2.10201 A31 2.09496 0.00005 0.00000 0.00004 0.00004 2.09500 A32 2.08512 0.00020 0.00000 0.00100 0.00100 2.08612 A33 2.10215 0.00008 0.00000 -0.00087 -0.00087 2.10128 A34 2.08128 -0.00001 0.00000 -0.00139 -0.00140 2.07989 A35 2.09963 -0.00006 0.00000 0.00219 0.00218 2.10181 A36 2.07325 -0.00399 0.00000 -0.01416 -0.01421 2.05905 A37 2.08186 0.00617 0.00000 0.01937 0.01931 2.10117 A38 2.12807 -0.00218 0.00000 -0.00522 -0.00527 2.12281 A39 2.06398 0.00066 0.00000 0.00066 0.00066 2.06464 A40 2.13841 -0.00148 0.00000 -0.00286 -0.00286 2.13555 A41 2.08057 0.00082 0.00000 0.00217 0.00216 2.08273 A42 2.10084 -0.00045 0.00000 -0.00144 -0.00144 2.09940 A43 2.06743 0.00053 0.00000 0.00300 0.00300 2.07043 A44 2.11491 -0.00008 0.00000 -0.00156 -0.00156 2.11335 A45 2.09513 -0.00006 0.00000 0.00017 0.00016 2.09530 A46 2.09329 -0.00001 0.00000 -0.00039 -0.00039 2.09290 A47 2.09476 0.00007 0.00000 0.00022 0.00022 2.09498 A48 2.09515 0.00004 0.00000 0.00012 0.00012 2.09527 A49 2.09470 -0.00006 0.00000 -0.00014 -0.00014 2.09455 A50 2.09334 0.00001 0.00000 0.00002 0.00002 2.09336 A51 2.09386 0.00006 0.00000 0.00022 0.00021 2.09408 A52 2.09673 0.00003 0.00000 -0.00006 -0.00006 2.09667 A53 2.09259 -0.00009 0.00000 -0.00015 -0.00015 2.09243 A54 2.10054 -0.00040 0.00000 -0.00132 -0.00132 2.09922 A55 2.10609 -0.00028 0.00000 -0.00168 -0.00168 2.10441 A56 2.07633 0.00068 0.00000 0.00296 0.00297 2.07930 D1 2.10546 -0.00091 0.00000 0.11900 0.11744 2.22290 D2 -0.76087 -0.00136 0.00000 -0.10546 -0.10402 -0.86488 D3 -2.02570 -0.00020 0.00000 0.12341 0.12196 -1.90373 D4 1.39116 -0.00065 0.00000 -0.10105 -0.09949 1.29167 D5 -0.00171 -0.00116 0.00000 0.13799 0.13649 0.13478 D6 -2.86803 -0.00161 0.00000 -0.08647 -0.08497 -2.95300 D7 -2.70833 0.00025 0.00000 0.01497 0.01503 -2.69331 D8 0.43278 0.00032 0.00000 -0.00327 -0.00332 0.42946 D9 1.41756 -0.00312 0.00000 -0.00117 -0.00102 1.41654 D10 -1.72451 -0.00305 0.00000 -0.01941 -0.01937 -1.74387 D11 -0.64211 0.00071 0.00000 0.00565 0.00561 -0.63650 D12 2.49900 0.00078 0.00000 -0.01259 -0.01273 2.48627 D13 -2.91713 -0.00000 0.00000 -0.17611 -0.18480 -3.10192 D14 0.14411 0.00113 0.00000 -0.21678 -0.22060 -0.07649 D15 -0.00611 -0.00021 0.00000 -0.00171 -0.00188 -0.00799 D16 3.05512 0.00093 0.00000 -0.04238 -0.03768 3.01744 D17 3.00868 0.00120 0.00000 0.12876 0.11940 3.12808 D18 0.06694 -0.00006 0.00000 -0.04636 -0.04380 0.02314 D19 -0.01685 0.00027 0.00000 0.01742 0.01677 -0.00008 D20 -3.04068 -0.00030 0.00000 0.00999 0.00998 -3.03069 D21 -2.95655 -0.00037 0.00000 0.14089 0.14066 -2.81589 D22 0.30280 -0.00094 0.00000 0.13346 0.13387 0.43667 D23 0.04510 -0.00126 0.00000 -0.03970 -0.03664 0.00845 D24 -3.13726 -0.00044 0.00000 -0.03820 -0.03535 3.11057 D25 -1.05462 -0.00014 0.00000 0.08446 0.08416 -0.97047 D26 2.05411 0.00005 0.00000 0.07793 0.07763 2.13174 D27 2.20452 -0.00038 0.00000 0.07844 0.07874 2.28327 D28 -0.96993 -0.00019 0.00000 0.07191 0.07222 -0.89771 D29 -0.07215 -0.00041 0.00000 0.05213 0.05013 -0.02202 D30 3.11167 0.00004 0.00000 -0.00337 -0.00338 3.10828 D31 -0.02906 0.00002 0.00000 -0.00350 -0.00350 -0.03256 D32 0.00208 -0.00016 0.00000 0.00306 0.00306 0.00514 D33 -3.13864 -0.00018 0.00000 0.00294 0.00294 -3.13570 D34 -3.09358 -0.00014 0.00000 0.00577 0.00577 -3.08782 D35 0.06497 -0.00034 0.00000 0.01056 0.01056 0.07552 D36 0.01558 0.00003 0.00000 -0.00070 -0.00070 0.01488 D37 -3.10906 -0.00016 0.00000 0.00410 0.00409 -3.10497 D38 -0.01652 0.00021 0.00000 -0.00361 -0.00361 -0.02013 D39 3.13152 0.00010 0.00000 -0.00316 -0.00315 3.12837 D40 3.12420 0.00023 0.00000 -0.00349 -0.00349 3.12070 D41 -0.01095 0.00012 0.00000 -0.00304 -0.00304 -0.01398 D42 0.01322 -0.00012 0.00000 0.00179 0.00179 0.01501 D43 -3.13225 -0.00013 0.00000 0.00195 0.00195 -3.13030 D44 -3.13486 -0.00001 0.00000 0.00133 0.00133 -3.13352 D45 0.00286 -0.00002 0.00000 0.00149 0.00149 0.00435 D46 0.00448 -0.00000 0.00000 0.00058 0.00058 0.00506 D47 3.13490 0.00005 0.00000 0.00054 0.00054 3.13544 D48 -3.13324 0.00000 0.00000 0.00042 0.00043 -3.13281 D49 -0.00281 0.00005 0.00000 0.00038 0.00038 -0.00243 D50 -0.01900 0.00005 0.00000 -0.00109 -0.00109 -0.02009 D51 3.10546 0.00025 0.00000 -0.00597 -0.00597 3.09948 D52 3.13370 0.00000 0.00000 -0.00104 -0.00104 3.13266 D53 -0.02503 0.00020 0.00000 -0.00592 -0.00593 -0.03095 D54 2.76580 0.00112 0.00000 -0.11889 -0.11881 2.64699 D55 -0.39864 0.00131 0.00000 -0.12095 -0.12087 -0.51951 D56 -0.37530 0.00105 0.00000 -0.10015 -0.10024 -0.47554 D57 2.74345 0.00123 0.00000 -0.10222 -0.10229 2.64115 D58 3.13191 0.00009 0.00000 -0.00217 -0.00217 3.12974 D59 -0.01042 0.00013 0.00000 -0.00051 -0.00051 -0.01093 D60 0.01238 -0.00005 0.00000 -0.00011 -0.00011 0.01228 D61 -3.12994 -0.00002 0.00000 0.00154 0.00155 -3.12840 D62 -3.11048 -0.00020 0.00000 0.00606 0.00606 -3.10442 D63 0.00820 -0.00004 0.00000 0.00438 0.00438 0.01258 D64 0.00806 -0.00002 0.00000 0.00396 0.00396 0.01202 D65 3.12674 0.00014 0.00000 0.00228 0.00228 3.12902 D66 -0.02030 0.00007 0.00000 -0.00326 -0.00326 -0.02356 D67 3.12411 0.00009 0.00000 -0.00227 -0.00227 3.12185 D68 3.12205 0.00004 0.00000 -0.00496 -0.00496 3.11709 D69 -0.01673 0.00006 0.00000 -0.00396 -0.00396 -0.02069 D70 0.00775 -0.00001 0.00000 0.00280 0.00280 0.01055 D71 -3.13402 -0.00001 0.00000 0.00241 0.00241 -3.13161 D72 -3.13666 -0.00003 0.00000 0.00181 0.00181 -3.13485 D73 0.00475 -0.00003 0.00000 0.00142 0.00142 0.00617 D74 0.01263 -0.00006 0.00000 0.00107 0.00107 0.01370 D75 -3.13047 -0.00005 0.00000 0.00111 0.00111 -3.12936 D76 -3.12878 -0.00006 0.00000 0.00146 0.00146 -3.12732 D77 0.01131 -0.00006 0.00000 0.00149 0.00150 0.01280 D78 -0.02053 0.00008 0.00000 -0.00446 -0.00445 -0.02499 D79 -3.13960 -0.00007 0.00000 -0.00274 -0.00274 3.14085 D80 3.12256 0.00007 0.00000 -0.00449 -0.00449 3.11807 D81 0.00349 -0.00007 0.00000 -0.00278 -0.00277 0.00072 Item Value Threshold Converged? Maximum Force 0.102320 0.000450 NO RMS Force 0.008699 0.000300 NO Maximum Displacement 0.708093 0.001800 NO RMS Displacement 0.196878 0.001200 NO Predicted change in Energy=-2.623254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012337 -0.016060 -0.100697 2 7 0 0.573584 -0.022321 1.223215 3 6 0 2.082929 0.915681 2.248370 4 6 0 2.093687 0.405237 3.447010 5 7 0 0.341080 -1.091760 3.196704 6 7 0 0.135549 -0.807943 2.076627 7 6 0 2.449124 0.213360 4.820655 8 6 0 3.790902 0.009364 5.177239 9 6 0 4.150972 -0.138288 6.509803 10 6 0 3.186433 -0.061586 7.510298 11 6 0 1.853548 0.146452 7.165978 12 6 0 1.482674 0.271226 5.834646 13 1 0 0.441993 0.393976 5.564920 14 1 0 1.095962 0.201624 7.938817 15 1 0 3.470536 -0.166588 8.550514 16 1 0 5.189826 -0.307473 6.767785 17 1 0 4.544296 -0.031079 4.400568 18 1 0 2.433314 1.435232 1.386729 19 6 0 -0.093370 -1.413648 -0.746729 20 6 0 -0.089901 -1.498256 -2.237609 21 6 0 0.409054 -2.660686 -2.834588 22 6 0 0.418769 -2.788993 -4.215473 23 6 0 -0.095345 -1.770031 -5.014475 24 6 0 -0.607738 -0.616911 -4.428863 25 6 0 -0.591958 -0.474072 -3.046503 26 1 0 -0.993883 0.429800 -2.605081 27 1 0 -1.018131 0.171248 -5.048281 28 1 0 -0.095874 -1.874990 -6.092882 29 1 0 0.823431 -3.684157 -4.672038 30 1 0 0.783490 -3.451401 -2.197151 31 8 0 -0.156405 -2.404209 -0.055294 32 1 0 -0.976650 0.454290 -0.102422 33 1 0 0.680034 0.601232 -0.702032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.437977 0.000000 3 C 3.267049 2.051563 0.000000 4 C 4.134698 2.727413 1.302846 0.000000 5 N 3.483971 2.256638 2.821913 2.318466 0.000000 6 N 2.320129 1.239915 2.606275 2.680310 1.173613 7 C 5.496387 4.063837 2.691469 1.431801 2.963850 8 C 6.491133 5.097690 3.509538 2.455799 4.127501 9 C 7.800124 6.384290 4.852573 3.729416 5.138191 10 C 8.246466 6.808519 5.464491 4.233477 5.269192 11 C 7.498068 6.081383 4.982690 3.735688 4.424462 12 C 6.121496 4.709343 3.692832 2.468219 3.181148 13 H 5.696661 4.363602 3.736891 2.685845 2.797506 14 H 8.115135 6.739610 5.819379 4.605784 4.972959 15 H 9.318007 7.880511 6.543224 5.316809 6.269986 16 H 8.606239 7.220336 5.619077 4.595822 6.072731 17 H 6.387508 5.085489 3.403915 2.665545 4.499039 18 H 3.190582 2.368500 1.065424 2.328302 3.746884 19 C 1.543302 2.502259 4.374091 5.067446 3.980330 20 C 2.602643 3.820458 5.538257 6.380143 5.466511 21 C 3.824342 4.842913 6.436515 7.190017 6.232386 22 C 4.978526 6.103914 7.633826 8.468890 7.604407 23 C 5.218546 6.512353 8.044057 9.006686 8.250696 24 C 4.413450 5.804744 7.360297 8.388794 7.699027 25 C 3.041829 4.448940 6.092793 7.081779 6.342692 26 H 2.735547 4.161397 5.767048 6.794226 6.144753 27 H 5.057227 6.473229 7.963158 9.050312 8.451179 28 H 6.274839 7.576663 9.061540 10.050032 9.332780 29 H 5.916922 6.944456 8.404576 9.179087 8.298812 30 H 4.097726 4.847840 6.365737 6.960375 5.904007 31 O 2.394533 2.800154 4.619865 5.022154 3.541964 32 H 1.095138 2.094683 3.885888 4.693383 3.874392 33 H 1.090171 2.026506 3.282052 4.387640 4.263948 6 7 8 9 10 6 N 0.000000 7 C 3.731673 0.000000 8 C 4.862447 1.403258 0.000000 9 C 6.018730 2.423460 1.388228 0.000000 10 C 6.276123 2.802391 2.411137 1.391836 0.000000 11 C 5.455629 2.420687 2.779788 2.406200 1.392271 12 C 4.135464 1.401982 2.414265 2.782688 2.412751 13 H 3.702257 2.148285 3.393142 3.864276 3.394699 14 H 6.025520 3.399135 3.863416 3.389794 2.150111 15 H 7.310588 3.885806 3.393020 2.151348 1.083416 16 H 6.913982 3.402062 2.141777 1.083696 2.150667 17 H 5.043934 2.150806 1.082800 2.148271 3.393397 18 H 3.284436 3.644869 4.271312 5.627806 6.348681 19 C 2.896657 6.333025 7.225367 8.502837 8.986861 20 C 4.374927 7.693852 8.503735 9.815891 10.383644 21 C 5.256186 8.427620 9.097002 10.376998 11.022061 22 C 6.602673 9.735917 10.364609 11.661352 12.352831 23 C 7.159794 10.350747 11.051706 12.389624 13.059816 24 C 6.550601 9.776879 10.583830 11.938544 12.539844 25 C 5.185287 8.462442 9.331298 10.673853 11.220180 26 H 4.972526 8.187962 9.145242 10.482050 10.956158 27 H 7.283826 10.460380 11.301074 12.665100 13.245773 28 H 8.242149 11.399276 12.069525 13.411916 14.110580 29 H 7.368193 10.389646 10.929604 12.193412 12.927340 30 H 5.066841 8.090390 8.683493 9.905942 10.559334 31 O 2.679252 6.116807 6.984696 8.172417 8.596548 32 H 2.752903 6.002555 7.127575 8.388395 8.692002 33 H 3.162782 5.812074 6.677847 8.037715 8.611837 11 12 13 14 15 11 C 0.000000 12 C 1.387646 0.000000 13 H 2.148753 1.082052 0.000000 14 H 1.083633 2.140543 2.469830 0.000000 15 H 2.151647 3.393997 4.289531 2.479587 0.000000 16 H 3.390481 3.866344 4.947811 4.288382 2.480712 17 H 3.862530 3.394333 4.285473 4.946146 4.288750 18 H 5.949521 4.694954 4.744139 6.800012 7.413601 19 C 8.296706 6.974039 6.587187 8.914165 10.034706 20 C 9.742151 8.412215 8.046298 10.385351 11.438254 21 C 10.487035 9.214358 8.937773 11.168300 12.050467 22 C 11.841151 10.559438 10.285325 12.535117 13.385093 23 C 12.483370 11.151695 10.811811 13.156535 14.117205 24 C 11.877752 10.511814 10.099482 12.511280 13.612471 25 C 10.519521 9.150650 8.716604 11.134761 12.291836 26 H 10.181442 8.797016 8.295297 10.751433 12.030546 27 H 12.547322 11.167011 10.715485 13.158079 14.324438 28 H 13.553001 12.221456 11.888728 14.234513 15.167958 29 H 12.484924 11.245891 11.025968 13.198759 13.936153 30 H 10.087505 8.880122 8.669099 10.778686 11.555194 31 O 7.917863 6.673525 6.306721 8.500859 9.603207 32 H 7.806051 6.428885 5.842513 8.307893 9.748654 33 H 7.968033 6.594036 6.274896 8.660079 9.694641 16 17 18 19 20 16 H 0.000000 17 H 2.469174 0.000000 18 H 6.292149 3.961002 0.000000 19 C 9.252227 7.064992 4.364848 0.000000 20 C 10.506693 8.227623 5.301678 1.493282 0.000000 21 C 10.981756 8.738567 6.220426 2.483282 1.398779 22 C 12.229182 9.942949 7.299804 3.766437 2.415925 23 C 12.995913 10.639232 7.592315 4.282601 2.790140 24 C 12.612392 10.239410 6.876075 3.802299 2.417958 25 C 11.391973 9.057385 5.696602 2.533842 1.398329 26 H 11.253109 8.942201 5.356410 2.768158 2.160931 27 H 13.356172 10.966416 7.410769 4.676583 3.398344 28 H 13.992586 11.620829 8.561480 5.366022 3.873641 29 H 12.701848 10.464320 8.093734 4.626423 3.396878 30 H 10.472352 8.328995 6.280549 2.650480 2.139912 31 O 8.918122 6.898046 4.850503 1.209656 2.363825 32 H 9.263123 7.140962 3.848074 2.164372 3.026183 33 H 8.772807 6.431864 2.851749 2.158678 2.712682 21 22 23 24 25 21 C 0.000000 22 C 1.386867 0.000000 23 C 2.408235 1.393198 0.000000 24 C 2.784349 2.411885 1.391105 0.000000 25 C 2.414169 2.783328 2.408121 1.389810 0.000000 26 H 3.401766 3.866468 3.384052 2.137965 1.083228 27 H 3.867448 3.394301 2.149708 1.083188 2.145968 28 H 3.389506 2.150563 1.083502 2.147958 3.389556 29 H 2.143694 1.083292 2.150649 3.393431 3.866566 30 H 1.082478 2.155327 3.396568 3.866574 3.387882 31 O 2.847805 4.217342 4.999938 4.746182 3.586428 32 H 4.368979 5.420633 5.463750 4.472322 3.110861 33 H 3.906576 4.889391 4.982094 4.126924 2.875898 26 27 28 29 30 26 H 0.000000 27 H 2.456962 0.000000 28 H 4.275889 2.475649 0.000000 29 H 4.949705 4.289179 2.477297 0.000000 30 H 4.288261 4.949584 4.293609 2.486129 0.000000 31 O 3.903126 5.683790 6.061039 4.890058 2.562725 32 H 2.502838 4.954125 6.487443 6.422493 4.768690 33 H 2.540272 4.685993 5.982889 5.843463 4.320870 31 32 33 31 O 0.000000 32 H 2.974229 0.000000 33 H 3.185996 1.767972 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500167 0.997884 0.489421 2 7 0 0.091949 0.736249 0.361957 3 6 0 -1.461677 0.116873 1.550036 4 6 0 -2.510823 0.037527 0.781658 5 7 0 -1.525976 0.697728 -1.210701 6 7 0 -0.457716 0.836479 -0.744936 7 6 0 -3.876446 -0.138891 0.389225 8 6 0 -4.559984 -1.315085 0.733429 9 6 0 -5.895549 -1.479181 0.392081 10 6 0 -6.579005 -0.467051 -0.275517 11 6 0 -5.910248 0.705732 -0.615757 12 6 0 -4.568946 0.867295 -0.298952 13 1 0 -4.039310 1.762332 -0.597667 14 1 0 -6.433950 1.495983 -1.140640 15 1 0 -7.624142 -0.592394 -0.531970 16 1 0 -6.405799 -2.398561 0.654340 17 1 0 -4.033942 -2.094820 1.269851 18 1 0 -0.834776 -0.048410 2.395496 19 6 0 2.374227 0.260661 -0.547065 20 6 0 3.794916 -0.026465 -0.187770 21 6 0 4.411544 -1.142789 -0.762378 22 6 0 5.733937 -1.439994 -0.468531 23 6 0 6.463559 -0.610224 0.380076 24 6 0 5.863040 0.510759 0.943945 25 6 0 4.529579 0.794269 0.673620 26 1 0 4.075569 1.670350 1.120541 27 1 0 6.432331 1.163059 1.594874 28 1 0 7.499388 -0.837960 0.601823 29 1 0 6.200008 -2.316322 -0.902523 30 1 0 3.835881 -1.763265 -1.437197 31 8 0 1.905312 -0.086447 -1.606735 32 1 0 1.703877 2.072230 0.429332 33 1 0 1.774829 0.658241 1.488258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3666704 0.1049845 0.1046507 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1290.6122809374 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.61D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.84D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999923 0.012193 0.001592 0.001864 Ang= 1.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.069640152 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0043 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 0.004313596 0.001745743 -0.005446630 2 7 0.000937062 0.002803526 -0.008759859 3 6 0.003692862 -0.042218560 0.087269451 4 6 -0.007320639 0.035597903 -0.090756249 5 7 -0.000922143 0.011582646 -0.026331055 6 7 -0.002058398 -0.017214766 0.044889799 7 6 0.002150282 0.003049098 0.000502437 8 6 0.000789909 -0.000381971 0.000312863 9 6 -0.000199018 0.000090699 0.000038315 10 6 0.000013240 -0.000016143 0.000027713 11 6 0.000227747 -0.000077344 -0.000037048 12 6 -0.000695786 -0.001615520 0.000574762 13 1 0.000369392 0.000732174 0.000006536 14 1 -0.000010042 -0.000103230 -0.000000742 15 1 0.000002771 -0.000112938 -0.000007463 16 1 0.000021745 0.000196468 0.000020903 17 1 -0.000143637 -0.000236003 -0.000071988 18 1 0.001405470 0.003935606 0.002634687 19 6 0.000586603 -0.001132121 0.000964483 20 6 -0.001816923 0.000245865 -0.000732878 21 6 -0.001110687 -0.000281792 0.000727052 22 6 0.000094874 0.000209434 -0.000301384 23 6 0.000156299 -0.000089273 -0.000039729 24 6 0.000254383 -0.000074818 0.000072903 25 6 0.000841750 0.000573959 0.000173508 26 1 0.000025426 0.000105973 0.000324768 27 1 0.000067846 0.000051794 0.000016141 28 1 -0.000049855 -0.000036256 0.000016423 29 1 -0.000134390 -0.000075025 0.000046759 30 1 0.000064930 -0.000153396 -0.000128756 31 8 0.002178718 0.000421462 -0.002114405 32 1 -0.001961980 0.000926986 -0.002289221 33 1 -0.001771410 0.001549819 -0.001602096 ------------------------------------------------------------------- Cartesian Forces: Max 0.090756249 RMS 0.015018968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094144504 RMS 0.007973381 Search for a saddle point. Step number 16 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07681 -0.03265 0.00173 0.00192 0.00343 Eigenvalues --- 0.00386 0.00671 0.01145 0.01453 0.01578 Eigenvalues --- 0.01686 0.01700 0.01751 0.01776 0.01831 Eigenvalues --- 0.02168 0.02182 0.02285 0.02343 0.02397 Eigenvalues --- 0.02454 0.02500 0.02626 0.02696 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03169 0.03360 Eigenvalues --- 0.04536 0.05175 0.05355 0.09933 0.10751 Eigenvalues --- 0.10932 0.10973 0.11395 0.11528 0.11867 Eigenvalues --- 0.12097 0.12197 0.12392 0.12433 0.12740 Eigenvalues --- 0.12798 0.14623 0.17499 0.18388 0.18645 Eigenvalues --- 0.19209 0.19301 0.19399 0.19594 0.19667 Eigenvalues --- 0.20265 0.21199 0.23278 0.23817 0.26760 Eigenvalues --- 0.28452 0.29559 0.31588 0.31920 0.32063 Eigenvalues --- 0.33223 0.34276 0.35335 0.35487 0.35566 Eigenvalues --- 0.35587 0.35670 0.35749 0.35811 0.36245 Eigenvalues --- 0.36434 0.36918 0.38130 0.40919 0.41212 Eigenvalues --- 0.41624 0.41842 0.43938 0.45508 0.45529 Eigenvalues --- 0.45870 0.45967 0.50445 0.50462 0.67467 Eigenvalues --- 0.78718 0.82171 0.82263 Eigenvectors required to have negative eigenvalues: R5 R9 A17 R6 A15 1 0.73574 0.55928 0.22970 -0.11752 -0.11612 A12 A14 A9 A16 A8 1 0.11054 0.10536 -0.10392 -0.08422 0.07031 RFO step: Lambda0=1.619951222D-04 Lambda=-3.58494358D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21550366 RMS(Int)= 0.01067565 Iteration 2 RMS(Cart)= 0.03923455 RMS(Int)= 0.00178025 Iteration 3 RMS(Cart)= 0.00076169 RMS(Int)= 0.00177002 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00177002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71738 0.00883 0.00000 -0.01636 -0.01636 2.70103 R2 2.91642 0.00054 0.00000 0.00073 0.00073 2.91715 R3 2.06951 0.00217 0.00000 0.01057 0.01057 2.08008 R4 2.06012 0.00068 0.00000 0.00305 0.00305 2.06318 R5 3.87689 0.00359 0.00000 0.05133 0.05321 3.93011 R6 2.34310 0.01648 0.00000 0.07432 0.07543 2.41853 R7 2.46202 -0.09414 0.00000 -0.17608 -0.17633 2.28569 R8 2.01336 0.00025 0.00000 -0.00100 -0.00100 2.01236 R9 4.38127 -0.00257 0.00000 -0.15646 -0.15852 4.22274 R10 2.70571 0.00173 0.00000 0.01850 0.01850 2.72421 R11 2.21781 -0.03139 0.00000 -0.04461 -0.04498 2.17283 R12 2.65177 0.00069 0.00000 0.00017 0.00017 2.65194 R13 2.64936 0.00055 0.00000 -0.00131 -0.00130 2.64806 R14 2.62337 -0.00002 0.00000 -0.00018 -0.00018 2.62319 R15 2.04619 -0.00004 0.00000 -0.00020 -0.00020 2.04599 R16 2.63019 -0.00013 0.00000 -0.00022 -0.00022 2.62996 R17 2.04789 -0.00000 0.00000 -0.00002 -0.00002 2.04787 R18 2.63101 -0.00008 0.00000 -0.00163 -0.00163 2.62938 R19 2.04736 0.00000 0.00000 0.00008 0.00008 2.04744 R20 2.62227 0.00008 0.00000 0.00145 0.00145 2.62372 R21 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R22 2.04478 -0.00027 0.00000 -0.00077 -0.00077 2.04401 R23 2.82189 -0.00021 0.00000 0.00565 0.00565 2.82755 R24 2.28592 -0.00167 0.00000 -0.00418 -0.00418 2.28174 R25 2.64331 -0.00025 0.00000 -0.00221 -0.00221 2.64110 R26 2.64246 -0.00032 0.00000 -0.00035 -0.00035 2.64211 R27 2.62080 0.00020 0.00000 0.00210 0.00210 2.62290 R28 2.04559 0.00006 0.00000 0.00024 0.00024 2.04582 R29 2.63276 -0.00008 0.00000 -0.00142 -0.00142 2.63134 R30 2.04713 -0.00001 0.00000 0.00004 0.00004 2.04717 R31 2.62881 0.00012 0.00000 0.00067 0.00067 2.62947 R32 2.04752 -0.00001 0.00000 -0.00009 -0.00009 2.04743 R33 2.62636 -0.00001 0.00000 -0.00011 -0.00011 2.62625 R34 2.04693 0.00000 0.00000 0.00013 0.00013 2.04706 R35 2.04700 0.00021 0.00000 0.00039 0.00039 2.04739 A1 1.99127 0.00411 0.00000 0.02550 0.02545 2.01672 A2 1.93456 -0.00055 0.00000 0.01466 0.01476 1.94931 A3 1.84550 0.00088 0.00000 0.02274 0.02285 1.86835 A4 1.90331 -0.00169 0.00000 -0.02087 -0.02127 1.88205 A5 1.90056 -0.00197 0.00000 -0.02339 -0.02388 1.87669 A6 1.88498 -0.00098 0.00000 -0.02073 -0.02136 1.86363 A7 2.41165 -0.00551 0.00000 0.03118 0.01761 2.42927 A8 2.09273 0.01275 0.00000 0.03792 0.02373 2.11646 A9 1.77795 -0.00722 0.00000 -0.05831 -0.06372 1.71423 A10 1.86155 0.00760 0.00000 0.00849 0.01024 1.87179 A11 1.63162 -0.00108 0.00000 -0.01720 -0.01973 1.61189 A12 2.77176 -0.00665 0.00000 -0.00688 -0.00960 2.76216 A13 1.71874 0.01019 0.00000 0.04451 0.04414 1.76288 A14 2.78532 -0.00787 0.00000 -0.05130 -0.05105 2.73427 A15 1.77696 -0.00238 0.00000 0.00613 0.00620 1.78316 A16 1.65015 -0.00100 0.00000 0.03246 0.03144 1.68160 A17 2.41621 -0.00957 0.00000 -0.02607 -0.02256 2.39364 A18 2.09513 -0.00029 0.00000 -0.00196 -0.00197 2.09317 A19 2.11440 0.00067 0.00000 0.00382 0.00381 2.11821 A20 2.07300 -0.00037 0.00000 -0.00162 -0.00163 2.07137 A21 2.10295 0.00007 0.00000 0.00061 0.00061 2.10356 A22 2.08112 -0.00015 0.00000 -0.00036 -0.00036 2.08076 A23 2.09911 0.00009 0.00000 -0.00025 -0.00025 2.09886 A24 2.09948 0.00013 0.00000 0.00025 0.00025 2.09974 A25 2.08720 -0.00006 0.00000 0.00027 0.00027 2.08747 A26 2.09648 -0.00007 0.00000 -0.00051 -0.00052 2.09596 A27 2.08737 0.00000 0.00000 0.00002 0.00002 2.08739 A28 2.09798 -0.00002 0.00000 -0.00038 -0.00038 2.09760 A29 2.09783 0.00002 0.00000 0.00036 0.00036 2.09819 A30 2.10201 0.00016 0.00000 -0.00087 -0.00087 2.10114 A31 2.09500 -0.00008 0.00000 -0.00001 -0.00001 2.09500 A32 2.08612 -0.00007 0.00000 0.00088 0.00088 2.08701 A33 2.10128 0.00002 0.00000 0.00163 0.00163 2.10291 A34 2.07989 -0.00011 0.00000 -0.00178 -0.00178 2.07811 A35 2.10181 0.00010 0.00000 0.00020 0.00020 2.10201 A36 2.05905 -0.00266 0.00000 -0.02009 -0.02011 2.03893 A37 2.10117 0.00295 0.00000 0.02375 0.02373 2.12491 A38 2.12281 -0.00028 0.00000 -0.00384 -0.00386 2.11895 A39 2.06464 0.00024 0.00000 -0.00157 -0.00158 2.06306 A40 2.13555 -0.00067 0.00000 -0.00041 -0.00041 2.13514 A41 2.08273 0.00043 0.00000 0.00206 0.00206 2.08479 A42 2.09940 -0.00025 0.00000 -0.00114 -0.00114 2.09826 A43 2.07043 0.00033 0.00000 0.00446 0.00445 2.07489 A44 2.11335 -0.00008 0.00000 -0.00332 -0.00332 2.11003 A45 2.09530 0.00002 0.00000 0.00032 0.00032 2.09562 A46 2.09290 -0.00005 0.00000 -0.00093 -0.00093 2.09197 A47 2.09498 0.00004 0.00000 0.00060 0.00060 2.09558 A48 2.09527 -0.00002 0.00000 -0.00059 -0.00059 2.09468 A49 2.09455 -0.00000 0.00000 0.00032 0.00032 2.09488 A50 2.09336 0.00002 0.00000 0.00026 0.00026 2.09363 A51 2.09408 0.00003 0.00000 0.00098 0.00098 2.09505 A52 2.09667 0.00001 0.00000 -0.00028 -0.00028 2.09639 A53 2.09243 -0.00004 0.00000 -0.00069 -0.00069 2.09174 A54 2.09922 -0.00021 0.00000 -0.00170 -0.00170 2.09752 A55 2.10441 -0.00017 0.00000 -0.00192 -0.00192 2.10250 A56 2.07930 0.00038 0.00000 0.00367 0.00367 2.08297 D1 2.22290 -0.00075 0.00000 0.15521 0.15717 2.38007 D2 -0.86488 -0.00147 0.00000 -0.18246 -0.18432 -1.04920 D3 -1.90373 -0.00034 0.00000 0.15825 0.16028 -1.74346 D4 1.29167 -0.00106 0.00000 -0.17941 -0.18121 1.11046 D5 0.13478 -0.00127 0.00000 0.15409 0.15584 0.29062 D6 -2.95300 -0.00199 0.00000 -0.18358 -0.18565 -3.13865 D7 -2.69331 -0.00153 0.00000 -0.01784 -0.01777 -2.71108 D8 0.42946 -0.00103 0.00000 -0.02881 -0.02882 0.40064 D9 1.41654 -0.00247 0.00000 -0.03936 -0.03895 1.37759 D10 -1.74387 -0.00197 0.00000 -0.05033 -0.05000 -1.79387 D11 -0.63650 0.00079 0.00000 0.01067 0.01030 -0.62620 D12 2.48627 0.00129 0.00000 -0.00031 -0.00075 2.48552 D13 -3.10192 -0.00006 0.00000 -0.27762 -0.27375 2.90751 D14 -0.07649 -0.00160 0.00000 -0.32721 -0.32401 -0.40050 D15 -0.00799 0.00100 0.00000 0.02301 0.02147 0.01348 D16 3.01744 -0.00054 0.00000 -0.02658 -0.02879 2.98865 D17 3.12808 -0.00016 0.00000 0.16314 0.16030 -2.99481 D18 0.02314 -0.00048 0.00000 -0.06849 -0.06484 -0.04169 D19 -0.00008 -0.00083 0.00000 0.00071 0.00134 0.00126 D20 -3.03069 -0.00017 0.00000 0.01038 0.01058 -3.02011 D21 -2.81589 -0.00215 0.00000 0.13863 0.13881 -2.67709 D22 0.43667 -0.00149 0.00000 0.14830 0.14805 0.58472 D23 0.00845 0.00097 0.00000 -0.02486 -0.02620 -0.01775 D24 3.11057 -0.00008 0.00000 -0.03378 -0.03535 3.07523 D25 -0.97047 -0.00040 0.00000 0.10379 0.10408 -0.86639 D26 2.13174 0.00016 0.00000 0.11113 0.11143 2.24317 D27 2.28327 0.00005 0.00000 0.11295 0.11266 2.39592 D28 -0.89771 0.00060 0.00000 0.12030 0.12001 -0.77770 D29 -0.02202 0.00001 0.00000 0.06486 0.06342 0.04140 D30 3.10828 0.00036 0.00000 0.00515 0.00513 3.11342 D31 -0.03256 0.00029 0.00000 0.00255 0.00254 -0.03002 D32 0.00514 -0.00021 0.00000 -0.00215 -0.00214 0.00300 D33 -3.13570 -0.00028 0.00000 -0.00474 -0.00474 -3.14044 D34 -3.08782 -0.00045 0.00000 -0.00609 -0.00610 -3.09392 D35 0.07552 -0.00070 0.00000 -0.00902 -0.00902 0.06650 D36 0.01488 0.00011 0.00000 0.00115 0.00115 0.01603 D37 -3.10497 -0.00015 0.00000 -0.00178 -0.00177 -3.10674 D38 -0.02013 0.00020 0.00000 0.00227 0.00227 -0.01786 D39 3.12837 0.00012 0.00000 -0.00001 -0.00001 3.12836 D40 3.12070 0.00027 0.00000 0.00489 0.00489 3.12559 D41 -0.01398 0.00019 0.00000 0.00261 0.00261 -0.01137 D42 0.01501 -0.00008 0.00000 -0.00136 -0.00136 0.01365 D43 -3.13030 -0.00011 0.00000 -0.00184 -0.00184 -3.13215 D44 -3.13352 -0.00000 0.00000 0.00093 0.00093 -3.13259 D45 0.00435 -0.00003 0.00000 0.00045 0.00045 0.00480 D46 0.00506 -0.00002 0.00000 0.00035 0.00035 0.00541 D47 3.13544 0.00001 0.00000 0.00112 0.00112 3.13656 D48 -3.13281 0.00001 0.00000 0.00083 0.00083 -3.13198 D49 -0.00243 0.00004 0.00000 0.00161 0.00161 -0.00082 D50 -0.02009 0.00000 0.00000 -0.00028 -0.00028 -0.02037 D51 3.09948 0.00026 0.00000 0.00267 0.00266 3.10215 D52 3.13266 -0.00002 0.00000 -0.00104 -0.00105 3.13162 D53 -0.03095 0.00024 0.00000 0.00190 0.00190 -0.02905 D54 2.64699 0.00171 0.00000 -0.10136 -0.10130 2.54568 D55 -0.51951 0.00189 0.00000 -0.09775 -0.09769 -0.61720 D56 -0.47554 0.00117 0.00000 -0.09055 -0.09061 -0.56615 D57 2.64115 0.00135 0.00000 -0.08694 -0.08700 2.55415 D58 3.12974 0.00015 0.00000 0.00256 0.00256 3.13230 D59 -0.01093 0.00016 0.00000 0.00495 0.00495 -0.00598 D60 0.01228 -0.00000 0.00000 -0.00091 -0.00091 0.01137 D61 -3.12840 0.00000 0.00000 0.00148 0.00148 -3.12691 D62 -3.10442 -0.00027 0.00000 -0.00054 -0.00054 -3.10496 D63 0.01258 -0.00009 0.00000 0.00199 0.00199 0.01457 D64 0.01202 -0.00009 0.00000 0.00306 0.00306 0.01508 D65 3.12902 0.00008 0.00000 0.00559 0.00559 3.13461 D66 -0.02356 0.00007 0.00000 -0.00178 -0.00178 -0.02534 D67 3.12185 0.00009 0.00000 -0.00002 -0.00002 3.12182 D68 3.11709 0.00006 0.00000 -0.00422 -0.00422 3.11287 D69 -0.02069 0.00009 0.00000 -0.00246 -0.00246 -0.02315 D70 0.01055 -0.00004 0.00000 0.00232 0.00233 0.01288 D71 -3.13161 -0.00001 0.00000 0.00260 0.00260 -3.12901 D72 -3.13485 -0.00006 0.00000 0.00056 0.00056 -3.13430 D73 0.00617 -0.00003 0.00000 0.00083 0.00083 0.00700 D74 0.01370 -0.00005 0.00000 -0.00013 -0.00013 0.01357 D75 -3.12936 -0.00004 0.00000 0.00026 0.00026 -3.12910 D76 -3.12732 -0.00008 0.00000 -0.00041 -0.00041 -3.12773 D77 0.01280 -0.00007 0.00000 -0.00002 -0.00002 0.01279 D78 -0.02499 0.00012 0.00000 -0.00256 -0.00256 -0.02755 D79 3.14085 -0.00004 0.00000 -0.00498 -0.00498 3.13587 D80 3.11807 0.00011 0.00000 -0.00295 -0.00295 3.11512 D81 0.00072 -0.00006 0.00000 -0.00537 -0.00537 -0.00465 Item Value Threshold Converged? Maximum Force 0.094145 0.000450 NO RMS Force 0.007973 0.000300 NO Maximum Displacement 0.953074 0.001800 NO RMS Displacement 0.243208 0.001200 NO Predicted change in Energy=-2.406719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226710 -0.243910 -0.095007 2 7 0 0.838358 -0.344618 1.192900 3 6 0 2.342132 0.574045 2.297422 4 6 0 2.217773 0.210484 3.444301 5 7 0 0.444898 -1.139077 3.274153 6 7 0 0.275102 -0.984493 2.147503 7 6 0 2.487040 0.181345 4.860222 8 6 0 3.808997 0.077319 5.319562 9 6 0 4.085121 0.081774 6.679947 10 6 0 3.053821 0.211061 7.605465 11 6 0 1.740162 0.319667 7.159910 12 6 0 1.454888 0.293186 5.801378 13 1 0 0.431173 0.340896 5.455424 14 1 0 0.931268 0.415937 7.874521 15 1 0 3.272482 0.223094 8.666561 16 1 0 5.110334 -0.011787 7.018416 17 1 0 4.613355 -0.008416 4.599925 18 1 0 2.829003 0.930888 1.420143 19 6 0 -0.033615 -1.584327 -0.815070 20 6 0 -0.121631 -1.542691 -2.308172 21 6 0 0.358452 -2.639607 -3.029009 22 6 0 0.287360 -2.649979 -4.415127 23 6 0 -0.290771 -1.579299 -5.092119 24 6 0 -0.784242 -0.490348 -4.380200 25 6 0 -0.686010 -0.463037 -2.994193 26 1 0 -1.069148 0.392842 -2.451511 27 1 0 -1.244756 0.338207 -4.904481 28 1 0 -0.356440 -1.593392 -6.173487 29 1 0 0.677929 -3.495152 -4.968942 30 1 0 0.781108 -3.476545 -2.487782 31 8 0 -0.130400 -2.623443 -0.207792 32 1 0 -0.725971 0.305702 -0.051017 33 1 0 0.899786 0.341948 -0.724085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.429321 0.000000 3 C 3.296631 2.079723 0.000000 4 C 4.086259 2.698098 1.209534 0.000000 5 N 3.492874 2.262209 2.736473 2.234580 0.000000 6 N 2.362130 1.279830 2.593092 2.623666 1.149811 7 C 5.462987 4.055126 2.596759 1.441592 2.903355 8 C 6.500271 5.102163 3.395844 2.462992 4.120737 9 C 7.803423 6.389912 4.742032 3.738042 5.132361 10 C 8.215646 6.807206 5.367828 4.244321 5.233510 11 C 7.432495 6.071222 4.906206 3.747770 4.347959 12 C 6.046838 4.693077 3.625436 2.478839 3.075439 13 H 5.584899 4.336455 3.698526 2.693244 2.635992 14 H 8.027776 6.725410 5.754960 4.617808 4.880370 15 H 9.287620 7.880537 6.446289 5.327717 6.239295 16 H 8.631596 7.231680 5.503992 4.603326 6.087411 17 H 6.429658 5.096220 3.286219 2.668745 4.517975 18 H 3.232299 2.375126 1.064894 2.233786 3.661429 19 C 1.543690 2.515782 4.471057 5.141239 4.141131 20 C 2.589647 3.822887 5.635796 6.452704 5.625497 21 C 3.790130 4.829264 6.529426 7.313264 6.479885 22 C 4.945329 6.088370 7.724942 8.583668 7.837900 23 C 5.198286 6.503908 8.134764 9.075604 8.410083 24 C 4.409720 5.806334 7.449684 8.409880 7.779509 25 C 3.047351 4.457518 6.184365 7.095054 6.405321 26 H 2.763659 4.179014 5.849960 6.752608 6.117380 27 H 5.063113 6.479480 8.049149 9.039225 8.481000 28 H 6.253725 7.566415 9.150758 10.118418 9.492441 29 H 5.876173 6.922419 8.492819 9.321240 8.576363 30 H 4.059885 4.833184 6.460825 7.130765 6.227093 31 O 2.408823 2.844903 4.755359 5.184866 3.828609 32 H 1.100732 2.101755 3.873039 4.570771 3.809866 33 H 1.091787 2.037149 3.356149 4.373765 4.287921 6 7 8 9 10 6 N 0.000000 7 C 3.689267 0.000000 8 C 4.865985 1.403348 0.000000 9 C 6.016329 2.423876 1.388133 0.000000 10 C 6.240190 2.803299 2.411127 1.391717 0.000000 11 C 5.382513 2.421884 2.779512 2.405366 1.391407 12 C 4.046622 1.401292 2.412586 2.781133 2.412066 13 H 3.566981 2.146232 3.390815 3.862375 3.393792 14 H 5.932157 3.400214 3.863134 3.389020 2.149325 15 H 7.276033 3.886756 3.392860 2.151043 1.083458 16 H 6.931912 3.402466 2.141850 1.083687 2.150240 17 H 5.078143 2.150577 1.082691 2.147943 3.393168 18 H 3.274163 3.537358 4.110284 5.473972 6.231124 19 C 3.038412 6.456024 7.427008 8.712931 9.146644 20 C 4.507996 7.820700 8.732502 10.055941 10.556484 21 C 5.435313 8.644571 9.433269 10.749781 11.335050 22 C 6.770681 9.944199 10.705338 12.041019 12.662287 23 C 7.286023 10.481660 11.311745 12.668431 13.252182 24 C 6.631539 9.825368 10.747347 12.098135 12.604717 25 C 5.256681 8.495605 9.466551 10.800439 11.260262 26 H 4.985479 8.133428 9.180710 10.490319 10.870819 27 H 7.334166 10.454680 11.407872 12.754306 13.228481 28 H 8.367107 11.531600 12.338246 13.701986 14.308930 29 H 7.557081 10.649036 11.332230 12.653062 13.322785 30 H 5.286988 8.383528 9.096850 10.374267 10.983502 31 O 2.897932 6.356303 7.305108 8.516441 8.900599 32 H 2.738658 5.870194 7.032867 8.276632 8.539176 33 H 3.224235 5.807724 6.712616 8.064350 8.604558 11 12 13 14 15 11 C 0.000000 12 C 1.388414 0.000000 13 H 2.149227 1.081644 0.000000 14 H 1.083627 2.141768 2.471387 0.000000 15 H 2.151122 3.393794 4.289326 2.479073 0.000000 16 H 3.389386 3.864773 4.945895 4.287243 2.479767 17 H 3.862175 3.392693 4.283054 4.945788 4.288247 18 H 5.874018 4.635739 4.730875 6.747264 7.294396 19 C 8.388789 7.036908 6.575835 8.968893 10.202861 20 C 9.827473 8.462899 8.007929 10.422671 11.622511 21 C 10.699555 9.369054 8.993013 11.338052 12.388421 22 C 12.037895 10.695902 10.314737 12.682662 13.722101 23 C 12.563557 11.190254 10.745185 13.176042 14.326432 24 C 11.840730 10.454289 9.945235 12.407357 13.681520 25 C 10.469228 9.083908 8.560983 11.023481 12.333435 26 H 10.013840 8.630809 8.048185 10.518039 11.936922 27 H 12.428178 11.041083 10.494588 12.963179 14.303562 28 H 13.632131 12.257139 11.814964 14.249285 15.384918 29 H 12.758927 11.443555 11.110515 13.428154 14.369550 30 H 10.411963 9.130993 8.819855 11.070289 12.013061 31 O 8.151315 6.865128 6.416750 8.699928 9.921518 32 H 7.620990 6.245545 5.626821 8.097700 9.591174 33 H 7.928689 6.549212 6.197252 8.598982 9.686488 16 17 18 19 20 16 H 0.000000 17 H 2.469028 0.000000 18 H 6.118314 3.765265 0.000000 19 C 9.502452 7.307531 4.417812 0.000000 20 C 10.802887 8.514453 5.359587 1.496273 0.000000 21 C 11.420882 9.122938 6.216671 2.483718 1.397608 22 C 12.686491 10.342304 7.302940 3.768163 2.415082 23 C 13.352681 10.975147 7.644840 4.284775 2.789320 24 C 12.841476 10.488516 6.979931 3.803996 2.416563 25 C 11.578150 9.271493 5.812461 2.536037 1.398142 26 H 11.315001 9.065021 5.520397 2.767574 2.159774 27 H 13.515367 11.170110 7.546367 4.678278 3.397059 28 H 14.367094 11.969855 8.612912 5.368140 3.872772 29 H 13.246765 10.918247 8.064574 4.627331 3.395746 30 H 11.005206 8.772094 6.236282 2.653720 2.141726 31 O 9.300759 7.242632 4.903214 1.207442 2.362139 32 H 9.172794 7.087901 3.897822 2.152985 2.979351 33 H 8.820441 6.500649 2.943882 2.142440 2.665425 21 22 23 24 25 21 C 0.000000 22 C 1.387979 0.000000 23 C 2.408769 1.392447 0.000000 24 C 2.784022 2.411131 1.391458 0.000000 25 C 2.414450 2.783742 2.409055 1.389753 0.000000 26 H 3.401072 3.867125 3.386446 2.140336 1.083433 27 H 3.867176 3.393538 2.149913 1.083258 2.145551 28 H 3.390189 2.150043 1.083452 2.148394 3.390314 29 H 2.144146 1.083315 2.150359 3.393140 3.866999 30 H 1.082603 2.154451 3.395738 3.866386 3.389708 31 O 2.863302 4.228108 4.997260 4.731447 3.569326 32 H 4.326575 5.367341 5.399568 4.402149 3.042177 33 H 3.807280 4.790666 4.918164 4.110455 2.883771 26 27 28 29 30 26 H 0.000000 27 H 2.459855 0.000000 28 H 4.278572 2.475995 0.000000 29 H 4.950376 4.288999 2.477406 0.000000 30 H 4.289163 4.949434 4.292401 2.483373 0.000000 31 O 3.874726 5.663219 6.058186 4.907323 2.599420 32 H 2.426465 4.881220 6.420883 6.372080 4.744946 33 H 2.619789 4.698381 5.917738 5.726374 4.207802 31 32 33 31 O 0.000000 32 H 2.993188 0.000000 33 H 3.181412 1.759949 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464289 0.303244 0.781598 2 7 0 0.092751 0.136830 0.415333 3 6 0 -1.537170 -1.053461 0.917140 4 6 0 -2.519783 -0.536915 0.436906 5 7 0 -1.619144 1.249076 -0.559303 6 7 0 -0.535349 1.041988 -0.235930 7 6 0 -3.926332 -0.349747 0.182397 8 6 0 -4.719666 -1.441590 -0.202161 9 6 0 -6.081631 -1.282199 -0.417932 10 6 0 -6.681077 -0.039678 -0.234400 11 6 0 -5.903900 1.048033 0.151469 12 6 0 -4.537262 0.900564 0.347034 13 1 0 -3.926436 1.753153 0.611491 14 1 0 -6.362522 2.019736 0.291844 15 1 0 -7.745822 0.080491 -0.394896 16 1 0 -6.677920 -2.132848 -0.726498 17 1 0 -4.256826 -2.411871 -0.330831 18 1 0 -0.911250 -1.827731 1.294937 19 6 0 2.448743 0.491843 -0.392394 20 6 0 3.874004 0.108362 -0.146610 21 6 0 4.605261 -0.431574 -1.208232 22 6 0 5.933819 -0.791534 -1.029768 23 6 0 6.552608 -0.587794 0.200882 24 6 0 5.834962 -0.037006 1.258128 25 6 0 4.495818 0.295233 1.091625 26 1 0 3.946317 0.718480 1.923933 27 1 0 6.317936 0.132915 2.212754 28 1 0 7.593028 -0.858247 0.335977 29 1 0 6.489840 -1.226550 -1.851457 30 1 0 4.118598 -0.559522 -2.166782 31 8 0 2.083379 0.899118 -1.468755 32 1 0 1.600659 1.147327 1.474805 33 1 0 1.763469 -0.598221 1.319975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4950851 0.1021328 0.1015591 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1287.6654354080 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.68D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 4.34D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.946219 -0.323518 0.002576 0.000220 Ang= -37.75 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.076441636 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0039 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 -0.006411315 0.000546422 -0.007505698 2 7 -0.008492350 -0.016099835 0.017837052 3 6 0.013193467 0.007960283 -0.039806853 4 6 -0.005026319 -0.007482456 0.042227350 5 7 0.001399284 0.000105961 0.009021357 6 7 0.003406588 0.009428854 -0.025149298 7 6 0.000320393 -0.000296088 0.001256256 8 6 -0.000808561 -0.000209483 -0.000680643 9 6 0.000161404 0.000202434 0.000258418 10 6 0.000139003 -0.000052748 0.000003482 11 6 0.000003440 0.000052301 -0.000005359 12 6 0.000425637 -0.001001157 -0.000274482 13 1 0.000143149 0.000732835 0.000308955 14 1 -0.000035680 -0.000113935 -0.000006439 15 1 0.000001492 -0.000080480 0.000006935 16 1 0.000032433 0.000207418 -0.000008436 17 1 0.000114517 -0.000240152 -0.000102042 18 1 -0.001464479 0.004651758 0.001299889 19 6 0.002263366 0.000540044 -0.001483561 20 6 -0.002027288 -0.000082661 0.000012351 21 6 -0.001415608 -0.000618512 -0.000349032 22 6 0.000185999 -0.000024603 0.000156845 23 6 0.000019778 0.000229096 -0.000023281 24 6 0.000199060 0.000102491 -0.000181747 25 6 0.001303337 0.000314443 0.000101327 26 1 -0.000225683 -0.000087130 -0.000036862 27 1 0.000094800 0.000051214 -0.000036735 28 1 -0.000048453 -0.000007477 -0.000007517 29 1 -0.000137930 -0.000079976 -0.000021630 30 1 0.000001892 0.000035157 0.000071549 31 8 0.002015246 0.000009229 0.002220501 32 1 0.000236011 0.000214791 -0.001378797 33 1 0.000433370 0.001091961 0.002276145 ------------------------------------------------------------------- Cartesian Forces: Max 0.042227350 RMS 0.007326802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040441762 RMS 0.003730516 Search for a saddle point. Step number 17 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07641 -0.00052 0.00185 0.00250 0.00337 Eigenvalues --- 0.00415 0.00687 0.01156 0.01453 0.01578 Eigenvalues --- 0.01686 0.01700 0.01751 0.01772 0.01796 Eigenvalues --- 0.02168 0.02183 0.02286 0.02343 0.02410 Eigenvalues --- 0.02456 0.02500 0.02626 0.02696 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03168 0.03368 Eigenvalues --- 0.04536 0.04991 0.05313 0.09849 0.10748 Eigenvalues --- 0.10931 0.10972 0.11395 0.11481 0.11572 Eigenvalues --- 0.11869 0.12137 0.12392 0.12433 0.12739 Eigenvalues --- 0.12797 0.14382 0.17492 0.18266 0.18620 Eigenvalues --- 0.19199 0.19300 0.19398 0.19595 0.19666 Eigenvalues --- 0.20263 0.21207 0.23197 0.23674 0.26762 Eigenvalues --- 0.28453 0.29584 0.31611 0.31919 0.32057 Eigenvalues --- 0.33266 0.34273 0.35336 0.35488 0.35566 Eigenvalues --- 0.35588 0.35671 0.35750 0.35811 0.36245 Eigenvalues --- 0.36436 0.36918 0.38132 0.40923 0.41212 Eigenvalues --- 0.41687 0.41845 0.44953 0.45509 0.45530 Eigenvalues --- 0.45872 0.45967 0.50445 0.50462 0.68990 Eigenvalues --- 0.80279 0.82234 0.83173 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 R6 1 0.73817 0.54979 0.23403 -0.11322 -0.11135 A12 A9 A14 A16 R7 1 0.11077 -0.10508 0.10500 -0.08335 -0.06848 RFO step: Lambda0=2.530439197D-04 Lambda=-6.49972275D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.27614167 RMS(Int)= 0.01815364 Iteration 2 RMS(Cart)= 0.05918305 RMS(Int)= 0.00221863 Iteration 3 RMS(Cart)= 0.00190595 RMS(Int)= 0.00217745 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00217745 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00217745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70103 0.00723 0.00000 -0.00103 -0.00103 2.70000 R2 2.91715 -0.00090 0.00000 0.00655 0.00655 2.92370 R3 2.08008 -0.00015 0.00000 -0.00229 -0.00229 2.07779 R4 2.06318 -0.00046 0.00000 -0.00793 -0.00793 2.05524 R5 3.93011 0.00764 0.00000 0.07624 0.07911 4.00921 R6 2.41853 -0.01636 0.00000 -0.04722 -0.04499 2.37354 R7 2.28569 0.04044 0.00000 0.05493 0.05378 2.33947 R8 2.01236 -0.00018 0.00000 -0.00068 -0.00068 2.01168 R9 4.22274 0.00029 0.00000 -0.22530 -0.22874 3.99401 R10 2.72421 0.00085 0.00000 0.00997 0.00997 2.73418 R11 2.17283 0.01243 0.00000 0.03048 0.03031 2.20314 R12 2.65194 -0.00057 0.00000 -0.00147 -0.00147 2.65048 R13 2.64806 -0.00034 0.00000 -0.00334 -0.00333 2.64473 R14 2.62319 0.00018 0.00000 0.00012 0.00011 2.62330 R15 2.04599 0.00017 0.00000 0.00034 0.00034 2.04633 R16 2.62996 -0.00018 0.00000 0.00009 0.00008 2.63005 R17 2.04787 0.00001 0.00000 -0.00010 -0.00010 2.04777 R18 2.62938 0.00007 0.00000 -0.00025 -0.00025 2.62913 R19 2.04744 0.00001 0.00000 0.00005 0.00005 2.04749 R20 2.62372 0.00012 0.00000 0.00104 0.00105 2.62477 R21 2.04776 0.00001 0.00000 -0.00006 -0.00006 2.04769 R22 2.04401 -0.00020 0.00000 -0.00099 -0.00099 2.04302 R23 2.82755 0.00043 0.00000 -0.00513 -0.00513 2.82242 R24 2.28174 0.00095 0.00000 0.00123 0.00123 2.28296 R25 2.64110 0.00012 0.00000 -0.00074 -0.00073 2.64037 R26 2.64211 -0.00010 0.00000 -0.00103 -0.00102 2.64108 R27 2.62290 -0.00004 0.00000 0.00017 0.00017 2.62307 R28 2.04582 0.00001 0.00000 0.00043 0.00043 2.04625 R29 2.63134 0.00012 0.00000 0.00079 0.00079 2.63213 R30 2.04717 0.00002 0.00000 0.00011 0.00011 2.04728 R31 2.62947 -0.00014 0.00000 -0.00006 -0.00007 2.62940 R32 2.04743 0.00001 0.00000 0.00002 0.00002 2.04745 R33 2.62625 0.00013 0.00000 0.00049 0.00049 2.62674 R34 2.04706 0.00002 0.00000 0.00008 0.00008 2.04714 R35 2.04739 -0.00001 0.00000 0.00104 0.00104 2.04843 A1 2.01672 -0.00321 0.00000 -0.04705 -0.04695 1.96977 A2 1.94931 0.00169 0.00000 0.01849 0.01871 1.96802 A3 1.86835 -0.00079 0.00000 -0.01744 -0.01715 1.85120 A4 1.88205 0.00048 0.00000 0.01685 0.01679 1.89884 A5 1.87669 0.00274 0.00000 0.03480 0.03423 1.91092 A6 1.86363 -0.00072 0.00000 -0.00234 -0.00268 1.86095 A7 2.42927 -0.00219 0.00000 0.00154 -0.01688 2.41239 A8 2.11646 -0.00213 0.00000 -0.03436 -0.05138 2.06508 A9 1.71423 0.00417 0.00000 -0.02914 -0.03622 1.67800 A10 1.87179 -0.00460 0.00000 -0.04502 -0.04204 1.82974 A11 1.61189 0.00259 0.00000 0.00822 0.00676 1.61865 A12 2.76216 0.00231 0.00000 0.03098 0.02965 2.79181 A13 1.76288 -0.00641 0.00000 0.03357 0.03145 1.79433 A14 2.73427 0.00277 0.00000 -0.05437 -0.05338 2.68090 A15 1.78316 0.00367 0.00000 0.02103 0.02219 1.80535 A16 1.68160 0.00425 0.00000 0.05437 0.05267 1.73426 A17 2.39364 0.00258 0.00000 -0.01610 -0.01049 2.38316 A18 2.09317 -0.00172 0.00000 -0.01085 -0.01086 2.08231 A19 2.11821 0.00173 0.00000 0.00945 0.00944 2.12766 A20 2.07137 -0.00001 0.00000 0.00159 0.00159 2.07296 A21 2.10356 0.00027 0.00000 0.00084 0.00084 2.10440 A22 2.08076 -0.00012 0.00000 0.00043 0.00043 2.08119 A23 2.09886 -0.00014 0.00000 -0.00128 -0.00128 2.09758 A24 2.09974 -0.00015 0.00000 -0.00172 -0.00173 2.09801 A25 2.08747 0.00007 0.00000 0.00078 0.00078 2.08825 A26 2.09596 0.00008 0.00000 0.00095 0.00095 2.09692 A27 2.08739 -0.00014 0.00000 0.00025 0.00024 2.08763 A28 2.09760 0.00006 0.00000 -0.00005 -0.00005 2.09755 A29 2.09819 0.00008 0.00000 -0.00019 -0.00019 2.09800 A30 2.10114 0.00009 0.00000 0.00073 0.00073 2.10186 A31 2.09500 -0.00002 0.00000 0.00010 0.00010 2.09509 A32 2.08701 -0.00007 0.00000 -0.00081 -0.00082 2.08619 A33 2.10291 -0.00006 0.00000 -0.00154 -0.00155 2.10136 A34 2.07811 0.00033 0.00000 0.00347 0.00344 2.08155 A35 2.10201 -0.00026 0.00000 -0.00173 -0.00175 2.10026 A36 2.03893 0.00183 0.00000 0.01519 0.01494 2.05387 A37 2.12491 -0.00338 0.00000 -0.02475 -0.02499 2.09991 A38 2.11895 0.00157 0.00000 0.01064 0.01039 2.12934 A39 2.06306 0.00031 0.00000 0.00813 0.00808 2.07115 A40 2.13514 -0.00011 0.00000 -0.01023 -0.01027 2.12486 A41 2.08479 -0.00020 0.00000 0.00242 0.00238 2.08717 A42 2.09826 0.00010 0.00000 -0.00194 -0.00194 2.09632 A43 2.07489 -0.00013 0.00000 0.00068 0.00068 2.07557 A44 2.11003 0.00003 0.00000 0.00126 0.00126 2.11129 A45 2.09562 0.00001 0.00000 0.00043 0.00041 2.09603 A46 2.09197 0.00002 0.00000 0.00016 0.00017 2.09214 A47 2.09558 -0.00002 0.00000 -0.00059 -0.00058 2.09500 A48 2.09468 -0.00004 0.00000 0.00086 0.00084 2.09552 A49 2.09488 0.00004 0.00000 -0.00055 -0.00054 2.09433 A50 2.09363 0.00001 0.00000 -0.00031 -0.00030 2.09332 A51 2.09505 -0.00003 0.00000 -0.00112 -0.00113 2.09392 A52 2.09639 -0.00001 0.00000 -0.00002 -0.00001 2.09638 A53 2.09174 0.00004 0.00000 0.00114 0.00114 2.09288 A54 2.09752 0.00016 0.00000 -0.00024 -0.00025 2.09726 A55 2.10250 -0.00003 0.00000 -0.00270 -0.00271 2.09978 A56 2.08297 -0.00014 0.00000 0.00313 0.00311 2.08608 D1 2.38007 0.00031 0.00000 0.27134 0.26970 2.64977 D2 -1.04920 -0.00001 0.00000 -0.11203 -0.10979 -1.15899 D3 -1.74346 -0.00017 0.00000 0.27237 0.27045 -1.47301 D4 1.11046 -0.00049 0.00000 -0.11100 -0.10904 1.00141 D5 0.29062 -0.00059 0.00000 0.26914 0.26688 0.55750 D6 -3.13865 -0.00092 0.00000 -0.11423 -0.11261 3.03192 D7 -2.71108 -0.00078 0.00000 -0.18035 -0.17999 -2.89106 D8 0.40064 0.00011 0.00000 -0.13919 -0.13918 0.26146 D9 1.37759 -0.00105 0.00000 -0.18399 -0.18357 1.19402 D10 -1.79387 -0.00016 0.00000 -0.14283 -0.14277 -1.93664 D11 -0.62620 -0.00182 0.00000 -0.20706 -0.20731 -0.83350 D12 2.48552 -0.00093 0.00000 -0.16590 -0.16650 2.31902 D13 2.90751 -0.00042 0.00000 -0.28475 -0.28612 2.62138 D14 -0.40050 0.00083 0.00000 -0.28911 -0.28933 -0.68983 D15 0.01348 0.00034 0.00000 0.04693 0.04611 0.05959 D16 2.98865 0.00159 0.00000 0.04258 0.04290 3.03155 D17 -2.99481 0.00066 0.00000 0.16539 0.16096 -2.83384 D18 -0.04169 -0.00015 0.00000 -0.08061 -0.07811 -0.11981 D19 0.00126 -0.00025 0.00000 -0.01787 -0.01770 -0.01644 D20 -3.02011 -0.00052 0.00000 -0.03012 -0.02972 -3.04983 D21 -2.67709 -0.00113 0.00000 0.03372 0.03350 -2.64359 D22 0.58472 -0.00139 0.00000 0.02147 0.02148 0.60620 D23 -0.01775 0.00038 0.00000 -0.01195 -0.01117 -0.02892 D24 3.07523 0.00076 0.00000 -0.01337 -0.01193 3.06329 D25 -0.86639 -0.00024 0.00000 0.11355 0.11340 -0.75299 D26 2.24317 -0.00011 0.00000 0.12068 0.12053 2.36370 D27 2.39592 -0.00026 0.00000 0.10100 0.10116 2.49708 D28 -0.77770 -0.00013 0.00000 0.10814 0.10829 -0.66941 D29 0.04140 0.00009 0.00000 0.07102 0.07120 0.11260 D30 3.11342 0.00002 0.00000 0.00341 0.00337 3.11678 D31 -0.03002 0.00003 0.00000 0.00055 0.00051 -0.02950 D32 0.00300 -0.00014 0.00000 -0.00369 -0.00369 -0.00069 D33 -3.14044 -0.00012 0.00000 -0.00655 -0.00654 3.13621 D34 -3.09392 -0.00009 0.00000 -0.00872 -0.00876 -3.10267 D35 0.06650 -0.00037 0.00000 -0.02109 -0.02114 0.04535 D36 0.01603 0.00001 0.00000 -0.00190 -0.00189 0.01414 D37 -3.10674 -0.00027 0.00000 -0.01427 -0.01427 -3.12101 D38 -0.01786 0.00020 0.00000 0.00756 0.00756 -0.01031 D39 3.12836 0.00014 0.00000 0.00552 0.00553 3.13388 D40 3.12559 0.00019 0.00000 0.01045 0.01043 3.13603 D41 -0.01137 0.00012 0.00000 0.00841 0.00840 -0.00297 D42 0.01365 -0.00013 0.00000 -0.00579 -0.00578 0.00787 D43 -3.13215 -0.00010 0.00000 -0.00517 -0.00517 -3.13731 D44 -3.13259 -0.00007 0.00000 -0.00374 -0.00374 -3.13633 D45 0.00480 -0.00004 0.00000 -0.00312 -0.00312 0.00167 D46 0.00541 -0.00000 0.00000 0.00019 0.00020 0.00560 D47 3.13656 0.00006 0.00000 0.00163 0.00162 3.13818 D48 -3.13198 -0.00003 0.00000 -0.00043 -0.00042 -3.13240 D49 -0.00082 0.00003 0.00000 0.00101 0.00101 0.00018 D50 -0.02037 0.00006 0.00000 0.00365 0.00364 -0.01673 D51 3.10215 0.00035 0.00000 0.01625 0.01621 3.11836 D52 3.13162 0.00000 0.00000 0.00221 0.00222 3.13383 D53 -0.02905 0.00029 0.00000 0.01481 0.01479 -0.01426 D54 2.54568 0.00201 0.00000 0.19849 0.19876 2.74445 D55 -0.61720 0.00212 0.00000 0.21622 0.21646 -0.40074 D56 -0.56615 0.00122 0.00000 0.15812 0.15787 -0.40827 D57 2.55415 0.00132 0.00000 0.17585 0.17557 2.72973 D58 3.13230 0.00018 0.00000 0.01538 0.01546 -3.13542 D59 -0.00598 0.00014 0.00000 0.01471 0.01478 0.00880 D60 0.01137 0.00008 0.00000 -0.00166 -0.00168 0.00968 D61 -3.12691 0.00004 0.00000 -0.00233 -0.00236 -3.12928 D62 -3.10496 -0.00031 0.00000 -0.02812 -0.02804 -3.13300 D63 0.01457 -0.00021 0.00000 -0.01779 -0.01775 -0.00318 D64 0.01508 -0.00019 0.00000 -0.01011 -0.01012 0.00497 D65 3.13461 -0.00010 0.00000 0.00021 0.00018 3.13479 D66 -0.02534 0.00006 0.00000 0.01008 0.01010 -0.01524 D67 3.12182 0.00006 0.00000 0.00987 0.00987 3.13169 D68 3.11287 0.00010 0.00000 0.01076 0.01079 3.12366 D69 -0.02315 0.00010 0.00000 0.01055 0.01056 -0.01259 D70 0.01288 -0.00009 0.00000 -0.00672 -0.00673 0.00615 D71 -3.12901 -0.00003 0.00000 -0.00385 -0.00386 -3.13287 D72 -3.13430 -0.00009 0.00000 -0.00650 -0.00649 -3.14079 D73 0.00700 -0.00003 0.00000 -0.00363 -0.00363 0.00337 D74 0.01357 -0.00003 0.00000 -0.00505 -0.00507 0.00850 D75 -3.12910 0.00001 0.00000 -0.00267 -0.00267 -3.13178 D76 -3.12773 -0.00009 0.00000 -0.00792 -0.00793 -3.13566 D77 0.01279 -0.00005 0.00000 -0.00554 -0.00554 0.00725 D78 -0.02755 0.00016 0.00000 0.01350 0.01351 -0.01404 D79 3.13587 0.00007 0.00000 0.00336 0.00337 3.13924 D80 3.11512 0.00012 0.00000 0.01112 0.01112 3.12624 D81 -0.00465 0.00003 0.00000 0.00098 0.00098 -0.00367 Item Value Threshold Converged? Maximum Force 0.040442 0.000450 NO RMS Force 0.003731 0.000300 NO Maximum Displacement 1.337484 0.001800 NO RMS Displacement 0.318574 0.001200 NO Predicted change in Energy=-4.474930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638472 -0.329358 -0.190760 2 7 0 1.294780 -0.521303 1.063761 3 6 0 2.636751 0.532336 2.324744 4 6 0 2.357451 0.155305 3.470374 5 7 0 0.757748 -1.187099 3.144886 6 7 0 0.660675 -1.089440 1.987195 7 6 0 2.483410 0.185220 4.911438 8 6 0 3.759204 0.273642 5.487407 9 6 0 3.908820 0.333791 6.866202 10 6 0 2.789578 0.319222 7.693295 11 6 0 1.519999 0.234508 7.130592 12 6 0 1.365066 0.157953 5.752416 13 1 0 0.379013 0.070556 5.317807 14 1 0 0.643964 0.219455 7.768174 15 1 0 2.906678 0.370190 8.769225 16 1 0 4.901937 0.394622 7.295481 17 1 0 4.630079 0.290206 4.844051 18 1 0 3.208122 0.892099 1.501740 19 6 0 0.336726 -1.659577 -0.920934 20 6 0 -0.040781 -1.588598 -2.364253 21 6 0 0.147595 -2.719579 -3.162766 22 6 0 -0.186099 -2.684467 -4.509669 23 6 0 -0.726769 -1.527306 -5.065300 24 6 0 -0.926837 -0.401224 -4.272860 25 6 0 -0.577450 -0.427667 -2.927735 26 1 0 -0.734442 0.454454 -2.317624 27 1 0 -1.355732 0.496196 -4.702073 28 1 0 -0.994195 -1.504276 -6.114990 29 1 0 -0.029837 -3.560724 -5.127286 30 1 0 0.553380 -3.616851 -2.712478 31 8 0 0.397764 -2.709250 -0.326001 32 1 0 -0.295162 0.244101 -0.099032 33 1 0 1.314360 0.271136 -0.795267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.428778 0.000000 3 C 3.326168 2.121584 0.000000 4 C 4.073535 2.716404 1.237994 0.000000 5 N 3.446227 2.250060 2.675770 2.113537 0.000000 6 N 2.306882 1.256025 2.578560 2.574540 1.165851 7 C 5.449863 4.088597 2.614381 1.446867 2.825221 8 C 6.507238 5.125813 3.365897 2.459133 4.077978 9 C 7.806129 6.421270 4.720426 3.737680 5.107891 10 C 8.197941 6.847746 5.374953 4.248137 5.204360 11 C 7.395757 6.117876 4.942875 3.755635 4.299749 12 C 6.007224 4.738123 3.675089 2.488484 2.996199 13 H 5.529156 4.391564 3.777440 2.708211 2.539040 14 H 7.977835 6.776535 5.805172 4.627227 4.833852 15 H 9.269059 7.922572 6.452169 5.331571 6.219022 16 H 8.645524 7.258432 5.464271 4.600340 6.074832 17 H 6.454929 5.106208 3.221629 2.658952 4.479346 18 H 3.310530 2.418762 1.064533 2.267604 3.609339 19 C 1.547155 2.480434 4.541918 5.163401 4.114777 20 C 2.602141 3.830681 5.801226 6.544889 5.581170 21 C 3.845379 4.900203 6.847161 7.559562 6.519759 22 C 4.987928 6.159172 8.063838 8.843926 7.856537 23 C 5.201933 6.531775 8.376642 9.230456 8.350251 24 C 4.372517 5.781828 7.556393 8.429351 7.647117 25 C 2.996526 4.409768 6.232273 7.063236 6.263882 26 H 2.650058 4.062463 5.737820 6.568882 5.895790 27 H 5.001033 6.426925 8.081917 8.982918 8.299099 28 H 6.256400 7.598691 9.410667 10.289166 9.429486 29 H 5.937816 7.022945 8.910476 9.665804 8.641945 30 H 4.144142 4.938833 6.850532 7.464012 6.344617 31 O 2.395854 2.742843 4.748409 5.143784 3.807045 32 H 1.099519 2.113255 3.814955 4.448021 3.698643 33 H 1.087588 2.020973 3.398737 4.392852 4.238051 6 7 8 9 10 6 N 0.000000 7 C 3.674005 0.000000 8 C 4.869328 1.402573 0.000000 9 C 6.031645 2.423834 1.388193 0.000000 10 C 6.251091 2.801861 2.410020 1.391761 0.000000 11 C 5.380131 2.419759 2.777702 2.405457 1.391274 12 C 4.028529 1.399529 2.411537 2.782468 2.412935 13 H 3.538065 2.146339 3.390531 3.863465 3.393465 14 H 5.927327 3.397892 3.861289 3.389087 2.149237 15 H 7.291843 3.885343 3.392116 2.151072 1.083483 16 H 6.954757 3.402468 2.142337 1.083634 2.150814 17 H 5.081458 2.150291 1.082869 2.147372 3.392120 18 H 3.263686 3.556814 4.070838 5.438763 6.232072 19 C 2.981143 6.482907 7.517814 8.796184 9.172627 20 C 4.435797 7.902761 8.919438 10.222339 10.620969 21 C 5.426114 8.893068 9.840152 11.137778 11.578794 22 C 6.743173 10.203853 11.147078 12.461488 12.914687 23 C 7.201001 10.619477 11.607195 12.934957 13.362489 24 C 6.494777 9.814532 10.847914 12.165629 12.550684 25 C 5.111500 8.437839 9.492788 10.799428 11.166961 26 H 4.781362 7.917473 9.007999 10.291603 10.613930 27 H 7.164247 10.356413 11.403403 12.710895 13.071345 28 H 8.279860 11.684615 12.663783 13.997478 14.432977 29 H 7.563061 11.005656 11.905079 13.210754 13.688330 30 H 5.337250 8.735264 9.625557 10.891173 11.347835 31 O 2.836157 6.337084 7.347968 8.562441 8.899524 32 H 2.654109 5.729636 6.902684 8.136092 8.381028 33 H 3.165528 5.825851 6.741607 8.089083 8.615931 11 12 13 14 15 11 C 0.000000 12 C 1.388969 0.000000 13 H 2.148236 1.081121 0.000000 14 H 1.083593 2.141740 2.469143 0.000000 15 H 2.150908 3.394518 4.288491 2.478850 0.000000 16 H 3.389739 3.866073 4.947025 4.287710 2.480641 17 H 3.860566 3.391597 4.283020 4.944149 4.287598 18 H 5.913219 4.690850 4.820909 6.804083 7.292434 19 C 8.355523 6.992460 6.474337 8.895266 10.228577 20 C 9.793458 8.420638 7.870391 10.315231 11.682409 21 C 10.796451 9.446846 8.930764 11.330038 12.630583 22 C 12.121339 10.760848 10.221976 12.643860 13.972302 23 C 12.525643 11.146248 10.563372 13.024136 14.429016 24 C 11.680320 10.299110 9.690652 12.158913 13.615686 25 C 10.296005 8.914109 8.315769 10.784855 12.230887 26 H 9.715948 8.343943 7.725734 10.182266 11.669750 27 H 12.179912 10.808028 10.177844 12.632593 14.130105 28 H 13.593747 12.213289 11.622162 14.085349 15.500654 29 H 12.925221 11.581978 11.065863 13.454986 14.737307 30 H 10.613827 9.303892 8.838148 11.161071 12.379984 31 O 8.094807 6.789969 6.291284 8.611248 9.924754 32 H 7.454016 6.083027 5.461390 7.923098 9.429404 33 H 7.928611 6.548858 6.187470 8.589798 9.696639 16 17 18 19 20 16 H 0.000000 17 H 2.468667 0.000000 18 H 6.056726 3.681750 0.000000 19 C 9.621349 7.447791 4.541510 0.000000 20 C 11.030597 8.792410 5.626288 1.493558 0.000000 21 C 11.902813 9.657153 6.645951 2.487004 1.397222 22 C 13.218565 10.933267 7.774933 3.768655 2.413474 23 C 13.717326 11.410276 8.028879 4.280687 2.787471 24 C 12.978232 10.699321 7.219181 3.796769 2.416141 25 C 11.628155 9.382663 5.974327 2.525979 1.397600 26 H 11.143793 8.949562 5.506622 2.750867 2.158101 27 H 13.531816 11.269465 7.711861 4.669987 3.397185 28 H 14.771964 12.448020 9.023118 5.364110 3.870935 29 H 13.938877 11.660705 8.617192 4.630564 3.394666 30 H 11.625880 9.433223 6.718476 2.662234 2.141985 31 O 9.381289 7.323843 4.920210 1.208092 2.366992 32 H 9.039431 6.978122 3.905812 2.167670 2.924845 33 H 8.851337 6.541886 3.041080 2.167767 2.785091 21 22 23 24 25 21 C 0.000000 22 C 1.388067 0.000000 23 C 2.409493 1.392864 0.000000 24 C 2.785944 2.412047 1.391420 0.000000 25 C 2.415324 2.783669 2.408461 1.390012 0.000000 26 H 3.400991 3.867631 3.387795 2.142931 1.083984 27 H 3.869194 3.394359 2.149905 1.083299 2.146513 28 H 3.390615 2.150099 1.083465 2.148186 3.389890 29 H 2.144375 1.083372 2.150429 3.393684 3.867033 30 H 1.082829 2.155474 3.397168 3.868604 3.390576 31 O 2.847794 4.224285 5.012237 4.760173 3.595231 32 H 4.285546 5.295481 5.290367 4.270398 2.921048 33 H 3.988831 4.978327 5.062981 4.191502 2.935080 26 27 28 29 30 26 H 0.000000 27 H 2.464415 0.000000 28 H 4.280664 2.475668 0.000000 29 H 4.950993 4.289219 2.476797 0.000000 30 H 4.288347 4.951803 4.293606 2.484873 0.000000 31 O 3.906082 5.700845 6.074693 4.894914 2.557973 32 H 2.271424 4.730364 6.303746 6.311135 4.738889 33 H 2.559056 4.737423 6.064731 5.937710 4.401276 31 32 33 31 O 0.000000 32 H 3.042029 0.000000 33 H 3.153262 1.753863 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442869 -0.585525 0.333286 2 7 0 0.108304 -0.313979 -0.098691 3 6 0 -1.652901 -1.398139 -0.571840 4 6 0 -2.582810 -0.631926 -0.287554 5 7 0 -1.575844 1.072696 0.452261 6 7 0 -0.476262 0.694039 0.370117 7 6 0 -3.980185 -0.295261 -0.121949 8 6 0 -4.904756 -0.704003 -1.094218 9 6 0 -6.255772 -0.420811 -0.947122 10 6 0 -6.709500 0.263358 0.176729 11 6 0 -5.799861 0.670228 1.147635 12 6 0 -4.444956 0.403650 0.997958 13 1 0 -3.736873 0.739272 1.742807 14 1 0 -6.145133 1.206130 2.023860 15 1 0 -7.764576 0.480679 0.293014 16 1 0 -6.956107 -0.737432 -1.711022 17 1 0 -4.552840 -1.240873 -1.966301 18 1 0 -1.107410 -2.170552 -1.060765 19 6 0 2.455193 0.488266 -0.131322 20 6 0 3.908918 0.160355 -0.031958 21 6 0 4.808879 0.849592 -0.848813 22 6 0 6.165730 0.563622 -0.786303 23 6 0 6.636385 -0.398600 0.104024 24 6 0 5.746380 -1.080737 0.927815 25 6 0 4.385134 -0.808967 0.855126 26 1 0 3.698041 -1.346261 1.498741 27 1 0 6.112547 -1.822763 1.626997 28 1 0 7.696723 -0.614807 0.157248 29 1 0 6.859042 1.093918 -1.428019 30 1 0 4.429501 1.606495 -1.523861 31 8 0 2.066189 1.553999 -0.546504 32 1 0 1.522154 -0.698722 1.424085 33 1 0 1.709563 -1.546982 -0.099519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6583266 0.1007245 0.0998957 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1288.7071991157 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.53D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 5.39D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.893969 -0.448117 0.001192 0.003081 Ang= -53.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.079462039 A.U. after 16 cycles NFock= 16 Conv=0.69D-08 -V/T= 2.0040 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 -0.001412461 0.000580434 -0.009022268 2 7 0.000378525 -0.000893697 0.010092332 3 6 0.004271390 -0.005571094 -0.001562299 4 6 -0.003897111 0.002876066 0.000565502 5 7 0.000387828 0.003773433 -0.005660664 6 7 -0.002743702 -0.006660174 0.009717289 7 6 0.002291848 -0.000126217 -0.001154986 8 6 0.000331615 -0.000086371 0.000348490 9 6 -0.000008490 0.000002706 -0.000089685 10 6 -0.000026491 -0.000011949 0.000086261 11 6 0.000126429 -0.000049722 -0.000078752 12 6 -0.000262057 -0.000098514 0.000119949 13 1 0.000109578 0.000182764 0.000100374 14 1 -0.000004141 -0.000014455 -0.000000620 15 1 -0.000001080 0.000011639 0.000013237 16 1 0.000003378 0.000043226 0.000005137 17 1 -0.000055842 0.000011331 -0.000096410 18 1 -0.000487077 0.004487133 0.001663621 19 6 -0.001954385 0.001555786 0.000755209 20 6 0.000562498 0.001419309 0.001669457 21 6 -0.001326545 -0.000742035 -0.001122673 22 6 0.000106873 -0.000401398 0.000621606 23 6 -0.000152295 0.000216229 0.000093768 24 6 -0.000321926 0.000181331 0.000177055 25 6 0.001107693 0.000628577 -0.001288962 26 1 -0.000262829 -0.000480456 -0.001184665 27 1 0.000026688 -0.000020614 -0.000025264 28 1 0.000063138 0.000050270 -0.000051498 29 1 0.000040516 0.000049021 -0.000031559 30 1 0.000051959 0.000403126 0.000209554 31 8 0.001887146 -0.001270370 -0.001960481 32 1 0.000261452 -0.000837747 0.000522656 33 1 0.000907878 0.000792433 -0.003430708 ------------------------------------------------------------------- Cartesian Forces: Max 0.010092332 RMS 0.002313250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012828392 RMS 0.001649718 Search for a saddle point. Step number 18 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07632 0.00003 0.00185 0.00259 0.00333 Eigenvalues --- 0.00457 0.00652 0.01176 0.01454 0.01577 Eigenvalues --- 0.01685 0.01700 0.01749 0.01756 0.01781 Eigenvalues --- 0.02169 0.02181 0.02285 0.02343 0.02407 Eigenvalues --- 0.02454 0.02500 0.02626 0.02697 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03169 0.03385 Eigenvalues --- 0.04522 0.04865 0.05307 0.09086 0.10487 Eigenvalues --- 0.10770 0.10934 0.10982 0.11396 0.11533 Eigenvalues --- 0.11870 0.12135 0.12392 0.12433 0.12739 Eigenvalues --- 0.12798 0.14142 0.17503 0.18071 0.18605 Eigenvalues --- 0.19184 0.19299 0.19408 0.19595 0.19668 Eigenvalues --- 0.20261 0.21204 0.23033 0.23533 0.26752 Eigenvalues --- 0.28454 0.29557 0.31606 0.31918 0.32052 Eigenvalues --- 0.33266 0.34268 0.35336 0.35488 0.35566 Eigenvalues --- 0.35588 0.35671 0.35750 0.35812 0.36245 Eigenvalues --- 0.36436 0.36921 0.38131 0.40923 0.41214 Eigenvalues --- 0.41683 0.41847 0.44805 0.45511 0.45530 Eigenvalues --- 0.45873 0.45969 0.50445 0.50462 0.68935 Eigenvalues --- 0.80438 0.82257 0.83122 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 R6 1 0.73489 0.55246 0.23509 -0.11421 -0.11200 A12 A14 A9 A16 R7 1 0.11054 0.10571 -0.10541 -0.08286 -0.06832 RFO step: Lambda0=6.921287770D-06 Lambda=-3.29121537D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14943507 RMS(Int)= 0.00561581 Iteration 2 RMS(Cart)= 0.01047820 RMS(Int)= 0.00021383 Iteration 3 RMS(Cart)= 0.00005071 RMS(Int)= 0.00021274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70000 0.01283 0.00000 0.00659 0.00659 2.70659 R2 2.92370 -0.00032 0.00000 -0.00790 -0.00790 2.91580 R3 2.07779 -0.00062 0.00000 -0.00138 -0.00138 2.07641 R4 2.05524 0.00291 0.00000 0.00896 0.00896 2.06421 R5 4.00921 0.00161 0.00000 0.04939 0.04927 4.05848 R6 2.37354 0.00627 0.00000 0.01005 0.00992 2.38346 R7 2.33947 -0.00171 0.00000 -0.00007 0.00001 2.33948 R8 2.01168 -0.00003 0.00000 0.00094 0.00094 2.01261 R9 3.99401 0.00019 0.00000 0.00563 0.00578 3.99979 R10 2.73418 -0.00053 0.00000 -0.00158 -0.00158 2.73260 R11 2.20314 -0.00479 0.00000 -0.00021 -0.00023 2.20291 R12 2.65048 0.00032 0.00000 0.00142 0.00142 2.65190 R13 2.64473 0.00018 0.00000 0.00057 0.00057 2.64529 R14 2.62330 -0.00006 0.00000 -0.00076 -0.00076 2.62255 R15 2.04633 0.00001 0.00000 -0.00010 -0.00010 2.04622 R16 2.63005 0.00001 0.00000 0.00043 0.00043 2.63048 R17 2.04777 0.00001 0.00000 0.00003 0.00003 2.04780 R18 2.62913 0.00000 0.00000 -0.00036 -0.00036 2.62877 R19 2.04749 0.00001 0.00000 0.00001 0.00001 2.04749 R20 2.62477 0.00001 0.00000 0.00010 0.00010 2.62487 R21 2.04769 0.00000 0.00000 0.00002 0.00002 2.04772 R22 2.04302 -0.00015 0.00000 -0.00026 -0.00026 2.04276 R23 2.82242 0.00099 0.00000 0.00667 0.00667 2.82908 R24 2.28296 0.00023 0.00000 0.00090 0.00090 2.28386 R25 2.64037 0.00062 0.00000 0.00342 0.00342 2.64379 R26 2.64108 0.00119 0.00000 0.00262 0.00262 2.64370 R27 2.62307 -0.00056 0.00000 -0.00238 -0.00238 2.62069 R28 2.04625 -0.00023 0.00000 -0.00080 -0.00080 2.04545 R29 2.63213 0.00003 0.00000 0.00036 0.00035 2.63249 R30 2.04728 -0.00002 0.00000 -0.00005 -0.00005 2.04722 R31 2.62940 -0.00028 0.00000 -0.00088 -0.00089 2.62852 R32 2.04745 0.00004 0.00000 0.00013 0.00013 2.04758 R33 2.62674 -0.00014 0.00000 -0.00012 -0.00012 2.62662 R34 2.04714 -0.00002 0.00000 -0.00009 -0.00009 2.04705 R35 2.04843 -0.00102 0.00000 -0.00266 -0.00266 2.04578 A1 1.96977 0.00626 0.00000 0.03237 0.03241 2.00217 A2 1.96802 -0.00280 0.00000 -0.00556 -0.00556 1.96247 A3 1.85120 0.00052 0.00000 0.00455 0.00476 1.85596 A4 1.89884 -0.00155 0.00000 -0.00910 -0.00925 1.88959 A5 1.91092 -0.00359 0.00000 -0.02609 -0.02620 1.88471 A6 1.86095 0.00083 0.00000 0.00144 0.00125 1.86220 A7 2.41239 -0.00610 0.00000 -0.07318 -0.07332 2.33906 A8 2.06508 0.00513 0.00000 0.07465 0.07561 2.14069 A9 1.67800 0.00043 0.00000 0.00405 0.00434 1.68234 A10 1.82974 -0.00042 0.00000 -0.01291 -0.01307 1.81668 A11 1.61865 0.00148 0.00000 0.01626 0.01613 1.63478 A12 2.79181 -0.00107 0.00000 0.00319 0.00330 2.79511 A13 1.79433 0.00044 0.00000 0.00898 0.00903 1.80336 A14 2.68090 -0.00263 0.00000 -0.02017 -0.02045 2.66045 A15 1.80535 0.00220 0.00000 0.01340 0.01319 1.81853 A16 1.73426 0.00264 0.00000 0.01429 0.01439 1.74865 A17 2.38316 -0.00311 0.00000 -0.01259 -0.01299 2.37017 A18 2.08231 -0.00022 0.00000 0.00011 0.00011 2.08241 A19 2.12766 0.00036 0.00000 0.00103 0.00103 2.12869 A20 2.07296 -0.00014 0.00000 -0.00108 -0.00109 2.07187 A21 2.10440 0.00008 0.00000 0.00044 0.00043 2.10483 A22 2.08119 -0.00015 0.00000 -0.00090 -0.00090 2.08030 A23 2.09758 0.00007 0.00000 0.00047 0.00047 2.09805 A24 2.09801 -0.00000 0.00000 0.00027 0.00027 2.09828 A25 2.08825 0.00001 0.00000 -0.00016 -0.00016 2.08809 A26 2.09692 -0.00000 0.00000 -0.00011 -0.00011 2.09680 A27 2.08763 -0.00003 0.00000 -0.00029 -0.00029 2.08734 A28 2.09755 0.00002 0.00000 0.00009 0.00009 2.09764 A29 2.09800 0.00001 0.00000 0.00020 0.00020 2.09821 A30 2.10186 0.00013 0.00000 0.00024 0.00024 2.10211 A31 2.09509 -0.00006 0.00000 -0.00011 -0.00011 2.09499 A32 2.08619 -0.00007 0.00000 -0.00012 -0.00012 2.08607 A33 2.10136 -0.00005 0.00000 0.00048 0.00048 2.10184 A34 2.08155 0.00008 0.00000 0.00001 0.00001 2.08156 A35 2.10026 -0.00003 0.00000 -0.00048 -0.00048 2.09978 A36 2.05387 -0.00039 0.00000 -0.00535 -0.00540 2.04847 A37 2.09991 0.00220 0.00000 0.01247 0.01242 2.11233 A38 2.12934 -0.00181 0.00000 -0.00693 -0.00699 2.12236 A39 2.07115 -0.00193 0.00000 -0.01219 -0.01219 2.05895 A40 2.12486 0.00324 0.00000 0.01989 0.01989 2.14475 A41 2.08717 -0.00131 0.00000 -0.00770 -0.00770 2.07947 A42 2.09632 0.00080 0.00000 0.00571 0.00571 2.10203 A43 2.07557 -0.00078 0.00000 -0.00740 -0.00740 2.06817 A44 2.11129 -0.00002 0.00000 0.00170 0.00169 2.11299 A45 2.09603 0.00000 0.00000 -0.00076 -0.00077 2.09526 A46 2.09214 0.00003 0.00000 0.00054 0.00054 2.09268 A47 2.09500 -0.00004 0.00000 0.00024 0.00024 2.09524 A48 2.09552 -0.00005 0.00000 -0.00155 -0.00156 2.09396 A49 2.09433 0.00005 0.00000 0.00104 0.00105 2.09538 A50 2.09332 0.00000 0.00000 0.00051 0.00052 2.09384 A51 2.09392 0.00009 0.00000 0.00140 0.00140 2.09532 A52 2.09638 -0.00008 0.00000 0.00001 0.00001 2.09639 A53 2.09288 -0.00001 0.00000 -0.00141 -0.00141 2.09147 A54 2.09726 0.00047 0.00000 0.00300 0.00300 2.10026 A55 2.09978 0.00059 0.00000 0.00707 0.00707 2.10685 A56 2.08608 -0.00106 0.00000 -0.01006 -0.01006 2.07602 D1 2.64977 -0.00074 0.00000 0.01241 0.01278 2.66255 D2 -1.15899 -0.00076 0.00000 0.04187 0.04160 -1.11739 D3 -1.47301 -0.00010 0.00000 0.02131 0.02167 -1.45134 D4 1.00141 -0.00012 0.00000 0.05077 0.05049 1.05190 D5 0.55750 -0.00026 0.00000 0.02289 0.02312 0.58062 D6 3.03192 -0.00028 0.00000 0.05235 0.05194 3.08386 D7 -2.89106 -0.00068 0.00000 -0.06493 -0.06478 -2.95584 D8 0.26146 -0.00136 0.00000 -0.08378 -0.08372 0.17774 D9 1.19402 -0.00038 0.00000 -0.07419 -0.07405 1.11997 D10 -1.93664 -0.00106 0.00000 -0.09305 -0.09299 -2.02963 D11 -0.83350 0.00148 0.00000 -0.05638 -0.05654 -0.89005 D12 2.31902 0.00080 0.00000 -0.07523 -0.07549 2.24353 D13 2.62138 0.00209 0.00000 0.04418 0.04379 2.66517 D14 -0.68983 0.00180 0.00000 0.05733 0.05710 -0.63273 D15 0.05959 0.00032 0.00000 -0.00638 -0.00681 0.05278 D16 3.03155 0.00004 0.00000 0.00678 0.00650 3.03806 D17 -2.83384 0.00308 0.00000 0.04218 0.04037 -2.79347 D18 -0.11981 -0.00006 0.00000 0.02171 0.02213 -0.09768 D19 -0.01644 -0.00025 0.00000 -0.00099 -0.00081 -0.01725 D20 -3.04983 -0.00074 0.00000 -0.04902 -0.04866 -3.09849 D21 -2.64359 -0.00099 0.00000 -0.03991 -0.04008 -2.68368 D22 0.60620 -0.00149 0.00000 -0.08793 -0.08793 0.51827 D23 -0.02892 -0.00002 0.00000 0.00910 0.00925 -0.01967 D24 3.06329 -0.00009 0.00000 0.02879 0.02983 3.09312 D25 -0.75299 0.00013 0.00000 0.08466 0.08459 -0.66840 D26 2.36370 0.00015 0.00000 0.08719 0.08713 2.45083 D27 2.49708 -0.00032 0.00000 0.03664 0.03670 2.53378 D28 -0.66941 -0.00030 0.00000 0.03917 0.03923 -0.63018 D29 0.11260 -0.00002 0.00000 -0.02214 -0.02255 0.09005 D30 3.11678 0.00002 0.00000 0.00504 0.00504 3.12182 D31 -0.02950 0.00004 0.00000 0.00596 0.00596 -0.02354 D32 -0.00069 -0.00001 0.00000 0.00256 0.00256 0.00187 D33 3.13621 0.00001 0.00000 0.00348 0.00348 3.13969 D34 -3.10267 -0.00004 0.00000 -0.00724 -0.00724 -3.10991 D35 0.04535 -0.00009 0.00000 -0.00890 -0.00890 0.03646 D36 0.01414 -0.00003 0.00000 -0.00470 -0.00470 0.00944 D37 -3.12101 -0.00008 0.00000 -0.00636 -0.00636 -3.12737 D38 -0.01031 0.00003 0.00000 0.00093 0.00093 -0.00938 D39 3.13388 0.00003 0.00000 0.00117 0.00117 3.13505 D40 3.13603 0.00001 0.00000 -0.00000 -0.00000 3.13602 D41 -0.00297 0.00001 0.00000 0.00024 0.00024 -0.00273 D42 0.00787 -0.00002 0.00000 -0.00230 -0.00230 0.00557 D43 -3.13731 -0.00000 0.00000 -0.00099 -0.00099 -3.13830 D44 -3.13633 -0.00003 0.00000 -0.00254 -0.00254 -3.13888 D45 0.00167 -0.00000 0.00000 -0.00123 -0.00123 0.00044 D46 0.00560 -0.00001 0.00000 0.00015 0.00015 0.00576 D47 3.13818 0.00002 0.00000 0.00171 0.00171 3.13989 D48 -3.13240 -0.00003 0.00000 -0.00116 -0.00116 -3.13356 D49 0.00018 0.00000 0.00000 0.00039 0.00039 0.00057 D50 -0.01673 0.00003 0.00000 0.00338 0.00339 -0.01334 D51 3.11836 0.00008 0.00000 0.00506 0.00506 3.12343 D52 3.13383 0.00000 0.00000 0.00184 0.00184 3.13567 D53 -0.01426 0.00005 0.00000 0.00352 0.00352 -0.01075 D54 2.74445 0.00090 0.00000 0.17339 0.17346 2.91791 D55 -0.40074 0.00077 0.00000 0.17084 0.17090 -0.22984 D56 -0.40827 0.00162 0.00000 0.19271 0.19265 -0.21562 D57 2.72973 0.00149 0.00000 0.19016 0.19008 2.91981 D58 -3.13542 -0.00015 0.00000 -0.00558 -0.00556 -3.14098 D59 0.00880 -0.00018 0.00000 -0.00768 -0.00765 0.00115 D60 0.00968 -0.00003 0.00000 -0.00314 -0.00315 0.00653 D61 -3.12928 -0.00006 0.00000 -0.00524 -0.00524 -3.13452 D62 -3.13300 0.00021 0.00000 0.00117 0.00119 -3.13181 D63 -0.00318 0.00005 0.00000 0.00171 0.00173 -0.00145 D64 0.00497 0.00008 0.00000 -0.00141 -0.00141 0.00356 D65 3.13479 -0.00009 0.00000 -0.00087 -0.00087 3.13392 D66 -0.01524 -0.00002 0.00000 0.00496 0.00497 -0.01027 D67 3.13169 -0.00005 0.00000 0.00242 0.00243 3.13412 D68 3.12366 0.00001 0.00000 0.00709 0.00710 3.13076 D69 -0.01259 -0.00002 0.00000 0.00455 0.00456 -0.00803 D70 0.00615 0.00001 0.00000 -0.00226 -0.00225 0.00390 D71 -3.13287 -0.00003 0.00000 -0.00381 -0.00381 -3.13668 D72 -3.14079 0.00004 0.00000 0.00028 0.00029 -3.14050 D73 0.00337 -0.00000 0.00000 -0.00127 -0.00126 0.00211 D74 0.00850 0.00004 0.00000 -0.00234 -0.00234 0.00616 D75 -3.13178 -0.00001 0.00000 -0.00340 -0.00340 -3.13518 D76 -3.13566 0.00008 0.00000 -0.00079 -0.00079 -3.13645 D77 0.00725 0.00004 0.00000 -0.00185 -0.00185 0.00540 D78 -0.01404 -0.00009 0.00000 0.00415 0.00415 -0.00989 D79 3.13924 0.00007 0.00000 0.00349 0.00350 -3.14044 D80 3.12624 -0.00004 0.00000 0.00521 0.00521 3.13145 D81 -0.00367 0.00011 0.00000 0.00455 0.00456 0.00089 Item Value Threshold Converged? Maximum Force 0.012828 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.621538 0.001800 NO RMS Displacement 0.152197 0.001200 NO Predicted change in Energy=-2.010821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663824 -0.446745 -0.177925 2 7 0 1.262021 -0.647504 1.107859 3 6 0 2.549607 0.534539 2.355790 4 6 0 2.291096 0.151204 3.504210 5 7 0 0.783121 -1.303609 3.205025 6 7 0 0.672977 -1.251075 2.045698 7 6 0 2.451208 0.205785 4.940312 8 6 0 3.725509 0.435564 5.481309 9 6 0 3.905679 0.516397 6.854980 10 6 0 2.818328 0.380968 7.713447 11 6 0 1.550531 0.157385 7.186363 12 6 0 1.366121 0.062139 5.812936 13 1 0 0.382751 -0.128348 5.406463 14 1 0 0.699342 0.049313 7.848179 15 1 0 2.959205 0.447225 8.785691 16 1 0 4.897543 0.688257 7.256183 17 1 0 4.570690 0.546089 4.813521 18 1 0 3.092215 0.936630 1.532271 19 6 0 0.376431 -1.742296 -0.965152 20 6 0 -0.017424 -1.601157 -2.402589 21 6 0 -0.014994 -2.751015 -3.199528 22 6 0 -0.370339 -2.678835 -4.538094 23 6 0 -0.744865 -1.458366 -5.095568 24 6 0 -0.757956 -0.310424 -4.310201 25 6 0 -0.390590 -0.378723 -2.971423 26 1 0 -0.408304 0.525519 -2.376435 27 1 0 -1.054530 0.638711 -4.739878 28 1 0 -1.026914 -1.402674 -6.140264 29 1 0 -0.358741 -3.573468 -5.148939 30 1 0 0.269087 -3.692370 -2.747035 31 8 0 0.475317 -2.825842 -0.439049 32 1 0 -0.266330 0.135463 -0.121503 33 1 0 1.372651 0.149534 -0.756893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432265 0.000000 3 C 3.307386 2.147657 0.000000 4 C 4.069850 2.727532 1.238000 0.000000 5 N 3.491819 2.248983 2.687091 2.116597 0.000000 6 N 2.364642 1.261275 2.608891 2.590745 1.165731 7 C 5.460484 4.102434 2.607205 1.446030 2.841128 8 C 6.494560 5.135063 3.340870 2.459130 4.106561 9 C 7.803783 6.432185 4.699147 3.737366 5.136630 10 C 8.221967 6.863937 5.366590 4.248345 5.225489 11 C 7.442040 6.138347 4.947205 3.755892 4.309812 12 C 6.053313 4.759431 3.684516 2.488720 3.001060 13 H 5.600516 4.418217 3.800170 2.708966 2.527423 14 H 8.041498 6.799565 5.815949 4.627540 4.836972 15 H 9.295933 7.939016 6.443526 5.331795 6.240561 16 H 8.630097 7.266579 5.436018 4.599923 6.108019 17 H 6.415906 5.109196 3.182036 2.658341 4.511576 18 H 3.276519 2.457482 1.065028 2.268751 3.626113 19 C 1.542976 2.506036 4.575514 5.217901 4.212864 20 C 2.597287 3.856123 5.813176 6.579538 5.672278 21 C 3.860121 4.960757 6.945041 7.660355 6.614398 22 C 5.006276 6.218335 8.147238 8.931463 7.948434 23 C 5.214499 6.570205 8.387368 9.260884 8.441477 24 C 4.372155 5.792176 7.489283 8.400883 7.735628 25 C 2.986644 4.409524 6.152885 7.028947 6.354645 26 H 2.632148 4.038103 5.580616 6.481425 5.993154 27 H 4.994233 6.420030 7.959218 8.910436 8.382782 28 H 6.270716 7.638376 9.419513 10.316958 9.519478 29 H 5.960958 7.094763 9.036325 9.786308 8.731828 30 H 4.158152 5.011719 7.007592 7.611810 6.434082 31 O 2.400797 2.785137 4.837971 5.263949 3.961213 32 H 1.098788 2.111924 3.771702 4.436944 3.773335 33 H 1.092331 2.030962 3.349962 4.358962 4.260981 6 7 8 9 10 6 N 0.000000 7 C 3.696395 0.000000 8 C 4.895521 1.403325 0.000000 9 C 6.058343 2.424442 1.387793 0.000000 10 C 6.276103 2.802810 2.410062 1.391991 0.000000 11 C 5.401879 2.420394 2.777612 2.405292 1.391085 12 C 4.049329 1.399829 2.411666 2.782366 2.412985 13 H 3.555206 2.146499 3.390816 3.863279 3.393171 14 H 5.946469 3.398412 3.861211 3.388983 2.149011 15 H 7.317006 3.886296 3.392094 2.151336 1.083488 16 H 6.982631 3.403027 2.141891 1.083648 2.150965 17 H 5.107133 2.150369 1.082814 2.147249 3.392286 18 H 3.301875 3.543977 4.030761 5.400885 6.212142 19 C 3.065038 6.555473 7.583948 8.871965 9.262246 20 C 4.515138 7.954708 8.961787 10.275085 10.691328 21 C 5.498683 9.004544 9.975098 11.275673 11.701711 22 C 6.817135 10.301570 11.263387 12.581573 13.024218 23 C 7.283607 10.663169 11.637936 12.974701 13.422010 24 C 6.582541 9.804958 10.794981 12.128248 12.563277 25 C 5.202276 8.426922 9.436843 10.761848 11.182161 26 H 4.886790 7.862177 8.879226 10.189680 10.594233 27 H 7.252559 10.304548 11.285509 12.611874 13.044185 28 H 8.361973 11.724489 12.689586 14.031739 14.487669 29 H 7.630253 11.134252 12.072929 13.379326 13.826507 30 H 5.393823 8.891151 9.833226 11.096721 11.511402 31 O 2.948377 6.483242 7.500077 8.725870 9.068435 32 H 2.738895 5.745601 6.885952 8.137695 8.423884 33 H 3.210259 5.798672 6.673299 8.030656 8.595941 11 12 13 14 15 11 C 0.000000 12 C 1.389021 0.000000 13 H 2.147882 1.080982 0.000000 14 H 1.083606 2.141722 2.468556 0.000000 15 H 2.150865 3.394625 4.288191 2.478758 0.000000 16 H 3.389571 3.865996 4.946883 4.287610 2.480856 17 H 3.860419 3.391504 4.283139 4.944013 4.287750 18 H 5.912087 4.697684 4.846106 6.812039 7.271129 19 C 8.451893 7.083640 6.572850 8.999386 10.322000 20 C 9.874156 8.495623 7.956797 10.407500 11.757288 21 C 10.898458 9.541793 9.005535 11.419454 12.756178 22 C 12.214613 10.847675 10.293996 12.728188 14.084792 23 C 12.598624 11.214440 10.645804 13.111042 14.492784 24 C 11.735371 10.350285 9.785087 12.250687 13.634284 25 C 10.355480 8.969133 8.417228 10.882782 12.252879 26 H 9.768299 8.392205 7.850275 10.295455 11.659302 27 H 12.216924 10.842226 10.276303 12.723311 14.109846 28 H 13.662942 12.278082 11.702050 14.169149 15.559416 29 H 13.027827 11.677136 11.128126 13.534000 14.877791 30 H 10.730102 9.411319 8.899141 11.244726 12.544989 31 O 8.258489 6.944155 6.438560 8.774671 10.098441 32 H 7.530363 6.155310 5.572191 8.028435 9.478364 33 H 7.945251 6.570414 6.248526 8.631955 9.678155 16 17 18 19 20 16 H 0.000000 17 H 2.468531 0.000000 18 H 6.007002 3.620085 0.000000 19 C 9.692183 7.498105 4.559523 0.000000 20 C 11.076561 8.816672 5.620796 1.497086 0.000000 21 C 12.053361 9.803486 6.755989 2.482571 1.399032 22 C 13.348890 11.057423 7.868304 3.768379 2.417917 23 C 13.748110 11.422040 8.024179 4.289319 2.793151 24 C 12.913686 10.600489 7.107280 3.811357 2.419372 25 C 11.563163 9.277657 5.843231 2.544165 1.398988 26 H 10.998447 8.745643 5.263139 2.783974 2.162457 27 H 13.391606 11.086889 7.524899 4.686726 3.399340 28 H 14.796486 12.454567 9.017059 5.372755 3.876684 29 H 14.130743 11.854140 8.768617 4.625769 3.398374 30 H 11.860728 9.676276 6.907253 2.643750 2.138669 31 O 9.545762 7.465352 4.989034 1.208567 2.366039 32 H 9.022273 6.922415 3.828402 2.156587 2.877700 33 H 8.770660 6.435388 2.969292 2.148220 2.775886 21 22 23 24 25 21 C 0.000000 22 C 1.386809 0.000000 23 C 2.408033 1.393051 0.000000 24 C 2.782457 2.410717 1.390951 0.000000 25 C 2.412648 2.783053 2.408969 1.389946 0.000000 26 H 3.401154 3.865501 3.382714 2.135534 1.082579 27 H 3.865689 3.393368 2.149451 1.083252 2.145559 28 H 3.389681 2.150960 1.083533 2.148134 3.390419 29 H 2.143548 1.083344 2.150720 3.392685 3.866392 30 H 1.082406 2.154997 3.396245 3.864695 3.386116 31 O 2.804683 4.187949 5.004199 4.778505 3.626445 32 H 4.227193 5.238069 5.245056 4.240955 2.898598 33 H 4.037971 5.033405 5.088548 4.168578 2.879621 26 27 28 29 30 26 H 0.000000 27 H 2.452811 0.000000 28 H 4.273993 2.475701 0.000000 29 H 4.948831 4.288811 2.478210 0.000000 30 H 4.287982 4.947893 4.293755 2.485448 0.000000 31 O 3.970626 5.730680 6.065143 4.841246 2.473904 32 H 2.292819 4.712102 6.258581 6.248186 4.672515 33 H 2.436408 4.689848 6.094911 6.012365 4.465282 31 32 33 31 O 0.000000 32 H 3.069235 0.000000 33 H 3.123955 1.757889 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440653 -0.502342 0.276553 2 7 0 0.096763 -0.191836 -0.109362 3 6 0 -1.659444 -1.370834 -0.481025 4 6 0 -2.596972 -0.604151 -0.224350 5 7 0 -1.621336 1.172541 0.385144 6 7 0 -0.508396 0.836391 0.299718 7 6 0 -4.004132 -0.301576 -0.085245 8 6 0 -4.917844 -0.846759 -1.000246 9 6 0 -6.276733 -0.592949 -0.877903 10 6 0 -6.750577 0.198993 0.164180 11 6 0 -5.852940 0.740213 1.078754 12 6 0 -4.490450 0.500729 0.953660 13 1 0 -3.793311 0.936114 1.655770 14 1 0 -6.213895 1.359016 1.891771 15 1 0 -7.811928 0.394253 0.260892 16 1 0 -6.967939 -1.016910 -1.596781 17 1 0 -4.550004 -1.467065 -1.807960 18 1 0 -1.111989 -2.171932 -0.920138 19 6 0 2.499231 0.515857 -0.196163 20 6 0 3.938548 0.133630 -0.042752 21 6 0 4.897253 0.908019 -0.704943 22 6 0 6.245107 0.599367 -0.598808 23 6 0 6.654223 -0.480288 0.180654 24 6 0 5.709792 -1.252149 0.849254 25 6 0 4.357611 -0.951543 0.734393 26 1 0 3.638044 -1.563441 1.263336 27 1 0 6.025833 -2.088581 1.460756 28 1 0 7.707626 -0.718768 0.267324 29 1 0 6.979590 1.200709 -1.120876 30 1 0 4.561877 1.749119 -1.297965 31 8 0 2.173169 1.575030 -0.678316 32 1 0 1.546308 -0.629757 1.362802 33 1 0 1.675278 -1.467973 -0.176982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6393810 0.0999068 0.0981859 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1284.0826001859 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.51D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 5.30D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999953 0.009586 0.001099 0.000899 Ang= 1.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.081019518 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0041 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 -0.004492891 -0.001869113 -0.004299201 2 7 0.006808427 0.000064247 0.009825809 3 6 0.001200260 -0.007475626 -0.002901186 4 6 -0.003007071 0.002104404 -0.000154846 5 7 0.000458975 0.001205402 -0.003071937 6 7 -0.001582091 0.001982812 -0.001795598 7 6 0.000995957 -0.000296557 0.000143623 8 6 -0.000018892 -0.000132158 -0.000206949 9 6 -0.000007139 0.000075291 0.000095778 10 6 0.000036065 -0.000004454 -0.000023105 11 6 0.000014165 0.000088333 -0.000016206 12 6 -0.000036611 -0.000081722 0.000019093 13 1 0.000088561 -0.000024751 0.000048820 14 1 -0.000001170 0.000002669 -0.000004435 15 1 0.000008953 -0.000007102 0.000003446 16 1 0.000000594 0.000005683 0.000001742 17 1 0.000036223 -0.000094057 -0.000066369 18 1 -0.001404362 0.003516597 0.001190747 19 6 0.000926146 0.000589385 -0.000345267 20 6 -0.000590295 0.000087992 0.000192315 21 6 -0.000551597 -0.000216222 -0.000152162 22 6 0.000041757 -0.000093844 0.000175397 23 6 -0.000060779 0.000126901 0.000050495 24 6 0.000039407 0.000118078 -0.000069620 25 6 0.000606733 -0.000134681 -0.000186199 26 1 -0.000084847 -0.000004524 -0.000082002 27 1 0.000018485 -0.000001389 -0.000012916 28 1 -0.000004029 0.000010150 -0.000004309 29 1 0.000018059 0.000005674 -0.000005816 30 1 0.000029184 0.000078672 0.000055498 31 8 0.000515393 0.000167507 0.000387153 32 1 -0.000091087 -0.000034470 0.000469043 33 1 0.000089519 0.000240875 0.000739163 ------------------------------------------------------------------- Cartesian Forces: Max 0.009825809 RMS 0.001757951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004143873 RMS 0.000750201 Search for a saddle point. Step number 19 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07638 -0.00038 0.00063 0.00240 0.00304 Eigenvalues --- 0.00435 0.00595 0.01203 0.01455 0.01578 Eigenvalues --- 0.01686 0.01700 0.01751 0.01776 0.01895 Eigenvalues --- 0.02168 0.02180 0.02285 0.02343 0.02424 Eigenvalues --- 0.02459 0.02500 0.02626 0.02697 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03189 0.03391 Eigenvalues --- 0.04545 0.04973 0.05310 0.09535 0.10508 Eigenvalues --- 0.10771 0.10934 0.10982 0.11396 0.11533 Eigenvalues --- 0.11869 0.12135 0.12392 0.12433 0.12739 Eigenvalues --- 0.12798 0.14200 0.17495 0.18171 0.18613 Eigenvalues --- 0.19189 0.19299 0.19408 0.19596 0.19668 Eigenvalues --- 0.20261 0.21208 0.23130 0.23581 0.26754 Eigenvalues --- 0.28455 0.29563 0.31610 0.31919 0.32054 Eigenvalues --- 0.33287 0.34269 0.35336 0.35488 0.35566 Eigenvalues --- 0.35588 0.35671 0.35750 0.35812 0.36245 Eigenvalues --- 0.36437 0.36921 0.38131 0.40924 0.41214 Eigenvalues --- 0.41687 0.41847 0.44891 0.45511 0.45530 Eigenvalues --- 0.45873 0.45970 0.50445 0.50462 0.68972 Eigenvalues --- 0.80447 0.82256 0.83124 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 R6 1 -0.72829 -0.55022 -0.23384 0.11583 0.11167 A12 A14 A9 A16 R7 1 -0.10843 -0.10698 0.10612 0.08392 0.06767 RFO step: Lambda0=1.250637361D-04 Lambda=-2.64783608D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15145869 RMS(Int)= 0.03049605 Iteration 2 RMS(Cart)= 0.09235860 RMS(Int)= 0.00307880 Iteration 3 RMS(Cart)= 0.00464080 RMS(Int)= 0.00142951 Iteration 4 RMS(Cart)= 0.00001398 RMS(Int)= 0.00142948 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00142948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70659 0.00414 0.00000 0.03315 0.03315 2.73974 R2 2.91580 -0.00078 0.00000 -0.01063 -0.01063 2.90517 R3 2.07641 0.00008 0.00000 -0.00632 -0.00632 2.07009 R4 2.06421 -0.00020 0.00000 -0.00260 -0.00260 2.06160 R5 4.05848 -0.00316 0.00000 0.02131 0.02234 4.08082 R6 2.38346 -0.00388 0.00000 -0.02290 -0.02357 2.35990 R7 2.33948 -0.00085 0.00000 -0.01708 -0.01618 2.32330 R8 2.01261 -0.00031 0.00000 -0.00202 -0.00202 2.01059 R9 3.99979 -0.00073 0.00000 0.20860 0.20805 4.20784 R10 2.73260 0.00010 0.00000 0.00028 0.00028 2.73288 R11 2.20291 -0.00276 0.00000 -0.01506 -0.01613 2.18678 R12 2.65190 -0.00009 0.00000 0.00081 0.00081 2.65271 R13 2.64529 -0.00003 0.00000 -0.00005 -0.00005 2.64525 R14 2.62255 0.00005 0.00000 0.00023 0.00023 2.62277 R15 2.04622 0.00006 0.00000 -0.00029 -0.00029 2.04593 R16 2.63048 -0.00004 0.00000 -0.00012 -0.00013 2.63036 R17 2.04780 0.00000 0.00000 0.00002 0.00002 2.04782 R18 2.62877 0.00004 0.00000 -0.00003 -0.00004 2.62873 R19 2.04749 0.00000 0.00000 0.00004 0.00004 2.04753 R20 2.62487 0.00002 0.00000 -0.00004 -0.00004 2.62483 R21 2.04772 -0.00000 0.00000 -0.00003 -0.00003 2.04769 R22 2.04276 -0.00009 0.00000 -0.00020 -0.00020 2.04256 R23 2.82908 0.00018 0.00000 0.00054 0.00054 2.82963 R24 2.28386 0.00006 0.00000 0.00201 0.00201 2.28587 R25 2.64379 0.00009 0.00000 0.00194 0.00194 2.64573 R26 2.64370 -0.00003 0.00000 0.00054 0.00054 2.64425 R27 2.62069 -0.00012 0.00000 -0.00215 -0.00215 2.61854 R28 2.04545 -0.00004 0.00000 -0.00046 -0.00046 2.04499 R29 2.63249 0.00012 0.00000 0.00156 0.00155 2.63404 R30 2.04722 -0.00000 0.00000 0.00001 0.00001 2.04723 R31 2.62852 -0.00008 0.00000 -0.00076 -0.00076 2.62776 R32 2.04758 0.00001 0.00000 0.00016 0.00016 2.04774 R33 2.62662 -0.00001 0.00000 0.00026 0.00027 2.62688 R34 2.04705 -0.00000 0.00000 -0.00007 -0.00007 2.04698 R35 2.04578 -0.00005 0.00000 -0.00058 -0.00058 2.04520 A1 2.00217 -0.00024 0.00000 -0.02560 -0.02564 1.97653 A2 1.96247 -0.00035 0.00000 -0.00696 -0.00681 1.95565 A3 1.85596 -0.00036 0.00000 -0.01270 -0.01272 1.84324 A4 1.88959 0.00038 0.00000 0.02351 0.02334 1.91294 A5 1.88471 0.00053 0.00000 0.01063 0.01026 1.89498 A6 1.86220 0.00007 0.00000 0.01376 0.01348 1.87568 A7 2.33906 0.00206 0.00000 0.05449 0.05089 2.38996 A8 2.14069 -0.00414 0.00000 -0.09545 -0.09430 2.04638 A9 1.68234 0.00192 0.00000 0.00764 0.00933 1.69167 A10 1.81668 -0.00108 0.00000 0.02044 0.01709 1.83376 A11 1.63478 0.00082 0.00000 -0.01594 -0.02539 1.60939 A12 2.79511 0.00037 0.00000 0.04845 0.04128 2.83640 A13 1.80336 -0.00025 0.00000 -0.02689 -0.02500 1.77836 A14 2.66045 -0.00093 0.00000 0.02284 0.02071 2.68115 A15 1.81853 0.00117 0.00000 0.00692 0.00480 1.82333 A16 1.74865 0.00031 0.00000 -0.05535 -0.05567 1.69298 A17 2.37017 -0.00094 0.00000 0.05290 0.05278 2.42294 A18 2.08241 -0.00056 0.00000 -0.00322 -0.00322 2.07919 A19 2.12869 0.00049 0.00000 0.00372 0.00371 2.13240 A20 2.07187 0.00007 0.00000 -0.00059 -0.00060 2.07128 A21 2.10483 0.00001 0.00000 -0.00018 -0.00018 2.10466 A22 2.08030 -0.00005 0.00000 0.00040 0.00040 2.08070 A23 2.09805 0.00004 0.00000 -0.00022 -0.00022 2.09783 A24 2.09828 -0.00004 0.00000 0.00030 0.00030 2.09858 A25 2.08809 0.00002 0.00000 -0.00039 -0.00039 2.08770 A26 2.09680 0.00002 0.00000 0.00009 0.00009 2.09689 A27 2.08734 0.00001 0.00000 0.00006 0.00006 2.08740 A28 2.09764 -0.00001 0.00000 -0.00016 -0.00016 2.09747 A29 2.09821 0.00000 0.00000 0.00011 0.00011 2.09831 A30 2.10211 0.00003 0.00000 -0.00039 -0.00039 2.10172 A31 2.09499 -0.00001 0.00000 0.00009 0.00009 2.09508 A32 2.08607 -0.00002 0.00000 0.00030 0.00030 2.08637 A33 2.10184 -0.00007 0.00000 0.00081 0.00081 2.10265 A34 2.08156 0.00005 0.00000 -0.00117 -0.00118 2.08038 A35 2.09978 0.00002 0.00000 0.00034 0.00034 2.10012 A36 2.04847 0.00066 0.00000 0.01017 0.01010 2.05857 A37 2.11233 -0.00094 0.00000 -0.01316 -0.01323 2.09910 A38 2.12236 0.00029 0.00000 0.00314 0.00307 2.12543 A39 2.05895 -0.00008 0.00000 -0.00123 -0.00123 2.05772 A40 2.14475 0.00018 0.00000 0.00438 0.00438 2.14913 A41 2.07947 -0.00010 0.00000 -0.00312 -0.00313 2.07634 A42 2.10203 0.00003 0.00000 0.00179 0.00178 2.10381 A43 2.06817 -0.00011 0.00000 -0.00631 -0.00630 2.06186 A44 2.11299 0.00008 0.00000 0.00452 0.00452 2.11751 A45 2.09526 0.00001 0.00000 -0.00012 -0.00014 2.09512 A46 2.09268 -0.00000 0.00000 0.00073 0.00073 2.09341 A47 2.09524 -0.00000 0.00000 -0.00060 -0.00060 2.09464 A48 2.09396 0.00001 0.00000 0.00017 0.00015 2.09411 A49 2.09538 0.00000 0.00000 -0.00007 -0.00006 2.09532 A50 2.09384 -0.00002 0.00000 -0.00010 -0.00009 2.09375 A51 2.09532 -0.00007 0.00000 -0.00109 -0.00111 2.09421 A52 2.09639 0.00002 0.00000 0.00046 0.00046 2.09686 A53 2.09147 0.00004 0.00000 0.00064 0.00064 2.09212 A54 2.10026 0.00012 0.00000 0.00253 0.00251 2.10277 A55 2.10685 0.00003 0.00000 0.00307 0.00307 2.10992 A56 2.07602 -0.00015 0.00000 -0.00552 -0.00553 2.07049 D1 2.66255 -0.00010 0.00000 -0.01137 -0.01217 2.65039 D2 -1.11739 -0.00021 0.00000 -0.09798 -0.09707 -1.21447 D3 -1.45134 -0.00006 0.00000 -0.00585 -0.00663 -1.45797 D4 1.05190 -0.00017 0.00000 -0.09246 -0.09154 0.96036 D5 0.58062 -0.00037 0.00000 -0.00067 -0.00165 0.57897 D6 3.08386 -0.00048 0.00000 -0.08728 -0.08656 2.99730 D7 -2.95584 -0.00028 0.00000 -0.11926 -0.11926 -3.07510 D8 0.17774 0.00002 0.00000 -0.09782 -0.09790 0.07984 D9 1.11997 0.00005 0.00000 -0.10996 -0.10970 1.01027 D10 -2.02963 0.00035 0.00000 -0.08852 -0.08834 -2.11797 D11 -0.89005 -0.00051 0.00000 -0.14366 -0.14379 -1.03384 D12 2.24353 -0.00021 0.00000 -0.12222 -0.12243 2.12110 D13 2.66517 -0.00094 0.00000 -0.08791 -0.08627 2.57890 D14 -0.63273 -0.00060 0.00000 0.03005 0.02258 -0.61015 D15 0.05278 0.00083 0.00000 0.01663 0.01895 0.07173 D16 3.03806 0.00117 0.00000 0.13459 0.12780 -3.11733 D17 -2.79347 -0.00111 0.00000 0.01045 0.00564 -2.78783 D18 -0.09768 -0.00033 0.00000 -0.02058 -0.02121 -0.11889 D19 -0.01725 -0.00069 0.00000 -0.01144 -0.01360 -0.03086 D20 -3.09849 -0.00054 0.00000 -0.11262 -0.11269 3.07201 D21 -2.68368 -0.00128 0.00000 -0.32695 -0.33033 -3.01401 D22 0.51827 -0.00113 0.00000 -0.42813 -0.42942 0.08886 D23 -0.01967 0.00068 0.00000 0.00814 0.01090 -0.00877 D24 3.09312 0.00055 0.00000 0.05758 0.05747 -3.13259 D25 -0.66840 -0.00018 0.00000 0.18128 0.18061 -0.48778 D26 2.45083 -0.00017 0.00000 0.17620 0.17553 2.62636 D27 2.53378 -0.00000 0.00000 0.08022 0.08089 2.61467 D28 -0.63018 0.00001 0.00000 0.07514 0.07581 -0.55438 D29 0.09005 -0.00010 0.00000 0.01243 0.01164 0.10169 D30 3.12182 -0.00006 0.00000 -0.00327 -0.00326 3.11856 D31 -0.02354 -0.00005 0.00000 -0.00345 -0.00344 -0.02698 D32 0.00187 -0.00007 0.00000 0.00159 0.00159 0.00345 D33 3.13969 -0.00007 0.00000 0.00141 0.00141 3.14110 D34 -3.10991 0.00007 0.00000 0.00398 0.00399 -3.10592 D35 0.03646 0.00004 0.00000 0.00849 0.00850 0.04496 D36 0.00944 0.00007 0.00000 -0.00110 -0.00110 0.00834 D37 -3.12737 0.00004 0.00000 0.00341 0.00340 -3.12397 D38 -0.00938 0.00003 0.00000 -0.00156 -0.00156 -0.01094 D39 3.13505 0.00002 0.00000 -0.00147 -0.00147 3.13358 D40 3.13602 0.00003 0.00000 -0.00139 -0.00138 3.13464 D41 -0.00273 0.00002 0.00000 -0.00130 -0.00130 -0.00403 D42 0.00557 0.00001 0.00000 0.00102 0.00102 0.00659 D43 -3.13830 -0.00001 0.00000 0.00084 0.00084 -3.13746 D44 -3.13888 0.00002 0.00000 0.00094 0.00094 -3.13794 D45 0.00044 0.00000 0.00000 0.00076 0.00076 0.00120 D46 0.00576 -0.00001 0.00000 -0.00055 -0.00055 0.00521 D47 3.13989 -0.00002 0.00000 0.00004 0.00004 3.13993 D48 -3.13356 0.00001 0.00000 -0.00037 -0.00037 -3.13393 D49 0.00057 0.00000 0.00000 0.00022 0.00022 0.00079 D50 -0.01334 -0.00004 0.00000 0.00060 0.00060 -0.01274 D51 3.12343 -0.00000 0.00000 -0.00397 -0.00396 3.11946 D52 3.13567 -0.00003 0.00000 0.00001 0.00001 3.13569 D53 -0.01075 0.00001 0.00000 -0.00455 -0.00455 -0.01530 D54 2.91791 0.00073 0.00000 0.36162 0.36167 -3.00360 D55 -0.22984 0.00077 0.00000 0.36777 0.36784 0.13800 D56 -0.21562 0.00043 0.00000 0.34012 0.34005 0.12443 D57 2.91981 0.00047 0.00000 0.34628 0.34622 -3.01715 D58 -3.14098 0.00003 0.00000 -0.00201 -0.00202 3.14018 D59 0.00115 0.00001 0.00000 -0.00517 -0.00517 -0.00402 D60 0.00653 -0.00001 0.00000 -0.00796 -0.00795 -0.00142 D61 -3.13452 -0.00003 0.00000 -0.01112 -0.01110 3.13756 D62 -3.13181 -0.00005 0.00000 -0.01047 -0.01048 3.14089 D63 -0.00145 -0.00005 0.00000 -0.00256 -0.00255 -0.00401 D64 0.00356 -0.00001 0.00000 -0.00423 -0.00424 -0.00069 D65 3.13392 -0.00001 0.00000 0.00367 0.00368 3.13760 D66 -0.01027 0.00001 0.00000 0.01198 0.01198 0.00171 D67 3.13412 -0.00001 0.00000 0.00668 0.00668 3.14080 D68 3.13076 0.00003 0.00000 0.01522 0.01523 -3.13719 D69 -0.00803 0.00001 0.00000 0.00992 0.00993 0.00190 D70 0.00390 0.00001 0.00000 -0.00379 -0.00378 0.00012 D71 -3.13668 -0.00001 0.00000 -0.00619 -0.00618 3.14033 D72 -3.14050 0.00003 0.00000 0.00152 0.00153 -3.13897 D73 0.00211 0.00001 0.00000 -0.00088 -0.00087 0.00124 D74 0.00616 -0.00003 0.00000 -0.00839 -0.00838 -0.00222 D75 -3.13518 -0.00001 0.00000 -0.00788 -0.00788 3.14013 D76 -3.13645 -0.00001 0.00000 -0.00599 -0.00598 3.14076 D77 0.00540 0.00001 0.00000 -0.00548 -0.00548 -0.00007 D78 -0.00989 0.00003 0.00000 0.01239 0.01239 0.00250 D79 -3.14044 0.00003 0.00000 0.00458 0.00459 -3.13586 D80 3.13145 0.00001 0.00000 0.01189 0.01189 -3.13985 D81 0.00089 0.00002 0.00000 0.00408 0.00409 0.00498 Item Value Threshold Converged? Maximum Force 0.004144 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 1.066239 0.001800 NO RMS Displacement 0.220906 0.001200 NO Predicted change in Energy=-2.777860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790085 -0.350468 -0.250080 2 7 0 1.423637 -0.532178 1.041251 3 6 0 2.616212 0.655182 2.394500 4 6 0 2.314950 0.258113 3.518376 5 7 0 0.764223 -1.273704 3.063472 6 7 0 0.778005 -1.150987 1.912885 7 6 0 2.439011 0.229975 4.958945 8 6 0 3.675415 0.544391 5.544579 9 6 0 3.821223 0.553397 6.924782 10 6 0 2.735885 0.262409 7.746257 11 6 0 1.505232 -0.045441 7.175480 12 6 0 1.356776 -0.069720 5.794650 13 1 0 0.405177 -0.329062 5.352500 14 1 0 0.655946 -0.274603 7.808224 15 1 0 2.849919 0.273490 8.823690 16 1 0 4.784779 0.791069 7.359970 17 1 0 4.518463 0.777131 4.906415 18 1 0 3.103078 1.155741 1.591748 19 6 0 0.654419 -1.657123 -1.048639 20 6 0 0.093447 -1.577465 -2.434674 21 6 0 -0.187721 -2.778145 -3.097602 22 6 0 -0.709698 -2.768242 -4.381163 23 6 0 -0.957462 -1.556733 -5.024391 24 6 0 -0.680548 -0.357235 -4.377746 25 6 0 -0.159244 -0.366770 -3.089146 26 1 0 0.043004 0.579574 -2.604541 27 1 0 -0.870836 0.585708 -4.875743 28 1 0 -1.364551 -1.548787 -6.028601 29 1 0 -0.922970 -3.703062 -4.885418 30 1 0 0.016405 -3.706547 -2.580418 31 8 0 0.981868 -2.711095 -0.553538 32 1 0 -0.190228 0.130603 -0.163154 33 1 0 1.440362 0.328854 -0.803109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.449808 0.000000 3 C 3.367472 2.159477 0.000000 4 C 4.110576 2.748662 1.229439 0.000000 5 N 3.439863 2.252568 2.756445 2.226692 0.000000 6 N 2.306381 1.248803 2.621679 2.631608 1.157195 7 C 5.494526 4.118275 2.605491 1.446176 2.942582 8 C 6.534828 5.148735 3.325235 2.457300 4.235140 9 C 7.841136 6.445373 4.688909 3.736262 5.252929 10 C 8.252464 6.878261 5.367486 4.248787 5.308067 11 C 7.466151 6.154050 4.958117 3.757951 4.355035 12 C 6.077723 4.776310 3.697660 2.491385 3.043030 13 H 5.615826 4.434567 3.821934 2.712198 2.502182 14 H 8.059777 6.815249 5.832286 4.630214 4.850011 15 H 9.325531 7.952970 6.444749 5.332240 6.318548 16 H 8.670267 7.278356 5.420059 4.598037 6.236029 17 H 6.462331 5.121692 3.153275 2.655466 4.657970 18 H 3.318272 2.443898 1.063959 2.266887 3.679459 19 C 1.537352 2.494962 4.588092 5.223324 4.131406 20 C 2.600630 3.865758 5.888121 6.613865 5.547235 21 C 3.867571 4.977042 7.057829 7.697622 6.413140 22 C 5.016058 6.241288 8.288011 8.983876 7.734900 23 C 5.225232 6.596314 8.526644 9.326372 8.273925 24 C 4.381831 5.815818 7.599798 8.467609 7.635378 25 C 2.993625 4.426404 6.230402 7.083181 6.287291 26 H 2.639431 4.053880 5.622947 6.538745 6.006760 27 H 5.003184 6.443997 8.063545 8.984308 8.316367 28 H 6.282494 7.667483 9.573535 10.389821 9.342009 29 H 5.971667 7.119444 9.193329 9.838637 8.481347 30 H 4.158404 5.017311 7.108690 7.628704 6.191239 31 O 2.387767 2.736091 4.763804 5.212848 3.898233 32 H 1.095444 2.120008 3.833129 4.454867 3.646117 33 H 1.090954 2.035515 3.422545 4.409664 4.239788 6 7 8 9 10 6 N 0.000000 7 C 3.734231 0.000000 8 C 4.945553 1.403752 0.000000 9 C 6.106162 2.424794 1.387912 0.000000 10 C 6.313416 2.803265 2.410315 1.391924 0.000000 11 C 5.426416 2.420913 2.778027 2.405259 1.391067 12 C 4.070898 1.399805 2.411588 2.781901 2.412680 13 H 3.556053 2.145668 3.390321 3.862665 3.392951 14 H 5.961373 3.398869 3.861610 3.388957 2.149039 15 H 7.353991 3.886771 3.392255 2.151192 1.083507 16 H 7.035378 3.403288 2.141770 1.083659 2.150969 17 H 5.164289 2.150873 1.082659 2.147093 3.392230 18 H 3.290909 3.554722 4.040569 5.414777 6.229836 19 C 3.007003 6.544996 7.579156 8.859486 9.239443 20 C 4.421738 7.964554 9.000069 10.297393 10.677966 21 C 5.355861 8.992022 10.032465 11.296857 11.635365 22 C 6.666620 10.302490 11.345622 12.624854 12.966542 23 C 7.162561 10.695577 11.729510 13.041136 13.417882 24 C 6.506109 9.861556 10.873817 12.200096 12.611401 25 C 5.149150 8.478138 9.490840 10.815248 11.233148 26 H 4.893077 7.941625 8.922097 10.251031 10.700058 27 H 7.198629 10.382810 11.368959 12.699168 13.131179 28 H 8.235046 11.762536 12.795357 14.110335 14.485880 29 H 7.458105 11.121294 12.164327 13.420344 13.735771 30 H 5.225007 8.843485 9.872913 11.089301 11.392472 31 O 2.925533 6.415656 7.418924 8.639683 8.989155 32 H 2.624859 5.758357 6.905986 8.155326 8.434352 33 H 3.163110 5.848790 6.733132 8.089451 8.647223 11 12 13 14 15 11 C 0.000000 12 C 1.388999 0.000000 13 H 2.147980 1.080877 0.000000 14 H 1.083590 2.141873 2.469096 0.000000 15 H 2.150929 3.394459 4.288239 2.478930 0.000000 16 H 3.389575 3.865539 4.946266 4.287639 2.480735 17 H 3.860678 3.391516 4.282730 4.944257 4.287509 18 H 5.930768 4.713355 4.860717 6.832197 7.289955 19 C 8.423629 7.060011 6.542205 8.964117 10.296133 20 C 9.833376 8.461150 7.892766 10.340735 11.737756 21 C 10.764291 9.423013 8.817809 11.221254 12.675051 22 C 12.077895 10.728444 10.096373 12.516565 14.010394 23 C 12.537373 11.163268 10.537733 12.997037 14.478094 24 C 11.762307 10.378391 9.790673 12.259320 13.679909 25 C 10.403667 9.017117 8.460578 10.928207 12.303685 26 H 9.908459 8.526077 8.016938 10.465706 11.771870 27 H 12.299432 10.920125 10.348042 12.804461 14.199153 28 H 13.595714 12.222214 11.582276 14.041499 15.545835 29 H 12.835093 11.509225 10.861068 13.242955 14.764392 30 H 10.526055 9.228481 8.630744 10.959523 12.406578 31 O 8.192517 6.885994 6.394368 8.715606 10.016475 32 H 7.533998 6.158635 5.566708 8.026399 9.488217 33 H 7.987627 6.610316 6.276622 8.668017 9.729603 16 17 18 19 20 16 H 0.000000 17 H 2.468005 0.000000 18 H 6.019426 3.624041 0.000000 19 C 9.682882 7.504605 4.569439 0.000000 20 C 11.115466 8.889121 5.721919 1.497373 0.000000 21 C 12.117171 9.942456 6.949447 2.482768 1.400058 22 C 13.442923 11.232206 8.100035 3.768438 2.419053 23 C 13.851278 11.578151 8.223065 4.291252 2.794902 24 C 12.998553 10.701035 7.227709 3.815076 2.421479 25 C 11.617572 9.333726 5.905214 2.547691 1.399274 26 H 11.037239 8.745469 5.225406 2.792396 2.164305 27 H 13.481129 11.170130 7.612186 4.690781 3.401174 28 H 14.917875 12.633064 9.238176 5.374756 3.878517 29 H 14.238157 12.064879 9.042715 4.625462 3.399620 30 H 11.907025 9.819601 7.111706 2.636958 2.135454 31 O 9.452560 7.381485 4.904509 1.209630 2.369193 32 H 9.043467 6.949122 3.869942 2.166443 2.856181 33 H 8.833721 6.501871 3.030463 2.149906 2.847847 21 22 23 24 25 21 C 0.000000 22 C 1.385673 0.000000 23 C 2.407668 1.393874 0.000000 24 C 2.782527 2.411186 1.390549 0.000000 25 C 2.411557 2.781973 2.407973 1.390086 0.000000 26 H 3.401561 3.864042 3.379410 2.131993 1.082273 27 H 3.865739 3.394048 2.149338 1.083214 2.146045 28 H 3.389249 2.151733 1.083615 2.147785 3.389738 29 H 2.142977 1.083349 2.151100 3.392796 3.865322 30 H 1.082163 2.156461 3.397517 3.864456 3.382863 31 O 2.800838 4.185137 5.008201 4.788408 3.636936 32 H 4.131804 5.144391 5.202632 4.270970 2.968126 33 H 4.191514 5.197811 5.208092 4.212720 2.875517 26 27 28 29 30 26 H 0.000000 27 H 2.448162 0.000000 28 H 4.270283 2.475663 0.000000 29 H 4.947371 4.289098 2.478460 0.000000 30 H 4.286271 4.947643 4.295687 2.489068 0.000000 31 O 3.989559 5.743072 6.069016 4.835037 2.455867 32 H 2.493260 4.783183 6.213119 6.126473 4.539778 33 H 2.293606 4.689772 6.220839 6.205396 4.633675 31 32 33 31 O 0.000000 32 H 3.098622 0.000000 33 H 3.084444 1.762858 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453781 -0.617400 0.247081 2 7 0 0.090807 -0.353706 -0.170903 3 6 0 -1.737202 -1.481552 -0.393810 4 6 0 -2.637836 -0.683550 -0.141678 5 7 0 -1.491476 1.155428 0.370351 6 7 0 -0.434319 0.707018 0.227364 7 6 0 -4.024317 -0.289827 -0.023025 8 6 0 -4.984028 -0.914976 -0.834606 9 6 0 -6.326577 -0.580019 -0.726595 10 6 0 -6.738854 0.373397 0.199946 11 6 0 -5.795953 0.994832 1.012241 12 6 0 -4.449296 0.673887 0.898985 13 1 0 -3.715594 1.172391 1.516618 14 1 0 -6.108821 1.739185 1.734889 15 1 0 -7.787686 0.631320 0.286048 16 1 0 -7.053199 -1.067139 -1.366166 17 1 0 -4.664932 -1.661315 -1.551060 18 1 0 -1.210397 -2.353124 -0.701784 19 6 0 2.480748 0.323829 -0.403211 20 6 0 3.930733 0.088638 -0.112774 21 6 0 4.852171 1.041160 -0.564234 22 6 0 6.207222 0.879040 -0.324148 23 6 0 6.663918 -0.240053 0.370073 24 6 0 5.759235 -1.194525 0.821913 25 6 0 4.399565 -1.030953 0.583417 26 1 0 3.714496 -1.784556 0.949585 27 1 0 6.111480 -2.065853 1.360487 28 1 0 7.723657 -0.367608 0.556900 29 1 0 6.911838 1.621729 -0.678514 30 1 0 4.475296 1.899770 -1.104447 31 8 0 2.112347 1.230691 -1.113905 32 1 0 1.563470 -0.584680 1.336528 33 1 0 1.666661 -1.638391 -0.072979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6384707 0.1001111 0.0980316 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1283.5907200050 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.19D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 4.17D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999366 0.035562 -0.001571 0.000600 Ang= 4.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.081557960 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0040 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 0.005438689 0.001220385 -0.000778658 2 7 -0.005198706 -0.000148252 -0.011581588 3 6 0.002202944 0.000574456 -0.001062704 4 6 0.002539587 0.002375080 0.004707224 5 7 -0.002036727 -0.002121077 -0.000870910 6 7 0.001343700 -0.002002347 0.013166145 7 6 -0.001706484 -0.000445722 -0.001270468 8 6 0.000193147 -0.000368408 0.000067192 9 6 -0.000008725 0.000089700 -0.000225236 10 6 -0.000078256 -0.000025225 0.000154608 11 6 0.000065107 0.000113504 0.000032330 12 6 -0.000100730 -0.000296000 0.000280897 13 1 0.000068726 0.000247973 0.000145051 14 1 0.000001925 -0.000057606 0.000022242 15 1 0.000006794 -0.000018570 0.000010774 16 1 -0.000010615 0.000060687 0.000011829 17 1 0.000001579 -0.000095701 -0.000178977 18 1 -0.000528881 0.000878695 0.000633496 19 6 0.000220845 -0.000340806 -0.000827419 20 6 -0.000299424 -0.000237804 -0.000561510 21 6 0.000841863 0.000338152 0.000793943 22 6 -0.000095426 0.000186789 -0.000549313 23 6 0.000165411 -0.000273787 -0.000060918 24 6 0.000064389 -0.000407524 0.000065765 25 6 -0.000573111 0.000251203 0.000848667 26 1 0.000397478 0.000048488 0.000439067 27 1 0.000047109 0.000005421 0.000039134 28 1 -0.000024710 -0.000040592 0.000048819 29 1 -0.000122290 -0.000003614 0.000081884 30 1 -0.000177996 -0.000373112 -0.000255268 31 8 -0.001403054 -0.000482592 -0.001252634 32 1 -0.000715378 0.000216383 -0.000692305 33 1 -0.000518780 0.001131821 -0.001381157 ------------------------------------------------------------------- Cartesian Forces: Max 0.013166145 RMS 0.002113330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010117761 RMS 0.001378380 Search for a saddle point. Step number 20 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07683 0.00062 0.00146 0.00251 0.00318 Eigenvalues --- 0.00453 0.00617 0.01206 0.01455 0.01579 Eigenvalues --- 0.01685 0.01700 0.01751 0.01776 0.01948 Eigenvalues --- 0.02168 0.02175 0.02284 0.02343 0.02400 Eigenvalues --- 0.02456 0.02500 0.02625 0.02697 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03180 0.03394 Eigenvalues --- 0.04555 0.05270 0.05457 0.09496 0.10477 Eigenvalues --- 0.10748 0.10934 0.10972 0.11396 0.11532 Eigenvalues --- 0.11871 0.12128 0.12390 0.12433 0.12739 Eigenvalues --- 0.12797 0.14173 0.17518 0.18321 0.18644 Eigenvalues --- 0.19189 0.19299 0.19410 0.19596 0.19669 Eigenvalues --- 0.20264 0.21198 0.23038 0.23532 0.26757 Eigenvalues --- 0.28454 0.29579 0.31609 0.31918 0.32053 Eigenvalues --- 0.33291 0.34268 0.35336 0.35488 0.35566 Eigenvalues --- 0.35588 0.35671 0.35750 0.35812 0.36246 Eigenvalues --- 0.36437 0.36922 0.38136 0.40924 0.41215 Eigenvalues --- 0.41689 0.41850 0.44988 0.45511 0.45531 Eigenvalues --- 0.45873 0.45970 0.50445 0.50462 0.69014 Eigenvalues --- 0.80426 0.82257 0.83160 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A12 1 -0.72829 -0.55809 -0.23606 0.11697 -0.11309 R6 A14 A9 A16 R7 1 0.11165 -0.10783 0.10509 0.08538 0.06746 RFO step: Lambda0=2.647269759D-04 Lambda=-1.76470388D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08414835 RMS(Int)= 0.00168421 Iteration 2 RMS(Cart)= 0.00396937 RMS(Int)= 0.00042310 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00042308 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73974 0.00234 0.00000 -0.00618 -0.00618 2.73356 R2 2.90517 0.00183 0.00000 0.00568 0.00568 2.91085 R3 2.07009 0.00068 0.00000 0.00381 0.00381 2.07390 R4 2.06160 0.00110 0.00000 0.00190 0.00190 2.06350 R5 4.08082 0.00448 0.00000 -0.02270 -0.02234 4.05848 R6 2.35990 0.01012 0.00000 0.02265 0.02279 2.38269 R7 2.32330 0.00329 0.00000 0.01119 0.01119 2.33450 R8 2.01059 -0.00031 0.00000 0.00049 0.00049 2.01108 R9 4.20784 0.00101 0.00000 -0.04328 -0.04365 4.16419 R10 2.73288 -0.00106 0.00000 -0.00653 -0.00653 2.72634 R11 2.18678 -0.00090 0.00000 0.00072 0.00058 2.18736 R12 2.65271 -0.00004 0.00000 0.00024 0.00024 2.65295 R13 2.64525 0.00033 0.00000 0.00050 0.00050 2.64575 R14 2.62277 -0.00011 0.00000 -0.00047 -0.00047 2.62230 R15 2.04593 0.00009 0.00000 0.00030 0.00030 2.04623 R16 2.63036 0.00009 0.00000 0.00031 0.00031 2.63067 R17 2.04782 0.00001 0.00000 0.00002 0.00002 2.04784 R18 2.62873 -0.00001 0.00000 0.00010 0.00010 2.62884 R19 2.04753 0.00001 0.00000 -0.00003 -0.00003 2.04750 R20 2.62483 0.00012 0.00000 0.00003 0.00003 2.62486 R21 2.04769 0.00002 0.00000 0.00005 0.00005 2.04774 R22 2.04256 -0.00018 0.00000 -0.00016 -0.00016 2.04240 R23 2.82963 -0.00093 0.00000 -0.00090 -0.00090 2.82872 R24 2.28587 -0.00047 0.00000 -0.00091 -0.00091 2.28496 R25 2.64573 -0.00019 0.00000 -0.00113 -0.00113 2.64460 R26 2.64425 -0.00075 0.00000 -0.00085 -0.00085 2.64340 R27 2.61854 0.00032 0.00000 0.00131 0.00131 2.61985 R28 2.04499 0.00016 0.00000 0.00032 0.00032 2.04531 R29 2.63404 -0.00026 0.00000 -0.00089 -0.00089 2.63315 R30 2.04723 -0.00001 0.00000 -0.00003 -0.00003 2.04720 R31 2.62776 0.00018 0.00000 0.00034 0.00034 2.62810 R32 2.04774 -0.00004 0.00000 -0.00012 -0.00012 2.04762 R33 2.62688 0.00001 0.00000 -0.00006 -0.00006 2.62682 R34 2.04698 -0.00002 0.00000 0.00001 0.00001 2.04699 R35 2.04520 0.00031 0.00000 0.00040 0.00040 2.04560 A1 1.97653 0.00371 0.00000 0.01693 0.01684 1.99337 A2 1.95565 -0.00063 0.00000 -0.00231 -0.00224 1.95342 A3 1.84324 -0.00011 0.00000 0.00665 0.00646 1.84970 A4 1.91294 -0.00182 0.00000 -0.01730 -0.01726 1.89567 A5 1.89498 -0.00113 0.00000 0.00775 0.00754 1.90252 A6 1.87568 -0.00016 0.00000 -0.01180 -0.01178 1.86390 A7 2.38996 -0.00278 0.00000 -0.01665 -0.01906 2.37089 A8 2.04638 0.00789 0.00000 0.07256 0.07166 2.11804 A9 1.69167 -0.00506 0.00000 -0.00674 -0.00722 1.68445 A10 1.83376 0.00198 0.00000 0.00800 0.00793 1.84169 A11 1.60939 -0.00046 0.00000 0.02032 0.01921 1.62860 A12 2.83640 -0.00152 0.00000 -0.02240 -0.02359 2.81281 A13 1.77836 -0.00015 0.00000 -0.00275 -0.00267 1.77569 A14 2.68115 0.00141 0.00000 0.01407 0.01400 2.69515 A15 1.82333 -0.00127 0.00000 -0.01165 -0.01174 1.81159 A16 1.69298 -0.00060 0.00000 0.01232 0.01214 1.70512 A17 2.42294 0.00385 0.00000 -0.00950 -0.00897 2.41398 A18 2.07919 -0.00102 0.00000 -0.00333 -0.00333 2.07586 A19 2.13240 0.00115 0.00000 0.00337 0.00337 2.13577 A20 2.07128 -0.00012 0.00000 0.00006 0.00006 2.07134 A21 2.10466 0.00013 0.00000 0.00044 0.00044 2.10509 A22 2.08070 -0.00022 0.00000 -0.00170 -0.00170 2.07900 A23 2.09783 0.00010 0.00000 0.00126 0.00126 2.09908 A24 2.09858 0.00004 0.00000 -0.00023 -0.00023 2.09835 A25 2.08770 -0.00001 0.00000 0.00035 0.00035 2.08806 A26 2.09689 -0.00003 0.00000 -0.00012 -0.00012 2.09678 A27 2.08740 -0.00006 0.00000 -0.00020 -0.00020 2.08720 A28 2.09747 0.00003 0.00000 0.00019 0.00019 2.09766 A29 2.09831 0.00003 0.00000 0.00001 0.00001 2.09832 A30 2.10172 0.00006 0.00000 0.00068 0.00069 2.10240 A31 2.09508 -0.00004 0.00000 -0.00024 -0.00024 2.09484 A32 2.08637 -0.00002 0.00000 -0.00044 -0.00044 2.08592 A33 2.10265 -0.00005 0.00000 -0.00072 -0.00073 2.10192 A34 2.08038 0.00010 0.00000 0.00116 0.00116 2.08154 A35 2.10012 -0.00005 0.00000 -0.00040 -0.00041 2.09971 A36 2.05857 -0.00177 0.00000 -0.00395 -0.00397 2.05460 A37 2.09910 0.00277 0.00000 0.00657 0.00655 2.10565 A38 2.12543 -0.00101 0.00000 -0.00277 -0.00279 2.12264 A39 2.05772 0.00067 0.00000 0.00144 0.00144 2.05916 A40 2.14913 -0.00137 0.00000 -0.00392 -0.00392 2.14521 A41 2.07634 0.00070 0.00000 0.00247 0.00247 2.07881 A42 2.10381 -0.00035 0.00000 -0.00157 -0.00157 2.10224 A43 2.06186 0.00064 0.00000 0.00481 0.00481 2.06667 A44 2.11751 -0.00029 0.00000 -0.00324 -0.00324 2.11427 A45 2.09512 -0.00008 0.00000 0.00015 0.00014 2.09527 A46 2.09341 0.00001 0.00000 -0.00051 -0.00051 2.09290 A47 2.09464 0.00007 0.00000 0.00037 0.00037 2.09501 A48 2.09411 0.00001 0.00000 0.00010 0.00010 2.09421 A49 2.09532 -0.00005 0.00000 -0.00012 -0.00012 2.09521 A50 2.09375 0.00004 0.00000 0.00002 0.00002 2.09376 A51 2.09421 0.00014 0.00000 0.00050 0.00050 2.09471 A52 2.09686 -0.00002 0.00000 -0.00020 -0.00020 2.09666 A53 2.09212 -0.00012 0.00000 -0.00030 -0.00030 2.09181 A54 2.10277 -0.00042 0.00000 -0.00165 -0.00166 2.10111 A55 2.10992 -0.00026 0.00000 -0.00205 -0.00206 2.10786 A56 2.07049 0.00068 0.00000 0.00372 0.00372 2.07421 D1 2.65039 0.00057 0.00000 -0.05671 -0.05706 2.59333 D2 -1.21447 -0.00011 0.00000 0.05312 0.05357 -1.16090 D3 -1.45797 0.00054 0.00000 -0.06847 -0.06885 -1.52682 D4 0.96036 -0.00014 0.00000 0.04137 0.04178 1.00214 D5 0.57897 -0.00004 0.00000 -0.07982 -0.08028 0.49870 D6 2.99730 -0.00072 0.00000 0.03002 0.03035 3.02766 D7 -3.07510 -0.00020 0.00000 0.01953 0.01944 -3.05567 D8 0.07984 0.00002 0.00000 0.03174 0.03167 0.11151 D9 1.01027 -0.00072 0.00000 0.02352 0.02353 1.03381 D10 -2.11797 -0.00050 0.00000 0.03573 0.03577 -2.08220 D11 -1.03384 0.00113 0.00000 0.04292 0.04296 -0.99088 D12 2.12110 0.00135 0.00000 0.05513 0.05520 2.17630 D13 2.57890 0.00213 0.00000 0.10079 0.09820 2.67710 D14 -0.61015 0.00202 0.00000 0.13743 0.13786 -0.47229 D15 0.07173 -0.00074 0.00000 -0.01887 -0.01926 0.05247 D16 -3.11733 -0.00085 0.00000 0.01777 0.02039 -3.09693 D17 -2.78783 0.00150 0.00000 -0.04185 -0.04372 -2.83155 D18 -0.11889 -0.00010 0.00000 0.01308 0.01394 -0.10495 D19 -0.03086 0.00043 0.00000 0.01457 0.01475 -0.01611 D20 3.07201 0.00004 0.00000 -0.00531 -0.00538 3.06663 D21 -3.01401 0.00003 0.00000 -0.12017 -0.11956 -3.13356 D22 0.08886 -0.00036 0.00000 -0.14005 -0.13969 -0.05083 D23 -0.00877 -0.00055 0.00000 -0.01316 -0.01281 -0.02158 D24 -3.13259 -0.00043 0.00000 -0.00460 -0.00442 -3.13701 D25 -0.48778 -0.00016 0.00000 -0.03065 -0.03055 -0.51834 D26 2.62636 -0.00008 0.00000 -0.02613 -0.02603 2.60033 D27 2.61467 -0.00055 0.00000 -0.05065 -0.05075 2.56392 D28 -0.55438 -0.00046 0.00000 -0.04612 -0.04623 -0.60060 D29 0.10169 0.00049 0.00000 -0.00459 -0.00538 0.09631 D30 3.11856 0.00000 0.00000 -0.00079 -0.00080 3.11776 D31 -0.02698 0.00002 0.00000 -0.00199 -0.00200 -0.02898 D32 0.00345 -0.00010 0.00000 -0.00521 -0.00521 -0.00176 D33 3.14110 -0.00009 0.00000 -0.00641 -0.00641 3.13469 D34 -3.10592 -0.00000 0.00000 -0.00183 -0.00184 -3.10776 D35 0.04496 -0.00012 0.00000 -0.00654 -0.00655 0.03840 D36 0.00834 0.00007 0.00000 0.00262 0.00262 0.01096 D37 -3.12397 -0.00005 0.00000 -0.00209 -0.00209 -3.12606 D38 -0.01094 0.00008 0.00000 0.00450 0.00449 -0.00644 D39 3.13358 0.00006 0.00000 0.00289 0.00289 3.13647 D40 3.13464 0.00006 0.00000 0.00572 0.00572 3.14036 D41 -0.00403 0.00004 0.00000 0.00412 0.00411 0.00008 D42 0.00659 -0.00002 0.00000 -0.00112 -0.00112 0.00547 D43 -3.13746 -0.00003 0.00000 -0.00204 -0.00204 -3.13950 D44 -3.13794 -0.00000 0.00000 0.00049 0.00049 -3.13744 D45 0.00120 -0.00001 0.00000 -0.00043 -0.00043 0.00077 D46 0.00521 -0.00001 0.00000 -0.00146 -0.00146 0.00375 D47 3.13993 -0.00001 0.00000 -0.00186 -0.00186 3.13807 D48 -3.13393 -0.00000 0.00000 -0.00054 -0.00054 -3.13447 D49 0.00079 -0.00000 0.00000 -0.00094 -0.00094 -0.00015 D50 -0.01274 -0.00001 0.00000 0.00068 0.00068 -0.01206 D51 3.11946 0.00011 0.00000 0.00545 0.00545 3.12491 D52 3.13569 -0.00002 0.00000 0.00108 0.00108 3.13677 D53 -0.01530 0.00011 0.00000 0.00585 0.00585 -0.00945 D54 -3.00360 -0.00027 0.00000 0.00173 0.00171 -3.00189 D55 0.13800 -0.00024 0.00000 0.00521 0.00518 0.14319 D56 0.12443 -0.00047 0.00000 -0.01060 -0.01057 0.11386 D57 -3.01715 -0.00043 0.00000 -0.00712 -0.00711 -3.02426 D58 3.14018 0.00005 0.00000 0.00324 0.00324 -3.13976 D59 -0.00402 0.00010 0.00000 0.00488 0.00489 0.00088 D60 -0.00142 0.00002 0.00000 -0.00009 -0.00009 -0.00151 D61 3.13756 0.00006 0.00000 0.00156 0.00156 3.13912 D62 3.14089 -0.00011 0.00000 -0.00566 -0.00565 3.13525 D63 -0.00401 0.00007 0.00000 0.00109 0.00108 -0.00292 D64 -0.00069 -0.00008 0.00000 -0.00215 -0.00214 -0.00283 D65 3.13760 0.00010 0.00000 0.00460 0.00459 -3.14100 D66 0.00171 0.00005 0.00000 0.00219 0.00219 0.00390 D67 3.14080 0.00008 0.00000 0.00401 0.00401 -3.13837 D68 -3.13719 0.00000 0.00000 0.00047 0.00048 -3.13671 D69 0.00190 0.00004 0.00000 0.00230 0.00230 0.00420 D70 0.00012 -0.00006 0.00000 -0.00207 -0.00207 -0.00195 D71 3.14033 -0.00000 0.00000 -0.00048 -0.00049 3.13984 D72 -3.13897 -0.00010 0.00000 -0.00389 -0.00389 3.14033 D73 0.00124 -0.00004 0.00000 -0.00231 -0.00231 -0.00107 D74 -0.00222 0.00000 0.00000 -0.00016 -0.00016 -0.00238 D75 3.14013 -0.00001 0.00000 -0.00077 -0.00078 3.13935 D76 3.14076 -0.00005 0.00000 -0.00174 -0.00174 3.13902 D77 -0.00007 -0.00006 0.00000 -0.00236 -0.00236 -0.00243 D78 0.00250 0.00007 0.00000 0.00228 0.00228 0.00478 D79 -3.13586 -0.00010 0.00000 -0.00431 -0.00432 -3.14017 D80 -3.13985 0.00008 0.00000 0.00289 0.00289 -3.13696 D81 0.00498 -0.00010 0.00000 -0.00370 -0.00370 0.00128 Item Value Threshold Converged? Maximum Force 0.010118 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 0.347007 0.001800 NO RMS Displacement 0.084476 0.001200 NO Predicted change in Energy=-8.351588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691946 -0.372919 -0.222652 2 7 0 1.284356 -0.532904 1.087280 3 6 0 2.493154 0.673607 2.389419 4 6 0 2.247264 0.274747 3.532472 5 7 0 0.752837 -1.298057 3.146733 6 7 0 0.701110 -1.183873 1.996038 7 6 0 2.420079 0.241395 4.964415 8 6 0 3.682114 0.537446 5.503398 9 6 0 3.880266 0.543237 6.876827 10 6 0 2.823728 0.261928 7.738515 11 6 0 1.569126 -0.031578 7.214068 12 6 0 1.367038 -0.049697 5.839951 13 1 0 0.395070 -0.293133 5.434826 14 1 0 0.742502 -0.254815 7.878211 15 1 0 2.978703 0.268534 8.810847 16 1 0 4.862207 0.769257 7.275634 17 1 0 4.503174 0.757284 4.832558 18 1 0 2.919450 1.224376 1.584758 19 6 0 0.575411 -1.681206 -1.027328 20 6 0 0.077930 -1.590139 -2.436199 21 6 0 -0.192747 -2.783430 -3.115374 22 6 0 -0.653541 -2.758800 -4.422689 23 6 0 -0.846084 -1.540966 -5.071826 24 6 0 -0.578114 -0.349026 -4.407296 25 6 0 -0.120964 -0.372173 -3.094770 26 1 0 0.080337 0.566844 -2.595269 27 1 0 -0.725016 0.598931 -4.910447 28 1 0 -1.204682 -1.521828 -6.094141 29 1 0 -0.863165 -3.687695 -4.939239 30 1 0 -0.032702 -3.719354 -2.595885 31 8 0 0.852879 -2.743339 -0.520445 32 1 0 -0.299244 0.095228 -0.169684 33 1 0 1.339845 0.320388 -0.762949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.446537 0.000000 3 C 3.341030 2.147656 0.000000 4 C 4.115756 2.749265 1.235362 0.000000 5 N 3.494616 2.260380 2.736729 2.203593 0.000000 6 N 2.362269 1.260864 2.610823 2.622746 1.157503 7 C 5.501772 4.113585 2.612040 1.442719 2.907504 8 C 6.523612 5.137800 3.336020 2.452010 4.183731 9 C 7.836283 6.435502 4.698713 3.731420 5.204304 10 C 8.266058 6.873162 5.375089 4.245383 5.273197 11 C 7.496050 6.153856 4.962696 3.756042 4.337454 12 C 6.108631 4.777887 3.701010 2.490888 3.031348 13 H 5.665824 4.444038 3.822440 2.715154 2.524528 14 H 8.101881 6.818187 5.835545 4.629276 4.845136 15 H 9.340493 7.947741 6.452486 5.328816 6.284176 16 H 8.655630 7.265835 5.431082 4.592791 6.181305 17 H 6.431016 5.104163 3.164823 2.648054 4.596897 18 H 3.283270 2.451336 1.064215 2.268748 3.673778 19 C 1.540357 2.508539 4.571328 5.235707 4.195363 20 C 2.599698 3.871449 5.851875 6.618825 5.631158 21 C 3.867957 4.990893 7.033344 7.713622 6.504956 22 C 5.014287 6.250586 8.251541 8.994535 7.836314 23 C 5.219613 6.594661 8.469062 9.321993 8.376172 24 C 4.373199 5.804565 7.528200 8.450549 7.728871 25 C 2.984943 4.414782 6.164706 7.067344 6.370019 26 H 2.624220 4.027441 5.538971 6.506159 6.074595 27 H 4.992765 6.425836 7.978110 8.956698 8.408375 28 H 6.276271 7.664600 9.511295 10.383415 9.448583 29 H 5.970955 7.133266 9.164882 9.856247 8.585148 30 H 4.166051 5.045178 7.108538 7.662105 6.281514 31 O 2.394467 2.767124 4.778423 5.242069 3.942974 32 H 1.097462 2.117144 3.831582 4.496987 3.747898 33 H 1.091957 2.038268 3.375249 4.390459 4.271950 6 7 8 9 10 6 N 0.000000 7 C 3.714499 0.000000 8 C 4.914356 1.403880 0.000000 9 C 6.075528 2.424990 1.387662 0.000000 10 C 6.290619 2.803388 2.410079 1.392089 0.000000 11 C 5.413785 2.420655 2.777570 2.405309 1.391121 12 C 4.062694 1.400069 2.411966 2.782624 2.413215 13 H 3.565437 2.146548 3.391050 3.863350 3.393149 14 H 5.955234 3.398631 3.861183 3.388985 2.148963 15 H 7.330657 3.886879 3.392096 2.151443 1.083492 16 H 7.000256 3.403580 2.141769 1.083670 2.151055 17 H 5.125390 2.150073 1.082819 2.147759 3.392714 18 H 3.299977 3.554955 4.050835 5.421541 6.229301 19 C 3.066575 6.557452 7.564681 8.851321 9.255847 20 C 4.494233 7.975542 8.975186 10.283069 10.700204 21 C 5.429926 9.014401 10.016287 11.291601 11.669629 22 C 6.746520 10.323083 11.322118 12.614988 13.004272 23 C 7.244033 10.703773 11.690155 13.017396 13.447036 24 C 6.583014 9.857319 10.823919 12.165719 12.628006 25 C 5.220248 8.472534 9.445597 10.783347 11.244259 26 H 4.952824 7.920173 8.863525 10.205911 10.696087 27 H 7.274047 10.369781 11.308172 12.655100 13.141667 28 H 8.318489 11.770281 12.752424 14.084290 14.517309 29 H 7.537516 11.148982 12.147429 13.417166 13.781079 30 H 5.296500 8.880418 9.875151 11.100148 11.437204 31 O 2.964398 6.438047 7.419893 8.642123 9.007014 32 H 2.706872 5.811631 6.944827 8.205019 8.504138 33 H 3.206679 5.828880 6.693313 8.054165 8.630192 11 12 13 14 15 11 C 0.000000 12 C 1.389016 0.000000 13 H 2.147678 1.080791 0.000000 14 H 1.083618 2.141640 2.468260 0.000000 15 H 2.150971 3.394843 4.288140 2.478770 0.000000 16 H 3.389618 3.866275 4.946975 4.287633 2.480965 17 H 3.860380 3.391373 4.282829 4.943987 4.288318 18 H 5.923675 4.705306 4.847510 6.821631 7.289273 19 C 8.463412 7.102676 6.612012 9.020595 10.313437 20 C 9.888398 8.516420 7.983473 10.421698 11.762873 21 C 10.833940 9.492317 8.924855 11.319342 12.712487 22 C 12.156977 10.804802 10.215170 12.630558 14.052915 23 C 12.611688 11.233372 10.653041 13.110348 14.513162 24 C 11.822331 10.434523 9.890277 12.356641 13.702249 25 C 10.452011 9.063519 8.545557 11.007527 12.319178 26 H 9.939703 8.555037 8.082144 10.526508 11.772382 27 H 12.355748 10.971256 10.443900 12.900863 14.216209 28 H 13.675646 12.296482 11.704101 14.164161 15.584119 29 H 12.922310 11.593091 10.987603 13.365996 14.814741 30 H 10.601921 9.305320 8.741528 11.059415 12.453327 31 O 8.227354 6.926377 6.455877 8.760271 10.033121 32 H 7.617525 6.238045 5.660692 8.122584 9.561637 33 H 7.988069 6.613319 6.299319 8.680859 9.713192 16 17 18 19 20 16 H 0.000000 17 H 2.469346 0.000000 18 H 6.030547 3.643426 0.000000 19 C 9.660257 7.464035 4.556306 0.000000 20 C 11.080422 8.827684 5.671316 1.496896 0.000000 21 C 12.089136 9.887262 6.916613 2.482922 1.399460 22 C 13.406022 11.163071 8.044960 3.768290 2.418049 23 C 13.797879 11.488835 8.132433 4.289321 2.793340 24 C 12.935938 10.602750 7.114300 3.811759 2.419913 25 C 11.562012 9.246667 5.804401 2.544174 1.398827 26 H 10.970049 8.646986 5.095639 2.785188 2.162842 27 H 13.406963 11.058263 7.474022 4.687084 3.399803 28 H 14.859580 12.536615 9.138687 5.372777 3.876894 29 H 14.207302 12.001810 8.999953 4.625856 3.398619 30 H 11.897675 9.787555 7.115719 2.642768 2.138059 31 O 9.444146 7.364350 4.944225 1.209150 2.366543 32 H 9.084473 6.965914 3.835757 2.157844 2.849528 33 H 8.787908 6.442610 2.970534 2.158851 2.835897 21 22 23 24 25 21 C 0.000000 22 C 1.386365 0.000000 23 C 2.407959 1.393403 0.000000 24 C 2.782785 2.411003 1.390729 0.000000 25 C 2.412413 2.782624 2.408449 1.390053 0.000000 26 H 3.401385 3.864965 3.381487 2.134436 1.082486 27 H 3.866001 3.393726 2.149386 1.083220 2.145835 28 H 3.389499 2.151188 1.083554 2.147906 3.390042 29 H 2.143277 1.083334 2.150888 3.392776 3.865956 30 H 1.082330 2.155300 3.396652 3.864944 3.385307 31 O 2.797963 4.182947 5.004722 4.784149 3.632897 32 H 4.120085 5.134107 5.196841 4.269951 2.967553 33 H 4.185264 5.181572 5.177774 4.172284 2.837427 26 27 28 29 30 26 H 0.000000 27 H 2.451464 0.000000 28 H 4.272696 2.475648 0.000000 29 H 4.948282 4.288949 2.478188 0.000000 30 H 4.287689 4.948140 4.294235 2.486358 0.000000 31 O 3.982339 5.738697 6.065619 4.833462 2.458518 32 H 2.499993 4.786422 6.207566 6.113686 4.528635 33 H 2.237074 4.641442 6.187891 6.193495 4.643605 31 32 33 31 O 0.000000 32 H 3.083485 0.000000 33 H 3.111650 1.757633 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463268 -0.561168 0.309018 2 7 0 0.090838 -0.289083 -0.058234 3 6 0 -1.695159 -1.453728 -0.315608 4 6 0 -2.630663 -0.676759 -0.098186 5 7 0 -1.561293 1.187579 0.388142 6 7 0 -0.483163 0.777284 0.292707 7 6 0 -4.022556 -0.304922 -0.021981 8 6 0 -4.939962 -0.926837 -0.883647 9 6 0 -6.290948 -0.616212 -0.820774 10 6 0 -6.753886 0.313450 0.106227 11 6 0 -5.852733 0.934299 0.965113 12 6 0 -4.497760 0.635744 0.899715 13 1 0 -3.797824 1.130922 1.557740 14 1 0 -6.204910 1.661465 1.687215 15 1 0 -7.809146 0.554068 0.156072 16 1 0 -6.984597 -1.102318 -1.496712 17 1 0 -4.579290 -1.650705 -1.603666 18 1 0 -1.156844 -2.338507 -0.560429 19 6 0 2.490789 0.383153 -0.343024 20 6 0 3.942112 0.102598 -0.107126 21 6 0 4.874090 1.047828 -0.550349 22 6 0 6.231386 0.838824 -0.360418 23 6 0 6.677188 -0.320409 0.271254 24 6 0 5.760017 -1.267592 0.713713 25 6 0 4.398571 -1.056852 0.528514 26 1 0 3.701417 -1.805943 0.881521 27 1 0 6.104178 -2.170548 1.203191 28 1 0 7.738120 -0.484465 0.418215 29 1 0 6.945123 1.577689 -0.704324 30 1 0 4.508653 1.939688 -1.042771 31 8 0 2.126913 1.331669 -0.998733 32 1 0 1.608392 -0.539498 1.396627 33 1 0 1.664214 -1.584158 -0.015762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6448483 0.0998783 0.0975702 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1282.3177297277 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.21D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.91D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999931 -0.011654 0.000803 -0.000809 Ang= -1.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082069522 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0041 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 -0.000830526 -0.001481922 0.002616150 2 7 -0.001805463 -0.003002162 0.002688683 3 6 -0.000453052 -0.000958436 0.005294833 4 6 0.002112271 0.002658529 -0.004734251 5 7 -0.000133001 0.000041892 -0.000912923 6 7 0.000985838 0.002245786 -0.006097523 7 6 0.000057720 -0.000099140 0.000172195 8 6 0.000168696 -0.000199052 0.000197784 9 6 0.000014998 -0.000081222 0.000053863 10 6 0.000044460 -0.000006751 -0.000000481 11 6 -0.000041133 0.000077400 -0.000030016 12 6 -0.000033801 0.000250194 0.000230921 13 1 0.000030681 -0.000007136 0.000008451 14 1 -0.000005734 0.000012015 0.000011812 15 1 0.000000151 0.000002333 0.000006269 16 1 0.000004994 0.000003280 0.000007306 17 1 -0.000042812 0.000059649 0.000011910 18 1 0.000050286 0.000448581 0.000541432 19 6 0.000115138 0.000039646 0.000023517 20 6 0.000281796 0.000247585 0.000021729 21 6 0.000185660 -0.000003113 -0.000126100 22 6 0.000023771 -0.000013331 0.000023537 23 6 -0.000002438 0.000012162 -0.000001663 24 6 -0.000015187 0.000019171 0.000026112 25 6 -0.000279732 -0.000022987 0.000053906 26 1 -0.000051972 -0.000014769 -0.000049768 27 1 -0.000014147 -0.000001196 0.000002588 28 1 0.000006205 0.000002693 -0.000001826 29 1 0.000011291 0.000001201 -0.000002389 30 1 -0.000021840 0.000020638 0.000008109 31 8 -0.000423755 -0.000016726 0.000056884 32 1 -0.000312739 -0.000052627 -0.000513526 33 1 0.000373374 -0.000182186 0.000412476 ------------------------------------------------------------------- Cartesian Forces: Max 0.006097523 RMS 0.001182196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006873426 RMS 0.000774042 Search for a saddle point. Step number 21 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07466 -0.00221 0.00196 0.00245 0.00310 Eigenvalues --- 0.00357 0.00602 0.01200 0.01455 0.01579 Eigenvalues --- 0.01686 0.01700 0.01751 0.01777 0.01939 Eigenvalues --- 0.02169 0.02175 0.02283 0.02343 0.02410 Eigenvalues --- 0.02461 0.02500 0.02625 0.02697 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03180 0.03406 Eigenvalues --- 0.04585 0.05277 0.05450 0.09852 0.10682 Eigenvalues --- 0.10796 0.10935 0.10977 0.11396 0.11534 Eigenvalues --- 0.11872 0.12128 0.12390 0.12433 0.12740 Eigenvalues --- 0.12797 0.14289 0.17541 0.18416 0.18682 Eigenvalues --- 0.19200 0.19299 0.19411 0.19596 0.19669 Eigenvalues --- 0.20264 0.21200 0.23090 0.23560 0.26759 Eigenvalues --- 0.28454 0.29594 0.31610 0.31918 0.32056 Eigenvalues --- 0.33290 0.34275 0.35336 0.35488 0.35566 Eigenvalues --- 0.35588 0.35671 0.35750 0.35812 0.36246 Eigenvalues --- 0.36437 0.36922 0.38137 0.40924 0.41215 Eigenvalues --- 0.41696 0.41848 0.45506 0.45521 0.45716 Eigenvalues --- 0.45879 0.45970 0.50446 0.50463 0.69085 Eigenvalues --- 0.80452 0.82261 0.83401 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 0.72888 0.55648 0.23695 -0.12152 0.11240 A12 R6 A9 A16 A8 1 0.11194 -0.10688 -0.10559 -0.08593 0.07221 RFO step: Lambda0=8.496845400D-05 Lambda=-2.40360630D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.24704106 RMS(Int)= 0.01321303 Iteration 2 RMS(Cart)= 0.03779283 RMS(Int)= 0.00175546 Iteration 3 RMS(Cart)= 0.00059462 RMS(Int)= 0.00174254 Iteration 4 RMS(Cart)= 0.00000232 RMS(Int)= 0.00174254 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73356 -0.00208 0.00000 -0.00864 -0.00864 2.72491 R2 2.91085 -0.00023 0.00000 -0.00328 -0.00328 2.90757 R3 2.07390 0.00024 0.00000 -0.00088 -0.00088 2.07303 R4 2.06350 -0.00010 0.00000 -0.00175 -0.00175 2.06175 R5 4.05848 0.00209 0.00000 -0.05095 -0.04894 4.00955 R6 2.38269 -0.00687 0.00000 -0.02694 -0.02582 2.35687 R7 2.33450 -0.00532 0.00000 -0.00791 -0.00813 2.32636 R8 2.01108 -0.00016 0.00000 0.00018 0.00018 2.01126 R9 4.16419 0.00118 0.00000 -0.06180 -0.06399 4.10020 R10 2.72634 0.00069 0.00000 0.00536 0.00536 2.73171 R11 2.18736 -0.00027 0.00000 0.00925 0.00867 2.19604 R12 2.65295 0.00023 0.00000 -0.00133 -0.00133 2.65162 R13 2.64575 0.00014 0.00000 0.00051 0.00051 2.64626 R14 2.62230 0.00005 0.00000 0.00112 0.00112 2.62342 R15 2.04623 -0.00003 0.00000 -0.00018 -0.00018 2.04605 R16 2.63067 -0.00006 0.00000 -0.00088 -0.00088 2.62979 R17 2.04784 0.00001 0.00000 -0.00001 -0.00001 2.04783 R18 2.62884 -0.00000 0.00000 0.00051 0.00051 2.62935 R19 2.04750 0.00001 0.00000 -0.00003 -0.00003 2.04747 R20 2.62486 0.00000 0.00000 -0.00071 -0.00071 2.62415 R21 2.04774 0.00001 0.00000 0.00002 0.00002 2.04776 R22 2.04240 -0.00003 0.00000 0.00106 0.00106 2.04346 R23 2.82872 0.00002 0.00000 -0.00056 -0.00056 2.82817 R24 2.28496 -0.00006 0.00000 0.00071 0.00071 2.28567 R25 2.64460 0.00001 0.00000 -0.00034 -0.00034 2.64426 R26 2.64340 0.00004 0.00000 -0.00028 -0.00028 2.64312 R27 2.61985 -0.00003 0.00000 0.00024 0.00024 2.62009 R28 2.04531 -0.00002 0.00000 0.00008 0.00008 2.04538 R29 2.63315 -0.00000 0.00000 -0.00012 -0.00012 2.63303 R30 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R31 2.62810 -0.00002 0.00000 0.00008 0.00008 2.62817 R32 2.04762 -0.00000 0.00000 -0.00003 -0.00003 2.04759 R33 2.62682 -0.00002 0.00000 -0.00003 -0.00003 2.62679 R34 2.04699 -0.00000 0.00000 0.00002 0.00002 2.04700 R35 2.04560 -0.00005 0.00000 0.00016 0.00016 2.04576 A1 1.99337 0.00070 0.00000 -0.00045 -0.00046 1.99291 A2 1.95342 0.00051 0.00000 0.00485 0.00485 1.95826 A3 1.84970 -0.00084 0.00000 -0.00863 -0.00863 1.84106 A4 1.89567 -0.00058 0.00000 0.00172 0.00171 1.89738 A5 1.90252 -0.00003 0.00000 -0.00159 -0.00161 1.90091 A6 1.86390 0.00020 0.00000 0.00404 0.00405 1.86795 A7 2.37089 0.00093 0.00000 0.08673 0.07787 2.44877 A8 2.11804 -0.00225 0.00000 -0.00650 -0.01997 2.09807 A9 1.68445 0.00127 0.00000 0.02297 0.01906 1.70351 A10 1.84169 -0.00015 0.00000 -0.00707 -0.00591 1.83578 A11 1.62860 0.00069 0.00000 0.04627 0.04286 1.67146 A12 2.81281 -0.00054 0.00000 -0.03803 -0.03995 2.77286 A13 1.77569 -0.00066 0.00000 0.00445 0.00418 1.77987 A14 2.69515 0.00017 0.00000 0.00891 0.00894 2.70408 A15 1.81159 0.00049 0.00000 -0.01386 -0.01375 1.79784 A16 1.70512 0.00089 0.00000 0.01716 0.01574 1.72085 A17 2.41398 -0.00135 0.00000 -0.03417 -0.03048 2.38350 A18 2.07586 0.00011 0.00000 0.00921 0.00921 2.08507 A19 2.13577 0.00012 0.00000 -0.00919 -0.00919 2.12658 A20 2.07134 -0.00023 0.00000 0.00003 0.00003 2.07136 A21 2.10509 0.00010 0.00000 -0.00070 -0.00070 2.10439 A22 2.07900 -0.00006 0.00000 0.00218 0.00218 2.08118 A23 2.09908 -0.00004 0.00000 -0.00149 -0.00149 2.09759 A24 2.09835 0.00001 0.00000 0.00074 0.00074 2.09909 A25 2.08806 0.00000 0.00000 -0.00069 -0.00069 2.08737 A26 2.09678 -0.00001 0.00000 -0.00005 -0.00005 2.09672 A27 2.08720 -0.00002 0.00000 -0.00019 -0.00019 2.08701 A28 2.09766 0.00001 0.00000 0.00020 0.00020 2.09786 A29 2.09832 0.00001 0.00000 -0.00001 -0.00001 2.09831 A30 2.10240 0.00004 0.00000 -0.00059 -0.00059 2.10181 A31 2.09484 -0.00003 0.00000 0.00021 0.00021 2.09505 A32 2.08592 -0.00001 0.00000 0.00036 0.00036 2.08628 A33 2.10192 0.00010 0.00000 0.00069 0.00069 2.10261 A34 2.08154 -0.00005 0.00000 -0.00061 -0.00062 2.08093 A35 2.09971 -0.00005 0.00000 -0.00007 -0.00007 2.09964 A36 2.05460 -0.00037 0.00000 0.00080 0.00079 2.05539 A37 2.10565 0.00026 0.00000 -0.00264 -0.00264 2.10301 A38 2.12264 0.00011 0.00000 0.00200 0.00199 2.12463 A39 2.05916 -0.00006 0.00000 0.00075 0.00075 2.05991 A40 2.14521 0.00013 0.00000 -0.00102 -0.00103 2.14418 A41 2.07881 -0.00007 0.00000 0.00029 0.00028 2.07910 A42 2.10224 0.00004 0.00000 -0.00006 -0.00006 2.10218 A43 2.06667 -0.00003 0.00000 0.00073 0.00073 2.06740 A44 2.11427 -0.00001 0.00000 -0.00067 -0.00067 2.11361 A45 2.09527 0.00000 0.00000 -0.00008 -0.00008 2.09518 A46 2.09290 -0.00000 0.00000 -0.00004 -0.00004 2.09286 A47 2.09501 -0.00000 0.00000 0.00012 0.00012 2.09514 A48 2.09421 -0.00001 0.00000 -0.00005 -0.00005 2.09416 A49 2.09521 0.00001 0.00000 0.00008 0.00008 2.09529 A50 2.09376 0.00000 0.00000 -0.00003 -0.00003 2.09373 A51 2.09471 0.00000 0.00000 0.00012 0.00012 2.09483 A52 2.09666 -0.00000 0.00000 -0.00004 -0.00004 2.09662 A53 2.09181 0.00000 0.00000 -0.00008 -0.00008 2.09173 A54 2.10111 0.00004 0.00000 -0.00020 -0.00020 2.10091 A55 2.10786 0.00003 0.00000 -0.00008 -0.00008 2.10778 A56 2.07421 -0.00007 0.00000 0.00029 0.00029 2.07450 D1 2.59333 -0.00019 0.00000 -0.23310 -0.23286 2.36047 D2 -1.16090 -0.00011 0.00000 0.03532 0.03509 -1.12581 D3 -1.52682 0.00000 0.00000 -0.22720 -0.22695 -1.75377 D4 1.00214 0.00008 0.00000 0.04122 0.04099 1.04313 D5 0.49870 0.00001 0.00000 -0.22494 -0.22472 0.27398 D6 3.02766 0.00009 0.00000 0.04347 0.04322 3.07088 D7 -3.05567 0.00054 0.00000 0.08243 0.08242 -2.97324 D8 0.11151 0.00052 0.00000 0.07546 0.07546 0.18697 D9 1.03381 -0.00019 0.00000 0.07499 0.07498 1.10879 D10 -2.08220 -0.00022 0.00000 0.06802 0.06802 -2.01418 D11 -0.99088 -0.00010 0.00000 0.07011 0.07011 -0.92077 D12 2.17630 -0.00012 0.00000 0.06314 0.06315 2.23945 D13 2.67710 -0.00039 0.00000 0.19835 0.20070 2.87780 D14 -0.47229 -0.00045 0.00000 0.24870 0.25660 -0.21569 D15 0.05247 0.00040 0.00000 -0.01503 -0.01722 0.03524 D16 -3.09693 0.00035 0.00000 0.03532 0.03868 -3.05825 D17 -2.83155 -0.00040 0.00000 -0.15848 -0.14905 -2.98060 D18 -0.10495 0.00001 0.00000 0.04798 0.04645 -0.05851 D19 -0.01611 -0.00026 0.00000 0.00016 0.00194 -0.01416 D20 3.06663 -0.00026 0.00000 -0.02007 -0.02009 3.04653 D21 -3.13356 -0.00012 0.00000 -0.15831 -0.15530 2.99432 D22 -0.05083 -0.00012 0.00000 -0.17854 -0.17734 -0.22817 D23 -0.02158 0.00032 0.00000 0.01676 0.01486 -0.00671 D24 -3.13701 0.00031 0.00000 0.02517 0.02385 -3.11316 D25 -0.51834 -0.00028 0.00000 -0.16230 -0.16143 -0.67977 D26 2.60033 -0.00031 0.00000 -0.15958 -0.15871 2.44162 D27 2.56392 -0.00029 0.00000 -0.18244 -0.18331 2.38061 D28 -0.60060 -0.00032 0.00000 -0.17972 -0.18059 -0.78119 D29 0.09631 -0.00014 0.00000 -0.04803 -0.04545 0.05085 D30 3.11776 0.00001 0.00000 0.00312 0.00313 3.12089 D31 -0.02898 0.00001 0.00000 0.00136 0.00137 -0.02761 D32 -0.00176 0.00004 0.00000 0.00063 0.00063 -0.00113 D33 3.13469 0.00004 0.00000 -0.00113 -0.00114 3.13355 D34 -3.10776 0.00003 0.00000 -0.00179 -0.00178 -3.10954 D35 0.03840 0.00002 0.00000 -0.00293 -0.00292 0.03548 D36 0.01096 0.00000 0.00000 0.00104 0.00104 0.01200 D37 -3.12606 -0.00001 0.00000 -0.00011 -0.00011 -3.12617 D38 -0.00644 -0.00004 0.00000 -0.00133 -0.00132 -0.00777 D39 3.13647 -0.00001 0.00000 -0.00043 -0.00043 3.13604 D40 3.14036 -0.00005 0.00000 0.00044 0.00045 3.14080 D41 0.00008 -0.00002 0.00000 0.00134 0.00134 0.00142 D42 0.00547 0.00001 0.00000 0.00036 0.00035 0.00583 D43 -3.13950 0.00002 0.00000 -0.00009 -0.00010 -3.13959 D44 -3.13744 -0.00002 0.00000 -0.00055 -0.00054 -3.13799 D45 0.00077 -0.00001 0.00000 -0.00100 -0.00100 -0.00022 D46 0.00375 0.00003 0.00000 0.00131 0.00131 0.00506 D47 3.13807 0.00001 0.00000 -0.00091 -0.00091 3.13716 D48 -3.13447 0.00002 0.00000 0.00176 0.00176 -3.13271 D49 -0.00015 -0.00000 0.00000 -0.00046 -0.00046 -0.00060 D50 -0.01206 -0.00004 0.00000 -0.00202 -0.00202 -0.01408 D51 3.12491 -0.00002 0.00000 -0.00086 -0.00086 3.12405 D52 3.13677 -0.00002 0.00000 0.00019 0.00019 3.13696 D53 -0.00945 -0.00000 0.00000 0.00135 0.00135 -0.00810 D54 -3.00189 -0.00033 0.00000 -0.12081 -0.12082 -3.12271 D55 0.14319 -0.00037 0.00000 -0.12721 -0.12722 0.01597 D56 0.11386 -0.00030 0.00000 -0.11384 -0.11384 0.00002 D57 -3.02426 -0.00034 0.00000 -0.12024 -0.12024 3.13869 D58 -3.13976 -0.00000 0.00000 -0.00138 -0.00139 -3.14115 D59 0.00088 -0.00001 0.00000 -0.00096 -0.00097 -0.00009 D60 -0.00151 0.00003 0.00000 0.00476 0.00476 0.00325 D61 3.13912 0.00002 0.00000 0.00518 0.00518 -3.13888 D62 3.13525 0.00002 0.00000 0.00708 0.00708 -3.14086 D63 -0.00292 0.00000 0.00000 0.00389 0.00389 0.00097 D64 -0.00283 -0.00001 0.00000 0.00061 0.00061 -0.00222 D65 -3.14100 -0.00004 0.00000 -0.00258 -0.00258 3.13961 D66 0.00390 -0.00003 0.00000 -0.00574 -0.00574 -0.00184 D67 -3.13837 -0.00002 0.00000 -0.00332 -0.00332 3.14149 D68 -3.13671 -0.00002 0.00000 -0.00617 -0.00617 3.14030 D69 0.00420 -0.00001 0.00000 -0.00375 -0.00375 0.00045 D70 -0.00195 -0.00000 0.00000 0.00132 0.00132 -0.00063 D71 3.13984 0.00001 0.00000 0.00198 0.00198 -3.14137 D72 3.14033 -0.00001 0.00000 -0.00111 -0.00111 3.13922 D73 -0.00107 -0.00000 0.00000 -0.00045 -0.00045 -0.00152 D74 -0.00238 0.00002 0.00000 0.00404 0.00404 0.00165 D75 3.13935 0.00002 0.00000 0.00320 0.00320 -3.14063 D76 3.13902 0.00001 0.00000 0.00338 0.00338 -3.14079 D77 -0.00243 0.00001 0.00000 0.00254 0.00254 0.00011 D78 0.00478 -0.00001 0.00000 -0.00499 -0.00500 -0.00021 D79 -3.14017 0.00001 0.00000 -0.00187 -0.00187 3.14114 D80 -3.13696 -0.00001 0.00000 -0.00416 -0.00416 -3.14111 D81 0.00128 0.00001 0.00000 -0.00103 -0.00103 0.00024 Item Value Threshold Converged? Maximum Force 0.006873 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 1.179882 0.001800 NO RMS Displacement 0.271636 0.001200 NO Predicted change in Energy=-1.123839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427159 -0.215254 -0.186892 2 7 0 1.000415 -0.265457 1.135270 3 6 0 2.329352 0.822750 2.380902 4 6 0 2.141754 0.382251 3.515042 5 7 0 0.586777 -1.092028 3.174036 6 7 0 0.461173 -0.950030 2.027510 7 6 0 2.404227 0.256782 4.931023 8 6 0 3.730487 0.249221 5.389151 9 6 0 4.008303 0.154545 6.746023 10 6 0 2.971177 0.075117 7.670511 11 6 0 1.652733 0.084125 7.225998 12 6 0 1.368609 0.165620 5.869180 13 1 0 0.343576 0.156133 5.524879 14 1 0 0.839432 0.018476 7.939077 15 1 0 3.189276 0.003130 8.729363 16 1 0 5.038518 0.144891 7.082024 17 1 0 4.538469 0.311683 4.671132 18 1 0 2.707114 1.452126 1.610226 19 6 0 0.435740 -1.562910 -0.929251 20 6 0 0.066821 -1.562270 -2.379669 21 6 0 0.050430 -2.788012 -3.054413 22 6 0 -0.283620 -2.845513 -4.398831 23 6 0 -0.608255 -1.678597 -5.087530 24 6 0 -0.597992 -0.455303 -4.425949 25 6 0 -0.262080 -0.396126 -3.078410 26 1 0 -0.259735 0.566046 -2.582247 27 1 0 -0.850857 0.453198 -4.958928 28 1 0 -0.869533 -1.723449 -6.138140 29 1 0 -0.293466 -3.799149 -4.912731 30 1 0 0.304277 -3.683875 -2.502582 31 8 0 0.713890 -2.584238 -0.344041 32 1 0 -0.597637 0.176086 -0.179758 33 1 0 1.037736 0.498299 -0.742213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.441962 0.000000 3 C 3.359964 2.121761 0.000000 4 C 4.123247 2.717627 1.231059 0.000000 5 N 3.477074 2.238499 2.707766 2.169731 0.000000 6 N 2.333373 1.247203 2.599563 2.609995 1.162093 7 C 5.506784 4.080583 2.613244 1.445557 2.865207 8 C 6.497690 5.080718 3.367741 2.460499 4.072910 9 C 7.811956 6.379996 4.724369 3.738328 5.100968 10 C 8.264086 6.834418 5.380600 4.248552 5.221673 11 C 7.519481 6.135527 4.947558 3.754892 4.351780 12 C 6.140635 4.767735 3.677353 2.487296 3.075181 13 H 5.724443 4.458457 3.777866 2.706292 2.672736 14 H 8.139777 6.811631 5.810338 4.626063 4.899252 15 H 9.336840 7.907812 6.458653 5.331995 6.231695 16 H 8.615769 7.199898 5.468054 4.601189 6.051473 17 H 6.385995 5.035200 3.222816 2.661911 4.452815 18 H 3.347832 2.467488 1.064312 2.256677 3.662519 19 C 1.538619 2.502896 4.498250 5.142555 4.132977 20 C 2.598570 3.861103 5.785361 6.544778 5.597778 21 C 3.870876 4.981887 6.911854 7.588276 6.477469 22 C 5.016364 6.239528 8.139322 8.884272 7.821804 23 C 5.218210 6.580884 8.406174 9.263579 8.368132 24 C 4.367856 5.789482 7.519041 8.441981 7.718087 25 C 2.978027 4.400689 6.164841 7.061013 6.348064 26 H 2.611509 4.012394 5.603759 6.555750 6.049841 27 H 4.985227 6.409597 8.007709 8.987154 8.402358 28 H 6.274824 7.650160 9.449343 10.328879 9.446489 29 H 5.974710 7.123161 9.024312 9.718115 8.573163 30 H 4.172392 5.040254 6.946871 7.491428 6.246717 31 O 2.391442 2.765357 4.652160 5.072610 3.823574 32 H 1.096998 2.116136 3.942388 4.604163 3.776094 33 H 1.091029 2.027229 3.395201 4.399607 4.250824 6 7 8 9 10 6 N 0.000000 7 C 3.696247 0.000000 8 C 4.840170 1.403177 0.000000 9 C 6.005546 2.424405 1.388254 0.000000 10 C 6.260551 2.803431 2.410698 1.391623 0.000000 11 C 5.432639 2.421046 2.778187 2.405004 1.391391 12 C 4.102017 1.400340 2.411614 2.781539 2.412718 13 H 3.670016 2.146876 3.390907 3.862825 3.393314 14 H 6.002308 3.399082 3.861808 3.388751 2.149343 15 H 7.298349 3.886905 3.392710 2.151131 1.083474 16 H 6.906450 3.402765 2.141879 1.083666 2.150601 17 H 5.020458 2.150709 1.082722 2.147311 3.392439 18 H 3.314926 3.542356 4.095675 5.454652 6.220365 19 C 3.019719 6.444302 7.352644 8.638443 9.114136 20 C 4.466943 7.887879 8.778298 10.087665 10.588788 21 C 5.419670 8.864441 9.698524 10.971415 11.478338 22 C 6.741323 10.192886 11.022479 12.313762 12.837165 23 C 7.231755 10.639180 11.502262 12.833784 13.366206 24 C 6.558484 9.852579 10.750269 12.099704 12.623179 25 C 5.186552 8.466788 9.383851 10.726551 11.234559 26 H 4.905920 7.977566 8.919946 10.266553 10.760987 27 H 7.245743 10.413707 11.318704 12.677008 13.200516 28 H 8.309440 11.711754 12.567023 13.904022 14.445232 29 H 7.540153 10.983060 11.777533 13.040838 13.564874 30 H 5.293416 8.671623 9.459789 10.676609 11.168446 31 O 2.891151 6.225346 7.070915 8.283906 8.740741 32 H 2.694671 5.927713 7.053422 8.317548 8.623999 33 H 3.178278 5.840482 6.701237 8.063257 8.642407 11 12 13 14 15 11 C 0.000000 12 C 1.388641 0.000000 13 H 2.147761 1.081353 0.000000 14 H 1.083628 2.141531 2.468435 0.000000 15 H 2.151193 3.394389 4.288372 2.479225 0.000000 16 H 3.389389 3.865184 4.946443 4.287522 2.480628 17 H 3.860906 3.391852 4.283714 4.944523 4.287745 18 H 5.875376 4.646007 4.752938 6.752625 7.281084 19 C 8.408441 7.076490 6.679775 9.017260 10.164805 20 C 9.873934 8.527823 8.093910 10.467674 11.645204 21 C 10.793673 9.491682 9.075141 11.373465 12.510004 22 C 12.143677 10.827226 10.386688 12.715646 13.875347 23 C 12.642873 11.285328 10.811820 13.216215 14.427612 24 C 11.879588 10.499654 10.013960 12.457308 13.697291 25 C 10.491805 9.112303 8.642245 11.080173 12.308321 26 H 10.004571 8.616174 8.139871 10.592745 11.839133 27 H 12.444943 11.056973 10.555811 13.015552 14.279165 28 H 13.719670 12.359352 11.875626 14.287159 15.507987 29 H 12.892488 11.607389 11.180062 13.454616 14.584017 30 H 10.519573 9.275657 8.898727 11.091530 12.168558 31 O 8.081279 6.826015 6.487757 8.683313 9.754418 32 H 7.740662 6.360494 5.781796 8.246544 9.682100 33 H 8.002633 6.628021 6.314695 8.696801 9.725485 16 17 18 19 20 16 H 0.000000 17 H 2.467847 0.000000 18 H 6.089736 3.744813 0.000000 19 C 9.395885 7.191020 4.549563 0.000000 20 C 10.823853 8.556934 5.654820 1.496601 0.000000 21 C 11.671773 9.456989 6.840730 2.483073 1.399282 22 C 13.002988 10.746379 7.970129 3.768360 2.417962 23 C 13.539173 11.210775 8.102656 4.288893 2.793166 24 C 12.828246 10.475132 7.141247 3.810813 2.419631 25 C 11.472726 9.143395 5.849397 2.543074 1.398680 26 H 11.029369 8.700515 5.211924 2.783619 2.162731 27 H 13.407622 11.036436 7.537294 4.685971 3.399533 28 H 14.600291 12.256778 9.105704 5.372340 3.876705 29 H 13.706190 11.493344 8.895411 4.626080 3.398505 30 H 11.355049 9.238779 7.004807 2.644077 2.138387 31 O 9.016484 6.940153 4.907579 1.209523 2.367888 32 H 9.192426 7.066053 3.969093 2.157248 2.881492 33 H 8.794875 6.449361 3.038186 2.155451 2.805331 21 22 23 24 25 21 C 0.000000 22 C 1.386491 0.000000 23 C 2.407953 1.393337 0.000000 24 C 2.782641 2.410948 1.390770 0.000000 25 C 2.412334 2.782710 2.408554 1.390036 0.000000 26 H 3.401301 3.865137 3.381765 2.134669 1.082570 27 H 3.865869 3.393665 2.149405 1.083228 2.145777 28 H 3.389543 2.151167 1.083540 2.147912 3.390093 29 H 2.143364 1.083333 2.150904 3.392786 3.866042 30 H 1.082370 2.155048 3.396441 3.864855 3.385503 31 O 2.797824 4.183851 5.006890 4.787000 3.635536 32 H 4.179654 5.198966 5.246541 4.292877 2.973585 33 H 4.137739 5.128150 5.131271 4.141844 2.819102 26 27 28 29 30 26 H 0.000000 27 H 2.451688 0.000000 28 H 4.272940 2.475617 0.000000 29 H 4.948456 4.288971 2.478308 0.000000 30 H 4.287923 4.948065 4.293994 2.485840 0.000000 31 O 3.985197 5.742093 6.067930 4.833601 2.456885 32 H 2.457275 4.793890 6.259751 6.188380 4.594373 33 H 2.252497 4.620553 6.139208 6.134605 4.596460 31 32 33 31 O 0.000000 32 H 3.060471 0.000000 33 H 3.124972 1.759154 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487190 -0.657525 0.471098 2 7 0 0.088081 -0.424075 0.211772 3 6 0 -1.650077 -1.462239 -0.422962 4 6 0 -2.590835 -0.722494 -0.134418 5 7 0 -1.575642 0.957035 0.790946 6 7 0 -0.483280 0.570975 0.700583 7 6 0 -3.978636 -0.318862 -0.107452 8 6 0 -4.779410 -0.524459 -1.241205 9 6 0 -6.121114 -0.168092 -1.232085 10 6 0 -6.690855 0.390259 -0.091797 11 6 0 -5.905367 0.595949 1.038100 12 6 0 -4.559634 0.253499 1.030878 13 1 0 -3.947261 0.429186 1.904640 14 1 0 -6.340331 1.034007 1.928696 15 1 0 -7.738566 0.666258 -0.085319 16 1 0 -6.723720 -0.329171 -2.118229 17 1 0 -4.337738 -0.959446 -2.128899 18 1 0 -1.138746 -2.335757 -0.752003 19 6 0 2.423225 0.419507 -0.104391 20 6 0 3.895209 0.150505 -0.077627 21 6 0 4.752877 1.136167 -0.578493 22 6 0 6.125324 0.939323 -0.578520 23 6 0 6.660240 -0.244938 -0.075748 24 6 0 5.817137 -1.230057 0.427202 25 6 0 4.440931 -1.034469 0.426685 26 1 0 3.802236 -1.813891 0.822323 27 1 0 6.230602 -2.151239 0.819446 28 1 0 7.732802 -0.398785 -0.075530 29 1 0 6.781348 1.708197 -0.968487 30 1 0 4.319114 2.049930 -0.963736 31 8 0 1.973297 1.453137 -0.542708 32 1 0 1.697055 -0.770514 1.541890 33 1 0 1.715490 -1.613854 -0.001826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6126149 0.1010893 0.0997843 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1286.8731636730 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.22D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 4.00D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.994463 -0.105041 0.000603 -0.002990 Ang= -12.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082023814 A.U. after 16 cycles NFock= 16 Conv=0.92D-08 -V/T= 2.0040 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 0.003333311 0.001785533 -0.001647937 2 7 0.000885780 0.003744318 -0.008360593 3 6 0.000132757 0.003387129 -0.004405052 4 6 -0.000561954 -0.003394195 0.006928391 5 7 -0.000281705 0.000019524 0.001109922 6 7 -0.002573209 -0.005637177 0.010753314 7 6 0.000142804 0.000384612 -0.000998617 8 6 -0.000011895 -0.000144970 -0.000320416 9 6 -0.000065776 0.000023392 -0.000028987 10 6 0.000027717 0.000010280 0.000051382 11 6 0.000008328 0.000015794 -0.000094806 12 6 -0.000183846 0.000170546 -0.000333841 13 1 -0.000083710 -0.000227969 -0.000115195 14 1 -0.000004186 0.000050860 -0.000019210 15 1 -0.000006159 0.000007804 -0.000000864 16 1 0.000001119 -0.000035235 -0.000011491 17 1 -0.000048435 0.000071060 -0.000163313 18 1 0.000538054 -0.000525284 -0.000458753 19 6 -0.000253981 -0.000358012 -0.000112023 20 6 -0.000151789 -0.000155768 0.000412114 21 6 -0.000062642 -0.000206257 -0.000355304 22 6 -0.000013114 -0.000057494 0.000175123 23 6 -0.000071822 0.000071257 0.000012911 24 6 0.000008975 0.000064083 -0.000008320 25 6 0.000111463 0.000169274 -0.000254777 26 1 -0.000132521 -0.000131637 -0.000132556 27 1 -0.000017333 -0.000008413 -0.000004453 28 1 -0.000001777 0.000001148 -0.000014183 29 1 0.000066459 0.000013858 -0.000025391 30 1 0.000008573 0.000097215 0.000070937 31 8 0.000144241 0.000051097 -0.000483250 32 1 -0.000398383 0.000184226 -0.000020155 33 1 -0.000485346 0.000559402 -0.001144606 ------------------------------------------------------------------- Cartesian Forces: Max 0.010753314 RMS 0.001889090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012706387 RMS 0.001223196 Search for a saddle point. Step number 22 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07477 0.00008 0.00192 0.00249 0.00310 Eigenvalues --- 0.00398 0.00614 0.01204 0.01455 0.01580 Eigenvalues --- 0.01686 0.01700 0.01752 0.01778 0.01939 Eigenvalues --- 0.02170 0.02181 0.02284 0.02344 0.02428 Eigenvalues --- 0.02471 0.02500 0.02625 0.02697 0.02795 Eigenvalues --- 0.02814 0.02828 0.02847 0.03185 0.03408 Eigenvalues --- 0.04587 0.05267 0.05407 0.10071 0.10729 Eigenvalues --- 0.10932 0.10963 0.11396 0.11501 0.11612 Eigenvalues --- 0.11872 0.12130 0.12390 0.12433 0.12741 Eigenvalues --- 0.12797 0.14518 0.17552 0.18480 0.18740 Eigenvalues --- 0.19219 0.19300 0.19413 0.19596 0.19669 Eigenvalues --- 0.20266 0.21205 0.23227 0.23681 0.26761 Eigenvalues --- 0.28455 0.29596 0.31612 0.31921 0.32058 Eigenvalues --- 0.33300 0.34277 0.35336 0.35488 0.35566 Eigenvalues --- 0.35588 0.35671 0.35750 0.35812 0.36246 Eigenvalues --- 0.36437 0.36923 0.38136 0.40924 0.41215 Eigenvalues --- 0.41702 0.41850 0.45508 0.45526 0.45869 Eigenvalues --- 0.45970 0.46193 0.50448 0.50463 0.69114 Eigenvalues --- 0.80485 0.82263 0.83520 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 0.72903 0.55873 0.23710 -0.12141 0.11216 A12 R6 A9 A16 A8 1 0.10988 -0.10832 -0.10752 -0.08670 0.06913 RFO step: Lambda0=1.524097842D-05 Lambda=-8.46632106D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09901453 RMS(Int)= 0.00276125 Iteration 2 RMS(Cart)= 0.00536660 RMS(Int)= 0.00013005 Iteration 3 RMS(Cart)= 0.00001449 RMS(Int)= 0.00012994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72491 0.00248 0.00000 -0.00056 -0.00056 2.72435 R2 2.90757 0.00074 0.00000 0.00310 0.00310 2.91067 R3 2.07303 0.00044 0.00000 0.00301 0.00301 2.07604 R4 2.06175 0.00068 0.00000 0.00140 0.00140 2.06314 R5 4.00955 0.00030 0.00000 0.04438 0.04456 4.05411 R6 2.35687 0.01271 0.00000 0.02889 0.02896 2.38583 R7 2.32636 0.00601 0.00000 0.00870 0.00870 2.33506 R8 2.01126 0.00021 0.00000 0.00026 0.00026 2.01152 R9 4.10020 -0.00034 0.00000 -0.04066 -0.04085 4.05935 R10 2.73171 -0.00206 0.00000 -0.00557 -0.00557 2.72613 R11 2.19604 0.00066 0.00000 0.00224 0.00217 2.19821 R12 2.65162 -0.00039 0.00000 -0.00145 -0.00145 2.65017 R13 2.64626 -0.00029 0.00000 -0.00052 -0.00052 2.64573 R14 2.62342 -0.00003 0.00000 0.00015 0.00015 2.62356 R15 2.04605 0.00008 0.00000 0.00002 0.00002 2.04607 R16 2.62979 0.00013 0.00000 0.00022 0.00022 2.63000 R17 2.04783 -0.00000 0.00000 -0.00001 -0.00001 2.04782 R18 2.62935 0.00014 0.00000 0.00034 0.00034 2.62968 R19 2.04747 -0.00000 0.00000 -0.00003 -0.00003 2.04744 R20 2.62415 -0.00008 0.00000 -0.00017 -0.00017 2.62398 R21 2.04776 -0.00001 0.00000 -0.00003 -0.00003 2.04773 R22 2.04346 0.00012 0.00000 0.00058 0.00058 2.04404 R23 2.82817 0.00018 0.00000 0.00139 0.00139 2.82955 R24 2.28567 -0.00024 0.00000 -0.00023 -0.00023 2.28544 R25 2.64426 0.00018 0.00000 0.00087 0.00087 2.64513 R26 2.64312 0.00030 0.00000 0.00059 0.00059 2.64371 R27 2.62009 -0.00011 0.00000 -0.00060 -0.00060 2.61949 R28 2.04538 -0.00004 0.00000 -0.00013 -0.00013 2.04525 R29 2.63303 0.00006 0.00000 0.00034 0.00034 2.63336 R30 2.04720 -0.00000 0.00000 0.00003 0.00003 2.04723 R31 2.62817 -0.00004 0.00000 -0.00031 -0.00031 2.62787 R32 2.04759 0.00001 0.00000 0.00006 0.00006 2.04765 R33 2.62679 -0.00001 0.00000 0.00015 0.00016 2.62694 R34 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04701 R35 2.04576 -0.00018 0.00000 -0.00053 -0.00053 2.04523 A1 1.99291 0.00062 0.00000 0.00441 0.00439 1.99730 A2 1.95826 -0.00064 0.00000 -0.00313 -0.00311 1.95515 A3 1.84106 0.00102 0.00000 0.01095 0.01092 1.85199 A4 1.89738 -0.00013 0.00000 -0.00373 -0.00373 1.89365 A5 1.90091 -0.00063 0.00000 -0.00038 -0.00044 1.90046 A6 1.86795 -0.00028 0.00000 -0.00855 -0.00854 1.85940 A7 2.44877 -0.00241 0.00000 0.00528 0.00457 2.45333 A8 2.09807 0.00486 0.00000 0.02433 0.02371 2.12178 A9 1.70351 -0.00249 0.00000 -0.01618 -0.01628 1.68724 A10 1.83578 0.00081 0.00000 -0.00510 -0.00518 1.83060 A11 1.67146 -0.00074 0.00000 -0.00465 -0.00516 1.66629 A12 2.77286 -0.00005 0.00000 0.01333 0.01286 2.78572 A13 1.77987 0.00102 0.00000 0.00849 0.00848 1.78835 A14 2.70408 -0.00078 0.00000 -0.00706 -0.00705 2.69704 A15 1.79784 -0.00025 0.00000 -0.00134 -0.00134 1.79650 A16 1.72085 -0.00020 0.00000 0.02038 0.02021 1.74106 A17 2.38350 0.00086 0.00000 -0.00690 -0.00668 2.37682 A18 2.08507 -0.00016 0.00000 0.00090 0.00090 2.08597 A19 2.12658 -0.00040 0.00000 -0.00384 -0.00385 2.12274 A20 2.07136 0.00057 0.00000 0.00300 0.00300 2.07436 A21 2.10439 -0.00026 0.00000 -0.00196 -0.00196 2.10243 A22 2.08118 -0.00003 0.00000 -0.00051 -0.00052 2.08067 A23 2.09759 0.00029 0.00000 0.00249 0.00249 2.10008 A24 2.09909 -0.00004 0.00000 0.00017 0.00017 2.09925 A25 2.08737 0.00001 0.00000 0.00002 0.00002 2.08739 A26 2.09672 0.00003 0.00000 -0.00019 -0.00019 2.09654 A27 2.08701 0.00004 0.00000 0.00065 0.00065 2.08766 A28 2.09786 -0.00001 0.00000 -0.00028 -0.00028 2.09758 A29 2.09831 -0.00002 0.00000 -0.00037 -0.00037 2.09794 A30 2.10181 -0.00003 0.00000 -0.00044 -0.00045 2.10137 A31 2.09505 0.00003 0.00000 0.00003 0.00003 2.09507 A32 2.08628 -0.00000 0.00000 0.00042 0.00042 2.08670 A33 2.10261 -0.00027 0.00000 -0.00146 -0.00146 2.10115 A34 2.08093 0.00007 0.00000 0.00004 0.00004 2.08097 A35 2.09964 0.00020 0.00000 0.00141 0.00140 2.10104 A36 2.05539 0.00034 0.00000 0.00241 0.00241 2.05780 A37 2.10301 0.00025 0.00000 0.00010 0.00009 2.10310 A38 2.12463 -0.00059 0.00000 -0.00242 -0.00242 2.12221 A39 2.05991 -0.00020 0.00000 -0.00114 -0.00114 2.05877 A40 2.14418 0.00041 0.00000 0.00252 0.00252 2.14670 A41 2.07910 -0.00021 0.00000 -0.00138 -0.00137 2.07772 A42 2.10218 0.00010 0.00000 0.00082 0.00082 2.10300 A43 2.06740 -0.00016 0.00000 -0.00178 -0.00178 2.06562 A44 2.11361 0.00007 0.00000 0.00096 0.00096 2.11456 A45 2.09518 0.00003 0.00000 0.00004 0.00003 2.09522 A46 2.09286 -0.00000 0.00000 0.00015 0.00015 2.09301 A47 2.09514 -0.00002 0.00000 -0.00018 -0.00018 2.09496 A48 2.09416 0.00001 0.00000 -0.00021 -0.00021 2.09396 A49 2.09529 -0.00000 0.00000 0.00003 0.00003 2.09532 A50 2.09373 -0.00001 0.00000 0.00017 0.00017 2.09391 A51 2.09483 -0.00000 0.00000 0.00004 0.00004 2.09487 A52 2.09662 -0.00001 0.00000 0.00003 0.00003 2.09664 A53 2.09173 0.00001 0.00000 -0.00006 -0.00006 2.09167 A54 2.10091 0.00008 0.00000 0.00069 0.00069 2.10160 A55 2.10778 0.00005 0.00000 0.00042 0.00042 2.10820 A56 2.07450 -0.00013 0.00000 -0.00111 -0.00112 2.07338 D1 2.36047 0.00013 0.00000 -0.09633 -0.09649 2.26398 D2 -1.12581 -0.00013 0.00000 -0.02924 -0.02904 -1.15485 D3 -1.75377 -0.00008 0.00000 -0.10043 -0.10061 -1.85438 D4 1.04313 -0.00034 0.00000 -0.03334 -0.03315 1.00998 D5 0.27398 -0.00013 0.00000 -0.10576 -0.10597 0.16800 D6 3.07088 -0.00039 0.00000 -0.03867 -0.03852 3.03236 D7 -2.97324 -0.00077 0.00000 -0.03211 -0.03211 -3.00535 D8 0.18697 -0.00078 0.00000 -0.03763 -0.03764 0.14934 D9 1.10879 -0.00028 0.00000 -0.02826 -0.02825 1.08054 D10 -2.01418 -0.00029 0.00000 -0.03378 -0.03378 -2.04796 D11 -0.92077 0.00046 0.00000 -0.01583 -0.01584 -0.93661 D12 2.23945 0.00046 0.00000 -0.02136 -0.02136 2.21808 D13 2.87780 0.00059 0.00000 0.05998 0.05927 2.93707 D14 -0.21569 0.00047 0.00000 0.03144 0.03156 -0.18413 D15 0.03524 -0.00016 0.00000 -0.00267 -0.00277 0.03247 D16 -3.05825 -0.00028 0.00000 -0.03120 -0.03049 -3.08874 D17 -2.98060 0.00077 0.00000 -0.02482 -0.02490 -3.00550 D18 -0.05851 0.00003 0.00000 0.01877 0.01865 -0.03985 D19 -0.01416 0.00003 0.00000 -0.00435 -0.00431 -0.01847 D20 3.04653 -0.00004 0.00000 -0.00109 -0.00111 3.04543 D21 2.99432 0.00037 0.00000 0.07035 0.07053 3.06485 D22 -0.22817 0.00030 0.00000 0.07361 0.07373 -0.15444 D23 -0.00671 -0.00010 0.00000 0.01197 0.01208 0.00537 D24 -3.11316 -0.00002 0.00000 0.01108 0.01119 -3.10197 D25 -0.67977 0.00006 0.00000 -0.06100 -0.06096 -0.74073 D26 2.44162 0.00007 0.00000 -0.05769 -0.05766 2.38395 D27 2.38061 0.00001 0.00000 -0.05756 -0.05758 2.32302 D28 -0.78119 0.00003 0.00000 -0.05425 -0.05428 -0.83548 D29 0.05085 0.00001 0.00000 -0.02040 -0.02051 0.03035 D30 3.12089 -0.00004 0.00000 0.00085 0.00085 3.12175 D31 -0.02761 0.00001 0.00000 0.00358 0.00358 -0.02403 D32 -0.00113 -0.00004 0.00000 -0.00228 -0.00228 -0.00341 D33 3.13355 0.00001 0.00000 0.00046 0.00045 3.13400 D34 -3.10954 0.00006 0.00000 0.00083 0.00084 -3.10870 D35 0.03548 0.00012 0.00000 0.00369 0.00370 0.03918 D36 0.01200 0.00006 0.00000 0.00409 0.00409 0.01609 D37 -3.12617 0.00012 0.00000 0.00695 0.00695 -3.11922 D38 -0.00777 -0.00000 0.00000 -0.00081 -0.00081 -0.00858 D39 3.13604 0.00001 0.00000 -0.00060 -0.00060 3.13544 D40 3.14080 -0.00005 0.00000 -0.00356 -0.00356 3.13724 D41 0.00142 -0.00004 0.00000 -0.00334 -0.00335 -0.00192 D42 0.00583 0.00003 0.00000 0.00212 0.00212 0.00795 D43 -3.13959 0.00001 0.00000 0.00143 0.00143 -3.13816 D44 -3.13799 0.00002 0.00000 0.00190 0.00190 -3.13609 D45 -0.00022 0.00000 0.00000 0.00121 0.00121 0.00099 D46 0.00506 -0.00001 0.00000 -0.00029 -0.00028 0.00477 D47 3.13716 -0.00002 0.00000 -0.00023 -0.00022 3.13694 D48 -3.13271 0.00001 0.00000 0.00040 0.00040 -3.13231 D49 -0.00060 -0.00000 0.00000 0.00046 0.00046 -0.00014 D50 -0.01408 -0.00003 0.00000 -0.00284 -0.00283 -0.01691 D51 3.12405 -0.00009 0.00000 -0.00573 -0.00573 3.11833 D52 3.13696 -0.00002 0.00000 -0.00289 -0.00289 3.13407 D53 -0.00810 -0.00008 0.00000 -0.00579 -0.00579 -0.01388 D54 -3.12271 -0.00006 0.00000 -0.06103 -0.06103 3.09945 D55 0.01597 -0.00006 0.00000 -0.06023 -0.06023 -0.04426 D56 0.00002 -0.00005 0.00000 -0.05540 -0.05541 -0.05539 D57 3.13869 -0.00004 0.00000 -0.05460 -0.05461 3.08409 D58 -3.14115 -0.00000 0.00000 0.00099 0.00099 -3.14016 D59 -0.00009 -0.00002 0.00000 0.00097 0.00097 0.00087 D60 0.00325 -0.00001 0.00000 0.00021 0.00021 0.00346 D61 -3.13888 -0.00002 0.00000 0.00019 0.00019 -3.13869 D62 -3.14086 0.00003 0.00000 0.00170 0.00170 -3.13916 D63 0.00097 -0.00005 0.00000 -0.00464 -0.00464 -0.00367 D64 -0.00222 0.00003 0.00000 0.00251 0.00251 0.00029 D65 3.13961 -0.00005 0.00000 -0.00383 -0.00383 3.13578 D66 -0.00184 -0.00002 0.00000 -0.00243 -0.00243 -0.00427 D67 3.14149 -0.00004 0.00000 -0.00347 -0.00347 3.13802 D68 3.14030 -0.00001 0.00000 -0.00240 -0.00240 3.13789 D69 0.00045 -0.00002 0.00000 -0.00345 -0.00345 -0.00300 D70 -0.00063 0.00002 0.00000 0.00193 0.00193 0.00130 D71 -3.14137 0.00001 0.00000 0.00142 0.00142 -3.13994 D72 3.13922 0.00004 0.00000 0.00298 0.00298 -3.14098 D73 -0.00152 0.00003 0.00000 0.00247 0.00247 0.00095 D74 0.00165 -0.00000 0.00000 0.00078 0.00078 0.00243 D75 -3.14063 0.00001 0.00000 0.00179 0.00179 -3.13885 D76 -3.14079 0.00001 0.00000 0.00128 0.00128 -3.13951 D77 0.00011 0.00003 0.00000 0.00229 0.00229 0.00240 D78 -0.00021 -0.00002 0.00000 -0.00301 -0.00301 -0.00322 D79 3.14114 0.00005 0.00000 0.00321 0.00321 -3.13883 D80 -3.14111 -0.00003 0.00000 -0.00401 -0.00401 3.13806 D81 0.00024 0.00004 0.00000 0.00220 0.00220 0.00244 Item Value Threshold Converged? Maximum Force 0.012706 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.432688 0.001800 NO RMS Displacement 0.101217 0.001200 NO Predicted change in Energy=-4.527144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402452 -0.188996 -0.194900 2 7 0 0.945245 -0.222633 1.140257 3 6 0 2.335241 0.829275 2.390812 4 6 0 2.134214 0.390139 3.528182 5 7 0 0.535763 -1.009000 3.209169 6 7 0 0.395646 -0.889658 2.060581 7 6 0 2.403626 0.256325 4.939077 8 6 0 3.728541 0.127225 5.380314 9 6 0 4.011914 0.020869 6.735250 10 6 0 2.982966 0.051582 7.671868 11 6 0 1.665631 0.180099 7.242244 12 6 0 1.374079 0.271768 5.887745 13 1 0 0.348505 0.350028 5.552994 14 1 0 0.858792 0.200417 7.965300 15 1 0 3.206143 -0.028348 8.729077 16 1 0 5.040314 -0.084078 7.060366 17 1 0 4.528772 0.107468 4.651241 18 1 0 2.747066 1.422120 1.608516 19 6 0 0.453004 -1.537505 -0.937440 20 6 0 0.076574 -1.554015 -2.386590 21 6 0 0.171545 -2.768790 -3.075485 22 6 0 -0.162100 -2.843555 -4.418828 23 6 0 -0.600862 -1.705738 -5.093178 24 6 0 -0.702575 -0.494102 -4.418358 25 6 0 -0.364007 -0.416977 -3.072307 26 1 0 -0.453146 0.535454 -2.566065 27 1 0 -1.045784 0.391357 -4.939469 28 1 0 -0.863158 -1.764409 -6.142886 29 1 0 -0.081975 -3.787826 -4.943777 30 1 0 0.511025 -3.641877 -2.533411 31 8 0 0.774673 -2.547330 -0.354829 32 1 0 -0.632785 0.178389 -0.209566 33 1 0 0.998930 0.540593 -0.746144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.441666 0.000000 3 C 3.385034 2.145340 0.000000 4 C 4.146774 2.737028 1.235663 0.000000 5 N 3.503978 2.250876 2.699459 2.148116 0.000000 6 N 2.361814 1.262528 2.612625 2.610431 1.163241 7 C 5.528176 4.097232 2.612777 1.442607 2.842981 8 C 6.499683 5.084016 3.372133 2.457925 4.024762 9 C 7.816600 6.384958 4.726404 3.734622 5.057420 10 C 8.282691 6.847586 5.377165 4.243246 5.198973 11 C 7.552679 6.157548 4.940263 3.749393 4.353878 12 C 6.176968 4.792387 3.669221 2.481805 3.085111 13 H 5.773365 4.489576 3.765129 2.700043 2.715795 14 H 8.182222 6.838688 5.800887 4.620683 4.918111 15 H 9.355418 7.920832 6.455043 5.326675 6.209830 16 H 8.611600 7.199755 5.473241 4.598546 5.998181 17 H 6.371773 5.027687 3.231428 2.659901 4.389783 18 H 3.368267 2.484157 1.064449 2.263998 3.655447 19 C 1.540259 2.507591 4.496857 5.146266 4.180972 20 C 2.602494 3.868568 5.797001 6.557297 5.640959 21 C 3.873812 4.985379 6.892608 7.578873 6.536542 22 C 5.020654 6.244908 8.130042 8.881711 7.876480 23 C 5.224966 6.591340 8.429537 9.284459 8.408705 24 C 4.376273 5.804068 7.572612 8.483911 7.744531 25 C 2.986454 4.415610 6.219707 7.103450 6.373148 26 H 2.622842 4.033239 5.694915 6.622340 6.059423 27 H 4.994510 6.426838 8.084313 9.045081 8.417991 28 H 6.281897 7.661042 9.475281 10.351612 9.486229 29 H 5.978134 7.126097 8.997597 9.702627 8.635624 30 H 4.171668 5.037422 6.896879 7.458875 6.317427 31 O 2.392878 2.769223 4.623352 5.055181 3.889166 32 H 1.098591 2.114952 3.999350 4.655307 3.803044 33 H 1.091768 2.035659 3.421923 4.425084 4.273203 6 7 8 9 10 6 N 0.000000 7 C 3.692019 0.000000 8 C 4.812782 1.402412 0.000000 9 C 5.979881 2.422450 1.388331 0.000000 10 C 6.250336 2.801017 2.410980 1.391737 0.000000 11 C 5.441220 2.419716 2.779421 2.405711 1.391569 12 C 4.117454 1.400062 2.412855 2.781976 2.412487 13 H 3.706210 2.146904 3.391771 3.863501 3.393977 14 H 6.022331 3.398185 3.863027 3.389313 2.149505 15 H 7.287632 3.884478 3.392832 2.151054 1.083461 16 H 6.871663 3.401156 2.141955 1.083661 2.150587 17 H 4.978806 2.149711 1.082732 2.148891 3.393645 18 H 3.328341 3.545373 4.106886 5.463217 6.220793 19 C 3.067756 6.446410 7.308521 8.600263 9.112962 20 C 4.507827 7.896702 8.745755 10.058584 10.592338 21 C 5.473621 8.852497 9.619754 10.898676 11.461421 22 C 6.790547 10.186392 10.953803 12.249112 12.824125 23 C 7.268788 10.654707 11.480310 12.812906 13.374543 24 C 6.583252 9.888034 10.771946 12.120007 12.651266 25 C 5.210282 8.502671 9.407014 10.748422 11.263173 26 H 4.915002 8.035311 8.988776 10.330344 10.810008 27 H 7.260814 10.464336 11.373736 12.728575 13.243568 28 H 8.345456 11.728817 12.547753 13.885241 14.454685 29 H 7.595297 10.963767 11.680519 12.948581 13.538442 30 H 5.356565 8.638056 9.337323 10.563144 11.131031 31 O 2.953937 6.208012 6.983584 8.206375 8.721167 32 H 2.711450 5.977826 7.090173 8.356346 8.672182 33 H 3.207378 5.863081 6.719758 8.082044 8.662474 11 12 13 14 15 11 C 0.000000 12 C 1.388551 0.000000 13 H 2.148781 1.081658 0.000000 14 H 1.083611 2.141693 2.470222 0.000000 15 H 2.151116 3.394068 4.289145 2.479062 0.000000 16 H 3.389891 3.865611 4.947089 4.287771 2.480299 17 H 3.862143 3.392348 4.283297 4.945744 4.289118 18 H 5.869498 4.638987 4.739344 6.742911 7.281277 19 C 8.445582 7.120744 6.760136 9.079857 10.163605 20 C 9.911947 8.572142 8.169231 10.528605 11.648172 21 C 10.834379 9.540994 9.176546 11.453708 12.492657 22 C 12.184567 10.876144 10.483173 12.793537 13.861379 23 C 12.682902 11.331001 10.884321 13.277344 14.434737 24 C 11.917742 10.541100 10.062067 12.501008 13.724068 25 C 10.529288 9.153024 8.688602 11.122283 12.335707 26 H 10.040837 8.653044 8.160646 10.618054 11.886484 27 H 12.481607 11.094980 10.584778 13.045954 14.320760 28 H 13.759999 12.405133 11.947074 14.348051 15.516069 29 H 12.934360 11.658571 11.291119 13.543833 14.556522 30 H 10.559548 9.326165 9.019517 11.185129 12.131154 31 O 8.120849 6.875778 6.593836 8.762519 9.735228 32 H 7.798218 6.419769 5.848034 8.309857 9.730337 33 H 8.024263 6.649924 6.335496 8.719210 9.745527 16 17 18 19 20 16 H 0.000000 17 H 2.470273 0.000000 18 H 6.103301 3.763105 0.000000 19 C 9.333850 7.109935 4.528133 0.000000 20 C 10.772391 8.491976 5.652414 1.497334 0.000000 21 C 11.560625 9.325266 6.792415 2.483248 1.399740 22 C 12.901616 10.629156 7.936504 3.768844 2.418650 23 C 13.496713 11.160402 8.118178 4.290582 2.794201 24 C 12.841728 10.487445 7.203828 3.813246 2.420448 25 C 11.488628 9.157922 5.913642 2.545732 1.398991 26 H 11.100905 8.780216 5.334291 2.787596 2.163029 27 H 13.463382 11.096755 7.637034 4.688615 3.400198 28 H 14.560232 12.210242 9.125345 5.374052 3.877772 29 H 13.566689 11.335638 8.836264 4.626110 3.399155 30 H 11.189859 9.045392 6.913719 2.641756 2.137633 31 O 8.902158 6.797202 4.847844 1.209402 2.366870 32 H 9.225230 7.090427 4.034314 2.157088 2.871210 33 H 8.812752 6.463679 3.062269 2.157109 2.815881 21 22 23 24 25 21 C 0.000000 22 C 1.386174 0.000000 23 C 2.407857 1.393516 0.000000 24 C 2.782373 2.410818 1.390608 0.000000 25 C 2.412022 2.782474 2.408511 1.390118 0.000000 26 H 3.401143 3.864601 3.380985 2.133820 1.082290 27 H 3.865599 3.393615 2.149277 1.083230 2.145813 28 H 3.389445 2.151375 1.083572 2.147897 3.390159 29 H 2.143181 1.083347 2.150966 3.392614 3.865820 30 H 1.082300 2.155275 3.396665 3.864497 3.384682 31 O 2.795492 4.181074 5.005230 4.786468 3.635889 32 H 4.188830 5.203035 5.234560 4.262750 2.936322 33 H 4.130667 5.127285 5.148013 4.177423 2.861044 26 27 28 29 30 26 H 0.000000 27 H 2.450516 0.000000 28 H 4.272134 2.475659 0.000000 29 H 4.947933 4.288883 2.478372 0.000000 30 H 4.287282 4.947701 4.294365 2.486526 0.000000 31 O 3.987564 5.741852 6.066058 4.830230 2.452298 32 H 2.390157 4.752673 6.247544 6.200565 4.615516 33 H 2.328232 4.667665 6.156722 6.125659 4.574433 31 32 33 31 O 0.000000 32 H 3.071088 0.000000 33 H 3.120687 1.755449 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500355 -0.804000 0.224130 2 7 0 0.094537 -0.511700 0.095152 3 6 0 -1.656102 -1.210928 -0.928972 4 6 0 -2.598096 -0.627608 -0.381938 5 7 0 -1.609034 0.532590 1.131370 6 7 0 -0.505967 0.226338 0.925015 7 6 0 -3.982246 -0.253839 -0.222120 8 6 0 -4.743234 0.078117 -1.352368 9 6 0 -6.083188 0.417858 -1.223684 10 6 0 -6.688693 0.422602 0.029422 11 6 0 -5.940673 0.093772 1.155833 12 6 0 -4.596292 -0.232320 1.035917 13 1 0 -4.009860 -0.466942 1.914003 14 1 0 -6.404057 0.099465 2.135350 15 1 0 -7.735321 0.684902 0.127678 16 1 0 -6.656623 0.677544 -2.105759 17 1 0 -4.272433 0.070271 -2.327352 18 1 0 -1.134872 -1.869462 -1.582963 19 6 0 2.424263 0.414009 0.036391 20 6 0 3.900524 0.171033 -0.023816 21 6 0 4.738014 1.270367 -0.245961 22 6 0 6.112675 1.105171 -0.313032 23 6 0 6.671841 -0.161282 -0.153918 24 6 0 5.850065 -1.260370 0.070759 25 6 0 4.471070 -1.096569 0.133779 26 1 0 3.850516 -1.965162 0.312136 27 1 0 6.282229 -2.245560 0.197331 28 1 0 7.746502 -0.290290 -0.204803 29 1 0 6.751968 1.961965 -0.488670 30 1 0 4.284909 2.246191 -0.363584 31 8 0 1.961752 1.528530 -0.044728 32 1 0 1.736371 -1.275225 1.188052 33 1 0 1.728208 -1.542623 -0.546893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5980438 0.1006393 0.0998210 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1285.0900169831 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.26D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 4.27D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.983041 -0.183382 0.000575 -0.000575 Ang= -21.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082264500 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0041 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 -0.001251874 -0.000364415 -0.000327879 2 7 -0.000652972 -0.001237497 0.005685465 3 6 -0.000976405 -0.000975625 0.001338917 4 6 0.000140038 0.000090595 -0.002823338 5 7 0.000303206 0.000545516 -0.001771989 6 7 0.001365787 0.001944690 -0.002758391 7 6 -0.000049092 0.000149909 0.000174793 8 6 -0.000010259 0.000156951 0.000038978 9 6 -0.000004478 0.000058040 0.000044387 10 6 0.000056252 -0.000006782 -0.000002593 11 6 -0.000014726 -0.000001099 -0.000061380 12 6 -0.000033036 -0.000110898 -0.000002975 13 1 -0.000010751 0.000009075 0.000015515 14 1 -0.000002189 -0.000021205 -0.000007545 15 1 0.000000611 -0.000000717 -0.000006571 16 1 -0.000003981 0.000002108 0.000004939 17 1 0.000023456 -0.000061469 -0.000011663 18 1 -0.000047447 -0.000211187 -0.000122302 19 6 0.000155477 -0.000040687 0.000170582 20 6 -0.000096790 -0.000074129 -0.000109985 21 6 -0.000027192 0.000060436 0.000207529 22 6 -0.000039811 0.000045595 -0.000090627 23 6 0.000038679 -0.000070794 -0.000008261 24 6 0.000014875 0.000010271 0.000038205 25 6 0.000104743 0.000011224 0.000077836 26 1 0.000050820 0.000106686 0.000135690 27 1 0.000009711 0.000005493 0.000002191 28 1 -0.000005311 -0.000001825 0.000006867 29 1 -0.000020764 -0.000005344 0.000011867 30 1 0.000014666 -0.000028412 -0.000024133 31 8 0.000151094 0.000050669 -0.000067489 32 1 0.000439612 -0.000124440 0.000180865 33 1 0.000378053 0.000089267 0.000062496 ------------------------------------------------------------------- Cartesian Forces: Max 0.005685465 RMS 0.000812620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005043865 RMS 0.000508718 Search for a saddle point. Step number 23 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07461 -0.00142 0.00171 0.00251 0.00310 Eigenvalues --- 0.00346 0.00715 0.01209 0.01455 0.01580 Eigenvalues --- 0.01687 0.01700 0.01752 0.01778 0.01955 Eigenvalues --- 0.02170 0.02183 0.02284 0.02344 0.02433 Eigenvalues --- 0.02474 0.02500 0.02625 0.02697 0.02796 Eigenvalues --- 0.02815 0.02828 0.02847 0.03189 0.03411 Eigenvalues --- 0.04599 0.05277 0.05449 0.10086 0.10733 Eigenvalues --- 0.10933 0.10965 0.11396 0.11518 0.11724 Eigenvalues --- 0.11872 0.12134 0.12390 0.12433 0.12741 Eigenvalues --- 0.12798 0.14569 0.17560 0.18500 0.18790 Eigenvalues --- 0.19226 0.19301 0.19415 0.19596 0.19669 Eigenvalues --- 0.20268 0.21208 0.23300 0.23813 0.26768 Eigenvalues --- 0.28455 0.29612 0.31617 0.31925 0.32068 Eigenvalues --- 0.33308 0.34280 0.35336 0.35488 0.35567 Eigenvalues --- 0.35588 0.35671 0.35750 0.35812 0.36246 Eigenvalues --- 0.36438 0.36926 0.38137 0.40924 0.41215 Eigenvalues --- 0.41708 0.41854 0.45508 0.45527 0.45871 Eigenvalues --- 0.45970 0.46709 0.50449 0.50464 0.69143 Eigenvalues --- 0.80551 0.82264 0.83707 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 -0.72483 -0.56421 -0.23797 0.12110 -0.11300 R6 A12 A9 A16 A8 1 0.11021 -0.11011 0.10525 0.08990 -0.06681 RFO step: Lambda0=1.128576392D-05 Lambda=-1.44207933D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14831324 RMS(Int)= 0.01805814 Iteration 2 RMS(Cart)= 0.05610035 RMS(Int)= 0.00164569 Iteration 3 RMS(Cart)= 0.00152740 RMS(Int)= 0.00151831 Iteration 4 RMS(Cart)= 0.00000305 RMS(Int)= 0.00151831 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72435 -0.00022 0.00000 -0.00222 -0.00222 2.72214 R2 2.91067 -0.00022 0.00000 0.00018 0.00018 2.91085 R3 2.07604 -0.00046 0.00000 -0.00462 -0.00462 2.07141 R4 2.06314 0.00023 0.00000 0.00091 0.00091 2.06405 R5 4.05411 -0.00162 0.00000 -0.01690 -0.01497 4.03914 R6 2.38583 -0.00504 0.00000 -0.03098 -0.02973 2.35610 R7 2.33506 -0.00273 0.00000 -0.00859 -0.00905 2.32601 R8 2.01152 -0.00005 0.00000 -0.00062 -0.00062 2.01090 R9 4.05935 -0.00036 0.00000 0.05720 0.05502 4.11437 R10 2.72613 0.00016 0.00000 -0.00106 -0.00106 2.72507 R11 2.19821 -0.00171 0.00000 -0.00294 -0.00325 2.19496 R12 2.65017 0.00003 0.00000 -0.00116 -0.00116 2.64901 R13 2.64573 0.00000 0.00000 0.00015 0.00015 2.64589 R14 2.62356 0.00002 0.00000 0.00081 0.00081 2.62438 R15 2.04607 0.00003 0.00000 0.00018 0.00018 2.04624 R16 2.63000 -0.00005 0.00000 -0.00049 -0.00049 2.62951 R17 2.04782 -0.00000 0.00000 0.00003 0.00003 2.04785 R18 2.62968 0.00003 0.00000 0.00071 0.00071 2.63040 R19 2.04744 -0.00001 0.00000 -0.00005 -0.00005 2.04739 R20 2.62398 -0.00004 0.00000 -0.00064 -0.00064 2.62334 R21 2.04773 -0.00000 0.00000 0.00002 0.00002 2.04775 R22 2.04404 0.00001 0.00000 0.00092 0.00092 2.04495 R23 2.82955 -0.00025 0.00000 -0.00174 -0.00174 2.82781 R24 2.28544 -0.00003 0.00000 -0.00008 -0.00008 2.28536 R25 2.64513 -0.00013 0.00000 -0.00115 -0.00115 2.64397 R26 2.64371 -0.00013 0.00000 0.00001 0.00001 2.64372 R27 2.61949 0.00007 0.00000 0.00069 0.00069 2.62018 R28 2.04525 0.00002 0.00000 0.00015 0.00015 2.04540 R29 2.63336 -0.00001 0.00000 -0.00027 -0.00027 2.63310 R30 2.04723 -0.00000 0.00000 -0.00001 -0.00001 2.04721 R31 2.62787 0.00007 0.00000 0.00056 0.00056 2.62843 R32 2.04765 -0.00001 0.00000 -0.00003 -0.00003 2.04762 R33 2.62694 -0.00003 0.00000 -0.00029 -0.00029 2.62665 R34 2.04701 0.00000 0.00000 0.00001 0.00001 2.04702 R35 2.04523 0.00015 0.00000 0.00078 0.00078 2.04602 A1 1.99730 0.00000 0.00000 -0.00044 -0.00044 1.99685 A2 1.95515 -0.00010 0.00000 -0.00271 -0.00271 1.95244 A3 1.85199 -0.00020 0.00000 -0.00289 -0.00289 1.84909 A4 1.89365 0.00016 0.00000 0.00590 0.00590 1.89955 A5 1.90046 0.00002 0.00000 -0.00155 -0.00155 1.89891 A6 1.85940 0.00012 0.00000 0.00156 0.00156 1.86096 A7 2.45333 -0.00038 0.00000 0.03156 0.01908 2.47242 A8 2.12178 -0.00097 0.00000 -0.00243 -0.01464 2.10714 A9 1.68724 0.00135 0.00000 0.02036 0.01578 1.70302 A10 1.83060 -0.00064 0.00000 -0.00058 0.00149 1.83208 A11 1.66629 0.00011 0.00000 -0.00824 -0.00989 1.65641 A12 2.78572 0.00053 0.00000 0.01057 0.00883 2.79455 A13 1.78835 -0.00025 0.00000 -0.00665 -0.00766 1.78068 A14 2.69704 0.00003 0.00000 0.01244 0.01260 2.70964 A15 1.79650 0.00022 0.00000 -0.00391 -0.00374 1.79276 A16 1.74106 0.00005 0.00000 -0.01511 -0.01624 1.72482 A17 2.37682 -0.00051 0.00000 0.00354 0.00706 2.38388 A18 2.08597 0.00006 0.00000 0.00509 0.00509 2.09105 A19 2.12274 -0.00005 0.00000 -0.00647 -0.00648 2.11626 A20 2.07436 -0.00001 0.00000 0.00144 0.00143 2.07579 A21 2.10243 0.00001 0.00000 -0.00122 -0.00123 2.10120 A22 2.08067 0.00001 0.00000 0.00007 0.00007 2.08074 A23 2.10008 -0.00002 0.00000 0.00116 0.00116 2.10124 A24 2.09925 -0.00001 0.00000 0.00033 0.00033 2.09958 A25 2.08739 0.00001 0.00000 -0.00006 -0.00006 2.08733 A26 2.09654 -0.00000 0.00000 -0.00027 -0.00027 2.09627 A27 2.08766 -0.00000 0.00000 0.00022 0.00022 2.08788 A28 2.09758 -0.00000 0.00000 -0.00003 -0.00003 2.09756 A29 2.09794 0.00000 0.00000 -0.00020 -0.00020 2.09773 A30 2.10137 0.00003 0.00000 -0.00035 -0.00035 2.10102 A31 2.09507 -0.00001 0.00000 -0.00005 -0.00005 2.09503 A32 2.08670 -0.00002 0.00000 0.00038 0.00038 2.08708 A33 2.10115 -0.00002 0.00000 -0.00050 -0.00051 2.10065 A34 2.08097 0.00003 0.00000 -0.00065 -0.00065 2.08032 A35 2.10104 -0.00001 0.00000 0.00115 0.00115 2.10219 A36 2.05780 -0.00059 0.00000 -0.00293 -0.00293 2.05486 A37 2.10310 0.00031 0.00000 0.00089 0.00089 2.10399 A38 2.12221 0.00028 0.00000 0.00211 0.00210 2.12431 A39 2.05877 0.00026 0.00000 0.00326 0.00326 2.06202 A40 2.14670 -0.00045 0.00000 -0.00526 -0.00526 2.14144 A41 2.07772 0.00019 0.00000 0.00200 0.00200 2.07972 A42 2.10300 -0.00011 0.00000 -0.00136 -0.00136 2.10163 A43 2.06562 0.00009 0.00000 0.00147 0.00147 2.06710 A44 2.11456 0.00002 0.00000 -0.00011 -0.00011 2.11446 A45 2.09522 -0.00001 0.00000 0.00010 0.00010 2.09532 A46 2.09301 -0.00000 0.00000 -0.00008 -0.00008 2.09293 A47 2.09496 0.00001 0.00000 -0.00002 -0.00002 2.09494 A48 2.09396 0.00002 0.00000 0.00053 0.00053 2.09449 A49 2.09532 -0.00001 0.00000 -0.00026 -0.00026 2.09506 A50 2.09391 -0.00001 0.00000 -0.00027 -0.00027 2.09364 A51 2.09487 -0.00002 0.00000 -0.00035 -0.00035 2.09452 A52 2.09664 0.00002 0.00000 -0.00007 -0.00007 2.09658 A53 2.09167 0.00000 0.00000 0.00042 0.00042 2.09209 A54 2.10160 -0.00007 0.00000 -0.00092 -0.00093 2.10067 A55 2.10820 -0.00005 0.00000 -0.00142 -0.00142 2.10678 A56 2.07338 0.00012 0.00000 0.00233 0.00233 2.07571 D1 2.26398 -0.00019 0.00000 -0.33929 -0.33867 1.92531 D2 -1.15485 0.00000 0.00000 -0.01313 -0.01375 -1.16860 D3 -1.85438 -0.00005 0.00000 -0.33386 -0.33324 -2.18763 D4 1.00998 0.00014 0.00000 -0.00770 -0.00833 1.00166 D5 0.16800 -0.00007 0.00000 -0.33510 -0.33447 -0.16647 D6 3.03236 0.00011 0.00000 -0.00893 -0.00956 3.02281 D7 -3.00535 0.00007 0.00000 -0.00168 -0.00168 -3.00703 D8 0.14934 0.00007 0.00000 -0.00822 -0.00822 0.14112 D9 1.08054 0.00007 0.00000 -0.00251 -0.00251 1.07803 D10 -2.04796 0.00007 0.00000 -0.00905 -0.00905 -2.05700 D11 -0.93661 -0.00016 0.00000 -0.00671 -0.00671 -0.94332 D12 2.21808 -0.00017 0.00000 -0.01325 -0.01325 2.20483 D13 2.93707 -0.00003 0.00000 0.25207 0.25405 -3.09206 D14 -0.18413 -0.00002 0.00000 0.22073 0.22347 0.03933 D15 0.03247 -0.00000 0.00000 -0.02384 -0.02429 0.00818 D16 -3.08874 0.00000 0.00000 -0.05518 -0.05487 3.13958 D17 -3.00550 -0.00005 0.00000 -0.15472 -0.15065 3.12703 D18 -0.03985 -0.00004 0.00000 0.05545 0.05512 0.01527 D19 -0.01847 0.00006 0.00000 0.00379 0.00438 -0.01409 D20 3.04543 0.00022 0.00000 0.05905 0.05911 3.10454 D21 3.06485 -0.00004 0.00000 0.09175 0.09253 -3.12581 D22 -0.15444 0.00012 0.00000 0.14702 0.14726 -0.00718 D23 0.00537 -0.00005 0.00000 0.01835 0.01704 0.02241 D24 -3.10197 -0.00012 0.00000 -0.00690 -0.00736 -3.10933 D25 -0.74073 0.00008 0.00000 -0.09662 -0.09637 -0.83710 D26 2.38395 0.00006 0.00000 -0.09290 -0.09265 2.29130 D27 2.32302 0.00023 0.00000 -0.04130 -0.04155 2.28147 D28 -0.83548 0.00021 0.00000 -0.03758 -0.03783 -0.87331 D29 0.03035 0.00005 0.00000 -0.05459 -0.05326 -0.02291 D30 3.12175 -0.00004 0.00000 -0.00194 -0.00193 3.11982 D31 -0.02403 -0.00004 0.00000 0.00131 0.00132 -0.02271 D32 -0.00341 -0.00002 0.00000 -0.00548 -0.00548 -0.00889 D33 3.13400 -0.00002 0.00000 -0.00223 -0.00224 3.13177 D34 -3.10870 0.00001 0.00000 0.00301 0.00302 -3.10568 D35 0.03918 0.00002 0.00000 0.00447 0.00448 0.04365 D36 0.01609 -0.00001 0.00000 0.00674 0.00674 0.02283 D37 -3.11922 -0.00000 0.00000 0.00820 0.00820 -3.11102 D38 -0.00858 0.00002 0.00000 0.00096 0.00096 -0.00762 D39 3.13544 0.00001 0.00000 0.00105 0.00104 3.13649 D40 3.13724 0.00003 0.00000 -0.00232 -0.00232 3.13492 D41 -0.00192 0.00001 0.00000 -0.00224 -0.00224 -0.00416 D42 0.00795 -0.00001 0.00000 0.00237 0.00237 0.01031 D43 -3.13816 -0.00002 0.00000 0.00148 0.00148 -3.13668 D44 -3.13609 0.00001 0.00000 0.00229 0.00229 -3.13380 D45 0.00099 0.00000 0.00000 0.00139 0.00140 0.00238 D46 0.00477 -0.00001 0.00000 -0.00110 -0.00110 0.00367 D47 3.13694 -0.00001 0.00000 -0.00258 -0.00258 3.13436 D48 -3.13231 -0.00001 0.00000 -0.00021 -0.00021 -3.13252 D49 -0.00014 -0.00000 0.00000 -0.00169 -0.00169 -0.00183 D50 -0.01691 0.00002 0.00000 -0.00349 -0.00349 -0.02040 D51 3.11833 0.00002 0.00000 -0.00498 -0.00497 3.11335 D52 3.13407 0.00002 0.00000 -0.00202 -0.00202 3.13205 D53 -0.01388 0.00001 0.00000 -0.00351 -0.00350 -0.01738 D54 3.09945 0.00014 0.00000 -0.08387 -0.08387 3.01558 D55 -0.04426 0.00016 0.00000 -0.07988 -0.07988 -0.12414 D56 -0.05539 0.00014 0.00000 -0.07726 -0.07726 -0.13265 D57 3.08409 0.00016 0.00000 -0.07327 -0.07327 3.01082 D58 -3.14016 -0.00000 0.00000 0.00209 0.00210 -3.13806 D59 0.00087 0.00001 0.00000 0.00386 0.00387 0.00475 D60 0.00346 -0.00002 0.00000 -0.00173 -0.00174 0.00172 D61 -3.13869 -0.00001 0.00000 0.00004 0.00004 -3.13865 D62 -3.13916 -0.00002 0.00000 -0.00037 -0.00036 -3.13952 D63 -0.00367 0.00001 0.00000 -0.00250 -0.00249 -0.00616 D64 0.00029 0.00000 0.00000 0.00367 0.00367 0.00396 D65 3.13578 0.00003 0.00000 0.00154 0.00154 3.13732 D66 -0.00427 0.00002 0.00000 -0.00084 -0.00084 -0.00511 D67 3.13802 0.00002 0.00000 -0.00096 -0.00096 3.13706 D68 3.13789 0.00001 0.00000 -0.00267 -0.00267 3.13523 D69 -0.00300 0.00001 0.00000 -0.00279 -0.00278 -0.00579 D70 0.00130 -0.00001 0.00000 0.00153 0.00153 0.00283 D71 -3.13994 -0.00001 0.00000 0.00163 0.00163 -3.13832 D72 -3.14098 -0.00001 0.00000 0.00164 0.00164 -3.13934 D73 0.00095 -0.00000 0.00000 0.00174 0.00174 0.00270 D74 0.00243 -0.00001 0.00000 0.00040 0.00040 0.00284 D75 -3.13885 -0.00001 0.00000 0.00089 0.00089 -3.13796 D76 -3.13951 -0.00001 0.00000 0.00031 0.00031 -3.13920 D77 0.00240 -0.00001 0.00000 0.00079 0.00079 0.00319 D78 -0.00322 0.00001 0.00000 -0.00302 -0.00302 -0.00624 D79 -3.13883 -0.00001 0.00000 -0.00092 -0.00091 -3.13975 D80 3.13806 0.00001 0.00000 -0.00351 -0.00350 3.13455 D81 0.00244 -0.00001 0.00000 -0.00140 -0.00140 0.00105 Item Value Threshold Converged? Maximum Force 0.005044 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.825637 0.001800 NO RMS Displacement 0.201479 0.001200 NO Predicted change in Energy=-5.780635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235975 -0.050918 -0.180967 2 7 0 0.725633 0.005687 1.172564 3 6 0 2.285094 0.862663 2.356723 4 6 0 2.105985 0.416140 3.489676 5 7 0 0.331348 -0.815291 3.216610 6 7 0 0.172469 -0.648932 2.078094 7 6 0 2.407721 0.232554 4.887799 8 6 0 3.712403 -0.095342 5.281903 9 6 0 4.022227 -0.249551 6.626850 10 6 0 3.041824 -0.071054 7.598011 11 6 0 1.743375 0.251389 7.213854 12 6 0 1.422865 0.390777 5.870360 13 1 0 0.408116 0.615730 5.569169 14 1 0 0.973157 0.385291 7.964234 15 1 0 3.286674 -0.187361 8.646988 16 1 0 5.033948 -0.507814 6.916803 17 1 0 4.475568 -0.227828 4.525240 18 1 0 2.724384 1.402499 1.551766 19 6 0 0.408881 -1.420820 -0.863731 20 6 0 0.089893 -1.517045 -2.322580 21 6 0 0.388485 -2.712142 -2.986018 22 6 0 0.116542 -2.851052 -4.338512 23 6 0 -0.463253 -1.799492 -5.045304 24 6 0 -0.766636 -0.608003 -4.394978 25 6 0 -0.488403 -0.464866 -3.040689 26 1 0 -0.733383 0.469483 -2.551580 27 1 0 -1.220500 0.209549 -4.941802 28 1 0 -0.678464 -1.909392 -6.101571 29 1 0 0.354934 -3.778512 -4.845081 30 1 0 0.833127 -3.519475 -2.418526 31 8 0 0.783704 -2.380407 -0.230285 32 1 0 -0.816812 0.247084 -0.247054 33 1 0 0.807388 0.694721 -0.738207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.440492 0.000000 3 C 3.387240 2.137419 0.000000 4 C 4.145926 2.728159 1.230872 0.000000 5 N 3.483805 2.237765 2.715155 2.177229 0.000000 6 N 2.337736 1.246796 2.612612 2.620196 1.161523 7 C 5.521705 4.084587 2.611210 1.442045 2.863944 8 C 6.475374 5.081108 3.392883 2.460543 4.026822 9 C 7.792402 6.378237 4.742218 3.735905 5.056915 10 C 8.269565 6.830593 5.377320 4.241647 5.205502 11 C 7.552948 6.131341 4.925326 3.745415 4.371451 12 C 6.182424 4.764841 3.648528 2.476883 3.112619 13 H 5.791210 4.450067 3.728784 2.692003 2.754677 14 H 8.190118 6.806772 5.778689 4.615834 4.938953 15 H 9.341208 7.903367 6.455474 5.325045 6.214278 16 H 8.579489 7.198717 5.498065 4.601288 5.991695 17 H 6.336705 5.035571 3.269527 2.664960 4.385452 18 H 3.362583 2.467768 1.064121 2.260711 3.662912 19 C 1.540355 2.506343 4.371018 5.020631 4.125755 20 C 2.599495 3.865089 5.690150 6.448578 5.588684 21 C 3.869584 4.979365 6.702332 7.393955 6.486440 22 C 5.014000 6.237301 7.957417 8.712805 7.827537 23 C 5.216148 6.582857 8.332496 9.184546 8.358185 24 C 4.367317 5.796637 7.553899 8.453909 7.693166 25 C 2.978940 4.409854 6.211818 7.081857 6.320489 26 H 2.613479 4.026547 5.775572 6.675449 6.004690 27 H 4.985450 6.419850 8.123067 9.066311 8.367689 28 H 6.272453 7.651932 9.381349 10.254427 9.436380 29 H 5.971856 7.118261 8.782484 9.493654 8.589069 30 H 4.170628 5.033314 6.641863 7.212217 6.270498 31 O 2.393524 2.768539 4.411835 4.838100 3.812519 32 H 1.096145 2.110148 4.096391 4.747049 3.800511 33 H 1.092248 2.032854 3.433717 4.431586 4.259968 6 7 8 9 10 6 N 0.000000 7 C 3.697000 0.000000 8 C 4.806452 1.401795 0.000000 9 C 5.972547 2.421436 1.388760 0.000000 10 C 6.247930 2.799914 2.411354 1.391476 0.000000 11 C 5.445581 2.419141 2.780239 2.405968 1.391947 12 C 4.126229 1.400144 2.413416 2.781902 2.412281 13 H 3.720551 2.146976 3.392117 3.863832 3.394745 14 H 6.029707 3.397905 3.863855 3.389461 2.149826 15 H 7.284345 3.883348 3.393157 2.150782 1.083434 16 H 6.860539 3.400304 2.142314 1.083675 2.150200 17 H 4.968150 2.149277 1.082826 2.150059 3.394426 18 H 3.316272 3.549389 4.139279 5.492735 6.231309 19 C 3.050579 6.309445 7.102039 8.398627 8.964114 20 C 4.486242 7.773222 8.542364 9.857083 10.450977 21 C 5.472543 8.645550 9.287335 10.567671 11.226631 22 C 6.784195 9.994146 10.633746 11.927336 12.600249 23 C 7.243668 10.537468 11.269047 12.600040 13.233536 24 C 6.540967 9.846472 10.675515 12.022578 12.594621 25 C 5.164550 8.469643 9.329998 10.670213 11.216040 26 H 4.848226 8.078800 9.024826 10.362258 10.842443 27 H 7.208071 10.477861 11.355643 12.709471 13.247380 28 H 8.319841 11.613729 12.335070 13.669830 14.314279 29 H 7.599863 10.725276 11.286902 12.550211 13.258778 30 H 5.375506 8.362980 8.905701 10.133192 10.821320 31 O 2.949615 5.971581 6.647030 7.877111 8.468438 32 H 2.681014 6.063377 7.155446 8.421015 8.748448 33 H 3.184348 5.867418 6.730901 8.091408 8.664389 11 12 13 14 15 11 C 0.000000 12 C 1.388212 0.000000 13 H 2.149570 1.082143 0.000000 14 H 1.083621 2.141629 2.471581 0.000000 15 H 2.151312 3.393772 4.289991 2.479201 0.000000 16 H 3.390058 3.865544 4.947402 4.287746 2.479757 17 H 3.863052 3.392789 4.283169 4.946663 4.289978 18 H 5.860604 4.622530 4.703576 6.724675 7.292873 19 C 8.356107 7.046845 6.747572 9.028478 10.012836 20 C 9.838950 8.517092 8.181057 10.498456 11.502995 21 C 10.707737 9.441053 9.179670 11.394909 12.251565 22 C 12.071822 10.790598 10.500749 12.750109 13.629681 23 C 12.623877 11.291874 10.920604 13.269688 14.287749 24 C 11.908135 10.543653 10.107511 12.520528 13.663789 25 C 10.519007 9.153790 8.723594 11.134059 12.285358 26 H 10.076983 8.693944 8.201887 10.653718 11.916384 27 H 12.511845 11.132074 10.644147 13.092318 14.322268 28 H 13.705284 12.370670 11.990123 14.347135 15.369050 29 H 12.790066 11.547473 11.303486 13.483249 14.266303 30 H 10.384156 9.183871 9.004655 11.093624 11.813910 31 O 7.953774 6.730962 6.538468 8.650730 9.480521 32 H 7.887948 6.516100 5.955233 8.405257 9.804658 33 H 8.019219 6.644121 6.320493 8.709518 9.747143 16 17 18 19 20 16 H 0.000000 17 H 2.471791 0.000000 18 H 6.145486 3.816564 0.000000 19 C 9.097336 6.855814 4.378048 0.000000 20 C 10.527508 8.233399 5.520401 1.496414 0.000000 21 C 11.158192 8.904777 6.555774 2.484357 1.399130 22 C 12.504150 10.220006 7.719386 3.768970 2.417492 23 C 13.227987 10.883813 7.995943 4.288305 2.792663 24 C 12.712717 10.353527 7.182833 3.809490 2.419676 25 C 11.386389 9.052098 5.907596 2.541282 1.398995 26 H 11.129576 8.814805 5.446477 2.779720 2.162525 27 H 13.426065 11.057186 7.691012 4.684405 3.399791 28 H 14.285451 11.929828 9.006750 5.371777 3.876219 29 H 13.074118 10.834662 8.566027 4.627394 3.398160 30 H 10.670771 8.504010 6.600446 2.646077 2.138066 31 O 8.523616 6.393627 4.610024 1.209361 2.367376 32 H 9.280199 7.142102 4.136521 2.159749 2.870901 33 H 8.826611 6.481551 3.069168 2.156404 2.813707 21 22 23 24 25 21 C 0.000000 22 C 1.386539 0.000000 23 C 2.408120 1.393375 0.000000 24 C 2.783321 2.411320 1.390904 0.000000 25 C 2.412917 2.782838 2.408389 1.389964 0.000000 26 H 3.401479 3.865417 3.382289 2.135462 1.082705 27 H 3.866549 3.393953 2.149507 1.083236 2.145934 28 H 3.389610 2.151077 1.083556 2.147987 3.389951 29 H 2.143452 1.083339 2.150822 3.393028 3.866173 30 H 1.082377 2.155605 3.396896 3.865524 3.385877 31 O 2.803625 4.188573 5.007671 4.784312 3.631243 32 H 4.208525 5.216285 5.228449 4.235441 2.901572 33 H 4.103029 5.100194 5.136800 4.188868 2.885333 26 27 28 29 30 26 H 0.000000 27 H 2.453164 0.000000 28 H 4.273698 2.475636 0.000000 29 H 4.948741 4.289053 2.477960 0.000000 30 H 4.287591 4.948729 4.294426 2.486753 0.000000 31 O 3.976410 5.737865 6.068920 4.840959 2.467451 32 H 2.316734 4.712221 6.240584 6.222561 4.650221 33 H 2.390194 4.692327 6.144496 6.089412 4.536913 31 32 33 31 O 0.000000 32 H 3.076629 0.000000 33 H 3.116882 1.754889 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520107 -0.968478 -0.219012 2 7 0 0.095156 -0.761803 -0.176366 3 6 0 -1.599796 -0.500106 -1.451989 4 6 0 -2.546550 -0.312086 -0.688217 5 7 0 -1.590803 -0.455220 1.262779 6 7 0 -0.498183 -0.636930 0.913063 7 6 0 -3.921117 -0.038206 -0.349024 8 6 0 -4.596274 1.018422 -0.975706 9 6 0 -5.927754 1.276727 -0.677219 10 6 0 -6.608094 0.482880 0.241013 11 6 0 -5.943129 -0.566011 0.869636 12 6 0 -4.607562 -0.819545 0.588369 13 1 0 -4.082355 -1.618186 1.095680 14 1 0 -6.464631 -1.184222 1.590806 15 1 0 -7.648124 0.683267 0.469078 16 1 0 -6.435810 2.099852 -1.165786 17 1 0 -4.067133 1.631371 -1.694604 18 1 0 -1.050778 -0.611246 -2.356744 19 6 0 2.352536 0.234061 0.264365 20 6 0 3.837058 0.169579 0.087474 21 6 0 4.586863 1.314112 0.379708 22 6 0 5.965109 1.307912 0.228419 23 6 0 6.613665 0.155710 -0.211240 24 6 0 5.878199 -0.988475 -0.502003 25 6 0 4.495807 -0.981694 -0.357280 26 1 0 3.940753 -1.882513 -0.586826 27 1 0 6.380741 -1.886323 -0.840708 28 1 0 7.691062 0.150193 -0.326476 29 1 0 6.537318 2.199967 0.453005 30 1 0 4.065550 2.197370 0.725583 31 8 0 1.813962 1.189261 0.774351 32 1 0 1.820806 -1.857568 0.347232 33 1 0 1.763311 -1.167198 -1.265132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5095326 0.1033826 0.1019764 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1289.4816778136 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.33D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 4.32D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.952710 -0.303874 0.001627 -0.001673 Ang= -35.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082082566 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0040 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 0.002245200 0.000576234 -0.002887396 2 7 0.000829609 0.004839317 -0.008998474 3 6 0.001790259 -0.000580314 -0.003395109 4 6 -0.000531031 -0.000194427 0.003005982 5 7 -0.000928344 -0.001041613 0.002086109 6 7 -0.001479369 -0.004796617 0.010305498 7 6 -0.001058506 -0.000603731 -0.000264616 8 6 0.000091062 0.000466112 0.000033928 9 6 0.000105011 0.000048328 -0.000173724 10 6 -0.000138716 0.000022312 0.000025215 11 6 0.000093061 -0.000134924 0.000101868 12 6 -0.000113921 -0.000064278 0.000241933 13 1 0.000275440 0.000125480 0.000182842 14 1 -0.000006827 -0.000033095 0.000003519 15 1 0.000005204 -0.000026276 0.000006524 16 1 0.000003614 0.000028343 -0.000012777 17 1 0.000022891 -0.000116895 0.000098883 18 1 -0.000440833 0.000620150 0.000106742 19 6 -0.000682031 0.000523181 -0.000171603 20 6 0.000314758 0.000392034 0.000140918 21 6 -0.000461595 -0.000214122 -0.000078048 22 6 0.000075898 -0.000047242 0.000084820 23 6 -0.000020004 0.000077776 0.000002636 24 6 -0.000059605 -0.000067416 -0.000037675 25 6 0.000191722 0.000076937 -0.000188795 26 1 0.000021644 -0.000158867 -0.000237361 27 1 0.000019761 0.000003245 -0.000007101 28 1 0.000020344 0.000006446 -0.000009147 29 1 -0.000030612 -0.000011982 -0.000003701 30 1 0.000029468 0.000028555 0.000006315 31 8 0.000516071 -0.000080078 0.000355507 32 1 -0.000341808 0.000322209 0.000434874 33 1 -0.000357817 0.000015218 -0.000758588 ------------------------------------------------------------------- Cartesian Forces: Max 0.010305498 RMS 0.001701534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012445562 RMS 0.001158840 Search for a saddle point. Step number 24 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07470 -0.00053 0.00201 0.00255 0.00325 Eigenvalues --- 0.00346 0.00698 0.01208 0.01455 0.01580 Eigenvalues --- 0.01687 0.01700 0.01752 0.01779 0.01945 Eigenvalues --- 0.02170 0.02184 0.02285 0.02344 0.02433 Eigenvalues --- 0.02473 0.02500 0.02625 0.02697 0.02796 Eigenvalues --- 0.02815 0.02828 0.02847 0.03194 0.03412 Eigenvalues --- 0.04594 0.05273 0.05471 0.10095 0.10762 Eigenvalues --- 0.10933 0.10976 0.11396 0.11528 0.11871 Eigenvalues --- 0.12073 0.12189 0.12392 0.12433 0.12742 Eigenvalues --- 0.12800 0.14741 0.17567 0.18513 0.18823 Eigenvalues --- 0.19237 0.19303 0.19417 0.19596 0.19669 Eigenvalues --- 0.20271 0.21218 0.23338 0.24003 0.26777 Eigenvalues --- 0.28456 0.29632 0.31629 0.31927 0.32072 Eigenvalues --- 0.33317 0.34281 0.35336 0.35488 0.35567 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36247 Eigenvalues --- 0.36438 0.36927 0.38138 0.40924 0.41215 Eigenvalues --- 0.41717 0.41855 0.45508 0.45527 0.45871 Eigenvalues --- 0.45970 0.47011 0.50449 0.50464 0.69170 Eigenvalues --- 0.80591 0.82267 0.83797 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 -0.72488 -0.56423 -0.23674 0.12134 -0.11250 A12 R6 A9 A16 A8 1 -0.11159 0.10983 0.10595 0.08885 -0.06591 RFO step: Lambda0=1.363258046D-06 Lambda=-9.52716079D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13944360 RMS(Int)= 0.01955776 Iteration 2 RMS(Cart)= 0.06592317 RMS(Int)= 0.00182488 Iteration 3 RMS(Cart)= 0.00231272 RMS(Int)= 0.00170896 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00170896 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00170896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72214 0.00259 0.00000 -0.00005 -0.00005 2.72209 R2 2.91085 -0.00041 0.00000 -0.00268 -0.00268 2.90817 R3 2.07141 0.00039 0.00000 0.00222 0.00222 2.07363 R4 2.06405 0.00021 0.00000 0.00035 0.00035 2.06440 R5 4.03914 0.00033 0.00000 -0.00081 0.00154 4.04068 R6 2.35610 0.01245 0.00000 0.03598 0.03735 2.39345 R7 2.32601 0.00420 0.00000 0.00395 0.00354 2.32955 R8 2.01090 0.00005 0.00000 0.00025 0.00025 2.01115 R9 4.11437 -0.00007 0.00000 0.03326 0.03067 4.14503 R10 2.72507 0.00012 0.00000 -0.00409 -0.00409 2.72098 R11 2.19496 0.00118 0.00000 -0.00195 -0.00243 2.19253 R12 2.64901 0.00011 0.00000 0.00051 0.00051 2.64952 R13 2.64589 0.00029 0.00000 0.00081 0.00081 2.64670 R14 2.62438 -0.00014 0.00000 -0.00032 -0.00032 2.62406 R15 2.04624 -0.00004 0.00000 -0.00008 -0.00008 2.04616 R16 2.62951 0.00001 0.00000 0.00006 0.00006 2.62957 R17 2.04785 -0.00001 0.00000 -0.00000 -0.00000 2.04785 R18 2.63040 -0.00013 0.00000 -0.00008 -0.00008 2.63031 R19 2.04739 0.00001 0.00000 -0.00000 -0.00000 2.04739 R20 2.62334 0.00011 0.00000 -0.00002 -0.00002 2.62332 R21 2.04775 0.00000 0.00000 0.00003 0.00003 2.04778 R22 2.04495 -0.00028 0.00000 -0.00038 -0.00038 2.04458 R23 2.82781 0.00029 0.00000 -0.00047 -0.00047 2.82734 R24 2.28536 0.00041 0.00000 0.00145 0.00145 2.28681 R25 2.64397 0.00015 0.00000 0.00090 0.00090 2.64488 R26 2.64372 0.00016 0.00000 0.00019 0.00019 2.64390 R27 2.62018 -0.00008 0.00000 -0.00061 -0.00061 2.61957 R28 2.04540 -0.00001 0.00000 -0.00007 -0.00007 2.04532 R29 2.63310 -0.00003 0.00000 0.00029 0.00029 2.63339 R30 2.04721 0.00001 0.00000 0.00001 0.00001 2.04722 R31 2.62843 -0.00010 0.00000 -0.00034 -0.00034 2.62808 R32 2.04762 0.00000 0.00000 0.00002 0.00002 2.04765 R33 2.62665 0.00005 0.00000 0.00017 0.00017 2.62682 R34 2.04702 -0.00000 0.00000 -0.00003 -0.00003 2.04699 R35 2.04602 -0.00025 0.00000 -0.00056 -0.00056 2.04545 A1 1.99685 -0.00060 0.00000 0.00070 0.00069 1.99754 A2 1.95244 -0.00041 0.00000 -0.00806 -0.00806 1.94437 A3 1.84909 0.00093 0.00000 0.00244 0.00242 1.85151 A4 1.89955 0.00045 0.00000 0.00095 0.00094 1.90049 A5 1.89891 -0.00014 0.00000 0.00845 0.00843 1.90734 A6 1.86096 -0.00021 0.00000 -0.00430 -0.00430 1.85666 A7 2.47242 -0.00130 0.00000 -0.01019 -0.02368 2.44873 A8 2.10714 0.00442 0.00000 0.01024 -0.00457 2.10257 A9 1.70302 -0.00314 0.00000 -0.00903 -0.01429 1.68873 A10 1.83208 0.00116 0.00000 0.01358 0.01535 1.84744 A11 1.65641 -0.00062 0.00000 0.00186 -0.00134 1.65507 A12 2.79455 -0.00054 0.00000 -0.01387 -0.01677 2.77778 A13 1.78068 0.00135 0.00000 -0.00620 -0.00688 1.77380 A14 2.70964 -0.00025 0.00000 0.02365 0.02397 2.73360 A15 1.79276 -0.00110 0.00000 -0.01760 -0.01728 1.77548 A16 1.72482 -0.00116 0.00000 -0.00776 -0.00924 1.71558 A17 2.38388 0.00179 0.00000 0.00894 0.01305 2.39693 A18 2.09105 -0.00072 0.00000 -0.00208 -0.00209 2.08897 A19 2.11626 0.00100 0.00000 0.00298 0.00297 2.11923 A20 2.07579 -0.00028 0.00000 -0.00097 -0.00098 2.07481 A21 2.10120 0.00019 0.00000 0.00079 0.00079 2.10200 A22 2.08074 0.00002 0.00000 0.00010 0.00010 2.08083 A23 2.10124 -0.00021 0.00000 -0.00089 -0.00089 2.10035 A24 2.09958 0.00002 0.00000 0.00006 0.00006 2.09964 A25 2.08733 -0.00003 0.00000 -0.00022 -0.00022 2.08711 A26 2.09627 0.00000 0.00000 0.00017 0.00017 2.09644 A27 2.08788 -0.00003 0.00000 -0.00051 -0.00051 2.08737 A28 2.09756 0.00001 0.00000 0.00032 0.00032 2.09788 A29 2.09773 0.00002 0.00000 0.00019 0.00019 2.09793 A30 2.10102 0.00004 0.00000 0.00066 0.00066 2.10168 A31 2.09503 -0.00003 0.00000 -0.00005 -0.00005 2.09497 A32 2.08708 -0.00002 0.00000 -0.00060 -0.00060 2.08648 A33 2.10065 0.00005 0.00000 0.00005 0.00005 2.10070 A34 2.08032 0.00007 0.00000 0.00090 0.00090 2.08122 A35 2.10219 -0.00013 0.00000 -0.00095 -0.00095 2.10124 A36 2.05486 0.00102 0.00000 0.00689 0.00689 2.06175 A37 2.10399 -0.00083 0.00000 -0.00655 -0.00656 2.09743 A38 2.12431 -0.00019 0.00000 -0.00038 -0.00039 2.12393 A39 2.06202 -0.00054 0.00000 -0.00132 -0.00132 2.06070 A40 2.14144 0.00083 0.00000 0.00261 0.00261 2.14405 A41 2.07972 -0.00029 0.00000 -0.00129 -0.00129 2.07843 A42 2.10163 0.00019 0.00000 0.00090 0.00090 2.10253 A43 2.06710 -0.00012 0.00000 -0.00120 -0.00120 2.06590 A44 2.11446 -0.00007 0.00000 0.00030 0.00030 2.11476 A45 2.09532 -0.00001 0.00000 -0.00015 -0.00015 2.09517 A46 2.09293 0.00001 0.00000 0.00022 0.00022 2.09315 A47 2.09494 -0.00001 0.00000 -0.00007 -0.00007 2.09487 A48 2.09449 -0.00003 0.00000 -0.00015 -0.00015 2.09433 A49 2.09506 0.00002 0.00000 0.00006 0.00006 2.09513 A50 2.09364 0.00002 0.00000 0.00009 0.00009 2.09372 A51 2.09452 0.00006 0.00000 0.00010 0.00010 2.09462 A52 2.09658 -0.00003 0.00000 0.00003 0.00003 2.09661 A53 2.09209 -0.00002 0.00000 -0.00013 -0.00013 2.09196 A54 2.10067 0.00008 0.00000 0.00061 0.00061 2.10128 A55 2.10678 0.00010 0.00000 0.00087 0.00087 2.10765 A56 2.07571 -0.00018 0.00000 -0.00146 -0.00146 2.07424 D1 1.92531 0.00004 0.00000 -0.32061 -0.32002 1.60529 D2 -1.16860 0.00043 0.00000 0.02949 0.02890 -1.13970 D3 -2.18763 -0.00016 0.00000 -0.32541 -0.32482 -2.51244 D4 1.00166 0.00023 0.00000 0.02469 0.02410 1.02576 D5 -0.16647 -0.00007 0.00000 -0.33323 -0.33264 -0.49911 D6 3.02281 0.00032 0.00000 0.01687 0.01628 3.03909 D7 -3.00703 -0.00034 0.00000 0.00789 0.00788 -2.99915 D8 0.14112 -0.00041 0.00000 0.01400 0.01399 0.15511 D9 1.07803 0.00028 0.00000 0.01732 0.01733 1.09536 D10 -2.05700 0.00021 0.00000 0.02343 0.02343 -2.03357 D11 -0.94332 0.00035 0.00000 0.01732 0.01733 -0.92599 D12 2.20483 0.00029 0.00000 0.02343 0.02343 2.22826 D13 -3.09206 -0.00003 0.00000 0.26319 0.26083 -2.83123 D14 0.03933 0.00010 0.00000 0.31753 0.31733 0.35667 D15 0.00818 -0.00024 0.00000 -0.04001 -0.03972 -0.03154 D16 3.13958 -0.00011 0.00000 0.01433 0.01678 -3.12683 D17 3.12703 -0.00007 0.00000 -0.15593 -0.15720 2.96983 D18 0.01527 0.00021 0.00000 0.06336 0.06406 0.07933 D19 -0.01409 0.00015 0.00000 0.01728 0.01735 0.00326 D20 3.10454 0.00018 0.00000 0.00165 0.00148 3.10602 D21 -3.12581 -0.00028 0.00000 -0.14311 -0.14252 3.01486 D22 -0.00718 -0.00025 0.00000 -0.15874 -0.15839 -0.16556 D23 0.02241 -0.00014 0.00000 0.00470 0.00492 0.02733 D24 -3.10933 -0.00015 0.00000 0.01086 0.01080 -3.09853 D25 -0.83710 0.00019 0.00000 -0.04863 -0.04853 -0.88563 D26 2.29130 0.00009 0.00000 -0.05533 -0.05523 2.23608 D27 2.28147 0.00023 0.00000 -0.06425 -0.06435 2.21712 D28 -0.87331 0.00013 0.00000 -0.07095 -0.07105 -0.94436 D29 -0.02291 -0.00011 0.00000 -0.05402 -0.05482 -0.07773 D30 3.11982 -0.00001 0.00000 -0.00292 -0.00291 3.11692 D31 -0.02271 -0.00008 0.00000 -0.00523 -0.00523 -0.02793 D32 -0.00889 0.00008 0.00000 0.00360 0.00359 -0.00529 D33 3.13177 0.00002 0.00000 0.00128 0.00128 3.13304 D34 -3.10568 -0.00002 0.00000 0.00197 0.00198 -3.10370 D35 0.04365 -0.00003 0.00000 0.00216 0.00217 0.04582 D36 0.02283 -0.00013 0.00000 -0.00467 -0.00467 0.01816 D37 -3.11102 -0.00014 0.00000 -0.00449 -0.00449 -3.11551 D38 -0.00762 0.00002 0.00000 -0.00055 -0.00054 -0.00817 D39 3.13649 -0.00002 0.00000 -0.00058 -0.00058 3.13591 D40 3.13492 0.00008 0.00000 0.00180 0.00180 3.13672 D41 -0.00416 0.00004 0.00000 0.00177 0.00177 -0.00239 D42 0.01031 -0.00006 0.00000 -0.00148 -0.00148 0.00884 D43 -3.13668 -0.00004 0.00000 -0.00115 -0.00115 -3.13784 D44 -3.13380 -0.00002 0.00000 -0.00145 -0.00145 -3.13525 D45 0.00238 -0.00000 0.00000 -0.00112 -0.00112 0.00126 D46 0.00367 0.00001 0.00000 0.00040 0.00040 0.00407 D47 3.13436 0.00004 0.00000 0.00101 0.00101 3.13537 D48 -3.13252 -0.00001 0.00000 0.00008 0.00008 -3.13244 D49 -0.00183 0.00002 0.00000 0.00068 0.00068 -0.00114 D50 -0.02040 0.00009 0.00000 0.00270 0.00270 -0.01770 D51 3.11335 0.00010 0.00000 0.00252 0.00252 3.11588 D52 3.13205 0.00005 0.00000 0.00209 0.00209 3.13414 D53 -0.01738 0.00006 0.00000 0.00191 0.00192 -0.01547 D54 3.01558 0.00040 0.00000 0.07680 0.07681 3.09239 D55 -0.12414 0.00032 0.00000 0.07203 0.07204 -0.05210 D56 -0.13265 0.00046 0.00000 0.07059 0.07058 -0.06206 D57 3.01082 0.00039 0.00000 0.06582 0.06581 3.07663 D58 -3.13806 -0.00004 0.00000 -0.00275 -0.00274 -3.14080 D59 0.00475 -0.00006 0.00000 -0.00413 -0.00412 0.00062 D60 0.00172 0.00004 0.00000 0.00185 0.00185 0.00358 D61 -3.13865 0.00002 0.00000 0.00047 0.00047 -3.13818 D62 -3.13952 0.00004 0.00000 0.00119 0.00119 -3.13833 D63 -0.00616 0.00005 0.00000 0.00348 0.00349 -0.00268 D64 0.00396 -0.00003 0.00000 -0.00363 -0.00363 0.00033 D65 3.13732 -0.00002 0.00000 -0.00133 -0.00133 3.13599 D66 -0.00511 -0.00001 0.00000 0.00080 0.00080 -0.00431 D67 3.13706 -0.00000 0.00000 0.00111 0.00111 3.13817 D68 3.13523 0.00001 0.00000 0.00222 0.00222 3.13745 D69 -0.00579 0.00002 0.00000 0.00253 0.00253 -0.00326 D70 0.00283 -0.00001 0.00000 -0.00172 -0.00172 0.00111 D71 -3.13832 -0.00001 0.00000 -0.00159 -0.00159 -3.13991 D72 -3.13934 -0.00002 0.00000 -0.00202 -0.00202 -3.14136 D73 0.00270 -0.00002 0.00000 -0.00190 -0.00190 0.00080 D74 0.00284 0.00002 0.00000 -0.00006 -0.00006 0.00278 D75 -3.13796 0.00000 0.00000 -0.00069 -0.00069 -3.13864 D76 -3.13920 0.00001 0.00000 -0.00018 -0.00018 -3.13939 D77 0.00319 -0.00000 0.00000 -0.00081 -0.00081 0.00238 D78 -0.00624 0.00001 0.00000 0.00275 0.00275 -0.00349 D79 -3.13975 -0.00001 0.00000 0.00048 0.00049 -3.13926 D80 3.13455 0.00002 0.00000 0.00338 0.00338 3.13793 D81 0.00105 0.00001 0.00000 0.00111 0.00111 0.00216 Item Value Threshold Converged? Maximum Force 0.012446 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.642176 0.001800 NO RMS Displacement 0.199251 0.001200 NO Predicted change in Energy=-7.671285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029224 0.093039 -0.160595 2 7 0 0.461499 0.251308 1.204334 3 6 0 2.130572 0.974766 2.328100 4 6 0 2.011172 0.492737 3.456396 5 7 0 0.169716 -0.679897 3.243735 6 7 0 -0.038770 -0.462426 2.123294 7 6 0 2.373017 0.223953 4.823904 8 6 0 3.660416 -0.244334 5.122400 9 6 0 4.035390 -0.480708 6.438342 10 6 0 3.139345 -0.245737 7.476698 11 6 0 1.859176 0.218325 7.188243 12 6 0 1.472313 0.442283 5.873982 13 1 0 0.469543 0.780296 5.648582 14 1 0 1.153794 0.398168 7.990967 15 1 0 3.434807 -0.427420 8.503111 16 1 0 5.032223 -0.847638 6.652904 17 1 0 4.358634 -0.422663 4.314250 18 1 0 2.515642 1.576489 1.539247 19 6 0 0.372666 -1.271716 -0.783343 20 6 0 0.130761 -1.459775 -2.247796 21 6 0 0.499329 -2.680504 -2.824756 22 6 0 0.298549 -2.907655 -4.177416 23 6 0 -0.278553 -1.919524 -4.972696 24 6 0 -0.652238 -0.704040 -4.409611 25 6 0 -0.447168 -0.473330 -3.054261 26 1 0 -0.747134 0.478577 -2.635335 27 1 0 -1.103512 0.064508 -5.025286 28 1 0 -0.436915 -2.097708 -6.029716 29 1 0 0.590023 -3.854594 -4.615576 30 1 0 0.942457 -3.436536 -2.189531 31 8 0 0.812731 -2.162238 -0.092164 32 1 0 -1.049211 0.268539 -0.262031 33 1 0 0.524768 0.883730 -0.728618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.440466 0.000000 3 C 3.374420 2.138234 0.000000 4 C 4.143731 2.744368 1.232745 0.000000 5 N 3.493799 2.260849 2.724197 2.193458 0.000000 6 N 2.351450 1.266560 2.610270 2.625217 1.160236 7 C 5.509604 4.093401 2.617544 1.439880 2.858043 8 C 6.419456 5.082319 3.410974 2.457406 3.987992 9 C 7.741094 6.379921 4.758238 3.733237 5.018827 10 C 8.253234 6.838162 5.386586 4.240394 5.188946 11 C 7.574288 6.145059 4.926140 3.745008 4.384087 12 C 6.214547 4.781613 3.645562 2.477425 3.142331 13 H 5.866238 4.475627 3.717854 2.695365 2.829373 14 H 8.234424 6.823432 5.775347 4.615883 4.966573 15 H 9.323555 7.910333 6.465131 5.323791 6.195611 16 H 8.505213 7.196257 5.517669 4.597936 5.940921 17 H 6.247719 5.031250 3.295734 2.661663 4.331190 18 H 3.357434 2.467342 1.064254 2.259307 3.674224 19 C 1.538936 2.505664 4.221136 4.875796 4.075389 20 C 2.603449 3.867091 5.555632 6.315541 5.546768 21 C 3.874441 4.983023 6.524865 7.197777 6.398254 22 C 5.021110 6.242502 7.794307 8.530582 7.749386 23 C 5.225078 6.589073 8.214767 9.061536 8.321499 24 C 4.376512 5.802540 7.480585 8.390476 7.697395 25 C 2.986808 4.414341 6.140971 7.026050 6.331506 26 H 2.622157 4.031811 5.758739 6.687125 6.061859 27 H 4.994910 6.425910 8.084563 9.045639 8.399522 28 H 6.281978 7.658754 9.267425 10.133601 9.400803 29 H 5.978725 7.123643 8.597129 9.277698 8.486702 30 H 4.172347 5.034862 6.424966 6.961166 6.141381 31 O 2.388481 2.762150 4.175544 4.591016 3.706618 32 H 1.097320 2.105414 4.161556 4.821090 3.830889 33 H 1.092431 2.034764 3.454043 4.458320 4.283757 6 7 8 9 10 6 N 0.000000 7 C 3.685258 0.000000 8 C 4.767198 1.402066 0.000000 9 C 5.934539 2.422075 1.388590 0.000000 10 C 6.229470 2.800925 2.411272 1.391507 0.000000 11 C 5.451544 2.419538 2.779609 2.405599 1.391902 12 C 4.143613 1.400571 2.413320 2.782047 2.412689 13 H 3.772320 2.147748 3.392403 3.863822 3.394494 14 H 6.049167 3.398109 3.863242 3.389198 2.149768 15 H 7.264229 3.884360 3.393173 2.151002 1.083434 16 H 6.810340 3.400725 2.142026 1.083674 2.150327 17 H 4.913149 2.149543 1.082782 2.149331 3.393972 18 H 3.320137 3.555090 4.179101 5.526556 6.242021 19 C 3.045122 6.138374 6.836857 8.135968 8.771283 20 C 4.486633 7.607337 8.261691 9.573594 10.251402 21 C 5.449093 8.393364 8.892957 10.156172 10.909524 22 C 6.766969 9.753673 10.241191 11.512965 12.287159 23 C 7.248013 10.372978 10.965067 12.283814 13.018102 24 C 6.566092 9.760693 10.472322 11.819552 12.484809 25 C 5.193649 8.396733 9.153276 10.497757 11.127262 26 H 4.902226 8.089525 8.951623 10.301669 10.857373 27 H 7.246623 10.445967 11.214541 12.574592 13.205972 28 H 8.324917 11.449318 12.024675 13.344238 14.094064 29 H 7.570637 10.436349 10.830025 12.059965 12.874236 30 H 5.329972 8.039524 8.428629 9.630335 10.413621 31 O 2.919360 5.682967 6.243343 7.473994 8.147010 32 H 2.691668 6.130282 7.171870 8.444498 8.814556 33 H 3.203609 5.889128 6.733441 8.096387 8.685558 11 12 13 14 15 11 C 0.000000 12 C 1.388202 0.000000 13 H 2.148824 1.081944 0.000000 14 H 1.083639 2.141268 2.470018 0.000000 15 H 2.151389 3.394125 4.289487 2.479296 0.000000 16 H 3.389851 3.865693 4.947411 4.287733 2.480239 17 H 3.862382 3.392897 4.283991 4.946010 4.289526 18 H 5.846940 4.600530 4.659085 6.698340 7.304513 19 C 8.244763 6.961824 6.752022 8.965890 9.814671 20 C 9.738699 8.448719 8.214955 10.456138 11.294444 21 C 10.512494 9.293360 9.152895 11.264387 11.916962 22 C 11.890564 10.659756 10.496688 12.638412 13.295993 23 C 12.531110 11.238063 10.984544 13.246881 14.057481 24 C 11.902444 10.563145 10.228826 12.579783 13.546912 25 C 10.521716 9.178032 8.840329 11.194626 12.191992 26 H 10.166773 8.794074 8.378223 10.795290 11.932076 27 H 12.568671 11.205875 10.812878 13.214750 14.277810 28 H 13.614349 12.320501 12.061809 14.329666 15.132189 29 H 12.551077 11.369802 11.262755 13.316484 13.854178 30 H 10.106485 8.963606 8.912987 10.880817 11.384163 31 O 7.730876 6.543200 6.460065 8.485812 9.152246 32 H 7.997988 6.636183 6.124039 8.542951 9.870080 33 H 8.056059 6.684836 6.378278 8.755718 9.767919 16 17 18 19 20 16 H 0.000000 17 H 2.470552 0.000000 18 H 6.193469 3.885083 0.000000 19 C 8.785732 6.526430 4.254297 0.000000 20 C 10.179465 7.874704 5.408165 1.496164 0.000000 21 C 10.664547 8.423627 6.421217 2.483565 1.399608 22 C 11.997798 9.734879 7.596268 3.768491 2.418252 23 C 12.826061 10.487681 7.901584 4.288871 2.793561 24 C 12.438366 10.064480 7.115138 3.810840 2.420262 25 C 11.153156 8.797344 5.837835 2.542954 1.399093 26 H 11.019583 8.670515 5.410938 2.783407 2.162891 27 H 13.223441 10.830481 7.647056 4.686009 3.400195 28 H 13.868057 11.523919 8.916643 5.372348 3.877130 29 H 12.480127 10.282138 8.431282 4.626501 3.398891 30 H 10.080538 7.940584 6.442757 2.643572 2.137716 31 O 8.064008 5.917435 4.420349 1.210130 2.367549 32 H 9.276099 7.117928 4.202798 2.160066 2.884903 33 H 8.820525 6.468053 3.096241 2.161499 2.820490 21 22 23 24 25 21 C 0.000000 22 C 1.386217 0.000000 23 C 2.407869 1.393528 0.000000 24 C 2.782855 2.411189 1.390722 0.000000 25 C 2.412498 2.782716 2.408381 1.390055 0.000000 26 H 3.401374 3.864976 3.381377 2.134395 1.082408 27 H 3.866074 3.393879 2.149350 1.083222 2.145926 28 H 3.389391 2.151265 1.083569 2.147887 3.389992 29 H 2.143303 1.083344 2.150919 3.392878 3.866059 30 H 1.082339 2.155462 3.396792 3.865015 3.385174 31 O 2.798907 4.184413 5.006935 4.786734 3.635076 32 H 4.202665 5.218707 5.250895 4.278541 2.951165 33 H 4.134998 5.130301 5.149345 4.178046 2.862672 26 27 28 29 30 26 H 0.000000 27 H 2.451597 0.000000 28 H 4.272623 2.475563 0.000000 29 H 4.948304 4.288972 2.478113 0.000000 30 H 4.287374 4.948212 4.294432 2.486900 0.000000 31 O 3.984320 5.741610 6.067974 4.834762 2.457563 32 H 2.401653 4.767932 6.264202 6.216161 4.627049 33 H 2.327542 4.667310 6.157553 6.128981 4.579676 31 32 33 31 O 0.000000 32 H 3.066653 0.000000 33 H 3.125047 1.753160 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544532 -1.171175 -0.199264 2 7 0 0.106958 -1.082558 -0.177538 3 6 0 -1.529668 -0.576031 -1.456963 4 6 0 -2.487663 -0.364608 -0.710500 5 7 0 -1.594166 -0.706441 1.263347 6 7 0 -0.511201 -0.940004 0.918697 7 6 0 -3.837884 -0.005525 -0.362340 8 6 0 -4.391180 1.182247 -0.861188 9 6 0 -5.701412 1.529060 -0.559203 10 6 0 -6.483111 0.695486 0.234769 11 6 0 -5.940592 -0.484930 0.734452 12 6 0 -4.626685 -0.830531 0.449299 13 1 0 -4.198022 -1.736241 0.857392 14 1 0 -6.541180 -1.136442 1.358231 15 1 0 -7.506323 0.965988 0.466495 16 1 0 -6.113401 2.452966 -0.947807 17 1 0 -3.783763 1.828186 -1.482656 18 1 0 -0.985226 -0.719804 -2.360041 19 6 0 2.268561 0.109542 0.252256 20 6 0 3.754036 0.175816 0.086490 21 6 0 4.403983 1.363440 0.441486 22 6 0 5.778796 1.479487 0.307245 23 6 0 6.525231 0.407965 -0.179167 24 6 0 5.890696 -0.778338 -0.531526 25 6 0 4.511583 -0.894334 -0.401736 26 1 0 4.037539 -1.826941 -0.679465 27 1 0 6.469182 -1.613526 -0.907272 28 1 0 7.600071 0.498178 -0.282609 29 1 0 6.272552 2.403894 0.581673 30 1 0 3.807082 2.182728 0.820872 31 8 0 1.641706 1.023442 0.738315 32 1 0 1.902995 -2.013858 0.405302 33 1 0 1.818368 -1.395078 -1.232844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3766132 0.1073919 0.1047730 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1293.7799633712 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.99D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999507 -0.031280 0.002546 -0.000733 Ang= -3.60 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082501847 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0041 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 0.000571603 0.000151876 -0.002651002 2 7 -0.005510496 -0.003818593 0.008966367 3 6 0.001452331 -0.000340697 0.001660913 4 6 -0.000082495 0.001202599 -0.001432373 5 7 -0.000394694 0.001348641 -0.004179843 6 7 0.003291207 0.001877308 -0.002286079 7 6 0.000411792 0.000150385 0.000202773 8 6 0.000113309 0.000099504 0.000079613 9 6 -0.000010869 0.000029455 -0.000004344 10 6 -0.000012409 0.000018059 0.000008721 11 6 -0.000062864 -0.000077775 0.000038115 12 6 0.000037152 -0.000353533 -0.000010723 13 1 0.000021896 0.000161612 0.000075743 14 1 -0.000002092 -0.000015855 0.000006609 15 1 -0.000006071 -0.000000399 -0.000001998 16 1 0.000004654 0.000016547 0.000003825 17 1 -0.000025039 -0.000028308 0.000025632 18 1 0.000113015 -0.000229625 -0.000204269 19 6 -0.000433384 0.000091787 0.000094753 20 6 -0.000055114 -0.000066694 -0.000147153 21 6 -0.000083974 0.000017378 0.000078228 22 6 -0.000006035 0.000001444 -0.000047214 23 6 0.000004456 -0.000008973 -0.000004729 24 6 0.000014368 -0.000039722 0.000008102 25 6 0.000109446 0.000029533 0.000037267 26 1 0.000027660 0.000037738 0.000033629 27 1 0.000006170 0.000007702 0.000003059 28 1 -0.000001928 -0.000001441 0.000000605 29 1 -0.000015387 -0.000008295 0.000006483 30 1 0.000021124 -0.000019818 -0.000018508 31 8 0.000196561 -0.000058371 -0.000090449 32 1 0.000297049 0.000032778 -0.000124779 33 1 0.000009060 -0.000206248 -0.000126974 ------------------------------------------------------------------- Cartesian Forces: Max 0.008966367 RMS 0.001353136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007134638 RMS 0.000733888 Search for a saddle point. Step number 25 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07467 -0.00024 0.00203 0.00256 0.00329 Eigenvalues --- 0.00350 0.00671 0.01204 0.01455 0.01580 Eigenvalues --- 0.01687 0.01700 0.01752 0.01779 0.01927 Eigenvalues --- 0.02170 0.02184 0.02285 0.02344 0.02429 Eigenvalues --- 0.02471 0.02500 0.02625 0.02697 0.02796 Eigenvalues --- 0.02815 0.02828 0.02847 0.03194 0.03413 Eigenvalues --- 0.04586 0.05263 0.05427 0.10036 0.10761 Eigenvalues --- 0.10932 0.10976 0.11396 0.11527 0.11861 Eigenvalues --- 0.11895 0.12139 0.12391 0.12433 0.12741 Eigenvalues --- 0.12798 0.14584 0.17568 0.18492 0.18762 Eigenvalues --- 0.19224 0.19301 0.19415 0.19596 0.19669 Eigenvalues --- 0.20271 0.21212 0.23355 0.24071 0.26784 Eigenvalues --- 0.28455 0.29657 0.31629 0.31929 0.32073 Eigenvalues --- 0.33320 0.34279 0.35336 0.35488 0.35567 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36247 Eigenvalues --- 0.36438 0.36927 0.38137 0.40925 0.41215 Eigenvalues --- 0.41717 0.41855 0.45508 0.45527 0.45871 Eigenvalues --- 0.45970 0.47039 0.50449 0.50464 0.69179 Eigenvalues --- 0.80625 0.82268 0.83829 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 -0.72413 -0.56561 -0.23687 0.12134 -0.11397 A12 R6 A9 A16 R7 1 -0.10934 0.10876 0.10377 0.08939 0.06499 RFO step: Lambda0=4.073644966D-05 Lambda=-7.50988870D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15860323 RMS(Int)= 0.03937102 Iteration 2 RMS(Cart)= 0.16894057 RMS(Int)= 0.00793564 Iteration 3 RMS(Cart)= 0.02140400 RMS(Int)= 0.00575156 Iteration 4 RMS(Cart)= 0.00064044 RMS(Int)= 0.00575077 Iteration 5 RMS(Cart)= 0.00000774 RMS(Int)= 0.00575077 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.00575077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72209 0.00260 0.00000 0.00079 0.00079 2.72287 R2 2.90817 -0.00002 0.00000 -0.00289 -0.00289 2.90528 R3 2.07363 -0.00028 0.00000 -0.00237 -0.00237 2.07126 R4 2.06440 -0.00008 0.00000 -0.00150 -0.00150 2.06290 R5 4.04068 0.00128 0.00000 -0.03094 -0.02290 4.01778 R6 2.39345 -0.00713 0.00000 -0.02138 -0.01568 2.37777 R7 2.32955 -0.00220 0.00000 -0.00369 -0.00580 2.32375 R8 2.01115 0.00006 0.00000 0.00052 0.00052 2.01167 R9 4.14503 0.00034 0.00000 0.03066 0.02130 4.16633 R10 2.72098 0.00052 0.00000 -0.00140 -0.00140 2.71957 R11 2.19253 -0.00347 0.00000 -0.00767 -0.00854 2.18399 R12 2.64952 0.00009 0.00000 0.00039 0.00039 2.64991 R13 2.64670 0.00007 0.00000 0.00095 0.00095 2.64765 R14 2.62406 0.00001 0.00000 0.00003 0.00003 2.62408 R15 2.04616 -0.00003 0.00000 -0.00001 -0.00001 2.04616 R16 2.62957 -0.00001 0.00000 -0.00001 -0.00001 2.62955 R17 2.04785 -0.00000 0.00000 0.00006 0.00006 2.04791 R18 2.63031 -0.00005 0.00000 0.00014 0.00014 2.63046 R19 2.04739 -0.00000 0.00000 -0.00002 -0.00002 2.04738 R20 2.62332 0.00002 0.00000 -0.00022 -0.00022 2.62310 R21 2.04778 0.00000 0.00000 0.00006 0.00006 2.04784 R22 2.04458 0.00001 0.00000 0.00041 0.00041 2.04499 R23 2.82734 0.00005 0.00000 -0.00039 -0.00039 2.82695 R24 2.28681 0.00006 0.00000 0.00190 0.00190 2.28871 R25 2.64488 -0.00002 0.00000 0.00062 0.00062 2.64550 R26 2.64390 -0.00008 0.00000 0.00003 0.00003 2.64393 R27 2.61957 0.00004 0.00000 -0.00040 -0.00040 2.61917 R28 2.04532 0.00001 0.00000 -0.00008 -0.00008 2.04524 R29 2.63339 -0.00001 0.00000 0.00024 0.00024 2.63362 R30 2.04722 0.00000 0.00000 -0.00004 -0.00004 2.04718 R31 2.62808 0.00001 0.00000 -0.00022 -0.00022 2.62787 R32 2.04765 -0.00000 0.00000 -0.00000 -0.00000 2.04765 R33 2.62682 0.00001 0.00000 -0.00003 -0.00003 2.62680 R34 2.04699 0.00000 0.00000 -0.00004 -0.00004 2.04695 R35 2.04545 0.00004 0.00000 -0.00017 -0.00017 2.04529 A1 1.99754 0.00038 0.00000 0.01372 0.01371 2.01125 A2 1.94437 -0.00003 0.00000 -0.00913 -0.00915 1.93523 A3 1.85151 0.00004 0.00000 -0.00457 -0.00465 1.84686 A4 1.90049 -0.00028 0.00000 -0.00177 -0.00174 1.89875 A5 1.90734 -0.00013 0.00000 0.00508 0.00506 1.91240 A6 1.85666 0.00001 0.00000 -0.00432 -0.00436 1.85230 A7 2.44873 -0.00236 0.00000 -0.11739 -0.14712 2.30162 A8 2.10257 0.00088 0.00000 -0.00659 -0.05979 2.04277 A9 1.68873 0.00128 0.00000 0.00079 -0.02062 1.66811 A10 1.84744 -0.00087 0.00000 0.01155 0.02124 1.86868 A11 1.65507 0.00033 0.00000 0.00083 -0.00374 1.65133 A12 2.77778 0.00054 0.00000 -0.01306 -0.01825 2.75953 A13 1.77380 -0.00126 0.00000 -0.01479 -0.01928 1.75453 A14 2.73360 0.00032 0.00000 0.01211 0.01436 2.74797 A15 1.77548 0.00094 0.00000 0.00285 0.00508 1.78056 A16 1.71558 0.00133 0.00000 -0.01553 -0.02083 1.69475 A17 2.39693 -0.00050 0.00000 0.01173 0.02840 2.42533 A18 2.08897 0.00005 0.00000 0.00220 0.00220 2.09117 A19 2.11923 0.00008 0.00000 -0.00095 -0.00095 2.11828 A20 2.07481 -0.00014 0.00000 -0.00115 -0.00116 2.07366 A21 2.10200 0.00003 0.00000 0.00041 0.00042 2.10241 A22 2.08083 -0.00001 0.00000 -0.00048 -0.00048 2.08036 A23 2.10035 -0.00003 0.00000 0.00006 0.00006 2.10041 A24 2.09964 0.00004 0.00000 0.00045 0.00045 2.10009 A25 2.08711 -0.00001 0.00000 -0.00017 -0.00017 2.08694 A26 2.09644 -0.00002 0.00000 -0.00027 -0.00027 2.09616 A27 2.08737 -0.00001 0.00000 -0.00049 -0.00050 2.08687 A28 2.09788 0.00001 0.00000 0.00029 0.00029 2.09817 A29 2.09793 0.00000 0.00000 0.00020 0.00021 2.09813 A30 2.10168 -0.00001 0.00000 0.00012 0.00012 2.10180 A31 2.09497 -0.00000 0.00000 -0.00001 -0.00001 2.09496 A32 2.08648 0.00001 0.00000 -0.00010 -0.00010 2.08638 A33 2.10070 0.00010 0.00000 0.00069 0.00069 2.10139 A34 2.08122 0.00002 0.00000 0.00059 0.00059 2.08181 A35 2.10124 -0.00012 0.00000 -0.00126 -0.00126 2.09998 A36 2.06175 -0.00013 0.00000 0.00577 0.00577 2.06752 A37 2.09743 0.00020 0.00000 -0.00390 -0.00390 2.09353 A38 2.12393 -0.00007 0.00000 -0.00189 -0.00189 2.12204 A39 2.06070 0.00008 0.00000 -0.00094 -0.00094 2.05977 A40 2.14405 -0.00012 0.00000 0.00129 0.00129 2.14534 A41 2.07843 0.00004 0.00000 -0.00035 -0.00035 2.07808 A42 2.10253 -0.00002 0.00000 0.00020 0.00020 2.10273 A43 2.06590 0.00004 0.00000 -0.00014 -0.00014 2.06575 A44 2.11476 -0.00002 0.00000 -0.00006 -0.00006 2.11470 A45 2.09517 -0.00001 0.00000 -0.00008 -0.00008 2.09509 A46 2.09315 0.00000 0.00000 0.00002 0.00002 2.09317 A47 2.09487 0.00001 0.00000 0.00006 0.00006 2.09492 A48 2.09433 -0.00001 0.00000 0.00005 0.00005 2.09438 A49 2.09513 0.00000 0.00000 -0.00002 -0.00002 2.09511 A50 2.09372 0.00001 0.00000 -0.00003 -0.00002 2.09370 A51 2.09462 0.00002 0.00000 0.00004 0.00004 2.09466 A52 2.09661 -0.00000 0.00000 0.00013 0.00013 2.09674 A53 2.09196 -0.00002 0.00000 -0.00017 -0.00017 2.09179 A54 2.10128 -0.00002 0.00000 0.00015 0.00015 2.10142 A55 2.10765 -0.00002 0.00000 0.00069 0.00069 2.10834 A56 2.07424 0.00004 0.00000 -0.00083 -0.00083 2.07341 D1 1.60529 0.00006 0.00000 -0.40283 -0.39434 1.21094 D2 -1.13970 0.00048 0.00000 0.13971 0.13124 -1.00846 D3 -2.51244 -0.00006 0.00000 -0.40194 -0.39350 -2.90594 D4 1.02576 0.00037 0.00000 0.14060 0.13209 1.15784 D5 -0.49911 -0.00004 0.00000 -0.41429 -0.40578 -0.90490 D6 3.03909 0.00039 0.00000 0.12825 0.11980 -3.12429 D7 -2.99915 -0.00007 0.00000 -0.05275 -0.05277 -3.05191 D8 0.15511 -0.00008 0.00000 -0.05089 -0.05091 0.10420 D9 1.09536 -0.00008 0.00000 -0.04941 -0.04942 1.04594 D10 -2.03357 -0.00009 0.00000 -0.04755 -0.04756 -2.08113 D11 -0.92599 0.00014 0.00000 -0.04606 -0.04603 -0.97201 D12 2.22826 0.00013 0.00000 -0.04420 -0.04417 2.18410 D13 -2.83123 -0.00012 0.00000 0.40039 0.39205 -2.43919 D14 0.35667 -0.00014 0.00000 0.40666 0.39904 0.75571 D15 -0.03154 -0.00035 0.00000 -0.06204 -0.06007 -0.09161 D16 -3.12683 -0.00037 0.00000 -0.05578 -0.05308 3.10328 D17 2.96983 -0.00059 0.00000 -0.25607 -0.27033 2.69950 D18 0.07933 0.00044 0.00000 0.11253 0.11738 0.19671 D19 0.00326 0.00016 0.00000 0.02278 0.02113 0.02439 D20 3.10602 0.00010 0.00000 0.03374 0.03327 3.13929 D21 3.01486 0.00003 0.00000 0.00960 0.00821 3.02307 D22 -0.16556 -0.00002 0.00000 0.02055 0.02035 -0.14521 D23 0.02733 -0.00002 0.00000 0.01723 0.01906 0.04639 D24 -3.09853 -0.00001 0.00000 0.01236 0.01379 -3.08474 D25 -0.88563 0.00016 0.00000 -0.06056 -0.06116 -0.94678 D26 2.23608 0.00022 0.00000 -0.05455 -0.05515 2.18093 D27 2.21712 0.00009 0.00000 -0.04974 -0.04914 2.16798 D28 -0.94436 0.00015 0.00000 -0.04373 -0.04313 -0.98750 D29 -0.07773 -0.00037 0.00000 -0.10011 -0.10638 -0.18412 D30 3.11692 0.00005 0.00000 0.00414 0.00414 3.12106 D31 -0.02793 0.00004 0.00000 0.00457 0.00458 -0.02336 D32 -0.00529 -0.00001 0.00000 -0.00171 -0.00171 -0.00701 D33 3.13304 -0.00003 0.00000 -0.00128 -0.00128 3.13176 D34 -3.10370 -0.00008 0.00000 -0.00622 -0.00622 -3.10992 D35 0.04582 -0.00012 0.00000 -0.00967 -0.00966 0.03616 D36 0.01816 -0.00002 0.00000 -0.00023 -0.00023 0.01793 D37 -3.11551 -0.00006 0.00000 -0.00367 -0.00368 -3.11918 D38 -0.00817 0.00003 0.00000 0.00246 0.00246 -0.00570 D39 3.13591 0.00001 0.00000 0.00178 0.00179 3.13769 D40 3.13672 0.00004 0.00000 0.00202 0.00202 3.13874 D41 -0.00239 0.00003 0.00000 0.00134 0.00135 -0.00104 D42 0.00884 -0.00002 0.00000 -0.00123 -0.00123 0.00761 D43 -3.13784 -0.00001 0.00000 -0.00118 -0.00118 -3.13902 D44 -3.13525 0.00000 0.00000 -0.00055 -0.00055 -3.13580 D45 0.00126 0.00000 0.00000 -0.00050 -0.00050 0.00076 D46 0.00407 -0.00002 0.00000 -0.00072 -0.00072 0.00335 D47 3.13537 0.00001 0.00000 -0.00004 -0.00004 3.13533 D48 -3.13244 -0.00002 0.00000 -0.00077 -0.00077 -3.13321 D49 -0.00114 0.00001 0.00000 -0.00009 -0.00009 -0.00123 D50 -0.01770 0.00003 0.00000 0.00144 0.00144 -0.01626 D51 3.11588 0.00007 0.00000 0.00493 0.00493 3.12081 D52 3.13414 0.00000 0.00000 0.00076 0.00076 3.13490 D53 -0.01547 0.00004 0.00000 0.00425 0.00425 -0.01122 D54 3.09239 0.00014 0.00000 0.05074 0.05074 -3.14006 D55 -0.05210 0.00015 0.00000 0.05455 0.05455 0.00244 D56 -0.06206 0.00015 0.00000 0.04883 0.04883 -0.01323 D57 3.07663 0.00016 0.00000 0.05264 0.05264 3.12927 D58 -3.14080 -0.00001 0.00000 0.00051 0.00051 -3.14029 D59 0.00062 -0.00000 0.00000 0.00104 0.00104 0.00166 D60 0.00358 -0.00002 0.00000 -0.00315 -0.00315 0.00043 D61 -3.13818 -0.00001 0.00000 -0.00262 -0.00262 -3.14080 D62 -3.13833 0.00000 0.00000 -0.00311 -0.00312 -3.14145 D63 -0.00268 0.00002 0.00000 -0.00042 -0.00042 -0.00310 D64 0.00033 0.00001 0.00000 0.00073 0.00073 0.00106 D65 3.13599 0.00002 0.00000 0.00342 0.00342 3.13941 D66 -0.00431 0.00001 0.00000 0.00289 0.00289 -0.00143 D67 3.13817 0.00002 0.00000 0.00234 0.00234 3.14051 D68 3.13745 0.00000 0.00000 0.00235 0.00234 3.13979 D69 -0.00326 0.00001 0.00000 0.00180 0.00180 -0.00145 D70 0.00111 0.00000 0.00000 -0.00018 -0.00018 0.00094 D71 -3.13991 -0.00000 0.00000 -0.00075 -0.00075 -3.14065 D72 -3.14136 -0.00000 0.00000 0.00037 0.00037 -3.14100 D73 0.00080 -0.00001 0.00000 -0.00020 -0.00020 0.00059 D74 0.00278 -0.00001 0.00000 -0.00223 -0.00223 0.00055 D75 -3.13864 -0.00001 0.00000 -0.00205 -0.00205 -3.14070 D76 -3.13939 -0.00001 0.00000 -0.00166 -0.00166 -3.14105 D77 0.00238 -0.00001 0.00000 -0.00149 -0.00149 0.00089 D78 -0.00349 0.00000 0.00000 0.00195 0.00194 -0.00155 D79 -3.13926 -0.00001 0.00000 -0.00070 -0.00070 -3.13996 D80 3.13793 0.00000 0.00000 0.00177 0.00177 3.13970 D81 0.00216 -0.00001 0.00000 -0.00087 -0.00087 0.00129 Item Value Threshold Converged? Maximum Force 0.007135 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.959286 0.001800 NO RMS Displacement 0.331925 0.001200 NO Predicted change in Energy=-7.594811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196711 0.366923 -0.132766 2 7 0 0.075994 0.689480 1.244816 3 6 0 1.882535 1.164247 2.260383 4 6 0 1.842524 0.598651 3.351528 5 7 0 -0.095202 -0.441366 3.195322 6 7 0 -0.345573 -0.115551 2.115118 7 6 0 2.295955 0.193192 4.655797 8 6 0 3.544795 -0.428620 4.797640 9 6 0 4.006101 -0.803299 6.052646 10 6 0 3.236212 -0.559468 7.185823 11 6 0 1.994357 0.055218 7.053323 12 6 0 1.521049 0.420773 5.800672 13 1 0 0.547104 0.881089 5.697631 14 1 0 1.386022 0.243419 7.930167 15 1 0 3.598923 -0.850400 8.164397 16 1 0 4.971839 -1.286201 6.145272 17 1 0 4.144788 -0.615830 3.915954 18 1 0 2.243070 1.811325 1.495836 19 6 0 0.341229 -0.993200 -0.606377 20 6 0 0.201734 -1.350709 -2.052272 21 6 0 0.693081 -2.592224 -2.473041 22 6 0 0.591961 -2.974737 -3.801373 23 6 0 -0.003597 -2.122489 -4.729411 24 6 0 -0.495822 -0.887015 -4.323079 25 6 0 -0.393415 -0.501502 -2.991499 26 1 0 -0.784467 0.463650 -2.696585 27 1 0 -0.959868 -0.223250 -5.042382 28 1 0 -0.083442 -2.421888 -5.767729 29 1 0 0.976085 -3.937088 -4.117469 30 1 0 1.150557 -3.240364 -1.736840 31 8 0 0.849566 -1.752446 0.188598 32 1 0 -1.272206 0.412490 -0.339141 33 1 0 0.259093 1.165464 -0.721198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.440882 0.000000 3 C 3.268967 2.126117 0.000000 4 C 4.043820 2.750840 1.229674 0.000000 5 N 3.426340 2.261105 2.713586 2.204727 0.000000 6 N 2.303893 1.258260 2.573606 2.612770 1.155717 7 C 5.401286 4.099917 2.617608 1.439136 2.872852 8 C 6.240245 5.089725 3.426078 2.458506 3.977080 9 C 7.569172 6.386655 4.770957 3.733974 5.011585 10 C 8.136639 6.844152 5.391066 4.240922 5.199650 11 C 7.519162 6.149891 4.920846 3.744550 4.415543 12 C 6.177320 4.787088 3.635529 2.476548 3.184870 13 H 5.900097 4.481765 3.698409 2.694825 2.902239 14 H 8.217735 6.827083 5.765492 4.615031 5.008164 15 H 9.204978 7.915988 6.470098 5.324321 6.205286 16 H 8.298222 7.203269 5.535418 4.598944 5.923753 17 H 6.017187 5.039236 3.320749 2.663448 4.304330 18 H 3.269735 2.453113 1.064531 2.252688 3.664748 19 C 1.537408 2.515686 3.904934 4.522487 3.866252 20 C 2.606439 3.879300 5.267740 5.974383 5.334071 21 C 3.876231 4.997283 6.158829 6.740067 6.113749 22 C 5.024677 6.257534 7.452627 8.093022 7.472878 23 C 5.231024 6.603400 7.950933 8.724353 8.101603 24 C 4.384126 5.814961 7.294260 8.159330 7.542245 25 C 2.994196 4.425510 5.961286 6.814965 6.194296 26 H 2.632106 4.040548 5.672324 6.595375 6.000726 27 H 5.003504 6.436998 7.958315 8.887444 8.285831 28 H 6.288332 7.673449 9.009773 9.797645 9.179265 29 H 5.981457 7.139286 8.217193 8.781205 8.175858 30 H 4.171416 5.048627 5.992844 6.411579 5.806250 31 O 2.385308 2.770742 3.723763 4.064203 3.413489 32 H 1.096065 2.098401 4.156327 4.832933 3.821890 33 H 1.091639 2.031082 3.394906 4.406317 4.248124 6 7 8 9 10 6 N 0.000000 7 C 3.678049 0.000000 8 C 4.735916 1.402274 0.000000 9 C 5.908823 2.422557 1.388606 0.000000 10 C 6.224009 2.802073 2.411589 1.391500 0.000000 11 C 5.467202 2.420357 2.779580 2.405311 1.391977 12 C 4.165961 1.401075 2.413108 2.781605 2.412737 13 H 3.824208 2.148744 3.392857 3.863659 3.394293 14 H 6.077999 3.398823 3.863245 3.389029 2.149856 15 H 7.258983 3.885497 3.393505 2.151163 1.083424 16 H 6.774026 3.401102 2.141964 1.083708 2.150183 17 H 4.863808 2.149434 1.082779 2.149380 3.394220 18 H 3.285944 3.550563 4.196874 5.541575 6.243631 19 C 2.940832 5.737504 6.307534 7.603284 8.323906 20 C 4.380901 7.194969 7.677734 8.970092 9.755845 21 C 5.316381 7.819723 8.104089 9.320069 10.192804 22 C 6.637679 9.190380 9.441662 10.652380 11.556126 23 C 7.140891 9.936420 10.306551 11.578890 12.446372 24 C 6.485994 9.464728 9.986203 11.310615 12.103313 25 C 5.121404 8.136119 8.728431 10.061977 10.805342 26 H 4.866270 7.976193 8.700694 10.055036 10.717957 27 H 7.184620 10.238578 10.824057 12.169509 12.932483 28 H 8.217492 11.006819 11.347434 12.612116 13.501230 29 H 7.429405 9.786290 9.919012 11.064939 12.011698 30 H 5.180776 7.346227 7.505845 8.646937 9.547307 31 O 2.796293 5.082658 5.500913 6.726935 7.488686 32 H 2.675979 6.142416 7.092073 8.378163 8.825849 33 H 3.170380 5.831483 6.617743 7.987556 8.623201 11 12 13 14 15 11 C 0.000000 12 C 1.388087 0.000000 13 H 2.148140 1.082164 0.000000 14 H 1.083672 2.141129 2.468729 0.000000 15 H 2.151572 3.394206 4.289125 2.479564 0.000000 16 H 3.389596 3.865289 4.947303 4.287618 2.480259 17 H 3.862350 3.392744 4.284678 4.946009 4.289786 18 H 5.833646 4.581108 4.625658 6.677834 7.307039 19 C 7.905884 6.666451 6.579959 8.688693 9.357320 20 C 9.386265 8.157663 8.072248 10.178058 10.778289 21 C 9.972656 8.844094 8.879476 10.804988 11.163913 22 C 11.356574 10.227021 10.251853 12.190820 12.519356 23 C 12.147718 10.939624 10.864988 12.953512 13.447923 24 C 11.683806 10.405211 10.228808 12.448344 13.141740 25 C 10.339721 9.045332 8.848565 11.090720 11.853881 26 H 10.146397 8.804579 8.509418 10.848381 11.785659 27 H 12.454359 11.141882 10.901303 13.191209 13.985525 28 H 13.222431 12.020109 11.948294 14.031947 14.495983 29 H 11.906384 10.847003 10.942351 12.758927 12.932562 30 H 9.425488 8.387805 8.521848 10.278288 10.475730 31 O 7.190455 6.055505 6.113626 8.012686 8.484457 32 H 8.089907 6.745343 6.322348 8.687705 9.880939 33 H 8.042820 6.684451 6.431577 8.773041 9.704224 16 17 18 19 20 16 H 0.000000 17 H 2.470480 0.000000 18 H 6.217564 3.919767 0.000000 19 C 8.192262 5.921228 3.987688 0.000000 20 C 9.484608 7.190788 5.172483 1.495956 0.000000 21 C 9.710241 7.525933 6.127454 2.482964 1.399938 22 C 10.998647 8.817265 7.327549 3.767938 2.418491 23 C 11.988039 9.706773 7.699098 4.288777 2.793722 24 C 11.816981 9.459940 6.974407 3.811274 2.420365 25 C 10.624607 8.265667 5.695296 2.543674 1.399108 26 H 10.694647 8.317962 5.344025 2.785422 2.163246 27 H 12.707424 10.318111 7.559537 4.686558 3.400183 28 H 12.990968 10.719771 8.723081 5.372249 3.877290 29 H 11.327714 9.252422 8.133800 4.625720 3.399120 30 H 8.974889 6.914310 6.096174 2.642481 2.137887 31 O 7.258959 5.103289 4.043660 1.211134 2.366976 32 H 9.160855 6.964703 4.204883 2.156514 2.866389 33 H 8.681535 6.306727 3.044428 2.163276 2.847135 21 22 23 24 25 21 C 0.000000 22 C 1.386004 0.000000 23 C 2.407741 1.393654 0.000000 24 C 2.782781 2.411231 1.390607 0.000000 25 C 2.412549 2.782760 2.408298 1.390041 0.000000 26 H 3.401689 3.864922 3.380867 2.133799 1.082319 27 H 3.865979 3.393959 2.149306 1.083199 2.145790 28 H 3.389244 2.151364 1.083568 2.147768 3.389900 29 H 2.143104 1.083322 2.151050 3.392894 3.866082 30 H 1.082295 2.155199 3.396645 3.864900 3.385171 31 O 2.795360 4.180936 5.005161 4.786886 3.636328 32 H 4.176624 5.189940 5.225893 4.261836 2.939839 33 H 4.168635 5.171030 5.190897 4.213801 2.891160 26 27 28 29 30 26 H 0.000000 27 H 2.450584 0.000000 28 H 4.271967 2.475533 0.000000 29 H 4.948227 4.289052 2.478262 0.000000 30 H 4.287791 4.948079 4.294266 2.486616 0.000000 31 O 3.988161 5.742443 6.066011 4.830206 2.451899 32 H 2.407913 4.756280 6.238303 6.184610 4.600727 33 H 2.341733 4.699683 6.201121 6.171286 4.608423 31 32 33 31 O 0.000000 32 H 3.076910 0.000000 33 H 3.112971 1.748661 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553067 -1.466003 -0.213858 2 7 0 0.119540 -1.610825 -0.201008 3 6 0 -1.399900 -0.800753 -1.448189 4 6 0 -2.338522 -0.489080 -0.717473 5 7 0 -1.513089 -1.033786 1.253002 6 7 0 -0.470262 -1.368086 0.883626 7 6 0 -3.635807 0.025988 -0.366945 8 6 0 -4.003953 1.318734 -0.766506 9 6 0 -5.261293 1.820016 -0.456606 10 6 0 -6.173685 1.041579 0.248978 11 6 0 -5.815160 -0.241854 0.651295 12 6 0 -4.555446 -0.744777 0.356379 13 1 0 -4.271680 -1.735482 0.686616 14 1 0 -6.517749 -0.852411 1.206213 15 1 0 -7.155069 1.433604 0.487746 16 1 0 -5.529428 2.822372 -0.769353 17 1 0 -3.294702 1.923233 -1.317825 18 1 0 -0.869723 -0.976699 -2.354380 19 6 0 2.074808 -0.074148 0.178760 20 6 0 3.543524 0.191337 0.077394 21 6 0 4.008703 1.461244 0.439022 22 6 0 5.359333 1.763024 0.363295 23 6 0 6.266144 0.799136 -0.073609 24 6 0 5.815883 -0.465964 -0.434959 25 6 0 4.461349 -0.769285 -0.361131 26 1 0 4.132752 -1.760472 -0.645712 27 1 0 6.518876 -1.217054 -0.774052 28 1 0 7.322167 1.034776 -0.131986 29 1 0 5.709479 2.748907 0.644398 30 1 0 3.288919 2.195296 0.777311 31 8 0 1.303088 0.771635 0.573658 32 1 0 2.027213 -2.215414 0.430291 33 1 0 1.866655 -1.700025 -1.232962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1459701 0.1185285 0.1127500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1309.6279265086 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.26D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.66D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999878 -0.015048 0.003727 -0.001837 Ang= -1.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082061649 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0040 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 0.001118680 0.003083179 -0.008623224 2 7 -0.001019324 -0.002676746 0.000558547 3 6 0.003583680 0.002901708 -0.003498737 4 6 -0.000199489 0.000141733 0.003569531 5 7 -0.000737358 0.000230313 -0.001012372 6 7 -0.003544076 -0.003976301 0.009972850 7 6 0.000238470 -0.000430855 0.000022325 8 6 0.000001911 0.000215385 -0.000075806 9 6 -0.000007115 -0.000001578 0.000063666 10 6 -0.000002261 0.000006098 -0.000050184 11 6 -0.000030584 0.000004443 0.000075211 12 6 0.000111282 -0.000154947 -0.000135156 13 1 -0.000022275 0.000010982 0.000022222 14 1 0.000008264 0.000005208 0.000009949 15 1 -0.000007696 -0.000004207 0.000003828 16 1 0.000000978 0.000000416 -0.000004990 17 1 -0.000031810 -0.000035977 0.000022347 18 1 0.000548268 0.000149790 0.000068235 19 6 0.000388396 -0.000118177 0.001061320 20 6 0.000070525 0.000267088 -0.000347353 21 6 -0.000100252 0.000159454 0.000259914 22 6 -0.000045971 0.000064853 -0.000156853 23 6 0.000069049 -0.000077495 -0.000018808 24 6 0.000021354 -0.000032370 0.000039578 25 6 -0.000080550 0.000043745 0.000126979 26 1 0.000021247 0.000113367 0.000199026 27 1 0.000003297 0.000008099 -0.000007509 28 1 -0.000000232 -0.000006962 0.000000922 29 1 -0.000019291 -0.000015718 0.000006678 30 1 0.000020492 -0.000033088 -0.000001106 31 8 -0.000175611 0.000096675 -0.000544440 32 1 -0.000328351 0.000256945 -0.000177245 33 1 0.000146351 -0.000195060 -0.001429346 ------------------------------------------------------------------- Cartesian Forces: Max 0.009972850 RMS 0.001664984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009299195 RMS 0.001247056 Search for a saddle point. Step number 26 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07446 0.00195 0.00212 0.00256 0.00342 Eigenvalues --- 0.00360 0.00653 0.01194 0.01455 0.01580 Eigenvalues --- 0.01687 0.01700 0.01752 0.01779 0.01875 Eigenvalues --- 0.02170 0.02184 0.02285 0.02344 0.02423 Eigenvalues --- 0.02466 0.02500 0.02625 0.02698 0.02796 Eigenvalues --- 0.02815 0.02828 0.02847 0.03194 0.03413 Eigenvalues --- 0.04570 0.05241 0.05428 0.09534 0.10767 Eigenvalues --- 0.10840 0.10941 0.10979 0.11396 0.11533 Eigenvalues --- 0.11873 0.12133 0.12392 0.12433 0.12740 Eigenvalues --- 0.12797 0.14235 0.17542 0.18262 0.18625 Eigenvalues --- 0.19190 0.19299 0.19411 0.19596 0.19669 Eigenvalues --- 0.20266 0.21208 0.23350 0.23962 0.26781 Eigenvalues --- 0.28455 0.29654 0.31625 0.31932 0.32072 Eigenvalues --- 0.33319 0.34273 0.35336 0.35488 0.35567 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36247 Eigenvalues --- 0.36438 0.36928 0.38136 0.40925 0.41215 Eigenvalues --- 0.41711 0.41857 0.45508 0.45527 0.45871 Eigenvalues --- 0.45970 0.46800 0.50449 0.50464 0.69162 Eigenvalues --- 0.80610 0.82281 0.83916 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 0.72093 0.56868 0.23521 -0.12120 0.11484 A12 R6 A9 A16 R7 1 0.11066 -0.10853 -0.09880 -0.08766 -0.06572 RFO step: Lambda0=4.764481239D-05 Lambda=-1.94623355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17860481 RMS(Int)= 0.00350389 Iteration 2 RMS(Cart)= 0.01029524 RMS(Int)= 0.00131313 Iteration 3 RMS(Cart)= 0.00001608 RMS(Int)= 0.00131311 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72287 0.00817 0.00000 0.00317 0.00317 2.72605 R2 2.90528 -0.00054 0.00000 -0.00072 -0.00072 2.90456 R3 2.07126 0.00037 0.00000 0.00170 0.00170 2.07296 R4 2.06290 0.00069 0.00000 0.00097 0.00097 2.06387 R5 4.01778 0.00309 0.00000 0.00950 0.01132 4.02910 R6 2.37777 0.00930 0.00000 0.00574 0.00704 2.38481 R7 2.32375 0.00354 0.00000 0.00745 0.00686 2.33060 R8 2.01167 0.00023 0.00000 0.00036 0.00036 2.01203 R9 4.16633 0.00131 0.00000 -0.02631 -0.02844 4.13789 R10 2.71957 0.00015 0.00000 0.00199 0.00199 2.72156 R11 2.18399 -0.00110 0.00000 0.00400 0.00389 2.18788 R12 2.64991 -0.00009 0.00000 -0.00011 -0.00011 2.64980 R13 2.64765 -0.00009 0.00000 -0.00065 -0.00065 2.64700 R14 2.62408 0.00004 0.00000 -0.00005 -0.00005 2.62404 R15 2.04616 -0.00003 0.00000 -0.00003 -0.00003 2.04613 R16 2.62955 -0.00003 0.00000 0.00006 0.00006 2.62961 R17 2.04791 0.00000 0.00000 -0.00002 -0.00002 2.04789 R18 2.63046 -0.00003 0.00000 -0.00019 -0.00019 2.63027 R19 2.04738 0.00000 0.00000 0.00002 0.00002 2.04740 R20 2.62310 0.00003 0.00000 0.00026 0.00026 2.62336 R21 2.04784 0.00000 0.00000 -0.00003 -0.00003 2.04782 R22 2.04499 0.00002 0.00000 -0.00020 -0.00020 2.04479 R23 2.82695 -0.00021 0.00000 0.00108 0.00108 2.82803 R24 2.28871 -0.00049 0.00000 -0.00127 -0.00127 2.28744 R25 2.64550 -0.00021 0.00000 -0.00049 -0.00049 2.64501 R26 2.64393 -0.00018 0.00000 0.00001 0.00001 2.64394 R27 2.61917 0.00013 0.00000 0.00034 0.00034 2.61950 R28 2.04524 0.00003 0.00000 0.00005 0.00005 2.04529 R29 2.63362 -0.00003 0.00000 -0.00024 -0.00024 2.63338 R30 2.04718 0.00001 0.00000 0.00002 0.00002 2.04720 R31 2.62787 0.00008 0.00000 0.00017 0.00017 2.62804 R32 2.04765 0.00000 0.00000 -0.00000 -0.00000 2.04764 R33 2.62680 0.00002 0.00000 -0.00003 -0.00003 2.62676 R34 2.04695 0.00001 0.00000 0.00003 0.00003 2.04698 R35 2.04529 0.00015 0.00000 0.00007 0.00007 2.04536 A1 2.01125 0.00032 0.00000 -0.00088 -0.00088 2.01036 A2 1.93523 -0.00021 0.00000 0.00429 0.00429 1.93952 A3 1.84686 0.00095 0.00000 0.00243 0.00242 1.84929 A4 1.89875 0.00005 0.00000 -0.00228 -0.00228 1.89647 A5 1.91240 -0.00099 0.00000 -0.00384 -0.00384 1.90856 A6 1.85230 -0.00017 0.00000 0.00039 0.00038 1.85268 A7 2.30162 -0.00399 0.00000 0.04915 0.03828 2.33990 A8 2.04277 0.00557 0.00000 0.08293 0.07389 2.11667 A9 1.66811 -0.00109 0.00000 0.02003 0.01562 1.68373 A10 1.86868 -0.00017 0.00000 -0.01883 -0.01678 1.85190 A11 1.65133 0.00075 0.00000 0.01559 0.01433 1.66566 A12 2.75953 -0.00058 0.00000 0.00498 0.00397 2.76350 A13 1.75453 0.00086 0.00000 0.01433 0.01332 1.76784 A14 2.74797 -0.00052 0.00000 -0.01686 -0.01637 2.73159 A15 1.78056 -0.00033 0.00000 0.00248 0.00300 1.78355 A16 1.69475 0.00089 0.00000 0.01958 0.01876 1.71351 A17 2.42533 -0.00050 0.00000 -0.02843 -0.02507 2.40026 A18 2.09117 -0.00006 0.00000 -0.00175 -0.00175 2.08941 A19 2.11828 0.00006 0.00000 0.00151 0.00151 2.11979 A20 2.07366 -0.00001 0.00000 0.00025 0.00025 2.07390 A21 2.10241 -0.00000 0.00000 -0.00005 -0.00005 2.10236 A22 2.08036 0.00001 0.00000 0.00025 0.00025 2.08060 A23 2.10041 -0.00000 0.00000 -0.00020 -0.00020 2.10022 A24 2.10009 0.00001 0.00000 -0.00018 -0.00018 2.09991 A25 2.08694 -0.00001 0.00000 0.00007 0.00007 2.08700 A26 2.09616 0.00000 0.00000 0.00011 0.00011 2.09627 A27 2.08687 -0.00000 0.00000 0.00018 0.00018 2.08706 A28 2.09817 0.00001 0.00000 -0.00012 -0.00012 2.09804 A29 2.09813 -0.00001 0.00000 -0.00006 -0.00006 2.09808 A30 2.10180 -0.00005 0.00000 -0.00018 -0.00018 2.10162 A31 2.09496 0.00001 0.00000 0.00005 0.00005 2.09501 A32 2.08638 0.00003 0.00000 0.00013 0.00013 2.08651 A33 2.10139 0.00006 0.00000 -0.00001 -0.00001 2.10138 A34 2.08181 -0.00000 0.00000 -0.00003 -0.00003 2.08177 A35 2.09998 -0.00005 0.00000 0.00005 0.00005 2.10003 A36 2.06752 -0.00164 0.00000 -0.00616 -0.00616 2.06136 A37 2.09353 0.00117 0.00000 0.00531 0.00530 2.09884 A38 2.12204 0.00047 0.00000 0.00085 0.00085 2.12289 A39 2.05977 0.00033 0.00000 -0.00009 -0.00009 2.05967 A40 2.14534 -0.00057 0.00000 -0.00010 -0.00010 2.14524 A41 2.07808 0.00023 0.00000 0.00019 0.00019 2.07827 A42 2.10273 -0.00013 0.00000 -0.00005 -0.00005 2.10268 A43 2.06575 0.00009 0.00000 0.00017 0.00017 2.06592 A44 2.11470 0.00004 0.00000 -0.00011 -0.00011 2.11459 A45 2.09509 0.00001 0.00000 0.00004 0.00004 2.09513 A46 2.09317 -0.00001 0.00000 -0.00007 -0.00007 2.09310 A47 2.09492 -0.00000 0.00000 0.00003 0.00003 2.09495 A48 2.09438 -0.00002 0.00000 -0.00012 -0.00012 2.09426 A49 2.09511 0.00000 0.00000 0.00008 0.00008 2.09518 A50 2.09370 0.00001 0.00000 0.00004 0.00004 2.09374 A51 2.09466 -0.00002 0.00000 0.00010 0.00010 2.09476 A52 2.09674 0.00001 0.00000 -0.00009 -0.00009 2.09664 A53 2.09179 0.00001 0.00000 -0.00000 -0.00000 2.09178 A54 2.10142 -0.00008 0.00000 -0.00015 -0.00015 2.10127 A55 2.10834 -0.00014 0.00000 -0.00020 -0.00020 2.10814 A56 2.07341 0.00022 0.00000 0.00035 0.00035 2.07377 D1 1.21094 0.00047 0.00000 0.19005 0.19234 1.40329 D2 -1.00846 -0.00063 0.00000 -0.03791 -0.04020 -1.04866 D3 -2.90594 0.00062 0.00000 0.18983 0.19212 -2.71383 D4 1.15784 -0.00049 0.00000 -0.03813 -0.04043 1.11742 D5 -0.90490 0.00084 0.00000 0.19371 0.19601 -0.70889 D6 -3.12429 -0.00026 0.00000 -0.03425 -0.03653 3.12236 D7 -3.05191 -0.00014 0.00000 0.00451 0.00451 -3.04740 D8 0.10420 -0.00018 0.00000 0.00497 0.00497 0.10917 D9 1.04594 -0.00015 0.00000 0.00131 0.00131 1.04726 D10 -2.08113 -0.00018 0.00000 0.00177 0.00177 -2.07936 D11 -0.97201 0.00057 0.00000 0.00422 0.00421 -0.96780 D12 2.18410 0.00054 0.00000 0.00468 0.00467 2.18877 D13 -2.43919 -0.00320 0.00000 -0.18685 -0.18493 -2.62412 D14 0.75571 -0.00311 0.00000 -0.19998 -0.19785 0.55785 D15 -0.09161 0.00065 0.00000 0.03003 0.02997 -0.06165 D16 3.10328 0.00075 0.00000 0.01690 0.01704 3.12032 D17 2.69950 -0.00194 0.00000 0.10703 0.10869 2.80820 D18 0.19671 0.00002 0.00000 -0.05257 -0.05199 0.14472 D19 0.02439 -0.00053 0.00000 -0.01472 -0.01398 0.01041 D20 3.13929 -0.00017 0.00000 -0.01859 -0.01849 3.12081 D21 3.02307 -0.00057 0.00000 0.01910 0.01986 3.04294 D22 -0.14521 -0.00021 0.00000 0.01523 0.01536 -0.12986 D23 0.04639 0.00083 0.00000 -0.00069 -0.00198 0.04441 D24 -3.08474 0.00070 0.00000 0.00126 0.00028 -3.08446 D25 -0.94678 -0.00006 0.00000 0.04256 0.04288 -0.90391 D26 2.18093 -0.00008 0.00000 0.04308 0.04340 2.22432 D27 2.16798 0.00031 0.00000 0.03872 0.03840 2.20639 D28 -0.98750 0.00029 0.00000 0.03924 0.03893 -0.94857 D29 -0.18412 -0.00036 0.00000 0.04499 0.04454 -0.13958 D30 3.12106 -0.00001 0.00000 0.00109 0.00109 3.12214 D31 -0.02336 -0.00003 0.00000 0.00037 0.00037 -0.02299 D32 -0.00701 0.00001 0.00000 0.00057 0.00057 -0.00644 D33 3.13176 -0.00001 0.00000 -0.00015 -0.00015 3.13162 D34 -3.10992 0.00001 0.00000 -0.00115 -0.00115 -3.11107 D35 0.03616 0.00001 0.00000 -0.00182 -0.00182 0.03433 D36 0.01793 -0.00000 0.00000 -0.00065 -0.00065 0.01728 D37 -3.11918 -0.00001 0.00000 -0.00132 -0.00132 -3.12050 D38 -0.00570 -0.00001 0.00000 -0.00005 -0.00005 -0.00575 D39 3.13769 -0.00001 0.00000 -0.00018 -0.00018 3.13752 D40 3.13874 0.00002 0.00000 0.00067 0.00067 3.13942 D41 -0.00104 0.00001 0.00000 0.00055 0.00055 -0.00050 D42 0.00761 -0.00000 0.00000 -0.00039 -0.00039 0.00721 D43 -3.13902 -0.00000 0.00000 -0.00028 -0.00028 -3.13930 D44 -3.13580 0.00000 0.00000 -0.00027 -0.00027 -3.13607 D45 0.00076 0.00000 0.00000 -0.00015 -0.00015 0.00061 D46 0.00335 0.00000 0.00000 0.00030 0.00030 0.00366 D47 3.13533 0.00001 0.00000 0.00057 0.00057 3.13590 D48 -3.13321 0.00000 0.00000 0.00019 0.00019 -3.13302 D49 -0.00123 0.00001 0.00000 0.00045 0.00045 -0.00077 D50 -0.01626 -0.00000 0.00000 0.00022 0.00022 -0.01603 D51 3.12081 0.00000 0.00000 0.00090 0.00090 3.12171 D52 3.13490 -0.00000 0.00000 -0.00004 -0.00004 3.13486 D53 -0.01122 0.00000 0.00000 0.00064 0.00064 -0.01058 D54 -3.14006 0.00003 0.00000 0.01960 0.01960 -3.12046 D55 0.00244 0.00001 0.00000 0.01954 0.01954 0.02198 D56 -0.01323 0.00007 0.00000 0.01917 0.01917 0.00594 D57 3.12927 0.00005 0.00000 0.01911 0.01911 -3.13480 D58 -3.14029 -0.00000 0.00000 0.00036 0.00036 -3.13993 D59 0.00166 -0.00001 0.00000 0.00005 0.00005 0.00172 D60 0.00043 0.00002 0.00000 0.00041 0.00041 0.00084 D61 -3.14080 0.00001 0.00000 0.00011 0.00011 -3.14069 D62 -3.14145 -0.00000 0.00000 -0.00137 -0.00137 3.14037 D63 -0.00310 0.00003 0.00000 -0.00024 -0.00024 -0.00335 D64 0.00106 -0.00003 0.00000 -0.00143 -0.00143 -0.00037 D65 3.13941 0.00000 0.00000 -0.00030 -0.00030 3.13911 D66 -0.00143 0.00000 0.00000 0.00071 0.00071 -0.00071 D67 3.14051 0.00001 0.00000 0.00077 0.00077 3.14128 D68 3.13979 0.00001 0.00000 0.00103 0.00103 3.14082 D69 -0.00145 0.00001 0.00000 0.00109 0.00109 -0.00037 D70 0.00094 -0.00001 0.00000 -0.00084 -0.00084 0.00010 D71 -3.14065 -0.00000 0.00000 -0.00051 -0.00051 -3.14117 D72 -3.14100 -0.00002 0.00000 -0.00090 -0.00090 3.14129 D73 0.00059 -0.00001 0.00000 -0.00057 -0.00057 0.00002 D74 0.00055 0.00001 0.00000 -0.00017 -0.00017 0.00037 D75 -3.14070 0.00000 0.00000 -0.00018 -0.00018 -3.14088 D76 -3.14105 -0.00001 0.00000 -0.00050 -0.00050 -3.14154 D77 0.00089 -0.00001 0.00000 -0.00050 -0.00050 0.00039 D78 -0.00155 0.00002 0.00000 0.00131 0.00131 -0.00024 D79 -3.13996 -0.00001 0.00000 0.00021 0.00021 -3.13975 D80 3.13970 0.00002 0.00000 0.00132 0.00132 3.14101 D81 0.00129 -0.00001 0.00000 0.00021 0.00021 0.00150 Item Value Threshold Converged? Maximum Force 0.009299 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.494170 0.001800 NO RMS Displacement 0.175268 0.001200 NO Predicted change in Energy=-1.158176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108044 0.208644 -0.139005 2 7 0 0.202999 0.440294 1.250446 3 6 0 1.957769 1.053139 2.294995 4 6 0 1.889703 0.534621 3.411928 5 7 0 0.003296 -0.566648 3.259068 6 7 0 -0.245886 -0.314263 2.156955 7 6 0 2.323413 0.211103 4.746609 8 6 0 3.605932 -0.317355 4.951749 9 6 0 4.048425 -0.613201 6.234258 10 6 0 3.225327 -0.381768 7.332122 11 6 0 1.950182 0.140892 7.136793 12 6 0 1.496452 0.426958 5.856380 13 1 0 0.498194 0.815980 5.704740 14 1 0 1.301063 0.319076 7.986033 15 1 0 3.573141 -0.611256 8.332218 16 1 0 5.040880 -1.024698 6.376051 17 1 0 4.246909 -0.495441 4.097459 18 1 0 2.332538 1.667882 1.510602 19 6 0 0.346417 -1.151087 -0.693128 20 6 0 0.167977 -1.411558 -2.155973 21 6 0 0.558664 -2.660007 -2.653807 22 6 0 0.417973 -2.955029 -4.000903 23 6 0 -0.116355 -2.006453 -4.870735 24 6 0 -0.508683 -0.762892 -4.387333 25 6 0 -0.367597 -0.465622 -3.036818 26 1 0 -0.680840 0.507508 -2.681303 27 1 0 -0.924911 -0.024138 -5.061389 28 1 0 -0.226720 -2.237162 -5.923687 29 1 0 0.723538 -3.924047 -4.376728 30 1 0 0.970732 -3.383395 -1.962191 31 8 0 0.818933 -1.984202 0.047048 32 1 0 -1.182487 0.323324 -0.328082 33 1 0 0.385331 1.009072 -0.694613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.442562 0.000000 3 C 3.302289 2.132107 0.000000 4 C 4.087344 2.743332 1.233302 0.000000 5 N 3.487174 2.255743 2.715348 2.189678 0.000000 6 N 2.358785 1.261987 2.597102 2.618454 1.157776 7 C 5.457216 4.095344 2.617849 1.440188 2.863671 8 C 6.323454 5.084647 3.413654 2.458120 3.988270 9 C 7.653114 6.382440 4.760812 3.734049 5.021652 10 C 8.202298 6.840836 5.388721 4.241648 5.196675 11 C 7.561622 6.147468 4.926993 3.746104 4.396331 12 C 6.210210 4.784122 3.645323 2.478221 3.156389 13 H 5.906415 4.479846 3.716580 2.696747 2.852699 14 H 8.247061 6.825582 5.775641 4.616859 4.981255 15 H 9.272809 7.912971 6.467434 5.325059 6.203437 16 H 8.395147 7.198828 5.520688 4.598632 5.941602 17 H 6.116288 5.033319 3.299567 2.662218 4.326225 18 H 3.287402 2.471758 1.064722 2.257305 3.670916 19 C 1.537028 2.516057 4.047708 4.698385 4.009882 20 C 2.601807 3.877405 5.393440 6.144385 5.483034 21 C 3.872711 4.998155 6.343153 6.983585 6.297037 22 C 5.019938 6.257084 7.620677 8.324285 7.653987 23 C 5.224556 6.599804 8.062926 8.892909 8.257182 24 C 4.376378 5.808503 7.350841 8.262220 7.666035 25 C 2.986523 4.418925 6.011838 6.905231 6.307611 26 H 2.623108 4.030427 5.658932 6.613312 6.075349 27 H 4.995130 6.428619 7.974131 8.946025 8.389631 28 H 6.281607 7.669525 9.118377 9.965728 9.336301 29 H 5.977371 7.140275 8.414725 9.050018 8.372351 30 H 4.170193 5.052826 6.227416 6.713905 6.010952 31 O 2.387986 2.775919 3.946601 4.337446 3.604413 32 H 1.096964 2.103569 4.156245 4.844654 3.881466 33 H 1.092155 2.034701 3.378203 4.399081 4.273224 6 7 8 9 10 6 N 0.000000 7 C 3.685596 0.000000 8 C 4.758927 1.402215 0.000000 9 C 5.929155 2.422446 1.388580 0.000000 10 C 6.231872 2.801754 2.411470 1.391530 0.000000 11 C 5.461563 2.420167 2.779553 2.405379 1.391877 12 C 4.155827 1.400732 2.412938 2.781599 2.412646 13 H 3.797089 2.148329 3.392563 3.863559 3.394146 14 H 6.064019 3.398635 3.863204 3.389078 2.149784 15 H 7.266846 3.885188 3.393379 2.151124 1.083435 16 H 6.801131 3.401016 2.141972 1.083698 2.150271 17 H 4.897305 2.149520 1.082764 2.149226 3.394053 18 H 3.315862 3.548807 4.171833 5.519107 6.236043 19 C 3.028872 5.945991 6.571467 7.872919 8.560643 20 C 4.469528 7.411111 7.970980 9.278536 10.021566 21 C 5.412324 8.131652 8.521640 9.765529 10.583962 22 C 6.733021 9.496003 9.862575 11.109585 11.955767 23 C 7.229710 10.166775 10.639063 11.941835 12.756024 24 C 6.564910 9.612405 10.215039 11.558886 12.305841 25 C 5.197403 8.263245 8.923459 10.270145 10.974108 26 H 4.926787 8.017934 8.793196 10.154269 10.785065 27 H 7.256014 10.334591 10.994428 12.356080 13.074842 28 H 8.306303 11.240658 11.689738 12.989601 13.823009 29 H 7.527240 10.143685 10.408502 11.602138 12.486147 30 H 5.278929 7.730340 8.009210 9.183025 10.023833 31 O 2.893828 5.400805 5.882332 7.112723 7.837782 32 H 2.731144 6.168988 7.156538 8.444159 8.865929 33 H 3.206413 5.830935 6.634235 8.003704 8.627194 11 12 13 14 15 11 C 0.000000 12 C 1.388223 0.000000 13 H 2.148206 1.082059 0.000000 14 H 1.083657 2.141317 2.468969 0.000000 15 H 2.151456 3.394157 4.289049 2.479455 0.000000 16 H 3.389652 3.865273 4.947196 4.287656 2.480278 17 H 3.862308 3.392586 4.284395 4.945953 4.289587 18 H 5.842253 4.596163 4.656324 6.694357 7.298494 19 C 8.096229 6.834387 6.695155 8.854408 9.600001 20 C 9.588631 8.327231 8.176905 10.350809 11.056119 21 C 10.277996 9.101213 9.052704 11.073946 11.574852 22 C 11.661075 10.476974 10.412803 12.457377 12.944274 23 C 12.371839 11.117267 10.962868 13.142056 13.779583 24 C 11.818136 10.505711 10.264336 12.551734 13.359314 25 C 10.451905 9.130188 8.877327 11.176020 12.033520 26 H 10.171121 8.811306 8.474137 10.851521 11.859411 27 H 12.533517 11.192147 10.892225 13.240392 14.140930 28 H 13.452515 12.199870 12.044397 14.224935 14.842956 29 H 12.271494 11.146530 11.142470 13.083405 13.439201 30 H 9.806703 8.713508 8.754420 10.620008 10.974158 31 O 7.487338 6.326220 6.320868 8.280399 8.838251 32 H 8.097608 6.740550 6.281906 8.677128 9.924224 33 H 8.033269 6.670004 6.403260 8.756042 9.709339 16 17 18 19 20 16 H 0.000000 17 H 2.470320 0.000000 18 H 6.185280 3.877707 0.000000 19 C 8.486886 6.212361 4.092393 0.000000 20 C 9.833121 7.522125 5.254716 1.496530 0.000000 21 C 10.212875 7.991752 6.262551 2.483174 1.399679 22 C 11.522961 9.289446 7.444028 3.768383 2.418382 23 C 12.411733 10.087108 7.760108 4.289314 2.793686 24 C 12.112664 9.730308 6.983325 3.811699 2.420250 25 C 10.870432 8.496615 5.702771 2.544123 1.399115 26 H 10.822264 8.440393 5.291406 2.785505 2.163164 27 H 12.938579 10.528740 7.527614 4.687003 3.400115 28 H 13.435074 11.111720 8.778828 5.372783 3.877251 29 H 11.944368 9.797007 8.277633 4.626061 3.398971 30 H 9.573705 7.469470 6.279347 2.642630 2.137781 31 O 7.668231 5.511194 4.215532 1.210460 2.367481 32 H 9.246234 7.052243 4.188555 2.155155 2.859153 33 H 8.706586 6.335558 3.014733 2.160510 2.835888 21 22 23 24 25 21 C 0.000000 22 C 1.386182 0.000000 23 C 2.407811 1.393524 0.000000 24 C 2.782695 2.411117 1.390698 0.000000 25 C 2.412464 2.782755 2.408430 1.390024 0.000000 26 H 3.401511 3.864958 3.381161 2.134032 1.082356 27 H 3.865909 3.393831 2.149345 1.083215 2.145786 28 H 3.389357 2.151292 1.083566 2.147873 3.390016 29 H 2.143231 1.083333 2.150960 3.392843 3.866088 30 H 1.082323 2.155316 3.396668 3.864844 3.385166 31 O 2.796260 4.182007 5.005981 4.787265 3.636505 32 H 4.164237 5.176745 5.215380 4.255749 2.936619 33 H 4.163007 5.162046 5.175430 4.192291 2.868370 26 27 28 29 30 26 H 0.000000 27 H 2.450924 0.000000 28 H 4.272293 2.475582 0.000000 29 H 4.948275 4.288990 2.478236 0.000000 30 H 4.287650 4.948040 4.294321 2.486644 0.000000 31 O 3.987711 5.742733 6.066882 4.831345 2.453126 32 H 2.413136 4.753028 6.227389 6.169654 4.587639 33 H 2.309811 4.674718 6.185132 6.165064 4.609036 31 32 33 31 O 0.000000 32 H 3.077512 0.000000 33 H 3.114123 1.750042 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550477 -1.316053 -0.204613 2 7 0 0.109890 -1.365955 -0.148001 3 6 0 -1.449209 -0.676733 -1.428651 4 6 0 -2.408313 -0.425186 -0.695249 5 7 0 -1.582247 -0.912757 1.273146 6 7 0 -0.509609 -1.190526 0.937382 7 6 0 -3.739535 0.014726 -0.365908 8 6 0 -4.190309 1.263625 -0.816752 9 6 0 -5.478784 1.693136 -0.527775 10 6 0 -6.340275 0.884810 0.207616 11 6 0 -5.899847 -0.355506 0.660343 12 6 0 -4.608786 -0.785798 0.386165 13 1 0 -4.261940 -1.742295 0.754487 14 1 0 -6.562800 -0.988697 1.238162 15 1 0 -7.345954 1.220759 0.430280 16 1 0 -5.811085 2.662595 -0.880090 17 1 0 -3.520405 1.891504 -1.390664 18 1 0 -0.903341 -0.810276 -2.332988 19 6 0 2.176369 0.018313 0.231482 20 6 0 3.656053 0.185178 0.082178 21 6 0 4.227407 1.391336 0.503890 22 6 0 5.592659 1.601145 0.387412 23 6 0 6.407674 0.607701 -0.151781 24 6 0 5.851264 -0.595050 -0.573493 25 6 0 4.482293 -0.806451 -0.457750 26 1 0 4.070171 -1.750355 -0.790458 27 1 0 6.482821 -1.369043 -0.992331 28 1 0 7.474940 0.771503 -0.242488 29 1 0 6.025457 2.538201 0.716381 30 1 0 3.577782 2.150139 0.920575 31 8 0 1.482293 0.894690 0.695633 32 1 0 1.997649 -2.123717 0.387879 33 1 0 1.817279 -1.518330 -1.244182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2507139 0.1122936 0.1084294 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.4378958512 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.38D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.94D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001630 -0.001682 0.001402 Ang= 0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082826320 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0041 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 -0.001147084 -0.000563155 -0.001322084 2 7 0.001192881 0.001074841 0.003563446 3 6 0.000627627 -0.000998153 -0.000448963 4 6 -0.000943861 0.001273149 -0.000167793 5 7 0.000316925 0.000003637 0.000926514 6 7 -0.000721117 -0.000902056 -0.003169073 7 6 0.000269603 -0.000282000 -0.000091317 8 6 0.000068018 0.000170524 0.000002181 9 6 0.000009833 -0.000018636 0.000042738 10 6 0.000014646 -0.000004632 -0.000043019 11 6 -0.000000771 0.000029360 -0.000001572 12 6 -0.000028280 -0.000020372 -0.000021480 13 1 -0.000026611 -0.000078693 -0.000013957 14 1 0.000001620 0.000004919 -0.000005505 15 1 -0.000000676 -0.000001111 -0.000001726 16 1 -0.000007393 -0.000008471 -0.000003382 17 1 -0.000008187 -0.000022414 0.000011385 18 1 0.000063832 0.000132214 -0.000015454 19 6 0.000222410 -0.000209345 0.000409297 20 6 0.000136504 0.000040746 -0.000131398 21 6 -0.000013508 0.000052780 0.000067895 22 6 -0.000014668 0.000016306 -0.000040131 23 6 0.000021383 -0.000009670 -0.000001234 24 6 0.000000720 -0.000020494 -0.000018716 25 6 -0.000041636 -0.000020672 0.000083465 26 1 -0.000006003 0.000046637 0.000045855 27 1 -0.000000651 0.000001695 -0.000001568 28 1 -0.000000592 0.000000293 0.000001517 29 1 -0.000004276 -0.000004262 0.000001162 30 1 0.000016103 -0.000010962 -0.000004635 31 8 -0.000189393 0.000075548 0.000189327 32 1 0.000004977 0.000232976 0.000103375 33 1 0.000187625 0.000019473 0.000054851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003563446 RMS 0.000601847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001579938 RMS 0.000284884 Search for a saddle point. Step number 27 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07486 0.00182 0.00246 0.00263 0.00352 Eigenvalues --- 0.00407 0.00722 0.01202 0.01455 0.01580 Eigenvalues --- 0.01688 0.01700 0.01752 0.01780 0.01929 Eigenvalues --- 0.02170 0.02189 0.02286 0.02344 0.02429 Eigenvalues --- 0.02472 0.02500 0.02625 0.02698 0.02796 Eigenvalues --- 0.02815 0.02828 0.02847 0.03196 0.03414 Eigenvalues --- 0.04590 0.05259 0.05453 0.09934 0.10765 Eigenvalues --- 0.10931 0.10978 0.11337 0.11396 0.11537 Eigenvalues --- 0.11873 0.12133 0.12392 0.12433 0.12740 Eigenvalues --- 0.12798 0.14385 0.17562 0.18445 0.18706 Eigenvalues --- 0.19209 0.19300 0.19414 0.19596 0.19669 Eigenvalues --- 0.20270 0.21211 0.23362 0.24060 0.26786 Eigenvalues --- 0.28456 0.29670 0.31630 0.31931 0.32073 Eigenvalues --- 0.33324 0.34278 0.35336 0.35488 0.35567 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36247 Eigenvalues --- 0.36438 0.36928 0.38138 0.40925 0.41215 Eigenvalues --- 0.41716 0.41857 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47050 0.50449 0.50464 0.69201 Eigenvalues --- 0.80629 0.82282 0.83930 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 -0.72134 -0.56701 -0.23666 0.12156 -0.11512 A12 R6 A9 A16 R7 1 -0.10971 0.10838 0.10281 0.08922 0.06515 RFO step: Lambda0=5.055691965D-06 Lambda=-2.17238794D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06238826 RMS(Int)= 0.00108204 Iteration 2 RMS(Cart)= 0.00185625 RMS(Int)= 0.00003503 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00003502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72605 0.00078 0.00000 -0.00187 -0.00187 2.72418 R2 2.90456 -0.00014 0.00000 0.00225 0.00225 2.90682 R3 2.07296 0.00000 0.00000 -0.00056 -0.00056 2.07241 R4 2.06387 0.00007 0.00000 -0.00047 -0.00047 2.06341 R5 4.02910 -0.00061 0.00000 -0.02117 -0.02114 4.00796 R6 2.38481 -0.00117 0.00000 -0.00348 -0.00345 2.38136 R7 2.33060 -0.00056 0.00000 -0.00145 -0.00146 2.32914 R8 2.01203 0.00011 0.00000 0.00048 0.00048 2.01251 R9 4.13789 0.00038 0.00000 0.04581 0.04578 4.18367 R10 2.72156 0.00002 0.00000 -0.00075 -0.00075 2.72081 R11 2.18788 0.00098 0.00000 0.00213 0.00213 2.19001 R12 2.64980 0.00001 0.00000 0.00070 0.00070 2.65050 R13 2.64700 -0.00003 0.00000 0.00026 0.00026 2.64726 R14 2.62404 0.00001 0.00000 -0.00016 -0.00017 2.62387 R15 2.04613 -0.00001 0.00000 0.00002 0.00002 2.04614 R16 2.62961 -0.00003 0.00000 0.00005 0.00005 2.62966 R17 2.04789 -0.00000 0.00000 0.00000 0.00000 2.04790 R18 2.63027 0.00001 0.00000 -0.00000 -0.00000 2.63027 R19 2.04740 -0.00000 0.00000 0.00002 0.00002 2.04742 R20 2.62336 -0.00002 0.00000 -0.00005 -0.00005 2.62331 R21 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R22 2.04479 -0.00000 0.00000 -0.00019 -0.00019 2.04461 R23 2.82803 -0.00003 0.00000 -0.00050 -0.00050 2.82753 R24 2.28744 -0.00001 0.00000 -0.00043 -0.00043 2.28700 R25 2.64501 -0.00006 0.00000 -0.00022 -0.00022 2.64479 R26 2.64394 -0.00005 0.00000 -0.00022 -0.00022 2.64373 R27 2.61950 0.00003 0.00000 0.00014 0.00014 2.61965 R28 2.04529 0.00001 0.00000 0.00006 0.00006 2.04535 R29 2.63338 -0.00001 0.00000 -0.00002 -0.00002 2.63335 R30 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R31 2.62804 0.00001 0.00000 0.00003 0.00003 2.62807 R32 2.04764 -0.00000 0.00000 -0.00001 -0.00001 2.04763 R33 2.62676 0.00003 0.00000 0.00005 0.00005 2.62682 R34 2.04698 0.00000 0.00000 0.00000 0.00000 2.04698 R35 2.04536 0.00006 0.00000 0.00021 0.00021 2.04556 A1 2.01036 -0.00117 0.00000 -0.00475 -0.00475 2.00561 A2 1.93952 0.00032 0.00000 0.00227 0.00228 1.94179 A3 1.84929 0.00015 0.00000 -0.00417 -0.00417 1.84511 A4 1.89647 0.00047 0.00000 0.00391 0.00391 1.90039 A5 1.90856 0.00039 0.00000 0.00070 0.00067 1.90923 A6 1.85268 -0.00009 0.00000 0.00237 0.00236 1.85505 A7 2.33990 0.00009 0.00000 0.00172 0.00167 2.34157 A8 2.11667 -0.00158 0.00000 -0.00720 -0.00739 2.10928 A9 1.68373 0.00130 0.00000 0.01704 0.01704 1.70077 A10 1.85190 -0.00048 0.00000 0.00063 0.00048 1.85238 A11 1.66566 0.00032 0.00000 -0.00057 -0.00073 1.66494 A12 2.76350 0.00015 0.00000 -0.00207 -0.00224 2.76127 A13 1.76784 0.00031 0.00000 -0.00285 -0.00294 1.76490 A14 2.73159 -0.00038 0.00000 0.00105 0.00103 2.73263 A15 1.78355 0.00007 0.00000 0.00148 0.00146 1.78501 A16 1.71351 0.00012 0.00000 -0.01184 -0.01190 1.70162 A17 2.40026 -0.00128 0.00000 -0.00300 -0.00295 2.39731 A18 2.08941 0.00004 0.00000 0.00015 0.00015 2.08956 A19 2.11979 -0.00006 0.00000 0.00039 0.00039 2.12018 A20 2.07390 0.00002 0.00000 -0.00060 -0.00060 2.07330 A21 2.10236 -0.00001 0.00000 0.00045 0.00045 2.10281 A22 2.08060 0.00001 0.00000 -0.00034 -0.00034 2.08026 A23 2.10022 -0.00001 0.00000 -0.00011 -0.00011 2.10011 A24 2.09991 -0.00002 0.00000 -0.00023 -0.00023 2.09968 A25 2.08700 0.00001 0.00000 0.00017 0.00017 2.08717 A26 2.09627 0.00001 0.00000 0.00006 0.00006 2.09633 A27 2.08706 0.00002 0.00000 0.00008 0.00008 2.08714 A28 2.09804 -0.00001 0.00000 -0.00006 -0.00006 2.09798 A29 2.09808 -0.00001 0.00000 -0.00002 -0.00002 2.09805 A30 2.10162 -0.00000 0.00000 0.00008 0.00008 2.10171 A31 2.09501 0.00000 0.00000 -0.00006 -0.00006 2.09495 A32 2.08651 -0.00000 0.00000 -0.00003 -0.00003 2.08648 A33 2.10138 -0.00001 0.00000 0.00020 0.00020 2.10158 A34 2.08177 -0.00000 0.00000 -0.00076 -0.00077 2.08101 A35 2.10003 0.00001 0.00000 0.00055 0.00055 2.10058 A36 2.06136 -0.00010 0.00000 0.00008 0.00008 2.06144 A37 2.09884 -0.00020 0.00000 -0.00099 -0.00099 2.09785 A38 2.12289 0.00029 0.00000 0.00089 0.00089 2.12378 A39 2.05967 0.00010 0.00000 0.00086 0.00086 2.06053 A40 2.14524 -0.00016 0.00000 -0.00139 -0.00139 2.14385 A41 2.07827 0.00006 0.00000 0.00053 0.00053 2.07880 A42 2.10268 -0.00003 0.00000 -0.00038 -0.00038 2.10229 A43 2.06592 0.00003 0.00000 0.00054 0.00054 2.06646 A44 2.11459 0.00000 0.00000 -0.00016 -0.00016 2.11443 A45 2.09513 0.00000 0.00000 0.00004 0.00004 2.09517 A46 2.09310 -0.00000 0.00000 -0.00004 -0.00004 2.09306 A47 2.09495 -0.00000 0.00000 -0.00001 -0.00001 2.09495 A48 2.09426 -0.00000 0.00000 0.00012 0.00012 2.09439 A49 2.09518 0.00000 0.00000 -0.00007 -0.00007 2.09511 A50 2.09374 0.00000 0.00000 -0.00005 -0.00005 2.09369 A51 2.09476 -0.00001 0.00000 -0.00010 -0.00010 2.09466 A52 2.09664 0.00000 0.00000 -0.00000 -0.00000 2.09664 A53 2.09178 0.00000 0.00000 0.00010 0.00010 2.09188 A54 2.10127 -0.00002 0.00000 -0.00022 -0.00022 2.10106 A55 2.10814 -0.00002 0.00000 -0.00033 -0.00033 2.10781 A56 2.07377 0.00004 0.00000 0.00055 0.00055 2.07432 D1 1.40329 0.00009 0.00000 0.06730 0.06727 1.47056 D2 -1.04866 0.00017 0.00000 0.03658 0.03663 -1.01202 D3 -2.71383 0.00008 0.00000 0.07076 0.07072 -2.64310 D4 1.11742 0.00016 0.00000 0.04004 0.04009 1.15750 D5 -0.70889 0.00022 0.00000 0.07235 0.07230 -0.63658 D6 3.12236 0.00030 0.00000 0.04163 0.04166 -3.11916 D7 -3.04740 0.00017 0.00000 0.02111 0.02110 -3.02630 D8 0.10917 0.00017 0.00000 0.02203 0.02202 0.13119 D9 1.04726 0.00023 0.00000 0.01843 0.01844 1.06569 D10 -2.07936 0.00023 0.00000 0.01936 0.01936 -2.06000 D11 -0.96780 -0.00013 0.00000 0.01309 0.01309 -0.95471 D12 2.18877 -0.00013 0.00000 0.01401 0.01401 2.20278 D13 -2.62412 0.00022 0.00000 -0.03981 -0.03996 -2.66408 D14 0.55785 0.00033 0.00000 -0.02062 -0.02072 0.53713 D15 -0.06165 -0.00057 0.00000 -0.01958 -0.01963 -0.08127 D16 3.12032 -0.00046 0.00000 -0.00039 -0.00038 3.11994 D17 2.80820 0.00019 0.00000 0.02229 0.02222 2.83042 D18 0.14472 0.00028 0.00000 0.00313 0.00306 0.14778 D19 0.01041 0.00037 0.00000 0.01870 0.01860 0.02901 D20 3.12081 0.00018 0.00000 -0.00697 -0.00701 3.11380 D21 3.04294 0.00004 0.00000 -0.03277 -0.03281 3.01012 D22 -0.12986 -0.00014 0.00000 -0.05844 -0.05843 -0.18828 D23 0.04441 -0.00027 0.00000 -0.02039 -0.02030 0.02411 D24 -3.08446 -0.00018 0.00000 -0.00995 -0.00991 -3.09437 D25 -0.90391 0.00026 0.00000 0.08030 0.08028 -0.82363 D26 2.22432 0.00023 0.00000 0.07528 0.07526 2.29958 D27 2.20639 0.00007 0.00000 0.05451 0.05453 2.26092 D28 -0.94857 0.00004 0.00000 0.04949 0.04951 -0.89906 D29 -0.13958 -0.00003 0.00000 0.00839 0.00840 -0.13118 D30 3.12214 -0.00002 0.00000 -0.00280 -0.00280 3.11935 D31 -0.02299 -0.00003 0.00000 -0.00277 -0.00276 -0.02575 D32 -0.00644 0.00001 0.00000 0.00208 0.00208 -0.00435 D33 3.13162 -0.00001 0.00000 0.00212 0.00211 3.13373 D34 -3.11107 0.00003 0.00000 0.00418 0.00419 -3.10688 D35 0.03433 0.00006 0.00000 0.00727 0.00727 0.04160 D36 0.01728 0.00000 0.00000 -0.00079 -0.00079 0.01649 D37 -3.12050 0.00003 0.00000 0.00230 0.00230 -3.11821 D38 -0.00575 -0.00001 0.00000 -0.00221 -0.00221 -0.00796 D39 3.13752 -0.00001 0.00000 -0.00128 -0.00128 3.13624 D40 3.13942 -0.00000 0.00000 -0.00224 -0.00224 3.13717 D41 -0.00050 0.00000 0.00000 -0.00131 -0.00131 -0.00181 D42 0.00721 0.00001 0.00000 0.00101 0.00101 0.00822 D43 -3.13930 0.00000 0.00000 0.00119 0.00119 -3.13811 D44 -3.13607 0.00001 0.00000 0.00008 0.00008 -3.13599 D45 0.00061 0.00000 0.00000 0.00026 0.00026 0.00086 D46 0.00366 0.00000 0.00000 0.00029 0.00029 0.00394 D47 3.13590 -0.00001 0.00000 -0.00017 -0.00017 3.13573 D48 -3.13302 0.00001 0.00000 0.00011 0.00011 -3.13291 D49 -0.00077 -0.00000 0.00000 -0.00035 -0.00035 -0.00112 D50 -0.01603 -0.00001 0.00000 -0.00039 -0.00039 -0.01643 D51 3.12171 -0.00004 0.00000 -0.00351 -0.00351 3.11820 D52 3.13486 0.00000 0.00000 0.00006 0.00006 3.13492 D53 -0.01058 -0.00002 0.00000 -0.00306 -0.00306 -0.01364 D54 -3.12046 -0.00003 0.00000 -0.02115 -0.02115 3.14157 D55 0.02198 -0.00004 0.00000 -0.02223 -0.02223 -0.00025 D56 0.00594 -0.00003 0.00000 -0.02211 -0.02211 -0.01617 D57 -3.13480 -0.00004 0.00000 -0.02318 -0.02318 3.12520 D58 -3.13993 -0.00000 0.00000 -0.00005 -0.00005 -3.13999 D59 0.00172 -0.00001 0.00000 -0.00040 -0.00040 0.00132 D60 0.00084 0.00001 0.00000 0.00098 0.00098 0.00182 D61 -3.14069 0.00000 0.00000 0.00063 0.00063 -3.14006 D62 3.14037 0.00000 0.00000 0.00092 0.00092 3.14128 D63 -0.00335 0.00001 0.00000 0.00040 0.00039 -0.00295 D64 -0.00037 -0.00001 0.00000 -0.00017 -0.00017 -0.00054 D65 3.13911 -0.00000 0.00000 -0.00069 -0.00069 3.13841 D66 -0.00071 -0.00000 0.00000 -0.00094 -0.00094 -0.00165 D67 3.14128 -0.00000 0.00000 -0.00073 -0.00073 3.14055 D68 3.14082 0.00001 0.00000 -0.00058 -0.00058 3.14024 D69 -0.00037 0.00001 0.00000 -0.00038 -0.00038 -0.00075 D70 0.00010 -0.00001 0.00000 0.00008 0.00008 0.00018 D71 -3.14117 -0.00000 0.00000 0.00031 0.00031 -3.14086 D72 3.14129 -0.00001 0.00000 -0.00012 -0.00012 3.14116 D73 0.00002 0.00000 0.00000 0.00010 0.00010 0.00013 D74 0.00037 0.00000 0.00000 0.00073 0.00073 0.00110 D75 -3.14088 0.00000 0.00000 0.00066 0.00066 -3.14021 D76 -3.14154 -0.00000 0.00000 0.00050 0.00050 -3.14105 D77 0.00039 -0.00000 0.00000 0.00043 0.00043 0.00083 D78 -0.00024 0.00000 0.00000 -0.00068 -0.00068 -0.00091 D79 -3.13975 -0.00000 0.00000 -0.00016 -0.00016 -3.13992 D80 3.14101 0.00000 0.00000 -0.00061 -0.00061 3.14040 D81 0.00150 -0.00000 0.00000 -0.00010 -0.00010 0.00140 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.278147 0.001800 NO RMS Displacement 0.062350 0.001200 NO Predicted change in Energy=-1.115400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084276 0.201023 -0.138937 2 7 0 0.236851 0.410836 1.250665 3 6 0 1.983127 1.021799 2.287753 4 6 0 1.907449 0.520242 3.411071 5 7 0 0.011795 -0.611483 3.246598 6 7 0 -0.225109 -0.349977 2.142719 7 6 0 2.334693 0.208730 4.750256 8 6 0 3.643016 -0.243957 4.975212 9 6 0 4.079840 -0.523759 6.263159 10 6 0 3.225796 -0.348770 7.347787 11 6 0 1.925715 0.099712 7.133369 12 6 0 1.477779 0.367597 5.847024 13 1 0 0.460381 0.695446 5.679526 14 1 0 1.252807 0.233310 7.972211 15 1 0 3.569328 -0.564503 8.352426 16 1 0 5.092130 -0.877509 6.419799 17 1 0 4.308515 -0.376077 4.131381 18 1 0 2.354923 1.638499 1.503138 19 6 0 0.301005 -1.181912 -0.691362 20 6 0 0.139407 -1.424911 -2.158891 21 6 0 0.490306 -2.683551 -2.660355 22 6 0 0.362284 -2.961842 -4.012343 23 6 0 -0.120340 -1.986505 -4.882783 24 6 0 -0.473732 -0.732873 -4.395331 25 6 0 -0.344421 -0.451993 -3.040108 26 1 0 -0.626509 0.529384 -2.680866 27 1 0 -0.850325 0.026421 -5.069874 28 1 0 -0.221029 -2.204312 -5.939439 29 1 0 0.637348 -3.938696 -4.391431 30 1 0 0.861973 -3.428099 -1.968256 31 8 0 0.705956 -2.044296 0.054939 32 1 0 -1.149612 0.375993 -0.331626 33 1 0 0.457195 0.974304 -0.687670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.441575 0.000000 3 C 3.291907 2.120921 0.000000 4 C 4.083066 2.733171 1.232530 0.000000 5 N 3.482993 2.253782 2.733705 2.213901 0.000000 6 N 2.351465 1.260160 2.603672 2.629411 1.158903 7 C 5.454876 4.085208 2.616983 1.439789 2.886103 8 C 6.343912 5.089495 3.402911 2.458196 4.038434 9 C 7.671506 6.384914 4.752768 3.734116 5.065208 10 C 8.204260 6.832693 5.387637 4.241574 5.217143 11 C 7.545645 6.128235 4.932903 3.746022 4.390431 12 C 6.188658 4.761123 3.654007 2.478262 3.141644 13 H 5.864778 4.443623 3.732210 2.696403 2.797934 14 H 8.220678 6.800210 5.785166 4.616804 4.958347 15 H 9.275672 7.905169 6.466270 5.324989 6.223161 16 H 8.424691 7.207878 5.508818 4.598733 5.995814 17 H 6.153476 5.049377 3.280313 2.662208 4.393184 18 H 3.272986 2.461123 1.064975 2.256311 3.686777 19 C 1.538221 2.512455 4.069521 4.723129 3.989557 20 C 2.602673 3.873568 5.399846 6.159064 5.467838 21 C 3.874075 4.993551 6.359395 7.009622 6.278099 22 C 5.020598 6.252195 7.628089 8.343832 7.638014 23 C 5.224046 6.594999 8.055498 8.898524 8.245906 24 C 4.375012 5.804332 7.333392 8.257132 7.658299 25 C 2.985113 4.415097 5.997970 6.901730 6.298809 26 H 2.619779 4.026956 5.633812 6.597933 6.069912 27 H 4.993141 6.424868 7.946942 8.931719 8.385336 28 H 6.280936 7.664610 9.107842 9.969235 9.326016 29 H 5.978438 7.135270 8.427878 9.076030 8.354708 30 H 4.172807 5.048728 6.258769 6.754227 5.987556 31 O 2.388203 2.770829 4.002195 4.391363 3.566721 32 H 1.096670 2.104077 4.134279 4.834688 3.889429 33 H 1.091908 2.030564 3.344229 4.371394 4.265157 6 7 8 9 10 6 N 0.000000 7 C 3.696483 0.000000 8 C 4.795481 1.402583 0.000000 9 C 5.961611 2.423005 1.388493 0.000000 10 C 6.245117 2.802149 2.411259 1.391557 0.000000 11 C 5.452967 2.420408 2.779365 2.405459 1.391877 12 C 4.139640 1.400871 2.412945 2.781799 2.412682 13 H 3.751242 2.147902 3.392300 3.863621 3.394260 14 H 6.042139 3.398834 3.863015 3.389119 2.149746 15 H 7.280401 3.885594 3.393193 2.151121 1.083446 16 H 6.844321 3.401580 2.141997 1.083700 2.150332 17 H 4.950677 2.149646 1.082772 2.149088 3.393861 18 H 3.319588 3.548017 4.154289 5.505315 6.234387 19 C 3.000154 5.973356 6.645213 7.942174 8.595141 20 C 4.448842 7.431310 8.035256 9.341842 10.052900 21 C 5.387662 8.166039 8.613540 9.857918 10.634708 22 C 6.712053 9.525023 9.946167 11.196000 12.003350 23 C 7.214352 10.180455 10.694829 12.000548 12.785368 24 C 6.553969 9.613304 10.246644 11.592331 12.318071 25 C 5.185203 8.264622 8.954791 10.301942 10.984783 26 H 4.919488 8.005817 8.800137 10.161417 10.778928 27 H 7.249418 10.325334 11.007586 12.371210 13.074931 28 H 8.292156 11.252735 11.743229 13.047035 13.851860 29 H 7.504522 10.180990 10.508051 11.706102 12.545791 30 H 5.249447 7.780349 8.129250 9.303013 10.092501 31 O 2.845422 5.456639 6.006382 7.227525 7.900002 32 H 2.739365 6.163917 7.177475 8.464509 8.868081 33 H 3.198493 5.803631 6.610737 7.980086 8.601410 11 12 13 14 15 11 C 0.000000 12 C 1.388198 0.000000 13 H 2.148432 1.081960 0.000000 14 H 1.083655 2.141276 2.469394 0.000000 15 H 2.151452 3.394175 4.289220 2.479383 0.000000 16 H 3.389738 3.865474 4.947250 4.287691 2.480311 17 H 3.862129 3.392572 4.284046 4.945773 4.289420 18 H 5.852486 4.610198 4.681972 6.711045 7.296626 19 C 8.093742 6.821750 6.643651 8.829852 9.636038 20 C 9.584439 8.312581 8.126483 10.326111 11.090196 21 C 10.282216 9.091760 8.998452 11.051739 11.629793 22 C 11.663804 10.465974 10.359426 12.435094 12.996918 23 C 12.366347 11.100655 10.912950 13.117316 13.813272 24 C 11.805146 10.484525 10.218386 12.524797 13.374602 25 C 10.438272 9.108966 8.831554 11.148630 12.046573 26 H 10.149762 8.785164 8.432382 10.821623 11.854753 27 H 12.515227 11.167592 10.849661 13.212189 14.143573 28 H 13.446759 12.182831 11.994719 14.200288 14.876598 29 H 12.279643 11.138961 11.087415 13.063080 13.505094 30 H 9.819194 8.710059 8.697901 10.600545 11.047463 31 O 7.495916 6.321486 6.261188 8.256496 8.901516 32 H 8.078373 6.714087 6.231218 8.645558 9.928025 33 H 8.005630 6.641680 6.373301 8.727864 9.683834 16 17 18 19 20 16 H 0.000000 17 H 2.470292 0.000000 18 H 6.164102 3.844828 0.000000 19 C 8.579986 6.322053 4.121787 0.000000 20 C 9.920838 7.618992 5.263406 1.496263 0.000000 21 C 10.338654 8.125936 6.284233 2.483483 1.399562 22 C 11.642400 9.411650 7.453474 3.768398 2.418081 23 C 12.495922 10.171695 7.749036 4.288695 2.793285 24 C 12.164159 9.782740 6.958206 3.810674 2.420025 25 C 10.919111 8.549025 5.683106 2.542825 1.399000 26 H 10.839939 8.460557 5.255945 2.783332 2.162950 27 H 12.966975 10.556454 7.488450 4.685829 3.399964 28 H 13.518166 11.192883 8.763257 5.372162 3.876845 29 H 12.087127 9.940224 8.294643 4.626391 3.398720 30 H 9.734434 7.641928 6.320592 2.643955 2.138038 31 O 7.817375 5.690234 4.287115 1.210230 2.367627 32 H 9.279674 7.090500 4.152354 2.158882 2.871189 33 H 8.684926 6.315018 2.973578 2.161869 2.832263 21 22 23 24 25 21 C 0.000000 22 C 1.386257 0.000000 23 C 2.407893 1.393511 0.000000 24 C 2.782923 2.411204 1.390715 0.000000 25 C 2.412640 2.782807 2.408400 1.390052 0.000000 26 H 3.401566 3.865127 3.381471 2.134485 1.082465 27 H 3.866138 3.393893 2.149361 1.083216 2.145872 28 H 3.389404 2.151233 1.083559 2.147850 3.389980 29 H 2.143277 1.083333 2.150945 3.392906 3.866140 30 H 1.082353 2.155314 3.396704 3.865106 3.385478 31 O 2.797851 4.183633 5.006715 4.787107 3.635662 32 H 4.180087 5.193713 5.230089 4.266157 2.944448 33 H 4.156019 5.153223 5.167099 4.186625 2.865463 26 27 28 29 30 26 H 0.000000 27 H 2.451617 0.000000 28 H 4.272681 2.475545 0.000000 29 H 4.948445 4.289010 2.478150 0.000000 30 H 4.287781 4.948303 4.294280 2.486552 0.000000 31 O 3.985463 5.742263 6.067740 4.833597 2.456129 32 H 2.411658 4.760543 6.242420 6.188036 4.603928 33 H 2.311968 4.670310 6.176137 6.155313 4.602706 31 32 33 31 O 0.000000 32 H 3.074145 0.000000 33 H 3.118541 1.751163 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543717 -1.294677 -0.223757 2 7 0 0.104043 -1.323551 -0.155619 3 6 0 -1.449454 -0.643296 -1.429277 4 6 0 -2.413827 -0.409199 -0.698310 5 7 0 -1.563763 -0.874472 1.292236 6 7 0 -0.494719 -1.149750 0.939497 7 6 0 -3.749281 0.016337 -0.368957 8 6 0 -4.240869 1.224898 -0.883699 9 6 0 -5.535422 1.637543 -0.597746 10 6 0 -6.363963 0.850548 0.196350 11 6 0 -5.883910 -0.350052 0.711551 12 6 0 -4.585950 -0.761769 0.441585 13 1 0 -4.206797 -1.684564 0.860310 14 1 0 -6.521080 -0.965935 1.335258 15 1 0 -7.374917 1.172508 0.415824 16 1 0 -5.898678 2.576387 -0.999022 17 1 0 -3.597213 1.834983 -1.504906 18 1 0 -0.904979 -0.781723 -2.334019 19 6 0 2.189744 0.010875 0.270517 20 6 0 3.665909 0.178458 0.092601 21 6 0 4.252562 1.366748 0.542686 22 6 0 5.615762 1.574902 0.401037 23 6 0 6.413027 0.597251 -0.190942 24 6 0 5.841162 -0.588139 -0.640285 25 6 0 4.474123 -0.797514 -0.500249 26 1 0 4.049130 -1.727644 -0.855170 27 1 0 6.459130 -1.350047 -1.099600 28 1 0 7.478666 0.759724 -0.301016 29 1 0 6.060747 2.498319 0.751609 30 1 0 3.616851 2.113365 1.000859 31 8 0 1.512816 0.862014 0.801543 32 1 0 1.984566 -2.137620 0.321940 33 1 0 1.793152 -1.446929 -1.275833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2617340 0.1115267 0.1083140 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.0322598744 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.77D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000766 -0.000690 -0.000321 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082912974 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0041 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 0.000509086 -0.000435972 -0.001748068 2 7 -0.000352336 0.000982153 0.000775524 3 6 -0.000154272 0.000066147 -0.000849318 4 6 -0.000550464 -0.000454176 0.000932418 5 7 -0.000091084 0.000734003 -0.001389434 6 7 0.000842264 -0.001149583 0.002795686 7 6 0.000108497 0.000018902 0.000073207 8 6 0.000012312 0.000087777 -0.000046761 9 6 0.000025048 0.000028288 -0.000015441 10 6 -0.000032706 0.000011012 -0.000014933 11 6 -0.000015961 0.000027862 0.000034933 12 6 -0.000019520 -0.000196249 0.000002324 13 1 0.000038076 0.000015975 0.000040119 14 1 0.000003038 -0.000007429 0.000001150 15 1 -0.000005165 -0.000016858 -0.000002926 16 1 -0.000000829 0.000005438 -0.000002588 17 1 -0.000006485 -0.000053797 0.000009243 18 1 0.000114739 -0.000093121 -0.000031391 19 6 -0.000397158 0.000236387 -0.000100665 20 6 0.000084353 0.000076805 0.000070270 21 6 -0.000028146 -0.000027728 -0.000034751 22 6 0.000002408 -0.000005076 0.000012701 23 6 -0.000005020 -0.000013242 -0.000001961 24 6 -0.000015608 0.000015556 0.000023731 25 6 0.000025385 0.000038009 -0.000053261 26 1 0.000002765 -0.000022649 -0.000012884 27 1 -0.000001428 -0.000000482 -0.000000583 28 1 0.000004119 0.000000966 -0.000003268 29 1 0.000003589 0.000002243 -0.000002385 30 1 -0.000003693 0.000018272 0.000007405 31 8 0.000098102 0.000023389 0.000099883 32 1 -0.000194876 0.000055325 -0.000062992 33 1 0.000000971 0.000031854 -0.000504983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795686 RMS 0.000453074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002210387 RMS 0.000271042 Search for a saddle point. Step number 28 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07510 0.00069 0.00172 0.00262 0.00324 Eigenvalues --- 0.00418 0.00488 0.01175 0.01455 0.01578 Eigenvalues --- 0.01688 0.01700 0.01752 0.01779 0.01957 Eigenvalues --- 0.02170 0.02181 0.02284 0.02344 0.02373 Eigenvalues --- 0.02452 0.02500 0.02625 0.02697 0.02796 Eigenvalues --- 0.02815 0.02828 0.02847 0.03194 0.03413 Eigenvalues --- 0.04596 0.05256 0.05420 0.09957 0.10754 Eigenvalues --- 0.10932 0.10973 0.11396 0.11408 0.11540 Eigenvalues --- 0.11873 0.12131 0.12391 0.12433 0.12741 Eigenvalues --- 0.12797 0.14414 0.17561 0.18435 0.18698 Eigenvalues --- 0.19208 0.19300 0.19414 0.19596 0.19669 Eigenvalues --- 0.20272 0.21210 0.23356 0.24058 0.26779 Eigenvalues --- 0.28455 0.29627 0.31629 0.31931 0.32065 Eigenvalues --- 0.33305 0.34271 0.35336 0.35488 0.35566 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36247 Eigenvalues --- 0.36437 0.36927 0.38136 0.40925 0.41215 Eigenvalues --- 0.41717 0.41856 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47081 0.50449 0.50464 0.69220 Eigenvalues --- 0.80581 0.82275 0.83932 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 0.72548 0.55920 0.23649 -0.12232 0.11483 A12 R6 A9 A16 R7 1 0.11019 -0.10849 -0.10549 -0.08688 -0.06479 RFO step: Lambda0=1.379590044D-06 Lambda=-7.07941749D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06487477 RMS(Int)= 0.00074588 Iteration 2 RMS(Cart)= 0.00329046 RMS(Int)= 0.00026384 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00026384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72418 0.00221 0.00000 0.00159 0.00159 2.72577 R2 2.90682 -0.00037 0.00000 -0.00268 -0.00268 2.90414 R3 2.07241 0.00021 0.00000 0.00077 0.00077 2.07318 R4 2.06341 0.00028 0.00000 0.00063 0.00063 2.06404 R5 4.00796 -0.00007 0.00000 0.00597 0.00631 4.01427 R6 2.38136 0.00141 0.00000 0.00456 0.00480 2.38616 R7 2.32914 0.00092 0.00000 0.00110 0.00102 2.33017 R8 2.01251 0.00001 0.00000 0.00040 0.00040 2.01291 R9 4.18367 -0.00055 0.00000 0.00159 0.00120 4.18486 R10 2.72081 0.00012 0.00000 0.00004 0.00004 2.72084 R11 2.19001 -0.00144 0.00000 -0.00254 -0.00258 2.18743 R12 2.65050 -0.00001 0.00000 0.00022 0.00022 2.65072 R13 2.64726 0.00003 0.00000 0.00003 0.00003 2.64729 R14 2.62387 -0.00002 0.00000 -0.00011 -0.00011 2.62376 R15 2.04614 -0.00000 0.00000 -0.00004 -0.00004 2.04610 R16 2.62966 0.00001 0.00000 0.00010 0.00010 2.62976 R17 2.04790 -0.00000 0.00000 0.00000 0.00000 2.04790 R18 2.63027 -0.00002 0.00000 -0.00009 -0.00009 2.63018 R19 2.04742 -0.00000 0.00000 0.00001 0.00001 2.04743 R20 2.62331 -0.00000 0.00000 0.00006 0.00006 2.62337 R21 2.04781 -0.00000 0.00000 -0.00001 -0.00001 2.04780 R22 2.04461 -0.00004 0.00000 -0.00008 -0.00008 2.04453 R23 2.82753 -0.00003 0.00000 0.00003 0.00003 2.82755 R24 2.28700 0.00008 0.00000 0.00020 0.00020 2.28721 R25 2.64479 0.00001 0.00000 -0.00006 -0.00006 2.64473 R26 2.64373 0.00004 0.00000 0.00011 0.00011 2.64383 R27 2.61965 -0.00001 0.00000 0.00002 0.00002 2.61967 R28 2.04535 -0.00001 0.00000 0.00000 0.00000 2.04535 R29 2.63335 0.00000 0.00000 -0.00004 -0.00004 2.63331 R30 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R31 2.62807 0.00001 0.00000 0.00007 0.00007 2.62814 R32 2.04763 0.00000 0.00000 0.00000 0.00000 2.04763 R33 2.62682 -0.00002 0.00000 -0.00005 -0.00005 2.62676 R34 2.04698 0.00000 0.00000 0.00000 0.00000 2.04699 R35 2.04556 -0.00003 0.00000 -0.00003 -0.00003 2.04553 A1 2.00561 0.00009 0.00000 0.00296 0.00296 2.00857 A2 1.94179 -0.00008 0.00000 -0.00132 -0.00132 1.94047 A3 1.84511 0.00035 0.00000 0.00087 0.00086 1.84597 A4 1.90039 -0.00005 0.00000 -0.00069 -0.00069 1.89970 A5 1.90923 -0.00024 0.00000 0.00013 0.00013 1.90936 A6 1.85505 -0.00007 0.00000 -0.00229 -0.00229 1.85276 A7 2.34157 -0.00021 0.00000 -0.03604 -0.03743 2.30414 A8 2.10928 0.00082 0.00000 -0.00303 -0.00547 2.10381 A9 1.70077 -0.00066 0.00000 -0.00710 -0.00803 1.69274 A10 1.85238 0.00010 0.00000 0.00200 0.00237 1.85474 A11 1.66494 -0.00001 0.00000 0.00091 0.00068 1.66562 A12 2.76127 -0.00009 0.00000 -0.00425 -0.00450 2.75676 A13 1.76490 -0.00018 0.00000 -0.00136 -0.00156 1.76334 A14 2.73263 -0.00005 0.00000 -0.00079 -0.00071 2.73192 A15 1.78501 0.00023 0.00000 0.00178 0.00186 1.78687 A16 1.70162 0.00019 0.00000 -0.00192 -0.00217 1.69945 A17 2.39731 0.00054 0.00000 0.00528 0.00595 2.40326 A18 2.08956 -0.00016 0.00000 -0.00075 -0.00075 2.08881 A19 2.12018 0.00018 0.00000 0.00106 0.00106 2.12124 A20 2.07330 -0.00002 0.00000 -0.00031 -0.00031 2.07299 A21 2.10281 0.00000 0.00000 0.00017 0.00017 2.10299 A22 2.08026 0.00002 0.00000 -0.00011 -0.00011 2.08015 A23 2.10011 -0.00002 0.00000 -0.00007 -0.00007 2.10004 A24 2.09968 0.00000 0.00000 -0.00005 -0.00005 2.09963 A25 2.08717 -0.00000 0.00000 0.00005 0.00005 2.08722 A26 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A27 2.08714 0.00001 0.00000 0.00005 0.00005 2.08719 A28 2.09798 -0.00001 0.00000 -0.00005 -0.00005 2.09794 A29 2.09805 -0.00001 0.00000 -0.00000 -0.00000 2.09805 A30 2.10171 -0.00002 0.00000 -0.00010 -0.00010 2.10161 A31 2.09495 0.00001 0.00000 0.00003 0.00003 2.09499 A32 2.08648 0.00002 0.00000 0.00007 0.00007 2.08655 A33 2.10158 0.00002 0.00000 0.00024 0.00024 2.10182 A34 2.08101 0.00002 0.00000 0.00020 0.00020 2.08121 A35 2.10058 -0.00004 0.00000 -0.00044 -0.00044 2.10014 A36 2.06144 -0.00000 0.00000 -0.00055 -0.00055 2.06089 A37 2.09785 -0.00009 0.00000 0.00010 0.00010 2.09795 A38 2.12378 0.00010 0.00000 0.00046 0.00046 2.12424 A39 2.06053 -0.00002 0.00000 -0.00007 -0.00007 2.06047 A40 2.14385 0.00004 0.00000 0.00010 0.00010 2.14395 A41 2.07880 -0.00002 0.00000 -0.00003 -0.00003 2.07876 A42 2.10229 0.00002 0.00000 0.00007 0.00007 2.10236 A43 2.06646 -0.00003 0.00000 -0.00014 -0.00014 2.06632 A44 2.11443 0.00001 0.00000 0.00007 0.00007 2.11450 A45 2.09517 -0.00000 0.00000 -0.00003 -0.00003 2.09514 A46 2.09306 0.00000 0.00000 0.00002 0.00002 2.09309 A47 2.09495 -0.00000 0.00000 0.00001 0.00001 2.09496 A48 2.09439 -0.00000 0.00000 -0.00001 -0.00001 2.09438 A49 2.09511 0.00000 0.00000 0.00002 0.00002 2.09513 A50 2.09369 -0.00000 0.00000 -0.00001 -0.00001 2.09368 A51 2.09466 0.00000 0.00000 0.00004 0.00004 2.09470 A52 2.09664 -0.00000 0.00000 -0.00003 -0.00003 2.09661 A53 2.09188 -0.00000 0.00000 -0.00001 -0.00001 2.09187 A54 2.10106 0.00001 0.00000 -0.00003 -0.00003 2.10103 A55 2.10781 0.00000 0.00000 0.00004 0.00004 2.10785 A56 2.07432 -0.00001 0.00000 -0.00001 -0.00001 2.07430 D1 1.47056 -0.00007 0.00000 -0.07777 -0.07749 1.39307 D2 -1.01202 0.00020 0.00000 0.02840 0.02813 -0.98390 D3 -2.64310 -0.00014 0.00000 -0.07747 -0.07719 -2.72030 D4 1.15750 0.00013 0.00000 0.02870 0.02842 1.18593 D5 -0.63658 -0.00006 0.00000 -0.08034 -0.08006 -0.71664 D6 -3.11916 0.00021 0.00000 0.02584 0.02556 -3.09360 D7 -3.02630 -0.00010 0.00000 0.00111 0.00111 -3.02519 D8 0.13119 -0.00016 0.00000 0.00034 0.00034 0.13153 D9 1.06569 -0.00001 0.00000 0.00121 0.00121 1.06691 D10 -2.06000 -0.00007 0.00000 0.00045 0.00045 -2.05955 D11 -0.95471 0.00023 0.00000 0.00426 0.00426 -0.95045 D12 2.20278 0.00017 0.00000 0.00349 0.00349 2.20627 D13 -2.66408 -0.00012 0.00000 0.06575 0.06521 -2.59888 D14 0.53713 -0.00013 0.00000 0.07476 0.07433 0.61146 D15 -0.08127 0.00002 0.00000 -0.02051 -0.02039 -0.10166 D16 3.11994 0.00001 0.00000 -0.01150 -0.01126 3.10868 D17 2.83042 -0.00009 0.00000 -0.05563 -0.05652 2.77390 D18 0.14778 0.00014 0.00000 0.02895 0.02923 0.17700 D19 0.02901 0.00000 0.00000 0.01082 0.01076 0.03977 D20 3.11380 -0.00003 0.00000 -0.00498 -0.00498 3.10881 D21 3.01012 0.00005 0.00000 -0.01188 -0.01194 2.99818 D22 -0.18828 0.00002 0.00000 -0.02768 -0.02768 -0.21596 D23 0.02411 0.00006 0.00000 -0.00135 -0.00123 0.02288 D24 -3.09437 0.00007 0.00000 0.00512 0.00522 -3.08915 D25 -0.82363 0.00009 0.00000 0.02783 0.02780 -0.79582 D26 2.29958 0.00012 0.00000 0.02805 0.02803 2.32761 D27 2.26092 0.00006 0.00000 0.01192 0.01195 2.27286 D28 -0.89906 0.00008 0.00000 0.01215 0.01217 -0.88688 D29 -0.13118 -0.00016 0.00000 -0.02322 -0.02362 -0.15480 D30 3.11935 0.00001 0.00000 0.00011 0.00011 3.11946 D31 -0.02575 -0.00001 0.00000 -0.00076 -0.00076 -0.02651 D32 -0.00435 -0.00002 0.00000 -0.00013 -0.00013 -0.00448 D33 3.13373 -0.00004 0.00000 -0.00099 -0.00099 3.13274 D34 -3.10688 -0.00001 0.00000 -0.00026 -0.00026 -3.10715 D35 0.04160 -0.00002 0.00000 -0.00076 -0.00076 0.04084 D36 0.01649 0.00002 0.00000 -0.00004 -0.00004 0.01645 D37 -3.11821 -0.00000 0.00000 -0.00054 -0.00054 -3.11875 D38 -0.00796 0.00002 0.00000 0.00025 0.00025 -0.00771 D39 3.13624 0.00000 0.00000 -0.00005 -0.00005 3.13619 D40 3.13717 0.00003 0.00000 0.00113 0.00113 3.13830 D41 -0.00181 0.00002 0.00000 0.00083 0.00083 -0.00098 D42 0.00822 -0.00001 0.00000 -0.00021 -0.00021 0.00802 D43 -3.13811 -0.00001 0.00000 -0.00044 -0.00044 -3.13855 D44 -3.13599 0.00001 0.00000 0.00009 0.00009 -3.13589 D45 0.00086 -0.00000 0.00000 -0.00014 -0.00014 0.00073 D46 0.00394 0.00000 0.00000 0.00004 0.00004 0.00398 D47 3.13573 -0.00000 0.00000 -0.00010 -0.00010 3.13563 D48 -3.13291 0.00001 0.00000 0.00027 0.00027 -3.13264 D49 -0.00112 0.00001 0.00000 0.00013 0.00013 -0.00099 D50 -0.01643 -0.00001 0.00000 0.00008 0.00008 -0.01634 D51 3.11820 0.00001 0.00000 0.00059 0.00059 3.11879 D52 3.13492 -0.00000 0.00000 0.00022 0.00022 3.13514 D53 -0.01364 0.00002 0.00000 0.00073 0.00073 -0.01291 D54 3.14157 -0.00000 0.00000 0.00690 0.00690 -3.13472 D55 -0.00025 -0.00001 0.00000 0.00664 0.00664 0.00639 D56 -0.01617 0.00006 0.00000 0.00767 0.00767 -0.00850 D57 3.12520 0.00005 0.00000 0.00741 0.00741 3.13261 D58 -3.13999 -0.00001 0.00000 -0.00014 -0.00014 -3.14013 D59 0.00132 -0.00001 0.00000 -0.00030 -0.00030 0.00101 D60 0.00182 -0.00000 0.00000 0.00011 0.00011 0.00193 D61 -3.14006 -0.00000 0.00000 -0.00005 -0.00005 -3.14011 D62 3.14128 0.00001 0.00000 -0.00007 -0.00007 3.14121 D63 -0.00295 0.00000 0.00000 0.00022 0.00022 -0.00273 D64 -0.00054 0.00001 0.00000 -0.00033 -0.00033 -0.00087 D65 3.13841 -0.00000 0.00000 -0.00004 -0.00004 3.13837 D66 -0.00165 -0.00000 0.00000 0.00014 0.00014 -0.00151 D67 3.14055 -0.00000 0.00000 0.00018 0.00018 3.14073 D68 3.14024 -0.00000 0.00000 0.00031 0.00031 3.14055 D69 -0.00075 -0.00000 0.00000 0.00034 0.00034 -0.00040 D70 0.00018 0.00000 0.00000 -0.00017 -0.00017 0.00001 D71 -3.14086 0.00000 0.00000 -0.00016 -0.00016 -3.14102 D72 3.14116 0.00000 0.00000 -0.00020 -0.00020 3.14096 D73 0.00013 -0.00000 0.00000 -0.00020 -0.00020 -0.00007 D74 0.00110 0.00000 0.00000 -0.00005 -0.00005 0.00104 D75 -3.14021 0.00000 0.00000 -0.00010 -0.00010 -3.14031 D76 -3.14105 0.00001 0.00000 -0.00006 -0.00006 -3.14111 D77 0.00083 0.00000 0.00000 -0.00010 -0.00010 0.00072 D78 -0.00091 -0.00001 0.00000 0.00031 0.00031 -0.00061 D79 -3.13992 0.00000 0.00000 0.00002 0.00002 -3.13989 D80 3.14040 -0.00000 0.00000 0.00035 0.00035 3.14075 D81 0.00140 0.00000 0.00000 0.00007 0.00007 0.00146 Item Value Threshold Converged? Maximum Force 0.002210 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.198510 0.001800 NO RMS Displacement 0.067207 0.001200 NO Predicted change in Energy=-3.606771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140566 0.251711 -0.132554 2 7 0 0.147886 0.495523 1.259534 3 6 0 1.936733 1.041962 2.266463 4 6 0 1.869792 0.535762 3.388846 5 7 0 -0.054277 -0.551722 3.249188 6 7 0 -0.301578 -0.275768 2.152564 7 6 0 2.318383 0.200353 4.715238 8 6 0 3.625967 -0.269279 4.908196 9 6 0 4.084606 -0.572767 6.183066 10 6 0 3.253460 -0.405346 7.286579 11 6 0 1.954368 0.059718 7.104187 12 6 0 1.484687 0.351555 5.830843 13 1 0 0.467938 0.692882 5.688480 14 1 0 1.299163 0.187493 7.957813 15 1 0 3.613916 -0.639982 8.281008 16 1 0 5.095877 -0.939371 6.314752 17 1 0 4.273332 -0.396515 4.049661 18 1 0 2.308941 1.659839 1.482682 19 6 0 0.273782 -1.134523 -0.650662 20 6 0 0.146416 -1.405480 -2.116678 21 6 0 0.515969 -2.670848 -2.586747 22 6 0 0.419710 -2.974979 -3.935814 23 6 0 -0.049198 -2.019021 -4.834748 24 6 0 -0.420957 -0.758879 -4.378653 25 6 0 -0.323749 -0.452193 -3.026374 26 1 0 -0.619736 0.533799 -2.691855 27 1 0 -0.786859 -0.014591 -5.075441 28 1 0 -0.124935 -2.256924 -5.889153 29 1 0 0.708887 -3.956937 -4.290418 30 1 0 0.876809 -3.399913 -1.872779 31 8 0 0.674547 -1.977674 0.119663 32 1 0 -1.204440 0.407904 -0.350183 33 1 0 0.399395 1.022480 -0.686944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.442414 0.000000 3 C 3.270313 2.124259 0.000000 4 C 4.064785 2.738713 1.233070 0.000000 5 N 3.476942 2.257502 2.733075 2.214535 0.000000 6 N 2.350728 1.262699 2.599889 2.627132 1.157537 7 C 5.436005 4.091463 2.617338 1.439809 2.888673 8 C 6.314061 5.098501 3.398768 2.457777 4.046762 9 C 7.643226 6.393761 4.749788 3.733886 5.073307 10 C 8.185028 6.839696 5.387954 4.241763 5.221406 11 C 7.536314 6.132966 4.936466 3.746670 4.389708 12 C 6.181709 4.764938 3.658663 2.479030 3.138354 13 H 5.869356 4.444879 3.740243 2.697814 2.787812 14 H 8.217723 6.803474 5.790344 4.617615 4.954734 15 H 9.256310 7.912258 6.466578 5.325185 6.227571 16 H 8.390874 7.217809 5.504046 4.598323 6.006001 17 H 6.115032 5.059629 3.272416 2.661357 4.403753 18 H 3.254520 2.464871 1.065187 2.256072 3.687322 19 C 1.536803 2.514309 4.001513 4.653463 3.956780 20 C 2.601036 3.874612 5.329834 6.086808 5.437066 21 C 3.872396 4.995525 6.273529 6.915410 6.234902 22 C 5.018986 6.253792 7.543567 8.250980 7.597439 23 C 5.222566 6.595608 7.983779 8.822524 8.216021 24 C 4.373702 5.803987 7.277314 8.201077 7.639458 25 C 2.983829 4.414704 5.946125 6.851476 6.282133 26 H 2.619007 4.025442 5.601667 6.570591 6.065813 27 H 4.992068 6.423852 7.901760 8.888466 8.374045 28 H 6.279484 7.665123 9.035883 9.892385 9.296342 29 H 5.976798 7.137303 8.336023 8.972354 8.308042 30 H 4.171066 5.051449 6.163361 6.645318 5.934109 31 O 2.387086 2.773695 3.914085 4.293428 3.515458 32 H 1.097080 2.104198 4.137128 4.842270 3.898618 33 H 1.092242 2.032170 3.329624 4.360163 4.263457 6 7 8 9 10 6 N 0.000000 7 C 3.695698 0.000000 8 C 4.797829 1.402699 0.000000 9 C 5.964207 2.423176 1.388433 0.000000 10 C 6.246055 2.802328 2.411220 1.391609 0.000000 11 C 5.451644 2.420613 2.779364 2.405498 1.391831 12 C 4.136909 1.400888 2.412839 2.781728 2.412597 13 H 3.746083 2.148006 3.392307 3.863518 3.393989 14 H 6.039694 3.399010 3.863007 3.389162 2.149718 15 H 7.281591 3.885780 3.393144 2.151146 1.083453 16 H 6.848117 3.401748 2.141975 1.083701 2.150379 17 H 4.954125 2.149667 1.082752 2.148976 3.393797 18 H 3.318151 3.546774 4.146107 5.498284 6.232362 19 C 2.987737 5.895351 6.548793 7.844602 8.509405 20 C 4.438848 7.346510 7.921306 9.224343 9.953654 21 C 5.372696 8.050557 8.462493 9.697769 10.493280 22 C 6.698831 9.408952 9.788636 11.026958 11.856444 23 C 7.205911 10.086291 10.559043 11.856315 12.666415 24 C 6.550148 9.545835 10.142133 11.484104 12.235358 25 C 5.181990 8.206049 8.865164 10.210873 10.915843 26 H 4.921892 7.975509 8.742523 10.105421 10.744896 27 H 7.248984 10.273564 10.918375 12.279931 13.011395 28 H 8.284044 11.156214 11.601842 12.895545 13.727411 29 H 7.488929 10.048650 10.330667 11.512687 12.373986 30 H 5.229939 7.644738 7.958666 9.120272 9.925208 31 O 2.825242 5.344652 5.878736 7.096979 7.777383 32 H 2.747054 6.173478 7.172305 8.462804 8.879999 33 H 3.199940 5.791543 6.586729 7.957552 8.588449 11 12 13 14 15 11 C 0.000000 12 C 1.388227 0.000000 13 H 2.148161 1.081920 0.000000 14 H 1.083649 2.141340 2.469053 0.000000 15 H 2.151415 3.394122 4.288928 2.479365 0.000000 16 H 3.389759 3.865404 4.947149 4.287716 2.480323 17 H 3.862107 3.392456 4.284103 4.945745 4.289335 18 H 5.855547 4.614922 4.691805 6.716753 7.294475 19 C 8.024230 6.759040 6.600138 8.769548 9.548601 20 C 9.509987 8.248711 8.088695 10.264587 10.987329 21 C 10.170506 8.996063 8.932881 10.953139 11.481715 22 C 11.551891 10.372444 10.299639 12.338275 12.841569 23 C 12.283061 11.033008 10.879346 13.051298 13.687337 24 C 11.754484 10.445016 10.210040 12.491710 13.287639 25 C 10.396160 9.075613 8.825341 11.121844 11.974864 26 H 10.139685 8.780558 8.452121 10.826704 11.819699 27 H 12.484518 11.146345 10.859881 13.200683 14.076670 28 H 13.361033 12.114180 11.962209 14.133000 14.744048 29 H 12.145854 11.027461 11.011688 12.943875 13.322242 30 H 9.680708 8.590042 8.607600 10.473223 10.872367 31 O 7.387319 6.220869 6.179505 8.155654 8.777064 32 H 8.103513 6.740895 6.272440 8.679827 9.940426 33 H 8.002911 6.641502 6.384306 8.731472 9.670630 16 17 18 19 20 16 H 0.000000 17 H 2.470204 0.000000 18 H 6.154007 3.831032 0.000000 19 C 8.473941 6.215632 4.062202 0.000000 20 C 9.787923 7.488203 5.198855 1.496276 0.000000 21 C 10.159244 7.958158 6.207242 2.483420 1.399532 22 C 11.449207 9.233996 7.376370 3.768394 2.418113 23 C 12.326750 10.012467 7.681455 4.288733 2.793314 24 C 12.033991 9.654229 6.903462 3.810734 2.420029 25 C 10.810473 8.438396 5.632347 2.542957 1.399057 26 H 10.768353 8.381863 5.222248 2.783549 2.163012 27 H 12.852949 10.441211 7.442894 4.685923 3.399978 28 H 13.338970 11.026599 8.695328 5.372201 3.876874 29 H 11.866803 9.743654 8.212006 4.626355 3.398743 30 H 9.533649 7.458691 6.237886 2.643710 2.137925 31 O 7.681494 5.558435 4.214329 1.210337 2.368026 32 H 9.269870 7.071895 4.155789 2.157431 2.869438 33 H 8.656186 6.281430 2.959708 2.160962 2.828980 21 22 23 24 25 21 C 0.000000 22 C 1.386269 0.000000 23 C 2.407862 1.393489 0.000000 24 C 2.782873 2.411208 1.390750 0.000000 25 C 2.412640 2.782851 2.408432 1.390023 0.000000 26 H 3.401564 3.865153 3.381478 2.134436 1.082447 27 H 3.866091 3.393885 2.149376 1.083218 2.145842 28 H 3.389392 2.151227 1.083561 2.147877 3.389997 29 H 2.143301 1.083332 2.150931 3.392920 3.866184 30 H 1.082354 2.155370 3.396705 3.865056 3.385436 31 O 2.798266 4.184071 5.007165 4.787530 3.636102 32 H 4.176211 5.190232 5.228372 4.266591 2.945740 33 H 4.154938 5.151237 5.162968 4.180303 2.858414 26 27 28 29 30 26 H 0.000000 27 H 2.451559 0.000000 28 H 4.272666 2.475545 0.000000 29 H 4.948470 4.289010 2.478156 0.000000 30 H 4.287729 4.948256 4.294319 2.486655 0.000000 31 O 3.985888 5.742692 6.068198 4.833992 2.456318 32 H 2.416849 4.762451 6.240739 6.183697 4.598843 33 H 2.301544 4.662791 6.171903 6.154300 4.603443 31 32 33 31 O 0.000000 32 H 3.072837 0.000000 33 H 3.118853 1.750257 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548683 -1.353375 -0.236959 2 7 0 0.109804 -1.431405 -0.172939 3 6 0 -1.413808 -0.653228 -1.432114 4 6 0 -2.380555 -0.422270 -0.702374 5 7 0 -1.557457 -0.972941 1.278392 6 7 0 -0.493942 -1.259867 0.922723 7 6 0 -3.706675 0.029907 -0.370726 8 6 0 -4.164605 1.260476 -0.864249 9 6 0 -5.449613 1.700696 -0.576662 10 6 0 -6.302186 0.920195 0.198267 11 6 0 -5.855833 -0.301997 0.692443 12 6 0 -4.567440 -0.741686 0.420611 13 1 0 -4.214818 -1.682084 0.822929 14 1 0 -6.511777 -0.913050 1.301251 15 1 0 -7.305585 1.263964 0.419362 16 1 0 -5.786557 2.656147 -0.961357 17 1 0 -3.501984 1.866060 -1.469686 18 1 0 -0.868448 -0.777070 -2.338685 19 6 0 2.153020 -0.035750 0.273337 20 6 0 3.623347 0.179262 0.097973 21 6 0 4.174592 1.375760 0.570424 22 6 0 5.530835 1.627339 0.432383 23 6 0 6.356449 0.685536 -0.178502 24 6 0 5.819910 -0.507714 -0.650165 25 6 0 4.459951 -0.760701 -0.513521 26 1 0 4.062736 -1.696227 -0.885948 27 1 0 6.459988 -1.241785 -1.124298 28 1 0 7.416630 0.881958 -0.285922 29 1 0 5.948304 2.556754 0.800510 30 1 0 3.517100 2.094143 1.042781 31 8 0 1.449666 0.787698 0.813840 32 1 0 2.015227 -2.188611 0.299979 33 1 0 1.806594 -1.487002 -1.289868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2093924 0.1137584 0.1099733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1302.8793566786 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.67D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999945 -0.010447 0.000921 -0.000346 Ang= -1.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082934054 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0041 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 -0.000084343 -0.000054506 -0.001876287 2 7 0.000178546 -0.000340936 0.002115528 3 6 -0.000309015 0.000315224 0.000038664 4 6 -0.000175946 -0.000205634 0.000089115 5 7 0.000092579 0.000633957 -0.000858216 6 7 0.000315091 -0.000094448 0.000802486 7 6 0.000063260 0.000016766 -0.000006472 8 6 0.000014955 0.000032439 -0.000013047 9 6 0.000004502 0.000012988 -0.000002917 10 6 0.000000720 -0.000001925 -0.000000396 11 6 -0.000002552 0.000022645 0.000006127 12 6 -0.000024443 -0.000125785 0.000024762 13 1 0.000015805 0.000006488 0.000007792 14 1 0.000001665 0.000000062 0.000002715 15 1 -0.000001989 -0.000006752 -0.000000979 16 1 -0.000000236 0.000001720 0.000000098 17 1 0.000000749 -0.000014136 -0.000001769 18 1 0.000068966 -0.000172717 -0.000027476 19 6 -0.000201163 0.000135970 -0.000233621 20 6 0.000033224 -0.000012784 0.000043844 21 6 0.000006725 -0.000025279 -0.000027624 22 6 0.000003818 -0.000010153 0.000015032 23 6 -0.000012961 0.000000486 0.000005037 24 6 -0.000008031 0.000005189 0.000006470 25 6 0.000016344 0.000002988 -0.000035227 26 1 -0.000002521 -0.000023800 -0.000029770 27 1 -0.000000858 -0.000001161 0.000001524 28 1 0.000002461 0.000000594 -0.000000792 29 1 0.000005883 0.000003146 -0.000001367 30 1 -0.000004585 0.000004680 0.000001454 31 8 0.000026168 -0.000072235 0.000038110 32 1 -0.000008707 0.000014350 0.000036438 33 1 -0.000014112 -0.000047440 -0.000119237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115528 RMS 0.000326257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002162187 RMS 0.000190584 Search for a saddle point. Step number 29 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07510 0.00201 0.00249 0.00276 0.00330 Eigenvalues --- 0.00418 0.00469 0.01168 0.01455 0.01578 Eigenvalues --- 0.01688 0.01700 0.01752 0.01778 0.01959 Eigenvalues --- 0.02170 0.02188 0.02285 0.02344 0.02383 Eigenvalues --- 0.02452 0.02500 0.02625 0.02698 0.02796 Eigenvalues --- 0.02815 0.02828 0.02847 0.03194 0.03414 Eigenvalues --- 0.04601 0.05252 0.05410 0.09904 0.10747 Eigenvalues --- 0.10930 0.10971 0.11202 0.11396 0.11534 Eigenvalues --- 0.11873 0.12129 0.12390 0.12433 0.12740 Eigenvalues --- 0.12797 0.14355 0.17554 0.18400 0.18682 Eigenvalues --- 0.19203 0.19299 0.19415 0.19596 0.19669 Eigenvalues --- 0.20273 0.21208 0.23358 0.24018 0.26780 Eigenvalues --- 0.28455 0.29629 0.31628 0.31931 0.32065 Eigenvalues --- 0.33307 0.34272 0.35336 0.35488 0.35566 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36247 Eigenvalues --- 0.36437 0.36927 0.38136 0.40925 0.41215 Eigenvalues --- 0.41716 0.41856 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47055 0.50449 0.50464 0.69242 Eigenvalues --- 0.80612 0.82281 0.83933 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 0.72435 0.55829 0.23592 -0.12249 0.11561 A12 R6 A9 A16 R7 1 0.11057 -0.10819 -0.10422 -0.08613 -0.06490 RFO step: Lambda0=2.655202396D-07 Lambda=-3.15962590D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03026753 RMS(Int)= 0.00011144 Iteration 2 RMS(Cart)= 0.00035237 RMS(Int)= 0.00004362 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72577 0.00216 0.00000 0.00156 0.00156 2.72732 R2 2.90414 0.00003 0.00000 -0.00005 -0.00005 2.90408 R3 2.07318 0.00000 0.00000 0.00008 0.00008 2.07326 R4 2.06404 0.00002 0.00000 -0.00016 -0.00016 2.06388 R5 4.01427 -0.00002 0.00000 0.00417 0.00423 4.01849 R6 2.38616 -0.00017 0.00000 -0.00275 -0.00270 2.38345 R7 2.33017 -0.00002 0.00000 -0.00023 -0.00025 2.32992 R8 2.01291 -0.00006 0.00000 -0.00027 -0.00027 2.01264 R9 4.18486 -0.00036 0.00000 -0.00116 -0.00123 4.18364 R10 2.72084 0.00005 0.00000 0.00027 0.00027 2.72111 R11 2.18743 -0.00083 0.00000 -0.00047 -0.00048 2.18695 R12 2.65072 0.00001 0.00000 0.00007 0.00007 2.65079 R13 2.64729 0.00003 0.00000 -0.00006 -0.00006 2.64723 R14 2.62376 -0.00000 0.00000 -0.00005 -0.00005 2.62371 R15 2.04610 0.00000 0.00000 0.00000 0.00000 2.04611 R16 2.62976 -0.00000 0.00000 0.00003 0.00003 2.62979 R17 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R18 2.63018 -0.00000 0.00000 -0.00004 -0.00004 2.63014 R19 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R20 2.62337 0.00000 0.00000 0.00004 0.00004 2.62341 R21 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R22 2.04453 -0.00001 0.00000 -0.00007 -0.00007 2.04446 R23 2.82755 0.00003 0.00000 -0.00006 -0.00006 2.82749 R24 2.28721 0.00008 0.00000 0.00014 0.00014 2.28734 R25 2.64473 0.00003 0.00000 0.00010 0.00010 2.64483 R26 2.64383 0.00003 0.00000 0.00001 0.00001 2.64385 R27 2.61967 -0.00002 0.00000 -0.00006 -0.00006 2.61961 R28 2.04535 -0.00000 0.00000 -0.00002 -0.00002 2.04533 R29 2.63331 -0.00000 0.00000 0.00003 0.00003 2.63334 R30 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R31 2.62814 -0.00000 0.00000 -0.00002 -0.00002 2.62811 R32 2.04763 0.00000 0.00000 0.00000 0.00000 2.04764 R33 2.62676 -0.00001 0.00000 -0.00001 -0.00001 2.62676 R34 2.04699 -0.00000 0.00000 -0.00001 -0.00001 2.04698 R35 2.04553 -0.00003 0.00000 -0.00003 -0.00003 2.04550 A1 2.00857 0.00024 0.00000 -0.00031 -0.00031 2.00825 A2 1.94047 -0.00013 0.00000 0.00010 0.00010 1.94057 A3 1.84597 0.00005 0.00000 0.00012 0.00012 1.84609 A4 1.89970 -0.00008 0.00000 -0.00019 -0.00019 1.89951 A5 1.90936 -0.00011 0.00000 -0.00004 -0.00004 1.90932 A6 1.85276 0.00002 0.00000 0.00039 0.00039 1.85315 A7 2.30414 -0.00011 0.00000 0.01302 0.01272 2.31686 A8 2.10381 0.00032 0.00000 0.00784 0.00748 2.11129 A9 1.69274 -0.00014 0.00000 0.00177 0.00162 1.69435 A10 1.85474 0.00004 0.00000 -0.00218 -0.00212 1.85263 A11 1.66562 -0.00003 0.00000 -0.00225 -0.00231 1.66332 A12 2.75676 -0.00000 0.00000 0.00523 0.00519 2.76195 A13 1.76334 -0.00022 0.00000 0.00109 0.00106 1.76440 A14 2.73192 0.00002 0.00000 -0.00153 -0.00151 2.73041 A15 1.78687 0.00021 0.00000 0.00037 0.00038 1.78726 A16 1.69945 0.00026 0.00000 0.00195 0.00192 1.70137 A17 2.40326 0.00007 0.00000 -0.00143 -0.00131 2.40195 A18 2.08881 -0.00009 0.00000 -0.00067 -0.00067 2.08814 A19 2.12124 0.00010 0.00000 0.00068 0.00068 2.12192 A20 2.07299 -0.00002 0.00000 -0.00001 -0.00001 2.07299 A21 2.10299 0.00001 0.00000 0.00003 0.00003 2.10302 A22 2.08015 0.00000 0.00000 -0.00007 -0.00007 2.08008 A23 2.10004 -0.00001 0.00000 0.00004 0.00004 2.10007 A24 2.09963 0.00000 0.00000 -0.00005 -0.00005 2.09958 A25 2.08722 -0.00000 0.00000 0.00004 0.00004 2.08726 A26 2.09633 -0.00000 0.00000 0.00001 0.00001 2.09634 A27 2.08719 0.00000 0.00000 0.00004 0.00004 2.08722 A28 2.09794 -0.00000 0.00000 -0.00003 -0.00003 2.09791 A29 2.09805 0.00000 0.00000 -0.00001 -0.00001 2.09804 A30 2.10161 -0.00000 0.00000 -0.00000 -0.00000 2.10160 A31 2.09499 -0.00000 0.00000 -0.00001 -0.00001 2.09498 A32 2.08655 0.00000 0.00000 0.00001 0.00001 2.08656 A33 2.10182 0.00001 0.00000 -0.00001 -0.00001 2.10181 A34 2.08121 0.00000 0.00000 -0.00000 -0.00000 2.08120 A35 2.10014 -0.00001 0.00000 0.00002 0.00002 2.10016 A36 2.06089 0.00023 0.00000 0.00066 0.00066 2.06155 A37 2.09795 -0.00009 0.00000 -0.00027 -0.00027 2.09768 A38 2.12424 -0.00014 0.00000 -0.00039 -0.00039 2.12385 A39 2.06047 -0.00008 0.00000 -0.00020 -0.00020 2.06027 A40 2.14395 0.00011 0.00000 0.00029 0.00029 2.14425 A41 2.07876 -0.00003 0.00000 -0.00009 -0.00009 2.07867 A42 2.10236 0.00002 0.00000 0.00005 0.00005 2.10241 A43 2.06632 -0.00002 0.00000 -0.00009 -0.00009 2.06623 A44 2.11450 -0.00001 0.00000 0.00004 0.00004 2.11455 A45 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A46 2.09309 0.00000 0.00000 0.00001 0.00001 2.09309 A47 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A48 2.09438 0.00000 0.00000 -0.00000 -0.00000 2.09437 A49 2.09513 -0.00000 0.00000 0.00000 0.00000 2.09513 A50 2.09368 -0.00000 0.00000 0.00000 0.00000 2.09368 A51 2.09470 0.00001 0.00000 -0.00000 -0.00000 2.09470 A52 2.09661 -0.00000 0.00000 0.00001 0.00001 2.09663 A53 2.09187 -0.00000 0.00000 -0.00001 -0.00001 2.09186 A54 2.10103 0.00001 0.00000 0.00006 0.00006 2.10108 A55 2.10785 0.00002 0.00000 0.00006 0.00006 2.10791 A56 2.07430 -0.00003 0.00000 -0.00012 -0.00012 2.07418 D1 1.39307 0.00012 0.00000 0.03830 0.03838 1.43144 D2 -0.98390 0.00001 0.00000 -0.00401 -0.00408 -0.98798 D3 -2.72030 0.00009 0.00000 0.03788 0.03795 -2.68235 D4 1.18593 -0.00002 0.00000 -0.00443 -0.00450 1.18142 D5 -0.71664 0.00008 0.00000 0.03846 0.03853 -0.67811 D6 -3.09360 -0.00003 0.00000 -0.00386 -0.00393 -3.09753 D7 -3.02519 -0.00006 0.00000 0.00058 0.00058 -3.02461 D8 0.13153 -0.00007 0.00000 0.00027 0.00027 0.13181 D9 1.06691 -0.00000 0.00000 0.00084 0.00084 1.06775 D10 -2.05955 -0.00001 0.00000 0.00053 0.00053 -2.05902 D11 -0.95045 0.00009 0.00000 0.00050 0.00050 -0.94995 D12 2.20627 0.00008 0.00000 0.00019 0.00019 2.20646 D13 -2.59888 -0.00012 0.00000 -0.03018 -0.03021 -2.62909 D14 0.61146 -0.00018 0.00000 -0.03511 -0.03509 0.57637 D15 -0.10166 0.00012 0.00000 0.00627 0.00626 -0.09540 D16 3.10868 0.00007 0.00000 0.00134 0.00138 3.11006 D17 2.77390 0.00000 0.00000 0.02431 0.02424 2.79814 D18 0.17700 -0.00002 0.00000 -0.00938 -0.00934 0.16767 D19 0.03977 -0.00011 0.00000 -0.00319 -0.00318 0.03659 D20 3.10881 -0.00008 0.00000 -0.00551 -0.00550 3.10331 D21 2.99818 0.00003 0.00000 0.00765 0.00767 3.00585 D22 -0.21596 0.00006 0.00000 0.00533 0.00534 -0.21062 D23 0.02288 0.00012 0.00000 0.00003 0.00002 0.02290 D24 -3.08915 0.00011 0.00000 0.00107 0.00108 -3.08807 D25 -0.79582 0.00004 0.00000 0.00994 0.00995 -0.78588 D26 2.32761 0.00006 0.00000 0.01016 0.01016 2.33778 D27 2.27286 0.00006 0.00000 0.00762 0.00762 2.28048 D28 -0.88688 0.00008 0.00000 0.00784 0.00783 -0.87905 D29 -0.15480 -0.00006 0.00000 0.00763 0.00758 -0.14722 D30 3.11946 0.00000 0.00000 -0.00018 -0.00018 3.11928 D31 -0.02651 0.00000 0.00000 -0.00025 -0.00025 -0.02676 D32 -0.00448 -0.00001 0.00000 -0.00040 -0.00040 -0.00488 D33 3.13274 -0.00001 0.00000 -0.00047 -0.00047 3.13227 D34 -3.10715 0.00000 0.00000 0.00034 0.00034 -3.10681 D35 0.04084 -0.00001 0.00000 0.00018 0.00018 0.04102 D36 0.01645 0.00002 0.00000 0.00054 0.00054 0.01699 D37 -3.11875 0.00000 0.00000 0.00038 0.00038 -3.11837 D38 -0.00771 0.00001 0.00000 0.00008 0.00008 -0.00763 D39 3.13619 0.00000 0.00000 -0.00000 -0.00000 3.13619 D40 3.13830 0.00001 0.00000 0.00016 0.00016 3.13846 D41 -0.00098 0.00000 0.00000 0.00008 0.00008 -0.00090 D42 0.00802 -0.00000 0.00000 0.00009 0.00009 0.00811 D43 -3.13855 -0.00000 0.00000 -0.00003 -0.00003 -3.13858 D44 -3.13589 0.00000 0.00000 0.00018 0.00018 -3.13572 D45 0.00073 -0.00000 0.00000 0.00005 0.00005 0.00078 D46 0.00398 0.00000 0.00000 0.00006 0.00006 0.00404 D47 3.13563 -0.00000 0.00000 -0.00012 -0.00012 3.13551 D48 -3.13264 0.00001 0.00000 0.00018 0.00018 -3.13246 D49 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D50 -0.01634 -0.00001 0.00000 -0.00038 -0.00038 -0.01672 D51 3.11879 0.00000 0.00000 -0.00022 -0.00022 3.11857 D52 3.13514 -0.00001 0.00000 -0.00020 -0.00020 3.13494 D53 -0.01291 0.00001 0.00000 -0.00004 -0.00004 -0.01295 D54 -3.13472 -0.00001 0.00000 -0.00438 -0.00438 -3.13910 D55 0.00639 -0.00001 0.00000 -0.00451 -0.00451 0.00188 D56 -0.00850 0.00000 0.00000 -0.00406 -0.00406 -0.01256 D57 3.13261 -0.00000 0.00000 -0.00419 -0.00419 3.12842 D58 -3.14013 -0.00000 0.00000 -0.00012 -0.00012 -3.14025 D59 0.00101 -0.00000 0.00000 -0.00009 -0.00009 0.00093 D60 0.00193 -0.00000 0.00000 0.00000 0.00000 0.00193 D61 -3.14011 -0.00000 0.00000 0.00004 0.00004 -3.14008 D62 3.14121 0.00001 0.00000 0.00045 0.00045 -3.14152 D63 -0.00273 -0.00000 0.00000 -0.00001 -0.00001 -0.00274 D64 -0.00087 0.00001 0.00000 0.00032 0.00032 -0.00055 D65 3.13837 -0.00000 0.00000 -0.00014 -0.00014 3.13823 D66 -0.00151 -0.00000 0.00000 -0.00029 -0.00029 -0.00179 D67 3.14073 -0.00000 0.00000 -0.00031 -0.00031 3.14041 D68 3.14055 -0.00000 0.00000 -0.00032 -0.00032 3.14023 D69 -0.00040 -0.00000 0.00000 -0.00035 -0.00035 -0.00075 D70 0.00001 0.00000 0.00000 0.00025 0.00025 0.00026 D71 -3.14102 0.00000 0.00000 0.00013 0.00013 -3.14089 D72 3.14096 0.00000 0.00000 0.00027 0.00027 3.14123 D73 -0.00007 0.00000 0.00000 0.00016 0.00016 0.00009 D74 0.00104 0.00000 0.00000 0.00008 0.00008 0.00112 D75 -3.14031 -0.00000 0.00000 0.00007 0.00007 -3.14024 D76 -3.14111 0.00000 0.00000 0.00019 0.00019 -3.14092 D77 0.00072 0.00000 0.00000 0.00018 0.00018 0.00090 D78 -0.00061 -0.00001 0.00000 -0.00036 -0.00036 -0.00097 D79 -3.13989 0.00000 0.00000 0.00009 0.00009 -3.13980 D80 3.14075 -0.00000 0.00000 -0.00035 -0.00035 3.14040 D81 0.00146 0.00000 0.00000 0.00010 0.00010 0.00156 Item Value Threshold Converged? Maximum Force 0.002162 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.091683 0.001800 NO RMS Displacement 0.030156 0.001200 NO Predicted change in Energy=-1.578147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116545 0.231223 -0.137100 2 7 0 0.182315 0.459754 1.256238 3 6 0 1.958271 1.031446 2.276599 4 6 0 1.884133 0.530686 3.400825 5 7 0 -0.030521 -0.570666 3.251121 6 7 0 -0.272167 -0.303955 2.151220 7 6 0 2.324914 0.205071 4.732420 8 6 0 3.637351 -0.245375 4.938049 9 6 0 4.089100 -0.539054 6.217638 10 6 0 3.245944 -0.380793 7.313388 11 6 0 1.941957 0.065015 7.118422 12 6 0 1.479274 0.346726 5.840219 13 1 0 0.458984 0.672785 5.688039 14 1 0 1.277499 0.185402 7.965944 15 1 0 3.600971 -0.607766 8.311543 16 1 0 5.104293 -0.890855 6.359138 17 1 0 4.293891 -0.365583 4.085489 18 1 0 2.331605 1.643467 1.488962 19 6 0 0.276130 -1.156417 -0.668081 20 6 0 0.139005 -1.414678 -2.135473 21 6 0 0.494168 -2.679937 -2.616944 22 6 0 0.388382 -2.972939 -3.967728 23 6 0 -0.076145 -2.005913 -4.857067 24 6 0 -0.433677 -0.745810 -4.389668 25 6 0 -0.326530 -0.450170 -3.035684 26 1 0 -0.611606 0.536006 -2.692396 27 1 0 -0.796208 0.007064 -5.078949 28 1 0 -0.159451 -2.235155 -5.912820 29 1 0 0.666718 -3.954794 -4.331176 30 1 0 0.851516 -3.417733 -1.910245 31 8 0 0.668673 -2.010993 0.093957 32 1 0 -1.179320 0.403454 -0.348094 33 1 0 0.431342 0.998757 -0.688024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.443238 0.000000 3 C 3.281945 2.126496 0.000000 4 C 4.075451 2.738698 1.232940 0.000000 5 N 3.482882 2.255354 2.733450 2.213885 0.000000 6 N 2.355216 1.261269 2.602665 2.628263 1.157285 7 C 5.447350 4.091385 2.616941 1.439951 2.888614 8 C 6.330562 5.098059 3.396012 2.457458 4.050287 9 C 7.659208 6.393440 4.747493 3.733719 5.076663 10 C 8.196991 6.839693 5.387185 4.241872 5.222384 11 C 7.543716 6.133299 4.937358 3.747095 4.387571 12 C 6.187756 4.765266 3.660283 2.479596 3.134409 13 H 5.870132 4.445535 3.743584 2.698627 2.779272 14 H 8.222213 6.804032 5.792054 4.618175 4.950971 15 H 9.268408 7.912277 6.465758 5.325294 6.228723 16 H 8.409358 7.217312 5.500892 4.598024 6.010708 17 H 6.135012 5.058745 3.267858 2.660639 4.408942 18 H 3.260667 2.464707 1.065045 2.256930 3.686086 19 C 1.536775 2.514720 4.035775 4.689135 3.974579 20 C 2.601497 3.875446 5.362801 6.122133 5.454951 21 C 3.872654 4.995644 6.313852 6.960866 6.257676 22 C 5.019493 6.254252 7.582300 8.295073 7.619591 23 C 5.223456 6.596880 8.015834 8.858319 8.234362 24 C 4.374871 5.805953 7.301998 8.227604 7.653422 25 C 2.984993 4.416728 5.969578 6.875883 6.294923 26 H 2.620595 4.028380 5.616106 6.584534 6.073531 27 H 4.993402 6.426277 7.920896 8.908702 8.385112 28 H 6.280430 7.666469 9.067636 9.928248 9.314771 29 H 5.977166 7.137372 8.378150 9.021390 8.332448 30 H 4.170859 5.050679 6.208846 6.698043 5.960158 31 O 2.386940 2.773452 3.960231 4.344290 3.539929 32 H 1.097120 2.105019 4.138582 4.843070 3.901666 33 H 1.092156 2.032902 3.334901 4.364444 4.265356 6 7 8 9 10 6 N 0.000000 7 C 3.696827 0.000000 8 C 4.801476 1.402738 0.000000 9 C 5.967552 2.423210 1.388407 0.000000 10 C 6.247478 2.802308 2.411177 1.391627 0.000000 11 C 5.450833 2.420595 2.779340 2.405521 1.391811 12 C 4.135172 1.400855 2.412839 2.781769 2.412599 13 H 3.741348 2.147943 3.392273 3.863518 3.393955 14 H 6.037545 3.398992 3.862981 3.389175 2.149694 15 H 7.283068 3.885762 3.393098 2.151146 1.083455 16 H 6.852543 3.401795 2.141975 1.083699 2.150400 17 H 4.959242 2.149660 1.082753 2.148975 3.393782 18 H 3.318232 3.548104 4.143536 5.496595 6.233585 19 C 2.995961 5.934355 6.599734 7.895125 8.551329 20 C 4.447304 7.387133 7.977494 9.281403 10.000149 21 C 5.382189 8.104816 8.537248 9.775314 10.557927 22 C 6.708303 9.462688 9.864495 11.106790 11.922603 23 C 7.214650 10.129748 10.622327 11.922669 12.719955 24 C 6.557785 9.577394 10.189701 11.533135 12.273319 25 C 5.189250 8.234254 8.907003 10.253276 10.948547 26 H 4.927614 7.991281 8.768574 10.131195 10.762757 27 H 7.255805 10.297746 10.957208 12.319795 13.040684 28 H 8.292827 11.200353 11.666888 12.964373 13.782886 29 H 7.498773 10.109543 10.416476 11.604200 12.450774 30 H 5.239636 7.708476 8.045114 9.210387 10.001585 31 O 2.833989 5.400871 5.949427 7.166966 7.837096 32 H 2.751350 6.175001 7.180850 8.470739 8.882360 33 H 3.202076 5.796271 6.593864 7.964434 8.593470 11 12 13 14 15 11 C 0.000000 12 C 1.388250 0.000000 13 H 2.148160 1.081880 0.000000 14 H 1.083647 2.141365 2.469081 0.000000 15 H 2.151395 3.394126 4.288901 2.479330 0.000000 16 H 3.389774 3.865442 4.947144 4.287716 2.480323 17 H 3.862084 3.392423 4.284027 4.945719 4.289327 18 H 5.859535 4.619680 4.699061 6.722231 7.295680 19 C 8.055837 6.787118 6.616621 8.794863 9.591102 20 C 9.543307 8.277109 8.103532 10.290532 11.035238 21 C 10.218034 9.036301 8.956267 10.991874 11.548937 22 C 11.599374 10.411822 10.321343 12.376517 12.911052 23 C 12.319652 11.062829 10.893165 13.079137 13.743663 24 C 11.778676 10.464397 10.216136 12.508254 13.327348 25 C 10.417165 9.092725 8.830708 11.136099 12.008733 26 H 10.148629 8.787101 8.449649 10.830137 11.838104 27 H 12.501071 11.158917 10.860328 13.209894 14.107391 28 H 13.398506 12.144360 11.975746 14.161356 14.802759 29 H 12.201573 11.073419 11.038220 12.989744 13.403387 30 H 9.738348 8.639151 8.638307 10.521557 10.951729 31 O 7.434661 6.263821 6.208091 8.195304 8.837202 32 H 8.099739 6.735471 6.260310 8.672182 9.942991 33 H 8.005899 6.643889 6.384449 8.733194 9.675725 16 17 18 19 20 16 H 0.000000 17 H 2.470251 0.000000 18 H 6.150544 3.824761 0.000000 19 C 8.530151 6.274093 4.088663 0.000000 20 C 9.853268 7.554075 5.224584 1.496243 0.000000 21 C 10.248127 8.044671 6.239107 2.483288 1.399584 22 C 11.542055 9.322317 7.406941 3.768291 2.418165 23 C 12.404980 10.087478 7.706317 4.288746 2.793371 24 C 12.092434 9.711990 6.921974 3.810857 2.420071 25 C 10.860512 8.489202 5.649905 2.543134 1.399063 26 H 10.799894 8.415254 5.231895 2.783923 2.163041 27 H 12.901628 10.489752 7.456439 4.686081 3.400003 28 H 13.420696 11.103771 8.719831 5.372215 3.876933 29 H 11.973412 9.842716 8.245385 4.626201 3.398791 30 H 9.636074 7.557407 6.273836 2.643405 2.137903 31 O 7.757701 5.637545 4.250466 1.210409 2.367804 32 H 9.281486 7.085486 4.151988 2.157296 2.870245 33 H 8.664270 6.290241 2.960729 2.160848 2.829353 21 22 23 24 25 21 C 0.000000 22 C 1.386238 0.000000 23 C 2.407844 1.393502 0.000000 24 C 2.782857 2.411207 1.390738 0.000000 25 C 2.412623 2.782835 2.408415 1.390020 0.000000 26 H 3.401576 3.865119 3.381401 2.134348 1.082432 27 H 3.866072 3.393889 2.149372 1.083216 2.145831 28 H 3.389373 2.151240 1.083562 2.147869 3.389985 29 H 2.143274 1.083331 2.150940 3.392915 3.866165 30 H 1.082342 2.155358 3.396697 3.865027 3.385386 31 O 2.797664 4.183441 5.006737 4.787353 3.636104 32 H 4.177983 5.192250 5.229998 4.267448 2.946025 33 H 4.154211 5.150987 5.163962 4.182576 2.860991 26 27 28 29 30 26 H 0.000000 27 H 2.451426 0.000000 28 H 4.272576 2.475549 0.000000 29 H 4.948434 4.289013 2.478167 0.000000 30 H 4.287720 4.948223 4.294316 2.486662 0.000000 31 O 3.986237 5.742594 6.067735 4.833236 2.455438 32 H 2.415703 4.762865 6.242480 6.186043 4.600661 33 H 2.306381 4.665893 6.172983 6.153505 4.601712 31 32 33 31 O 0.000000 32 H 3.072465 0.000000 33 H 3.118720 1.750477 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548230 -1.327239 -0.236666 2 7 0 0.107905 -1.386635 -0.166880 3 6 0 -1.430391 -0.642384 -1.432472 4 6 0 -2.396972 -0.416739 -0.701072 5 7 0 -1.562460 -0.940687 1.281441 6 7 0 -0.496305 -1.218726 0.927440 7 6 0 -3.727071 0.024447 -0.369941 8 6 0 -4.201804 1.241331 -0.881309 9 6 0 -5.490635 1.671000 -0.595000 10 6 0 -6.330374 0.893252 0.196563 11 6 0 -5.867285 -0.315236 0.708661 12 6 0 -4.574897 -0.743986 0.438203 13 1 0 -4.209224 -1.673243 0.854411 14 1 0 -6.513159 -0.923865 1.330519 15 1 0 -7.336787 1.228727 0.416703 16 1 0 -5.840630 2.615992 -0.993620 17 1 0 -3.549049 1.844720 -1.499520 18 1 0 -0.881772 -0.765460 -2.337010 19 6 0 2.171628 -0.020296 0.278071 20 6 0 3.643661 0.177847 0.097515 21 6 0 4.210306 1.367336 0.569602 22 6 0 5.568818 1.603558 0.427123 23 6 0 6.381510 0.653039 -0.187608 24 6 0 5.829698 -0.533356 -0.658907 25 6 0 4.467354 -0.770764 -0.518150 26 1 0 4.058282 -1.701249 -0.890327 27 1 0 6.459697 -1.274213 -1.135969 28 1 0 7.443510 0.837403 -0.298390 29 1 0 5.998144 2.527754 0.794744 30 1 0 3.562718 2.092503 1.045235 31 8 0 1.480945 0.809006 0.826072 32 1 0 2.006059 -2.171168 0.294230 33 1 0 1.800030 -1.458477 -1.291265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289970 0.1126690 0.1092097 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1301.3653861396 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.70D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.003121 -0.000437 0.000128 Ang= 0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082951249 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0041 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 -0.000285749 -0.000271506 -0.000976158 2 7 0.000257084 0.000555963 0.000669059 3 6 -0.000265312 0.000079718 0.000131969 4 6 -0.000039137 -0.000146964 -0.000018591 5 7 0.000037887 0.000107662 0.000215624 6 7 0.000235261 -0.000167879 0.000001703 7 6 0.000018045 -0.000016431 0.000024170 8 6 0.000003691 0.000051769 -0.000008132 9 6 0.000000238 0.000005376 0.000001583 10 6 -0.000003109 -0.000000848 0.000001904 11 6 0.000001582 -0.000006118 0.000000834 12 6 -0.000014840 -0.000079594 0.000003258 13 1 0.000010529 0.000013731 0.000000910 14 1 0.000000618 0.000000099 0.000001262 15 1 0.000000356 -0.000001243 -0.000000285 16 1 0.000000518 0.000001828 -0.000000777 17 1 0.000010229 -0.000003685 0.000004464 18 1 0.000053493 -0.000096707 0.000002346 19 6 -0.000053337 -0.000034352 -0.000005002 20 6 0.000014093 0.000004140 -0.000002561 21 6 -0.000008150 -0.000002295 0.000005406 22 6 -0.000000765 0.000000118 -0.000002897 23 6 0.000000155 -0.000002822 0.000000397 24 6 0.000000522 0.000000971 0.000003761 25 6 0.000009940 0.000004419 -0.000001932 26 1 -0.000002398 0.000000255 -0.000000444 27 1 0.000000489 0.000000185 0.000000582 28 1 0.000000374 -0.000000053 0.000000246 29 1 -0.000000040 0.000000026 0.000000390 30 1 -0.000000351 -0.000000822 -0.000000539 31 8 -0.000000159 -0.000008055 -0.000002357 32 1 -0.000010072 0.000015476 0.000029499 33 1 0.000028318 -0.000002358 -0.000079692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976158 RMS 0.000150017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001106188 RMS 0.000098696 Search for a saddle point. Step number 30 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07510 0.00146 0.00241 0.00260 0.00335 Eigenvalues --- 0.00391 0.00480 0.01163 0.01455 0.01577 Eigenvalues --- 0.01688 0.01700 0.01752 0.01778 0.01942 Eigenvalues --- 0.02170 0.02184 0.02285 0.02344 0.02381 Eigenvalues --- 0.02453 0.02500 0.02625 0.02698 0.02795 Eigenvalues --- 0.02815 0.02828 0.02847 0.03188 0.03414 Eigenvalues --- 0.04608 0.05258 0.05414 0.09977 0.10746 Eigenvalues --- 0.10931 0.10970 0.11331 0.11396 0.11536 Eigenvalues --- 0.11873 0.12129 0.12390 0.12433 0.12741 Eigenvalues --- 0.12797 0.14397 0.17558 0.18423 0.18696 Eigenvalues --- 0.19205 0.19299 0.19415 0.19596 0.19669 Eigenvalues --- 0.20274 0.21205 0.23361 0.24031 0.26782 Eigenvalues --- 0.28454 0.29635 0.31628 0.31930 0.32065 Eigenvalues --- 0.33309 0.34273 0.35336 0.35488 0.35566 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36247 Eigenvalues --- 0.36437 0.36927 0.38136 0.40925 0.41215 Eigenvalues --- 0.41718 0.41857 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47155 0.50449 0.50464 0.69254 Eigenvalues --- 0.80471 0.82245 0.83806 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 -0.72251 -0.55993 -0.23652 0.12257 -0.11634 A12 R6 A9 A16 R7 1 -0.10971 0.10783 0.10475 0.08701 0.06489 RFO step: Lambda0=3.812422893D-08 Lambda=-1.42456883D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02477205 RMS(Int)= 0.00018600 Iteration 2 RMS(Cart)= 0.00030688 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72732 0.00111 0.00000 0.00205 0.00205 2.72938 R2 2.90408 0.00003 0.00000 -0.00008 -0.00008 2.90401 R3 2.07326 0.00001 0.00000 -0.00022 -0.00022 2.07304 R4 2.06388 0.00005 0.00000 0.00002 0.00002 2.06390 R5 4.01849 0.00000 0.00000 0.00459 0.00459 4.02309 R6 2.38345 0.00020 0.00000 -0.00027 -0.00027 2.38319 R7 2.32992 0.00005 0.00000 -0.00041 -0.00041 2.32951 R8 2.01264 -0.00004 0.00000 -0.00024 -0.00024 2.01240 R9 4.18364 -0.00019 0.00000 0.00305 0.00305 4.18668 R10 2.72111 0.00004 0.00000 0.00042 0.00042 2.72154 R11 2.18695 0.00016 0.00000 0.00009 0.00008 2.18704 R12 2.65079 -0.00000 0.00000 0.00025 0.00025 2.65105 R13 2.64723 0.00000 0.00000 -0.00009 -0.00009 2.64715 R14 2.62371 0.00000 0.00000 -0.00012 -0.00012 2.62359 R15 2.04611 0.00000 0.00000 0.00002 0.00002 2.04613 R16 2.62979 -0.00000 0.00000 0.00008 0.00008 2.62988 R17 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R18 2.63014 -0.00001 0.00000 -0.00011 -0.00011 2.63004 R19 2.04743 0.00000 0.00000 0.00001 0.00001 2.04745 R20 2.62341 0.00000 0.00000 0.00010 0.00010 2.62351 R21 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04779 R22 2.04446 -0.00001 0.00000 -0.00016 -0.00016 2.04429 R23 2.82749 -0.00000 0.00000 -0.00012 -0.00012 2.82737 R24 2.28734 0.00000 0.00000 -0.00000 -0.00000 2.28734 R25 2.64483 -0.00000 0.00000 -0.00003 -0.00003 2.64480 R26 2.64385 -0.00000 0.00000 -0.00002 -0.00002 2.64383 R27 2.61961 0.00000 0.00000 0.00002 0.00002 2.61963 R28 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 R29 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R30 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R31 2.62811 0.00000 0.00000 0.00002 0.00002 2.62813 R32 2.04764 -0.00000 0.00000 -0.00000 -0.00000 2.04763 R33 2.62676 -0.00000 0.00000 -0.00001 -0.00001 2.62674 R34 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R35 2.04550 0.00000 0.00000 0.00003 0.00003 2.04553 A1 2.00825 0.00001 0.00000 -0.00075 -0.00075 2.00750 A2 1.94057 -0.00004 0.00000 -0.00067 -0.00067 1.93990 A3 1.84609 0.00005 0.00000 -0.00044 -0.00044 1.84565 A4 1.89951 -0.00001 0.00000 0.00098 0.00098 1.90049 A5 1.90932 -0.00002 0.00000 -0.00004 -0.00004 1.90928 A6 1.85315 0.00000 0.00000 0.00103 0.00103 1.85418 A7 2.31686 0.00035 0.00000 0.00496 0.00495 2.32181 A8 2.11129 -0.00010 0.00000 -0.00029 -0.00030 2.11098 A9 1.69435 -0.00022 0.00000 -0.00018 -0.00019 1.69416 A10 1.85263 0.00013 0.00000 -0.00102 -0.00102 1.85161 A11 1.66332 -0.00007 0.00000 -0.00367 -0.00368 1.65963 A12 2.76195 -0.00006 0.00000 0.00517 0.00517 2.76712 A13 1.76440 -0.00001 0.00000 0.00078 0.00078 1.76518 A14 2.73041 -0.00001 0.00000 -0.00248 -0.00249 2.72792 A15 1.78726 0.00002 0.00000 0.00150 0.00149 1.78875 A16 1.70137 -0.00005 0.00000 -0.00055 -0.00055 1.70081 A17 2.40195 0.00016 0.00000 0.00102 0.00103 2.40298 A18 2.08814 -0.00003 0.00000 -0.00103 -0.00103 2.08711 A19 2.12192 0.00004 0.00000 0.00124 0.00124 2.12315 A20 2.07299 -0.00001 0.00000 -0.00022 -0.00022 2.07277 A21 2.10302 0.00000 0.00000 0.00021 0.00021 2.10323 A22 2.08008 0.00001 0.00000 -0.00010 -0.00010 2.07998 A23 2.10007 -0.00001 0.00000 -0.00011 -0.00011 2.09996 A24 2.09958 0.00000 0.00000 -0.00013 -0.00013 2.09945 A25 2.08726 -0.00000 0.00000 0.00009 0.00009 2.08735 A26 2.09634 -0.00000 0.00000 0.00004 0.00004 2.09638 A27 2.08722 -0.00000 0.00000 0.00003 0.00003 2.08725 A28 2.09791 0.00000 0.00000 -0.00004 -0.00004 2.09786 A29 2.09804 0.00000 0.00000 0.00002 0.00002 2.09806 A30 2.10160 -0.00000 0.00000 0.00004 0.00004 2.10164 A31 2.09498 -0.00000 0.00000 -0.00002 -0.00002 2.09496 A32 2.08656 0.00000 0.00000 -0.00001 -0.00001 2.08655 A33 2.10181 0.00001 0.00000 0.00007 0.00007 2.10187 A34 2.08120 -0.00000 0.00000 -0.00010 -0.00010 2.08111 A35 2.10016 -0.00000 0.00000 0.00003 0.00003 2.10019 A36 2.06155 -0.00000 0.00000 -0.00008 -0.00008 2.06147 A37 2.09768 0.00001 0.00000 -0.00003 -0.00003 2.09765 A38 2.12385 -0.00001 0.00000 0.00012 0.00012 2.12397 A39 2.06027 -0.00000 0.00000 0.00012 0.00012 2.06039 A40 2.14425 -0.00000 0.00000 -0.00020 -0.00020 2.14405 A41 2.07867 0.00000 0.00000 0.00008 0.00008 2.07875 A42 2.10241 -0.00000 0.00000 -0.00006 -0.00006 2.10235 A43 2.06623 0.00000 0.00000 0.00004 0.00004 2.06626 A44 2.11455 -0.00000 0.00000 0.00002 0.00002 2.11457 A45 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A46 2.09309 0.00000 0.00000 -0.00000 -0.00000 2.09309 A47 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A48 2.09437 0.00000 0.00000 0.00002 0.00002 2.09440 A49 2.09513 -0.00000 0.00000 -0.00001 -0.00001 2.09512 A50 2.09368 0.00000 0.00000 -0.00001 -0.00001 2.09367 A51 2.09470 0.00000 0.00000 -0.00002 -0.00002 2.09468 A52 2.09663 0.00000 0.00000 0.00000 0.00000 2.09663 A53 2.09186 -0.00000 0.00000 0.00002 0.00002 2.09188 A54 2.10108 -0.00000 0.00000 -0.00003 -0.00003 2.10105 A55 2.10791 0.00000 0.00000 -0.00003 -0.00003 2.10789 A56 2.07418 -0.00000 0.00000 0.00006 0.00006 2.07425 D1 1.43144 0.00002 0.00000 0.01710 0.01710 1.44854 D2 -0.98798 0.00009 0.00000 0.00842 0.00842 -0.97956 D3 -2.68235 -0.00001 0.00000 0.01728 0.01729 -2.66506 D4 1.18142 0.00006 0.00000 0.00861 0.00860 1.19002 D5 -0.67811 0.00001 0.00000 0.01792 0.01792 -0.66019 D6 -3.09753 0.00007 0.00000 0.00924 0.00924 -3.08830 D7 -3.02461 -0.00002 0.00000 0.00405 0.00405 -3.02056 D8 0.13181 -0.00003 0.00000 0.00376 0.00376 0.13557 D9 1.06775 0.00002 0.00000 0.00471 0.00471 1.07246 D10 -2.05902 0.00002 0.00000 0.00442 0.00442 -2.05460 D11 -0.94995 0.00004 0.00000 0.00296 0.00296 -0.94699 D12 2.20646 0.00003 0.00000 0.00267 0.00267 2.20913 D13 -2.62909 0.00011 0.00000 -0.00741 -0.00743 -2.63652 D14 0.57637 0.00009 0.00000 -0.01075 -0.01073 0.56564 D15 -0.09540 0.00004 0.00000 -0.00066 -0.00067 -0.09607 D16 3.11006 0.00002 0.00000 -0.00399 -0.00397 3.10609 D17 2.79814 0.00015 0.00000 0.00761 0.00760 2.80574 D18 0.16767 -0.00001 0.00000 -0.00050 -0.00049 0.16718 D19 0.03659 -0.00002 0.00000 0.00091 0.00092 0.03751 D20 3.10331 -0.00002 0.00000 -0.00566 -0.00566 3.09765 D21 3.00585 0.00006 0.00000 0.00766 0.00767 3.01352 D22 -0.21062 0.00006 0.00000 0.00109 0.00110 -0.20952 D23 0.02290 0.00002 0.00000 -0.00136 -0.00136 0.02154 D24 -3.08807 0.00002 0.00000 0.00151 0.00152 -3.08655 D25 -0.78588 0.00006 0.00000 0.03655 0.03655 -0.74933 D26 2.33778 0.00007 0.00000 0.03583 0.03584 2.37361 D27 2.28048 0.00006 0.00000 0.02993 0.02993 2.31041 D28 -0.87905 0.00007 0.00000 0.02922 0.02922 -0.84984 D29 -0.14722 -0.00001 0.00000 0.00099 0.00099 -0.14623 D30 3.11928 0.00000 0.00000 -0.00049 -0.00049 3.11879 D31 -0.02676 0.00000 0.00000 -0.00044 -0.00044 -0.02721 D32 -0.00488 -0.00000 0.00000 0.00019 0.00019 -0.00469 D33 3.13227 -0.00000 0.00000 0.00024 0.00024 3.13250 D34 -3.10681 -0.00001 0.00000 0.00067 0.00067 -3.10614 D35 0.04102 -0.00001 0.00000 0.00078 0.00078 0.04179 D36 0.01699 -0.00000 0.00000 -0.00005 -0.00005 0.01695 D37 -3.11837 -0.00001 0.00000 0.00006 0.00006 -3.11831 D38 -0.00763 0.00000 0.00000 -0.00019 -0.00019 -0.00782 D39 3.13619 0.00000 0.00000 -0.00009 -0.00009 3.13610 D40 3.13846 0.00000 0.00000 -0.00024 -0.00024 3.13822 D41 -0.00090 0.00000 0.00000 -0.00014 -0.00014 -0.00104 D42 0.00811 -0.00000 0.00000 0.00006 0.00006 0.00816 D43 -3.13858 -0.00000 0.00000 0.00017 0.00017 -3.13841 D44 -3.13572 -0.00000 0.00000 -0.00005 -0.00005 -3.13577 D45 0.00078 0.00000 0.00000 0.00006 0.00006 0.00084 D46 0.00404 -0.00000 0.00000 0.00008 0.00008 0.00412 D47 3.13551 0.00000 0.00000 0.00010 0.00010 3.13561 D48 -3.13246 -0.00000 0.00000 -0.00003 -0.00003 -3.13249 D49 -0.00099 0.00000 0.00000 -0.00001 -0.00001 -0.00100 D50 -0.01672 0.00000 0.00000 -0.00009 -0.00009 -0.01681 D51 3.11857 0.00001 0.00000 -0.00020 -0.00020 3.11837 D52 3.13494 -0.00000 0.00000 -0.00011 -0.00011 3.13483 D53 -0.01295 0.00000 0.00000 -0.00022 -0.00022 -0.01317 D54 -3.13910 0.00001 0.00000 -0.00412 -0.00412 3.13996 D55 0.00188 0.00001 0.00000 -0.00436 -0.00436 -0.00248 D56 -0.01256 0.00001 0.00000 -0.00383 -0.00383 -0.01639 D57 3.12842 0.00001 0.00000 -0.00407 -0.00407 3.12435 D58 -3.14025 0.00000 0.00000 -0.00006 -0.00006 -3.14031 D59 0.00093 0.00000 0.00000 -0.00012 -0.00012 0.00081 D60 0.00193 0.00000 0.00000 0.00017 0.00017 0.00210 D61 -3.14008 0.00000 0.00000 0.00011 0.00011 -3.13997 D62 -3.14152 -0.00000 0.00000 0.00030 0.00030 -3.14122 D63 -0.00274 -0.00000 0.00000 0.00003 0.00003 -0.00271 D64 -0.00055 -0.00000 0.00000 0.00006 0.00006 -0.00048 D65 3.13823 -0.00000 0.00000 -0.00021 -0.00021 3.13802 D66 -0.00179 -0.00000 0.00000 -0.00025 -0.00025 -0.00204 D67 3.14041 -0.00000 0.00000 -0.00026 -0.00026 3.14015 D68 3.14023 -0.00000 0.00000 -0.00019 -0.00019 3.14004 D69 -0.00075 -0.00000 0.00000 -0.00020 -0.00020 -0.00095 D70 0.00026 -0.00000 0.00000 0.00010 0.00010 0.00036 D71 -3.14089 -0.00000 0.00000 0.00008 0.00008 -3.14081 D72 3.14123 0.00000 0.00000 0.00011 0.00011 3.14134 D73 0.00009 0.00000 0.00000 0.00009 0.00009 0.00018 D74 0.00112 0.00000 0.00000 0.00013 0.00013 0.00125 D75 -3.14024 0.00000 0.00000 0.00013 0.00013 -3.14012 D76 -3.14092 0.00000 0.00000 0.00015 0.00015 -3.14077 D77 0.00090 0.00000 0.00000 0.00015 0.00015 0.00105 D78 -0.00097 0.00000 0.00000 -0.00021 -0.00021 -0.00118 D79 -3.13980 0.00000 0.00000 0.00006 0.00006 -3.13975 D80 3.14040 -0.00000 0.00000 -0.00021 -0.00021 3.14019 D81 0.00156 0.00000 0.00000 0.00006 0.00006 0.00162 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.113836 0.001800 NO RMS Displacement 0.024778 0.001200 NO Predicted change in Energy=-7.141781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104710 0.233915 -0.142834 2 7 0 0.197630 0.459335 1.251386 3 6 0 1.972812 1.028988 2.279274 4 6 0 1.891106 0.530975 3.403958 5 7 0 -0.026667 -0.567234 3.247400 6 7 0 -0.262451 -0.301188 2.146021 7 6 0 2.328299 0.205706 4.737062 8 6 0 3.650573 -0.211936 4.949715 9 6 0 4.100001 -0.504297 6.230353 10 6 0 3.244480 -0.377042 7.320600 11 6 0 1.930890 0.036186 7.118841 12 6 0 1.470826 0.316133 5.839248 13 1 0 0.443605 0.616519 5.681564 14 1 0 1.257012 0.132345 7.962008 15 1 0 3.597623 -0.602762 8.319714 16 1 0 5.122929 -0.830615 6.377104 17 1 0 4.316697 -0.307785 4.101500 18 1 0 2.349926 1.634134 1.488304 19 6 0 0.265641 -1.160888 -0.670963 20 6 0 0.130196 -1.417887 -2.138669 21 6 0 0.469736 -2.688018 -2.618538 22 6 0 0.364588 -2.979940 -3.969614 23 6 0 -0.083947 -2.007019 -4.860729 24 6 0 -0.426041 -0.742061 -4.394864 25 6 0 -0.319253 -0.447428 -3.040640 26 1 0 -0.592209 0.542581 -2.698480 27 1 0 -0.776240 0.015363 -5.085533 28 1 0 -0.166823 -2.235442 -5.916692 29 1 0 0.630983 -3.965527 -4.331904 30 1 0 0.814623 -3.430384 -1.910434 31 8 0 0.640058 -2.021456 0.093447 32 1 0 -1.164394 0.423691 -0.353723 33 1 0 0.456769 0.991312 -0.694124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.444325 0.000000 3 C 3.288594 2.128927 0.000000 4 C 4.080596 2.739810 1.232724 0.000000 5 N 3.484483 2.255710 2.735528 2.215497 0.000000 6 N 2.355860 1.261128 2.604521 2.629204 1.157329 7 C 5.452864 4.093168 2.616274 1.440175 2.891781 8 C 6.343106 5.104024 3.389105 2.457032 4.067703 9 C 7.670858 6.399000 4.742037 3.733565 5.092284 10 C 8.203243 6.842381 5.386002 4.242192 5.227574 11 C 7.544183 6.132722 4.940528 3.747900 4.379977 12 C 6.186629 4.763403 3.665183 2.480610 3.120976 13 H 5.862649 4.439785 3.752890 2.700012 2.747286 14 H 8.219068 6.801593 5.797396 4.619177 4.936068 15 H 9.274806 7.915129 6.464482 5.325619 6.234188 16 H 8.424431 7.224648 5.493048 4.597631 6.031812 17 H 6.152777 5.067380 3.255959 2.659619 4.434142 18 H 3.262892 2.463465 1.064918 2.257700 3.686277 19 C 1.536735 2.514990 4.051406 4.702076 3.973845 20 C 2.601343 3.875691 5.375933 6.133481 5.455086 21 C 3.872568 4.995616 6.329608 6.975146 6.257265 22 C 5.019297 6.254225 7.596479 8.308210 7.619680 23 C 5.223097 6.596979 8.026658 8.868331 8.235169 24 C 4.374419 5.806243 7.309941 8.234769 7.654689 25 C 2.984549 4.417111 5.977864 6.883008 6.295984 26 H 2.619972 4.028922 5.620851 6.588379 6.074950 27 H 4.992894 6.426669 7.926229 8.913588 8.386838 28 H 6.280049 7.666550 9.077908 9.937941 9.315748 29 H 5.977028 7.137249 8.393651 9.036040 8.332272 30 H 4.170931 5.050515 6.227444 6.715203 5.958913 31 O 2.386882 2.773246 3.982372 4.363429 3.536482 32 H 1.097004 2.105411 4.140184 4.844353 3.904413 33 H 1.092167 2.033509 3.337799 4.366178 4.265957 6 7 8 9 10 6 N 0.000000 7 C 3.698976 0.000000 8 C 4.814605 1.402873 0.000000 9 C 5.979466 2.423416 1.388342 0.000000 10 C 6.251446 2.802436 2.411071 1.391671 0.000000 11 C 5.445503 2.420649 2.779205 2.405530 1.391755 12 C 4.126168 1.400809 2.412762 2.781839 2.412622 13 H 3.720318 2.147772 3.392135 3.863499 3.393892 14 H 6.026809 3.399016 3.862844 3.389177 2.149629 15 H 7.287359 3.885897 3.392999 2.151164 1.083462 16 H 6.869111 3.402008 2.141970 1.083699 2.150462 17 H 4.979211 2.149730 1.082764 2.148858 3.393678 18 H 3.317014 3.548987 4.132920 5.488413 6.233838 19 C 2.992218 5.947174 6.629502 7.922221 8.564635 20 C 4.445195 7.398878 8.005783 9.307767 10.012986 21 C 5.379040 8.119898 8.574798 9.810725 10.574794 22 C 6.705959 9.476852 9.900201 11.140981 11.938919 23 C 7.213616 10.140645 10.649590 11.948878 12.732636 24 C 6.557767 9.585235 10.208867 11.551486 12.282428 25 C 5.189033 8.241891 8.925287 10.270557 10.957209 26 H 4.928476 7.995633 8.778689 10.140850 10.767908 27 H 7.256690 10.303290 10.970622 12.332763 13.047310 28 H 8.292034 11.211036 11.693840 12.990510 13.795526 29 H 7.495940 10.125523 10.457334 11.643688 12.469500 30 H 5.235149 7.726679 8.090900 9.253546 10.021930 31 O 2.826111 5.419739 5.993405 7.206566 7.856134 32 H 2.754572 6.177582 7.191271 8.480865 8.886763 33 H 3.202227 5.798068 6.595537 7.966076 8.595319 11 12 13 14 15 11 C 0.000000 12 C 1.388304 0.000000 13 H 2.148154 1.081794 0.000000 14 H 1.083646 2.141403 2.469105 0.000000 15 H 2.151360 3.394163 4.288859 2.479272 0.000000 16 H 3.389784 3.865512 4.947126 4.287718 2.480365 17 H 3.861961 3.392348 4.283898 4.945595 4.289220 18 H 5.867877 4.630406 4.717312 6.734885 7.295794 19 C 8.055252 6.783576 6.598898 8.785412 9.604472 20 C 9.542448 8.273528 8.086599 10.280886 11.048315 21 C 10.216301 9.031126 8.933775 10.978260 11.566215 22 C 11.597593 10.406807 10.299806 12.363104 12.927919 23 C 12.318455 11.059107 10.876636 13.068956 13.756815 24 C 11.778208 10.462071 10.204726 12.501582 13.336783 25 C 10.416913 9.090644 8.819908 11.130095 12.017641 26 H 10.149003 8.786364 8.444141 10.827461 11.843441 27 H 12.501029 11.157536 10.852640 13.205534 14.114298 28 H 13.397232 12.140616 11.959342 14.151044 14.815936 29 H 12.199305 11.067533 11.013619 12.974003 13.422838 30 H 9.736065 8.632761 8.611243 10.504944 10.972532 31 O 7.433458 6.258492 6.182601 8.181304 8.856148 32 H 8.097540 6.731184 6.248802 8.665995 9.947809 33 H 8.007978 6.645985 6.386708 8.735378 9.677567 16 17 18 19 20 16 H 0.000000 17 H 2.470169 0.000000 18 H 6.137174 3.803687 0.000000 19 C 8.566072 6.317851 4.101076 0.000000 20 C 9.888917 7.595975 5.234211 1.496180 0.000000 21 C 10.296782 8.100835 6.251580 2.483309 1.399569 22 C 11.589478 9.375632 7.417554 3.768267 2.418121 23 C 12.441237 10.127913 7.713102 4.288622 2.793303 24 C 12.117517 9.740142 6.925602 3.810679 2.420032 25 C 10.883845 8.515967 5.654091 2.542930 1.399052 26 H 10.812710 8.429722 5.232285 2.783619 2.163028 27 H 12.919285 10.509234 7.457122 4.685884 3.399976 28 H 13.457059 11.143697 8.725916 5.372091 3.876864 29 H 12.028637 9.903831 8.257469 4.626226 3.398755 30 H 9.695545 7.626172 6.289509 2.643536 2.137914 31 O 7.810159 5.702529 4.269966 1.210409 2.367826 32 H 9.295577 7.101157 4.148334 2.157900 2.872874 33 H 8.665722 6.291638 2.959773 2.160794 2.828003 21 22 23 24 25 21 C 0.000000 22 C 1.386248 0.000000 23 C 2.407850 1.393500 0.000000 24 C 2.782894 2.411230 1.390747 0.000000 25 C 2.412658 2.782849 2.408406 1.390013 0.000000 26 H 3.401600 3.865151 3.381436 2.134393 1.082448 27 H 3.866107 3.393906 2.149380 1.083215 2.145833 28 H 3.389374 2.151229 1.083561 2.147869 3.389972 29 H 2.143282 1.083330 2.150938 3.392933 3.866178 30 H 1.082343 2.155379 3.396710 3.865064 3.385420 31 O 2.797888 4.183664 5.006820 4.787312 3.635979 32 H 4.181208 5.195879 5.233433 4.270242 2.948327 33 H 4.152228 5.148609 5.161682 4.180839 2.859776 26 27 28 29 30 26 H 0.000000 27 H 2.451499 0.000000 28 H 4.272617 2.475548 0.000000 29 H 4.948465 4.289023 2.478153 0.000000 30 H 4.287732 4.948259 4.294325 2.486689 0.000000 31 O 3.985928 5.742505 6.067835 4.833552 2.455828 32 H 2.416489 4.765231 6.246020 6.189874 4.603667 33 H 2.306330 4.664468 6.170578 6.150939 4.599877 31 32 33 31 O 0.000000 32 H 3.071604 0.000000 33 H 3.119396 1.751066 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550057 -1.320282 -0.245658 2 7 0 0.108557 -1.375615 -0.174317 3 6 0 -1.437894 -0.636376 -1.436991 4 6 0 -2.402772 -0.415837 -0.702156 5 7 0 -1.559340 -0.936088 1.279355 6 7 0 -0.493426 -1.210207 0.921447 7 6 0 -3.733328 0.022999 -0.368771 8 6 0 -4.223814 1.220417 -0.910683 9 6 0 -5.513198 1.647804 -0.623763 10 6 0 -6.338217 0.886681 0.198905 11 6 0 -5.859697 -0.302360 0.741291 12 6 0 -4.566426 -0.728217 0.470210 13 1 0 -4.188624 -1.641654 0.909727 14 1 0 -6.494080 -0.897809 1.387268 15 1 0 -7.345216 1.220141 0.419463 16 1 0 -5.875263 2.577758 -1.046253 17 1 0 -3.582600 1.810662 -1.553204 18 1 0 -0.886771 -0.754625 -2.340501 19 6 0 2.177690 -0.021599 0.284489 20 6 0 3.649092 0.176948 0.099803 21 6 0 4.219007 1.361053 0.581347 22 6 0 5.577193 1.597166 0.435531 23 6 0 6.386256 0.651779 -0.191767 24 6 0 5.831161 -0.529343 -0.672391 25 6 0 4.469105 -0.766507 -0.528543 26 1 0 4.057378 -1.692867 -0.908058 27 1 0 6.458381 -1.266253 -1.159128 28 1 0 7.448007 0.836029 -0.305087 29 1 0 6.009080 2.517282 0.810315 30 1 0 3.574228 2.082184 1.066833 31 8 0 1.490664 0.800951 0.847068 32 1 0 2.005043 -2.172556 0.273989 33 1 0 1.799297 -1.438491 -1.302415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2313789 0.1123089 0.1090757 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.9246958844 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.67D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001072 -0.000276 -0.000171 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082961211 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0041 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 0.000005682 -0.000221483 -0.000266086 2 7 -0.000258986 0.000207257 0.000068523 3 6 -0.000093564 0.000071321 0.000179537 4 6 0.000228354 -0.000229699 0.000019318 5 7 -0.000138891 0.000138723 -0.000200510 6 7 0.000444001 0.000042245 0.000311197 7 6 -0.000073471 0.000016879 0.000040887 8 6 0.000007616 0.000044160 -0.000006290 9 6 -0.000002627 0.000005798 0.000001070 10 6 -0.000001585 -0.000000101 0.000004236 11 6 -0.000004432 -0.000012607 -0.000001447 12 6 0.000002357 -0.000042980 0.000029842 13 1 0.000017192 0.000019579 0.000005100 14 1 -0.000000206 -0.000001745 0.000001873 15 1 0.000000002 -0.000002543 0.000000102 16 1 0.000001010 0.000001068 -0.000000650 17 1 0.000003700 -0.000001377 0.000006575 18 1 0.000023292 0.000006994 0.000051212 19 6 -0.000073898 -0.000024288 -0.000035741 20 6 -0.000011636 0.000005101 0.000015019 21 6 -0.000011222 -0.000009205 -0.000003485 22 6 0.000002752 -0.000000932 0.000003079 23 6 0.000000493 0.000000991 -0.000000996 24 6 0.000000353 -0.000000416 0.000003897 25 6 0.000011223 0.000008409 -0.000014440 26 1 0.000001077 -0.000008824 -0.000005385 27 1 0.000001474 0.000000308 0.000000134 28 1 0.000000188 -0.000000339 -0.000000213 29 1 -0.000002843 -0.000000679 0.000000804 30 1 -0.000001154 -0.000000584 -0.000001433 31 8 0.000021849 -0.000003203 -0.000057607 32 1 -0.000060929 -0.000011474 -0.000081884 33 1 -0.000037170 0.000003646 -0.000066236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444001 RMS 0.000090201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565976 RMS 0.000075608 Search for a saddle point. Step number 31 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07537 0.00102 0.00205 0.00242 0.00331 Eigenvalues --- 0.00385 0.00490 0.01173 0.01455 0.01576 Eigenvalues --- 0.01688 0.01700 0.01752 0.01777 0.01923 Eigenvalues --- 0.02170 0.02182 0.02285 0.02344 0.02384 Eigenvalues --- 0.02454 0.02500 0.02625 0.02698 0.02795 Eigenvalues --- 0.02815 0.02828 0.02847 0.03183 0.03414 Eigenvalues --- 0.04611 0.05260 0.05415 0.09988 0.10742 Eigenvalues --- 0.10931 0.10969 0.11348 0.11397 0.11537 Eigenvalues --- 0.11873 0.12128 0.12390 0.12433 0.12741 Eigenvalues --- 0.12797 0.14409 0.17558 0.18414 0.18687 Eigenvalues --- 0.19204 0.19299 0.19415 0.19596 0.19669 Eigenvalues --- 0.20274 0.21201 0.23362 0.24026 0.26783 Eigenvalues --- 0.28454 0.29639 0.31628 0.31930 0.32066 Eigenvalues --- 0.33310 0.34273 0.35336 0.35488 0.35567 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36247 Eigenvalues --- 0.36437 0.36927 0.38136 0.40925 0.41215 Eigenvalues --- 0.41717 0.41857 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47167 0.50449 0.50464 0.69256 Eigenvalues --- 0.80344 0.82215 0.83710 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A14 1 -0.72368 -0.56105 -0.23729 0.12135 -0.11511 A12 R6 A9 A16 R7 1 -0.11146 0.10804 0.10519 0.08730 0.06494 RFO step: Lambda0=1.045555835D-06 Lambda=-1.41924180D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02917739 RMS(Int)= 0.00026762 Iteration 2 RMS(Cart)= 0.00044865 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72938 0.00057 0.00000 0.00176 0.00176 2.73114 R2 2.90401 0.00005 0.00000 -0.00035 -0.00035 2.90366 R3 2.07304 0.00007 0.00000 0.00003 0.00003 2.07307 R4 2.06390 0.00002 0.00000 -0.00001 -0.00001 2.06389 R5 4.02309 0.00029 0.00000 0.00729 0.00729 4.03038 R6 2.38319 -0.00004 0.00000 -0.00048 -0.00048 2.38271 R7 2.32951 0.00010 0.00000 0.00019 0.00019 2.32970 R8 2.01240 -0.00003 0.00000 -0.00021 -0.00021 2.01219 R9 4.18668 -0.00010 0.00000 -0.01099 -0.01099 4.17569 R10 2.72154 0.00005 0.00000 0.00085 0.00085 2.72239 R11 2.18704 -0.00022 0.00000 -0.00041 -0.00041 2.18663 R12 2.65105 0.00000 0.00000 0.00028 0.00028 2.65133 R13 2.64715 0.00002 0.00000 -0.00012 -0.00012 2.64703 R14 2.62359 0.00000 0.00000 -0.00015 -0.00015 2.62343 R15 2.04613 -0.00000 0.00000 0.00001 0.00001 2.04614 R16 2.62988 -0.00000 0.00000 0.00010 0.00010 2.62998 R17 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R18 2.63004 -0.00001 0.00000 -0.00015 -0.00015 2.62989 R19 2.04745 0.00000 0.00000 0.00002 0.00002 2.04746 R20 2.62351 0.00000 0.00000 0.00013 0.00013 2.62365 R21 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R22 2.04429 -0.00001 0.00000 -0.00023 -0.00023 2.04406 R23 2.82737 0.00000 0.00000 0.00016 0.00016 2.82753 R24 2.28734 -0.00003 0.00000 0.00002 0.00002 2.28736 R25 2.64480 0.00001 0.00000 0.00008 0.00008 2.64488 R26 2.64383 0.00001 0.00000 0.00001 0.00001 2.64384 R27 2.61963 -0.00000 0.00000 -0.00005 -0.00005 2.61958 R28 2.04533 -0.00000 0.00000 -0.00001 -0.00001 2.04532 R29 2.63333 -0.00000 0.00000 0.00001 0.00001 2.63335 R30 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R31 2.62813 -0.00000 0.00000 -0.00003 -0.00003 2.62810 R32 2.04763 0.00000 0.00000 0.00000 0.00000 2.04764 R33 2.62674 -0.00000 0.00000 0.00001 0.00001 2.62675 R34 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R35 2.04553 -0.00001 0.00000 -0.00005 -0.00005 2.04548 A1 2.00750 0.00019 0.00000 0.00103 0.00103 2.00853 A2 1.93990 -0.00002 0.00000 -0.00077 -0.00077 1.93913 A3 1.84565 0.00000 0.00000 0.00030 0.00030 1.84595 A4 1.90049 -0.00013 0.00000 -0.00042 -0.00042 1.90006 A5 1.90928 -0.00006 0.00000 0.00005 0.00005 1.90933 A6 1.85418 -0.00001 0.00000 -0.00025 -0.00025 1.85392 A7 2.32181 0.00033 0.00000 0.00397 0.00397 2.32578 A8 2.11098 0.00001 0.00000 -0.00061 -0.00061 2.11037 A9 1.69416 -0.00030 0.00000 -0.00340 -0.00340 1.69076 A10 1.85161 0.00011 0.00000 -0.00197 -0.00197 1.84964 A11 1.65963 -0.00002 0.00000 -0.00183 -0.00183 1.65780 A12 2.76712 -0.00009 0.00000 0.00354 0.00353 2.77065 A13 1.76518 -0.00013 0.00000 0.00207 0.00207 1.76724 A14 2.72792 0.00010 0.00000 -0.00544 -0.00544 2.72248 A15 1.78875 0.00004 0.00000 0.00316 0.00316 1.79191 A16 1.70081 0.00002 0.00000 0.00267 0.00267 1.70349 A17 2.40298 0.00031 0.00000 0.00061 0.00061 2.40359 A18 2.08711 -0.00004 0.00000 -0.00153 -0.00153 2.08559 A19 2.12315 0.00007 0.00000 0.00182 0.00182 2.12498 A20 2.07277 -0.00002 0.00000 -0.00031 -0.00031 2.07246 A21 2.10323 0.00001 0.00000 0.00030 0.00030 2.10353 A22 2.07998 0.00000 0.00000 -0.00013 -0.00013 2.07985 A23 2.09996 -0.00001 0.00000 -0.00017 -0.00017 2.09979 A24 2.09945 0.00001 0.00000 -0.00016 -0.00016 2.09930 A25 2.08735 -0.00000 0.00000 0.00010 0.00010 2.08745 A26 2.09638 -0.00000 0.00000 0.00005 0.00005 2.09643 A27 2.08725 -0.00001 0.00000 0.00001 0.00001 2.08726 A28 2.09786 0.00000 0.00000 -0.00004 -0.00004 2.09782 A29 2.09806 0.00000 0.00000 0.00003 0.00003 2.09809 A30 2.10164 -0.00000 0.00000 0.00005 0.00005 2.10169 A31 2.09496 -0.00000 0.00000 -0.00002 -0.00002 2.09494 A32 2.08655 0.00000 0.00000 -0.00003 -0.00003 2.08652 A33 2.10187 0.00001 0.00000 0.00011 0.00011 2.10199 A34 2.08111 -0.00001 0.00000 -0.00005 -0.00005 2.08106 A35 2.10019 -0.00001 0.00000 -0.00006 -0.00006 2.10012 A36 2.06147 -0.00001 0.00000 0.00003 0.00003 2.06150 A37 2.09765 0.00006 0.00000 0.00019 0.00019 2.09784 A38 2.12397 -0.00005 0.00000 -0.00022 -0.00022 2.12375 A39 2.06039 -0.00002 0.00000 -0.00025 -0.00025 2.06013 A40 2.14405 0.00003 0.00000 0.00040 0.00040 2.14444 A41 2.07875 -0.00001 0.00000 -0.00014 -0.00014 2.07861 A42 2.10235 0.00001 0.00000 0.00010 0.00010 2.10245 A43 2.06626 -0.00000 0.00000 -0.00010 -0.00010 2.06617 A44 2.11457 -0.00000 0.00000 -0.00000 -0.00000 2.11457 A45 2.09514 0.00000 0.00000 -0.00001 -0.00001 2.09513 A46 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A47 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A48 2.09440 -0.00000 0.00000 -0.00004 -0.00004 2.09436 A49 2.09512 0.00000 0.00000 0.00002 0.00002 2.09514 A50 2.09367 0.00000 0.00000 0.00002 0.00002 2.09369 A51 2.09468 0.00000 0.00000 0.00003 0.00003 2.09471 A52 2.09663 -0.00000 0.00000 0.00001 0.00001 2.09664 A53 2.09188 -0.00000 0.00000 -0.00004 -0.00004 2.09184 A54 2.10105 0.00000 0.00000 0.00006 0.00006 2.10111 A55 2.10789 0.00000 0.00000 0.00011 0.00011 2.10800 A56 2.07425 -0.00000 0.00000 -0.00017 -0.00017 2.07407 D1 1.44854 0.00001 0.00000 0.00621 0.00621 1.45475 D2 -0.97956 0.00007 0.00000 0.00780 0.00780 -0.97176 D3 -2.66506 -0.00003 0.00000 0.00581 0.00581 -2.65925 D4 1.19002 0.00004 0.00000 0.00740 0.00740 1.19743 D5 -0.66019 -0.00004 0.00000 0.00531 0.00531 -0.65489 D6 -3.08830 0.00002 0.00000 0.00690 0.00690 -3.08140 D7 -3.02056 -0.00003 0.00000 -0.00277 -0.00277 -3.02333 D8 0.13557 -0.00003 0.00000 -0.00287 -0.00287 0.13270 D9 1.07246 -0.00005 0.00000 -0.00218 -0.00218 1.07028 D10 -2.05460 -0.00005 0.00000 -0.00227 -0.00227 -2.05688 D11 -0.94699 0.00006 0.00000 -0.00167 -0.00167 -0.94866 D12 2.20913 0.00006 0.00000 -0.00177 -0.00177 2.20736 D13 -2.63652 0.00009 0.00000 0.00180 0.00181 -2.63471 D14 0.56564 0.00009 0.00000 0.00315 0.00314 0.56878 D15 -0.09607 0.00007 0.00000 0.00058 0.00058 -0.09549 D16 3.10609 0.00007 0.00000 0.00193 0.00191 3.10800 D17 2.80574 0.00013 0.00000 0.00137 0.00137 2.80710 D18 0.16718 -0.00002 0.00000 0.00011 0.00010 0.16728 D19 0.03751 -0.00004 0.00000 -0.00054 -0.00054 0.03697 D20 3.09765 0.00000 0.00000 -0.00635 -0.00634 3.09131 D21 3.01352 0.00000 0.00000 -0.00577 -0.00578 3.00774 D22 -0.20952 0.00005 0.00000 -0.01159 -0.01159 -0.22111 D23 0.02154 0.00003 0.00000 0.00064 0.00064 0.02218 D24 -3.08655 0.00000 0.00000 0.00347 0.00349 -3.08306 D25 -0.74933 0.00001 0.00000 0.04601 0.04601 -0.70332 D26 2.37361 0.00001 0.00000 0.04503 0.04503 2.41864 D27 2.31041 0.00006 0.00000 0.04014 0.04015 2.35056 D28 -0.84984 0.00006 0.00000 0.03916 0.03917 -0.81067 D29 -0.14623 -0.00002 0.00000 -0.00074 -0.00074 -0.14696 D30 3.11879 0.00001 0.00000 -0.00046 -0.00046 3.11832 D31 -0.02721 0.00000 0.00000 -0.00083 -0.00082 -0.02803 D32 -0.00469 0.00001 0.00000 0.00046 0.00046 -0.00423 D33 3.13250 0.00000 0.00000 0.00010 0.00010 3.13261 D34 -3.10614 -0.00001 0.00000 0.00035 0.00035 -3.10579 D35 0.04179 -0.00001 0.00000 0.00011 0.00011 0.04190 D36 0.01695 -0.00001 0.00000 -0.00063 -0.00063 0.01631 D37 -3.11831 -0.00001 0.00000 -0.00088 -0.00088 -3.11919 D38 -0.00782 0.00000 0.00000 -0.00001 -0.00001 -0.00783 D39 3.13610 -0.00000 0.00000 -0.00012 -0.00012 3.13598 D40 3.13822 0.00000 0.00000 0.00035 0.00035 3.13857 D41 -0.00104 0.00000 0.00000 0.00025 0.00025 -0.00079 D42 0.00816 -0.00001 0.00000 -0.00027 -0.00027 0.00789 D43 -3.13841 -0.00000 0.00000 -0.00014 -0.00014 -3.13855 D44 -3.13577 -0.00000 0.00000 -0.00017 -0.00017 -3.13594 D45 0.00084 -0.00000 0.00000 -0.00004 -0.00004 0.00080 D46 0.00412 0.00000 0.00000 0.00010 0.00010 0.00422 D47 3.13561 0.00000 0.00000 0.00032 0.00032 3.13594 D48 -3.13249 -0.00000 0.00000 -0.00003 -0.00003 -3.13252 D49 -0.00100 0.00000 0.00000 0.00020 0.00020 -0.00080 D50 -0.01681 0.00001 0.00000 0.00036 0.00036 -0.01646 D51 3.11837 0.00001 0.00000 0.00060 0.00060 3.11898 D52 3.13483 0.00000 0.00000 0.00013 0.00013 3.13497 D53 -0.01317 0.00001 0.00000 0.00038 0.00038 -0.01279 D54 3.13996 0.00002 0.00000 0.00118 0.00118 3.14115 D55 -0.00248 0.00002 0.00000 0.00099 0.00099 -0.00149 D56 -0.01639 0.00002 0.00000 0.00128 0.00128 -0.01511 D57 3.12435 0.00002 0.00000 0.00109 0.00109 3.12544 D58 -3.14031 -0.00000 0.00000 -0.00020 -0.00020 -3.14051 D59 0.00081 0.00000 0.00000 -0.00015 -0.00015 0.00065 D60 0.00210 -0.00000 0.00000 -0.00001 -0.00001 0.00209 D61 -3.13997 0.00000 0.00000 0.00003 0.00003 -3.13994 D62 -3.14122 -0.00000 0.00000 0.00018 0.00018 -3.14104 D63 -0.00271 -0.00000 0.00000 0.00011 0.00011 -0.00260 D64 -0.00048 -0.00000 0.00000 -0.00002 -0.00002 -0.00050 D65 3.13802 -0.00000 0.00000 -0.00009 -0.00009 3.13794 D66 -0.00204 0.00000 0.00000 0.00002 0.00002 -0.00202 D67 3.14015 0.00000 0.00000 0.00003 0.00003 3.14018 D68 3.14004 -0.00000 0.00000 -0.00002 -0.00002 3.14002 D69 -0.00095 0.00000 0.00000 -0.00001 -0.00001 -0.00096 D70 0.00036 -0.00000 0.00000 -0.00001 -0.00001 0.00034 D71 -3.14081 -0.00000 0.00000 -0.00002 -0.00002 -3.14083 D72 3.14134 -0.00000 0.00000 -0.00002 -0.00002 3.14132 D73 0.00018 -0.00000 0.00000 -0.00003 -0.00003 0.00015 D74 0.00125 -0.00000 0.00000 -0.00001 -0.00001 0.00124 D75 -3.14012 -0.00000 0.00000 -0.00001 -0.00001 -3.14013 D76 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D77 0.00105 -0.00000 0.00000 0.00000 0.00000 0.00105 D78 -0.00118 0.00000 0.00000 0.00003 0.00003 -0.00115 D79 -3.13975 0.00000 0.00000 0.00010 0.00010 -3.13965 D80 3.14019 0.00000 0.00000 0.00002 0.00002 3.14021 D81 0.00162 0.00000 0.00000 0.00009 0.00009 0.00171 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.141576 0.001800 NO RMS Displacement 0.029189 0.001200 NO Predicted change in Energy=-6.630234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088746 0.244316 -0.151355 2 7 0 0.212559 0.471639 1.243744 3 6 0 1.988983 1.031103 2.283016 4 6 0 1.895641 0.533214 3.406961 5 7 0 -0.023949 -0.548660 3.241374 6 7 0 -0.254303 -0.283857 2.138771 7 6 0 2.329348 0.204821 4.740924 8 6 0 3.662427 -0.173627 4.960352 9 6 0 4.110164 -0.467884 6.241060 10 6 0 3.241789 -0.381470 7.325195 11 6 0 1.917697 -0.007046 7.116975 12 6 0 1.459836 0.274661 5.836900 13 1 0 0.425285 0.545233 5.674083 14 1 0 1.234083 0.057426 7.955306 15 1 0 3.593413 -0.608711 8.324511 16 1 0 5.141607 -0.763709 6.392774 17 1 0 4.338361 -0.238004 4.116930 18 1 0 2.372154 1.634000 1.493390 19 6 0 0.263273 -1.157169 -0.673767 20 6 0 0.124815 -1.418252 -2.140559 21 6 0 0.446418 -2.695225 -2.614714 22 6 0 0.337644 -2.991687 -3.964489 23 6 0 -0.096645 -2.016481 -4.860161 24 6 0 -0.420860 -0.744736 -4.400076 25 6 0 -0.310430 -0.445596 -3.047128 26 1 0 -0.569514 0.549716 -2.709694 27 1 0 -0.759964 0.014526 -5.094253 28 1 0 -0.182350 -2.248411 -5.915135 29 1 0 0.590107 -3.982590 -4.322227 30 1 0 0.780402 -3.439240 -1.903132 31 8 0 0.626245 -2.019680 0.093985 32 1 0 -1.145270 0.447679 -0.365507 33 1 0 0.484046 0.991972 -0.704295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445255 0.000000 3 C 3.295778 2.132784 0.000000 4 C 4.084467 2.741544 1.232826 0.000000 5 N 3.484769 2.255542 2.732397 2.209682 0.000000 6 N 2.356067 1.260876 2.604277 2.626437 1.157115 7 C 5.457392 4.096615 2.615320 1.440625 2.890396 8 C 6.354174 5.111862 3.379337 2.456457 4.084716 9 C 7.681214 6.406809 4.734183 3.733421 5.108379 10 C 8.208707 6.847487 5.384093 4.242796 5.231691 11 C 7.544376 6.134450 4.944694 3.749209 4.368480 12 C 6.185324 4.763569 3.671825 2.482213 3.101005 13 H 5.855809 4.436053 3.765708 2.702208 2.704900 14 H 8.216006 6.801481 5.804550 4.620766 4.916415 15 H 9.280423 7.920517 6.462418 5.326229 6.239167 16 H 8.437910 7.234231 5.481833 4.597106 6.054795 17 H 6.168482 5.077502 3.239359 2.658141 4.460140 18 H 3.269929 2.465209 1.064807 2.258439 3.682493 19 C 1.536552 2.516433 4.063148 4.708966 3.972544 20 C 2.601284 3.877227 5.389107 6.141581 5.453762 21 C 3.872395 4.997141 6.344508 6.984529 6.254818 22 C 5.019315 6.255874 7.611903 8.318087 7.617322 23 C 5.223420 6.598788 8.041305 8.877807 8.233750 24 C 4.374947 5.808054 7.322886 8.243128 7.654263 25 C 2.985067 4.418871 5.989855 6.890579 6.295867 26 H 2.620974 4.030807 5.630701 6.594750 6.076123 27 H 4.993554 6.428450 7.938151 8.921431 8.386988 28 H 6.280415 7.668388 9.092830 9.947711 9.314284 29 H 5.976935 7.138819 8.409709 9.046395 8.329286 30 H 4.170459 5.051756 6.242472 6.724674 5.955533 31 O 2.386857 2.774843 3.994519 4.370863 3.534503 32 H 1.097022 2.105697 4.144707 4.846232 3.906358 33 H 1.092164 2.034528 3.345204 4.370982 4.266134 6 7 8 9 10 6 N 0.000000 7 C 3.699359 0.000000 8 C 4.828482 1.403022 0.000000 9 C 5.992597 2.423685 1.388262 0.000000 10 C 6.255492 2.802632 2.410938 1.391723 0.000000 11 C 5.438448 2.420736 2.779002 2.405516 1.391678 12 C 4.114167 1.400748 2.412614 2.781898 2.412651 13 H 3.694273 2.147585 3.391940 3.863444 3.393765 14 H 6.013638 3.399057 3.862641 3.389164 2.149547 15 H 7.292038 3.886102 3.392879 2.151193 1.083471 16 H 6.887862 3.402273 2.141962 1.083699 2.150541 17 H 5.000777 2.149789 1.082770 2.148685 3.393526 18 H 3.315564 3.548360 4.117299 5.475306 6.231239 19 C 2.990139 5.953365 6.653187 7.942828 8.570686 20 C 4.443338 7.406020 8.030362 9.329402 10.019528 21 C 5.375996 8.127798 8.607136 9.839148 10.581558 22 C 6.703174 9.485187 9.932192 11.169366 11.945889 23 C 7.211927 10.148914 10.675636 11.972155 12.739753 24 C 6.557185 9.592871 10.228246 11.568950 12.289384 25 C 5.188724 8.248952 8.943002 10.286524 10.963916 26 H 4.929687 8.002128 8.789889 10.151399 10.774606 27 H 7.256816 10.310711 10.985810 12.346668 13.054254 28 H 8.290359 11.219561 11.720207 13.014186 13.802773 29 H 7.492540 10.134105 10.493504 11.675916 12.476455 30 H 5.231064 7.734461 8.128819 9.286772 10.028479 31 O 2.823048 5.426141 6.025599 7.234107 7.862265 32 H 2.756878 6.181228 7.201718 8.491441 8.892731 33 H 3.202487 5.803029 6.599163 7.969810 8.600244 11 12 13 14 15 11 C 0.000000 12 C 1.388375 0.000000 13 H 2.148079 1.081672 0.000000 14 H 1.083644 2.141448 2.469026 0.000000 15 H 2.151318 3.394216 4.288752 2.479212 0.000000 16 H 3.389779 3.865572 4.947074 4.287717 2.480431 17 H 3.861764 3.392200 4.283730 4.945397 4.289068 18 H 5.875736 4.641790 4.738555 6.748122 7.292835 19 C 8.047084 6.772790 6.574163 8.768045 9.610393 20 C 9.534561 8.263661 8.063137 10.263264 11.054601 21 C 10.202781 9.015377 8.899728 10.950928 11.572544 22 C 11.584623 10.392092 10.267402 12.336215 12.934378 23 C 12.310450 11.049845 10.853805 13.050215 13.763499 24 C 11.775207 10.458101 10.191597 12.491508 13.343463 25 C 10.414694 9.087275 8.808094 11.121695 12.024174 26 H 10.151828 8.788526 8.442592 10.827628 11.850130 27 H 12.501377 11.157298 10.846360 13.201101 14.121032 28 H 13.389167 12.131488 11.936651 14.131960 14.822703 29 H 12.182889 11.049366 10.975179 12.941184 13.429181 30 H 9.717804 8.611782 8.568332 10.470019 10.978597 31 O 7.418958 6.240188 6.144644 8.153785 8.862081 32 H 8.097905 6.729514 6.241218 8.663114 9.954269 33 H 8.014091 6.652363 6.394273 8.742117 9.682442 16 17 18 19 20 16 H 0.000000 17 H 2.470027 0.000000 18 H 6.117421 3.775359 0.000000 19 C 8.595869 6.356256 4.115163 0.000000 20 C 9.920403 7.635648 5.250938 1.496266 0.000000 21 C 10.339748 8.154765 6.271137 2.483231 1.399611 22 C 11.632491 9.428565 7.438054 3.768268 2.418205 23 C 12.475466 10.169583 7.732307 4.288805 2.793413 24 C 12.141952 9.769665 6.942063 3.810974 2.420084 25 C 10.905854 8.542721 5.668974 2.543288 1.399059 26 H 10.825752 8.444557 5.243566 2.784239 2.163079 27 H 12.937774 10.531030 7.471941 4.686212 3.400000 28 H 13.491978 11.185745 8.745561 5.372274 3.876975 29 H 12.078435 9.964472 8.279080 4.626131 3.398823 30 H 9.746826 7.690782 6.309341 2.643219 2.137885 31 O 7.851159 5.756584 4.284379 1.210420 2.367769 32 H 9.309492 7.115659 4.151520 2.157441 2.871520 33 H 8.668545 6.293870 2.967653 2.160666 2.828618 21 22 23 24 25 21 C 0.000000 22 C 1.386223 0.000000 23 C 2.407829 1.393507 0.000000 24 C 2.782822 2.411193 1.390729 0.000000 25 C 2.412599 2.782828 2.408417 1.390018 0.000000 26 H 3.401586 3.865098 3.381343 2.134268 1.082420 27 H 3.866035 3.393881 2.149367 1.083214 2.145814 28 H 3.389361 2.151249 1.083562 2.147866 3.389987 29 H 2.143258 1.083329 2.150950 3.392906 3.866157 30 H 1.082336 2.155350 3.396686 3.864985 3.385342 31 O 2.797454 4.183217 5.006610 4.787327 3.636164 32 H 4.179743 5.194318 5.231980 4.269001 2.947200 33 H 4.152896 5.149742 5.163256 4.182560 2.861234 26 27 28 29 30 26 H 0.000000 27 H 2.451290 0.000000 28 H 4.272501 2.475554 0.000000 29 H 4.948412 4.289015 2.478189 0.000000 30 H 4.287725 4.948180 4.294314 2.486657 0.000000 31 O 3.986509 5.742594 6.067591 4.832934 2.455074 32 H 2.416013 4.764150 6.244556 6.188251 4.602242 33 H 2.308074 4.666337 6.172278 6.151987 4.600073 31 32 33 31 O 0.000000 32 H 3.072012 0.000000 33 H 3.118897 1.750914 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552642 -1.316076 -0.255893 2 7 0 0.110375 -1.373925 -0.183239 3 6 0 -1.447065 -0.638608 -1.441196 4 6 0 -2.407672 -0.420704 -0.699838 5 7 0 -1.555895 -0.936650 1.272716 6 7 0 -0.490193 -1.208279 0.912977 7 6 0 -3.737617 0.019789 -0.364263 8 6 0 -4.245041 1.190872 -0.946979 9 6 0 -5.533781 1.619956 -0.660087 10 6 0 -6.341734 0.886329 0.203565 11 6 0 -5.846725 -0.276480 0.786325 12 6 0 -4.553813 -0.703423 0.514874 13 1 0 -4.163362 -1.595995 0.984849 14 1 0 -6.467832 -0.850361 1.463947 15 1 0 -7.348312 1.220968 0.424310 16 1 0 -5.908759 2.529522 -1.114492 17 1 0 -3.617041 1.759791 -1.621024 18 1 0 -0.899137 -0.758194 -2.346342 19 6 0 2.180454 -0.020786 0.281760 20 6 0 3.652185 0.178053 0.099320 21 6 0 4.222237 1.358721 0.589192 22 6 0 5.580631 1.595252 0.446245 23 6 0 6.389920 0.653711 -0.186538 24 6 0 5.834774 -0.523951 -0.675470 25 6 0 4.472487 -0.761518 -0.534460 26 1 0 4.060944 -1.685247 -0.920454 27 1 0 6.462123 -1.257898 -1.166496 28 1 0 7.451851 0.838269 -0.297652 29 1 0 6.012518 2.512690 0.827538 30 1 0 3.577283 2.076863 1.078844 31 8 0 1.493572 0.799227 0.848230 32 1 0 2.008651 -2.171246 0.258111 33 1 0 1.801199 -1.427826 -1.313510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318508 0.1120614 0.1090185 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.6992071214 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.66D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002827 -0.000263 -0.000253 Ang= 0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082968519 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0041 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 -0.000064049 -0.000075493 0.000103288 2 7 -0.000160959 0.000050323 -0.000323670 3 6 -0.000049721 0.000204149 0.000198165 4 6 0.000343789 -0.000316709 -0.000024142 5 7 -0.000029433 -0.000046553 0.000309126 6 7 0.000028278 0.000099965 -0.000314812 7 6 -0.000092720 0.000091391 0.000047745 8 6 0.000017484 0.000001864 0.000006325 9 6 -0.000004526 -0.000006697 -0.000002619 10 6 0.000003559 -0.000000162 0.000004279 11 6 0.000003172 -0.000013556 -0.000004557 12 6 -0.000006283 0.000021958 0.000038406 13 1 0.000022554 0.000005583 0.000006992 14 1 -0.000000582 0.000000448 0.000000819 15 1 0.000001107 0.000001155 0.000000843 16 1 -0.000000146 -0.000000831 -0.000000767 17 1 0.000001550 0.000012919 0.000005352 18 1 0.000035283 0.000003265 0.000030152 19 6 0.000041099 -0.000025517 0.000038127 20 6 -0.000028818 -0.000024286 -0.000010154 21 6 -0.000007508 0.000010415 0.000031133 22 6 -0.000000596 0.000006583 -0.000014959 23 6 0.000005844 -0.000009516 -0.000000240 24 6 0.000007357 0.000000702 0.000006241 25 6 0.000006515 0.000010433 0.000006566 26 1 0.000002459 0.000012619 0.000022028 27 1 0.000001312 0.000001025 0.000000199 28 1 -0.000001175 -0.000000973 0.000000769 29 1 -0.000002749 -0.000000903 0.000001477 30 1 0.000001490 -0.000005797 -0.000002914 31 8 0.000003815 0.000000226 -0.000061033 32 1 -0.000070014 -0.000010598 -0.000083238 33 1 -0.000007390 0.000002570 -0.000014926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343789 RMS 0.000084884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347245 RMS 0.000050380 Search for a saddle point. Step number 32 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07538 0.00115 0.00196 0.00244 0.00331 Eigenvalues --- 0.00381 0.00490 0.01180 0.01455 0.01575 Eigenvalues --- 0.01688 0.01700 0.01752 0.01776 0.01878 Eigenvalues --- 0.02170 0.02177 0.02284 0.02344 0.02371 Eigenvalues --- 0.02454 0.02500 0.02625 0.02698 0.02795 Eigenvalues --- 0.02815 0.02828 0.02847 0.03178 0.03414 Eigenvalues --- 0.04609 0.05259 0.05411 0.09989 0.10739 Eigenvalues --- 0.10931 0.10968 0.11329 0.11396 0.11536 Eigenvalues --- 0.11873 0.12127 0.12390 0.12433 0.12741 Eigenvalues --- 0.12797 0.14410 0.17558 0.18378 0.18664 Eigenvalues --- 0.19198 0.19299 0.19413 0.19596 0.19669 Eigenvalues --- 0.20273 0.21197 0.23363 0.24012 0.26782 Eigenvalues --- 0.28453 0.29638 0.31627 0.31930 0.32065 Eigenvalues --- 0.33309 0.34273 0.35336 0.35488 0.35567 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36247 Eigenvalues --- 0.36437 0.36928 0.38136 0.40925 0.41215 Eigenvalues --- 0.41717 0.41857 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47172 0.50449 0.50464 0.69255 Eigenvalues --- 0.80248 0.82193 0.83648 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A12 1 -0.72741 -0.55717 -0.23748 0.11994 -0.11341 A14 R6 A9 A16 R7 1 -0.11271 0.10818 0.10649 0.08618 0.06494 RFO step: Lambda0=9.224797423D-07 Lambda=-3.73049987D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522227 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73114 0.00002 0.00000 -0.00022 -0.00022 2.73092 R2 2.90366 0.00002 0.00000 0.00007 0.00007 2.90373 R3 2.07307 0.00008 0.00000 0.00007 0.00007 2.07314 R4 2.06389 0.00001 0.00000 0.00001 0.00001 2.06390 R5 4.03038 0.00032 0.00000 0.00222 0.00222 4.03260 R6 2.38271 -0.00003 0.00000 0.00016 0.00016 2.38287 R7 2.32970 0.00010 0.00000 0.00029 0.00029 2.32999 R8 2.01219 -0.00001 0.00000 -0.00002 -0.00002 2.01218 R9 4.17569 0.00005 0.00000 -0.00675 -0.00675 4.16895 R10 2.72239 0.00005 0.00000 0.00042 0.00042 2.72280 R11 2.18663 0.00035 0.00000 0.00083 0.00083 2.18746 R12 2.65133 0.00002 0.00000 0.00007 0.00007 2.65140 R13 2.64703 0.00003 0.00000 -0.00002 -0.00002 2.64701 R14 2.62343 -0.00000 0.00000 -0.00004 -0.00004 2.62339 R15 2.04614 -0.00000 0.00000 -0.00001 -0.00001 2.04613 R16 2.62998 -0.00001 0.00000 0.00001 0.00001 2.62998 R17 2.04789 0.00000 0.00000 -0.00000 -0.00000 2.04789 R18 2.62989 -0.00000 0.00000 -0.00004 -0.00004 2.62985 R19 2.04746 0.00000 0.00000 0.00000 0.00000 2.04747 R20 2.62365 0.00001 0.00000 0.00005 0.00005 2.62370 R21 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R22 2.04406 -0.00002 0.00000 -0.00008 -0.00008 2.04398 R23 2.82753 -0.00004 0.00000 0.00000 0.00000 2.82753 R24 2.28736 -0.00004 0.00000 -0.00007 -0.00007 2.28729 R25 2.64488 -0.00002 0.00000 -0.00007 -0.00007 2.64481 R26 2.64384 -0.00002 0.00000 -0.00000 -0.00000 2.64384 R27 2.61958 0.00001 0.00000 0.00005 0.00005 2.61963 R28 2.04532 0.00000 0.00000 0.00001 0.00001 2.04533 R29 2.63335 -0.00000 0.00000 -0.00002 -0.00002 2.63332 R30 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 R31 2.62810 0.00001 0.00000 0.00003 0.00003 2.62813 R32 2.04764 -0.00000 0.00000 -0.00000 -0.00000 2.04763 R33 2.62675 -0.00000 0.00000 -0.00001 -0.00001 2.62674 R34 2.04698 0.00000 0.00000 0.00000 0.00000 2.04698 R35 2.04548 0.00002 0.00000 0.00003 0.00003 2.04551 A1 2.00853 0.00004 0.00000 -0.00007 -0.00007 2.00846 A2 1.93913 0.00005 0.00000 0.00017 0.00017 1.93930 A3 1.84595 -0.00001 0.00000 0.00009 0.00009 1.84604 A4 1.90006 -0.00006 0.00000 -0.00017 -0.00017 1.89989 A5 1.90933 -0.00002 0.00000 -0.00005 -0.00005 1.90929 A6 1.85392 -0.00001 0.00000 0.00005 0.00005 1.85397 A7 2.32578 0.00021 0.00000 0.00127 0.00127 2.32705 A8 2.11037 -0.00004 0.00000 -0.00079 -0.00079 2.10959 A9 1.69076 -0.00014 0.00000 -0.00120 -0.00119 1.68957 A10 1.84964 0.00013 0.00000 -0.00064 -0.00065 1.84900 A11 1.65780 -0.00003 0.00000 0.00072 0.00072 1.65852 A12 2.77065 -0.00010 0.00000 0.00027 0.00027 2.77092 A13 1.76724 -0.00008 0.00000 0.00095 0.00095 1.76820 A14 2.72248 0.00002 0.00000 -0.00240 -0.00240 2.72008 A15 1.79191 0.00007 0.00000 0.00158 0.00158 1.79348 A16 1.70349 0.00003 0.00000 0.00189 0.00189 1.70538 A17 2.40359 0.00007 0.00000 -0.00090 -0.00090 2.40269 A18 2.08559 -0.00004 0.00000 -0.00037 -0.00037 2.08521 A19 2.12498 0.00007 0.00000 0.00045 0.00045 2.12543 A20 2.07246 -0.00003 0.00000 -0.00008 -0.00008 2.07238 A21 2.10353 0.00001 0.00000 0.00009 0.00009 2.10363 A22 2.07985 -0.00001 0.00000 -0.00001 -0.00001 2.07984 A23 2.09979 -0.00001 0.00000 -0.00008 -0.00008 2.09971 A24 2.09930 0.00000 0.00000 -0.00003 -0.00003 2.09926 A25 2.08745 -0.00000 0.00000 0.00001 0.00001 2.08746 A26 2.09643 -0.00000 0.00000 0.00002 0.00002 2.09646 A27 2.08726 -0.00000 0.00000 -0.00003 -0.00003 2.08724 A28 2.09782 0.00000 0.00000 0.00001 0.00001 2.09783 A29 2.09809 0.00000 0.00000 0.00002 0.00002 2.09811 A30 2.10169 0.00001 0.00000 0.00006 0.00006 2.10175 A31 2.09494 -0.00000 0.00000 -0.00001 -0.00001 2.09493 A32 2.08652 -0.00000 0.00000 -0.00005 -0.00005 2.08647 A33 2.10199 0.00000 0.00000 -0.00000 -0.00000 2.10198 A34 2.08106 0.00000 0.00000 0.00003 0.00003 2.08109 A35 2.10012 -0.00000 0.00000 -0.00003 -0.00003 2.10009 A36 2.06150 -0.00010 0.00000 -0.00040 -0.00040 2.06110 A37 2.09784 0.00010 0.00000 0.00036 0.00036 2.09820 A38 2.12375 -0.00001 0.00000 0.00003 0.00003 2.12378 A39 2.06013 0.00003 0.00000 0.00011 0.00011 2.06025 A40 2.14444 -0.00006 0.00000 -0.00020 -0.00020 2.14424 A41 2.07861 0.00003 0.00000 0.00009 0.00009 2.07870 A42 2.10245 -0.00002 0.00000 -0.00006 -0.00006 2.10239 A43 2.06617 0.00001 0.00000 0.00008 0.00008 2.06624 A44 2.11457 0.00000 0.00000 -0.00002 -0.00002 2.11455 A45 2.09513 0.00000 0.00000 0.00001 0.00001 2.09514 A46 2.09309 -0.00000 0.00000 -0.00001 -0.00001 2.09308 A47 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A48 2.09436 0.00000 0.00000 0.00001 0.00001 2.09437 A49 2.09514 -0.00000 0.00000 -0.00001 -0.00001 2.09514 A50 2.09369 -0.00000 0.00000 -0.00001 -0.00001 2.09368 A51 2.09471 -0.00000 0.00000 -0.00001 -0.00001 2.09470 A52 2.09664 0.00000 0.00000 -0.00001 -0.00001 2.09663 A53 2.09184 0.00000 0.00000 0.00002 0.00002 2.09186 A54 2.10111 -0.00001 0.00000 -0.00004 -0.00004 2.10107 A55 2.10800 -0.00001 0.00000 -0.00008 -0.00008 2.10792 A56 2.07407 0.00002 0.00000 0.00012 0.00012 2.07419 D1 1.45475 -0.00001 0.00000 -0.00539 -0.00539 1.44937 D2 -0.97176 0.00001 0.00000 -0.00335 -0.00335 -0.97511 D3 -2.65925 -0.00002 0.00000 -0.00553 -0.00553 -2.66478 D4 1.19743 -0.00000 0.00000 -0.00350 -0.00350 1.19393 D5 -0.65489 -0.00001 0.00000 -0.00535 -0.00535 -0.66023 D6 -3.08140 0.00001 0.00000 -0.00331 -0.00331 -3.08471 D7 -3.02333 0.00001 0.00000 -0.00060 -0.00060 -3.02393 D8 0.13270 0.00002 0.00000 -0.00011 -0.00011 0.13258 D9 1.07028 -0.00004 0.00000 -0.00064 -0.00064 1.06964 D10 -2.05688 -0.00003 0.00000 -0.00015 -0.00015 -2.05702 D11 -0.94866 0.00001 0.00000 -0.00057 -0.00057 -0.94924 D12 2.20736 0.00002 0.00000 -0.00008 -0.00008 2.20728 D13 -2.63471 0.00007 0.00000 0.00399 0.00399 -2.63072 D14 0.56878 0.00007 0.00000 0.00183 0.00183 0.57061 D15 -0.09549 0.00004 0.00000 0.00215 0.00215 -0.09334 D16 3.10800 0.00005 0.00000 -0.00001 -0.00001 3.10799 D17 2.80710 0.00008 0.00000 -0.00124 -0.00124 2.80586 D18 0.16728 -0.00003 0.00000 -0.00069 -0.00069 0.16659 D19 0.03697 -0.00004 0.00000 -0.00199 -0.00199 0.03499 D20 3.09131 0.00002 0.00000 0.00189 0.00189 3.09320 D21 3.00774 -0.00000 0.00000 0.00391 0.00391 3.01165 D22 -0.22111 0.00005 0.00000 0.00779 0.00779 -0.21333 D23 0.02218 0.00003 0.00000 0.00210 0.00210 0.02428 D24 -3.08306 0.00000 0.00000 0.00070 0.00069 -3.08237 D25 -0.70332 -0.00003 0.00000 0.00484 0.00484 -0.69848 D26 2.41864 -0.00004 0.00000 0.00462 0.00462 2.42326 D27 2.35056 0.00002 0.00000 0.00873 0.00873 2.35928 D28 -0.81067 0.00001 0.00000 0.00850 0.00850 -0.80217 D29 -0.14696 -0.00001 0.00000 -0.00056 -0.00056 -0.14752 D30 3.11832 0.00001 0.00000 0.00023 0.00023 3.11855 D31 -0.02803 0.00001 0.00000 0.00026 0.00026 -0.02777 D32 -0.00423 0.00001 0.00000 0.00044 0.00044 -0.00379 D33 3.13261 0.00001 0.00000 0.00047 0.00047 3.13308 D34 -3.10579 -0.00001 0.00000 -0.00023 -0.00023 -3.10601 D35 0.04190 -0.00000 0.00000 -0.00032 -0.00032 0.04158 D36 0.01631 -0.00001 0.00000 -0.00045 -0.00045 0.01586 D37 -3.11919 -0.00001 0.00000 -0.00054 -0.00054 -3.11973 D38 -0.00783 -0.00000 0.00000 -0.00017 -0.00017 -0.00800 D39 3.13598 -0.00000 0.00000 -0.00010 -0.00010 3.13589 D40 3.13857 -0.00000 0.00000 -0.00020 -0.00020 3.13837 D41 -0.00079 -0.00000 0.00000 -0.00013 -0.00013 -0.00092 D42 0.00789 -0.00000 0.00000 -0.00010 -0.00010 0.00779 D43 -3.13855 0.00000 0.00000 0.00004 0.00004 -3.13852 D44 -3.13594 -0.00000 0.00000 -0.00017 -0.00017 -3.13611 D45 0.00080 -0.00000 0.00000 -0.00003 -0.00003 0.00077 D46 0.00422 0.00000 0.00000 0.00009 0.00009 0.00431 D47 3.13594 0.00000 0.00000 0.00025 0.00025 3.13619 D48 -3.13252 -0.00000 0.00000 -0.00005 -0.00005 -3.13257 D49 -0.00080 0.00000 0.00000 0.00011 0.00011 -0.00069 D50 -0.01646 0.00001 0.00000 0.00019 0.00019 -0.01627 D51 3.11898 0.00000 0.00000 0.00028 0.00028 3.11926 D52 3.13497 0.00000 0.00000 0.00003 0.00003 3.13499 D53 -0.01279 0.00000 0.00000 0.00012 0.00012 -0.01267 D54 3.14115 0.00002 0.00000 0.00472 0.00472 -3.13732 D55 -0.00149 0.00003 0.00000 0.00506 0.00506 0.00357 D56 -0.01511 0.00001 0.00000 0.00422 0.00422 -0.01089 D57 3.12544 0.00002 0.00000 0.00457 0.00457 3.13000 D58 -3.14051 0.00000 0.00000 0.00020 0.00020 -3.14030 D59 0.00065 0.00000 0.00000 0.00020 0.00020 0.00085 D60 0.00209 -0.00000 0.00000 -0.00013 -0.00013 0.00196 D61 -3.13994 -0.00000 0.00000 -0.00013 -0.00013 -3.14006 D62 -3.14104 -0.00001 0.00000 -0.00047 -0.00047 -3.14151 D63 -0.00260 -0.00000 0.00000 -0.00016 -0.00016 -0.00276 D64 -0.00050 -0.00000 0.00000 -0.00013 -0.00013 -0.00063 D65 3.13794 0.00000 0.00000 0.00019 0.00019 3.13812 D66 -0.00202 0.00000 0.00000 0.00025 0.00025 -0.00177 D67 3.14018 0.00000 0.00000 0.00022 0.00022 3.14041 D68 3.14002 0.00000 0.00000 0.00025 0.00025 3.14027 D69 -0.00096 0.00000 0.00000 0.00023 0.00023 -0.00074 D70 0.00034 -0.00000 0.00000 -0.00012 -0.00012 0.00023 D71 -3.14083 -0.00000 0.00000 -0.00009 -0.00009 -3.14093 D72 3.14132 -0.00000 0.00000 -0.00009 -0.00009 3.14123 D73 0.00015 -0.00000 0.00000 -0.00007 -0.00007 0.00008 D74 0.00124 -0.00000 0.00000 -0.00014 -0.00014 0.00110 D75 -3.14013 -0.00000 0.00000 -0.00013 -0.00013 -3.14025 D76 -3.14077 -0.00000 0.00000 -0.00016 -0.00016 -3.14093 D77 0.00105 -0.00000 0.00000 -0.00015 -0.00015 0.00090 D78 -0.00115 0.00000 0.00000 0.00026 0.00026 -0.00089 D79 -3.13965 -0.00000 0.00000 -0.00005 -0.00005 -3.13970 D80 3.14021 0.00000 0.00000 0.00025 0.00025 3.14046 D81 0.00171 -0.00000 0.00000 -0.00006 -0.00006 0.00166 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.024989 0.001800 NO RMS Displacement 0.005222 0.001200 NO Predicted change in Energy=-1.404114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088989 0.246763 -0.152838 2 7 0 0.212444 0.476255 1.241758 3 6 0 1.990055 1.031792 2.283512 4 6 0 1.894405 0.532283 3.406712 5 7 0 -0.025769 -0.541177 3.240754 6 7 0 -0.256403 -0.277258 2.137538 7 6 0 2.328468 0.203576 4.740720 8 6 0 3.663388 -0.168348 4.960344 9 6 0 4.111814 -0.463065 6.240681 10 6 0 3.242289 -0.383418 7.324420 11 6 0 1.916494 -0.015207 7.116097 12 6 0 1.458000 0.266931 5.836316 13 1 0 0.422300 0.532890 5.673502 14 1 0 1.232048 0.044202 7.954124 15 1 0 3.594410 -0.610967 8.323492 16 1 0 5.144676 -0.753873 6.392435 17 1 0 4.340278 -0.227293 4.117298 18 1 0 2.376450 1.633377 1.494470 19 6 0 0.264957 -1.154917 -0.673528 20 6 0 0.125475 -1.417813 -2.139899 21 6 0 0.443139 -2.696377 -2.612302 22 6 0 0.333406 -2.994271 -3.961710 23 6 0 -0.097622 -2.018836 -4.858687 24 6 0 -0.417764 -0.745429 -4.400302 25 6 0 -0.306661 -0.444936 -3.047715 26 1 0 -0.562478 0.551645 -2.711484 27 1 0 -0.754216 0.014048 -5.095536 28 1 0 -0.183986 -2.251869 -5.913364 29 1 0 0.582608 -3.986477 -4.318121 30 1 0 0.774860 -3.440500 -1.899770 31 8 0 0.629606 -2.016090 0.094874 32 1 0 -1.145925 0.448120 -0.367031 33 1 0 0.482510 0.994511 -0.707002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445139 0.000000 3 C 3.297651 2.133958 0.000000 4 C 4.084822 2.742108 1.232978 0.000000 5 N 3.484439 2.255637 2.730218 2.206111 0.000000 6 N 2.355514 1.260961 2.604130 2.625287 1.157554 7 C 5.458285 4.098127 2.615021 1.440846 2.889115 8 C 6.355886 5.113943 3.377248 2.456412 4.087282 9 C 7.682948 6.409106 4.732403 3.733497 5.111288 10 C 8.209989 6.849655 5.383461 4.243080 5.232726 11 C 7.545065 6.136219 4.945249 3.749636 4.366614 12 C 6.185754 4.764996 3.672943 2.482707 3.097023 13 H 5.855726 4.437072 3.768128 2.702856 2.696785 14 H 8.216387 6.803097 5.805665 4.621244 4.913312 15 H 9.281772 7.922796 6.461730 5.326515 6.240576 16 H 8.439972 7.236684 5.479368 4.597064 6.059029 17 H 6.170673 5.079638 3.235987 2.657853 4.464216 18 H 3.273334 2.466925 1.064798 2.258638 3.680877 19 C 1.536587 2.516307 4.062234 4.706389 3.972758 20 C 2.601003 3.876940 5.389229 6.139778 5.453695 21 C 3.872234 4.997259 6.345171 6.982761 6.254841 22 C 5.018986 6.255818 7.612915 8.316667 7.617228 23 C 5.222837 6.598261 8.042123 8.876553 8.233443 24 C 4.374184 5.807109 7.323215 8.241853 7.653830 25 C 2.984316 4.417878 5.989793 6.889069 6.295475 26 H 2.619888 4.029182 5.629916 6.593100 6.075480 27 H 4.992689 6.427236 7.938336 8.920313 8.386456 28 H 6.279796 7.667828 9.093825 9.946608 9.313934 29 H 5.976700 7.138995 8.411034 9.045057 8.329274 30 H 4.170601 5.052374 6.243232 6.722733 5.955843 31 O 2.387099 2.775095 3.991309 4.366027 3.535739 32 H 1.097058 2.105744 4.147340 4.846836 3.905070 33 H 1.092171 2.034500 3.349218 4.373756 4.266317 6 7 8 9 10 6 N 0.000000 7 C 3.699907 0.000000 8 C 4.831651 1.403059 0.000000 9 C 5.995967 2.423761 1.388239 0.000000 10 C 6.257464 2.802701 2.410898 1.391728 0.000000 11 C 5.438400 2.420744 2.778913 2.405485 1.391657 12 C 4.112940 1.400735 2.412577 2.781930 2.412694 13 H 3.690531 2.147558 3.391899 3.863435 3.393742 14 H 6.012611 3.399045 3.862552 3.389139 2.149525 15 H 7.294254 3.886173 3.392850 2.151204 1.083473 16 H 6.892239 3.402337 2.141947 1.083698 2.150560 17 H 5.005139 2.149810 1.082766 2.148614 3.393462 18 H 3.316019 3.547502 4.112750 5.471113 6.229402 19 C 2.990684 5.951274 6.653057 7.942497 8.568949 20 C 4.443328 7.404390 8.030656 9.329339 10.017875 21 C 5.376103 8.125954 8.608479 9.839826 10.579389 22 C 6.703049 9.483606 9.933664 11.170146 11.943822 23 C 7.211482 10.147593 10.676276 11.972291 12.738041 24 C 6.556567 9.591698 10.227928 11.568376 12.288048 25 C 5.188207 8.247678 8.942416 10.285794 10.962664 26 H 4.928872 8.000879 8.788247 10.149872 10.773576 27 H 7.256034 10.309742 10.984954 12.345676 13.053173 28 H 8.289834 11.218339 11.720958 13.014397 13.801064 29 H 7.492515 10.132481 10.495677 11.677244 12.474161 30 H 5.231583 7.732341 8.130912 9.288021 10.025948 31 O 2.825071 5.421894 6.024183 7.232469 7.858630 32 H 2.755048 6.182259 7.203503 8.493288 8.894172 33 H 3.202311 5.806101 6.602199 7.972871 8.603418 11 12 13 14 15 11 C 0.000000 12 C 1.388401 0.000000 13 H 2.148047 1.081627 0.000000 14 H 1.083645 2.141442 2.468956 0.000000 15 H 2.151310 3.394259 4.288722 2.479201 0.000000 16 H 3.389759 3.865603 4.947065 4.287710 2.480468 17 H 3.861671 3.392168 4.283713 4.945305 4.289008 18 H 5.876400 4.643528 4.742793 6.749983 7.290819 19 C 8.043927 6.769274 6.569493 8.764105 9.608720 20 C 9.531449 8.260387 8.058696 10.259206 11.052921 21 C 10.198098 9.010565 8.892871 10.944520 11.570265 22 C 11.580104 10.387563 10.260901 12.329923 12.932149 23 C 12.307178 11.046618 10.849361 13.045776 13.761651 24 C 11.773250 10.456180 10.189275 12.489085 13.342059 25 C 10.412980 9.085527 8.806086 11.119683 12.022906 26 H 10.151254 8.787962 8.442637 10.827420 11.849138 27 H 12.500301 11.156309 10.845532 13.199992 14.119897 28 H 13.385870 12.128291 11.932222 14.127431 14.820826 29 H 12.177503 11.044020 10.967356 12.933528 13.426667 30 H 9.711942 8.605739 8.559589 10.461902 10.975937 31 O 7.413311 6.233986 6.136886 8.147120 8.858588 32 H 8.098783 6.730139 6.241358 8.663690 9.955784 33 H 8.017276 6.655521 6.397464 8.745284 9.685623 16 17 18 19 20 16 H 0.000000 17 H 2.469937 0.000000 18 H 6.111637 3.768016 0.000000 19 C 8.596530 6.357731 4.114997 0.000000 20 C 9.921387 7.637697 5.252170 1.496266 0.000000 21 C 10.342295 8.159141 6.272961 2.483283 1.399572 22 C 11.635121 9.433004 7.440367 3.768295 2.418150 23 C 12.476761 10.172162 7.734487 4.288750 2.793351 24 C 12.141827 9.770206 6.943680 3.810857 2.420048 25 C 10.905455 8.542765 5.670090 2.543145 1.399057 26 H 10.823924 8.442513 5.243805 2.783930 2.163043 27 H 12.936773 10.530357 7.473385 4.686080 3.399981 28 H 13.493380 11.188478 8.747970 5.372218 3.876913 29 H 12.082144 9.970348 8.281718 4.626196 3.398773 30 H 9.750586 7.696883 6.311116 2.643399 2.137902 31 O 7.851008 5.757497 4.281232 1.210384 2.367761 32 H 9.311650 7.117852 4.156579 2.157373 2.870754 33 H 8.671484 6.296749 2.973489 2.160669 2.828423 21 22 23 24 25 21 C 0.000000 22 C 1.386248 0.000000 23 C 2.407847 1.393494 0.000000 24 C 2.782857 2.411204 1.390745 0.000000 25 C 2.412627 2.782837 2.408418 1.390011 0.000000 26 H 3.401581 3.865125 3.381412 2.134350 1.082436 27 H 3.866072 3.393886 2.149378 1.083215 2.145819 28 H 3.389377 2.151233 1.083562 2.147876 3.389985 29 H 2.143275 1.083330 2.150939 3.392918 3.866166 30 H 1.082340 2.155366 3.396696 3.865025 3.385391 31 O 2.797564 4.183354 5.006659 4.787292 3.636067 32 H 4.177826 5.192321 5.230658 4.268730 2.947538 33 H 4.153839 5.150315 5.162684 4.180712 2.858975 26 27 28 29 30 26 H 0.000000 27 H 2.451424 0.000000 28 H 4.272585 2.475557 0.000000 29 H 4.948440 4.289018 2.478171 0.000000 30 H 4.287724 4.948221 4.294318 2.486659 0.000000 31 O 3.986223 5.742541 6.067655 4.833131 2.455330 32 H 2.418178 4.764516 6.243162 6.185838 4.600008 33 H 2.303493 4.663693 6.171662 6.153084 4.601901 31 32 33 31 O 0.000000 32 H 3.072165 0.000000 33 H 3.119032 1.750978 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553902 -1.317466 -0.256628 2 7 0 0.111731 -1.376850 -0.185613 3 6 0 -1.447828 -0.638942 -1.441417 4 6 0 -2.406849 -0.421020 -0.697762 5 7 0 -1.555860 -0.942181 1.269758 6 7 0 -0.489337 -1.213441 0.910761 7 6 0 -3.736918 0.020029 -0.362456 8 6 0 -4.246192 1.187219 -0.951421 9 6 0 -5.534725 1.617197 -0.665048 10 6 0 -6.340820 0.888181 0.204234 11 6 0 -5.844138 -0.270874 0.792967 12 6 0 -4.551370 -0.698636 0.521991 13 1 0 -4.159780 -1.588325 0.996364 14 1 0 -6.463854 -0.841268 1.474795 15 1 0 -7.347278 1.223448 0.424582 16 1 0 -5.911023 2.523778 -1.124301 17 1 0 -3.619745 1.752465 -1.629980 18 1 0 -0.901114 -0.755915 -2.347626 19 6 0 2.179483 -0.020459 0.279583 20 6 0 3.651366 0.178984 0.099041 21 6 0 4.220983 1.358338 0.592460 22 6 0 5.579498 1.595258 0.451074 23 6 0 6.389180 0.655559 -0.183912 24 6 0 5.834372 -0.520750 -0.676515 25 6 0 4.472049 -0.758847 -0.536816 26 1 0 4.060634 -1.681448 -0.925677 27 1 0 6.462030 -1.253209 -1.169369 28 1 0 7.451169 0.840472 -0.293876 29 1 0 6.011143 2.511588 0.835295 30 1 0 3.575701 2.075184 1.083584 31 8 0 1.491249 0.799966 0.843734 32 1 0 2.010466 -2.171107 0.259495 33 1 0 1.803953 -1.430701 -1.313742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2306902 0.1120866 0.1090501 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.7448675068 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.68D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000045 -0.000012 -0.000050 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -857.082970407 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0041 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 -0.000008484 -0.000045774 0.000014740 2 7 -0.000024905 0.000051475 -0.000019229 3 6 -0.000057651 0.000080558 0.000082085 4 6 0.000188417 -0.000236246 -0.000000195 5 7 -0.000018964 0.000097065 -0.000130543 6 7 0.000048145 -0.000045163 0.000092551 7 6 -0.000069930 0.000091126 0.000027858 8 6 0.000004939 -0.000007455 -0.000006707 9 6 0.000000971 0.000002604 0.000002558 10 6 0.000000843 -0.000000429 -0.000000350 11 6 -0.000000236 -0.000002146 -0.000002448 12 6 -0.000000125 0.000015503 0.000019951 13 1 0.000009106 -0.000001602 0.000001995 14 1 -0.000000140 -0.000000463 0.000000147 15 1 0.000000228 -0.000000954 0.000000122 16 1 0.000000009 -0.000000232 -0.000000319 17 1 -0.000001064 0.000000520 -0.000001330 18 1 0.000002096 0.000022813 0.000027547 19 6 -0.000017780 -0.000004030 -0.000016355 20 6 -0.000006451 -0.000000094 0.000003794 21 6 -0.000003428 -0.000003526 -0.000002310 22 6 0.000001536 -0.000001063 0.000001862 23 6 0.000000138 0.000001803 -0.000000632 24 6 0.000000427 -0.000001955 0.000000192 25 6 0.000002641 0.000001059 -0.000006179 26 1 0.000000794 -0.000004748 -0.000003652 27 1 0.000000350 0.000000120 -0.000000143 28 1 0.000000175 -0.000000123 -0.000000137 29 1 -0.000000679 -0.000000197 0.000000074 30 1 0.000000200 -0.000000120 -0.000000378 31 8 0.000007195 0.000000872 -0.000016007 32 1 -0.000041325 -0.000006070 -0.000062221 33 1 -0.000017046 -0.000003127 -0.000006340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236246 RMS 0.000042262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118403 RMS 0.000024546 Search for a saddle point. Step number 33 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07468 0.00127 0.00208 0.00260 0.00331 Eigenvalues --- 0.00371 0.00478 0.01142 0.01455 0.01574 Eigenvalues --- 0.01687 0.01700 0.01742 0.01752 0.01784 Eigenvalues --- 0.02166 0.02171 0.02281 0.02342 0.02345 Eigenvalues --- 0.02451 0.02500 0.02625 0.02697 0.02795 Eigenvalues --- 0.02815 0.02828 0.02846 0.03167 0.03414 Eigenvalues --- 0.04609 0.05259 0.05412 0.09990 0.10741 Eigenvalues --- 0.10931 0.10969 0.11282 0.11396 0.11535 Eigenvalues --- 0.11872 0.12127 0.12390 0.12433 0.12741 Eigenvalues --- 0.12797 0.14399 0.17555 0.18293 0.18635 Eigenvalues --- 0.19190 0.19298 0.19412 0.19596 0.19669 Eigenvalues --- 0.20272 0.21187 0.23363 0.24002 0.26781 Eigenvalues --- 0.28452 0.29634 0.31626 0.31930 0.32066 Eigenvalues --- 0.33306 0.34271 0.35336 0.35488 0.35567 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36246 Eigenvalues --- 0.36437 0.36928 0.38135 0.40925 0.41215 Eigenvalues --- 0.41716 0.41857 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47172 0.50449 0.50464 0.69261 Eigenvalues --- 0.80180 0.82171 0.83570 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A12 1 -0.73502 -0.54740 -0.23727 0.11926 -0.11717 A14 R6 A9 A16 R7 1 -0.10905 0.10872 0.10856 0.08393 0.06512 RFO step: Lambda0=9.640285389D-08 Lambda=-1.40540875D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00389277 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73092 0.00012 0.00000 -0.00002 -0.00002 2.73090 R2 2.90373 0.00002 0.00000 0.00006 0.00006 2.90379 R3 2.07314 0.00005 0.00000 0.00009 0.00009 2.07323 R4 2.06390 -0.00001 0.00000 -0.00003 -0.00003 2.06387 R5 4.03260 0.00012 0.00000 0.00242 0.00242 4.03502 R6 2.38287 -0.00002 0.00000 0.00005 0.00005 2.38292 R7 2.32999 0.00003 0.00000 0.00012 0.00012 2.33011 R8 2.01218 -0.00001 0.00000 -0.00004 -0.00004 2.01214 R9 4.16895 -0.00002 0.00000 -0.00497 -0.00497 4.16397 R10 2.72280 -0.00000 0.00000 0.00016 0.00016 2.72296 R11 2.18746 -0.00010 0.00000 0.00000 0.00000 2.18746 R12 2.65140 0.00001 0.00000 0.00004 0.00004 2.65143 R13 2.64701 0.00001 0.00000 -0.00003 -0.00003 2.64698 R14 2.62339 0.00000 0.00000 -0.00002 -0.00002 2.62337 R15 2.04613 0.00000 0.00000 0.00000 0.00000 2.04613 R16 2.62998 -0.00000 0.00000 0.00001 0.00001 2.62999 R17 2.04789 0.00000 0.00000 -0.00000 -0.00000 2.04789 R18 2.62985 0.00000 0.00000 -0.00002 -0.00002 2.62983 R19 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 R20 2.62370 -0.00000 0.00000 0.00002 0.00002 2.62372 R21 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R22 2.04398 -0.00001 0.00000 -0.00005 -0.00005 2.04393 R23 2.82753 0.00001 0.00000 0.00009 0.00009 2.82762 R24 2.28729 -0.00001 0.00000 -0.00000 -0.00000 2.28729 R25 2.64481 0.00000 0.00000 0.00002 0.00002 2.64483 R26 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64383 R27 2.61963 -0.00000 0.00000 -0.00001 -0.00001 2.61962 R28 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04532 R29 2.63332 -0.00000 0.00000 0.00001 0.00001 2.63333 R30 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 R31 2.62813 -0.00000 0.00000 -0.00002 -0.00002 2.62811 R32 2.04763 0.00000 0.00000 0.00000 0.00000 2.04764 R33 2.62674 0.00000 0.00000 0.00001 0.00001 2.62675 R34 2.04698 0.00000 0.00000 0.00000 0.00000 2.04698 R35 2.04551 -0.00001 0.00000 -0.00002 -0.00002 2.04549 A1 2.00846 0.00003 0.00000 0.00005 0.00005 2.00851 A2 1.93930 0.00003 0.00000 0.00031 0.00031 1.93961 A3 1.84604 -0.00001 0.00000 0.00015 0.00015 1.84619 A4 1.89989 -0.00005 0.00000 -0.00030 -0.00030 1.89960 A5 1.90929 -0.00001 0.00000 -0.00000 -0.00000 1.90928 A6 1.85397 -0.00001 0.00000 -0.00022 -0.00022 1.85375 A7 2.32705 0.00011 0.00000 0.00184 0.00184 2.32889 A8 2.10959 -0.00003 0.00000 -0.00049 -0.00049 2.10909 A9 1.68957 -0.00007 0.00000 -0.00110 -0.00110 1.68847 A10 1.84900 0.00005 0.00000 -0.00052 -0.00052 1.84847 A11 1.65852 -0.00000 0.00000 0.00014 0.00014 1.65866 A12 2.77092 -0.00005 0.00000 0.00042 0.00042 2.77134 A13 1.76820 -0.00008 0.00000 0.00060 0.00060 1.76880 A14 2.72008 0.00002 0.00000 -0.00145 -0.00145 2.71863 A15 1.79348 0.00006 0.00000 0.00099 0.00099 1.79447 A16 1.70538 0.00008 0.00000 0.00164 0.00164 1.70701 A17 2.40269 0.00002 0.00000 -0.00050 -0.00050 2.40220 A18 2.08521 -0.00003 0.00000 -0.00031 -0.00031 2.08490 A19 2.12543 0.00004 0.00000 0.00031 0.00031 2.12575 A20 2.07238 -0.00001 0.00000 -0.00001 -0.00001 2.07237 A21 2.10363 0.00000 0.00000 0.00003 0.00003 2.10366 A22 2.07984 -0.00000 0.00000 -0.00003 -0.00003 2.07981 A23 2.09971 0.00000 0.00000 0.00000 0.00000 2.09971 A24 2.09926 0.00000 0.00000 -0.00003 -0.00003 2.09923 A25 2.08746 -0.00000 0.00000 0.00001 0.00001 2.08748 A26 2.09646 0.00000 0.00000 0.00002 0.00002 2.09647 A27 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A28 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A29 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811 A30 2.10175 0.00000 0.00000 0.00003 0.00003 2.10177 A31 2.09493 -0.00000 0.00000 -0.00001 -0.00001 2.09492 A32 2.08647 -0.00000 0.00000 -0.00002 -0.00002 2.08645 A33 2.10198 -0.00000 0.00000 -0.00002 -0.00002 2.10196 A34 2.08109 0.00000 0.00000 0.00003 0.00003 2.08112 A35 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A36 2.06110 0.00002 0.00000 0.00012 0.00012 2.06122 A37 2.09820 0.00000 0.00000 -0.00001 -0.00001 2.09820 A38 2.12378 -0.00003 0.00000 -0.00012 -0.00012 2.12367 A39 2.06025 -0.00001 0.00000 -0.00009 -0.00009 2.06016 A40 2.14424 0.00002 0.00000 0.00014 0.00014 2.14438 A41 2.07870 -0.00001 0.00000 -0.00005 -0.00005 2.07865 A42 2.10239 0.00000 0.00000 0.00004 0.00004 2.10243 A43 2.06624 -0.00000 0.00000 -0.00003 -0.00003 2.06621 A44 2.11455 -0.00000 0.00000 -0.00001 -0.00001 2.11454 A45 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A46 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A47 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A48 2.09437 -0.00000 0.00000 -0.00002 -0.00002 2.09435 A49 2.09514 0.00000 0.00000 0.00001 0.00001 2.09514 A50 2.09368 0.00000 0.00000 0.00001 0.00001 2.09369 A51 2.09470 0.00000 0.00000 0.00001 0.00001 2.09471 A52 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A53 2.09186 -0.00000 0.00000 -0.00001 -0.00001 2.09184 A54 2.10107 0.00000 0.00000 0.00002 0.00002 2.10109 A55 2.10792 0.00000 0.00000 0.00002 0.00002 2.10794 A56 2.07419 -0.00000 0.00000 -0.00004 -0.00004 2.07415 D1 1.44937 0.00000 0.00000 -0.00290 -0.00290 1.44647 D2 -0.97511 0.00001 0.00000 -0.00284 -0.00284 -0.97795 D3 -2.66478 -0.00001 0.00000 -0.00301 -0.00301 -2.66779 D4 1.19393 -0.00000 0.00000 -0.00295 -0.00295 1.19098 D5 -0.66023 -0.00000 0.00000 -0.00303 -0.00303 -0.66326 D6 -3.08471 0.00000 0.00000 -0.00297 -0.00297 -3.08768 D7 -3.02393 0.00000 0.00000 -0.00178 -0.00178 -3.02571 D8 0.13258 0.00000 0.00000 -0.00166 -0.00166 0.13093 D9 1.06964 -0.00003 0.00000 -0.00198 -0.00198 1.06766 D10 -2.05702 -0.00003 0.00000 -0.00186 -0.00186 -2.05889 D11 -0.94924 0.00001 0.00000 -0.00156 -0.00156 -0.95079 D12 2.20728 0.00001 0.00000 -0.00143 -0.00143 2.20585 D13 -2.63072 0.00003 0.00000 0.00184 0.00184 -2.62888 D14 0.57061 0.00004 0.00000 0.00161 0.00161 0.57222 D15 -0.09334 0.00002 0.00000 0.00168 0.00168 -0.09166 D16 3.10799 0.00003 0.00000 0.00145 0.00145 3.10945 D17 2.80586 0.00005 0.00000 0.00012 0.00012 2.80599 D18 0.16659 -0.00001 0.00000 -0.00086 -0.00086 0.16572 D19 0.03499 -0.00002 0.00000 -0.00143 -0.00143 0.03356 D20 3.09320 0.00003 0.00000 0.00291 0.00290 3.09610 D21 3.01165 -0.00002 0.00000 -0.00096 -0.00096 3.01068 D22 -0.21333 0.00002 0.00000 0.00337 0.00337 -0.20996 D23 0.02428 0.00001 0.00000 0.00136 0.00136 0.02564 D24 -3.08237 -0.00000 0.00000 -0.00033 -0.00034 -3.08270 D25 -0.69848 -0.00003 0.00000 0.00106 0.00106 -0.69742 D26 2.42326 -0.00003 0.00000 0.00082 0.00082 2.42408 D27 2.35928 0.00001 0.00000 0.00541 0.00541 2.36469 D28 -0.80217 0.00001 0.00000 0.00517 0.00517 -0.79700 D29 -0.14752 -0.00001 0.00000 -0.00006 -0.00006 -0.14758 D30 3.11855 -0.00000 0.00000 -0.00025 -0.00025 3.11830 D31 -0.02777 -0.00000 0.00000 -0.00030 -0.00030 -0.02807 D32 -0.00379 0.00000 0.00000 -0.00002 -0.00002 -0.00381 D33 3.13308 0.00000 0.00000 -0.00007 -0.00007 3.13301 D34 -3.10601 -0.00000 0.00000 0.00020 0.00020 -3.10581 D35 0.04158 0.00000 0.00000 0.00015 0.00015 0.04173 D36 0.01586 -0.00000 0.00000 -0.00004 -0.00004 0.01583 D37 -3.11973 -0.00000 0.00000 -0.00009 -0.00009 -3.11982 D38 -0.00800 0.00000 0.00000 0.00006 0.00006 -0.00794 D39 3.13589 -0.00000 0.00000 0.00001 0.00001 3.13590 D40 3.13837 0.00000 0.00000 0.00011 0.00011 3.13848 D41 -0.00092 -0.00000 0.00000 0.00006 0.00006 -0.00087 D42 0.00779 -0.00000 0.00000 -0.00005 -0.00005 0.00774 D43 -3.13852 -0.00000 0.00000 -0.00005 -0.00005 -3.13856 D44 -3.13611 -0.00000 0.00000 0.00001 0.00001 -3.13610 D45 0.00077 0.00000 0.00000 0.00001 0.00001 0.00078 D46 0.00431 0.00000 0.00000 -0.00001 -0.00001 0.00430 D47 3.13619 0.00000 0.00000 0.00005 0.00005 3.13624 D48 -3.13257 -0.00000 0.00000 -0.00001 -0.00001 -3.13258 D49 -0.00069 0.00000 0.00000 0.00005 0.00005 -0.00064 D50 -0.01627 0.00000 0.00000 0.00005 0.00005 -0.01621 D51 3.11926 0.00000 0.00000 0.00011 0.00011 3.11937 D52 3.13499 0.00000 0.00000 -0.00001 -0.00001 3.13499 D53 -0.01267 0.00000 0.00000 0.00005 0.00005 -0.01261 D54 -3.13732 0.00001 0.00000 0.00241 0.00241 -3.13491 D55 0.00357 0.00001 0.00000 0.00248 0.00248 0.00604 D56 -0.01089 0.00000 0.00000 0.00229 0.00229 -0.00860 D57 3.13000 0.00000 0.00000 0.00235 0.00235 3.13236 D58 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D59 0.00085 0.00000 0.00000 0.00001 0.00001 0.00086 D60 0.00196 0.00000 0.00000 -0.00006 -0.00006 0.00190 D61 -3.14006 0.00000 0.00000 -0.00006 -0.00006 -3.14012 D62 -3.14151 -0.00000 0.00000 -0.00012 -0.00012 3.14156 D63 -0.00276 -0.00000 0.00000 0.00001 0.00001 -0.00275 D64 -0.00063 -0.00000 0.00000 -0.00005 -0.00005 -0.00068 D65 3.13812 0.00000 0.00000 0.00007 0.00007 3.13820 D66 -0.00177 0.00000 0.00000 0.00011 0.00011 -0.00166 D67 3.14041 0.00000 0.00000 0.00010 0.00010 3.14051 D68 3.14027 0.00000 0.00000 0.00011 0.00011 3.14038 D69 -0.00074 0.00000 0.00000 0.00010 0.00010 -0.00064 D70 0.00023 -0.00000 0.00000 -0.00005 -0.00005 0.00017 D71 -3.14093 -0.00000 0.00000 -0.00005 -0.00005 -3.14098 D72 3.14123 -0.00000 0.00000 -0.00004 -0.00004 3.14119 D73 0.00008 -0.00000 0.00000 -0.00004 -0.00004 0.00004 D74 0.00110 0.00000 0.00000 -0.00005 -0.00005 0.00105 D75 -3.14025 -0.00000 0.00000 -0.00006 -0.00006 -3.14031 D76 -3.14093 -0.00000 0.00000 -0.00006 -0.00006 -3.14099 D77 0.00090 -0.00000 0.00000 -0.00007 -0.00007 0.00083 D78 -0.00089 0.00000 0.00000 0.00011 0.00011 -0.00079 D79 -3.13970 -0.00000 0.00000 -0.00001 -0.00001 -3.13971 D80 3.14046 0.00000 0.00000 0.00011 0.00011 3.14058 D81 0.00166 0.00000 0.00000 -0.00001 -0.00001 0.00165 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.015352 0.001800 NO RMS Displacement 0.003893 0.001200 NO Predicted change in Energy=-6.544367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086436 0.248336 -0.154477 2 7 0 0.215675 0.478421 1.239863 3 6 0 1.993581 1.031879 2.284842 4 6 0 1.895779 0.530854 3.407252 5 7 0 -0.024118 -0.537371 3.239289 6 7 0 -0.254579 -0.273926 2.135922 7 6 0 2.328637 0.202352 4.741792 8 6 0 3.664489 -0.165353 4.962969 9 6 0 4.112172 -0.459545 6.243677 10 6 0 3.240894 -0.383625 7.326279 11 6 0 1.914187 -0.019638 7.116421 12 6 0 1.456484 0.262013 5.836235 13 1 0 0.420176 0.524765 5.672256 14 1 0 1.228412 0.036891 7.953561 15 1 0 3.592394 -0.610794 8.325657 16 1 0 5.145779 -0.747063 6.396611 17 1 0 4.342679 -0.221487 4.120776 18 1 0 2.381474 1.633946 1.496928 19 6 0 0.268583 -1.153098 -0.675192 20 6 0 0.126213 -1.417233 -2.141108 21 6 0 0.442104 -2.696506 -2.612820 22 6 0 0.329734 -2.995704 -3.961715 23 6 0 -0.102080 -2.020838 -4.858937 24 6 0 -0.420413 -0.746727 -4.401274 25 6 0 -0.306786 -0.444972 -3.049172 26 1 0 -0.561227 0.552160 -2.713556 27 1 0 -0.757421 0.012337 -5.096691 28 1 0 -0.190465 -2.254868 -5.913226 29 1 0 0.577495 -3.988482 -4.317541 30 1 0 0.774570 -3.440139 -1.900125 31 8 0 0.636260 -2.013274 0.092883 32 1 0 -1.143740 0.448388 -0.368327 33 1 0 0.483760 0.996571 -0.709293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445128 0.000000 3 C 3.300104 2.135239 0.000000 4 C 4.085940 2.742822 1.233043 0.000000 5 N 3.484088 2.255447 2.728484 2.203479 0.000000 6 N 2.355198 1.260986 2.604136 2.624498 1.157555 7 C 5.459683 4.099308 2.614762 1.440929 2.887933 8 C 6.358367 5.115690 3.376042 2.456277 4.088434 9 C 7.685426 6.410976 4.731294 3.733442 5.112856 10 C 8.211711 6.851243 5.382892 4.243156 5.233299 11 C 7.545877 6.137340 4.945315 3.749841 4.365458 12 C 6.186229 4.765824 3.673358 2.482985 3.094403 13 H 5.855244 4.437350 3.769262 2.703272 2.691627 14 H 8.216679 6.803994 5.806019 4.621504 4.911514 15 H 9.283564 7.924462 6.461116 5.326591 6.241449 16 H 8.442964 7.238770 5.477922 4.596938 6.061394 17 H 6.173782 5.081505 3.234168 2.657528 4.466063 18 H 3.276833 2.468198 1.064779 2.258772 3.679309 19 C 1.536619 2.516364 4.063440 4.706359 3.973406 20 C 2.601162 3.877174 5.392055 6.140905 5.453938 21 C 3.872324 4.997459 6.347837 6.983573 6.255110 22 C 5.019169 6.256114 7.616383 8.318100 7.617288 23 C 5.223154 6.598684 8.046394 8.878765 8.233348 24 C 4.374583 5.807583 7.327684 8.244395 7.653698 25 C 2.984709 4.418307 5.993704 6.891222 6.295489 26 H 2.620424 4.029707 5.633929 6.595576 6.075519 27 H 4.993135 6.427757 7.943205 8.923305 8.386207 28 H 6.280131 7.668279 9.098411 9.949069 9.313754 29 H 5.976832 7.139248 8.414320 9.046253 8.329333 30 H 4.170547 5.052425 6.244909 6.722660 5.956303 31 O 2.387123 2.775068 3.989983 4.363946 3.537551 32 H 1.097108 2.105988 4.150006 4.847729 3.903866 33 H 1.092154 2.034590 3.353453 4.376829 4.266406 6 7 8 9 10 6 N 0.000000 7 C 3.700054 0.000000 8 C 4.833536 1.403078 0.000000 9 C 5.998050 2.423791 1.388229 0.000000 10 C 6.258607 2.802705 2.410873 1.391732 0.000000 11 C 5.438159 2.420725 2.778875 2.405481 1.391646 12 C 4.111847 1.400720 2.412575 2.781965 2.412715 13 H 3.687663 2.147542 3.391890 3.863446 3.393731 14 H 6.011721 3.399020 3.862514 3.389133 2.149511 15 H 7.295581 3.886178 3.392829 2.151206 1.083474 16 H 6.895012 3.402368 2.141947 1.083698 2.150572 17 H 5.007712 2.149806 1.082766 2.148607 3.393445 18 H 3.316182 3.547026 4.110602 5.468971 6.228204 19 C 2.991488 5.951872 6.655575 7.945120 8.570312 20 C 4.443551 7.405946 8.034583 9.333255 10.020030 21 C 5.376320 8.127281 8.612960 9.844335 10.581508 22 C 6.703035 9.485474 9.938887 11.175373 11.946406 23 C 7.211312 10.150121 10.681747 11.977712 12.741092 24 C 6.556369 9.594461 10.232960 11.573322 12.291156 25 C 5.188177 8.250066 8.946710 10.290016 10.965390 26 H 4.928883 8.003492 8.792073 10.153631 10.776368 27 H 7.255721 10.312885 10.990069 12.350690 13.056549 28 H 8.289574 11.221106 11.726823 13.020221 13.804357 29 H 7.492493 10.134154 10.501129 11.682750 12.476667 30 H 5.231991 7.732912 8.134981 9.292203 10.027540 31 O 2.827178 5.420839 6.025174 7.233830 7.858873 32 H 2.753836 6.183143 7.205447 8.495148 8.895180 33 H 3.202273 5.809361 6.606183 7.976806 8.606808 11 12 13 14 15 11 C 0.000000 12 C 1.388414 0.000000 13 H 2.148035 1.081602 0.000000 14 H 1.083645 2.141440 2.468931 0.000000 15 H 2.151301 3.394278 4.288706 2.479185 0.000000 16 H 3.389759 3.865638 4.947076 4.287708 2.480483 17 H 3.861632 3.392152 4.283691 4.945266 4.288999 18 H 5.876342 4.644071 4.744505 6.750426 7.289494 19 C 8.043753 6.768481 6.567214 8.763146 9.610260 20 C 9.531630 8.259994 8.056453 10.258249 11.055222 21 C 10.197587 9.009347 8.889294 10.942493 11.572588 22 C 11.579834 10.386632 10.257450 12.327938 12.934924 23 C 12.307694 11.046595 10.847068 13.044714 13.764842 24 C 11.774392 10.456907 10.188194 12.488981 13.345257 25 C 10.414072 9.086221 8.805235 11.119764 12.025715 26 H 10.152983 8.789442 8.443089 10.828467 11.851973 27 H 12.501944 11.157625 10.845254 13.200501 14.123335 28 H 13.386468 12.128355 11.929905 14.126329 14.824264 29 H 12.176779 11.042577 10.963128 12.930864 13.429402 30 H 9.710646 8.603616 8.554941 10.459008 10.977793 31 O 7.412001 6.231838 6.133330 8.145188 8.859133 32 H 8.098853 6.729970 6.240217 8.663156 9.956817 33 H 8.020012 6.658056 6.399282 8.747602 9.689043 16 17 18 19 20 16 H 0.000000 17 H 2.469944 0.000000 18 H 6.108804 3.764776 0.000000 19 C 8.600134 6.361405 4.117041 0.000000 20 C 9.926622 7.643271 5.256539 1.496312 0.000000 21 C 10.348658 8.165876 6.277260 2.483268 1.399585 22 C 11.642405 9.440693 7.445809 3.768312 2.418181 23 C 12.483985 10.179823 7.740963 4.288833 2.793394 24 C 12.148120 9.776926 6.950321 3.810977 2.420068 25 C 10.910753 8.548429 5.675884 2.543280 1.399057 26 H 10.828344 8.447185 5.249564 2.784137 2.163049 27 H 12.942969 10.536954 7.480514 4.686211 3.399992 28 H 13.501151 11.196662 8.754892 5.372302 3.876956 29 H 12.090039 9.978580 8.286982 4.626179 3.398798 30 H 9.756842 7.703401 6.314147 2.643302 2.137893 31 O 7.853409 5.759511 4.280108 1.210384 2.367727 32 H 9.314051 7.120504 4.160752 2.157215 2.869857 33 H 8.675745 6.301150 2.979089 2.160681 2.829203 21 22 23 24 25 21 C 0.000000 22 C 1.386241 0.000000 23 C 2.407843 1.393497 0.000000 24 C 2.782830 2.411188 1.390737 0.000000 25 C 2.412601 2.782827 2.408425 1.390017 0.000000 26 H 3.401566 3.865106 3.381389 2.134321 1.082428 27 H 3.866045 3.393875 2.149371 1.083216 2.145819 28 H 3.389376 2.151242 1.083562 2.147874 3.389994 29 H 2.143270 1.083331 2.150943 3.392905 3.866158 30 H 1.082339 2.155355 3.396690 3.864996 3.385360 31 O 2.797379 4.183168 5.006568 4.787290 3.636127 32 H 4.176483 5.190890 5.229504 4.268040 2.947119 33 H 4.154993 5.151722 5.164060 4.181787 2.859728 26 27 28 29 30 26 H 0.000000 27 H 2.451373 0.000000 28 H 4.272558 2.475558 0.000000 29 H 4.948422 4.289012 2.478184 0.000000 30 H 4.287712 4.948193 4.294315 2.486647 0.000000 31 O 3.986418 5.742571 6.067552 4.832880 2.455026 32 H 2.418717 4.764117 6.241973 6.184234 4.598583 33 H 2.303600 4.664602 6.173116 6.154591 4.602939 31 32 33 31 O 0.000000 32 H 3.072605 0.000000 33 H 3.118639 1.750862 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554621 -1.317071 -0.257555 2 7 0 0.112423 -1.376456 -0.187328 3 6 0 -1.450071 -0.638960 -1.441903 4 6 0 -2.407505 -0.420420 -0.696279 5 7 0 -1.555395 -0.942251 1.267625 6 7 0 -0.488687 -1.213423 0.909109 7 6 0 -3.737816 0.019945 -0.360679 8 6 0 -4.249647 1.183727 -0.954202 9 6 0 -5.538447 1.613051 -0.668098 10 6 0 -6.342272 0.886748 0.205553 11 6 0 -5.843055 -0.268884 0.798828 12 6 0 -4.550007 -0.695964 0.528049 13 1 0 -4.156513 -1.582955 1.005826 14 1 0 -6.461014 -0.837148 1.484021 15 1 0 -7.348938 1.221493 0.425745 16 1 0 -5.916714 2.516991 -1.130923 17 1 0 -3.624905 1.746882 -1.636064 18 1 0 -0.904939 -0.756534 -2.348965 19 6 0 2.179785 -0.018705 0.275937 20 6 0 3.652191 0.179539 0.097980 21 6 0 4.221645 1.358888 0.591632 22 6 0 5.580568 1.594866 0.452676 23 6 0 6.390857 0.654269 -0.180210 24 6 0 5.836231 -0.522004 -0.673081 25 6 0 4.473510 -0.759209 -0.535698 26 1 0 4.062296 -1.681806 -0.924756 27 1 0 6.464333 -1.255144 -1.164355 28 1 0 7.453163 0.838457 -0.288320 29 1 0 6.012063 2.511161 0.837150 30 1 0 3.575876 2.076487 1.081011 31 8 0 1.490821 0.803794 0.836163 32 1 0 2.011282 -2.169277 0.260952 33 1 0 1.805529 -1.432938 -1.314163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2319248 0.1120363 0.1090094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.6906303642 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.69D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000528 -0.000036 -0.000046 Ang= 0.06 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) = -857.082971176 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0041 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 -0.000036302 -0.000031615 -0.000079329 2 7 0.000027149 0.000068142 0.000051366 3 6 -0.000050525 0.000043163 0.000032979 4 6 0.000081122 -0.000125158 -0.000016784 5 7 0.000021480 0.000008476 0.000084860 6 7 -0.000002021 -0.000024737 -0.000093478 7 6 -0.000027257 0.000056448 0.000022263 8 6 -0.000001931 -0.000014060 -0.000000659 9 6 0.000001459 -0.000000411 -0.000000477 10 6 0.000000049 -0.000000142 -0.000000322 11 6 0.000000809 -0.000002155 -0.000000773 12 6 -0.000000727 0.000015967 0.000006666 13 1 0.000004083 -0.000000330 0.000000749 14 1 -0.000000190 -0.000000284 -0.000000041 15 1 0.000000227 0.000000101 0.000000120 16 1 -0.000000047 0.000000107 0.000000134 17 1 0.000001096 0.000002508 0.000000311 18 1 -0.000002129 0.000005708 0.000011399 19 6 -0.000001154 -0.000001033 0.000005690 20 6 -0.000000734 -0.000002726 -0.000001621 21 6 0.000001601 0.000002403 0.000004678 22 6 -0.000000209 0.000000995 -0.000002494 23 6 0.000000772 -0.000002144 0.000000089 24 6 0.000001293 0.000000502 0.000001347 25 6 -0.000001025 0.000001725 0.000001599 26 1 0.000000214 0.000001999 0.000003920 27 1 -0.000000032 0.000000097 0.000000159 28 1 -0.000000040 -0.000000149 0.000000052 29 1 0.000000055 -0.000000002 0.000000165 30 1 0.000000107 -0.000000784 -0.000000416 31 8 -0.000005232 -0.000004987 -0.000005258 32 1 -0.000016160 0.000003878 -0.000014181 33 1 0.000004200 -0.000001504 -0.000012712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125158 RMS 0.000026157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111119 RMS 0.000014609 Search for a saddle point. Step number 34 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07441 0.00123 0.00225 0.00298 0.00332 Eigenvalues --- 0.00379 0.00489 0.01057 0.01455 0.01573 Eigenvalues --- 0.01653 0.01691 0.01701 0.01752 0.01781 Eigenvalues --- 0.02163 0.02170 0.02280 0.02334 0.02344 Eigenvalues --- 0.02451 0.02500 0.02625 0.02697 0.02795 Eigenvalues --- 0.02815 0.02828 0.02846 0.03157 0.03414 Eigenvalues --- 0.04608 0.05260 0.05413 0.09994 0.10743 Eigenvalues --- 0.10931 0.10969 0.11240 0.11396 0.11534 Eigenvalues --- 0.11872 0.12128 0.12390 0.12433 0.12741 Eigenvalues --- 0.12797 0.14386 0.17551 0.18205 0.18619 Eigenvalues --- 0.19185 0.19298 0.19411 0.19596 0.19669 Eigenvalues --- 0.20272 0.21179 0.23363 0.23994 0.26781 Eigenvalues --- 0.28450 0.29631 0.31625 0.31930 0.32066 Eigenvalues --- 0.33303 0.34270 0.35336 0.35488 0.35567 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36246 Eigenvalues --- 0.36437 0.36929 0.38134 0.40925 0.41215 Eigenvalues --- 0.41715 0.41857 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47174 0.50449 0.50464 0.69271 Eigenvalues --- 0.80118 0.82152 0.83521 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A12 1 -0.73704 -0.54403 -0.23736 0.12058 -0.11844 R6 A14 A9 A16 R7 1 0.10926 -0.10918 0.10887 0.08337 0.06531 RFO step: Lambda0=1.370997940D-09 Lambda=-3.68353997D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246300 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73090 0.00011 0.00000 -0.00006 -0.00006 2.73084 R2 2.90379 -0.00000 0.00000 0.00001 0.00001 2.90380 R3 2.07323 0.00002 0.00000 0.00002 0.00002 2.07325 R4 2.06387 0.00001 0.00000 0.00001 0.00001 2.06389 R5 4.03502 0.00003 0.00000 0.00015 0.00015 4.03517 R6 2.38292 0.00001 0.00000 0.00005 0.00005 2.38296 R7 2.33011 0.00002 0.00000 -0.00002 -0.00002 2.33010 R8 2.01214 -0.00001 0.00000 -0.00001 -0.00001 2.01214 R9 4.16397 -0.00001 0.00000 -0.00039 -0.00039 4.16358 R10 2.72296 0.00001 0.00000 -0.00003 -0.00003 2.72293 R11 2.18746 0.00010 0.00000 0.00012 0.00012 2.18759 R12 2.65143 0.00000 0.00000 -0.00003 -0.00003 2.65140 R13 2.64698 0.00000 0.00000 0.00000 0.00000 2.64698 R14 2.62337 -0.00000 0.00000 0.00001 0.00001 2.62339 R15 2.04613 0.00000 0.00000 0.00000 0.00000 2.04613 R16 2.62999 -0.00000 0.00000 -0.00001 -0.00001 2.62998 R17 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R18 2.62983 0.00000 0.00000 0.00001 0.00001 2.62984 R19 2.04747 0.00000 0.00000 -0.00000 -0.00000 2.04747 R20 2.62372 0.00000 0.00000 -0.00001 -0.00001 2.62371 R21 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R22 2.04393 -0.00000 0.00000 0.00001 0.00001 2.04394 R23 2.82762 -0.00001 0.00000 -0.00001 -0.00001 2.82761 R24 2.28729 -0.00000 0.00000 -0.00000 -0.00000 2.28729 R25 2.64483 -0.00000 0.00000 -0.00001 -0.00001 2.64482 R26 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R27 2.61962 0.00000 0.00000 0.00001 0.00001 2.61962 R28 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R29 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R30 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 R31 2.62811 0.00000 0.00000 0.00000 0.00000 2.62812 R32 2.04764 -0.00000 0.00000 0.00000 0.00000 2.04764 R33 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R34 2.04698 -0.00000 0.00000 0.00000 0.00000 2.04698 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04550 A1 2.00851 0.00000 0.00000 -0.00009 -0.00009 2.00842 A2 1.93961 0.00001 0.00000 0.00009 0.00009 1.93970 A3 1.84619 0.00000 0.00000 0.00002 0.00002 1.84621 A4 1.89960 -0.00001 0.00000 -0.00001 -0.00001 1.89959 A5 1.90928 -0.00000 0.00000 -0.00001 -0.00001 1.90928 A6 1.85375 -0.00000 0.00000 0.00001 0.00001 1.85376 A7 2.32889 0.00006 0.00000 0.00040 0.00040 2.32929 A8 2.10909 -0.00002 0.00000 -0.00013 -0.00013 2.10897 A9 1.68847 -0.00003 0.00000 -0.00006 -0.00006 1.68841 A10 1.84847 0.00004 0.00000 0.00005 0.00005 1.84852 A11 1.65866 -0.00002 0.00000 0.00010 0.00010 1.65876 A12 2.77134 -0.00003 0.00000 -0.00007 -0.00007 2.77127 A13 1.76880 -0.00002 0.00000 -0.00001 -0.00001 1.76879 A14 2.71863 0.00000 0.00000 0.00026 0.00026 2.71889 A15 1.79447 0.00002 0.00000 -0.00017 -0.00017 1.79430 A16 1.70701 0.00001 0.00000 0.00020 0.00020 1.70721 A17 2.40220 -0.00001 0.00000 -0.00015 -0.00015 2.40205 A18 2.08490 -0.00001 0.00000 0.00011 0.00011 2.08501 A19 2.12575 0.00001 0.00000 -0.00014 -0.00014 2.12560 A20 2.07237 -0.00000 0.00000 0.00004 0.00004 2.07241 A21 2.10366 0.00000 0.00000 -0.00003 -0.00003 2.10363 A22 2.07981 -0.00000 0.00000 0.00001 0.00001 2.07982 A23 2.09971 -0.00000 0.00000 0.00001 0.00001 2.09972 A24 2.09923 -0.00000 0.00000 0.00001 0.00001 2.09924 A25 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 A26 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A27 2.08724 0.00000 0.00000 -0.00000 -0.00000 2.08724 A28 2.09783 -0.00000 0.00000 0.00000 0.00000 2.09783 A29 2.09811 0.00000 0.00000 -0.00000 -0.00000 2.09811 A30 2.10177 0.00000 0.00000 0.00000 0.00000 2.10178 A31 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09493 A32 2.08645 -0.00000 0.00000 -0.00000 -0.00000 2.08644 A33 2.10196 -0.00000 0.00000 -0.00002 -0.00002 2.10193 A34 2.08112 0.00000 0.00000 0.00002 0.00002 2.08114 A35 2.10009 0.00000 0.00000 0.00001 0.00001 2.10010 A36 2.06122 -0.00002 0.00000 -0.00003 -0.00003 2.06119 A37 2.09820 0.00002 0.00000 0.00002 0.00002 2.09822 A38 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A39 2.06016 0.00001 0.00000 0.00002 0.00002 2.06018 A40 2.14438 -0.00001 0.00000 -0.00003 -0.00003 2.14434 A41 2.07865 0.00001 0.00000 0.00001 0.00001 2.07866 A42 2.10243 -0.00000 0.00000 -0.00001 -0.00001 2.10242 A43 2.06621 0.00000 0.00000 0.00001 0.00001 2.06622 A44 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A45 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A46 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A47 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A48 2.09435 0.00000 0.00000 0.00000 0.00000 2.09436 A49 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A50 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A51 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A52 2.09663 0.00000 0.00000 -0.00000 -0.00000 2.09663 A53 2.09184 -0.00000 0.00000 0.00000 0.00000 2.09185 A54 2.10109 -0.00000 0.00000 -0.00001 -0.00001 2.10108 A55 2.10794 -0.00000 0.00000 -0.00001 -0.00001 2.10793 A56 2.07415 0.00000 0.00000 0.00002 0.00002 2.07417 D1 1.44647 0.00001 0.00000 -0.00088 -0.00088 1.44559 D2 -0.97795 0.00001 0.00000 -0.00128 -0.00128 -0.97922 D3 -2.66779 0.00000 0.00000 -0.00089 -0.00089 -2.66869 D4 1.19098 0.00001 0.00000 -0.00129 -0.00129 1.18969 D5 -0.66326 0.00001 0.00000 -0.00083 -0.00083 -0.66409 D6 -3.08768 0.00001 0.00000 -0.00123 -0.00123 -3.08890 D7 -3.02571 0.00000 0.00000 0.00002 0.00002 -3.02569 D8 0.13093 0.00000 0.00000 0.00008 0.00008 0.13101 D9 1.06766 -0.00000 0.00000 -0.00002 -0.00002 1.06764 D10 -2.05889 -0.00000 0.00000 0.00004 0.00004 -2.05885 D11 -0.95079 0.00001 0.00000 -0.00002 -0.00002 -0.95081 D12 2.20585 0.00001 0.00000 0.00003 0.00003 2.20588 D13 -2.62888 0.00001 0.00000 0.00027 0.00027 -2.62861 D14 0.57222 0.00002 0.00000 -0.00025 -0.00025 0.57197 D15 -0.09166 -0.00000 0.00000 0.00053 0.00053 -0.09112 D16 3.10945 0.00001 0.00000 0.00002 0.00002 3.10946 D17 2.80599 0.00003 0.00000 0.00021 0.00021 2.80620 D18 0.16572 0.00000 0.00000 -0.00025 -0.00025 0.16548 D19 0.03356 -0.00000 0.00000 -0.00047 -0.00047 0.03309 D20 3.09610 0.00002 0.00000 0.00201 0.00201 3.09811 D21 3.01068 -0.00001 0.00000 0.00101 0.00101 3.01169 D22 -0.20996 0.00001 0.00000 0.00348 0.00348 -0.20648 D23 0.02564 0.00000 0.00000 0.00045 0.00045 0.02610 D24 -3.08270 -0.00000 0.00000 -0.00061 -0.00060 -3.08331 D25 -0.69742 -0.00002 0.00000 -0.00585 -0.00585 -0.70326 D26 2.42408 -0.00002 0.00000 -0.00577 -0.00577 2.41831 D27 2.36469 -0.00001 0.00000 -0.00336 -0.00336 2.36133 D28 -0.79700 -0.00001 0.00000 -0.00328 -0.00328 -0.80028 D29 -0.14758 -0.00000 0.00000 -0.00002 -0.00002 -0.14759 D30 3.11830 0.00000 0.00000 0.00001 0.00001 3.11831 D31 -0.02807 0.00000 0.00000 0.00006 0.00006 -0.02800 D32 -0.00381 0.00000 0.00000 -0.00007 -0.00007 -0.00388 D33 3.13301 0.00000 0.00000 -0.00001 -0.00001 3.13300 D34 -3.10581 -0.00000 0.00000 -0.00002 -0.00002 -3.10582 D35 0.04173 -0.00000 0.00000 -0.00001 -0.00001 0.04172 D36 0.01583 -0.00000 0.00000 0.00006 0.00006 0.01589 D37 -3.11982 -0.00000 0.00000 0.00007 0.00007 -3.11975 D38 -0.00794 0.00000 0.00000 0.00003 0.00003 -0.00790 D39 3.13590 0.00000 0.00000 0.00003 0.00003 3.13593 D40 3.13848 -0.00000 0.00000 -0.00002 -0.00002 3.13846 D41 -0.00087 -0.00000 0.00000 -0.00003 -0.00003 -0.00089 D42 0.00774 -0.00000 0.00000 0.00001 0.00001 0.00775 D43 -3.13856 -0.00000 0.00000 -0.00000 -0.00000 -3.13856 D44 -3.13610 -0.00000 0.00000 0.00001 0.00001 -3.13609 D45 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D46 0.00430 -0.00000 0.00000 -0.00001 -0.00001 0.00429 D47 3.13624 0.00000 0.00000 -0.00002 -0.00002 3.13622 D48 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D49 -0.00064 -0.00000 0.00000 -0.00001 -0.00001 -0.00066 D50 -0.01621 0.00000 0.00000 -0.00002 -0.00002 -0.01624 D51 3.11937 0.00000 0.00000 -0.00003 -0.00003 3.11934 D52 3.13499 0.00000 0.00000 -0.00001 -0.00001 3.13497 D53 -0.01261 -0.00000 0.00000 -0.00002 -0.00002 -0.01263 D54 -3.13491 -0.00000 0.00000 0.00071 0.00071 -3.13420 D55 0.00604 0.00000 0.00000 0.00076 0.00076 0.00681 D56 -0.00860 -0.00000 0.00000 0.00065 0.00065 -0.00794 D57 3.13236 -0.00000 0.00000 0.00071 0.00071 3.13307 D58 -3.14030 0.00000 0.00000 0.00003 0.00003 -3.14028 D59 0.00086 0.00000 0.00000 0.00002 0.00002 0.00088 D60 0.00190 -0.00000 0.00000 -0.00003 -0.00003 0.00188 D61 -3.14012 -0.00000 0.00000 -0.00003 -0.00003 -3.14015 D62 3.14156 -0.00000 0.00000 -0.00006 -0.00006 3.14150 D63 -0.00275 -0.00000 0.00000 -0.00002 -0.00002 -0.00277 D64 -0.00068 -0.00000 0.00000 -0.00001 -0.00001 -0.00069 D65 3.13820 0.00000 0.00000 0.00004 0.00004 3.13823 D66 -0.00166 0.00000 0.00000 0.00004 0.00004 -0.00162 D67 3.14051 0.00000 0.00000 0.00003 0.00003 3.14054 D68 3.14038 0.00000 0.00000 0.00004 0.00004 3.14041 D69 -0.00064 0.00000 0.00000 0.00003 0.00003 -0.00061 D70 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D71 -3.14098 -0.00000 0.00000 -0.00001 -0.00001 -3.14099 D72 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14118 D73 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D74 0.00105 -0.00000 0.00000 -0.00002 -0.00002 0.00102 D75 -3.14031 -0.00000 0.00000 -0.00002 -0.00002 -3.14034 D76 -3.14099 -0.00000 0.00000 -0.00002 -0.00002 -3.14101 D77 0.00083 -0.00000 0.00000 -0.00002 -0.00002 0.00081 D78 -0.00079 0.00000 0.00000 0.00003 0.00003 -0.00075 D79 -3.13971 -0.00000 0.00000 -0.00001 -0.00001 -3.13973 D80 3.14058 0.00000 0.00000 0.00003 0.00003 3.14061 D81 0.00165 -0.00000 0.00000 -0.00001 -0.00001 0.00164 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.012517 0.001800 NO RMS Displacement 0.002463 0.001200 NO Predicted change in Energy=-1.834910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087458 0.247151 -0.154050 2 7 0 0.215228 0.477130 1.240151 3 6 0 1.992841 1.031982 2.285051 4 6 0 1.895945 0.530205 3.407194 5 7 0 -0.023089 -0.539185 3.239508 6 7 0 -0.254225 -0.275760 2.136209 7 6 0 2.328753 0.202251 4.741869 8 6 0 3.663753 -0.168585 4.962857 9 6 0 4.111277 -0.462312 6.243735 10 6 0 3.240698 -0.382843 7.326638 11 6 0 1.914811 -0.015771 7.116935 12 6 0 1.457228 0.265447 5.836616 13 1 0 0.421498 0.530583 5.672776 14 1 0 1.229564 0.043514 7.954317 15 1 0 3.592081 -0.609657 8.326138 16 1 0 5.144224 -0.752254 6.396553 17 1 0 4.341412 -0.227459 4.120423 18 1 0 2.380204 1.634540 1.497255 19 6 0 0.269762 -1.153441 -0.675542 20 6 0 0.126888 -1.417235 -2.141467 21 6 0 0.443945 -2.695980 -2.613813 22 6 0 0.331190 -2.994797 -3.962763 23 6 0 -0.102136 -2.020063 -4.859397 24 6 0 -0.421608 -0.746464 -4.401096 25 6 0 -0.307637 -0.445100 -3.048937 26 1 0 -0.562964 0.551632 -2.712800 27 1 0 -0.759771 0.012500 -5.096061 28 1 0 -0.190810 -2.253795 -5.913728 29 1 0 0.579834 -3.987175 -4.319088 30 1 0 0.777612 -3.439510 -1.901572 31 8 0 0.639457 -2.013277 0.091945 32 1 0 -1.145271 0.445365 -0.367147 33 1 0 0.481033 0.996633 -0.708948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445098 0.000000 3 C 3.300427 2.135319 0.000000 4 C 4.086131 2.742937 1.233035 0.000000 5 N 3.484065 2.255464 2.728284 2.203272 0.000000 6 N 2.355108 1.261011 2.604160 2.624541 1.157621 7 C 5.459864 4.099339 2.614813 1.440915 2.887556 8 C 6.358236 5.115449 3.376974 2.456327 4.086574 9 C 7.685334 6.410741 4.732004 3.733463 5.111191 10 C 8.211834 6.851157 5.382981 4.243119 5.232722 11 C 7.546220 6.137436 4.944793 3.749750 4.366218 12 C 6.186637 4.766011 3.672611 2.482874 3.095762 13 H 5.855875 4.437744 3.767918 2.703120 2.694968 14 H 8.217154 6.804184 5.805190 4.621391 4.913054 15 H 9.283680 7.924358 6.461213 5.326553 6.240851 16 H 8.442731 7.238430 5.478974 4.596986 6.059163 17 H 6.173432 5.081122 3.235825 2.657641 4.463413 18 H 3.277347 2.468364 1.064776 2.258745 3.679177 19 C 1.536626 2.516271 4.063273 4.706153 3.973751 20 C 2.601144 3.877082 5.392078 6.140824 5.454206 21 C 3.872317 4.997397 6.347885 6.983487 6.255498 22 C 5.019142 6.256041 7.616510 8.318075 7.617629 23 C 5.223099 6.598575 8.046555 8.878780 8.233561 24 C 4.374509 5.807445 7.327824 8.244412 7.653798 25 C 2.984637 4.418164 5.993780 6.891198 6.295583 26 H 2.620309 4.029511 5.633950 6.595531 6.075469 27 H 4.993049 6.427604 7.943364 8.923351 8.386225 28 H 6.280072 7.668169 9.098607 9.949110 9.313955 29 H 5.976817 7.139195 8.414463 9.046232 8.329738 30 H 4.170570 5.052403 6.244905 6.722523 5.956822 31 O 2.387143 2.774973 3.989356 4.363363 3.538230 32 H 1.097118 2.106032 4.150424 4.847870 3.903407 33 H 1.092161 2.034582 3.354228 4.377460 4.266519 6 7 8 9 10 6 N 0.000000 7 C 3.699964 0.000000 8 C 4.832389 1.403061 0.000000 9 C 5.997014 2.423765 1.388237 0.000000 10 C 6.258315 2.802679 2.410880 1.391726 0.000000 11 C 5.438744 2.420706 2.778885 2.405481 1.391652 12 C 4.112783 1.400721 2.412591 2.781969 2.412719 13 H 3.689729 2.147559 3.391908 3.863457 3.393744 14 H 6.012815 3.399004 3.862524 3.389132 2.149517 15 H 7.295257 3.886151 3.392836 2.151203 1.083473 16 H 6.893535 3.402343 2.141949 1.083697 2.150566 17 H 5.005928 2.149801 1.082766 2.148621 3.393454 18 H 3.316281 3.547058 4.112075 5.470144 6.228322 19 C 2.991794 5.951949 6.654372 7.944262 8.570599 20 C 4.443729 7.406164 8.033677 9.332676 10.020519 21 C 5.376580 8.127626 8.611668 9.843513 10.582296 22 C 6.703234 9.485885 9.937814 11.174755 11.947306 23 C 7.211396 10.150479 10.681132 11.977436 12.741840 24 C 6.556366 9.594705 10.232680 11.573254 12.291642 25 C 5.188185 8.250229 8.946354 10.289842 10.965724 26 H 4.928772 8.003512 8.792018 10.153627 10.776429 27 H 7.255646 10.313092 10.990096 12.350851 13.056933 28 H 8.289640 11.221503 11.726290 13.020033 13.805181 29 H 7.492738 10.134642 10.499843 11.681994 12.477754 30 H 5.232369 7.733291 8.133213 9.291020 10.028453 31 O 2.827835 5.420708 6.022876 7.232119 7.859106 32 H 2.753320 6.183041 7.205039 8.494641 8.894772 33 H 3.202266 5.810036 6.607330 7.977906 8.607517 11 12 13 14 15 11 C 0.000000 12 C 1.388410 0.000000 13 H 2.148041 1.081609 0.000000 14 H 1.083645 2.141434 2.468934 0.000000 15 H 2.151304 3.394278 4.288715 2.479188 0.000000 16 H 3.389759 3.865642 4.947086 4.287708 2.480479 17 H 3.861643 3.392166 4.283708 4.945277 4.289010 18 H 5.875451 4.642883 4.742387 6.748999 7.289630 19 C 8.045072 6.769898 6.569635 8.765180 9.610606 20 C 9.533036 8.261418 8.058734 10.260338 11.055790 21 C 10.199726 9.011467 8.892624 10.945656 11.573505 22 C 11.581976 10.388695 10.260608 12.331067 12.935973 23 C 12.309256 11.048071 10.849270 13.046955 13.765712 24 C 11.775305 10.457760 10.189435 12.490263 13.345819 25 C 10.414823 9.086951 8.806354 11.120851 12.026105 26 H 10.153079 8.789517 8.443193 10.828607 11.852052 27 H 12.502458 11.158069 10.845813 13.201166 14.123779 28 H 13.388076 12.129847 11.932090 14.128615 14.825223 29 H 12.179361 11.045042 10.966885 12.934646 13.430674 30 H 9.713325 8.606285 8.559160 10.462995 10.978860 31 O 7.413976 6.233985 6.137133 8.148344 8.859462 32 H 8.098656 6.729936 6.240408 8.663029 9.956343 33 H 8.020294 6.658228 6.398996 8.747622 9.689766 16 17 18 19 20 16 H 0.000000 17 H 2.469956 0.000000 18 H 6.110623 3.767544 0.000000 19 C 8.598597 6.359014 4.116776 0.000000 20 C 9.925404 7.641272 5.256525 1.496307 0.000000 21 C 10.346854 8.162951 6.277210 2.483276 1.399580 22 C 11.640865 9.438111 7.445872 3.768314 2.418173 23 C 12.483111 10.178198 7.741134 4.288821 2.793385 24 C 12.147747 9.776094 6.950530 3.810955 2.420063 25 C 10.910289 8.547557 5.676023 2.543253 1.399057 26 H 10.828316 8.447060 5.249713 2.784085 2.163043 27 H 12.943036 10.536756 7.480793 4.686187 3.399991 28 H 13.500379 11.195144 8.755108 5.372290 3.876947 29 H 12.088148 9.975484 8.287029 4.626189 3.398792 30 H 9.754360 7.699504 6.313977 2.643326 2.137893 31 O 7.850553 5.755193 4.279212 1.210384 2.367725 32 H 9.313413 7.120018 4.161622 2.157222 2.869822 33 H 8.677102 6.302678 2.980118 2.160687 2.829185 21 22 23 24 25 21 C 0.000000 22 C 1.386244 0.000000 23 C 2.407845 1.393496 0.000000 24 C 2.782836 2.411191 1.390739 0.000000 25 C 2.412606 2.782829 2.408424 1.390016 0.000000 26 H 3.401565 3.865111 3.381399 2.134333 1.082430 27 H 3.866051 3.393877 2.149373 1.083216 2.145820 28 H 3.389378 2.151240 1.083562 2.147875 3.389993 29 H 2.143272 1.083331 2.150941 3.392908 3.866159 30 H 1.082339 2.155359 3.396692 3.865003 3.385366 31 O 2.797398 4.183189 5.006576 4.787285 3.636111 32 H 4.176261 5.190675 5.229415 4.268125 2.947296 33 H 4.155150 5.151823 5.163987 4.181519 2.859395 26 27 28 29 30 26 H 0.000000 27 H 2.451393 0.000000 28 H 4.272570 2.475558 0.000000 29 H 4.948426 4.289013 2.478180 0.000000 30 H 4.287710 4.948200 4.294317 2.486651 0.000000 31 O 3.986373 5.742562 6.067562 4.832913 2.455064 32 H 2.419187 4.764306 6.241877 6.183950 4.598282 33 H 2.302907 4.664212 6.173037 6.154772 4.603225 31 32 33 31 O 0.000000 32 H 3.072611 0.000000 33 H 3.118667 1.750883 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554635 -1.317186 -0.256234 2 7 0 0.112423 -1.376047 -0.186474 3 6 0 -1.450033 -0.639230 -1.441631 4 6 0 -2.407370 -0.419728 -0.696178 5 7 0 -1.555708 -0.940893 1.267864 6 7 0 -0.488871 -1.212439 0.909805 7 6 0 -3.737883 0.020138 -0.360787 8 6 0 -4.248705 1.185866 -0.951312 9 6 0 -5.537695 1.614691 -0.665278 10 6 0 -6.342656 0.885988 0.205314 11 6 0 -5.844399 -0.271577 0.795635 12 6 0 -4.551191 -0.698215 0.524944 13 1 0 -4.158444 -1.586747 1.000485 14 1 0 -6.463244 -0.841719 1.478464 15 1 0 -7.349460 1.220355 0.425447 16 1 0 -5.915209 2.520136 -1.125769 17 1 0 -3.623079 1.750884 -1.630819 18 1 0 -0.904901 -0.757231 -2.348634 19 6 0 2.179837 -0.018097 0.275469 20 6 0 3.652351 0.179548 0.097781 21 6 0 4.222035 1.359148 0.590554 22 6 0 5.581072 1.594574 0.451753 23 6 0 6.391225 0.653188 -0.180130 24 6 0 5.836356 -0.523330 -0.672149 25 6 0 4.473532 -0.760003 -0.534885 26 1 0 4.062106 -1.682792 -0.923271 27 1 0 6.464352 -1.257072 -1.162661 28 1 0 7.453616 0.836952 -0.288127 29 1 0 6.012759 2.511057 0.835564 30 1 0 3.576361 2.077379 1.079131 31 8 0 1.490835 0.805404 0.834175 32 1 0 2.010945 -2.168665 0.263796 33 1 0 1.805936 -1.434749 -1.312569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2325250 0.1120352 0.1089947 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.6819696265 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.70D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000061 0.000013 0.000018 Ang= -0.01 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) = -857.082971442 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0041 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 -0.000022621 -0.000026939 -0.000103691 2 7 0.000018426 0.000067407 0.000087853 3 6 -0.000032195 0.000009195 0.000012910 4 6 0.000041324 -0.000063537 -0.000002119 5 7 0.000001118 0.000018927 -0.000000874 6 7 0.000030726 -0.000037743 0.000002184 7 6 -0.000013613 0.000031750 0.000012654 8 6 -0.000003656 -0.000007987 -0.000002159 9 6 0.000000841 0.000000343 0.000000781 10 6 -0.000000013 0.000000041 -0.000000605 11 6 -0.000000502 -0.000001204 -0.000000326 12 6 0.000001877 0.000007634 0.000002545 13 1 0.000000806 0.000000523 -0.000000302 14 1 -0.000000071 -0.000000310 0.000000039 15 1 -0.000000026 -0.000000126 -0.000000037 16 1 -0.000000000 0.000000142 0.000000079 17 1 0.000000837 0.000000796 0.000000495 18 1 -0.000003742 0.000007841 0.000010058 19 6 -0.000008333 -0.000004333 0.000000854 20 6 0.000002425 0.000001584 -0.000000840 21 6 0.000001945 0.000000973 0.000000545 22 6 0.000000179 0.000000027 -0.000000504 23 6 0.000000245 -0.000000320 -0.000000036 24 6 0.000000321 -0.000000333 0.000000329 25 6 -0.000002165 -0.000000040 0.000000477 26 1 -0.000000246 -0.000000274 0.000000538 27 1 -0.000000088 -0.000000021 0.000000069 28 1 0.000000152 -0.000000045 -0.000000021 29 1 0.000000145 0.000000011 0.000000022 30 1 -0.000000127 -0.000000387 -0.000000216 31 8 -0.000007014 -0.000003263 -0.000002730 32 1 -0.000008024 0.000004789 -0.000007412 33 1 0.000001071 -0.000005123 -0.000010560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103691 RMS 0.000019203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132968 RMS 0.000012153 Search for a saddle point. Step number 35 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07434 0.00115 0.00204 0.00303 0.00336 Eigenvalues --- 0.00382 0.00533 0.01007 0.01455 0.01571 Eigenvalues --- 0.01624 0.01690 0.01700 0.01752 0.01780 Eigenvalues --- 0.02163 0.02170 0.02280 0.02336 0.02344 Eigenvalues --- 0.02451 0.02500 0.02625 0.02697 0.02795 Eigenvalues --- 0.02815 0.02828 0.02846 0.03152 0.03414 Eigenvalues --- 0.04609 0.05260 0.05415 0.09999 0.10745 Eigenvalues --- 0.10931 0.10970 0.11224 0.11396 0.11534 Eigenvalues --- 0.11872 0.12128 0.12390 0.12433 0.12741 Eigenvalues --- 0.12797 0.14380 0.17550 0.18173 0.18615 Eigenvalues --- 0.19183 0.19298 0.19411 0.19596 0.19669 Eigenvalues --- 0.20272 0.21179 0.23363 0.23986 0.26780 Eigenvalues --- 0.28450 0.29630 0.31625 0.31930 0.32066 Eigenvalues --- 0.33302 0.34270 0.35336 0.35488 0.35567 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36246 Eigenvalues --- 0.36437 0.36930 0.38134 0.40925 0.41215 Eigenvalues --- 0.41715 0.41858 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47174 0.50449 0.50464 0.69279 Eigenvalues --- 0.80076 0.82139 0.83484 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A12 1 0.73751 0.54291 0.23722 -0.12100 0.11895 R6 A14 A9 A16 R7 1 -0.10949 0.10917 -0.10882 -0.08315 -0.06538 RFO step: Lambda0=5.102432504D-10 Lambda=-2.64882840D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253286 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73084 0.00013 0.00000 0.00010 0.00010 2.73094 R2 2.90380 0.00000 0.00000 -0.00000 -0.00000 2.90380 R3 2.07325 0.00001 0.00000 0.00000 0.00000 2.07325 R4 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06388 R5 4.03517 0.00001 0.00000 -0.00023 -0.00023 4.03494 R6 2.38296 0.00002 0.00000 0.00006 0.00006 2.38302 R7 2.33010 0.00001 0.00000 -0.00004 -0.00004 2.33006 R8 2.01214 -0.00000 0.00000 -0.00001 -0.00001 2.01213 R9 4.16358 -0.00001 0.00000 0.00029 0.00029 4.16387 R10 2.72293 0.00000 0.00000 -0.00008 -0.00008 2.72286 R11 2.18759 0.00000 0.00000 -0.00005 -0.00005 2.18753 R12 2.65140 -0.00000 0.00000 -0.00004 -0.00004 2.65136 R13 2.64698 0.00000 0.00000 0.00001 0.00001 2.64699 R14 2.62339 0.00000 0.00000 0.00002 0.00002 2.62341 R15 2.04613 0.00000 0.00000 0.00000 0.00000 2.04613 R16 2.62998 -0.00000 0.00000 -0.00001 -0.00001 2.62997 R17 2.04789 0.00000 0.00000 -0.00000 -0.00000 2.04789 R18 2.62984 0.00000 0.00000 0.00002 0.00002 2.62986 R19 2.04747 -0.00000 0.00000 -0.00000 -0.00000 2.04747 R20 2.62371 -0.00000 0.00000 -0.00002 -0.00002 2.62370 R21 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R22 2.04394 -0.00000 0.00000 0.00003 0.00003 2.04397 R23 2.82761 -0.00000 0.00000 -0.00000 -0.00000 2.82761 R24 2.28729 -0.00000 0.00000 0.00001 0.00001 2.28730 R25 2.64482 -0.00000 0.00000 0.00000 0.00000 2.64483 R26 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R27 2.61962 0.00000 0.00000 -0.00000 -0.00000 2.61962 R28 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R29 2.63333 -0.00000 0.00000 0.00000 0.00000 2.63333 R30 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R31 2.62812 0.00000 0.00000 -0.00000 -0.00000 2.62812 R32 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R33 2.62675 -0.00000 0.00000 0.00000 0.00000 2.62675 R34 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R35 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04549 A1 2.00842 0.00001 0.00000 -0.00001 -0.00001 2.00841 A2 1.93970 0.00000 0.00000 -0.00001 -0.00001 1.93969 A3 1.84621 0.00000 0.00000 -0.00001 -0.00001 1.84620 A4 1.89959 -0.00001 0.00000 0.00002 0.00002 1.89960 A5 1.90928 -0.00000 0.00000 -0.00001 -0.00001 1.90927 A6 1.85376 -0.00000 0.00000 0.00002 0.00002 1.85378 A7 2.32929 0.00004 0.00000 0.00036 0.00036 2.32965 A8 2.10897 -0.00002 0.00000 -0.00009 -0.00009 2.10888 A9 1.68841 -0.00003 0.00000 0.00004 0.00004 1.68845 A10 1.84852 0.00002 0.00000 0.00014 0.00014 1.84867 A11 1.65876 -0.00001 0.00000 0.00001 0.00001 1.65877 A12 2.77127 -0.00002 0.00000 -0.00010 -0.00010 2.77117 A13 1.76879 -0.00002 0.00000 -0.00013 -0.00013 1.76866 A14 2.71889 0.00001 0.00000 0.00057 0.00057 2.71946 A15 1.79430 0.00001 0.00000 -0.00038 -0.00038 1.79392 A16 1.70721 0.00001 0.00000 -0.00003 -0.00003 1.70718 A17 2.40205 0.00001 0.00000 -0.00001 -0.00001 2.40204 A18 2.08501 -0.00000 0.00000 0.00017 0.00017 2.08517 A19 2.12560 0.00000 0.00000 -0.00021 -0.00021 2.12539 A20 2.07241 -0.00000 0.00000 0.00004 0.00004 2.07245 A21 2.10363 0.00000 0.00000 -0.00004 -0.00004 2.10359 A22 2.07982 0.00000 0.00000 0.00002 0.00002 2.07985 A23 2.09972 -0.00000 0.00000 0.00001 0.00001 2.09974 A24 2.09924 -0.00000 0.00000 0.00001 0.00001 2.09926 A25 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08746 A26 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A27 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A28 2.09783 -0.00000 0.00000 0.00000 0.00000 2.09783 A29 2.09811 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A30 2.10178 -0.00000 0.00000 -0.00001 -0.00001 2.10177 A31 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A32 2.08644 0.00000 0.00000 0.00000 0.00000 2.08645 A33 2.10193 0.00000 0.00000 -0.00002 -0.00002 2.10192 A34 2.08114 -0.00000 0.00000 0.00001 0.00001 2.08114 A35 2.10010 0.00000 0.00000 0.00001 0.00001 2.10011 A36 2.06119 -0.00000 0.00000 0.00003 0.00003 2.06122 A37 2.09822 0.00001 0.00000 -0.00001 -0.00001 2.09820 A38 2.12367 -0.00000 0.00000 -0.00001 -0.00001 2.12366 A39 2.06018 0.00000 0.00000 -0.00001 -0.00001 2.06017 A40 2.14434 -0.00000 0.00000 0.00001 0.00001 2.14436 A41 2.07866 0.00000 0.00000 -0.00000 -0.00000 2.07866 A42 2.10242 -0.00000 0.00000 0.00000 0.00000 2.10242 A43 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 A44 2.11454 -0.00000 0.00000 0.00000 0.00000 2.11454 A45 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A46 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A47 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A48 2.09436 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A49 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A51 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A52 2.09663 -0.00000 0.00000 0.00000 0.00000 2.09663 A53 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A54 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10109 A55 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 A56 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07416 D1 1.44559 0.00001 0.00000 0.00084 0.00084 1.44642 D2 -0.97922 0.00002 0.00000 0.00020 0.00020 -0.97902 D3 -2.66869 0.00000 0.00000 0.00084 0.00084 -2.66784 D4 1.18969 0.00001 0.00000 0.00021 0.00021 1.18990 D5 -0.66409 0.00001 0.00000 0.00086 0.00086 -0.66324 D6 -3.08890 0.00001 0.00000 0.00022 0.00022 -3.08868 D7 -3.02569 -0.00000 0.00000 -0.00015 -0.00015 -3.02584 D8 0.13101 0.00000 0.00000 -0.00016 -0.00016 0.13084 D9 1.06764 -0.00000 0.00000 -0.00015 -0.00015 1.06750 D10 -2.05885 -0.00000 0.00000 -0.00016 -0.00016 -2.05900 D11 -0.95081 0.00001 0.00000 -0.00017 -0.00017 -0.95099 D12 2.20588 0.00001 0.00000 -0.00018 -0.00018 2.20570 D13 -2.62861 0.00001 0.00000 -0.00020 -0.00020 -2.62881 D14 0.57197 0.00001 0.00000 -0.00051 -0.00051 0.57146 D15 -0.09112 -0.00000 0.00000 0.00026 0.00026 -0.09086 D16 3.10946 0.00000 0.00000 -0.00005 -0.00005 3.10942 D17 2.80620 0.00002 0.00000 0.00046 0.00046 2.80666 D18 0.16548 0.00000 0.00000 -0.00013 -0.00013 0.16535 D19 0.03309 0.00000 0.00000 -0.00022 -0.00022 0.03287 D20 3.09811 0.00001 0.00000 0.00182 0.00182 3.09994 D21 3.01169 -0.00001 0.00000 0.00068 0.00068 3.01237 D22 -0.20648 0.00000 0.00000 0.00273 0.00273 -0.20375 D23 0.02610 -0.00000 0.00000 0.00021 0.00021 0.02631 D24 -3.08331 -0.00001 0.00000 -0.00069 -0.00069 -3.08400 D25 -0.70326 -0.00001 0.00000 -0.00628 -0.00628 -0.70954 D26 2.41831 -0.00001 0.00000 -0.00619 -0.00619 2.41212 D27 2.36133 -0.00000 0.00000 -0.00421 -0.00421 2.35712 D28 -0.80028 -0.00000 0.00000 -0.00412 -0.00412 -0.80440 D29 -0.14759 -0.00000 0.00000 0.00001 0.00001 -0.14759 D30 3.11831 0.00000 0.00000 -0.00003 -0.00003 3.11828 D31 -0.02800 0.00000 0.00000 0.00001 0.00001 -0.02799 D32 -0.00388 0.00000 0.00000 -0.00011 -0.00011 -0.00399 D33 3.13300 0.00000 0.00000 -0.00007 -0.00007 3.13293 D34 -3.10582 -0.00000 0.00000 0.00002 0.00002 -3.10580 D35 0.04172 -0.00000 0.00000 0.00004 0.00004 0.04176 D36 0.01589 -0.00000 0.00000 0.00011 0.00011 0.01600 D37 -3.11975 -0.00000 0.00000 0.00013 0.00013 -3.11963 D38 -0.00790 0.00000 0.00000 0.00005 0.00005 -0.00786 D39 3.13593 0.00000 0.00000 0.00003 0.00003 3.13596 D40 3.13846 0.00000 0.00000 0.00000 0.00000 3.13847 D41 -0.00089 -0.00000 0.00000 -0.00001 -0.00001 -0.00090 D42 0.00775 -0.00000 0.00000 0.00002 0.00002 0.00777 D43 -3.13856 -0.00000 0.00000 -0.00001 -0.00001 -3.13857 D44 -3.13609 -0.00000 0.00000 0.00003 0.00003 -3.13606 D45 0.00078 -0.00000 0.00000 0.00001 0.00001 0.00079 D46 0.00429 -0.00000 0.00000 -0.00002 -0.00002 0.00427 D47 3.13622 0.00000 0.00000 -0.00005 -0.00005 3.13617 D48 -3.13258 -0.00000 0.00000 0.00001 0.00001 -3.13257 D49 -0.00066 -0.00000 0.00000 -0.00002 -0.00002 -0.00068 D50 -0.01624 0.00000 0.00000 -0.00005 -0.00005 -0.01629 D51 3.11934 0.00000 0.00000 -0.00007 -0.00007 3.11928 D52 3.13497 0.00000 0.00000 -0.00002 -0.00002 3.13495 D53 -0.01263 0.00000 0.00000 -0.00004 -0.00004 -0.01267 D54 -3.13420 -0.00000 0.00000 0.00007 0.00007 -3.13414 D55 0.00681 -0.00000 0.00000 0.00007 0.00007 0.00687 D56 -0.00794 -0.00000 0.00000 0.00008 0.00008 -0.00787 D57 3.13307 -0.00000 0.00000 0.00008 0.00008 3.13314 D58 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D59 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D60 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00187 D61 -3.14015 0.00000 0.00000 -0.00001 -0.00001 -3.14015 D62 3.14150 -0.00000 0.00000 0.00000 0.00000 3.14150 D63 -0.00277 -0.00000 0.00000 -0.00000 -0.00000 -0.00277 D64 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00068 D65 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D66 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D67 3.14054 -0.00000 0.00000 -0.00000 -0.00000 3.14054 D68 3.14041 -0.00000 0.00000 0.00000 0.00000 3.14042 D69 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D70 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D71 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D72 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14119 D73 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00004 D74 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D75 -3.14034 0.00000 0.00000 -0.00000 -0.00000 -3.14034 D76 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D77 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13972 D80 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D81 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012863 0.001800 NO RMS Displacement 0.002534 0.001200 NO Predicted change in Energy=-1.321857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087720 0.245723 -0.153652 2 7 0 0.215352 0.475217 1.240603 3 6 0 1.992052 1.032516 2.285508 4 6 0 1.896410 0.529887 3.407354 5 7 0 -0.021099 -0.542517 3.239457 6 7 0 -0.252809 -0.278888 2.136357 7 6 0 2.329047 0.202432 4.742164 8 6 0 3.663154 -0.171517 4.963153 9 6 0 4.110328 -0.464776 6.244273 10 6 0 3.240296 -0.381786 7.327342 11 6 0 1.915252 -0.011675 7.117594 12 6 0 1.457982 0.269096 5.837075 13 1 0 0.422839 0.536551 5.673199 14 1 0 1.230407 0.050321 7.955109 15 1 0 3.591419 -0.608247 8.327012 16 1 0 5.142590 -0.757128 6.397132 17 1 0 4.340399 -0.233136 4.120582 18 1 0 2.378355 1.636035 1.497931 19 6 0 0.270734 -1.154195 -0.676101 20 6 0 0.127314 -1.417396 -2.142078 21 6 0 0.445436 -2.695578 -2.615236 22 6 0 0.332238 -2.993846 -3.964270 23 6 0 -0.102600 -2.019119 -4.860180 24 6 0 -0.423136 -0.746079 -4.401071 25 6 0 -0.308724 -0.445265 -3.048826 26 1 0 -0.564900 0.551035 -2.712060 27 1 0 -0.762474 0.012877 -5.095471 28 1 0 -0.191620 -2.252422 -5.914577 29 1 0 0.581716 -3.985789 -4.321224 30 1 0 0.780275 -3.439111 -1.903550 31 8 0 0.641827 -2.014025 0.090724 32 1 0 -1.145833 0.442966 -0.366156 33 1 0 0.479763 0.996108 -0.708360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445153 0.000000 3 C 3.300605 2.135198 0.000000 4 C 4.086353 2.742946 1.233013 0.000000 5 N 3.484099 2.255462 2.728283 2.203425 0.000000 6 N 2.355124 1.261041 2.604117 2.624632 1.157592 7 C 5.460004 4.099152 2.614912 1.440874 2.887259 8 C 6.358053 5.114976 3.378174 2.456392 4.084421 9 C 7.685171 6.410237 4.732948 3.733483 5.109174 10 C 8.211865 6.850776 5.383164 4.243052 5.231954 11 C 7.546467 6.137243 4.944218 3.749604 4.367058 12 C 6.186966 4.765939 3.671740 2.482696 3.097421 13 H 5.856401 4.437873 3.766279 2.702871 2.698994 14 H 8.217520 6.804077 5.804239 4.621214 4.914784 15 H 9.283694 7.923946 6.461412 5.326485 6.240018 16 H 8.442429 7.237827 5.480344 4.597049 6.056456 17 H 6.173056 5.080557 3.237917 2.657815 4.460355 18 H 3.277532 2.468258 1.064773 2.258700 3.679182 19 C 1.536624 2.516308 4.063959 4.706756 3.973778 20 C 2.601162 3.877147 5.392850 6.141482 5.454205 21 C 3.872326 4.997437 6.348858 6.984307 6.255458 22 C 5.019162 6.256098 7.617499 8.318904 7.617581 23 C 5.223135 6.598664 8.047416 8.879504 8.233536 24 C 4.374557 5.807557 7.328497 8.244991 7.653805 25 C 2.984685 4.418274 5.994375 6.891719 6.295609 26 H 2.620376 4.029651 5.634316 6.595886 6.075535 27 H 4.993105 6.427732 7.943924 8.923844 8.386246 28 H 6.280110 7.668262 9.099485 9.949849 9.313924 29 H 5.976830 7.139238 8.415542 9.047136 8.329670 30 H 4.170559 5.052406 6.245963 6.723422 5.956759 31 O 2.387136 2.774965 3.990188 4.364115 3.538266 32 H 1.097118 2.106072 4.150327 4.847905 3.903415 33 H 1.092161 2.034625 3.354339 4.377597 4.266555 6 7 8 9 10 6 N 0.000000 7 C 3.699712 0.000000 8 C 4.830845 1.403038 0.000000 9 C 5.995539 2.423729 1.388248 0.000000 10 C 6.257691 2.802648 2.410894 1.391719 0.000000 11 C 5.439174 2.420690 2.778907 2.405483 1.391660 12 C 4.113685 1.400725 2.412605 2.781963 2.412714 13 H 3.691976 2.147577 3.391926 3.863464 3.393758 14 H 6.013832 3.398994 3.862546 3.389134 2.149525 15 H 7.294571 3.886119 3.392849 2.151198 1.083472 16 H 6.891534 3.402308 2.141954 1.083697 2.150557 17 H 5.003678 2.149795 1.082767 2.148639 3.393469 18 H 3.316254 3.547209 4.114087 5.471827 6.228689 19 C 2.991685 5.952703 6.653973 7.944139 8.571465 20 C 4.443613 7.407040 8.033597 9.332886 10.021630 21 C 5.376391 8.128824 8.611422 9.843720 10.583938 22 C 6.703054 9.487119 9.937778 11.175174 11.949065 23 C 7.211276 10.151512 10.681405 11.978048 12.743293 24 C 6.556313 9.595464 10.233112 11.573883 12.292645 25 C 5.188153 8.250871 8.946651 10.290291 10.966515 26 H 4.928826 8.003868 8.792464 10.154089 10.776793 27 H 7.255634 10.313704 10.990729 12.351605 13.057727 28 H 8.289519 11.222575 11.726656 13.020755 13.806728 29 H 7.492523 10.136042 10.499695 11.682395 12.479823 30 H 5.232124 7.734665 8.132637 9.291014 10.030369 31 O 2.827665 5.421742 6.021945 7.231656 7.860337 32 H 2.753387 6.182846 7.204546 8.494057 8.894283 33 H 3.202295 5.810162 6.607828 7.978364 8.607650 11 12 13 14 15 11 C 0.000000 12 C 1.388401 0.000000 13 H 2.148051 1.081623 0.000000 14 H 1.083645 2.141429 2.468947 0.000000 15 H 2.151308 3.394270 4.288727 2.479193 0.000000 16 H 3.389760 3.865635 4.947093 4.287708 2.480470 17 H 3.861666 3.392184 4.283726 4.945300 4.289024 18 H 5.874523 4.641528 4.739806 6.747401 7.290039 19 C 8.046830 6.771763 6.572318 8.767531 9.611506 20 C 9.534899 8.263281 8.061252 10.262757 11.056970 21 C 10.202533 9.014217 8.896365 10.949353 11.575273 22 C 11.584774 10.391365 10.264147 12.334717 12.937888 23 C 12.311321 11.050005 10.851710 13.049564 13.767293 24 C 11.776547 10.458911 10.190766 12.491743 13.346900 25 C 10.415861 9.087948 8.807546 11.122100 12.026943 26 H 10.153319 8.789724 8.443246 10.828773 11.852427 27 H 12.503191 11.158703 10.846357 13.201917 14.124632 28 H 13.390196 12.131800 11.934507 14.131276 14.826920 29 H 12.182712 11.048210 10.971111 12.939062 13.432944 30 H 9.716817 8.609725 8.563922 10.467660 10.980925 31 O 7.416733 6.236931 6.141451 8.152086 8.860742 32 H 8.098362 6.729797 6.240457 8.662802 9.955791 33 H 8.020088 6.657941 6.398338 8.747209 9.689907 16 17 18 19 20 16 H 0.000000 17 H 2.469971 0.000000 18 H 6.113132 3.771168 0.000000 19 C 8.597864 6.357569 4.117507 0.000000 20 C 9.925072 7.640253 5.257403 1.496306 0.000000 21 C 10.346189 8.161226 6.278311 2.483270 1.399582 22 C 11.640492 9.436722 7.447015 3.768309 2.418176 23 C 12.483257 10.177626 7.742149 4.288822 2.793387 24 C 12.148194 9.776142 6.951334 3.810960 2.420064 25 C 10.910555 8.547500 5.676725 2.543262 1.399057 26 H 10.828856 8.447596 5.250143 2.784102 2.163045 27 H 12.943826 10.537338 7.481471 4.686194 3.399991 28 H 13.500662 11.194692 8.756149 5.372291 3.876949 29 H 12.087555 9.973675 8.288268 4.626182 3.398794 30 H 9.753161 7.696943 6.315144 2.643313 2.137893 31 O 7.849041 5.752457 4.280035 1.210387 2.367719 32 H 9.312710 7.119458 4.161507 2.157233 2.869800 33 H 8.677777 6.303510 2.980249 2.160680 2.829270 21 22 23 24 25 21 C 0.000000 22 C 1.386243 0.000000 23 C 2.407844 1.393497 0.000000 24 C 2.782834 2.411191 1.390739 0.000000 25 C 2.412605 2.782829 2.408424 1.390016 0.000000 26 H 3.401566 3.865110 3.381396 2.134330 1.082429 27 H 3.866050 3.393877 2.149373 1.083216 2.145819 28 H 3.389377 2.151240 1.083562 2.147875 3.389993 29 H 2.143271 1.083331 2.150942 3.392907 3.866159 30 H 1.082339 2.155357 3.396691 3.865001 3.385364 31 O 2.797374 4.183165 5.006560 4.787280 3.636114 32 H 4.176237 5.190645 5.229383 4.268098 2.947274 33 H 4.155226 5.151936 5.164141 4.181693 2.859554 26 27 28 29 30 26 H 0.000000 27 H 2.451387 0.000000 28 H 4.272567 2.475558 0.000000 29 H 4.948425 4.289013 2.478181 0.000000 30 H 4.287710 4.948198 4.294316 2.486651 0.000000 31 O 3.986392 5.742561 6.067545 4.832882 2.455029 32 H 2.419179 4.764280 6.241844 6.183919 4.598260 33 H 2.303090 4.664401 6.173200 6.154874 4.603255 31 32 33 31 O 0.000000 32 H 3.072665 0.000000 33 H 3.118606 1.750895 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554468 -1.316865 -0.254611 2 7 0 0.112174 -1.375025 -0.184799 3 6 0 -1.450364 -0.640818 -1.441176 4 6 0 -2.407630 -0.419602 -0.696175 5 7 0 -1.555772 -0.937117 1.268920 6 7 0 -0.489006 -1.209351 0.911266 7 6 0 -3.738293 0.019917 -0.361096 8 6 0 -4.248296 1.187191 -0.949215 9 6 0 -5.537483 1.615549 -0.663315 10 6 0 -6.343381 0.884884 0.204751 11 6 0 -5.845876 -0.274203 0.792735 12 6 0 -4.552504 -0.700415 0.522201 13 1 0 -4.160315 -1.590140 0.995997 14 1 0 -6.465443 -0.845865 1.473636 15 1 0 -7.350322 1.218906 0.424775 16 1 0 -5.914402 2.522190 -1.121937 17 1 0 -3.621936 1.753747 -1.626764 18 1 0 -0.905292 -0.760489 -2.347993 19 6 0 2.180184 -0.017267 0.275234 20 6 0 3.652815 0.179463 0.097501 21 6 0 4.222937 1.359522 0.588675 22 6 0 5.582099 1.594153 0.449768 23 6 0 6.391945 0.651505 -0.180626 24 6 0 5.836643 -0.525474 -0.671050 25 6 0 4.473692 -0.761353 -0.533677 26 1 0 4.061933 -1.684519 -0.920808 27 1 0 6.464399 -1.260195 -1.160403 28 1 0 7.454435 0.834647 -0.288707 29 1 0 6.014122 2.510998 0.832333 30 1 0 3.577494 2.078737 1.076108 31 8 0 1.491460 0.807392 0.832578 32 1 0 2.010397 -2.167790 0.266659 33 1 0 1.805739 -1.436038 -1.310771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2335114 0.1120182 0.1089710 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.6589346809 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.71D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000269 0.000003 0.000022 Ang= 0.03 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) = -857.082971627 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0041 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 -0.000015091 -0.000022872 -0.000081023 2 7 -0.000013430 0.000042130 0.000059836 3 6 -0.000003874 -0.000013157 0.000015107 4 6 0.000025808 -0.000007183 0.000001776 5 7 -0.000007828 -0.000003294 0.000025499 6 7 0.000034356 -0.000010484 -0.000022673 7 6 -0.000003625 0.000010155 0.000006617 8 6 -0.000001966 -0.000002419 -0.000000988 9 6 -0.000000097 -0.000000356 0.000000228 10 6 -0.000000000 0.000000157 -0.000000049 11 6 -0.000000426 -0.000001971 0.000000281 12 6 0.000001030 0.000001348 0.000000711 13 1 0.000000880 0.000001997 0.000000188 14 1 -0.000000124 -0.000000307 0.000000118 15 1 -0.000000018 0.000000054 0.000000072 16 1 0.000000048 0.000000283 0.000000067 17 1 0.000000603 0.000001272 0.000000766 18 1 -0.000000897 0.000009764 0.000009731 19 6 -0.000004117 -0.000006256 0.000005191 20 6 0.000001709 0.000001248 -0.000001810 21 6 0.000002187 0.000001927 0.000001647 22 6 0.000000123 0.000000456 -0.000001320 23 6 0.000000586 -0.000000717 -0.000000056 24 6 0.000000495 -0.000000268 0.000000468 25 6 -0.000002696 0.000000117 0.000001428 26 1 -0.000000112 0.000000611 0.000001777 27 1 -0.000000024 0.000000011 0.000000053 28 1 0.000000092 -0.000000054 0.000000030 29 1 -0.000000008 -0.000000027 0.000000077 30 1 -0.000000140 -0.000000639 -0.000000302 31 8 -0.000007945 -0.000002384 -0.000005074 32 1 -0.000006800 0.000004731 -0.000007475 33 1 0.000001301 -0.000003869 -0.000010899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081023 RMS 0.000013244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104625 RMS 0.000010140 Search for a saddle point. Step number 36 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07418 0.00122 0.00192 0.00304 0.00336 Eigenvalues --- 0.00386 0.00563 0.00942 0.01455 0.01566 Eigenvalues --- 0.01605 0.01689 0.01700 0.01752 0.01780 Eigenvalues --- 0.02159 0.02170 0.02278 0.02331 0.02344 Eigenvalues --- 0.02451 0.02500 0.02624 0.02697 0.02795 Eigenvalues --- 0.02815 0.02828 0.02846 0.03143 0.03414 Eigenvalues --- 0.04611 0.05260 0.05412 0.09991 0.10746 Eigenvalues --- 0.10930 0.10971 0.11181 0.11396 0.11533 Eigenvalues --- 0.11872 0.12128 0.12390 0.12433 0.12740 Eigenvalues --- 0.12796 0.14365 0.17549 0.18147 0.18612 Eigenvalues --- 0.19182 0.19298 0.19411 0.19596 0.19669 Eigenvalues --- 0.20272 0.21179 0.23363 0.23977 0.26780 Eigenvalues --- 0.28450 0.29629 0.31625 0.31930 0.32067 Eigenvalues --- 0.33302 0.34269 0.35336 0.35488 0.35567 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36246 Eigenvalues --- 0.36437 0.36930 0.38134 0.40925 0.41215 Eigenvalues --- 0.41715 0.41858 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47174 0.50449 0.50464 0.69280 Eigenvalues --- 0.79986 0.82124 0.83454 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A12 1 -0.74005 -0.53801 -0.23683 0.12157 -0.11987 A9 R6 A14 A16 A7 1 0.10991 0.10942 -0.10936 0.08163 -0.06885 RFO step: Lambda0=1.126475209D-08 Lambda=-1.12427239D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100098 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73094 0.00010 0.00000 0.00011 0.00011 2.73105 R2 2.90380 0.00000 0.00000 -0.00002 -0.00002 2.90378 R3 2.07325 0.00001 0.00000 0.00001 0.00001 2.07326 R4 2.06388 0.00000 0.00000 0.00001 0.00001 2.06389 R5 4.03494 0.00003 0.00000 -0.00017 -0.00017 4.03477 R6 2.38302 0.00000 0.00000 0.00003 0.00003 2.38305 R7 2.33006 0.00000 0.00000 -0.00000 -0.00000 2.33005 R8 2.01213 -0.00000 0.00000 0.00000 0.00000 2.01213 R9 4.16387 0.00000 0.00000 -0.00036 -0.00036 4.16351 R10 2.72286 0.00000 0.00000 -0.00001 -0.00001 2.72285 R11 2.18753 0.00003 0.00000 0.00004 0.00004 2.18758 R12 2.65136 -0.00000 0.00000 -0.00002 -0.00002 2.65134 R13 2.64699 0.00000 0.00000 0.00000 0.00000 2.64699 R14 2.62341 0.00000 0.00000 0.00001 0.00001 2.62342 R15 2.04613 -0.00000 0.00000 0.00000 0.00000 2.04613 R16 2.62997 -0.00000 0.00000 -0.00001 -0.00001 2.62996 R17 2.04789 0.00000 0.00000 -0.00000 -0.00000 2.04789 R18 2.62986 -0.00000 0.00000 0.00001 0.00001 2.62986 R19 2.04747 0.00000 0.00000 -0.00000 -0.00000 2.04746 R20 2.62370 0.00000 0.00000 -0.00001 -0.00001 2.62369 R21 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R22 2.04397 -0.00000 0.00000 0.00001 0.00001 2.04398 R23 2.82761 -0.00000 0.00000 0.00000 0.00000 2.82761 R24 2.28730 -0.00000 0.00000 -0.00000 -0.00000 2.28730 R25 2.64483 -0.00000 0.00000 -0.00000 -0.00000 2.64482 R26 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R27 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R28 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R29 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63333 R30 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R31 2.62812 0.00000 0.00000 0.00000 0.00000 2.62812 R32 2.04764 -0.00000 0.00000 -0.00000 -0.00000 2.04764 R33 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R34 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04549 A1 2.00841 0.00001 0.00000 0.00006 0.00006 2.00846 A2 1.93969 0.00000 0.00000 -0.00003 -0.00003 1.93966 A3 1.84620 0.00000 0.00000 -0.00001 -0.00001 1.84619 A4 1.89960 -0.00001 0.00000 0.00001 0.00001 1.89961 A5 1.90927 -0.00000 0.00000 -0.00004 -0.00004 1.90923 A6 1.85378 -0.00000 0.00000 0.00001 0.00001 1.85379 A7 2.32965 0.00004 0.00000 0.00031 0.00031 2.32995 A8 2.10888 -0.00001 0.00000 -0.00001 -0.00001 2.10887 A9 1.68845 -0.00003 0.00000 -0.00002 -0.00002 1.68844 A10 1.84867 0.00002 0.00000 0.00003 0.00003 1.84869 A11 1.65877 -0.00000 0.00000 0.00013 0.00013 1.65890 A12 2.77117 -0.00002 0.00000 -0.00013 -0.00013 2.77104 A13 1.76866 -0.00001 0.00000 0.00001 0.00001 1.76867 A14 2.71946 0.00001 0.00000 0.00014 0.00014 2.71960 A15 1.79392 0.00001 0.00000 -0.00012 -0.00012 1.79381 A16 1.70718 -0.00000 0.00000 0.00008 0.00008 1.70726 A17 2.40204 0.00002 0.00000 -0.00008 -0.00008 2.40195 A18 2.08517 -0.00000 0.00000 0.00007 0.00007 2.08525 A19 2.12539 0.00000 0.00000 -0.00009 -0.00009 2.12530 A20 2.07245 -0.00000 0.00000 0.00002 0.00002 2.07247 A21 2.10359 0.00000 0.00000 -0.00001 -0.00001 2.10358 A22 2.07985 0.00000 0.00000 0.00002 0.00002 2.07986 A23 2.09974 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A24 2.09926 0.00000 0.00000 0.00001 0.00001 2.09926 A25 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A26 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A27 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A28 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A29 2.09810 0.00000 0.00000 -0.00000 -0.00000 2.09810 A30 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A31 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A32 2.08645 0.00000 0.00000 0.00000 0.00000 2.08645 A33 2.10192 0.00000 0.00000 -0.00001 -0.00001 2.10191 A34 2.08114 -0.00000 0.00000 0.00000 0.00000 2.08115 A35 2.10011 -0.00000 0.00000 0.00000 0.00000 2.10011 A36 2.06122 -0.00001 0.00000 -0.00003 -0.00003 2.06119 A37 2.09820 0.00001 0.00000 0.00004 0.00004 2.09824 A38 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A39 2.06017 0.00000 0.00000 -0.00000 -0.00000 2.06017 A40 2.14436 -0.00001 0.00000 0.00000 0.00000 2.14436 A41 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 A42 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A43 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 A44 2.11454 -0.00000 0.00000 -0.00000 -0.00000 2.11454 A45 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A46 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A47 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A48 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A49 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A51 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A52 2.09663 0.00000 0.00000 -0.00000 -0.00000 2.09663 A53 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A54 2.10109 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A55 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A56 2.07416 0.00000 0.00000 0.00000 0.00000 2.07417 D1 1.44642 0.00001 0.00000 0.00151 0.00151 1.44794 D2 -0.97902 0.00001 0.00000 0.00097 0.00097 -0.97805 D3 -2.66784 0.00000 0.00000 0.00155 0.00155 -2.66630 D4 1.18990 0.00001 0.00000 0.00100 0.00100 1.19090 D5 -0.66324 0.00000 0.00000 0.00154 0.00154 -0.66170 D6 -3.08868 0.00001 0.00000 0.00099 0.00099 -3.08769 D7 -3.02584 0.00000 0.00000 -0.00005 -0.00005 -3.02589 D8 0.13084 0.00000 0.00000 -0.00007 -0.00007 0.13077 D9 1.06750 -0.00000 0.00000 -0.00006 -0.00006 1.06744 D10 -2.05900 -0.00000 0.00000 -0.00008 -0.00008 -2.05908 D11 -0.95099 0.00001 0.00000 -0.00005 -0.00005 -0.95104 D12 2.20570 0.00001 0.00000 -0.00007 -0.00007 2.20563 D13 -2.62881 0.00001 0.00000 -0.00026 -0.00026 -2.62908 D14 0.57146 0.00001 0.00000 -0.00040 -0.00040 0.57106 D15 -0.09086 -0.00000 0.00000 0.00017 0.00017 -0.09069 D16 3.10942 0.00000 0.00000 0.00003 0.00003 3.10944 D17 2.80666 0.00002 0.00000 0.00039 0.00039 2.80704 D18 0.16535 0.00000 0.00000 -0.00012 -0.00012 0.16523 D19 0.03287 0.00000 0.00000 -0.00013 -0.00013 0.03274 D20 3.09994 0.00000 0.00000 0.00096 0.00096 3.10090 D21 3.01237 -0.00000 0.00000 0.00031 0.00031 3.01268 D22 -0.20375 -0.00000 0.00000 0.00140 0.00140 -0.20234 D23 0.02631 -0.00000 0.00000 0.00012 0.00012 0.02643 D24 -3.08400 -0.00000 0.00000 -0.00035 -0.00035 -3.08435 D25 -0.70954 -0.00000 0.00000 -0.00264 -0.00264 -0.71219 D26 2.41212 -0.00000 0.00000 -0.00260 -0.00260 2.40952 D27 2.35712 -0.00000 0.00000 -0.00154 -0.00154 2.35558 D28 -0.80440 -0.00000 0.00000 -0.00150 -0.00150 -0.80590 D29 -0.14759 -0.00000 0.00000 0.00004 0.00004 -0.14755 D30 3.11828 0.00000 0.00000 0.00001 0.00001 3.11829 D31 -0.02799 0.00000 0.00000 0.00003 0.00003 -0.02796 D32 -0.00399 0.00000 0.00000 -0.00003 -0.00003 -0.00402 D33 3.13293 0.00000 0.00000 -0.00001 -0.00001 3.13292 D34 -3.10580 -0.00000 0.00000 -0.00002 -0.00002 -3.10582 D35 0.04176 -0.00000 0.00000 -0.00002 -0.00002 0.04174 D36 0.01600 -0.00000 0.00000 0.00003 0.00003 0.01603 D37 -3.11963 -0.00000 0.00000 0.00002 0.00002 -3.11960 D38 -0.00786 0.00000 0.00000 0.00002 0.00002 -0.00784 D39 3.13596 0.00000 0.00000 0.00002 0.00002 3.13597 D40 3.13847 -0.00000 0.00000 -0.00001 -0.00001 3.13846 D41 -0.00090 -0.00000 0.00000 -0.00001 -0.00001 -0.00091 D42 0.00777 -0.00000 0.00000 0.00000 0.00000 0.00777 D43 -3.13857 -0.00000 0.00000 -0.00001 -0.00001 -3.13858 D44 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13605 D45 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D46 0.00427 -0.00000 0.00000 -0.00000 -0.00000 0.00426 D47 3.13617 0.00000 0.00000 -0.00001 -0.00001 3.13616 D48 -3.13257 -0.00000 0.00000 0.00000 0.00000 -3.13257 D49 -0.00068 0.00000 0.00000 -0.00001 -0.00001 -0.00068 D50 -0.01629 0.00000 0.00000 -0.00001 -0.00001 -0.01629 D51 3.11928 0.00000 0.00000 -0.00001 -0.00001 3.11927 D52 3.13495 0.00000 0.00000 -0.00000 -0.00000 3.13495 D53 -0.01267 0.00000 0.00000 -0.00000 -0.00000 -0.01267 D54 -3.13414 -0.00000 0.00000 -0.00010 -0.00010 -3.13424 D55 0.00687 -0.00000 0.00000 -0.00008 -0.00008 0.00679 D56 -0.00787 -0.00000 0.00000 -0.00008 -0.00008 -0.00795 D57 3.13314 -0.00000 0.00000 -0.00007 -0.00007 3.13308 D58 -3.14028 0.00000 0.00000 0.00002 0.00002 -3.14026 D59 0.00088 0.00000 0.00000 0.00002 0.00002 0.00090 D60 0.00187 0.00000 0.00000 0.00000 0.00000 0.00188 D61 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D62 3.14150 -0.00000 0.00000 -0.00002 -0.00002 3.14148 D63 -0.00277 -0.00000 0.00000 -0.00002 -0.00002 -0.00279 D64 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D65 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D66 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D67 3.14054 0.00000 0.00000 -0.00000 -0.00000 3.14054 D68 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D69 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D70 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D71 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D72 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D73 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D74 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D75 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D76 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D77 0.00081 -0.00000 0.00000 0.00000 0.00000 0.00082 D78 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D80 3.14061 0.00000 0.00000 -0.00000 -0.00000 3.14060 D81 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003937 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-5.058031D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087295 0.244840 -0.153617 2 7 0 0.215901 0.473950 1.240732 3 6 0 1.991791 1.032889 2.285955 4 6 0 1.896691 0.529695 3.407592 5 7 0 -0.019503 -0.544600 3.239293 6 7 0 -0.251524 -0.280921 2.136245 7 6 0 2.329236 0.202596 4.742514 8 6 0 3.663159 -0.171849 4.963703 9 6 0 4.110145 -0.464772 6.244971 10 6 0 3.240102 -0.380965 7.327964 11 6 0 1.915223 -0.010374 7.118002 12 6 0 1.458136 0.270070 5.837349 13 1 0 0.423110 0.537895 5.673307 14 1 0 1.230363 0.052249 7.955458 15 1 0 3.591079 -0.607170 8.327743 16 1 0 5.142274 -0.757504 6.397998 17 1 0 4.340424 -0.234101 4.121195 18 1 0 2.377619 1.637103 1.498678 19 6 0 0.270843 -1.154988 -0.676497 20 6 0 0.127194 -1.417703 -2.142539 21 6 0 0.445137 -2.695760 -2.616151 22 6 0 0.331744 -2.993579 -3.965268 23 6 0 -0.103115 -2.018520 -4.860807 24 6 0 -0.423477 -0.745600 -4.401243 25 6 0 -0.308868 -0.445236 -3.048916 26 1 0 -0.564911 0.550978 -2.711791 27 1 0 -0.762833 0.013613 -5.095354 28 1 0 -0.192288 -2.251472 -5.915268 29 1 0 0.581086 -3.985428 -4.322576 30 1 0 0.779996 -3.439558 -1.904750 31 8 0 0.641888 -2.015121 0.090007 32 1 0 -1.145385 0.442369 -0.365998 33 1 0 0.480324 0.995245 -0.708170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445209 0.000000 3 C 3.300777 2.135108 0.000000 4 C 4.086508 2.742890 1.233012 0.000000 5 N 3.484200 2.255461 2.728118 2.203233 0.000000 6 N 2.355178 1.261055 2.604030 2.624547 1.157615 7 C 5.460174 4.099060 2.614945 1.440870 2.886962 8 C 6.358184 5.114798 3.378639 2.456432 4.083447 9 C 7.685309 6.410050 4.733310 3.733505 5.108275 10 C 8.212019 6.850625 5.383226 4.243038 5.231542 11 C 7.546632 6.137146 4.943980 3.749555 4.367259 12 C 6.187137 4.765878 3.671387 2.482631 3.097903 13 H 5.856572 4.437876 3.765625 2.702771 2.700394 14 H 8.217688 6.804006 5.803851 4.621150 4.915344 15 H 9.283847 7.923784 6.461479 5.326471 6.239595 16 H 8.442556 7.237612 5.480871 4.597088 6.055303 17 H 6.173175 5.080363 3.238741 2.657902 4.459050 18 H 3.277846 2.468296 1.064773 2.258671 3.679098 19 C 1.536615 2.516392 4.065044 4.707581 3.973699 20 C 2.601128 3.877209 5.393856 6.142266 5.454167 21 C 3.872298 4.997516 6.350244 6.985417 6.255366 22 C 5.019127 6.256167 7.618792 8.319951 7.617517 23 C 5.223092 6.598709 8.048349 8.880261 8.233531 24 C 4.374507 5.807581 7.329062 8.245451 7.653847 25 C 2.984636 4.418299 5.994892 6.892131 6.295647 26 H 2.620323 4.029646 5.634397 6.595967 6.075620 27 H 4.993053 6.427738 7.944217 8.924096 8.386326 28 H 6.280065 7.668304 9.100400 9.950600 9.313928 29 H 5.976799 7.139315 8.417023 9.048351 8.329577 30 H 4.170546 5.052505 6.247658 6.724801 5.956606 31 O 2.387150 2.775087 3.991840 4.365431 3.538060 32 H 1.097123 2.106105 4.150113 4.847869 3.903824 33 H 1.092166 2.034672 3.354212 4.377480 4.266546 6 7 8 9 10 6 N 0.000000 7 C 3.699560 0.000000 8 C 4.830234 1.403028 0.000000 9 C 5.994963 2.423715 1.388253 0.000000 10 C 6.257428 2.802637 2.410900 1.391716 0.000000 11 C 5.439291 2.420683 2.778913 2.405483 1.391663 12 C 4.113963 1.400725 2.412608 2.781960 2.412713 13 H 3.692749 2.147584 3.391930 3.863466 3.393764 14 H 6.014169 3.398990 3.862553 3.389134 2.149529 15 H 7.294291 3.886108 3.392854 2.151196 1.083472 16 H 6.890771 3.402294 2.141956 1.083697 2.150553 17 H 5.002819 2.149795 1.082767 2.148642 3.393472 18 H 3.316278 3.547199 4.114769 5.472369 6.228728 19 C 2.991384 5.953628 6.654790 7.945021 8.572456 20 C 4.443388 7.407990 8.034543 9.333933 10.022747 21 C 5.376063 8.130206 8.612781 9.845257 10.585629 22 C 6.702774 9.488465 9.939166 11.176769 11.950791 23 C 7.211103 10.152510 10.682510 11.979315 12.744600 24 C 6.556237 9.596082 10.233865 11.574733 12.293456 25 C 5.188080 8.251403 8.947279 10.290986 10.967176 26 H 4.928866 8.004006 8.792740 10.154382 10.776981 27 H 7.255633 10.314080 10.991289 12.352236 13.058254 28 H 8.289357 11.223584 11.727801 13.022083 13.808088 29 H 7.492195 10.137624 10.501312 11.684277 12.481891 30 H 5.231698 7.736378 8.134261 9.292857 10.032453 31 O 2.827141 5.423212 6.023176 7.232978 7.861883 32 H 2.753790 6.182829 7.204518 8.494022 8.894236 33 H 3.202327 5.810054 6.607776 7.978310 8.607542 11 12 13 14 15 11 C 0.000000 12 C 1.388398 0.000000 13 H 2.148055 1.081627 0.000000 14 H 1.083645 2.141427 2.468951 0.000000 15 H 2.151310 3.394268 4.288733 2.479196 0.000000 16 H 3.389760 3.865632 4.947094 4.287707 2.480468 17 H 3.861672 3.392191 4.283734 4.945306 4.289026 18 H 5.874078 4.640936 4.738764 6.746700 7.290087 19 C 8.047878 6.772787 6.573359 8.768622 9.612513 20 C 9.535997 8.264296 8.062219 10.263882 11.058131 21 C 10.204224 9.015763 8.897872 10.951121 11.577045 22 C 11.586449 10.392856 10.265563 12.336462 12.939719 23 C 12.312522 11.051049 10.852637 13.050781 13.768689 24 C 11.777227 10.459484 10.191203 12.492389 13.347767 25 C 10.416424 9.088435 8.807923 11.122632 12.027641 26 H 10.153374 8.789734 8.443117 10.828755 11.852631 27 H 12.503544 11.158963 10.846446 13.202197 14.125206 28 H 13.391424 12.132851 11.935424 14.132519 14.828383 29 H 12.184736 11.050002 10.972834 12.941194 13.435150 30 H 9.718956 8.611696 8.565888 10.469921 10.983101 31 O 7.418430 6.238614 6.143207 8.153873 8.862299 32 H 8.098305 6.729749 6.240393 8.662736 9.955740 33 H 8.019924 6.657763 6.398101 8.747014 9.689801 16 17 18 19 20 16 H 0.000000 17 H 2.469969 0.000000 18 H 6.113984 3.772479 0.000000 19 C 8.598681 6.358252 4.118939 0.000000 20 C 9.926111 7.641112 5.258775 1.496307 0.000000 21 C 10.347697 8.162405 6.280128 2.483267 1.399581 22 C 11.642101 9.437962 7.448727 3.768308 2.418174 23 C 12.484589 10.178681 7.743427 4.288820 2.793385 24 C 12.149129 9.776928 6.952156 3.810959 2.420062 25 C 10.911308 8.548156 5.677495 2.543262 1.399057 26 H 10.829236 8.447979 5.250352 2.784102 2.163045 27 H 12.944576 10.537996 7.481939 4.686193 3.399989 28 H 13.502075 11.195796 8.757399 5.372289 3.876948 29 H 12.089443 9.975086 8.290198 4.626179 3.398793 30 H 9.754922 7.698286 6.317294 2.643313 2.137894 31 O 7.850213 5.753406 4.282039 1.210385 2.367716 32 H 9.312679 7.119453 4.161245 2.157234 2.869742 33 H 8.677761 6.303525 2.980250 2.160644 2.829210 21 22 23 24 25 21 C 0.000000 22 C 1.386243 0.000000 23 C 2.407844 1.393496 0.000000 24 C 2.782834 2.411191 1.390740 0.000000 25 C 2.412606 2.782829 2.408424 1.390015 0.000000 26 H 3.401566 3.865111 3.381397 2.134330 1.082429 27 H 3.866050 3.393876 2.149374 1.083216 2.145818 28 H 3.389377 2.151240 1.083562 2.147876 3.389993 29 H 2.143271 1.083331 2.150942 3.392908 3.866160 30 H 1.082339 2.155357 3.396690 3.865001 3.385366 31 O 2.797369 4.183160 5.006555 4.787276 3.636112 32 H 4.176218 5.190606 5.229302 4.267976 2.947142 33 H 4.155135 5.151842 5.164065 4.181648 2.859527 26 27 28 29 30 26 H 0.000000 27 H 2.451388 0.000000 28 H 4.272568 2.475558 0.000000 29 H 4.948426 4.289013 2.478181 0.000000 30 H 4.287711 4.948198 4.294315 2.486649 0.000000 31 O 3.986389 5.742557 6.067540 4.832876 2.455025 32 H 2.418985 4.764135 6.241760 6.183898 4.598283 33 H 2.303125 4.664378 6.173122 6.154769 4.603160 31 32 33 31 O 0.000000 32 H 3.072709 0.000000 33 H 3.118572 1.750909 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554384 -1.316324 -0.253677 2 7 0 0.112030 -1.374061 -0.183599 3 6 0 -1.450872 -0.642274 -1.440783 4 6 0 -2.407973 -0.419841 -0.695935 5 7 0 -1.555746 -0.934004 1.269664 6 7 0 -0.488967 -1.206705 0.912327 7 6 0 -3.738759 0.019555 -0.361203 8 6 0 -4.248813 1.186741 -0.949428 9 6 0 -5.538129 1.614895 -0.663780 10 6 0 -6.344078 0.884119 0.204142 11 6 0 -5.846500 -0.274880 0.792244 12 6 0 -4.553012 -0.700890 0.521963 13 1 0 -4.160763 -1.590544 0.995856 14 1 0 -6.466103 -0.846624 1.473044 15 1 0 -7.351113 1.217985 0.423969 16 1 0 -5.915105 2.521468 -1.122489 17 1 0 -3.622421 1.753387 -1.626870 18 1 0 -0.906092 -0.763300 -2.347596 19 6 0 2.180618 -0.016701 0.275470 20 6 0 3.653293 0.179400 0.097408 21 6 0 4.223907 1.359534 0.587827 22 6 0 5.583129 1.593609 0.448567 23 6 0 6.392542 0.650322 -0.181427 24 6 0 5.836747 -0.526738 -0.671099 25 6 0 4.473736 -0.762061 -0.533373 26 1 0 4.061589 -1.685301 -0.919917 27 1 0 6.464166 -1.261955 -1.160136 28 1 0 7.455078 0.833031 -0.289783 29 1 0 6.015535 2.510518 0.830546 30 1 0 3.578797 2.079251 1.074959 31 8 0 1.492288 0.808484 0.832519 32 1 0 2.010141 -2.167175 0.267875 33 1 0 1.805441 -1.436007 -1.309837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342302 0.1119943 0.1089533 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.6348929794 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.71D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000350 -0.000010 0.000010 Ang= 0.04 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) = -857.082971704 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0041 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 -0.000007482 -0.000014508 -0.000051536 2 7 -0.000012021 0.000024898 0.000043693 3 6 0.000008405 -0.000021360 0.000001302 4 6 0.000010075 0.000012777 0.000015396 5 7 -0.000009498 0.000003228 -0.000006172 6 7 0.000022617 -0.000010666 -0.000000535 7 6 0.000002051 0.000001061 0.000001493 8 6 -0.000000720 0.000000012 -0.000000936 9 6 -0.000000212 -0.000000405 0.000000482 10 6 0.000000083 0.000000167 -0.000000083 11 6 -0.000000357 -0.000001604 0.000000274 12 6 0.000000259 -0.000001145 0.000000368 13 1 0.000000810 0.000001668 0.000000233 14 1 -0.000000110 -0.000000198 0.000000092 15 1 -0.000000030 0.000000043 0.000000078 16 1 0.000000023 0.000000209 0.000000053 17 1 0.000000172 0.000001035 0.000000266 18 1 -0.000001233 0.000010160 0.000008097 19 6 -0.000001906 -0.000005012 0.000003846 20 6 0.000001427 0.000000987 -0.000001561 21 6 0.000001779 0.000001523 0.000001127 22 6 0.000000160 0.000000245 -0.000000908 23 6 0.000000403 -0.000000327 -0.000000065 24 6 0.000000301 -0.000000318 0.000000253 25 6 -0.000002204 -0.000000185 0.000001216 26 1 -0.000000134 0.000000336 0.000001181 27 1 -0.000000014 0.000000007 0.000000003 28 1 0.000000104 -0.000000044 -0.000000036 29 1 0.000000055 -0.000000044 0.000000014 30 1 -0.000000118 -0.000000515 -0.000000239 31 8 -0.000006186 -0.000001490 -0.000004248 32 1 -0.000005403 0.000002913 -0.000006924 33 1 -0.000001096 -0.000003450 -0.000006227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051536 RMS 0.000008899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069195 RMS 0.000006668 Search for a saddle point. Step number 37 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07388 0.00150 0.00174 0.00312 0.00333 Eigenvalues --- 0.00401 0.00547 0.00850 0.01455 0.01549 Eigenvalues --- 0.01588 0.01689 0.01700 0.01752 0.01780 Eigenvalues --- 0.02153 0.02170 0.02275 0.02322 0.02344 Eigenvalues --- 0.02450 0.02500 0.02624 0.02697 0.02795 Eigenvalues --- 0.02815 0.02828 0.02846 0.03129 0.03414 Eigenvalues --- 0.04612 0.05260 0.05412 0.09966 0.10747 Eigenvalues --- 0.10929 0.10971 0.11082 0.11396 0.11532 Eigenvalues --- 0.11872 0.12128 0.12390 0.12433 0.12740 Eigenvalues --- 0.12796 0.14339 0.17547 0.18091 0.18608 Eigenvalues --- 0.19181 0.19298 0.19411 0.19596 0.19669 Eigenvalues --- 0.20272 0.21178 0.23363 0.23972 0.26779 Eigenvalues --- 0.28450 0.29629 0.31625 0.31927 0.32067 Eigenvalues --- 0.33302 0.34266 0.35335 0.35488 0.35567 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36246 Eigenvalues --- 0.36437 0.36929 0.38134 0.40925 0.41215 Eigenvalues --- 0.41715 0.41857 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47170 0.50449 0.50464 0.69285 Eigenvalues --- 0.79808 0.82088 0.83377 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A12 1 -0.74231 -0.53278 -0.23624 0.12252 -0.12074 A9 A14 R6 A16 A7 1 0.11075 -0.10972 0.10934 0.08024 -0.07290 RFO step: Lambda0=7.302811918D-09 Lambda=-5.11003155D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086250 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73105 0.00007 0.00000 0.00009 0.00009 2.73114 R2 2.90378 0.00000 0.00000 -0.00001 -0.00001 2.90377 R3 2.07326 0.00001 0.00000 0.00001 0.00001 2.07327 R4 2.06389 0.00000 0.00000 0.00000 0.00000 2.06390 R5 4.03477 0.00002 0.00000 -0.00009 -0.00009 4.03468 R6 2.38305 -0.00000 0.00000 0.00001 0.00001 2.38306 R7 2.33005 0.00000 0.00000 0.00002 0.00002 2.33007 R8 2.01213 -0.00000 0.00000 0.00000 0.00000 2.01213 R9 4.16351 0.00000 0.00000 -0.00034 -0.00034 4.16316 R10 2.72285 0.00000 0.00000 0.00001 0.00001 2.72286 R11 2.18758 -0.00000 0.00000 0.00001 0.00001 2.18758 R12 2.65134 -0.00000 0.00000 -0.00000 -0.00000 2.65133 R13 2.64699 0.00000 0.00000 -0.00000 -0.00000 2.64699 R14 2.62342 0.00000 0.00000 0.00000 0.00000 2.62342 R15 2.04613 -0.00000 0.00000 -0.00000 -0.00000 2.04613 R16 2.62996 -0.00000 0.00000 -0.00000 -0.00000 2.62996 R17 2.04789 0.00000 0.00000 -0.00000 -0.00000 2.04789 R18 2.62986 -0.00000 0.00000 0.00000 0.00000 2.62986 R19 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R20 2.62369 0.00000 0.00000 0.00000 0.00000 2.62369 R21 2.04779 0.00000 0.00000 0.00000 0.00000 2.04779 R22 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 R23 2.82761 -0.00000 0.00000 0.00000 0.00000 2.82761 R24 2.28730 -0.00000 0.00000 -0.00001 -0.00001 2.28729 R25 2.64482 -0.00000 0.00000 -0.00000 -0.00000 2.64482 R26 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R27 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R28 2.04532 0.00000 0.00000 -0.00000 -0.00000 2.04532 R29 2.63333 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R30 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R31 2.62812 0.00000 0.00000 0.00000 0.00000 2.62812 R32 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R33 2.62675 0.00000 0.00000 -0.00000 -0.00000 2.62675 R34 2.04698 0.00000 0.00000 0.00000 0.00000 2.04698 R35 2.04549 0.00000 0.00000 -0.00000 -0.00000 2.04549 A1 2.00846 0.00001 0.00000 0.00006 0.00006 2.00852 A2 1.93966 0.00000 0.00000 -0.00001 -0.00001 1.93965 A3 1.84619 0.00000 0.00000 -0.00001 -0.00001 1.84619 A4 1.89961 -0.00001 0.00000 0.00000 0.00000 1.89961 A5 1.90923 -0.00000 0.00000 -0.00004 -0.00004 1.90918 A6 1.85379 -0.00000 0.00000 -0.00000 -0.00000 1.85379 A7 2.32995 0.00002 0.00000 0.00025 0.00025 2.33021 A8 2.10887 -0.00001 0.00000 0.00001 0.00001 2.10887 A9 1.68844 -0.00001 0.00000 -0.00001 -0.00001 1.68843 A10 1.84869 0.00001 0.00000 -0.00001 -0.00001 1.84869 A11 1.65890 0.00000 0.00000 0.00011 0.00011 1.65900 A12 2.77104 -0.00001 0.00000 -0.00010 -0.00010 2.77094 A13 1.76867 -0.00001 0.00000 0.00002 0.00002 1.76869 A14 2.71960 0.00000 0.00000 -0.00005 -0.00005 2.71955 A15 1.79381 0.00001 0.00000 0.00005 0.00005 1.79385 A16 1.70726 0.00001 0.00000 0.00009 0.00009 1.70735 A17 2.40195 0.00001 0.00000 -0.00008 -0.00008 2.40187 A18 2.08525 -0.00000 0.00000 0.00001 0.00001 2.08526 A19 2.12530 0.00000 0.00000 -0.00001 -0.00001 2.12529 A20 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A21 2.10358 0.00000 0.00000 -0.00000 -0.00000 2.10358 A22 2.07986 -0.00000 0.00000 0.00000 0.00000 2.07987 A23 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A24 2.09926 0.00000 0.00000 0.00000 0.00000 2.09926 A25 2.08746 -0.00000 0.00000 -0.00000 -0.00000 2.08746 A26 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A27 2.08724 -0.00000 0.00000 -0.00000 -0.00000 2.08724 A28 2.09783 0.00000 0.00000 0.00000 0.00000 2.09784 A29 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A30 2.10177 -0.00000 0.00000 0.00000 0.00000 2.10177 A31 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A32 2.08645 0.00000 0.00000 -0.00000 -0.00000 2.08645 A33 2.10191 0.00000 0.00000 -0.00000 -0.00000 2.10191 A34 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A35 2.10011 -0.00000 0.00000 0.00000 0.00000 2.10011 A36 2.06119 -0.00001 0.00000 -0.00003 -0.00003 2.06116 A37 2.09824 0.00001 0.00000 0.00003 0.00003 2.09827 A38 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12365 A39 2.06017 0.00000 0.00000 -0.00000 -0.00000 2.06017 A40 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A41 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 A42 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A43 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 A44 2.11454 -0.00000 0.00000 -0.00000 -0.00000 2.11454 A45 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A46 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A47 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A48 2.09435 -0.00000 0.00000 -0.00000 -0.00000 2.09435 A49 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A51 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A52 2.09663 0.00000 0.00000 -0.00000 -0.00000 2.09663 A53 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A54 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A55 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A56 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 D1 1.44794 0.00000 0.00000 0.00147 0.00147 1.44941 D2 -0.97805 0.00001 0.00000 0.00097 0.00097 -0.97708 D3 -2.66630 0.00000 0.00000 0.00151 0.00151 -2.66479 D4 1.19090 0.00001 0.00000 0.00101 0.00101 1.19191 D5 -0.66170 0.00000 0.00000 0.00149 0.00149 -0.66020 D6 -3.08769 0.00001 0.00000 0.00100 0.00100 -3.08669 D7 -3.02589 0.00000 0.00000 -0.00006 -0.00006 -3.02595 D8 0.13077 0.00000 0.00000 -0.00008 -0.00008 0.13069 D9 1.06744 -0.00000 0.00000 -0.00009 -0.00009 1.06734 D10 -2.05908 -0.00000 0.00000 -0.00011 -0.00011 -2.05919 D11 -0.95104 0.00001 0.00000 -0.00006 -0.00006 -0.95110 D12 2.20563 0.00001 0.00000 -0.00008 -0.00008 2.20554 D13 -2.62908 0.00000 0.00000 -0.00032 -0.00032 -2.62940 D14 0.57106 0.00001 0.00000 -0.00030 -0.00030 0.57076 D15 -0.09069 -0.00000 0.00000 0.00008 0.00008 -0.09062 D16 3.10944 0.00000 0.00000 0.00009 0.00009 3.10954 D17 2.80704 0.00001 0.00000 0.00035 0.00035 2.80739 D18 0.16523 0.00000 0.00000 -0.00010 -0.00010 0.16514 D19 0.03274 0.00000 0.00000 -0.00005 -0.00005 0.03269 D20 3.10090 0.00000 0.00000 0.00036 0.00036 3.10125 D21 3.01268 -0.00000 0.00000 -0.00006 -0.00006 3.01263 D22 -0.20234 -0.00000 0.00000 0.00035 0.00035 -0.20200 D23 0.02643 -0.00000 0.00000 0.00002 0.00002 0.02645 D24 -3.08435 -0.00000 0.00000 -0.00014 -0.00014 -3.08449 D25 -0.71219 0.00000 0.00000 -0.00051 -0.00051 -0.71270 D26 2.40952 0.00000 0.00000 -0.00050 -0.00050 2.40902 D27 2.35558 -0.00000 0.00000 -0.00011 -0.00011 2.35547 D28 -0.80590 0.00000 0.00000 -0.00010 -0.00010 -0.80600 D29 -0.14755 -0.00000 0.00000 0.00007 0.00007 -0.14748 D30 3.11829 0.00000 0.00000 0.00001 0.00001 3.11830 D31 -0.02796 0.00000 0.00000 0.00002 0.00002 -0.02794 D32 -0.00402 0.00000 0.00000 0.00000 0.00000 -0.00402 D33 3.13292 0.00000 0.00000 0.00001 0.00001 3.13293 D34 -3.10582 -0.00000 0.00000 -0.00002 -0.00002 -3.10584 D35 0.04174 -0.00000 0.00000 -0.00002 -0.00002 0.04171 D36 0.01603 -0.00000 0.00000 -0.00001 -0.00001 0.01602 D37 -3.11960 -0.00000 0.00000 -0.00001 -0.00001 -3.11961 D38 -0.00784 0.00000 0.00000 0.00000 0.00000 -0.00784 D39 3.13597 0.00000 0.00000 0.00000 0.00000 3.13598 D40 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D41 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D42 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D43 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D44 -3.13605 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D45 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D46 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00426 D47 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D48 -3.13257 -0.00000 0.00000 -0.00000 -0.00000 -3.13257 D49 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D50 -0.01629 0.00000 0.00000 0.00000 0.00000 -0.01629 D51 3.11927 0.00000 0.00000 0.00001 0.00001 3.11928 D52 3.13495 0.00000 0.00000 0.00000 0.00000 3.13495 D53 -0.01267 0.00000 0.00000 0.00001 0.00001 -0.01266 D54 -3.13424 -0.00000 0.00000 -0.00018 -0.00018 -3.13442 D55 0.00679 -0.00000 0.00000 -0.00017 -0.00017 0.00662 D56 -0.00795 -0.00000 0.00000 -0.00016 -0.00016 -0.00811 D57 3.13308 -0.00000 0.00000 -0.00015 -0.00015 3.13292 D58 -3.14026 0.00000 0.00000 0.00002 0.00002 -3.14024 D59 0.00090 0.00000 0.00000 0.00001 0.00001 0.00091 D60 0.00188 0.00000 0.00000 0.00001 0.00001 0.00188 D61 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D62 3.14148 -0.00000 0.00000 -0.00001 -0.00001 3.14147 D63 -0.00279 -0.00000 0.00000 -0.00002 -0.00002 -0.00281 D64 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D65 3.13823 -0.00000 0.00000 -0.00001 -0.00001 3.13823 D66 -0.00162 -0.00000 0.00000 -0.00001 -0.00001 -0.00163 D67 3.14054 -0.00000 0.00000 -0.00001 -0.00001 3.14053 D68 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D69 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D70 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D71 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D72 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D73 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D74 0.00102 0.00000 0.00000 0.00000 0.00000 0.00103 D75 -3.14034 0.00000 0.00000 0.00001 0.00001 -3.14033 D76 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D77 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D78 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D79 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D80 3.14060 0.00000 0.00000 -0.00001 -0.00001 3.14060 D81 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002910 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-2.189823D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086568 0.244397 -0.153772 2 7 0 0.216639 0.473195 1.240673 3 6 0 1.991922 1.033060 2.286332 4 6 0 1.896910 0.529584 3.407862 5 7 0 -0.018451 -0.545742 3.239042 6 7 0 -0.250519 -0.282073 2.135997 7 6 0 2.329363 0.202714 4.742875 8 6 0 3.663428 -0.171057 4.964340 9 6 0 4.110296 -0.463756 6.245701 10 6 0 3.239984 -0.380393 7.328513 11 6 0 1.914962 -0.010468 7.118275 12 6 0 1.458002 0.269751 5.837528 13 1 0 0.422878 0.537064 5.673271 14 1 0 1.229897 0.051810 7.955589 15 1 0 3.590867 -0.606424 8.328363 16 1 0 5.142541 -0.755964 6.398942 17 1 0 4.340904 -0.232961 4.121976 18 1 0 2.377603 1.637712 1.499318 19 6 0 0.270687 -1.155588 -0.676819 20 6 0 0.126899 -1.417984 -2.142907 21 6 0 0.444243 -2.696108 -2.616738 22 6 0 0.330715 -2.993640 -3.965908 23 6 0 -0.103687 -2.018224 -4.861278 24 6 0 -0.423457 -0.745234 -4.401493 25 6 0 -0.308708 -0.445156 -3.049115 26 1 0 -0.564290 0.551117 -2.711817 27 1 0 -0.762464 0.014256 -5.095472 28 1 0 -0.192966 -2.250951 -5.915780 29 1 0 0.579597 -3.985543 -4.323386 30 1 0 0.778751 -3.440188 -1.905467 31 8 0 0.641180 -2.016076 0.089550 32 1 0 -1.144506 0.442672 -0.366243 33 1 0 0.481617 0.994470 -0.708193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445255 0.000000 3 C 3.300942 2.135060 0.000000 4 C 4.086655 2.742844 1.233022 0.000000 5 N 3.484270 2.255432 2.727979 2.203051 0.000000 6 N 2.355227 1.261060 2.603981 2.624477 1.157620 7 C 5.460367 4.099046 2.614946 1.440875 2.886855 8 C 6.358470 5.114793 3.378691 2.456443 4.083292 9 C 7.685597 6.410050 4.733346 3.733515 5.108157 10 C 8.212240 6.850621 5.383223 4.243043 5.231493 11 C 7.546771 6.137136 4.943940 3.749554 4.367272 12 C 6.187246 4.765862 3.671335 2.482626 3.097914 13 H 5.856587 4.437852 3.765536 2.702759 2.700502 14 H 8.217779 6.803994 5.803792 4.621146 4.915410 15 H 9.284075 7.923783 6.461476 5.326476 6.239556 16 H 8.442889 7.237616 5.480928 4.597099 6.055164 17 H 6.173524 5.080366 3.238845 2.657921 4.458854 18 H 3.278135 2.468351 1.064775 2.258661 3.679019 19 C 1.536609 2.516473 4.066091 4.708399 3.973598 20 C 2.601103 3.877271 5.394820 6.143044 5.454109 21 C 3.872277 4.997590 6.351544 6.986497 6.255263 22 C 5.019102 6.256233 7.620002 8.320971 7.617442 23 C 5.223060 6.598757 8.049239 8.881012 8.233507 24 C 4.374472 5.807610 7.329625 8.245926 7.653862 25 C 2.984601 4.418330 5.995417 6.892562 6.295655 26 H 2.620285 4.029653 5.634535 6.596093 6.075669 27 H 4.993015 6.427753 7.944535 8.924378 8.386374 28 H 6.280033 7.668349 9.101270 9.951344 9.313912 29 H 5.976776 7.139387 8.418398 9.049524 8.329478 30 H 4.170537 5.052597 6.249233 6.726131 5.956452 31 O 2.387165 2.775210 3.993443 4.366742 3.537837 32 H 1.097128 2.106141 4.149928 4.847848 3.904234 33 H 1.092167 2.034704 3.354056 4.377337 4.266495 6 7 8 9 10 6 N 0.000000 7 C 3.699544 0.000000 8 C 4.830200 1.403025 0.000000 9 C 5.994946 2.423714 1.388254 0.000000 10 C 6.257435 2.802636 2.410900 1.391716 0.000000 11 C 5.439318 2.420682 2.778913 2.405482 1.391663 12 C 4.113986 1.400725 2.412607 2.781960 2.412713 13 H 3.692798 2.147583 3.391929 3.863466 3.393765 14 H 6.014213 3.398989 3.862553 3.389133 2.149529 15 H 7.294303 3.886107 3.392855 2.151196 1.083472 16 H 6.890746 3.402292 2.141956 1.083697 2.150553 17 H 5.002768 2.149797 1.082767 2.148640 3.393470 18 H 3.316317 3.547141 4.114775 5.472343 6.228640 19 C 2.991090 5.954512 6.656025 7.946226 8.573389 20 C 4.443170 7.408880 8.035846 9.335242 10.023756 21 C 5.375756 8.131467 8.614626 9.847140 10.587102 22 C 6.702512 9.489687 9.940989 11.178662 11.952273 23 C 7.210939 10.153425 10.683910 11.980776 12.745729 24 C 6.556158 9.596671 10.234801 11.575702 12.294184 25 C 5.188002 8.251925 8.948098 10.291819 10.967797 26 H 4.928891 8.004189 8.793095 10.154745 10.777218 27 H 7.255622 10.314455 10.991937 12.352914 13.058742 28 H 8.289204 11.224506 11.729226 13.023584 13.809251 29 H 7.491890 10.139047 10.503436 11.686506 12.483650 30 H 5.231302 7.737932 8.136512 9.295153 10.034261 31 O 2.826630 5.424613 6.025085 7.234822 7.863321 32 H 2.754211 6.182915 7.204722 8.494255 8.894406 33 H 3.202344 5.809921 6.607572 7.978118 8.607408 11 12 13 14 15 11 C 0.000000 12 C 1.388398 0.000000 13 H 2.148056 1.081628 0.000000 14 H 1.083645 2.141427 2.468952 0.000000 15 H 2.151310 3.394269 4.288734 2.479196 0.000000 16 H 3.389760 3.865632 4.947094 4.287707 2.480468 17 H 3.861672 3.392192 4.283735 4.945306 4.289024 18 H 5.873944 4.640803 4.738592 6.746536 7.289994 19 C 8.048505 6.773332 6.573574 8.769057 9.613454 20 C 9.536654 8.264842 8.062410 10.264332 11.059169 21 C 10.205203 9.016576 8.898208 10.951822 11.578570 22 C 11.587419 10.393644 10.265872 12.337154 12.941271 23 C 12.313234 11.051613 10.852810 13.051266 13.769878 24 C 11.777655 10.459810 10.191243 12.492651 13.348533 25 C 10.416789 9.088717 8.807950 11.122849 12.028288 26 H 10.153462 8.789774 8.443009 10.828756 11.852882 27 H 12.503793 11.159132 10.846390 13.202314 14.125725 28 H 13.392151 12.133420 11.935593 14.133015 14.829615 29 H 12.185895 11.050941 10.973226 12.942037 13.437000 30 H 9.720179 8.612723 8.566355 10.470817 10.984967 31 O 7.419431 6.239507 6.143624 8.154588 8.863736 32 H 8.098377 6.729764 6.240299 8.662762 9.955931 33 H 8.019850 6.657703 6.398105 8.746979 9.689667 16 17 18 19 20 16 H 0.000000 17 H 2.469966 0.000000 18 H 6.113991 3.772573 0.000000 19 C 8.600062 6.359744 4.120339 0.000000 20 C 9.927645 7.642701 5.260108 1.496309 0.000000 21 C 10.349911 8.164639 6.281862 2.483266 1.399580 22 C 11.644354 9.440171 7.450359 3.768308 2.418174 23 C 12.486343 10.180393 7.744665 4.288822 2.793385 24 C 12.150303 9.778092 6.952981 3.810961 2.420061 25 C 10.912310 8.549179 5.678278 2.543265 1.399057 26 H 10.829696 8.448457 5.250626 2.784106 2.163044 27 H 12.945420 10.538825 7.482438 4.686196 3.399988 28 H 13.503889 11.197535 8.758607 5.372290 3.876947 29 H 12.092104 9.977647 8.292026 4.626178 3.398792 30 H 9.757610 7.700994 6.319332 2.643312 2.137896 31 O 7.852297 5.755685 4.284013 1.210382 2.367713 32 H 9.312971 7.119713 4.160972 2.157235 2.869677 33 H 8.677535 6.303270 2.980206 2.160608 2.829163 21 22 23 24 25 21 C 0.000000 22 C 1.386244 0.000000 23 C 2.407844 1.393495 0.000000 24 C 2.782833 2.411190 1.390740 0.000000 25 C 2.412606 2.782830 2.408425 1.390015 0.000000 26 H 3.401566 3.865111 3.381398 2.134330 1.082429 27 H 3.866049 3.393876 2.149374 1.083216 2.145817 28 H 3.389377 2.151239 1.083562 2.147876 3.389994 29 H 2.143271 1.083331 2.150942 3.392908 3.866160 30 H 1.082339 2.155355 3.396689 3.865000 3.385367 31 O 2.797360 4.183152 5.006549 4.787271 3.636109 32 H 4.176217 5.190578 5.229211 4.267818 2.946964 33 H 4.155034 5.151747 5.164012 4.181650 2.859554 26 27 28 29 30 26 H 0.000000 27 H 2.451388 0.000000 28 H 4.272569 2.475559 0.000000 29 H 4.948426 4.289013 2.478182 0.000000 30 H 4.287712 4.948197 4.294314 2.486646 0.000000 31 O 3.986389 5.742553 6.067533 4.832867 2.455018 32 H 2.418704 4.763938 6.241665 6.183898 4.598339 33 H 2.303257 4.664416 6.173069 6.154653 4.603036 31 32 33 31 O 0.000000 32 H 3.072761 0.000000 33 H 3.118532 1.750911 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554349 -1.315755 -0.253323 2 7 0 0.111954 -1.373226 -0.182927 3 6 0 -1.451399 -0.643253 -1.440522 4 6 0 -2.408346 -0.420136 -0.695664 5 7 0 -1.555604 -0.931858 1.270145 6 7 0 -0.488827 -1.204781 0.912956 7 6 0 -3.739217 0.019210 -0.361184 8 6 0 -4.249704 1.185658 -0.950492 9 6 0 -5.539102 1.613719 -0.665069 10 6 0 -6.344699 0.883575 0.203710 11 6 0 -5.846690 -0.274691 0.792889 12 6 0 -4.553120 -0.700594 0.522826 13 1 0 -4.160538 -1.589666 0.997536 14 1 0 -6.466019 -0.845939 1.474354 15 1 0 -7.351797 1.217367 0.423363 16 1 0 -5.916415 2.519722 -1.124626 17 1 0 -3.623589 1.751810 -1.628603 18 1 0 -0.906934 -0.765216 -2.347401 19 6 0 2.181027 -0.016317 0.275734 20 6 0 3.653724 0.179361 0.097372 21 6 0 4.224738 1.359421 0.587501 22 6 0 5.583995 1.593123 0.447941 23 6 0 6.393041 0.649528 -0.182061 24 6 0 5.836846 -0.527465 -0.671440 25 6 0 4.473801 -0.762412 -0.533419 26 1 0 4.061339 -1.685605 -0.919737 27 1 0 6.463980 -1.262924 -1.160479 28 1 0 7.455604 0.831944 -0.290650 29 1 0 6.016712 2.509980 0.829693 30 1 0 3.579912 2.079383 1.074648 31 8 0 1.493053 0.809066 0.832924 32 1 0 2.010050 -2.166752 0.268052 33 1 0 1.805139 -1.435403 -1.309551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2347384 0.1119700 0.1089391 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.6102623569 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.72D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000305 -0.000014 0.000003 Ang= 0.04 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) = -857.082971740 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0041 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 -0.000003318 -0.000009524 -0.000027191 2 7 -0.000007070 0.000016015 0.000021455 3 6 0.000010843 -0.000024977 0.000000151 4 6 0.000002155 0.000020379 0.000013942 5 7 -0.000003526 0.000000418 0.000004477 6 7 0.000008408 -0.000004806 -0.000009366 7 6 0.000003692 -0.000002659 -0.000001300 8 6 -0.000000161 0.000000291 -0.000000385 9 6 -0.000000196 -0.000000246 0.000000291 10 6 0.000000047 0.000000140 -0.000000173 11 6 -0.000000095 -0.000001079 0.000000135 12 6 -0.000000391 -0.000001596 -0.000000083 13 1 0.000000589 0.000001064 0.000000168 14 1 -0.000000113 -0.000000164 0.000000031 15 1 -0.000000052 0.000000046 0.000000043 16 1 -0.000000017 0.000000187 0.000000066 17 1 -0.000000019 0.000000741 -0.000000109 18 1 -0.000002461 0.000008716 0.000005931 19 6 -0.000000253 -0.000002251 0.000002608 20 6 0.000001010 0.000000412 -0.000000917 21 6 0.000001393 0.000001019 0.000000599 22 6 0.000000057 0.000000267 -0.000000734 23 6 0.000000280 -0.000000295 -0.000000042 24 6 0.000000265 -0.000000303 0.000000082 25 6 -0.000001602 -0.000000017 0.000000696 26 1 -0.000000098 0.000000364 0.000000920 27 1 0.000000003 0.000000003 0.000000023 28 1 0.000000109 0.000000003 0.000000075 29 1 0.000000101 0.000000043 0.000000027 30 1 -0.000000053 -0.000000350 -0.000000106 31 8 -0.000004075 -0.000001261 -0.000002566 32 1 -0.000004153 0.000000782 -0.000004875 33 1 -0.000001300 -0.000001361 -0.000003873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027191 RMS 0.000005887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038385 RMS 0.000003970 Search for a saddle point. Step number 38 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07340 0.00127 0.00189 0.00308 0.00336 Eigenvalues --- 0.00433 0.00466 0.00791 0.01455 0.01524 Eigenvalues --- 0.01582 0.01689 0.01700 0.01752 0.01780 Eigenvalues --- 0.02148 0.02170 0.02272 0.02315 0.02344 Eigenvalues --- 0.02451 0.02500 0.02624 0.02697 0.02795 Eigenvalues --- 0.02815 0.02828 0.02846 0.03118 0.03414 Eigenvalues --- 0.04613 0.05259 0.05410 0.09936 0.10745 Eigenvalues --- 0.10921 0.10969 0.10978 0.11396 0.11531 Eigenvalues --- 0.11872 0.12128 0.12390 0.12433 0.12740 Eigenvalues --- 0.12796 0.14310 0.17545 0.18027 0.18605 Eigenvalues --- 0.19180 0.19297 0.19411 0.19596 0.19669 Eigenvalues --- 0.20272 0.21176 0.23363 0.23965 0.26779 Eigenvalues --- 0.28449 0.29629 0.31625 0.31922 0.32067 Eigenvalues --- 0.33302 0.34262 0.35335 0.35488 0.35566 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36246 Eigenvalues --- 0.36437 0.36927 0.38133 0.40925 0.41215 Eigenvalues --- 0.41714 0.41854 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47162 0.50449 0.50464 0.69289 Eigenvalues --- 0.79589 0.82049 0.83313 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A15 A12 1 -0.74527 -0.52869 -0.23622 0.12216 -0.12198 A9 R6 A14 A16 A7 1 0.11165 0.10937 -0.10821 0.07950 -0.07442 RFO step: Lambda0=2.967097221D-09 Lambda=-2.61596113D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095615 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73114 0.00004 0.00000 0.00004 0.00004 2.73118 R2 2.90377 0.00000 0.00000 -0.00001 -0.00001 2.90376 R3 2.07327 0.00001 0.00000 0.00001 0.00001 2.07328 R4 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R5 4.03468 0.00002 0.00000 0.00007 0.00007 4.03475 R6 2.38306 -0.00000 0.00000 -0.00000 -0.00000 2.38306 R7 2.33007 0.00000 0.00000 0.00001 0.00001 2.33009 R8 2.01213 -0.00000 0.00000 0.00000 0.00000 2.01213 R9 4.16316 0.00000 0.00000 -0.00033 -0.00033 4.16283 R10 2.72286 0.00000 0.00000 0.00002 0.00002 2.72288 R11 2.18758 0.00001 0.00000 0.00003 0.00003 2.18761 R12 2.65133 -0.00000 0.00000 0.00001 0.00001 2.65134 R13 2.64699 -0.00000 0.00000 -0.00000 -0.00000 2.64698 R14 2.62342 0.00000 0.00000 -0.00000 -0.00000 2.62342 R15 2.04613 0.00000 0.00000 0.00000 0.00000 2.04613 R16 2.62996 -0.00000 0.00000 0.00000 0.00000 2.62996 R17 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R18 2.62986 -0.00000 0.00000 -0.00000 -0.00000 2.62986 R19 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R20 2.62369 0.00000 0.00000 0.00000 0.00000 2.62370 R21 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R22 2.04398 -0.00000 0.00000 -0.00001 -0.00001 2.04397 R23 2.82761 -0.00000 0.00000 0.00000 0.00000 2.82762 R24 2.28729 -0.00000 0.00000 -0.00000 -0.00000 2.28729 R25 2.64482 -0.00000 0.00000 -0.00000 -0.00000 2.64482 R26 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R27 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R28 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R29 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R30 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 R31 2.62812 0.00000 0.00000 0.00000 0.00000 2.62812 R32 2.04764 -0.00000 0.00000 -0.00000 -0.00000 2.04764 R33 2.62675 0.00000 0.00000 -0.00000 -0.00000 2.62675 R34 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R35 2.04549 0.00000 0.00000 0.00000 0.00000 2.04550 A1 2.00852 0.00000 0.00000 0.00004 0.00004 2.00857 A2 1.93965 0.00000 0.00000 0.00000 0.00000 1.93965 A3 1.84619 0.00000 0.00000 -0.00001 -0.00001 1.84618 A4 1.89961 -0.00001 0.00000 -0.00000 -0.00000 1.89961 A5 1.90918 -0.00000 0.00000 -0.00003 -0.00003 1.90915 A6 1.85379 -0.00000 0.00000 -0.00001 -0.00001 1.85378 A7 2.33021 0.00001 0.00000 0.00014 0.00014 2.33035 A8 2.10887 -0.00000 0.00000 0.00002 0.00002 2.10889 A9 1.68843 -0.00001 0.00000 -0.00004 -0.00004 1.68839 A10 1.84869 0.00001 0.00000 -0.00004 -0.00004 1.84864 A11 1.65900 -0.00000 0.00000 0.00003 0.00003 1.65904 A12 2.77094 -0.00001 0.00000 -0.00002 -0.00002 2.77092 A13 1.76869 -0.00001 0.00000 0.00005 0.00005 1.76873 A14 2.71955 0.00000 0.00000 -0.00017 -0.00017 2.71939 A15 1.79385 0.00001 0.00000 0.00011 0.00011 1.79397 A16 1.70735 0.00000 0.00000 0.00010 0.00010 1.70745 A17 2.40187 0.00000 0.00000 -0.00006 -0.00006 2.40181 A18 2.08526 -0.00000 0.00000 -0.00003 -0.00003 2.08523 A19 2.12529 0.00000 0.00000 0.00004 0.00004 2.12533 A20 2.07247 -0.00000 0.00000 -0.00001 -0.00001 2.07247 A21 2.10358 0.00000 0.00000 0.00001 0.00001 2.10359 A22 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07986 A23 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A24 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09926 A25 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A26 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A27 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A28 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A29 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A30 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A31 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A32 2.08645 0.00000 0.00000 -0.00000 -0.00000 2.08645 A33 2.10191 -0.00000 0.00000 0.00000 0.00000 2.10191 A34 2.08115 -0.00000 0.00000 -0.00000 -0.00000 2.08115 A35 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A36 2.06116 -0.00001 0.00000 -0.00002 -0.00002 2.06113 A37 2.09827 0.00001 0.00000 0.00003 0.00003 2.09830 A38 2.12365 0.00000 0.00000 -0.00000 -0.00000 2.12365 A39 2.06017 0.00000 0.00000 -0.00000 -0.00000 2.06016 A40 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A41 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 A42 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A43 2.06622 0.00000 0.00000 0.00000 0.00000 2.06623 A44 2.11454 -0.00000 0.00000 -0.00000 -0.00000 2.11454 A45 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A46 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A47 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A48 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A49 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A51 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A52 2.09663 0.00000 0.00000 -0.00000 -0.00000 2.09663 A53 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A54 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A55 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A56 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 D1 1.44941 0.00000 0.00000 0.00092 0.00092 1.45032 D2 -0.97708 0.00000 0.00000 0.00068 0.00068 -0.97640 D3 -2.66479 -0.00000 0.00000 0.00095 0.00095 -2.66384 D4 1.19191 0.00000 0.00000 0.00071 0.00071 1.19262 D5 -0.66020 0.00000 0.00000 0.00094 0.00094 -0.65926 D6 -3.08669 0.00000 0.00000 0.00070 0.00070 -3.08599 D7 -3.02595 0.00000 0.00000 0.00002 0.00002 -3.02593 D8 0.13069 0.00000 0.00000 -0.00000 -0.00000 0.13069 D9 1.06734 -0.00000 0.00000 -0.00001 -0.00001 1.06733 D10 -2.05919 -0.00000 0.00000 -0.00003 -0.00003 -2.05923 D11 -0.95110 0.00000 0.00000 0.00002 0.00002 -0.95109 D12 2.20554 0.00000 0.00000 -0.00000 -0.00000 2.20554 D13 -2.62940 0.00000 0.00000 -0.00020 -0.00020 -2.62960 D14 0.57076 0.00000 0.00000 -0.00005 -0.00005 0.57071 D15 -0.09062 -0.00000 0.00000 -0.00001 -0.00001 -0.09062 D16 3.10954 0.00000 0.00000 0.00015 0.00015 3.10969 D17 2.80739 0.00001 0.00000 0.00018 0.00018 2.80757 D18 0.16514 0.00000 0.00000 -0.00004 -0.00004 0.16509 D19 0.03269 0.00000 0.00000 0.00002 0.00002 0.03271 D20 3.10125 -0.00000 0.00000 -0.00012 -0.00012 3.10114 D21 3.01263 -0.00000 0.00000 -0.00042 -0.00042 3.01221 D22 -0.20200 -0.00000 0.00000 -0.00055 -0.00055 -0.20255 D23 0.02645 -0.00000 0.00000 -0.00003 -0.00003 0.02642 D24 -3.08449 -0.00000 0.00000 0.00004 0.00004 -3.08445 D25 -0.71270 0.00000 0.00000 0.00107 0.00107 -0.71163 D26 2.40902 0.00000 0.00000 0.00105 0.00105 2.41007 D27 2.35547 -0.00000 0.00000 0.00093 0.00093 2.35640 D28 -0.80600 0.00000 0.00000 0.00092 0.00092 -0.80508 D29 -0.14748 -0.00000 0.00000 0.00005 0.00005 -0.14743 D30 3.11830 0.00000 0.00000 0.00001 0.00001 3.11831 D31 -0.02794 0.00000 0.00000 0.00000 0.00000 -0.02793 D32 -0.00402 0.00000 0.00000 0.00002 0.00002 -0.00400 D33 3.13293 0.00000 0.00000 0.00001 0.00001 3.13294 D34 -3.10584 -0.00000 0.00000 -0.00001 -0.00001 -3.10585 D35 0.04171 -0.00000 0.00000 -0.00001 -0.00001 0.04170 D36 0.01602 -0.00000 0.00000 -0.00002 -0.00002 0.01600 D37 -3.11961 -0.00000 0.00000 -0.00002 -0.00002 -3.11964 D38 -0.00784 0.00000 0.00000 -0.00000 -0.00000 -0.00784 D39 3.13598 0.00000 0.00000 -0.00000 -0.00000 3.13598 D40 3.13845 0.00000 0.00000 -0.00000 -0.00000 3.13845 D41 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D42 0.00777 -0.00000 0.00000 -0.00001 -0.00001 0.00776 D43 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D44 -3.13606 -0.00000 0.00000 -0.00001 -0.00001 -3.13607 D45 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D46 0.00426 -0.00000 0.00000 0.00000 0.00000 0.00427 D47 3.13616 0.00000 0.00000 0.00001 0.00001 3.13617 D48 -3.13257 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D49 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D50 -0.01629 0.00000 0.00000 0.00001 0.00001 -0.01628 D51 3.11928 0.00000 0.00000 0.00002 0.00002 3.11930 D52 3.13495 0.00000 0.00000 0.00000 0.00000 3.13496 D53 -0.01266 0.00000 0.00000 0.00001 0.00001 -0.01265 D54 -3.13442 -0.00000 0.00000 -0.00023 -0.00023 -3.13465 D55 0.00662 -0.00000 0.00000 -0.00022 -0.00022 0.00640 D56 -0.00811 -0.00000 0.00000 -0.00021 -0.00021 -0.00832 D57 3.13292 -0.00000 0.00000 -0.00020 -0.00020 3.13272 D58 -3.14024 0.00000 0.00000 0.00001 0.00001 -3.14023 D59 0.00091 0.00000 0.00000 0.00001 0.00001 0.00092 D60 0.00188 0.00000 0.00000 0.00001 0.00001 0.00189 D61 -3.14015 0.00000 0.00000 0.00001 0.00001 -3.14014 D62 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D63 -0.00281 -0.00000 0.00000 -0.00001 -0.00001 -0.00282 D64 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00068 D65 3.13823 -0.00000 0.00000 -0.00001 -0.00001 3.13822 D66 -0.00163 -0.00000 0.00000 -0.00001 -0.00001 -0.00164 D67 3.14053 -0.00000 0.00000 -0.00001 -0.00001 3.14052 D68 3.14041 -0.00000 0.00000 -0.00001 -0.00001 3.14041 D69 -0.00061 -0.00000 0.00000 -0.00001 -0.00001 -0.00062 D70 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00017 D71 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14098 D72 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D73 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D74 0.00103 0.00000 0.00000 0.00001 0.00001 0.00103 D75 -3.14033 0.00000 0.00000 0.00001 0.00001 -3.14032 D76 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14100 D77 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D78 -0.00076 0.00000 0.00000 -0.00001 -0.00001 -0.00077 D79 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D80 3.14060 -0.00000 0.00000 -0.00001 -0.00001 3.14059 D81 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004375 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-1.159620D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085938 0.244402 -0.154004 2 7 0 0.217230 0.473074 1.240494 3 6 0 1.992308 1.033043 2.286525 4 6 0 1.897045 0.529555 3.408036 5 7 0 -0.018059 -0.545809 3.238852 6 7 0 -0.250033 -0.282200 2.135758 7 6 0 2.329429 0.202748 4.743098 8 6 0 3.663803 -0.169784 4.964809 9 6 0 4.110630 -0.462405 6.246200 10 6 0 3.239957 -0.380189 7.328810 11 6 0 1.914633 -0.011490 7.118336 12 6 0 1.457728 0.268647 5.837548 13 1 0 0.422394 0.535017 5.673103 14 1 0 1.229294 0.049896 7.955491 15 1 0 3.590803 -0.606158 8.328689 16 1 0 5.143120 -0.753649 6.399626 17 1 0 4.341555 -0.230793 4.122601 18 1 0 2.378070 1.637843 1.499663 19 6 0 0.270318 -1.155868 -0.676955 20 6 0 0.126549 -1.418160 -2.143065 21 6 0 0.443237 -2.696452 -2.616881 22 6 0 0.329709 -2.993896 -3.966070 23 6 0 -0.104047 -2.018225 -4.861474 24 6 0 -0.423170 -0.745067 -4.401704 25 6 0 -0.308411 -0.445075 -3.049307 26 1 0 -0.563483 0.551334 -2.712021 27 1 0 -0.761680 0.014621 -5.095708 28 1 0 -0.193330 -2.250883 -5.915991 29 1 0 0.578087 -3.985930 -4.323536 30 1 0 0.777243 -3.440733 -1.905583 31 8 0 0.640047 -2.016633 0.089468 32 1 0 -1.143691 0.443491 -0.366662 33 1 0 0.482920 0.993996 -0.708387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445277 0.000000 3 C 3.301097 2.135099 0.000000 4 C 4.086766 2.742846 1.233029 0.000000 5 N 3.484324 2.255420 2.727870 2.202874 0.000000 6 N 2.355259 1.261060 2.603975 2.624420 1.157635 7 C 5.460525 4.099109 2.614917 1.440885 2.886831 8 C 6.358801 5.114944 3.378446 2.456431 4.083678 9 C 7.685919 6.410208 4.733146 3.733512 5.108538 10 C 8.212441 6.850732 5.383168 4.243056 5.231621 11 C 7.546833 6.137182 4.944035 3.749582 4.367057 12 C 6.187260 4.765871 3.671491 2.482661 3.097500 13 H 5.856452 4.437787 3.765843 2.702805 2.699586 14 H 8.217760 6.804009 5.803959 4.621181 4.915022 15 H 9.284285 7.923902 6.461417 5.326489 6.239708 16 H 8.443294 7.237809 5.480646 4.597089 6.055696 17 H 6.173966 5.080553 3.238429 2.657887 4.459426 18 H 3.278357 2.468417 1.064775 2.258666 3.678933 19 C 1.536604 2.516522 4.066792 4.708932 3.973523 20 C 2.601082 3.877301 5.395436 6.143531 5.454076 21 C 3.872262 4.997631 6.352334 6.987152 6.255211 22 C 5.019082 6.256265 7.620723 8.321580 7.617413 23 C 5.223034 6.598773 8.049772 8.881461 8.233510 24 C 4.374441 5.807614 7.329981 8.246217 7.653882 25 C 2.984570 4.418336 5.995769 6.892839 6.295666 26 H 2.620250 4.029642 5.634676 6.596194 6.075698 27 H 4.992982 6.427745 7.944747 8.924553 8.386415 28 H 6.280006 7.668362 9.101783 9.951782 9.313922 29 H 5.976758 7.139424 8.419206 9.050219 8.329439 30 H 4.170531 5.052653 6.250186 6.726938 5.956367 31 O 2.387176 2.775297 3.994520 4.367609 3.537661 32 H 1.097134 2.106166 4.149876 4.847869 3.904548 33 H 1.092168 2.034721 3.353994 4.377259 4.266460 6 7 8 9 10 6 N 0.000000 7 C 3.699597 0.000000 8 C 4.830556 1.403029 0.000000 9 C 5.995296 2.423720 1.388252 0.000000 10 C 6.257589 2.802639 2.410896 1.391717 0.000000 11 C 5.439222 2.420683 2.778908 2.405482 1.391662 12 C 4.113773 1.400723 2.412605 2.781963 2.412714 13 H 3.692264 2.147578 3.391925 3.863466 3.393763 14 H 6.013983 3.398989 3.862547 3.389133 2.149527 15 H 7.294474 3.886110 3.392851 2.151196 1.083472 16 H 6.891221 3.402299 2.141956 1.083697 2.150555 17 H 5.003286 2.149797 1.082767 2.148637 3.393467 18 H 3.316339 3.547074 4.114348 5.471966 6.228504 19 C 2.990889 5.955061 6.657147 7.947261 8.573956 20 C 4.443034 7.409404 8.036945 9.336280 10.024327 21 C 5.375576 8.132181 8.616154 9.848600 10.587893 22 C 6.702366 9.490365 9.942454 11.180083 11.953047 23 C 7.210850 10.153932 10.685002 11.981840 12.746315 24 C 6.556114 9.597008 10.235520 11.576402 12.294576 25 C 5.187952 8.252240 8.948762 10.292457 10.968157 26 H 4.928894 8.004327 8.793388 10.155034 10.777392 27 H 7.255618 10.314672 10.992403 12.353373 13.059006 28 H 8.289125 11.225008 11.730313 13.024653 13.809841 29 H 7.491721 10.139827 10.505140 11.688173 12.484554 30 H 5.231068 7.738811 8.138404 9.296960 10.035234 31 O 2.826270 5.425489 6.026848 7.236429 7.864194 32 H 2.754517 6.183055 7.205047 8.494615 8.894668 33 H 3.202352 5.809850 6.607387 7.977948 8.607333 11 12 13 14 15 11 C 0.000000 12 C 1.388400 0.000000 13 H 2.148056 1.081624 0.000000 14 H 1.083645 2.141428 2.468952 0.000000 15 H 2.151309 3.394270 4.288732 2.479194 0.000000 16 H 3.389760 3.865635 4.947095 4.287707 2.480469 17 H 3.861667 3.392188 4.283730 4.945301 4.289021 18 H 5.874057 4.641010 4.739039 6.746775 7.289845 19 C 8.048598 6.773326 6.573086 8.768844 9.614022 20 C 9.536746 8.264838 8.061943 10.264116 11.059748 21 C 10.205316 9.016561 8.897565 10.951500 11.579377 22 C 11.587527 10.393630 10.265256 12.336837 12.942068 23 C 12.313322 11.051606 10.852350 13.051035 13.770484 24 C 11.777724 10.459812 10.190944 12.492513 13.348939 25 C 10.416856 9.088721 8.807673 11.122730 12.028658 26 H 10.153509 8.789786 8.442898 10.828726 11.853065 27 H 12.503848 11.159140 10.846204 13.202236 14.126001 28 H 13.392239 12.133413 11.935135 14.132779 14.830228 29 H 12.186015 11.050920 10.972511 12.941657 13.437935 30 H 9.720313 8.612703 8.565571 10.470417 10.985957 31 O 7.419579 6.239513 6.142904 8.154267 8.864601 32 H 8.098491 6.729798 6.240174 8.662807 9.956221 33 H 8.019875 6.657751 6.398261 8.747067 9.689591 16 17 18 19 20 16 H 0.000000 17 H 2.469965 0.000000 18 H 6.113458 3.771853 0.000000 19 C 8.601394 6.361327 4.121299 0.000000 20 C 9.929004 7.644259 5.260986 1.496311 0.000000 21 C 10.351848 8.166821 6.282963 2.483266 1.399580 22 C 11.646256 9.442259 7.451378 3.768309 2.418174 23 C 12.487765 10.181940 7.745438 4.288823 2.793385 24 C 12.151230 9.779103 6.953513 3.810963 2.420060 25 C 10.913146 8.550110 5.678808 2.543268 1.399057 26 H 10.830069 8.448857 5.250859 2.784108 2.163044 27 H 12.946027 10.539472 7.482767 4.686197 3.399987 28 H 13.505325 11.199075 8.759350 5.372292 3.876947 29 H 12.094353 9.980079 8.293155 4.626178 3.398791 30 H 9.760010 7.703703 6.320624 2.643314 2.137897 31 O 7.854354 5.758172 4.285390 1.210380 2.367711 32 H 9.313420 7.120118 4.160823 2.157233 2.869645 33 H 8.677302 6.302985 2.980205 2.160579 2.829098 21 22 23 24 25 21 C 0.000000 22 C 1.386245 0.000000 23 C 2.407844 1.393495 0.000000 24 C 2.782833 2.411190 1.390740 0.000000 25 C 2.412606 2.782830 2.408425 1.390015 0.000000 26 H 3.401566 3.865111 3.381399 2.134331 1.082429 27 H 3.866048 3.393875 2.149374 1.083216 2.145817 28 H 3.389377 2.151239 1.083562 2.147876 3.389994 29 H 2.143271 1.083331 2.150941 3.392907 3.866160 30 H 1.082339 2.155355 3.396688 3.865000 3.385368 31 O 2.797358 4.183150 5.006546 4.787268 3.636108 32 H 4.176250 5.190595 5.229171 4.267714 2.946833 33 H 4.154916 5.151626 5.163926 4.181618 2.859552 26 27 28 29 30 26 H 0.000000 27 H 2.451389 0.000000 28 H 4.272570 2.475559 0.000000 29 H 4.948426 4.289013 2.478182 0.000000 30 H 4.287713 4.948197 4.294313 2.486644 0.000000 31 O 3.986387 5.742551 6.067531 4.832864 2.455018 32 H 2.418466 4.763794 6.241625 6.183942 4.598419 33 H 2.303358 4.664417 6.172980 6.154512 4.602904 31 32 33 31 O 0.000000 32 H 3.072782 0.000000 33 H 3.118517 1.750913 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554378 -1.315393 -0.253452 2 7 0 0.111968 -1.372798 -0.182851 3 6 0 -1.451759 -0.643554 -1.440472 4 6 0 -2.408593 -0.420336 -0.695486 5 7 0 -1.555486 -0.931090 1.270218 6 7 0 -0.488688 -1.204018 0.913049 7 6 0 -3.739496 0.019017 -0.361097 8 6 0 -4.250540 1.184531 -0.951777 9 6 0 -5.539963 1.612592 -0.666478 10 6 0 -6.345041 0.883363 0.203550 11 6 0 -5.846487 -0.273976 0.794087 12 6 0 -4.552885 -0.699859 0.524137 13 1 0 -4.159884 -1.588193 0.999873 14 1 0 -6.465413 -0.844505 1.476519 15 1 0 -7.352161 1.217149 0.423112 16 1 0 -5.917704 2.517872 -1.127108 17 1 0 -3.624828 1.749967 -1.630858 18 1 0 -0.907519 -0.765909 -2.347433 19 6 0 2.181283 -0.016230 0.275999 20 6 0 3.653970 0.179342 0.097418 21 6 0 4.225175 1.359266 0.587650 22 6 0 5.584428 1.592872 0.447887 23 6 0 6.393279 0.649312 -0.182416 24 6 0 5.836893 -0.527550 -0.671894 25 6 0 4.473851 -0.762397 -0.533678 26 1 0 4.061238 -1.685489 -0.920077 27 1 0 6.463877 -1.262985 -1.161162 28 1 0 7.455839 0.831652 -0.291162 29 1 0 6.017292 2.509628 0.829715 30 1 0 3.580501 2.079201 1.075038 31 8 0 1.493519 0.809027 0.833630 32 1 0 2.010107 -2.166644 0.267496 33 1 0 1.804988 -1.434624 -1.309770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2349159 0.1119543 0.1089328 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.5945405162 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.72D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000167 -0.000012 -0.000004 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -857.082971758 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0041 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 -0.000001927 -0.000006403 -0.000014563 2 7 -0.000000443 0.000011161 0.000013067 3 6 0.000006631 -0.000017706 -0.000003434 4 6 0.000000025 0.000013450 0.000012889 5 7 -0.000002199 0.000003829 -0.000005646 6 7 0.000002844 -0.000005203 -0.000001165 7 6 0.000003045 -0.000002346 -0.000001125 8 6 -0.000000119 -0.000000196 -0.000000330 9 6 -0.000000018 -0.000000175 0.000000223 10 6 0.000000040 0.000000059 -0.000000076 11 6 -0.000000084 -0.000000682 0.000000075 12 6 -0.000000347 -0.000000547 0.000000266 13 1 0.000000568 0.000000617 0.000000173 14 1 -0.000000096 -0.000000103 0.000000016 15 1 -0.000000037 0.000000031 0.000000047 16 1 -0.000000029 0.000000111 0.000000059 17 1 0.000000018 0.000000489 -0.000000061 18 1 -0.000002535 0.000005817 0.000003946 19 6 0.000000568 -0.000001011 0.000001125 20 6 0.000000711 0.000000185 -0.000000582 21 6 0.000000856 0.000000638 0.000000482 22 6 0.000000077 0.000000101 -0.000000373 23 6 0.000000174 -0.000000169 -0.000000022 24 6 0.000000139 -0.000000076 0.000000118 25 6 -0.000000837 -0.000000058 0.000000512 26 1 -0.000000082 0.000000182 0.000000538 27 1 0.000000010 0.000000007 -0.000000008 28 1 0.000000100 -0.000000010 -0.000000040 29 1 0.000000143 0.000000009 -0.000000022 30 1 -0.000000007 -0.000000182 -0.000000101 31 8 -0.000002420 -0.000000853 -0.000001530 32 1 -0.000002778 -0.000000707 -0.000002726 33 1 -0.000001992 -0.000000260 -0.000001733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017706 RMS 0.000003852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021083 RMS 0.000002321 Search for a saddle point. Step number 39 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07327 0.00114 0.00189 0.00287 0.00350 Eigenvalues --- 0.00411 0.00465 0.00779 0.01455 0.01515 Eigenvalues --- 0.01582 0.01689 0.01700 0.01752 0.01781 Eigenvalues --- 0.02145 0.02170 0.02270 0.02312 0.02344 Eigenvalues --- 0.02451 0.02500 0.02624 0.02697 0.02794 Eigenvalues --- 0.02815 0.02828 0.02846 0.03112 0.03415 Eigenvalues --- 0.04614 0.05259 0.05407 0.09925 0.10743 Eigenvalues --- 0.10903 0.10948 0.10972 0.11396 0.11531 Eigenvalues --- 0.11872 0.12127 0.12390 0.12433 0.12740 Eigenvalues --- 0.12796 0.14297 0.17544 0.17999 0.18604 Eigenvalues --- 0.19179 0.19297 0.19411 0.19596 0.19669 Eigenvalues --- 0.20272 0.21175 0.23363 0.23956 0.26779 Eigenvalues --- 0.28449 0.29629 0.31625 0.31920 0.32067 Eigenvalues --- 0.33302 0.34259 0.35335 0.35488 0.35566 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36245 Eigenvalues --- 0.36437 0.36926 0.38133 0.40925 0.41215 Eigenvalues --- 0.41714 0.41853 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47160 0.50449 0.50464 0.69296 Eigenvalues --- 0.79493 0.82034 0.83290 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A15 1 -0.74670 -0.52931 -0.23751 -0.12253 0.12179 A9 R6 A14 A16 A7 1 0.11264 0.10919 -0.10733 0.08039 -0.07026 RFO step: Lambda0=6.244435385D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043959 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73118 0.00002 0.00000 0.00002 0.00002 2.73120 R2 2.90376 0.00000 0.00000 -0.00001 -0.00001 2.90375 R3 2.07328 0.00000 0.00000 0.00001 0.00001 2.07329 R4 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R5 4.03475 0.00001 0.00000 0.00007 0.00007 4.03482 R6 2.38306 -0.00000 0.00000 0.00001 0.00001 2.38307 R7 2.33009 0.00000 0.00000 0.00001 0.00001 2.33010 R8 2.01213 -0.00000 0.00000 -0.00000 -0.00000 2.01213 R9 4.16283 0.00000 0.00000 -0.00013 -0.00013 4.16270 R10 2.72288 0.00000 0.00000 0.00001 0.00001 2.72289 R11 2.18761 -0.00000 0.00000 -0.00000 -0.00000 2.18761 R12 2.65134 0.00000 0.00000 0.00001 0.00001 2.65135 R13 2.64698 0.00000 0.00000 -0.00000 -0.00000 2.64698 R14 2.62342 0.00000 0.00000 -0.00000 -0.00000 2.62341 R15 2.04613 0.00000 0.00000 -0.00000 -0.00000 2.04613 R16 2.62996 -0.00000 0.00000 0.00000 0.00000 2.62997 R17 2.04789 0.00000 0.00000 -0.00000 -0.00000 2.04789 R18 2.62986 0.00000 0.00000 -0.00000 -0.00000 2.62986 R19 2.04746 0.00000 0.00000 0.00000 0.00000 2.04747 R20 2.62370 0.00000 0.00000 0.00000 0.00000 2.62370 R21 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R22 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R23 2.82762 -0.00000 0.00000 0.00000 0.00000 2.82762 R24 2.28729 -0.00000 0.00000 -0.00000 -0.00000 2.28729 R25 2.64482 -0.00000 0.00000 -0.00000 -0.00000 2.64482 R26 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R27 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R28 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R29 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R30 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R31 2.62812 0.00000 0.00000 0.00000 0.00000 2.62812 R32 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R33 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R34 2.04698 0.00000 0.00000 0.00000 0.00000 2.04698 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 A1 2.00857 0.00000 0.00000 0.00002 0.00002 2.00859 A2 1.93965 0.00000 0.00000 0.00000 0.00000 1.93965 A3 1.84618 0.00000 0.00000 0.00000 0.00000 1.84618 A4 1.89961 -0.00000 0.00000 -0.00001 -0.00001 1.89960 A5 1.90915 -0.00000 0.00000 -0.00000 -0.00000 1.90915 A6 1.85378 -0.00000 0.00000 -0.00001 -0.00001 1.85377 A7 2.33035 0.00001 0.00000 -0.00002 -0.00002 2.33033 A8 2.10889 -0.00000 0.00000 -0.00004 -0.00004 2.10885 A9 1.68839 -0.00000 0.00000 -0.00004 -0.00004 1.68834 A10 1.84864 0.00001 0.00000 -0.00000 -0.00000 1.84864 A11 1.65904 -0.00000 0.00000 -0.00001 -0.00001 1.65903 A12 2.77092 -0.00000 0.00000 -0.00002 -0.00002 2.77090 A13 1.76873 -0.00001 0.00000 0.00000 0.00000 1.76873 A14 2.71939 0.00000 0.00000 -0.00010 -0.00010 2.71929 A15 1.79397 0.00001 0.00000 0.00009 0.00009 1.79406 A16 1.70745 0.00001 0.00000 0.00005 0.00005 1.70750 A17 2.40181 0.00000 0.00000 -0.00001 -0.00001 2.40180 A18 2.08523 -0.00000 0.00000 -0.00003 -0.00003 2.08520 A19 2.12533 0.00000 0.00000 0.00003 0.00003 2.12536 A20 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07246 A21 2.10359 0.00000 0.00000 0.00000 0.00000 2.10359 A22 2.07986 -0.00000 0.00000 -0.00000 -0.00000 2.07986 A23 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A24 2.09926 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A25 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A26 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A27 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A28 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A29 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A30 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A31 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A32 2.08645 -0.00000 0.00000 -0.00000 -0.00000 2.08645 A33 2.10191 -0.00000 0.00000 0.00000 0.00000 2.10191 A34 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A35 2.10011 0.00000 0.00000 -0.00000 -0.00000 2.10011 A36 2.06113 -0.00000 0.00000 -0.00001 -0.00001 2.06112 A37 2.09830 0.00000 0.00000 0.00001 0.00001 2.09831 A38 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A39 2.06016 0.00000 0.00000 0.00000 0.00000 2.06017 A40 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A41 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 A42 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A43 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A44 2.11454 -0.00000 0.00000 -0.00000 -0.00000 2.11454 A45 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A46 2.09308 0.00000 0.00000 -0.00000 -0.00000 2.09308 A47 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A48 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A49 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A51 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A52 2.09663 0.00000 0.00000 -0.00000 -0.00000 2.09663 A53 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09185 A54 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A55 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A56 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 D1 1.45032 -0.00000 0.00000 -0.00003 -0.00003 1.45030 D2 -0.97640 0.00000 0.00000 0.00020 0.00020 -0.97620 D3 -2.66384 -0.00000 0.00000 -0.00003 -0.00003 -2.66386 D4 1.19262 0.00000 0.00000 0.00020 0.00020 1.19282 D5 -0.65926 -0.00000 0.00000 -0.00004 -0.00004 -0.65930 D6 -3.08599 0.00000 0.00000 0.00019 0.00019 -3.08580 D7 -3.02593 0.00000 0.00000 0.00005 0.00005 -3.02589 D8 0.13069 0.00000 0.00000 0.00005 0.00005 0.13074 D9 1.06733 -0.00000 0.00000 0.00004 0.00004 1.06737 D10 -2.05923 -0.00000 0.00000 0.00004 0.00004 -2.05919 D11 -0.95109 0.00000 0.00000 0.00006 0.00006 -0.95103 D12 2.20554 0.00000 0.00000 0.00006 0.00006 2.20560 D13 -2.62960 0.00000 0.00000 0.00011 0.00011 -2.62949 D14 0.57071 0.00000 0.00000 0.00030 0.00030 0.57101 D15 -0.09062 -0.00000 0.00000 -0.00008 -0.00008 -0.09070 D16 3.10969 0.00000 0.00000 0.00011 0.00011 3.10980 D17 2.80757 0.00000 0.00000 -0.00008 -0.00008 2.80749 D18 0.16509 0.00000 0.00000 0.00007 0.00007 0.16516 D19 0.03271 0.00000 0.00000 0.00005 0.00005 0.03276 D20 3.10114 -0.00000 0.00000 -0.00029 -0.00029 3.10085 D21 3.01221 -0.00000 0.00000 -0.00046 -0.00046 3.01175 D22 -0.20255 -0.00000 0.00000 -0.00081 -0.00081 -0.20335 D23 0.02642 -0.00000 0.00000 -0.00003 -0.00003 0.02639 D24 -3.08445 0.00000 0.00000 0.00012 0.00012 -3.08433 D25 -0.71163 0.00000 0.00000 0.00094 0.00094 -0.71069 D26 2.41007 0.00000 0.00000 0.00094 0.00094 2.41101 D27 2.35640 -0.00000 0.00000 0.00060 0.00060 2.35699 D28 -0.80508 -0.00000 0.00000 0.00059 0.00059 -0.80449 D29 -0.14743 -0.00000 0.00000 -0.00005 -0.00005 -0.14748 D30 3.11831 0.00000 0.00000 0.00001 0.00001 3.11832 D31 -0.02793 0.00000 0.00000 0.00001 0.00001 -0.02793 D32 -0.00400 0.00000 0.00000 0.00001 0.00001 -0.00399 D33 3.13294 0.00000 0.00000 0.00001 0.00001 3.13295 D34 -3.10585 -0.00000 0.00000 -0.00001 -0.00001 -3.10586 D35 0.04170 -0.00000 0.00000 -0.00002 -0.00002 0.04168 D36 0.01600 -0.00000 0.00000 -0.00002 -0.00002 0.01598 D37 -3.11964 -0.00000 0.00000 -0.00002 -0.00002 -3.11966 D38 -0.00784 0.00000 0.00000 -0.00000 -0.00000 -0.00784 D39 3.13598 0.00000 0.00000 -0.00000 -0.00000 3.13597 D40 3.13845 -0.00000 0.00000 0.00000 0.00000 3.13846 D41 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D42 0.00776 -0.00000 0.00000 -0.00001 -0.00001 0.00775 D43 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D44 -3.13607 -0.00000 0.00000 -0.00001 -0.00001 -3.13607 D45 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D46 0.00427 -0.00000 0.00000 0.00000 0.00000 0.00427 D47 3.13617 0.00000 0.00000 0.00001 0.00001 3.13618 D48 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D49 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D50 -0.01628 0.00000 0.00000 0.00001 0.00001 -0.01627 D51 3.11930 0.00000 0.00000 0.00001 0.00001 3.11931 D52 3.13496 0.00000 0.00000 0.00001 0.00001 3.13496 D53 -0.01265 0.00000 0.00000 0.00001 0.00001 -0.01265 D54 -3.13465 -0.00000 0.00000 -0.00008 -0.00008 -3.13473 D55 0.00640 -0.00000 0.00000 -0.00008 -0.00008 0.00631 D56 -0.00832 -0.00000 0.00000 -0.00008 -0.00008 -0.00840 D57 3.13272 -0.00000 0.00000 -0.00008 -0.00008 3.13264 D58 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D59 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D60 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D61 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D62 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D63 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00282 D64 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D65 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D66 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D67 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D68 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D70 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D71 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D72 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D73 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D74 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D75 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D76 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D77 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D78 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D79 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D80 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D81 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002258 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-4.395880D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085868 0.244660 -0.154112 2 7 0 0.217217 0.473443 1.240396 3 6 0 1.992391 1.033074 2.286517 4 6 0 1.896949 0.529659 3.408052 5 7 0 -0.018272 -0.545339 3.238779 6 7 0 -0.250178 -0.281750 2.135667 7 6 0 2.329378 0.202745 4.743079 8 6 0 3.663904 -0.169275 4.964765 9 6 0 4.110802 -0.462003 6.246104 10 6 0 3.240048 -0.380405 7.328697 11 6 0 1.914581 -0.012208 7.118253 12 6 0 1.457610 0.268037 5.837511 13 1 0 0.422178 0.534027 5.673089 14 1 0 1.229183 0.048702 7.955395 15 1 0 3.590947 -0.606459 8.328538 16 1 0 5.143409 -0.752847 6.399506 17 1 0 4.341715 -0.229804 4.122570 18 1 0 2.378229 1.637904 1.499717 19 6 0 0.270079 -1.155759 -0.676865 20 6 0 0.126436 -1.418152 -2.142971 21 6 0 0.442935 -2.696546 -2.616636 22 6 0 0.329515 -2.994085 -3.965814 23 6 0 -0.103946 -2.018409 -4.861355 24 6 0 -0.422883 -0.745151 -4.401733 25 6 0 -0.308228 -0.445062 -3.049350 26 1 0 -0.563152 0.551423 -2.712179 27 1 0 -0.761166 0.014541 -5.095844 28 1 0 -0.193145 -2.251141 -5.915862 29 1 0 0.577748 -3.986197 -4.323164 30 1 0 0.776710 -3.440831 -1.905234 31 8 0 0.639470 -2.016551 0.089689 32 1 0 -1.143552 0.443988 -0.366908 33 1 0 0.483225 0.994042 -0.708538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445287 0.000000 3 C 3.301125 2.135134 0.000000 4 C 4.086783 2.742880 1.233035 0.000000 5 N 3.484304 2.255417 2.727811 2.202804 0.000000 6 N 2.355248 1.261064 2.603964 2.624404 1.157633 7 C 5.460554 4.099182 2.614900 1.440891 2.886869 8 C 6.358854 5.115042 3.378255 2.456419 4.083977 9 C 7.685972 6.410317 4.732995 3.733507 5.108836 10 C 8.212482 6.850837 5.383136 4.243064 5.231758 11 C 7.546858 6.137272 4.944122 3.749603 4.366975 12 C 6.187279 4.765945 3.671625 2.482687 3.097293 13 H 5.856459 4.437842 3.766097 2.702843 2.699054 14 H 8.217777 6.804094 5.804106 4.621208 4.914825 15 H 9.284326 7.924013 6.461382 5.326497 6.239859 16 H 8.443356 7.237925 5.480429 4.597077 6.056088 17 H 6.174028 5.080647 3.238098 2.657857 4.459836 18 H 3.278422 2.468439 1.064775 2.258668 3.678873 19 C 1.536600 2.516542 4.066815 4.708916 3.973415 20 C 2.601072 3.877312 5.395429 6.143495 5.453987 21 C 3.872254 4.997647 6.352306 6.987089 6.255101 22 C 5.019072 6.256276 7.620683 8.321509 7.617314 23 C 5.223020 6.598775 8.049736 8.881403 8.233434 24 C 4.374425 5.807609 7.329961 8.246181 7.653826 25 C 2.984554 4.418333 5.995766 6.892817 6.295609 26 H 2.620231 4.029629 5.634692 6.596196 6.075663 27 H 4.992965 6.427734 7.944731 8.924526 8.386376 28 H 6.279992 7.668363 9.101740 9.951719 9.313850 29 H 5.976749 7.139438 8.419156 9.050135 8.329329 30 H 4.170528 5.052678 6.250158 6.726866 5.956235 31 O 2.387180 2.775336 3.994578 4.367604 3.537492 32 H 1.097137 2.106178 4.149919 4.847918 3.904612 33 H 1.092167 2.034730 3.354021 4.377279 4.266439 6 7 8 9 10 6 N 0.000000 7 C 3.699654 0.000000 8 C 4.830784 1.403033 0.000000 9 C 5.995525 2.423725 1.388250 0.000000 10 C 6.257713 2.802642 2.410893 1.391718 0.000000 11 C 5.439209 2.420685 2.778905 2.405483 1.391660 12 C 4.113691 1.400722 2.412604 2.781965 2.412715 13 H 3.692006 2.147575 3.391923 3.863466 3.393761 14 H 6.013896 3.398990 3.862544 3.389133 2.149526 15 H 7.294609 3.886113 3.392848 2.151197 1.083472 16 H 6.891518 3.402304 2.141956 1.083697 2.150556 17 H 5.003595 2.149798 1.082767 2.148635 3.393464 18 H 3.316327 3.547036 4.114051 5.471710 6.228428 19 C 2.990802 5.955002 6.657266 7.947324 8.573851 20 C 4.442971 7.409315 8.036994 9.336272 10.024171 21 C 5.375503 8.132033 8.616227 9.848583 10.587634 22 C 6.702304 9.490205 9.942481 11.180020 11.952762 23 C 7.210803 10.153805 10.684972 11.981742 12.746087 24 C 6.556079 9.596929 10.235465 11.576308 12.294434 25 C 5.187913 8.252186 8.948738 10.292403 10.968058 26 H 4.928868 8.004323 8.793343 10.154985 10.777376 27 H 7.255595 10.314616 10.992310 12.353257 13.058902 28 H 8.289082 11.224871 11.730262 13.024531 13.809592 29 H 7.491655 10.139636 10.505183 11.688107 12.484208 30 H 5.230982 7.738636 8.138541 9.296983 10.034925 31 O 2.826134 5.425413 6.027105 7.236588 7.864046 32 H 2.754577 6.183155 7.205169 8.494762 8.894825 33 H 3.202347 5.809867 6.607298 7.977870 8.607341 11 12 13 14 15 11 C 0.000000 12 C 1.388402 0.000000 13 H 2.148055 1.081622 0.000000 14 H 1.083645 2.141429 2.468951 0.000000 15 H 2.151308 3.394271 4.288731 2.479193 0.000000 16 H 3.389760 3.865637 4.947095 4.287707 2.480470 17 H 3.861664 3.392186 4.283727 4.945298 4.289019 18 H 5.874163 4.641178 4.739379 6.746974 7.289763 19 C 8.048352 6.773074 6.572704 8.768497 9.613906 20 C 9.536478 8.264584 8.061592 10.263757 11.059574 21 C 10.204875 9.016148 8.896998 10.950909 11.579088 22 C 11.587087 10.393230 10.264727 12.336255 12.941746 23 C 12.313014 11.051336 10.852016 13.050642 13.770225 24 C 11.777565 10.459681 10.190803 12.492324 13.348778 25 C 10.416736 9.088619 8.807556 11.122583 12.028547 26 H 10.153533 8.789823 8.442979 10.828774 11.853044 27 H 12.503780 11.159099 10.846202 13.202178 14.125883 28 H 13.391919 12.133138 11.934805 14.132377 14.829945 29 H 12.185473 11.050429 10.971860 12.940935 13.437543 30 H 9.719749 8.612167 8.564821 10.469650 10.985612 31 O 7.419165 6.239083 6.142232 8.153672 8.864435 32 H 8.098637 6.729920 6.240287 8.662959 9.956389 33 H 8.019974 6.657873 6.398477 8.747220 9.689596 16 17 18 19 20 16 H 0.000000 17 H 2.469964 0.000000 18 H 6.113088 3.771336 0.000000 19 C 8.601553 6.361619 4.121451 0.000000 20 C 9.929076 7.644459 5.261105 1.496312 0.000000 21 C 10.351967 8.167142 6.283087 2.483267 1.399579 22 C 11.646312 9.442508 7.451482 3.768310 2.418173 23 C 12.487729 10.182039 7.745518 4.288824 2.793384 24 C 12.151149 9.779097 6.953581 3.810963 2.420060 25 C 10.913109 8.550131 5.678891 2.543268 1.399057 26 H 10.829993 8.448777 5.250927 2.784106 2.163044 27 H 12.945886 10.539368 7.482816 4.686197 3.399987 28 H 13.505258 11.199147 8.759421 5.372293 3.876946 29 H 12.094439 9.980399 8.293262 4.626179 3.398791 30 H 9.760226 7.704179 6.320767 2.643315 2.137897 31 O 7.854693 5.758751 4.285616 1.210380 2.367711 32 H 9.313573 7.120222 4.160849 2.157224 2.869640 33 H 8.677166 6.302805 2.980266 2.160573 2.829059 21 22 23 24 25 21 C 0.000000 22 C 1.386245 0.000000 23 C 2.407844 1.393494 0.000000 24 C 2.782833 2.411190 1.390740 0.000000 25 C 2.412606 2.782830 2.408426 1.390015 0.000000 26 H 3.401565 3.865111 3.381400 2.134332 1.082430 27 H 3.866048 3.393875 2.149374 1.083216 2.145817 28 H 3.389377 2.151239 1.083562 2.147877 3.389994 29 H 2.143271 1.083331 2.150941 3.392907 3.866160 30 H 1.082339 2.155355 3.396688 3.865000 3.385368 31 O 2.797359 4.183151 5.006547 4.787267 3.636107 32 H 4.176263 5.190607 5.229171 4.267696 2.946807 33 H 4.154865 5.151566 5.163867 4.181569 2.859514 26 27 28 29 30 26 H 0.000000 27 H 2.451390 0.000000 28 H 4.272571 2.475559 0.000000 29 H 4.948427 4.289013 2.478182 0.000000 30 H 4.287713 4.948197 4.294313 2.486644 0.000000 31 O 3.986384 5.742549 6.067531 4.832866 2.455020 32 H 2.418409 4.763768 6.241625 6.183961 4.598442 33 H 2.303344 4.664375 6.172918 6.154449 4.602859 31 32 33 31 O 0.000000 32 H 3.072767 0.000000 33 H 3.118533 1.750907 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554431 -1.315468 -0.253643 2 7 0 0.112017 -1.373019 -0.183041 3 6 0 -1.451783 -0.643566 -1.440509 4 6 0 -2.408600 -0.420486 -0.695450 5 7 0 -1.555415 -0.931444 1.270089 6 7 0 -0.488616 -1.204324 0.912890 7 6 0 -3.739466 0.018989 -0.361050 8 6 0 -4.250625 1.184191 -0.952253 9 6 0 -5.540003 1.612389 -0.666965 10 6 0 -6.344929 0.883604 0.203578 11 6 0 -5.846268 -0.273425 0.794627 12 6 0 -4.552708 -0.699441 0.524681 13 1 0 -4.159628 -1.587532 1.000799 14 1 0 -6.465078 -0.843609 1.477454 15 1 0 -7.352015 1.217495 0.423134 16 1 0 -5.917830 2.517425 -1.128003 17 1 0 -3.625030 1.749279 -1.631731 18 1 0 -0.907633 -0.765949 -2.347520 19 6 0 2.181248 -0.016381 0.276089 20 6 0 3.653909 0.179352 0.097467 21 6 0 4.225033 1.359248 0.587862 22 6 0 5.584258 1.593000 0.448066 23 6 0 6.393162 0.649614 -0.182428 24 6 0 5.836858 -0.527221 -0.672065 25 6 0 4.473843 -0.762212 -0.533821 26 1 0 4.061293 -1.685280 -0.920344 27 1 0 6.463884 -1.262522 -1.161480 28 1 0 7.455700 0.832067 -0.291198 29 1 0 6.017058 2.509734 0.830018 30 1 0 3.580320 2.079046 1.075400 31 8 0 1.493452 0.808685 0.833960 32 1 0 2.010244 -2.166798 0.267108 33 1 0 1.805045 -1.434447 -1.309988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2347504 0.1119562 0.1089362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.5971300451 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.72D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000005 -0.000001 -0.000004 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) = -857.082971764 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0041 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 -0.000001900 -0.000003629 -0.000012316 2 7 0.000001456 0.000006088 0.000010709 3 6 0.000002271 -0.000008682 -0.000000887 4 6 0.000002235 0.000005843 0.000006732 5 7 -0.000000341 0.000001297 0.000001197 6 7 -0.000000317 -0.000001362 -0.000004382 7 6 0.000001183 -0.000000577 -0.000000654 8 6 -0.000000220 -0.000000751 -0.000000164 9 6 -0.000000074 -0.000000076 0.000000138 10 6 -0.000000050 0.000000031 0.000000011 11 6 -0.000000074 -0.000000358 -0.000000073 12 6 -0.000000109 0.000000168 0.000000211 13 1 0.000000226 0.000000261 0.000000056 14 1 -0.000000075 -0.000000070 0.000000002 15 1 -0.000000049 0.000000040 0.000000031 16 1 -0.000000022 0.000000068 0.000000047 17 1 0.000000021 0.000000334 -0.000000068 18 1 -0.000001218 0.000003337 0.000002451 19 6 0.000000549 -0.000000635 -0.000000137 20 6 0.000000585 0.000000075 -0.000000252 21 6 0.000000750 0.000000348 0.000000146 22 6 0.000000071 0.000000076 -0.000000191 23 6 0.000000124 -0.000000065 -0.000000005 24 6 0.000000094 -0.000000072 0.000000064 25 6 -0.000000659 -0.000000118 0.000000150 26 1 -0.000000015 0.000000052 0.000000226 27 1 0.000000018 -0.000000012 0.000000007 28 1 0.000000102 0.000000007 0.000000002 29 1 0.000000143 0.000000030 -0.000000016 30 1 0.000000028 -0.000000111 -0.000000052 31 8 -0.000001696 -0.000000663 -0.000000823 32 1 -0.000001783 -0.000001091 -0.000001062 33 1 -0.000001255 0.000000216 -0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012316 RMS 0.000002355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016659 RMS 0.000001621 Search for a saddle point. Step number 40 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07291 0.00123 0.00192 0.00267 0.00357 Eigenvalues --- 0.00397 0.00500 0.00762 0.01455 0.01491 Eigenvalues --- 0.01580 0.01689 0.01700 0.01752 0.01780 Eigenvalues --- 0.02143 0.02170 0.02268 0.02311 0.02344 Eigenvalues --- 0.02451 0.02500 0.02624 0.02697 0.02794 Eigenvalues --- 0.02815 0.02828 0.02846 0.03109 0.03415 Eigenvalues --- 0.04614 0.05259 0.05403 0.09922 0.10739 Eigenvalues --- 0.10880 0.10941 0.10972 0.11396 0.11530 Eigenvalues --- 0.11872 0.12127 0.12390 0.12433 0.12740 Eigenvalues --- 0.12796 0.14290 0.17542 0.17959 0.18602 Eigenvalues --- 0.19179 0.19297 0.19411 0.19596 0.19669 Eigenvalues --- 0.20272 0.21171 0.23364 0.23950 0.26777 Eigenvalues --- 0.28448 0.29627 0.31625 0.31918 0.32067 Eigenvalues --- 0.33301 0.34258 0.35335 0.35488 0.35566 Eigenvalues --- 0.35588 0.35672 0.35750 0.35812 0.36245 Eigenvalues --- 0.36437 0.36924 0.38133 0.40925 0.41215 Eigenvalues --- 0.41714 0.41852 0.45509 0.45527 0.45872 Eigenvalues --- 0.45970 0.47157 0.50449 0.50464 0.69301 Eigenvalues --- 0.79450 0.82027 0.83281 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A15 1 -0.74907 -0.52528 -0.23801 -0.12293 0.12150 A9 R6 A14 A16 A7 1 0.11396 0.10917 -0.10586 0.07991 -0.06902 RFO step: Lambda0=2.644085853D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015591 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73120 0.00002 0.00000 0.00001 0.00001 2.73121 R2 2.90375 0.00000 0.00000 -0.00000 -0.00000 2.90375 R3 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R4 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R5 4.03482 0.00001 0.00000 0.00003 0.00003 4.03485 R6 2.38307 -0.00000 0.00000 0.00001 0.00001 2.38308 R7 2.33010 0.00000 0.00000 0.00001 0.00001 2.33010 R8 2.01213 -0.00000 0.00000 0.00000 0.00000 2.01213 R9 4.16270 0.00000 0.00000 -0.00012 -0.00012 4.16258 R10 2.72289 0.00000 0.00000 0.00000 0.00000 2.72289 R11 2.18761 0.00000 0.00000 0.00001 0.00001 2.18762 R12 2.65135 0.00000 0.00000 0.00000 0.00000 2.65135 R13 2.64698 0.00000 0.00000 -0.00000 -0.00000 2.64698 R14 2.62341 0.00000 0.00000 -0.00000 -0.00000 2.62341 R15 2.04613 0.00000 0.00000 0.00000 0.00000 2.04613 R16 2.62997 -0.00000 0.00000 0.00000 0.00000 2.62997 R17 2.04789 0.00000 0.00000 0.00000 0.00000 2.04789 R18 2.62986 0.00000 0.00000 -0.00000 -0.00000 2.62986 R19 2.04747 0.00000 0.00000 0.00000 0.00000 2.04747 R20 2.62370 0.00000 0.00000 0.00000 0.00000 2.62370 R21 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R22 2.04397 -0.00000 0.00000 -0.00000 -0.00000 2.04397 R23 2.82762 -0.00000 0.00000 0.00000 0.00000 2.82762 R24 2.28729 -0.00000 0.00000 -0.00000 -0.00000 2.28729 R25 2.64482 -0.00000 0.00000 -0.00000 -0.00000 2.64482 R26 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R27 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R28 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R29 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R30 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 R31 2.62812 0.00000 0.00000 0.00000 0.00000 2.62812 R32 2.04764 -0.00000 0.00000 -0.00000 -0.00000 2.04764 R33 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R34 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 A1 2.00859 0.00000 0.00000 0.00001 0.00001 2.00859 A2 1.93965 0.00000 0.00000 -0.00000 -0.00000 1.93965 A3 1.84618 0.00000 0.00000 0.00001 0.00001 1.84619 A4 1.89960 -0.00000 0.00000 -0.00001 -0.00001 1.89959 A5 1.90915 -0.00000 0.00000 0.00000 0.00000 1.90915 A6 1.85377 -0.00000 0.00000 -0.00000 -0.00000 1.85377 A7 2.33033 0.00000 0.00000 -0.00001 -0.00001 2.33032 A8 2.10885 -0.00000 0.00000 -0.00002 -0.00002 2.10883 A9 1.68834 -0.00000 0.00000 -0.00003 -0.00003 1.68831 A10 1.84864 0.00000 0.00000 0.00000 0.00000 1.84865 A11 1.65903 -0.00000 0.00000 0.00001 0.00001 1.65903 A12 2.77090 -0.00000 0.00000 -0.00003 -0.00003 2.77087 A13 1.76873 -0.00000 0.00000 0.00000 0.00000 1.76873 A14 2.71929 0.00000 0.00000 -0.00004 -0.00004 2.71925 A15 1.79406 0.00000 0.00000 0.00003 0.00003 1.79408 A16 1.70750 0.00000 0.00000 0.00004 0.00004 1.70754 A17 2.40180 -0.00000 0.00000 -0.00002 -0.00002 2.40178 A18 2.08520 -0.00000 0.00000 -0.00001 -0.00001 2.08519 A19 2.12536 0.00000 0.00000 0.00001 0.00001 2.12537 A20 2.07246 -0.00000 0.00000 -0.00000 -0.00000 2.07246 A21 2.10359 0.00000 0.00000 0.00000 0.00000 2.10359 A22 2.07986 -0.00000 0.00000 -0.00000 -0.00000 2.07986 A23 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A24 2.09925 -0.00000 0.00000 -0.00000 -0.00000 2.09925 A25 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A26 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A27 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A28 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A29 2.09810 0.00000 0.00000 -0.00000 -0.00000 2.09810 A30 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A31 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A32 2.08645 -0.00000 0.00000 0.00000 0.00000 2.08645 A33 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A34 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A35 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A36 2.06112 -0.00000 0.00000 -0.00000 -0.00000 2.06112 A37 2.09831 0.00000 0.00000 0.00001 0.00001 2.09832 A38 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A39 2.06017 0.00000 0.00000 -0.00000 -0.00000 2.06017 A40 2.14436 -0.00000 0.00000 0.00000 0.00000 2.14436 A41 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 A42 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A43 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A44 2.11454 -0.00000 0.00000 -0.00000 -0.00000 2.11454 A45 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A46 2.09308 -0.00000 0.00000 -0.00000 -0.00000 2.09308 A47 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A48 2.09435 0.00000 0.00000 -0.00000 -0.00000 2.09435 A49 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A50 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A51 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A52 2.09663 0.00000 0.00000 -0.00000 -0.00000 2.09663 A53 2.09185 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A54 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A55 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A56 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 D1 1.45030 -0.00000 0.00000 -0.00012 -0.00012 1.45017 D2 -0.97620 0.00000 0.00000 0.00002 0.00002 -0.97618 D3 -2.66386 -0.00000 0.00000 -0.00013 -0.00013 -2.66400 D4 1.19282 -0.00000 0.00000 0.00001 0.00001 1.19283 D5 -0.65930 -0.00000 0.00000 -0.00013 -0.00013 -0.65944 D6 -3.08580 -0.00000 0.00000 0.00001 0.00001 -3.08579 D7 -3.02589 0.00000 0.00000 0.00005 0.00005 -3.02584 D8 0.13074 0.00000 0.00000 0.00005 0.00005 0.13078 D9 1.06737 -0.00000 0.00000 0.00005 0.00005 1.06743 D10 -2.05919 -0.00000 0.00000 0.00005 0.00005 -2.05914 D11 -0.95103 0.00000 0.00000 0.00006 0.00006 -0.95096 D12 2.20560 0.00000 0.00000 0.00006 0.00006 2.20566 D13 -2.62949 0.00000 0.00000 0.00009 0.00009 -2.62940 D14 0.57101 0.00000 0.00000 0.00023 0.00023 0.57124 D15 -0.09070 -0.00000 0.00000 -0.00003 -0.00003 -0.09073 D16 3.10980 0.00000 0.00000 0.00011 0.00011 3.10991 D17 2.80749 0.00000 0.00000 -0.00006 -0.00006 2.80743 D18 0.16516 -0.00000 0.00000 0.00003 0.00003 0.16520 D19 0.03276 -0.00000 0.00000 0.00002 0.00002 0.03278 D20 3.10085 -0.00000 0.00000 -0.00017 -0.00017 3.10068 D21 3.01175 -0.00000 0.00000 -0.00035 -0.00035 3.01140 D22 -0.20335 -0.00000 0.00000 -0.00054 -0.00054 -0.20389 D23 0.02639 0.00000 0.00000 -0.00000 -0.00000 0.02638 D24 -3.08433 0.00000 0.00000 0.00008 0.00008 -3.08426 D25 -0.71069 -0.00000 0.00000 0.00033 0.00033 -0.71037 D26 2.41101 0.00000 0.00000 0.00033 0.00033 2.41134 D27 2.35699 -0.00000 0.00000 0.00014 0.00014 2.35713 D28 -0.80449 -0.00000 0.00000 0.00014 0.00014 -0.80435 D29 -0.14748 -0.00000 0.00000 -0.00003 -0.00003 -0.14751 D30 3.11832 0.00000 0.00000 0.00001 0.00001 3.11833 D31 -0.02793 0.00000 0.00000 0.00001 0.00001 -0.02792 D32 -0.00399 0.00000 0.00000 0.00000 0.00000 -0.00399 D33 3.13295 0.00000 0.00000 0.00000 0.00000 3.13296 D34 -3.10586 -0.00000 0.00000 -0.00001 -0.00001 -3.10587 D35 0.04168 -0.00000 0.00000 -0.00002 -0.00002 0.04167 D36 0.01598 -0.00000 0.00000 -0.00001 -0.00001 0.01598 D37 -3.11966 -0.00000 0.00000 -0.00001 -0.00001 -3.11967 D38 -0.00784 0.00000 0.00000 0.00000 0.00000 -0.00784 D39 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D40 3.13846 -0.00000 0.00000 0.00000 0.00000 3.13846 D41 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00091 D42 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D43 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D44 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13608 D45 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D46 0.00427 -0.00000 0.00000 -0.00000 -0.00000 0.00427 D47 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D48 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D49 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D50 -0.01627 0.00000 0.00000 0.00001 0.00001 -0.01626 D51 3.11931 0.00000 0.00000 0.00001 0.00001 3.11932 D52 3.13496 0.00000 0.00000 0.00000 0.00000 3.13497 D53 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01264 D54 -3.13473 -0.00000 0.00000 -0.00011 -0.00011 -3.13484 D55 0.00631 -0.00000 0.00000 -0.00012 -0.00012 0.00619 D56 -0.00840 -0.00000 0.00000 -0.00011 -0.00011 -0.00851 D57 3.13264 -0.00000 0.00000 -0.00012 -0.00012 3.13253 D58 -3.14023 0.00000 0.00000 -0.00000 -0.00000 -3.14023 D59 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D60 0.00189 0.00000 0.00000 0.00000 0.00000 0.00190 D61 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D62 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 D63 -0.00282 -0.00000 0.00000 -0.00000 -0.00000 -0.00282 D64 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D65 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D66 -0.00164 -0.00000 0.00000 -0.00001 -0.00001 -0.00165 D67 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D68 3.14040 -0.00000 0.00000 -0.00001 -0.00001 3.14040 D69 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00063 D70 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D71 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14098 D72 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D73 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D74 0.00103 0.00000 0.00000 0.00000 0.00000 0.00104 D75 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D76 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D77 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D78 -0.00077 -0.00000 0.00000 -0.00001 -0.00001 -0.00077 D79 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D80 3.14059 -0.00000 0.00000 -0.00001 -0.00001 3.14058 D81 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000602 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.426916D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4453 -DE/DX = 0.0 ! ! R2 R(1,19) 1.5366 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1351 -DE/DX = 0.0 ! ! R6 R(2,6) 1.2611 -DE/DX = 0.0 ! ! R7 R(3,4) 1.233 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0648 -DE/DX = 0.0 ! ! R9 R(4,5) 2.2028 -DE/DX = 0.0 ! ! R10 R(4,7) 1.4409 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1576 -DE/DX = 0.0 ! ! R12 R(7,8) 1.403 -DE/DX = 0.0 ! ! R13 R(7,12) 1.4007 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3882 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0828 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3917 -DE/DX = 0.0 ! ! R17 R(9,16) 1.0837 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3917 -DE/DX = 0.0 ! ! R19 R(10,15) 1.0835 -DE/DX = 0.0 ! ! R20 R(11,12) 1.3884 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0816 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4963 -DE/DX = 0.0 ! ! R24 R(19,31) 1.2104 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3996 -DE/DX = 0.0 ! ! R26 R(20,25) 1.3991 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3862 -DE/DX = 0.0 ! ! R28 R(21,30) 1.0823 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3935 -DE/DX = 0.0 ! ! R30 R(22,29) 1.0833 -DE/DX = 0.0 ! ! R31 R(23,24) 1.3907 -DE/DX = 0.0 ! ! R32 R(23,28) 1.0836 -DE/DX = 0.0 ! ! R33 R(24,25) 1.39 -DE/DX = 0.0 ! ! R34 R(24,27) 1.0832 -DE/DX = 0.0 ! ! R35 R(25,26) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,19) 115.0835 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.1338 -DE/DX = 0.0 ! ! A3 A(2,1,33) 105.7785 -DE/DX = 0.0 ! ! A4 A(19,1,32) 108.839 -DE/DX = 0.0 ! ! A5 A(19,1,33) 109.386 -DE/DX = 0.0 ! ! A6 A(32,1,33) 106.2132 -DE/DX = 0.0 ! ! A7 A(1,2,3) 133.5181 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.8285 -DE/DX = 0.0 ! ! A9 A(3,2,6) 96.735 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.9194 -DE/DX = 0.0 ! ! A11 A(2,3,18) 95.0552 -DE/DX = 0.0 ! ! A12 A(4,3,18) 158.7611 -DE/DX = 0.0 ! ! A13 A(3,4,5) 101.3409 -DE/DX = 0.0 ! ! A14 A(3,4,7) 155.8036 -DE/DX = 0.0 ! ! A15 A(5,4,7) 102.7918 -DE/DX = 0.0 ! ! A16 A(4,5,6) 97.8326 -DE/DX = 0.0 ! ! A17 A(2,6,5) 137.6128 -DE/DX = 0.0 ! ! A18 A(4,7,8) 119.473 -DE/DX = 0.0 ! ! A19 A(4,7,12) 121.7741 -DE/DX = 0.0 ! ! A20 A(8,7,12) 118.7433 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.5269 -DE/DX = 0.0 ! ! A22 A(7,8,17) 119.167 -DE/DX = 0.0 ! ! A23 A(9,8,17) 120.3055 -DE/DX = 0.0 ! ! A24 A(8,9,10) 120.2784 -DE/DX = 0.0 ! ! A25 A(8,9,16) 119.6027 -DE/DX = 0.0 ! ! A26 A(10,9,16) 120.1188 -DE/DX = 0.0 ! ! A27 A(9,10,11) 119.5901 -DE/DX = 0.0 ! ! A28 A(9,10,15) 120.197 -DE/DX = 0.0 ! ! A29 A(11,10,15) 120.2124 -DE/DX = 0.0 ! ! A30 A(10,11,12) 120.4226 -DE/DX = 0.0 ! ! A31 A(10,11,14) 120.0305 -DE/DX = 0.0 ! ! A32 A(12,11,14) 119.5446 -DE/DX = 0.0 ! ! A33 A(7,12,11) 120.4307 -DE/DX = 0.0 ! ! A34 A(7,12,13) 119.2408 -DE/DX = 0.0 ! ! A35 A(11,12,13) 120.3276 -DE/DX = 0.0 ! ! A36 A(1,19,20) 118.0937 -DE/DX = 0.0 ! ! A37 A(1,19,31) 120.2243 -DE/DX = 0.0 ! ! A38 A(20,19,31) 121.6762 -DE/DX = 0.0 ! ! A39 A(19,20,21) 118.0388 -DE/DX = 0.0 ! ! A40 A(19,20,25) 122.8627 -DE/DX = 0.0 ! ! A41 A(21,20,25) 119.0985 -DE/DX = 0.0 ! ! A42 A(20,21,22) 120.4598 -DE/DX = 0.0 ! ! A43 A(20,21,30) 118.3861 -DE/DX = 0.0 ! ! A44 A(22,21,30) 121.154 -DE/DX = 0.0 ! ! A45 A(21,22,23) 120.0426 -DE/DX = 0.0 ! ! A46 A(21,22,29) 119.9245 -DE/DX = 0.0 ! ! A47 A(23,22,29) 120.0329 -DE/DX = 0.0 ! ! A48 A(22,23,24) 119.9976 -DE/DX = 0.0 ! ! A49 A(22,23,28) 120.0429 -DE/DX = 0.0 ! ! A50 A(24,23,28) 119.9595 -DE/DX = 0.0 ! ! A51 A(23,24,25) 120.0182 -DE/DX = 0.0 ! ! A52 A(23,24,27) 120.1279 -DE/DX = 0.0 ! ! A53 A(25,24,27) 119.8539 -DE/DX = 0.0 ! ! A54 A(20,25,24) 120.3831 -DE/DX = 0.0 ! ! A55 A(20,25,26) 120.7755 -DE/DX = 0.0 ! ! A56 A(24,25,26) 118.8411 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 83.0959 -DE/DX = 0.0 ! ! D2 D(19,1,2,6) -55.9322 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -152.6282 -DE/DX = 0.0 ! ! D4 D(32,1,2,6) 68.3437 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) -37.7752 -DE/DX = 0.0 ! ! D6 D(33,1,2,6) -176.8033 -DE/DX = 0.0 ! ! D7 D(2,1,19,20) -173.3706 -DE/DX = 0.0 ! ! D8 D(2,1,19,31) 7.4907 -DE/DX = 0.0 ! ! D9 D(32,1,19,20) 61.1558 -DE/DX = 0.0 ! ! D10 D(32,1,19,31) -117.9828 -DE/DX = 0.0 ! ! D11 D(33,1,19,20) -54.4899 -DE/DX = 0.0 ! ! D12 D(33,1,19,31) 126.3714 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -150.6585 -DE/DX = 0.0 ! ! D14 D(1,2,3,18) 32.7167 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -5.1968 -DE/DX = 0.0 ! ! D16 D(6,2,3,18) 178.1785 -DE/DX = 0.0 ! ! D17 D(1,2,6,5) 160.8573 -DE/DX = 0.0 ! ! D18 D(3,2,6,5) 9.4632 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.877 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) 177.6654 -DE/DX = 0.0 ! ! D21 D(18,3,4,5) 172.5603 -DE/DX = 0.0 ! ! D22 D(18,3,4,7) -11.6513 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.5119 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) -176.7193 -DE/DX = 0.0 ! ! D25 D(3,4,7,8) -40.7197 -DE/DX = 0.0 ! ! D26 D(3,4,7,12) 138.1406 -DE/DX = 0.0 ! ! D27 D(5,4,7,8) 135.0459 -DE/DX = 0.0 ! ! D28 D(5,4,7,12) -46.0938 -DE/DX = 0.0 ! ! D29 D(4,5,6,2) -8.45 -DE/DX = 0.0 ! ! D30 D(4,7,8,9) 178.6665 -DE/DX = 0.0 ! ! D31 D(4,7,8,17) -1.6 -DE/DX = 0.0 ! ! D32 D(12,7,8,9) -0.2285 -DE/DX = 0.0 ! ! D33 D(12,7,8,17) 179.505 -DE/DX = 0.0 ! ! D34 D(4,7,12,11) -177.9526 -DE/DX = 0.0 ! ! D35 D(4,7,12,13) 2.3883 -DE/DX = 0.0 ! ! D36 D(8,7,12,11) 0.9157 -DE/DX = 0.0 ! ! D37 D(8,7,12,13) -178.7433 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) -0.4493 -DE/DX = 0.0 ! ! D39 D(7,8,9,16) 179.678 -DE/DX = 0.0 ! ! D40 D(17,8,9,10) 179.8203 -DE/DX = 0.0 ! ! D41 D(17,8,9,16) -0.0524 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 0.4442 -DE/DX = 0.0 ! ! D43 D(8,9,10,15) -179.8276 -DE/DX = 0.0 ! ! D44 D(16,9,10,11) -179.6838 -DE/DX = 0.0 ! ! D45 D(16,9,10,15) 0.0444 -DE/DX = 0.0 ! ! D46 D(9,10,11,12) 0.2446 -DE/DX = 0.0 ! ! D47 D(9,10,11,14) 179.6897 -DE/DX = 0.0 ! ! D48 D(15,10,11,12) -179.4836 -DE/DX = 0.0 ! ! D49 D(15,10,11,14) -0.0384 -DE/DX = 0.0 ! ! D50 D(10,11,12,7) -0.932 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 178.7233 -DE/DX = 0.0 ! ! D52 D(14,11,12,7) 179.6201 -DE/DX = 0.0 ! ! D53 D(14,11,12,13) -0.7246 -DE/DX = 0.0 ! ! D54 D(1,19,20,21) -179.6067 -DE/DX = 0.0 ! ! D55 D(1,19,20,25) 0.3617 -DE/DX = 0.0 ! ! D56 D(31,19,20,21) -0.4812 -DE/DX = 0.0 ! ! D57 D(31,19,20,25) 179.4872 -DE/DX = 0.0 ! ! D58 D(19,20,21,22) -179.922 -DE/DX = 0.0 ! ! D59 D(19,20,21,30) 0.0528 -DE/DX = 0.0 ! ! D60 D(25,20,21,22) 0.1084 -DE/DX = 0.0 ! ! D61 D(25,20,21,30) -179.9168 -DE/DX = 0.0 ! ! D62 D(19,20,25,24) 179.9927 -DE/DX = 0.0 ! ! D63 D(19,20,25,26) -0.1616 -DE/DX = 0.0 ! ! D64 D(21,20,25,24) -0.0392 -DE/DX = 0.0 ! ! D65 D(21,20,25,26) 179.8065 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -0.0941 -DE/DX = 0.0 ! ! D67 D(20,21,22,29) 179.9385 -DE/DX = 0.0 ! ! D68 D(30,21,22,23) 179.9318 -DE/DX = 0.0 ! ! D69 D(30,21,22,29) -0.0356 -DE/DX = 0.0 ! ! D70 D(21,22,23,24) 0.0096 -DE/DX = 0.0 ! ! D71 D(21,22,23,28) -179.965 -DE/DX = 0.0 ! ! D72 D(29,22,23,24) 179.977 -DE/DX = 0.0 ! ! D73 D(29,22,23,28) 0.0024 -DE/DX = 0.0 ! ! D74 D(22,23,24,25) 0.0593 -DE/DX = 0.0 ! ! D75 D(22,23,24,27) -179.9271 -DE/DX = 0.0 ! ! D76 D(28,23,24,25) -179.9661 -DE/DX = 0.0 ! ! D77 D(28,23,24,27) 0.0475 -DE/DX = 0.0 ! ! D78 D(23,24,25,20) -0.044 -DE/DX = 0.0 ! ! D79 D(23,24,25,26) -179.8927 -DE/DX = 0.0 ! ! D80 D(27,24,25,20) 179.9424 -DE/DX = 0.0 ! ! D81 D(27,24,25,26) 0.0938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085868 0.244660 -0.154112 2 7 0 0.217217 0.473443 1.240396 3 6 0 1.992391 1.033074 2.286517 4 6 0 1.896949 0.529659 3.408052 5 7 0 -0.018272 -0.545339 3.238779 6 7 0 -0.250178 -0.281750 2.135667 7 6 0 2.329378 0.202745 4.743079 8 6 0 3.663904 -0.169275 4.964765 9 6 0 4.110802 -0.462003 6.246104 10 6 0 3.240048 -0.380405 7.328697 11 6 0 1.914581 -0.012208 7.118253 12 6 0 1.457610 0.268037 5.837511 13 1 0 0.422178 0.534027 5.673089 14 1 0 1.229183 0.048702 7.955395 15 1 0 3.590947 -0.606459 8.328538 16 1 0 5.143409 -0.752847 6.399506 17 1 0 4.341715 -0.229804 4.122570 18 1 0 2.378229 1.637904 1.499717 19 6 0 0.270079 -1.155759 -0.676865 20 6 0 0.126436 -1.418152 -2.142971 21 6 0 0.442935 -2.696546 -2.616636 22 6 0 0.329515 -2.994085 -3.965814 23 6 0 -0.103946 -2.018409 -4.861355 24 6 0 -0.422883 -0.745151 -4.401733 25 6 0 -0.308228 -0.445062 -3.049350 26 1 0 -0.563152 0.551423 -2.712179 27 1 0 -0.761166 0.014541 -5.095844 28 1 0 -0.193145 -2.251141 -5.915862 29 1 0 0.577748 -3.986197 -4.323164 30 1 0 0.776710 -3.440831 -1.905234 31 8 0 0.639470 -2.016551 0.089689 32 1 0 -1.143552 0.443988 -0.366908 33 1 0 0.483225 0.994042 -0.708538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445287 0.000000 3 C 3.301125 2.135134 0.000000 4 C 4.086783 2.742880 1.233035 0.000000 5 N 3.484304 2.255417 2.727811 2.202804 0.000000 6 N 2.355248 1.261064 2.603964 2.624404 1.157633 7 C 5.460554 4.099182 2.614900 1.440891 2.886869 8 C 6.358854 5.115042 3.378255 2.456419 4.083977 9 C 7.685972 6.410317 4.732995 3.733507 5.108836 10 C 8.212482 6.850837 5.383136 4.243064 5.231758 11 C 7.546858 6.137272 4.944122 3.749603 4.366975 12 C 6.187279 4.765945 3.671625 2.482687 3.097293 13 H 5.856459 4.437842 3.766097 2.702843 2.699054 14 H 8.217777 6.804094 5.804106 4.621208 4.914825 15 H 9.284326 7.924013 6.461382 5.326497 6.239859 16 H 8.443356 7.237925 5.480429 4.597077 6.056088 17 H 6.174028 5.080647 3.238098 2.657857 4.459836 18 H 3.278422 2.468439 1.064775 2.258668 3.678873 19 C 1.536600 2.516542 4.066815 4.708916 3.973415 20 C 2.601072 3.877312 5.395429 6.143495 5.453987 21 C 3.872254 4.997647 6.352306 6.987089 6.255101 22 C 5.019072 6.256276 7.620683 8.321509 7.617314 23 C 5.223020 6.598775 8.049736 8.881403 8.233434 24 C 4.374425 5.807609 7.329961 8.246181 7.653826 25 C 2.984554 4.418333 5.995766 6.892817 6.295609 26 H 2.620231 4.029629 5.634692 6.596196 6.075663 27 H 4.992965 6.427734 7.944731 8.924526 8.386376 28 H 6.279992 7.668363 9.101740 9.951719 9.313850 29 H 5.976749 7.139438 8.419156 9.050135 8.329329 30 H 4.170528 5.052678 6.250158 6.726866 5.956235 31 O 2.387180 2.775336 3.994578 4.367604 3.537492 32 H 1.097137 2.106178 4.149919 4.847918 3.904612 33 H 1.092167 2.034730 3.354021 4.377279 4.266439 6 7 8 9 10 6 N 0.000000 7 C 3.699654 0.000000 8 C 4.830784 1.403033 0.000000 9 C 5.995525 2.423725 1.388250 0.000000 10 C 6.257713 2.802642 2.410893 1.391718 0.000000 11 C 5.439209 2.420685 2.778905 2.405483 1.391660 12 C 4.113691 1.400722 2.412604 2.781965 2.412715 13 H 3.692006 2.147575 3.391923 3.863466 3.393761 14 H 6.013896 3.398990 3.862544 3.389133 2.149526 15 H 7.294609 3.886113 3.392848 2.151197 1.083472 16 H 6.891518 3.402304 2.141956 1.083697 2.150556 17 H 5.003595 2.149798 1.082767 2.148635 3.393464 18 H 3.316327 3.547036 4.114051 5.471710 6.228428 19 C 2.990802 5.955002 6.657266 7.947324 8.573851 20 C 4.442971 7.409315 8.036994 9.336272 10.024171 21 C 5.375503 8.132033 8.616227 9.848583 10.587634 22 C 6.702304 9.490205 9.942481 11.180020 11.952762 23 C 7.210803 10.153805 10.684972 11.981742 12.746087 24 C 6.556079 9.596929 10.235465 11.576308 12.294434 25 C 5.187913 8.252186 8.948738 10.292403 10.968058 26 H 4.928868 8.004323 8.793343 10.154985 10.777376 27 H 7.255595 10.314616 10.992310 12.353257 13.058902 28 H 8.289082 11.224871 11.730262 13.024531 13.809592 29 H 7.491655 10.139636 10.505183 11.688107 12.484208 30 H 5.230982 7.738636 8.138541 9.296983 10.034925 31 O 2.826134 5.425413 6.027105 7.236588 7.864046 32 H 2.754577 6.183155 7.205169 8.494762 8.894825 33 H 3.202347 5.809867 6.607298 7.977870 8.607341 11 12 13 14 15 11 C 0.000000 12 C 1.388402 0.000000 13 H 2.148055 1.081622 0.000000 14 H 1.083645 2.141429 2.468951 0.000000 15 H 2.151308 3.394271 4.288731 2.479193 0.000000 16 H 3.389760 3.865637 4.947095 4.287707 2.480470 17 H 3.861664 3.392186 4.283727 4.945298 4.289019 18 H 5.874163 4.641178 4.739379 6.746974 7.289763 19 C 8.048352 6.773074 6.572704 8.768497 9.613906 20 C 9.536478 8.264584 8.061592 10.263757 11.059574 21 C 10.204875 9.016148 8.896998 10.950909 11.579088 22 C 11.587087 10.393230 10.264727 12.336255 12.941746 23 C 12.313014 11.051336 10.852016 13.050642 13.770225 24 C 11.777565 10.459681 10.190803 12.492324 13.348778 25 C 10.416736 9.088619 8.807556 11.122583 12.028547 26 H 10.153533 8.789823 8.442979 10.828774 11.853044 27 H 12.503780 11.159099 10.846202 13.202178 14.125883 28 H 13.391919 12.133138 11.934805 14.132377 14.829945 29 H 12.185473 11.050429 10.971860 12.940935 13.437543 30 H 9.719749 8.612167 8.564821 10.469650 10.985612 31 O 7.419165 6.239083 6.142232 8.153672 8.864435 32 H 8.098637 6.729920 6.240287 8.662959 9.956389 33 H 8.019974 6.657873 6.398477 8.747220 9.689596 16 17 18 19 20 16 H 0.000000 17 H 2.469964 0.000000 18 H 6.113088 3.771336 0.000000 19 C 8.601553 6.361619 4.121451 0.000000 20 C 9.929076 7.644459 5.261105 1.496312 0.000000 21 C 10.351967 8.167142 6.283087 2.483267 1.399579 22 C 11.646312 9.442508 7.451482 3.768310 2.418173 23 C 12.487729 10.182039 7.745518 4.288824 2.793384 24 C 12.151149 9.779097 6.953581 3.810963 2.420060 25 C 10.913109 8.550131 5.678891 2.543268 1.399057 26 H 10.829993 8.448777 5.250927 2.784106 2.163044 27 H 12.945886 10.539368 7.482816 4.686197 3.399987 28 H 13.505258 11.199147 8.759421 5.372293 3.876946 29 H 12.094439 9.980399 8.293262 4.626179 3.398791 30 H 9.760226 7.704179 6.320767 2.643315 2.137897 31 O 7.854693 5.758751 4.285616 1.210380 2.367711 32 H 9.313573 7.120222 4.160849 2.157224 2.869640 33 H 8.677166 6.302805 2.980266 2.160573 2.829059 21 22 23 24 25 21 C 0.000000 22 C 1.386245 0.000000 23 C 2.407844 1.393494 0.000000 24 C 2.782833 2.411190 1.390740 0.000000 25 C 2.412606 2.782830 2.408426 1.390015 0.000000 26 H 3.401565 3.865111 3.381400 2.134332 1.082430 27 H 3.866048 3.393875 2.149374 1.083216 2.145817 28 H 3.389377 2.151239 1.083562 2.147877 3.389994 29 H 2.143271 1.083331 2.150941 3.392907 3.866160 30 H 1.082339 2.155355 3.396688 3.865000 3.385368 31 O 2.797359 4.183151 5.006547 4.787267 3.636107 32 H 4.176263 5.190607 5.229171 4.267696 2.946807 33 H 4.154865 5.151566 5.163867 4.181569 2.859514 26 27 28 29 30 26 H 0.000000 27 H 2.451390 0.000000 28 H 4.272571 2.475559 0.000000 29 H 4.948427 4.289013 2.478182 0.000000 30 H 4.287713 4.948197 4.294313 2.486644 0.000000 31 O 3.986384 5.742549 6.067531 4.832866 2.455020 32 H 2.418409 4.763768 6.241625 6.183961 4.598442 33 H 2.303344 4.664375 6.172918 6.154449 4.602859 31 32 33 31 O 0.000000 32 H 3.072767 0.000000 33 H 3.118533 1.750907 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554431 -1.315468 -0.253643 2 7 0 0.112017 -1.373019 -0.183041 3 6 0 -1.451783 -0.643566 -1.440509 4 6 0 -2.408600 -0.420486 -0.695450 5 7 0 -1.555415 -0.931444 1.270089 6 7 0 -0.488616 -1.204324 0.912890 7 6 0 -3.739466 0.018989 -0.361050 8 6 0 -4.250625 1.184191 -0.952253 9 6 0 -5.540003 1.612389 -0.666965 10 6 0 -6.344929 0.883604 0.203578 11 6 0 -5.846268 -0.273425 0.794627 12 6 0 -4.552708 -0.699441 0.524681 13 1 0 -4.159628 -1.587532 1.000799 14 1 0 -6.465078 -0.843609 1.477454 15 1 0 -7.352015 1.217495 0.423134 16 1 0 -5.917830 2.517425 -1.128003 17 1 0 -3.625030 1.749279 -1.631731 18 1 0 -0.907633 -0.765949 -2.347520 19 6 0 2.181248 -0.016381 0.276089 20 6 0 3.653909 0.179352 0.097467 21 6 0 4.225033 1.359248 0.587862 22 6 0 5.584258 1.593000 0.448066 23 6 0 6.393162 0.649614 -0.182428 24 6 0 5.836858 -0.527221 -0.672065 25 6 0 4.473843 -0.762212 -0.533821 26 1 0 4.061293 -1.685280 -0.920344 27 1 0 6.463884 -1.262522 -1.161480 28 1 0 7.455700 0.832067 -0.291198 29 1 0 6.017058 2.509734 0.830018 30 1 0 3.580320 2.079046 1.075400 31 8 0 1.493452 0.808685 0.833960 32 1 0 2.010244 -2.166798 0.267108 33 1 0 1.805045 -1.434447 -1.309988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2347504 0.1119562 0.1089362 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12925 -14.43795 -14.36959 -14.36794 -10.27830 Alpha occ. eigenvalues -- -10.23680 -10.20494 -10.20427 -10.20071 -10.19807 Alpha occ. eigenvalues -- -10.19614 -10.19553 -10.19492 -10.18589 -10.18087 Alpha occ. eigenvalues -- -10.17379 -10.17243 -10.17196 -10.17156 -10.17103 Alpha occ. eigenvalues -- -1.12015 -1.06547 -0.94592 -0.88578 -0.86270 Alpha occ. eigenvalues -- -0.79773 -0.78695 -0.77480 -0.76209 -0.74824 Alpha occ. eigenvalues -- -0.73219 -0.66076 -0.63368 -0.62347 -0.60763 Alpha occ. eigenvalues -- -0.59502 -0.55595 -0.54882 -0.53395 -0.51779 Alpha occ. eigenvalues -- -0.51500 -0.50497 -0.47955 -0.47839 -0.47418 Alpha occ. eigenvalues -- -0.47021 -0.45631 -0.45546 -0.44792 -0.44116 Alpha occ. eigenvalues -- -0.43263 -0.42511 -0.42036 -0.40391 -0.38415 Alpha occ. eigenvalues -- -0.37950 -0.37622 -0.36883 -0.35958 -0.34861 Alpha occ. eigenvalues -- -0.32278 -0.30547 -0.28510 -0.28143 -0.27982 Alpha occ. eigenvalues -- -0.26930 -0.25554 -0.25365 -0.22760 Alpha virt. eigenvalues -- -0.08095 -0.05729 -0.03668 -0.03094 -0.01222 Alpha virt. eigenvalues -- -0.01017 -0.00154 0.00295 0.00908 0.01250 Alpha virt. eigenvalues -- 0.01657 0.02217 0.02952 0.03270 0.03398 Alpha virt. eigenvalues -- 0.03713 0.04013 0.04620 0.05261 0.05600 Alpha virt. eigenvalues -- 0.06000 0.06082 0.06561 0.06677 0.07201 Alpha virt. eigenvalues -- 0.07618 0.07896 0.08824 0.09025 0.09101 Alpha virt. eigenvalues -- 0.09665 0.10172 0.10593 0.11127 0.11621 Alpha virt. eigenvalues -- 0.12325 0.12461 0.12575 0.12912 0.13399 Alpha virt. eigenvalues -- 0.13690 0.14325 0.14334 0.14461 0.14860 Alpha virt. eigenvalues -- 0.14933 0.15252 0.15477 0.15910 0.16393 Alpha virt. eigenvalues -- 0.16547 0.17080 0.17201 0.17555 0.17738 Alpha virt. eigenvalues -- 0.18243 0.18328 0.18684 0.18971 0.19530 Alpha virt. eigenvalues -- 0.19820 0.20301 0.20433 0.20578 0.20895 Alpha virt. eigenvalues -- 0.21018 0.21393 0.21586 0.21745 0.21969 Alpha virt. eigenvalues -- 0.22328 0.22648 0.22952 0.23155 0.23485 Alpha virt. eigenvalues -- 0.24004 0.24367 0.24401 0.24745 0.24905 Alpha virt. eigenvalues -- 0.25583 0.26083 0.26537 0.26883 0.27242 Alpha virt. eigenvalues -- 0.27502 0.27747 0.28017 0.28860 0.29247 Alpha virt. eigenvalues -- 0.29331 0.29836 0.30209 0.30327 0.30807 Alpha virt. eigenvalues -- 0.31308 0.31649 0.32193 0.32700 0.33124 Alpha virt. eigenvalues -- 0.33860 0.34066 0.34396 0.34589 0.34638 Alpha virt. eigenvalues -- 0.35349 0.36113 0.36661 0.38219 0.38642 Alpha virt. eigenvalues -- 0.39651 0.40156 0.40949 0.41178 0.42265 Alpha virt. eigenvalues -- 0.43832 0.45631 0.46016 0.47374 0.47495 Alpha virt. eigenvalues -- 0.48252 0.48776 0.49783 0.49969 0.50337 Alpha virt. eigenvalues -- 0.50522 0.51101 0.51847 0.52001 0.52193 Alpha virt. eigenvalues -- 0.52699 0.53419 0.53491 0.53950 0.54144 Alpha virt. eigenvalues -- 0.54830 0.55253 0.56022 0.56151 0.56781 Alpha virt. eigenvalues -- 0.57700 0.58201 0.59050 0.59600 0.59864 Alpha virt. eigenvalues -- 0.60255 0.60869 0.61158 0.61573 0.61887 Alpha virt. eigenvalues -- 0.62615 0.62920 0.63284 0.63512 0.64205 Alpha virt. eigenvalues -- 0.64761 0.64937 0.65488 0.65822 0.66351 Alpha virt. eigenvalues -- 0.67165 0.67447 0.68761 0.69028 0.69508 Alpha virt. eigenvalues -- 0.69693 0.70067 0.70547 0.70855 0.71368 Alpha virt. eigenvalues -- 0.71720 0.71985 0.72713 0.73406 0.74639 Alpha virt. eigenvalues -- 0.75042 0.75289 0.76081 0.76184 0.76891 Alpha virt. eigenvalues -- 0.77350 0.78030 0.78513 0.78993 0.79016 Alpha virt. eigenvalues -- 0.79626 0.80678 0.80816 0.80903 0.81497 Alpha virt. eigenvalues -- 0.82095 0.82382 0.82628 0.82793 0.83149 Alpha virt. eigenvalues -- 0.83677 0.84004 0.84343 0.85070 0.85679 Alpha virt. eigenvalues -- 0.86061 0.86449 0.87009 0.88326 0.88981 Alpha virt. eigenvalues -- 0.89731 0.89934 0.91137 0.91462 0.92652 Alpha virt. eigenvalues -- 0.93351 0.93571 0.95784 0.96505 0.97483 Alpha virt. eigenvalues -- 0.98545 0.99698 1.00021 1.01309 1.01458 Alpha virt. eigenvalues -- 1.02206 1.03566 1.04608 1.04981 1.07358 Alpha virt. eigenvalues -- 1.07897 1.09425 1.09749 1.11037 1.12353 Alpha virt. eigenvalues -- 1.13288 1.13927 1.15056 1.15595 1.16480 Alpha virt. eigenvalues -- 1.16992 1.17487 1.17964 1.18212 1.19409 Alpha virt. eigenvalues -- 1.20184 1.20564 1.21888 1.22884 1.23239 Alpha virt. eigenvalues -- 1.24253 1.25270 1.25607 1.27104 1.27959 Alpha virt. eigenvalues -- 1.28448 1.29210 1.30180 1.30856 1.31466 Alpha virt. eigenvalues -- 1.31668 1.32701 1.32901 1.32977 1.34006 Alpha virt. eigenvalues -- 1.34341 1.34813 1.35263 1.35556 1.36764 Alpha virt. eigenvalues -- 1.37686 1.38564 1.39262 1.40024 1.41384 Alpha virt. eigenvalues -- 1.43342 1.45351 1.46731 1.47046 1.48146 Alpha virt. eigenvalues -- 1.49248 1.50019 1.51843 1.52417 1.53599 Alpha virt. eigenvalues -- 1.54092 1.55103 1.55534 1.56359 1.58296 Alpha virt. eigenvalues -- 1.59034 1.59927 1.60105 1.61598 1.62692 Alpha virt. eigenvalues -- 1.62960 1.63344 1.64700 1.66341 1.67123 Alpha virt. eigenvalues -- 1.67528 1.70081 1.71417 1.73979 1.75981 Alpha virt. eigenvalues -- 1.76209 1.78078 1.79213 1.79925 1.81343 Alpha virt. eigenvalues -- 1.81691 1.82646 1.85157 1.88946 1.91937 Alpha virt. eigenvalues -- 1.92776 1.93790 1.94357 1.94661 1.97460 Alpha virt. eigenvalues -- 1.99991 2.01142 2.01803 2.03984 2.04255 Alpha virt. eigenvalues -- 2.06453 2.07995 2.10354 2.13378 2.16159 Alpha virt. eigenvalues -- 2.19298 2.21443 2.22611 2.23068 2.23797 Alpha virt. eigenvalues -- 2.27149 2.29369 2.31961 2.32764 2.33983 Alpha virt. eigenvalues -- 2.35089 2.36077 2.38148 2.41339 2.46040 Alpha virt. eigenvalues -- 2.49699 2.51463 2.56896 2.59887 2.61088 Alpha virt. eigenvalues -- 2.62590 2.62865 2.64602 2.65446 2.66729 Alpha virt. eigenvalues -- 2.67039 2.67468 2.68477 2.73032 2.74040 Alpha virt. eigenvalues -- 2.74196 2.75300 2.75530 2.76418 2.77153 Alpha virt. eigenvalues -- 2.77965 2.78848 2.81242 2.82059 2.82759 Alpha virt. eigenvalues -- 2.83185 2.84814 2.84921 2.86152 2.87253 Alpha virt. eigenvalues -- 2.88680 2.89712 2.93212 2.94639 2.96566 Alpha virt. eigenvalues -- 2.98212 2.98499 2.99157 3.00249 3.02806 Alpha virt. eigenvalues -- 3.07561 3.08130 3.08651 3.09207 3.09776 Alpha virt. eigenvalues -- 3.10274 3.11201 3.11831 3.13307 3.14878 Alpha virt. eigenvalues -- 3.15393 3.15967 3.16977 3.19363 3.19707 Alpha virt. eigenvalues -- 3.20520 3.24271 3.26281 3.26917 3.27040 Alpha virt. eigenvalues -- 3.27706 3.28649 3.29332 3.30141 3.30193 Alpha virt. eigenvalues -- 3.31280 3.32074 3.32835 3.33722 3.34832 Alpha virt. eigenvalues -- 3.35508 3.37641 3.38450 3.38763 3.40070 Alpha virt. eigenvalues -- 3.41466 3.41931 3.43215 3.44153 3.45588 Alpha virt. eigenvalues -- 3.46769 3.47357 3.47832 3.48637 3.49517 Alpha virt. eigenvalues -- 3.50699 3.51463 3.53831 3.54655 3.55308 Alpha virt. eigenvalues -- 3.55821 3.56425 3.57089 3.58153 3.58821 Alpha virt. eigenvalues -- 3.59622 3.59895 3.60373 3.60908 3.61210 Alpha virt. eigenvalues -- 3.61619 3.62773 3.63519 3.64815 3.65414 Alpha virt. eigenvalues -- 3.67568 3.68200 3.68895 3.71475 3.72623 Alpha virt. eigenvalues -- 3.73847 3.74521 3.75625 3.75839 3.76210 Alpha virt. eigenvalues -- 3.76724 3.78211 3.81198 3.81386 3.82353 Alpha virt. eigenvalues -- 3.84200 3.85603 3.86209 3.87394 3.88572 Alpha virt. eigenvalues -- 3.89756 3.90079 3.91461 3.92695 3.93168 Alpha virt. eigenvalues -- 3.94655 3.95804 3.96152 3.96251 3.99669 Alpha virt. eigenvalues -- 4.01302 4.02826 4.06569 4.07074 4.09245 Alpha virt. eigenvalues -- 4.09782 4.11292 4.11829 4.16520 4.19297 Alpha virt. eigenvalues -- 4.21100 4.23478 4.28631 4.35243 4.51956 Alpha virt. eigenvalues -- 4.52230 4.54548 4.55285 4.58675 4.61236 Alpha virt. eigenvalues -- 4.65207 4.68225 4.68385 4.73006 4.76875 Alpha virt. eigenvalues -- 4.77867 4.81211 4.82664 4.86657 4.88381 Alpha virt. eigenvalues -- 4.89624 4.91683 5.00644 5.03352 5.07474 Alpha virt. eigenvalues -- 5.08776 5.11557 5.15744 5.22207 5.26220 Alpha virt. eigenvalues -- 5.28535 5.30450 5.32669 5.40642 5.46356 Alpha virt. eigenvalues -- 5.85768 6.07275 6.24728 6.83127 6.89083 Alpha virt. eigenvalues -- 7.05697 7.25858 7.30236 23.65550 23.66440 Alpha virt. eigenvalues -- 23.74021 23.92211 23.98400 23.99964 24.01484 Alpha virt. eigenvalues -- 24.03574 24.07614 24.11256 24.11466 24.13052 Alpha virt. eigenvalues -- 24.14248 24.15132 24.18145 24.63347 35.38802 Alpha virt. eigenvalues -- 35.63203 35.85995 50.04955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.057345 0.253658 0.280895 -0.455758 0.028046 -0.164366 2 N 0.253658 7.299112 0.048140 -0.282543 -0.224598 -0.135481 3 C 0.280895 0.048140 7.832791 -2.121619 -0.472966 0.414997 4 C -0.455758 -0.282543 -2.121619 8.575086 0.444068 -0.066230 5 N 0.028046 -0.224598 -0.472966 0.444068 8.134423 -1.197129 6 N -0.164366 -0.135481 0.414997 -0.066230 -1.197129 8.368282 7 C 0.049301 0.025135 0.559292 -0.531196 -0.096612 0.001428 8 C -0.004577 0.034320 -0.452932 0.280184 0.141607 -0.227909 9 C 0.010658 0.005074 0.391502 -0.312395 -0.032193 0.025968 10 C 0.000204 -0.004604 -0.082675 -0.071933 0.023093 -0.027225 11 C -0.002848 0.002180 0.076424 0.203894 -0.016314 0.077672 12 C 0.015739 -0.068905 -0.296264 -0.127929 0.165525 -0.130167 13 H -0.000125 -0.004009 -0.007769 -0.014982 0.005478 -0.001679 14 H 0.000004 0.000022 0.000919 0.004113 0.000114 0.000029 15 H -0.000001 0.000001 0.000055 -0.000703 -0.000004 0.000013 16 H -0.000000 -0.000012 -0.000257 0.004505 0.000026 -0.000038 17 H 0.000283 0.000370 0.006234 -0.021060 0.000024 -0.000004 18 H 0.000909 -0.047616 0.420041 -0.044603 0.023767 -0.010904 19 C -0.395723 -0.073399 -0.213988 0.309657 0.054596 0.115960 20 C -0.690002 0.033766 -0.088766 0.084370 -0.011797 -0.016084 21 C -0.507189 0.021702 0.029297 -0.020341 0.018449 -0.003885 22 C -0.118267 -0.006426 0.000433 0.004152 0.002611 0.000839 23 C -0.033126 0.000266 0.000665 -0.000782 0.000269 -0.000496 24 C 0.003509 0.008633 -0.015329 0.010888 -0.005585 0.003829 25 C 0.241039 -0.016620 -0.039794 0.039286 -0.018700 0.025955 26 H -0.011194 0.001083 0.000357 -0.000229 0.000152 -0.001196 27 H 0.003718 0.000017 0.000009 -0.000004 -0.000001 -0.000010 28 H 0.000076 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 29 H 0.000194 0.000005 -0.000001 0.000002 -0.000000 -0.000002 30 H 0.010775 0.000296 0.000374 -0.000304 0.000077 -0.000206 31 O -0.057595 -0.012586 -0.023492 0.023020 -0.000421 0.036107 32 H 0.361353 -0.002991 0.005592 -0.006236 -0.028139 -0.004600 33 H 0.454764 -0.089927 0.001746 -0.003994 0.023091 0.001679 7 8 9 10 11 12 1 C 0.049301 -0.004577 0.010658 0.000204 -0.002848 0.015739 2 N 0.025135 0.034320 0.005074 -0.004604 0.002180 -0.068905 3 C 0.559292 -0.452932 0.391502 -0.082675 0.076424 -0.296264 4 C -0.531196 0.280184 -0.312395 -0.071933 0.203894 -0.127929 5 N -0.096612 0.141607 -0.032193 0.023093 -0.016314 0.165525 6 N 0.001428 -0.227909 0.025968 -0.027225 0.077672 -0.130167 7 C 5.467835 -0.111403 0.272423 -0.419209 -0.047733 0.318866 8 C -0.111403 7.738810 -0.767484 0.300967 -0.366123 -0.602272 9 C 0.272423 -0.767484 6.044967 0.215158 0.268472 -0.248292 10 C -0.419209 0.300967 0.215158 5.348736 0.219573 0.227805 11 C -0.047733 -0.366123 0.268472 0.219573 6.186443 -0.598241 12 C 0.318866 -0.602272 -0.248292 0.227805 -0.598241 7.150593 13 H -0.062433 0.015104 -0.009695 0.031537 -0.072365 0.468917 14 H 0.020352 -0.011964 0.023688 -0.075744 0.412891 -0.038245 15 H -0.001183 0.017859 -0.064665 0.428167 -0.068779 0.024662 16 H 0.015243 -0.042333 0.413201 -0.065876 0.020031 -0.008200 17 H -0.081584 0.475626 -0.067340 0.030613 -0.008219 0.004958 18 H 0.002693 0.008096 -0.000353 0.000231 -0.000082 -0.000409 19 C -0.030893 0.008902 -0.009917 -0.000085 0.001369 -0.008118 20 C -0.007840 0.006584 -0.001712 -0.000186 -0.000798 -0.012543 21 C 0.000469 0.000875 0.000187 -0.000059 -0.000011 -0.002056 22 C 0.000144 -0.000025 -0.000009 -0.000004 0.000004 -0.000111 23 C -0.000037 0.000012 0.000001 -0.000000 0.000001 -0.000022 24 C -0.000393 -0.000084 -0.000019 0.000003 -0.000008 0.000183 25 C -0.002958 -0.000875 -0.000344 0.000033 0.000101 0.001944 26 H -0.000001 -0.000002 0.000000 -0.000000 0.000000 0.000005 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 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 0.000021 -0.000003 0.000002 0.000000 -0.000000 0.000004 31 O -0.002540 0.001316 0.000091 0.000015 -0.000203 -0.001705 32 H -0.001002 -0.000086 0.000024 -0.000011 0.000065 -0.000190 33 H 0.000921 0.000252 -0.000029 0.000007 -0.000009 0.000240 13 14 15 16 17 18 1 C -0.000125 0.000004 -0.000001 -0.000000 0.000283 0.000909 2 N -0.004009 0.000022 0.000001 -0.000012 0.000370 -0.047616 3 C -0.007769 0.000919 0.000055 -0.000257 0.006234 0.420041 4 C -0.014982 0.004113 -0.000703 0.004505 -0.021060 -0.044603 5 N 0.005478 0.000114 -0.000004 0.000026 0.000024 0.023767 6 N -0.001679 0.000029 0.000013 -0.000038 -0.000004 -0.010904 7 C -0.062433 0.020352 -0.001183 0.015243 -0.081584 0.002693 8 C 0.015104 -0.011964 0.017859 -0.042333 0.475626 0.008096 9 C -0.009695 0.023688 -0.064665 0.413201 -0.067340 -0.000353 10 C 0.031537 -0.075744 0.428167 -0.065876 0.030613 0.000231 11 C -0.072365 0.412891 -0.068779 0.020031 -0.008219 -0.000082 12 C 0.468917 -0.038245 0.024662 -0.008200 0.004958 -0.000409 13 H 0.560548 -0.006227 -0.000391 0.000090 -0.000465 -0.000006 14 H -0.006227 0.592578 -0.005856 -0.000445 0.000104 -0.000000 15 H -0.000391 -0.005856 0.594044 -0.005849 -0.000406 0.000000 16 H 0.000090 -0.000445 -0.005849 0.593830 -0.006808 0.000001 17 H -0.000465 0.000104 -0.000406 -0.006808 0.576909 -0.000026 18 H -0.000006 -0.000000 0.000000 0.000001 -0.000026 0.506738 19 C -0.000120 0.000000 0.000000 0.000003 -0.000279 0.004424 20 C -0.000069 0.000000 -0.000000 -0.000000 0.000014 -0.000085 21 C 0.000002 -0.000000 0.000000 -0.000000 0.000002 -0.000358 22 C 0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.000010 23 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000007 24 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000076 25 C -0.000002 0.000000 -0.000000 0.000000 -0.000012 0.000444 26 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000002 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 28 H 0.000000 -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 O -0.000003 -0.000000 0.000000 -0.000000 0.000006 0.000195 32 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000342 33 H -0.000001 -0.000000 -0.000000 0.000000 -0.000001 0.002610 19 20 21 22 23 24 1 C -0.395723 -0.690002 -0.507189 -0.118267 -0.033126 0.003509 2 N -0.073399 0.033766 0.021702 -0.006426 0.000266 0.008633 3 C -0.213988 -0.088766 0.029297 0.000433 0.000665 -0.015329 4 C 0.309657 0.084370 -0.020341 0.004152 -0.000782 0.010888 5 N 0.054596 -0.011797 0.018449 0.002611 0.000269 -0.005585 6 N 0.115960 -0.016084 -0.003885 0.000839 -0.000496 0.003829 7 C -0.030893 -0.007840 0.000469 0.000144 -0.000037 -0.000393 8 C 0.008902 0.006584 0.000875 -0.000025 0.000012 -0.000084 9 C -0.009917 -0.001712 0.000187 -0.000009 0.000001 -0.000019 10 C -0.000085 -0.000186 -0.000059 -0.000004 -0.000000 0.000003 11 C 0.001369 -0.000798 -0.000011 0.000004 0.000001 -0.000008 12 C -0.008118 -0.012543 -0.002056 -0.000111 -0.000022 0.000183 13 H -0.000120 -0.000069 0.000002 0.000000 -0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 H 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 H -0.000279 0.000014 0.000002 -0.000003 0.000000 -0.000000 18 H 0.004424 -0.000085 -0.000358 0.000010 0.000007 -0.000076 19 C 10.517954 -5.066116 1.110816 -0.960806 -0.064636 0.202493 20 C -5.066116 12.111685 -1.321205 0.727295 -0.580787 0.121925 21 C 1.110816 -1.321205 9.387703 -1.506540 0.222487 -0.907626 22 C -0.960806 0.727295 -1.506540 7.147399 0.375250 0.224279 23 C -0.064636 -0.580787 0.222487 0.375250 5.373507 0.059232 24 C 0.202493 0.121925 -0.907626 0.224279 0.059232 7.570173 25 C 0.182425 -0.314336 -1.303503 0.006151 0.358117 -1.022190 26 H 0.005140 -0.067730 0.030313 -0.003257 0.022929 -0.080420 27 H -0.000305 0.033438 0.002445 0.012940 -0.073125 0.383559 28 H -0.000202 0.000592 0.017683 -0.066394 0.427893 -0.063599 29 H 0.005274 0.017499 -0.044951 0.422396 -0.075385 0.021863 30 H 0.044527 -0.140200 0.509144 -0.105194 0.032751 -0.016733 31 O 0.291918 -0.007157 0.067014 0.090096 -0.000551 -0.021741 32 H 0.001001 -0.030140 0.015237 -0.000474 0.001494 0.012713 33 H -0.060766 0.015251 0.012665 -0.001522 0.000808 -0.009933 25 26 27 28 29 30 1 C 0.241039 -0.011194 0.003718 0.000076 0.000194 0.010775 2 N -0.016620 0.001083 0.000017 -0.000001 0.000005 0.000296 3 C -0.039794 0.000357 0.000009 -0.000000 -0.000001 0.000374 4 C 0.039286 -0.000229 -0.000004 -0.000000 0.000002 -0.000304 5 N -0.018700 0.000152 -0.000001 -0.000000 -0.000000 0.000077 6 N 0.025955 -0.001196 -0.000010 0.000000 -0.000002 -0.000206 7 C -0.002958 -0.000001 0.000000 -0.000000 0.000000 0.000021 8 C -0.000875 -0.000002 -0.000000 0.000000 -0.000000 -0.000003 9 C -0.000344 0.000000 0.000000 0.000000 -0.000000 0.000002 10 C 0.000033 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.000101 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 C 0.001944 0.000005 0.000000 -0.000000 0.000000 0.000004 13 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H -0.000012 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 H 0.000444 0.000002 -0.000000 0.000000 -0.000000 -0.000000 19 C 0.182425 0.005140 -0.000305 -0.000202 0.005274 0.044527 20 C -0.314336 -0.067730 0.033438 0.000592 0.017499 -0.140200 21 C -1.303503 0.030313 0.002445 0.017683 -0.044951 0.509144 22 C 0.006151 -0.003257 0.012940 -0.066394 0.422396 -0.105194 23 C 0.358117 0.022929 -0.073125 0.427893 -0.075385 0.032751 24 C -1.022190 -0.080420 0.383559 -0.063599 0.021863 -0.016733 25 C 8.350620 0.425625 -0.024397 0.021630 -0.008807 0.003768 26 H 0.425625 0.587123 -0.005773 -0.000421 0.000111 -0.000355 27 H -0.024397 -0.005773 0.582109 -0.005562 -0.000379 0.000096 28 H 0.021630 -0.000421 -0.005562 0.580467 -0.005626 -0.000331 29 H -0.008807 0.000111 -0.000379 -0.005626 0.578925 -0.005286 30 H 0.003768 -0.000355 0.000096 -0.000331 -0.005286 0.530331 31 O -0.131596 0.000435 0.000018 0.000007 0.000135 0.008170 32 H -0.001127 -0.000996 -0.000007 0.000000 -0.000002 0.000006 33 H -0.020183 0.000409 -0.000006 -0.000000 -0.000001 0.000031 31 32 33 1 C -0.057595 0.361353 0.454764 2 N -0.012586 -0.002991 -0.089927 3 C -0.023492 0.005592 0.001746 4 C 0.023020 -0.006236 -0.003994 5 N -0.000421 -0.028139 0.023091 6 N 0.036107 -0.004600 0.001679 7 C -0.002540 -0.001002 0.000921 8 C 0.001316 -0.000086 0.000252 9 C 0.000091 0.000024 -0.000029 10 C 0.000015 -0.000011 0.000007 11 C -0.000203 0.000065 -0.000009 12 C -0.001705 -0.000190 0.000240 13 H -0.000003 0.000001 -0.000001 14 H -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 17 H 0.000006 0.000000 -0.000001 18 H 0.000195 -0.000342 0.002610 19 C 0.291918 0.001001 -0.060766 20 C -0.007157 -0.030140 0.015251 21 C 0.067014 0.015237 0.012665 22 C 0.090096 -0.000474 -0.001522 23 C -0.000551 0.001494 0.000808 24 C -0.021741 0.012713 -0.009933 25 C -0.131596 -0.001127 -0.020183 26 H 0.000435 -0.000996 0.000409 27 H 0.000018 -0.000007 -0.000006 28 H 0.000007 0.000000 -0.000000 29 H 0.000135 -0.000002 -0.000001 30 H 0.008170 0.000006 0.000031 31 O 8.169716 -0.000844 0.001025 32 H -0.000844 0.562480 -0.037020 33 H 0.001025 -0.037020 0.560428 Mulliken charges: 1 1 C -0.331699 2 N 0.235940 3 C -0.253911 4 C 0.099617 5 N 0.039044 6 N -0.085149 7 C 0.662895 8 C -0.442442 9 C -0.156969 10 C -0.078533 11 C -0.287386 12 C -0.235774 13 H 0.098664 14 H 0.083667 15 H 0.083036 16 H 0.082889 17 H 0.091063 18 H 0.134693 19 C 0.028895 20 C 1.205136 21 C 0.171236 22 C -0.244964 23 C -0.046741 24 C -0.479546 25 C -0.751693 26 H 0.097891 27 H 0.091221 28 H 0.093788 29 H 0.094036 30 H 0.128242 31 O -0.428848 32 H 0.154240 33 H 0.147465 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029994 2 N 0.235940 3 C -0.119219 4 C 0.099617 5 N 0.039044 6 N -0.085149 7 C 0.662895 8 C -0.351379 9 C -0.074080 10 C 0.004503 11 C -0.203719 12 C -0.137110 19 C 0.028895 20 C 1.205136 21 C 0.299478 22 C -0.150929 23 C 0.047047 24 C -0.388326 25 C -0.653802 31 O -0.428848 Electronic spatial extent (au): = 9460.4069 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4848 Y= -0.9334 Z= -2.2212 Tot= 5.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.2263 YY= -111.3609 ZZ= -116.9031 XY= -4.4841 XZ= -3.7520 YZ= -0.4000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.2704 YY= -5.8641 ZZ= -11.4063 XY= -4.4841 XZ= -3.7520 YZ= -0.4000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 106.2283 YYY= 4.9898 ZZZ= -4.6824 XYY= 17.0827 XXY= 31.0739 XXZ= 10.8858 XZZ= 3.8219 YZZ= -4.2377 YYZ= 2.0904 XYZ= 29.6953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10480.5872 YYYY= -844.2651 ZZZZ= -517.8969 XXXY= -12.8141 XXXZ= -273.2180 YYYX= 1.1490 YYYZ= -4.6846 ZZZX= 0.4803 ZZZY= 6.2370 XXYY= -1999.5880 XXZZ= -2177.6805 YYZZ= -222.2429 XXYZ= 5.0743 YYXZ= 26.8023 ZZXY= -8.6033 N-N= 1.300597130045D+03 E-N=-4.595979631858D+03 KE= 8.536179706959D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-311+G(2d,p)\C16H13N3O1\ESSELMAN\21-J an-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq\\C1 6H13ON3 1-phenyl-2-(4-phenyl-1H-1,2-3-triazol-1-yl)ethanone\\0,1\C,-0. 0858676697,0.2446595396,-0.1541119542\N,0.2172168867,0.473442676,1.240 396287\C,1.9923906983,1.0330735926,2.2865172635\C,1.8969485384,0.52965 87798,3.4080519051\N,-0.0182721884,-0.5453394837,3.2387786956\N,-0.250 1775829,-0.281749703,2.1356670357\C,2.3293782061,0.2027449626,4.743079 2678\C,3.6639035335,-0.1692748624,4.964764807\C,4.1108018612,-0.462002 8008,6.2461038408\C,3.2400478984,-0.3804046613,7.3286972477\C,1.914580 6984,-0.012208341,7.1182533509\C,1.4576104678,0.2680368863,5.837511258 8\H,0.4221775253,0.534026591,5.6730891\H,1.2291830911,0.048701708,7.95 53953165\H,3.5909466743,-0.6064585526,8.3285377645\H,5.1434086022,-0.7 528470433,6.3995057845\H,4.3417151126,-0.2298043236,4.1225702941\H,2.3 782286802,1.6379041179,1.499716934\C,0.2700790284,-1.1557588113,-0.676 8654706\C,0.126436402,-1.4181520138,-2.1429710104\C,0.4429353375,-2.69 65462279,-2.6166359761\C,0.3295154801,-2.9940848947,-3.9658142286\C,-0 .1039464269,-2.0184087261,-4.8613549213\C,-0.4228830343,-0.745150519,- 4.4017333651\C,-0.3082280887,-0.4450620892,-3.049349638\H,-0.563152232 2,0.5514234186,-2.7121790275\H,-0.7611660762,0.0145412904,-5.095844408 1\H,-0.1931454372,-2.2511410331,-5.9158624342\H,0.5777483566,-3.986197 0774,-4.3231641851\H,0.776709814,-3.4408305248,-1.9052339875\O,0.63947 01684,-2.0165507996,0.0896890968\H,-1.1435520699,0.4439876666,-0.36690 78343\H,0.483225423,0.9940417688,-0.7085378445\\Version=ES64L-G16RevC. 01\State=1-A\HF=-857.0829718\RMSD=6.389e-09\RMSF=2.355e-06\Dipole=-0.1 338115,0.5632342,-1.9174862\Quadrupole=-4.524703,-7.4125718,11.9372748 ,-2.2209433,5.728136,-0.4219423\PG=C01 [X(C16H13N3O1)]\\@ The archive entry for this job was punched. WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 1 days 7 hours 59 minutes 56.0 seconds. Elapsed time: 1 days 8 hours 7 minutes 45.3 seconds. File lengths (MBytes): RWF= 1074 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 21 04:55:35 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.chk" ------------------------------------------------------------- C16H13ON3 1-phenyl-2-(4-phenyl-1H-1,2-3-triazol-1-yl)ethanone ------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0858676697,0.2446595396,-0.1541119542 N,0,0.2172168867,0.473442676,1.240396287 C,0,1.9923906983,1.0330735926,2.2865172635 C,0,1.8969485384,0.5296587798,3.4080519051 N,0,-0.0182721884,-0.5453394837,3.2387786956 N,0,-0.2501775829,-0.281749703,2.1356670357 C,0,2.3293782061,0.2027449626,4.7430792678 C,0,3.6639035335,-0.1692748624,4.964764807 C,0,4.1108018612,-0.4620028008,6.2461038408 C,0,3.2400478984,-0.3804046613,7.3286972477 C,0,1.9145806984,-0.012208341,7.1182533509 C,0,1.4576104678,0.2680368863,5.8375112588 H,0,0.4221775253,0.534026591,5.6730891 H,0,1.2291830911,0.048701708,7.9553953165 H,0,3.5909466743,-0.6064585526,8.3285377645 H,0,5.1434086022,-0.7528470433,6.3995057845 H,0,4.3417151126,-0.2298043236,4.1225702941 H,0,2.3782286802,1.6379041179,1.499716934 C,0,0.2700790284,-1.1557588113,-0.6768654706 C,0,0.126436402,-1.4181520138,-2.1429710104 C,0,0.4429353375,-2.6965462279,-2.6166359761 C,0,0.3295154801,-2.9940848947,-3.9658142286 C,0,-0.1039464269,-2.0184087261,-4.8613549213 C,0,-0.4228830343,-0.745150519,-4.4017333651 C,0,-0.3082280887,-0.4450620892,-3.049349638 H,0,-0.5631522322,0.5514234186,-2.7121790275 H,0,-0.7611660762,0.0145412904,-5.0958444081 H,0,-0.1931454372,-2.2511410331,-5.9158624342 H,0,0.5777483566,-3.9861970774,-4.3231641851 H,0,0.776709814,-3.4408305248,-1.9052339875 O,0,0.6394701684,-2.0165507996,0.0896890968 H,0,-1.1435520699,0.4439876666,-0.3669078343 H,0,0.483225423,0.9940417688,-0.7085378445 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4453 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.5366 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0922 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.1351 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.2611 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.233 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0648 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.2028 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.4409 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.1576 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.403 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.4007 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3882 calculate D2E/DX2 analytically ! ! R15 R(8,17) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3917 calculate D2E/DX2 analytically ! ! R17 R(9,16) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3917 calculate D2E/DX2 analytically ! ! R19 R(10,15) 1.0835 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.3884 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0836 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0816 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.4963 calculate D2E/DX2 analytically ! ! R24 R(19,31) 1.2104 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.3996 calculate D2E/DX2 analytically ! ! R26 R(20,25) 1.3991 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.3862 calculate D2E/DX2 analytically ! ! R28 R(21,30) 1.0823 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.3935 calculate D2E/DX2 analytically ! ! R30 R(22,29) 1.0833 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.3907 calculate D2E/DX2 analytically ! ! R32 R(23,28) 1.0836 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.39 calculate D2E/DX2 analytically ! ! R34 R(24,27) 1.0832 calculate D2E/DX2 analytically ! ! R35 R(25,26) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 115.0835 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 111.1338 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 105.7785 calculate D2E/DX2 analytically ! ! A4 A(19,1,32) 108.839 calculate D2E/DX2 analytically ! ! A5 A(19,1,33) 109.386 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 106.2132 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 133.5181 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.8285 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 96.735 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 105.9194 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 95.0552 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 158.7611 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 101.3409 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 155.8036 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 102.7918 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 97.8326 calculate D2E/DX2 analytically ! ! A17 A(2,6,5) 137.6128 calculate D2E/DX2 analytically ! ! A18 A(4,7,8) 119.473 calculate D2E/DX2 analytically ! ! A19 A(4,7,12) 121.7741 calculate D2E/DX2 analytically ! ! A20 A(8,7,12) 118.7433 calculate D2E/DX2 analytically ! ! A21 A(7,8,9) 120.5269 calculate D2E/DX2 analytically ! ! A22 A(7,8,17) 119.167 calculate D2E/DX2 analytically ! ! A23 A(9,8,17) 120.3055 calculate D2E/DX2 analytically ! ! A24 A(8,9,10) 120.2784 calculate D2E/DX2 analytically ! ! A25 A(8,9,16) 119.6027 calculate D2E/DX2 analytically ! ! A26 A(10,9,16) 120.1188 calculate D2E/DX2 analytically ! ! A27 A(9,10,11) 119.5901 calculate D2E/DX2 analytically ! ! A28 A(9,10,15) 120.197 calculate D2E/DX2 analytically ! ! A29 A(11,10,15) 120.2124 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 120.4226 calculate D2E/DX2 analytically ! ! A31 A(10,11,14) 120.0305 calculate D2E/DX2 analytically ! ! A32 A(12,11,14) 119.5446 calculate D2E/DX2 analytically ! ! A33 A(7,12,11) 120.4307 calculate D2E/DX2 analytically ! ! A34 A(7,12,13) 119.2408 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 120.3276 calculate D2E/DX2 analytically ! ! A36 A(1,19,20) 118.0937 calculate D2E/DX2 analytically ! ! A37 A(1,19,31) 120.2243 calculate D2E/DX2 analytically ! ! A38 A(20,19,31) 121.6762 calculate D2E/DX2 analytically ! ! A39 A(19,20,21) 118.0388 calculate D2E/DX2 analytically ! ! A40 A(19,20,25) 122.8627 calculate D2E/DX2 analytically ! ! A41 A(21,20,25) 119.0985 calculate D2E/DX2 analytically ! ! A42 A(20,21,22) 120.4598 calculate D2E/DX2 analytically ! ! A43 A(20,21,30) 118.3861 calculate D2E/DX2 analytically ! ! A44 A(22,21,30) 121.154 calculate D2E/DX2 analytically ! ! A45 A(21,22,23) 120.0426 calculate D2E/DX2 analytically ! ! A46 A(21,22,29) 119.9245 calculate D2E/DX2 analytically ! ! A47 A(23,22,29) 120.0329 calculate D2E/DX2 analytically ! ! A48 A(22,23,24) 119.9976 calculate D2E/DX2 analytically ! ! A49 A(22,23,28) 120.0429 calculate D2E/DX2 analytically ! ! A50 A(24,23,28) 119.9595 calculate D2E/DX2 analytically ! ! A51 A(23,24,25) 120.0182 calculate D2E/DX2 analytically ! ! A52 A(23,24,27) 120.1279 calculate D2E/DX2 analytically ! ! A53 A(25,24,27) 119.8539 calculate D2E/DX2 analytically ! ! A54 A(20,25,24) 120.3831 calculate D2E/DX2 analytically ! ! A55 A(20,25,26) 120.7755 calculate D2E/DX2 analytically ! ! A56 A(24,25,26) 118.8411 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 83.0959 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,6) -55.9322 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) -152.6282 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,6) 68.3437 calculate D2E/DX2 analytically ! ! D5 D(33,1,2,3) -37.7752 calculate D2E/DX2 analytically ! ! D6 D(33,1,2,6) -176.8033 calculate D2E/DX2 analytically ! ! D7 D(2,1,19,20) -173.3706 calculate D2E/DX2 analytically ! ! D8 D(2,1,19,31) 7.4907 calculate D2E/DX2 analytically ! ! D9 D(32,1,19,20) 61.1558 calculate D2E/DX2 analytically ! ! D10 D(32,1,19,31) -117.9828 calculate D2E/DX2 analytically ! ! D11 D(33,1,19,20) -54.4899 calculate D2E/DX2 analytically ! ! D12 D(33,1,19,31) 126.3714 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -150.6585 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,18) 32.7167 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -5.1968 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,18) 178.1785 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,5) 160.8573 calculate D2E/DX2 analytically ! ! D18 D(3,2,6,5) 9.4632 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.877 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) 177.6654 calculate D2E/DX2 analytically ! ! D21 D(18,3,4,5) 172.5603 calculate D2E/DX2 analytically ! ! D22 D(18,3,4,7) -11.6513 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.5119 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) -176.7193 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,8) -40.7197 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,12) 138.1406 calculate D2E/DX2 analytically ! ! D27 D(5,4,7,8) 135.0459 calculate D2E/DX2 analytically ! ! D28 D(5,4,7,12) -46.0938 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,2) -8.45 calculate D2E/DX2 analytically ! ! D30 D(4,7,8,9) 178.6665 calculate D2E/DX2 analytically ! ! D31 D(4,7,8,17) -1.6 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,9) -0.2285 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,17) 179.505 calculate D2E/DX2 analytically ! ! D34 D(4,7,12,11) -177.9526 calculate D2E/DX2 analytically ! ! D35 D(4,7,12,13) 2.3883 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,11) 0.9157 calculate D2E/DX2 analytically ! ! D37 D(8,7,12,13) -178.7433 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) -0.4493 calculate D2E/DX2 analytically ! ! D39 D(7,8,9,16) 179.678 calculate D2E/DX2 analytically ! ! D40 D(17,8,9,10) 179.8203 calculate D2E/DX2 analytically ! ! D41 D(17,8,9,16) -0.0524 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,11) 0.4442 calculate D2E/DX2 analytically ! ! D43 D(8,9,10,15) -179.8276 calculate D2E/DX2 analytically ! ! D44 D(16,9,10,11) -179.6838 calculate D2E/DX2 analytically ! ! D45 D(16,9,10,15) 0.0444 calculate D2E/DX2 analytically ! ! D46 D(9,10,11,12) 0.2446 calculate D2E/DX2 analytically ! ! D47 D(9,10,11,14) 179.6897 calculate D2E/DX2 analytically ! ! D48 D(15,10,11,12) -179.4836 calculate D2E/DX2 analytically ! ! D49 D(15,10,11,14) -0.0384 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,7) -0.932 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) 178.7233 calculate D2E/DX2 analytically ! ! D52 D(14,11,12,7) 179.6201 calculate D2E/DX2 analytically ! ! D53 D(14,11,12,13) -0.7246 calculate D2E/DX2 analytically ! ! D54 D(1,19,20,21) -179.6067 calculate D2E/DX2 analytically ! ! D55 D(1,19,20,25) 0.3617 calculate D2E/DX2 analytically ! ! D56 D(31,19,20,21) -0.4812 calculate D2E/DX2 analytically ! ! D57 D(31,19,20,25) 179.4872 calculate D2E/DX2 analytically ! ! D58 D(19,20,21,22) -179.922 calculate D2E/DX2 analytically ! ! D59 D(19,20,21,30) 0.0528 calculate D2E/DX2 analytically ! ! D60 D(25,20,21,22) 0.1084 calculate D2E/DX2 analytically ! ! D61 D(25,20,21,30) -179.9168 calculate D2E/DX2 analytically ! ! D62 D(19,20,25,24) 179.9927 calculate D2E/DX2 analytically ! ! D63 D(19,20,25,26) -0.1616 calculate D2E/DX2 analytically ! ! D64 D(21,20,25,24) -0.0392 calculate D2E/DX2 analytically ! ! D65 D(21,20,25,26) 179.8065 calculate D2E/DX2 analytically ! ! D66 D(20,21,22,23) -0.0941 calculate D2E/DX2 analytically ! ! D67 D(20,21,22,29) 179.9385 calculate D2E/DX2 analytically ! ! D68 D(30,21,22,23) 179.9318 calculate D2E/DX2 analytically ! ! D69 D(30,21,22,29) -0.0356 calculate D2E/DX2 analytically ! ! D70 D(21,22,23,24) 0.0096 calculate D2E/DX2 analytically ! ! D71 D(21,22,23,28) -179.965 calculate D2E/DX2 analytically ! ! D72 D(29,22,23,24) 179.977 calculate D2E/DX2 analytically ! ! D73 D(29,22,23,28) 0.0024 calculate D2E/DX2 analytically ! ! D74 D(22,23,24,25) 0.0593 calculate D2E/DX2 analytically ! ! D75 D(22,23,24,27) -179.9271 calculate D2E/DX2 analytically ! ! D76 D(28,23,24,25) -179.9661 calculate D2E/DX2 analytically ! ! D77 D(28,23,24,27) 0.0475 calculate D2E/DX2 analytically ! ! D78 D(23,24,25,20) -0.044 calculate D2E/DX2 analytically ! ! D79 D(23,24,25,26) -179.8927 calculate D2E/DX2 analytically ! ! D80 D(27,24,25,20) 179.9424 calculate D2E/DX2 analytically ! ! D81 D(27,24,25,26) 0.0938 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085868 0.244660 -0.154112 2 7 0 0.217217 0.473443 1.240396 3 6 0 1.992391 1.033074 2.286517 4 6 0 1.896949 0.529659 3.408052 5 7 0 -0.018272 -0.545339 3.238779 6 7 0 -0.250178 -0.281750 2.135667 7 6 0 2.329378 0.202745 4.743079 8 6 0 3.663904 -0.169275 4.964765 9 6 0 4.110802 -0.462003 6.246104 10 6 0 3.240048 -0.380405 7.328697 11 6 0 1.914581 -0.012208 7.118253 12 6 0 1.457610 0.268037 5.837511 13 1 0 0.422178 0.534027 5.673089 14 1 0 1.229183 0.048702 7.955395 15 1 0 3.590947 -0.606459 8.328538 16 1 0 5.143409 -0.752847 6.399506 17 1 0 4.341715 -0.229804 4.122570 18 1 0 2.378229 1.637904 1.499717 19 6 0 0.270079 -1.155759 -0.676865 20 6 0 0.126436 -1.418152 -2.142971 21 6 0 0.442935 -2.696546 -2.616636 22 6 0 0.329515 -2.994085 -3.965814 23 6 0 -0.103946 -2.018409 -4.861355 24 6 0 -0.422883 -0.745151 -4.401733 25 6 0 -0.308228 -0.445062 -3.049350 26 1 0 -0.563152 0.551423 -2.712179 27 1 0 -0.761166 0.014541 -5.095844 28 1 0 -0.193145 -2.251141 -5.915862 29 1 0 0.577748 -3.986197 -4.323164 30 1 0 0.776710 -3.440831 -1.905234 31 8 0 0.639470 -2.016551 0.089689 32 1 0 -1.143552 0.443988 -0.366908 33 1 0 0.483225 0.994042 -0.708538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.445287 0.000000 3 C 3.301125 2.135134 0.000000 4 C 4.086783 2.742880 1.233035 0.000000 5 N 3.484304 2.255417 2.727811 2.202804 0.000000 6 N 2.355248 1.261064 2.603964 2.624404 1.157633 7 C 5.460554 4.099182 2.614900 1.440891 2.886869 8 C 6.358854 5.115042 3.378255 2.456419 4.083977 9 C 7.685972 6.410317 4.732995 3.733507 5.108836 10 C 8.212482 6.850837 5.383136 4.243064 5.231758 11 C 7.546858 6.137272 4.944122 3.749603 4.366975 12 C 6.187279 4.765945 3.671625 2.482687 3.097293 13 H 5.856459 4.437842 3.766097 2.702843 2.699054 14 H 8.217777 6.804094 5.804106 4.621208 4.914825 15 H 9.284326 7.924013 6.461382 5.326497 6.239859 16 H 8.443356 7.237925 5.480429 4.597077 6.056088 17 H 6.174028 5.080647 3.238098 2.657857 4.459836 18 H 3.278422 2.468439 1.064775 2.258668 3.678873 19 C 1.536600 2.516542 4.066815 4.708916 3.973415 20 C 2.601072 3.877312 5.395429 6.143495 5.453987 21 C 3.872254 4.997647 6.352306 6.987089 6.255101 22 C 5.019072 6.256276 7.620683 8.321509 7.617314 23 C 5.223020 6.598775 8.049736 8.881403 8.233434 24 C 4.374425 5.807609 7.329961 8.246181 7.653826 25 C 2.984554 4.418333 5.995766 6.892817 6.295609 26 H 2.620231 4.029629 5.634692 6.596196 6.075663 27 H 4.992965 6.427734 7.944731 8.924526 8.386376 28 H 6.279992 7.668363 9.101740 9.951719 9.313850 29 H 5.976749 7.139438 8.419156 9.050135 8.329329 30 H 4.170528 5.052678 6.250158 6.726866 5.956235 31 O 2.387180 2.775336 3.994578 4.367604 3.537492 32 H 1.097137 2.106178 4.149919 4.847918 3.904612 33 H 1.092167 2.034730 3.354021 4.377279 4.266439 6 7 8 9 10 6 N 0.000000 7 C 3.699654 0.000000 8 C 4.830784 1.403033 0.000000 9 C 5.995525 2.423725 1.388250 0.000000 10 C 6.257713 2.802642 2.410893 1.391718 0.000000 11 C 5.439209 2.420685 2.778905 2.405483 1.391660 12 C 4.113691 1.400722 2.412604 2.781965 2.412715 13 H 3.692006 2.147575 3.391923 3.863466 3.393761 14 H 6.013896 3.398990 3.862544 3.389133 2.149526 15 H 7.294609 3.886113 3.392848 2.151197 1.083472 16 H 6.891518 3.402304 2.141956 1.083697 2.150556 17 H 5.003595 2.149798 1.082767 2.148635 3.393464 18 H 3.316327 3.547036 4.114051 5.471710 6.228428 19 C 2.990802 5.955002 6.657266 7.947324 8.573851 20 C 4.442971 7.409315 8.036994 9.336272 10.024171 21 C 5.375503 8.132033 8.616227 9.848583 10.587634 22 C 6.702304 9.490205 9.942481 11.180020 11.952762 23 C 7.210803 10.153805 10.684972 11.981742 12.746087 24 C 6.556079 9.596929 10.235465 11.576308 12.294434 25 C 5.187913 8.252186 8.948738 10.292403 10.968058 26 H 4.928868 8.004323 8.793343 10.154985 10.777376 27 H 7.255595 10.314616 10.992310 12.353257 13.058902 28 H 8.289082 11.224871 11.730262 13.024531 13.809592 29 H 7.491655 10.139636 10.505183 11.688107 12.484208 30 H 5.230982 7.738636 8.138541 9.296983 10.034925 31 O 2.826134 5.425413 6.027105 7.236588 7.864046 32 H 2.754577 6.183155 7.205169 8.494762 8.894825 33 H 3.202347 5.809867 6.607298 7.977870 8.607341 11 12 13 14 15 11 C 0.000000 12 C 1.388402 0.000000 13 H 2.148055 1.081622 0.000000 14 H 1.083645 2.141429 2.468951 0.000000 15 H 2.151308 3.394271 4.288731 2.479193 0.000000 16 H 3.389760 3.865637 4.947095 4.287707 2.480470 17 H 3.861664 3.392186 4.283727 4.945298 4.289019 18 H 5.874163 4.641178 4.739379 6.746974 7.289763 19 C 8.048352 6.773074 6.572704 8.768497 9.613906 20 C 9.536478 8.264584 8.061592 10.263757 11.059574 21 C 10.204875 9.016148 8.896998 10.950909 11.579088 22 C 11.587087 10.393230 10.264727 12.336255 12.941746 23 C 12.313014 11.051336 10.852016 13.050642 13.770225 24 C 11.777565 10.459681 10.190803 12.492324 13.348778 25 C 10.416736 9.088619 8.807556 11.122583 12.028547 26 H 10.153533 8.789823 8.442979 10.828774 11.853044 27 H 12.503780 11.159099 10.846202 13.202178 14.125883 28 H 13.391919 12.133138 11.934805 14.132377 14.829945 29 H 12.185473 11.050429 10.971860 12.940935 13.437543 30 H 9.719749 8.612167 8.564821 10.469650 10.985612 31 O 7.419165 6.239083 6.142232 8.153672 8.864435 32 H 8.098637 6.729920 6.240287 8.662959 9.956389 33 H 8.019974 6.657873 6.398477 8.747220 9.689596 16 17 18 19 20 16 H 0.000000 17 H 2.469964 0.000000 18 H 6.113088 3.771336 0.000000 19 C 8.601553 6.361619 4.121451 0.000000 20 C 9.929076 7.644459 5.261105 1.496312 0.000000 21 C 10.351967 8.167142 6.283087 2.483267 1.399579 22 C 11.646312 9.442508 7.451482 3.768310 2.418173 23 C 12.487729 10.182039 7.745518 4.288824 2.793384 24 C 12.151149 9.779097 6.953581 3.810963 2.420060 25 C 10.913109 8.550131 5.678891 2.543268 1.399057 26 H 10.829993 8.448777 5.250927 2.784106 2.163044 27 H 12.945886 10.539368 7.482816 4.686197 3.399987 28 H 13.505258 11.199147 8.759421 5.372293 3.876946 29 H 12.094439 9.980399 8.293262 4.626179 3.398791 30 H 9.760226 7.704179 6.320767 2.643315 2.137897 31 O 7.854693 5.758751 4.285616 1.210380 2.367711 32 H 9.313573 7.120222 4.160849 2.157224 2.869640 33 H 8.677166 6.302805 2.980266 2.160573 2.829059 21 22 23 24 25 21 C 0.000000 22 C 1.386245 0.000000 23 C 2.407844 1.393494 0.000000 24 C 2.782833 2.411190 1.390740 0.000000 25 C 2.412606 2.782830 2.408426 1.390015 0.000000 26 H 3.401565 3.865111 3.381400 2.134332 1.082430 27 H 3.866048 3.393875 2.149374 1.083216 2.145817 28 H 3.389377 2.151239 1.083562 2.147877 3.389994 29 H 2.143271 1.083331 2.150941 3.392907 3.866160 30 H 1.082339 2.155355 3.396688 3.865000 3.385368 31 O 2.797359 4.183151 5.006547 4.787267 3.636107 32 H 4.176263 5.190607 5.229171 4.267696 2.946807 33 H 4.154865 5.151566 5.163867 4.181569 2.859514 26 27 28 29 30 26 H 0.000000 27 H 2.451390 0.000000 28 H 4.272571 2.475559 0.000000 29 H 4.948427 4.289013 2.478182 0.000000 30 H 4.287713 4.948197 4.294313 2.486644 0.000000 31 O 3.986384 5.742549 6.067531 4.832866 2.455020 32 H 2.418409 4.763768 6.241625 6.183961 4.598442 33 H 2.303344 4.664375 6.172918 6.154449 4.602859 31 32 33 31 O 0.000000 32 H 3.072767 0.000000 33 H 3.118533 1.750907 0.000000 Stoichiometry C16H13N3O Framework group C1[X(C16H13N3O)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554431 -1.315468 -0.253643 2 7 0 0.112017 -1.373019 -0.183041 3 6 0 -1.451783 -0.643566 -1.440509 4 6 0 -2.408600 -0.420486 -0.695450 5 7 0 -1.555415 -0.931444 1.270089 6 7 0 -0.488616 -1.204324 0.912890 7 6 0 -3.739466 0.018989 -0.361050 8 6 0 -4.250625 1.184191 -0.952253 9 6 0 -5.540003 1.612389 -0.666965 10 6 0 -6.344929 0.883604 0.203578 11 6 0 -5.846268 -0.273425 0.794627 12 6 0 -4.552708 -0.699441 0.524681 13 1 0 -4.159628 -1.587532 1.000799 14 1 0 -6.465078 -0.843609 1.477454 15 1 0 -7.352015 1.217495 0.423134 16 1 0 -5.917830 2.517425 -1.128003 17 1 0 -3.625030 1.749279 -1.631731 18 1 0 -0.907633 -0.765949 -2.347520 19 6 0 2.181248 -0.016381 0.276089 20 6 0 3.653909 0.179352 0.097467 21 6 0 4.225033 1.359248 0.587862 22 6 0 5.584258 1.593000 0.448066 23 6 0 6.393162 0.649614 -0.182428 24 6 0 5.836858 -0.527221 -0.672065 25 6 0 4.473843 -0.762212 -0.533821 26 1 0 4.061293 -1.685280 -0.920344 27 1 0 6.463884 -1.262522 -1.161480 28 1 0 7.455700 0.832067 -0.291198 29 1 0 6.017058 2.509734 0.830018 30 1 0 3.580320 2.079046 1.075400 31 8 0 1.493452 0.808685 0.833960 32 1 0 2.010244 -2.166798 0.267108 33 1 0 1.805045 -1.434447 -1.309988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2347504 0.1119562 0.1089362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 658 symmetry adapted cartesian basis functions of A symmetry. There are 618 symmetry adapted basis functions of A symmetry. 618 basis functions, 944 primitive gaussians, 658 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1300.5971300451 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 618 RedAO= T EigKep= 1.37D-06 NBF= 618 NBsUse= 617 1.00D-06 EigRej= 3.72D-07 NBFU= 617 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199587/Gau-608231.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) = -857.082971764 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 617 NBasis= 618 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 617 NOA= 69 NOB= 69 NVA= 548 NVB= 548 **** Warning!!: The largest alpha MO coefficient is 0.17522374D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 4.15D+02 9.24D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 1.60D+02 2.43D+00. 99 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 2.59D+00 2.10D-01. 99 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.42D-02 9.73D-03. 99 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 4.43D-05 4.61D-04. 99 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 8.71D-08 2.74D-05. 50 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.17D-10 8.57D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.64D-13 3.21D-08. 1 vectors produced by pass 8 Test12= 3.78D-14 1.00D-09 XBig12= 2.68D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.87D-15 Solved reduced A of dimension 648 with 102 vectors. Isotropic polarizability for W= 0.000000 232.21 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12925 -14.43795 -14.36959 -14.36794 -10.27830 Alpha occ. eigenvalues -- -10.23680 -10.20494 -10.20427 -10.20071 -10.19807 Alpha occ. eigenvalues -- -10.19614 -10.19553 -10.19492 -10.18589 -10.18087 Alpha occ. eigenvalues -- -10.17379 -10.17243 -10.17196 -10.17156 -10.17103 Alpha occ. eigenvalues -- -1.12015 -1.06547 -0.94592 -0.88578 -0.86270 Alpha occ. eigenvalues -- -0.79773 -0.78695 -0.77480 -0.76209 -0.74824 Alpha occ. eigenvalues -- -0.73219 -0.66076 -0.63368 -0.62347 -0.60763 Alpha occ. eigenvalues -- -0.59502 -0.55595 -0.54882 -0.53395 -0.51779 Alpha occ. eigenvalues -- -0.51500 -0.50497 -0.47955 -0.47839 -0.47418 Alpha occ. eigenvalues -- -0.47021 -0.45631 -0.45546 -0.44792 -0.44116 Alpha occ. eigenvalues -- -0.43263 -0.42511 -0.42036 -0.40391 -0.38415 Alpha occ. eigenvalues -- -0.37950 -0.37622 -0.36883 -0.35958 -0.34861 Alpha occ. eigenvalues -- -0.32278 -0.30547 -0.28510 -0.28143 -0.27982 Alpha occ. eigenvalues -- -0.26930 -0.25554 -0.25365 -0.22760 Alpha virt. eigenvalues -- -0.08095 -0.05729 -0.03668 -0.03094 -0.01222 Alpha virt. eigenvalues -- -0.01017 -0.00154 0.00295 0.00908 0.01250 Alpha virt. eigenvalues -- 0.01657 0.02217 0.02952 0.03270 0.03398 Alpha virt. eigenvalues -- 0.03713 0.04013 0.04620 0.05261 0.05600 Alpha virt. eigenvalues -- 0.06000 0.06082 0.06561 0.06677 0.07201 Alpha virt. eigenvalues -- 0.07618 0.07896 0.08824 0.09025 0.09101 Alpha virt. eigenvalues -- 0.09665 0.10172 0.10593 0.11127 0.11621 Alpha virt. eigenvalues -- 0.12325 0.12461 0.12575 0.12912 0.13399 Alpha virt. eigenvalues -- 0.13690 0.14325 0.14334 0.14461 0.14860 Alpha virt. eigenvalues -- 0.14933 0.15252 0.15477 0.15910 0.16393 Alpha virt. eigenvalues -- 0.16547 0.17080 0.17201 0.17555 0.17738 Alpha virt. eigenvalues -- 0.18243 0.18328 0.18684 0.18971 0.19530 Alpha virt. eigenvalues -- 0.19820 0.20301 0.20433 0.20578 0.20895 Alpha virt. eigenvalues -- 0.21018 0.21393 0.21586 0.21745 0.21969 Alpha virt. eigenvalues -- 0.22328 0.22648 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0.025967 10 C 0.000204 -0.004604 -0.082675 -0.071933 0.023093 -0.027225 11 C -0.002848 0.002180 0.076424 0.203894 -0.016314 0.077672 12 C 0.015739 -0.068905 -0.296264 -0.127929 0.165525 -0.130167 13 H -0.000125 -0.004009 -0.007769 -0.014982 0.005478 -0.001679 14 H 0.000004 0.000022 0.000919 0.004113 0.000114 0.000029 15 H -0.000001 0.000001 0.000055 -0.000703 -0.000004 0.000013 16 H -0.000000 -0.000012 -0.000257 0.004505 0.000026 -0.000038 17 H 0.000283 0.000370 0.006234 -0.021060 0.000024 -0.000004 18 H 0.000909 -0.047616 0.420041 -0.044603 0.023767 -0.010904 19 C -0.395723 -0.073399 -0.213988 0.309657 0.054596 0.115960 20 C -0.690002 0.033766 -0.088766 0.084370 -0.011797 -0.016084 21 C -0.507189 0.021702 0.029297 -0.020341 0.018449 -0.003885 22 C -0.118267 -0.006426 0.000433 0.004152 0.002611 0.000839 23 C -0.033126 0.000266 0.000665 -0.000782 0.000269 -0.000496 24 C 0.003509 0.008633 -0.015329 0.010888 -0.005585 0.003829 25 C 0.241039 -0.016620 -0.039794 0.039286 -0.018700 0.025955 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0.224278 23 C -0.064636 -0.580787 0.222486 0.375250 5.373507 0.059232 24 C 0.202493 0.121925 -0.907625 0.224278 0.059232 7.570172 25 C 0.182425 -0.314336 -1.303503 0.006151 0.358117 -1.022190 26 H 0.005140 -0.067730 0.030313 -0.003257 0.022929 -0.080420 27 H -0.000305 0.033438 0.002445 0.012940 -0.073125 0.383559 28 H -0.000202 0.000592 0.017683 -0.066394 0.427893 -0.063599 29 H 0.005274 0.017499 -0.044951 0.422396 -0.075385 0.021863 30 H 0.044527 -0.140200 0.509144 -0.105194 0.032751 -0.016733 31 O 0.291918 -0.007157 0.067014 0.090096 -0.000551 -0.021741 32 H 0.001001 -0.030140 0.015237 -0.000474 0.001494 0.012713 33 H -0.060766 0.015251 0.012665 -0.001522 0.000808 -0.009933 25 26 27 28 29 30 1 C 0.241039 -0.011194 0.003718 0.000076 0.000194 0.010775 2 N -0.016620 0.001083 0.000017 -0.000001 0.000005 0.000296 3 C -0.039794 0.000357 0.000009 -0.000000 -0.000001 0.000374 4 C 0.039286 -0.000229 -0.000004 -0.000000 0.000002 -0.000304 5 N -0.018700 0.000152 -0.000001 -0.000000 -0.000000 0.000077 6 N 0.025955 -0.001196 -0.000010 0.000000 -0.000002 -0.000206 7 C -0.002958 -0.000001 0.000000 -0.000000 0.000000 0.000021 8 C -0.000875 -0.000002 -0.000000 0.000000 -0.000000 -0.000003 9 C -0.000344 0.000000 0.000000 0.000000 -0.000000 0.000002 10 C 0.000033 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.000101 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 C 0.001944 0.000005 0.000000 -0.000000 0.000000 0.000004 13 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H -0.000012 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 H 0.000444 0.000002 -0.000000 0.000000 -0.000000 -0.000000 19 C 0.182425 0.005140 -0.000305 -0.000202 0.005274 0.044527 20 C -0.314336 -0.067730 0.033438 0.000592 0.017499 -0.140200 21 C -1.303503 0.030313 0.002445 0.017683 -0.044951 0.509144 22 C 0.006151 -0.003257 0.012940 -0.066394 0.422396 -0.105194 23 C 0.358117 0.022929 -0.073125 0.427893 -0.075385 0.032751 24 C -1.022190 -0.080420 0.383559 -0.063599 0.021863 -0.016733 25 C 8.350620 0.425625 -0.024397 0.021630 -0.008807 0.003768 26 H 0.425625 0.587123 -0.005773 -0.000421 0.000111 -0.000355 27 H -0.024397 -0.005773 0.582109 -0.005562 -0.000379 0.000096 28 H 0.021630 -0.000421 -0.005562 0.580467 -0.005626 -0.000331 29 H -0.008807 0.000111 -0.000379 -0.005626 0.578925 -0.005286 30 H 0.003768 -0.000355 0.000096 -0.000331 -0.005286 0.530331 31 O -0.131596 0.000435 0.000018 0.000007 0.000135 0.008170 32 H -0.001127 -0.000996 -0.000007 0.000000 -0.000002 0.000006 33 H -0.020183 0.000409 -0.000006 -0.000000 -0.000001 0.000031 31 32 33 1 C -0.057595 0.361353 0.454764 2 N -0.012586 -0.002991 -0.089928 3 C -0.023492 0.005592 0.001746 4 C 0.023020 -0.006236 -0.003994 5 N -0.000421 -0.028139 0.023091 6 N 0.036107 -0.004600 0.001679 7 C -0.002540 -0.001002 0.000921 8 C 0.001316 -0.000086 0.000252 9 C 0.000091 0.000024 -0.000029 10 C 0.000015 -0.000011 0.000007 11 C -0.000203 0.000065 -0.000009 12 C -0.001705 -0.000190 0.000240 13 H -0.000003 0.000001 -0.000001 14 H -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 17 H 0.000006 0.000000 -0.000001 18 H 0.000195 -0.000342 0.002610 19 C 0.291918 0.001001 -0.060766 20 C -0.007157 -0.030140 0.015251 21 C 0.067014 0.015237 0.012665 22 C 0.090096 -0.000474 -0.001522 23 C -0.000551 0.001494 0.000808 24 C -0.021741 0.012713 -0.009933 25 C -0.131596 -0.001127 -0.020183 26 H 0.000435 -0.000996 0.000409 27 H 0.000018 -0.000007 -0.000006 28 H 0.000007 0.000000 -0.000000 29 H 0.000135 -0.000002 -0.000001 30 H 0.008170 0.000006 0.000031 31 O 8.169716 -0.000844 0.001025 32 H -0.000844 0.562480 -0.037020 33 H 0.001025 -0.037020 0.560428 Mulliken charges: 1 1 C -0.331699 2 N 0.235940 3 C -0.253911 4 C 0.099617 5 N 0.039044 6 N -0.085149 7 C 0.662895 8 C -0.442441 9 C -0.156969 10 C -0.078533 11 C -0.287386 12 C -0.235774 13 H 0.098664 14 H 0.083667 15 H 0.083036 16 H 0.082889 17 H 0.091063 18 H 0.134693 19 C 0.028895 20 C 1.205137 21 C 0.171236 22 C -0.244964 23 C -0.046742 24 C -0.479546 25 C -0.751693 26 H 0.097891 27 H 0.091221 28 H 0.093788 29 H 0.094036 30 H 0.128242 31 O -0.428848 32 H 0.154240 33 H 0.147465 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029995 2 N 0.235940 3 C -0.119218 4 C 0.099617 5 N 0.039044 6 N -0.085149 7 C 0.662895 8 C -0.351379 9 C -0.074080 10 C 0.004503 11 C -0.203719 12 C -0.137110 19 C 0.028895 20 C 1.205137 21 C 0.299478 22 C -0.150929 23 C 0.047046 24 C -0.388326 25 C -0.653802 31 O -0.428848 APT charges: 1 1 C 0.333121 2 N -0.295959 3 C -0.118511 4 C -0.051577 5 N -0.039041 6 N -0.107105 7 C 0.230731 8 C -0.094220 9 C -0.014860 10 C -0.066568 11 C -0.018320 12 C -0.069485 13 H 0.060555 14 H 0.023004 15 H 0.026939 16 H 0.021252 17 H 0.044569 18 H 0.155305 19 C 0.947142 20 C -0.306382 21 C -0.021494 22 C -0.065367 23 C 0.012537 24 C -0.079792 25 C 0.008309 26 H 0.053374 27 H 0.032003 28 H 0.036774 29 H 0.030947 30 H 0.087653 31 O -0.709776 32 H -0.061705 33 H 0.015949 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.287365 2 N -0.295959 3 C 0.036794 4 C -0.051577 5 N -0.039041 6 N -0.107105 7 C 0.230731 8 C -0.049652 9 C 0.006391 10 C -0.039628 11 C 0.004684 12 C -0.008931 19 C 0.947142 20 C -0.306382 21 C 0.066160 22 C -0.034421 23 C 0.049311 24 C -0.047789 25 C 0.061682 31 O -0.709776 Electronic spatial extent (au): = 9460.4069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4848 Y= -0.9334 Z= -2.2212 Tot= 5.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.2264 YY= -111.3609 ZZ= -116.9031 XY= -4.4841 XZ= -3.7520 YZ= -0.4000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.2704 YY= -5.8641 ZZ= -11.4063 XY= -4.4841 XZ= -3.7520 YZ= -0.4000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 106.2282 YYY= 4.9898 ZZZ= -4.6824 XYY= 17.0827 XXY= 31.0739 XXZ= 10.8858 XZZ= 3.8219 YZZ= -4.2377 YYZ= 2.0904 XYZ= 29.6953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10480.5894 YYYY= -844.2651 ZZZZ= -517.8969 XXXY= -12.8144 XXXZ= -273.2178 YYYX= 1.1489 YYYZ= -4.6847 ZZZX= 0.4803 ZZZY= 6.2370 XXYY= -1999.5878 XXZZ= -2177.6804 YYZZ= -222.2429 XXYZ= 5.0743 YYXZ= 26.8023 ZZXY= -8.6034 N-N= 1.300597130045D+03 E-N=-4.595979632108D+03 KE= 8.536179706566D+02 Exact polarizability: 352.327 -20.096 182.047 -23.328 0.917 162.270 Approx polarizability: 477.771 -44.472 312.973 -66.335 5.968 310.819 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 --- -418.3489 -1.8896 -0.8883 -0.0010 0.0007 0.0012 Low frequencies --- 1.9567 13.8929 20.5829 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 73.9929748 91.5155993 76.7088019 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 -- -418.3489 13.8875 20.5815 Red. masses -- 10.1629 6.0361 4.2846 Frc consts -- 1.0480 0.0007 0.0011 IR Inten -- 67.6314 0.5072 0.6286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 -0.12 0.00 -0.12 0.06 0.00 -0.02 -0.00 2 7 -0.20 0.19 -0.16 0.00 -0.17 0.05 0.00 -0.03 0.01 3 6 0.29 -0.10 0.33 0.06 -0.09 0.03 0.00 -0.01 0.01 4 6 0.21 -0.08 0.41 0.05 -0.06 0.01 0.01 -0.01 0.02 5 7 -0.20 0.09 -0.37 -0.00 -0.13 0.03 0.01 -0.03 0.01 6 7 0.02 -0.05 0.11 -0.01 -0.16 0.04 0.01 -0.03 0.01 7 6 0.06 -0.03 0.01 0.07 0.01 -0.00 0.01 0.01 -0.00 8 6 0.05 -0.04 -0.01 0.17 0.08 0.05 -0.03 -0.08 -0.15 9 6 0.04 -0.03 -0.02 0.19 0.15 0.05 -0.03 -0.06 -0.18 10 6 0.02 -0.00 -0.02 0.12 0.15 -0.02 0.01 0.04 -0.05 11 6 0.01 -0.01 -0.01 0.02 0.08 -0.08 0.04 0.13 0.10 12 6 0.01 -0.01 -0.00 0.00 0.01 -0.07 0.04 0.12 0.12 13 1 0.00 0.01 0.03 -0.07 -0.05 -0.11 0.07 0.19 0.23 14 1 0.01 0.00 -0.01 -0.03 0.08 -0.13 0.07 0.22 0.19 15 1 0.03 0.02 -0.02 0.14 0.21 -0.02 0.01 0.06 -0.07 16 1 0.06 -0.02 -0.02 0.26 0.21 0.09 -0.06 -0.14 -0.29 17 1 0.06 -0.01 0.02 0.23 0.08 0.11 -0.06 -0.17 -0.25 18 1 -0.30 0.12 -0.07 0.07 -0.10 0.04 0.00 -0.02 0.01 19 6 -0.03 0.00 -0.03 -0.06 -0.08 0.02 0.01 -0.05 0.07 20 6 -0.01 -0.01 -0.00 -0.07 0.00 -0.00 -0.01 -0.01 0.02 21 6 -0.01 -0.01 -0.00 -0.13 0.06 -0.06 0.00 -0.06 0.13 22 6 -0.01 -0.01 -0.00 -0.15 0.13 -0.09 -0.01 -0.02 0.09 23 6 -0.01 -0.00 -0.00 -0.10 0.16 -0.06 -0.03 0.06 -0.06 24 6 -0.00 -0.00 0.00 -0.04 0.10 -0.01 -0.04 0.11 -0.18 25 6 -0.01 -0.01 -0.00 -0.02 0.03 0.02 -0.02 0.08 -0.13 26 1 -0.01 -0.01 -0.00 0.02 -0.01 0.07 -0.03 0.12 -0.22 27 1 -0.00 -0.00 0.00 -0.00 0.12 0.01 -0.05 0.18 -0.29 28 1 -0.01 -0.00 -0.00 -0.12 0.21 -0.09 -0.03 0.09 -0.10 29 1 -0.01 -0.00 0.00 -0.20 0.17 -0.13 -0.00 -0.06 0.18 30 1 -0.01 -0.01 -0.00 -0.17 0.04 -0.08 0.02 -0.12 0.25 31 8 0.00 0.01 -0.00 -0.09 -0.10 0.02 0.02 -0.10 0.16 32 1 -0.28 -0.00 -0.08 0.03 -0.08 0.09 0.01 -0.04 -0.05 33 1 -0.06 0.03 -0.10 0.02 -0.14 0.06 -0.01 0.04 -0.01 4 5 6 A A A Frequencies -- 24.5723 36.9041 61.7216 Red. masses -- 5.6316 5.0265 6.3264 Frc consts -- 0.0020 0.0040 0.0142 IR Inten -- 0.5640 0.8975 0.7116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.13 0.01 -0.01 -0.01 -0.01 0.07 -0.08 2 7 -0.01 0.06 0.12 0.01 0.04 -0.06 -0.01 0.09 -0.08 3 6 0.04 0.03 0.06 0.03 0.23 -0.01 -0.11 -0.25 -0.14 4 6 0.01 0.03 0.02 0.02 0.12 0.01 -0.08 -0.18 -0.12 5 7 -0.04 0.08 0.08 -0.03 -0.13 -0.06 -0.03 0.14 -0.13 6 7 -0.03 0.08 0.10 -0.02 -0.10 -0.06 -0.01 0.16 -0.08 7 6 -0.01 0.00 -0.02 -0.00 0.07 0.01 -0.05 -0.11 -0.08 8 6 0.03 0.07 0.07 -0.07 0.01 -0.04 0.00 -0.06 -0.03 9 6 0.00 0.03 0.02 -0.10 -0.05 -0.05 0.07 0.05 0.09 10 6 -0.05 -0.07 -0.12 -0.05 -0.05 -0.01 0.07 0.11 0.14 11 6 -0.09 -0.13 -0.21 0.02 0.00 0.04 0.01 0.05 0.07 12 6 -0.07 -0.09 -0.16 0.04 0.06 0.05 -0.05 -0.06 -0.04 13 1 -0.10 -0.14 -0.23 0.09 0.11 0.08 -0.09 -0.10 -0.08 14 1 -0.14 -0.21 -0.31 0.06 -0.00 0.07 0.02 0.09 0.11 15 1 -0.07 -0.10 -0.16 -0.07 -0.10 -0.02 0.12 0.20 0.24 16 1 0.03 0.08 0.09 -0.15 -0.09 -0.09 0.11 0.09 0.14 17 1 0.07 0.14 0.17 -0.11 0.02 -0.07 0.00 -0.10 -0.06 18 1 0.07 0.02 0.08 0.06 0.35 -0.01 -0.15 -0.37 -0.15 19 6 0.04 -0.01 0.13 0.03 -0.05 0.09 0.03 -0.02 0.09 20 6 0.03 -0.01 0.03 0.02 -0.03 0.04 0.02 -0.01 0.06 21 6 0.07 -0.03 0.02 -0.01 0.06 -0.13 0.01 0.03 -0.01 22 6 0.06 -0.03 -0.09 -0.02 0.09 -0.20 0.00 0.05 -0.06 23 6 0.00 -0.01 -0.19 -0.00 0.03 -0.07 0.01 0.03 -0.02 24 6 -0.04 0.01 -0.18 0.03 -0.06 0.11 0.02 -0.01 0.06 25 6 -0.03 0.01 -0.07 0.04 -0.09 0.16 0.03 -0.02 0.09 26 1 -0.06 0.02 -0.07 0.07 -0.16 0.31 0.04 -0.05 0.15 27 1 -0.08 0.02 -0.26 0.05 -0.12 0.21 0.03 -0.03 0.09 28 1 -0.01 -0.01 -0.28 -0.01 0.05 -0.12 0.00 0.05 -0.06 29 1 0.10 -0.04 -0.10 -0.05 0.17 -0.35 -0.01 0.09 -0.13 30 1 0.12 -0.04 0.09 -0.03 0.11 -0.22 0.01 0.04 -0.04 31 8 0.09 -0.03 0.22 0.05 -0.10 0.18 0.06 -0.09 0.24 32 1 -0.04 0.00 0.14 -0.03 -0.05 -0.04 -0.02 -0.01 -0.20 33 1 -0.01 0.00 0.13 0.05 0.05 -0.01 -0.02 0.21 -0.10 7 8 9 A A A Frequencies -- 85.9168 94.2394 118.2484 Red. masses -- 7.3783 4.6902 4.6820 Frc consts -- 0.0321 0.0245 0.0386 IR Inten -- 0.5048 2.2645 4.0369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 -0.02 0.01 -0.02 0.22 -0.04 0.17 -0.14 2 7 -0.04 -0.11 0.02 -0.00 0.03 0.05 -0.01 -0.01 0.00 3 6 0.10 0.02 -0.04 0.09 0.07 -0.08 0.10 -0.01 0.02 4 6 0.11 0.17 -0.07 0.03 0.00 -0.13 0.05 -0.00 -0.05 5 7 0.08 0.39 -0.01 -0.18 -0.06 -0.14 0.08 -0.07 0.14 6 7 0.02 0.17 0.01 -0.12 -0.04 -0.01 0.04 -0.03 0.04 7 6 0.10 0.11 -0.04 0.02 -0.03 -0.12 0.06 -0.01 -0.04 8 6 -0.02 0.07 -0.01 -0.02 -0.04 -0.08 0.05 -0.02 -0.04 9 6 -0.06 -0.06 0.04 0.02 -0.01 0.06 0.05 -0.02 -0.02 10 6 0.04 -0.15 0.06 0.10 0.01 0.15 0.08 -0.02 0.00 11 6 0.17 -0.11 0.02 0.13 -0.01 0.09 0.09 -0.02 -0.00 12 6 0.20 0.02 -0.02 0.09 -0.03 -0.05 0.08 -0.02 -0.03 13 1 0.30 0.05 -0.05 0.13 -0.04 -0.09 0.10 -0.01 -0.03 14 1 0.24 -0.18 0.04 0.19 -0.00 0.15 0.10 -0.02 0.01 15 1 0.01 -0.25 0.09 0.13 0.04 0.27 0.08 -0.02 0.03 16 1 -0.16 -0.09 0.07 -0.02 -0.01 0.10 0.04 -0.03 -0.01 17 1 -0.10 0.14 -0.02 -0.08 -0.04 -0.14 0.03 -0.02 -0.06 18 1 0.07 -0.11 -0.04 0.18 0.14 -0.04 0.12 -0.00 0.03 19 6 -0.06 -0.12 -0.01 -0.02 0.05 0.07 -0.09 0.13 0.01 20 6 -0.07 -0.08 0.00 -0.02 0.02 0.06 -0.10 0.11 -0.03 21 6 -0.12 -0.06 0.01 0.03 -0.00 0.05 -0.01 0.07 -0.05 22 6 -0.13 0.00 0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.03 23 6 -0.09 0.04 0.02 -0.02 -0.03 -0.07 -0.05 -0.16 0.03 24 6 -0.04 0.01 0.01 -0.06 -0.02 -0.06 -0.15 -0.11 0.02 25 6 -0.03 -0.04 0.00 -0.06 0.01 0.01 -0.17 0.03 -0.01 26 1 0.01 -0.06 0.00 -0.10 0.02 0.02 -0.24 0.06 -0.00 27 1 -0.00 0.04 0.02 -0.11 -0.02 -0.10 -0.20 -0.18 0.06 28 1 -0.10 0.08 0.03 -0.02 -0.05 -0.12 -0.03 -0.26 0.06 29 1 -0.17 0.02 0.02 0.07 -0.05 -0.01 0.09 -0.09 -0.04 30 1 -0.16 -0.09 0.01 0.07 0.01 0.09 0.05 0.14 -0.07 31 8 -0.08 -0.15 -0.00 -0.03 0.13 -0.05 -0.07 0.05 0.14 32 1 -0.03 -0.12 -0.04 -0.08 0.06 0.44 0.10 0.12 -0.36 33 1 -0.06 -0.11 -0.03 0.13 -0.23 0.28 -0.15 0.40 -0.19 10 11 12 A A A Frequencies -- 154.2993 173.4737 214.1697 Red. masses -- 4.8086 4.7166 4.6338 Frc consts -- 0.0675 0.0836 0.1252 IR Inten -- 0.1428 1.8848 1.1816 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.09 -0.08 0.03 -0.11 0.08 -0.07 0.05 2 7 0.02 -0.00 -0.07 -0.07 0.08 0.06 0.08 0.00 -0.06 3 6 -0.03 -0.03 -0.02 0.13 0.12 0.11 0.02 0.29 -0.01 4 6 0.01 -0.01 0.02 -0.02 0.00 -0.05 0.01 -0.04 0.08 5 7 0.08 -0.00 0.00 0.02 -0.03 0.21 0.12 0.14 -0.04 6 7 0.06 0.00 -0.05 -0.00 0.01 0.11 0.10 0.08 -0.07 7 6 0.02 0.01 0.04 -0.07 -0.08 -0.15 -0.04 -0.16 0.04 8 6 0.03 0.01 0.03 -0.08 -0.07 -0.14 0.04 -0.16 -0.01 9 6 0.02 -0.01 -0.01 -0.02 0.02 0.01 0.10 -0.02 -0.02 10 6 -0.01 -0.02 -0.05 0.04 0.09 0.12 0.04 0.09 0.01 11 6 -0.00 -0.00 -0.01 0.00 0.02 0.01 -0.08 0.03 0.00 12 6 0.01 0.01 0.04 -0.06 -0.07 -0.13 -0.12 -0.11 0.02 13 1 0.01 0.02 0.05 -0.07 -0.10 -0.18 -0.21 -0.15 0.03 14 1 -0.02 -0.01 -0.03 0.04 0.05 0.07 -0.15 0.10 0.00 15 1 -0.02 -0.04 -0.09 0.11 0.19 0.28 0.08 0.20 0.03 16 1 0.02 -0.01 -0.03 -0.01 0.04 0.05 0.18 0.01 -0.05 17 1 0.05 0.01 0.05 -0.11 -0.10 -0.19 0.11 -0.23 -0.01 18 1 -0.07 -0.06 -0.04 0.21 0.24 0.14 0.08 0.54 0.00 19 6 -0.02 0.02 0.06 0.02 -0.06 -0.05 -0.01 -0.02 0.01 20 6 0.01 -0.08 0.26 0.04 -0.10 0.02 -0.04 0.04 0.00 21 6 0.04 -0.07 0.21 -0.03 -0.08 0.03 -0.03 0.03 -0.00 22 6 0.00 -0.00 -0.04 -0.05 0.02 0.01 -0.02 -0.02 -0.00 23 6 -0.07 0.06 -0.23 0.00 0.09 -0.02 -0.05 -0.05 0.00 24 6 -0.08 -0.01 -0.05 0.07 0.04 -0.00 -0.08 -0.03 -0.00 25 6 -0.03 -0.08 0.21 0.09 -0.06 0.02 -0.08 0.01 -0.00 26 1 -0.05 -0.11 0.30 0.14 -0.09 0.03 -0.10 0.03 0.00 27 1 -0.12 0.02 -0.15 0.12 0.09 -0.01 -0.09 -0.05 -0.00 28 1 -0.11 0.15 -0.48 -0.02 0.17 -0.06 -0.04 -0.08 0.01 29 1 0.03 0.02 -0.13 -0.11 0.05 0.01 0.01 -0.03 -0.01 30 1 0.08 -0.08 0.27 -0.07 -0.12 0.03 -0.01 0.04 0.00 31 8 -0.08 0.10 -0.14 0.05 -0.01 -0.08 -0.08 -0.06 -0.00 32 1 0.05 -0.00 -0.23 -0.05 -0.07 -0.29 0.02 -0.02 0.19 33 1 0.00 0.24 -0.11 -0.22 0.16 -0.16 0.18 -0.18 0.09 13 14 15 A A A Frequencies -- 250.4173 297.0550 322.8465 Red. masses -- 6.1493 5.0152 6.9630 Frc consts -- 0.2272 0.2607 0.4276 IR Inten -- 3.3218 5.4195 13.8499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 0.00 0.08 -0.08 0.09 0.07 0.12 0.09 2 7 -0.08 0.27 0.01 0.07 0.35 -0.11 0.10 -0.11 -0.05 3 6 -0.06 0.11 -0.15 -0.00 -0.14 0.05 -0.01 -0.03 0.02 4 6 -0.02 -0.08 -0.08 0.01 0.01 0.03 0.04 0.03 0.07 5 7 -0.10 -0.07 0.10 0.14 -0.14 0.09 0.11 0.01 -0.08 6 7 -0.10 0.12 -0.01 0.15 0.04 -0.02 0.10 -0.06 -0.05 7 6 0.08 -0.06 0.12 0.00 0.06 -0.06 -0.01 0.02 -0.01 8 6 0.19 -0.03 0.11 -0.05 0.05 -0.05 -0.04 -0.01 -0.04 9 6 0.17 -0.04 -0.03 -0.06 0.02 0.01 -0.04 0.00 -0.00 10 6 0.09 -0.09 -0.14 -0.02 0.00 0.04 -0.01 0.03 0.05 11 6 0.06 -0.02 0.01 0.02 -0.01 -0.02 -0.02 -0.00 -0.02 12 6 0.09 -0.01 0.16 0.02 0.03 -0.07 -0.03 -0.01 -0.05 13 1 0.08 0.02 0.22 0.06 0.04 -0.09 -0.04 -0.03 -0.07 14 1 -0.00 0.02 -0.01 0.06 -0.04 -0.01 -0.01 -0.02 -0.02 15 1 0.03 -0.14 -0.31 -0.01 -0.01 0.09 0.01 0.07 0.11 16 1 0.20 -0.05 -0.07 -0.10 0.02 0.03 -0.04 -0.00 -0.00 17 1 0.27 -0.07 0.16 -0.10 0.09 -0.06 -0.07 -0.01 -0.06 18 1 0.05 0.21 -0.10 -0.11 -0.25 -0.01 -0.07 -0.09 -0.01 19 6 -0.00 -0.02 -0.02 0.04 -0.05 0.00 0.02 0.09 0.05 20 6 -0.02 -0.10 -0.05 -0.03 0.02 0.00 -0.03 -0.15 -0.07 21 6 -0.10 -0.09 -0.02 -0.05 0.02 0.01 -0.18 -0.13 -0.04 22 6 -0.12 -0.01 0.02 -0.05 -0.01 0.01 -0.22 -0.02 0.03 23 6 -0.07 0.04 0.03 -0.07 -0.03 0.01 -0.17 0.02 0.05 24 6 0.01 0.01 0.00 -0.07 -0.02 -0.00 -0.04 -0.02 -0.00 25 6 0.02 -0.08 -0.04 -0.07 -0.00 -0.01 -0.02 -0.15 -0.07 26 1 0.06 -0.09 -0.06 -0.10 0.01 0.00 0.04 -0.16 -0.10 27 1 0.07 0.05 0.01 -0.07 -0.02 -0.01 0.07 0.05 0.02 28 1 -0.08 0.09 0.05 -0.07 -0.05 0.02 -0.18 0.09 0.09 29 1 -0.18 0.01 0.04 -0.03 -0.02 0.00 -0.29 0.00 0.05 30 1 -0.17 -0.14 -0.04 -0.06 0.01 0.00 -0.30 -0.23 -0.06 31 8 0.08 0.04 -0.01 -0.04 -0.09 -0.04 0.27 0.28 0.10 32 1 -0.20 0.01 0.02 -0.23 -0.03 0.44 0.15 0.20 0.14 33 1 -0.11 0.01 0.01 0.28 -0.40 0.18 0.21 0.13 0.12 16 17 18 A A A Frequencies -- 376.2581 405.0430 410.2824 Red. masses -- 4.7822 3.7172 3.0534 Frc consts -- 0.3989 0.3593 0.3028 IR Inten -- 5.5371 2.1642 0.5193 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.04 0.08 0.01 -0.04 0.03 0.01 -0.02 2 7 0.15 0.02 0.13 0.12 0.04 0.15 0.05 0.01 0.07 3 6 0.22 -0.01 0.06 -0.14 0.01 -0.05 -0.05 0.01 -0.01 4 6 -0.02 -0.15 -0.19 0.02 0.09 0.12 0.01 0.03 0.04 5 7 -0.05 -0.05 -0.15 -0.10 -0.07 -0.09 -0.04 -0.03 -0.04 6 7 0.07 0.09 0.07 -0.00 0.08 0.07 0.00 0.04 0.03 7 6 -0.02 -0.05 -0.07 0.02 0.06 0.07 0.01 0.02 0.02 8 6 -0.02 0.06 0.11 -0.01 -0.04 -0.08 -0.01 -0.02 -0.04 9 6 -0.06 0.03 0.07 0.02 -0.00 -0.02 0.01 0.01 0.01 10 6 -0.15 -0.04 -0.08 0.08 0.03 0.06 0.02 0.01 0.02 11 6 -0.05 0.08 0.07 0.00 -0.06 -0.07 -0.01 -0.03 -0.04 12 6 -0.03 0.08 0.06 0.02 -0.02 -0.02 0.01 0.00 0.01 13 1 -0.05 0.12 0.14 0.03 -0.04 -0.07 0.02 0.01 0.01 14 1 0.01 0.11 0.14 -0.04 -0.12 -0.16 -0.03 -0.06 -0.09 15 1 -0.21 -0.13 -0.21 0.12 0.09 0.15 0.04 0.03 0.05 16 1 -0.01 0.06 0.09 -0.01 -0.02 -0.03 0.01 0.01 0.02 17 1 -0.02 0.15 0.20 -0.04 -0.11 -0.18 -0.03 -0.06 -0.09 18 1 0.41 0.17 0.14 -0.11 -0.08 -0.00 -0.02 -0.02 0.01 19 6 0.06 -0.03 0.00 0.07 -0.06 0.06 0.02 0.00 -0.04 20 6 0.01 -0.01 0.01 0.02 -0.02 0.06 0.00 0.01 -0.02 21 6 -0.05 0.01 -0.00 -0.04 0.06 -0.09 0.02 -0.09 0.19 22 6 -0.05 0.00 0.01 -0.02 -0.01 0.04 -0.04 0.08 -0.16 23 6 -0.07 -0.02 0.02 -0.04 -0.04 0.06 -0.03 0.00 -0.02 24 6 -0.05 -0.02 -0.02 -0.05 0.03 -0.10 0.02 -0.10 0.18 25 6 -0.04 -0.02 -0.01 -0.02 -0.03 0.03 -0.04 0.08 -0.16 26 1 -0.06 -0.01 -0.01 -0.03 -0.04 0.08 -0.09 0.19 -0.38 27 1 -0.03 0.00 -0.03 -0.06 0.10 -0.22 0.06 -0.20 0.38 28 1 -0.06 -0.03 0.04 -0.02 -0.08 0.14 -0.03 0.01 -0.04 29 1 -0.03 -0.00 -0.00 0.00 -0.04 0.07 -0.07 0.18 -0.35 30 1 -0.07 0.00 -0.03 -0.09 0.12 -0.23 0.06 -0.21 0.42 31 8 0.01 -0.05 -0.05 -0.01 -0.04 -0.07 -0.00 -0.03 -0.02 32 1 0.23 -0.07 -0.27 0.22 -0.15 -0.43 0.10 0.00 -0.08 33 1 -0.05 0.21 -0.11 -0.15 0.37 -0.15 -0.05 0.04 -0.05 19 20 21 A A A Frequencies -- 413.6835 425.5342 462.7290 Red. masses -- 2.9121 3.7894 7.0386 Frc consts -- 0.2936 0.4043 0.8880 IR Inten -- 0.3262 0.5738 2.5095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 -0.03 -0.02 0.04 -0.04 -0.18 -0.09 2 7 -0.01 -0.01 -0.02 -0.05 0.01 -0.08 -0.09 -0.03 -0.04 3 6 0.04 0.00 0.01 0.03 -0.01 0.01 -0.01 0.01 0.00 4 6 -0.00 -0.03 -0.03 -0.01 -0.02 -0.03 -0.03 0.01 -0.02 5 7 0.02 0.01 0.01 0.05 0.04 0.04 -0.01 0.07 0.06 6 7 0.00 -0.01 -0.01 -0.01 -0.05 -0.04 -0.07 -0.10 -0.01 7 6 -0.00 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 -0.02 -0.01 8 6 -0.07 -0.10 -0.14 -0.00 -0.00 0.01 0.01 -0.00 0.00 9 6 0.07 0.12 0.17 0.00 0.01 0.02 0.02 0.01 0.00 10 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 0.01 -0.01 -0.02 11 6 -0.07 -0.10 -0.15 -0.00 0.01 0.01 0.01 -0.00 0.01 12 6 0.07 0.12 0.16 0.00 0.01 0.01 0.00 -0.01 0.01 13 1 0.15 0.27 0.37 0.01 0.03 0.04 0.02 0.01 0.03 14 1 -0.15 -0.22 -0.32 0.00 0.02 0.02 0.01 0.02 0.03 15 1 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.01 -0.02 -0.04 16 1 0.16 0.25 0.36 0.02 0.03 0.04 0.02 0.02 0.02 17 1 -0.16 -0.22 -0.32 0.00 0.01 0.02 0.03 -0.00 0.02 18 1 0.05 0.03 0.01 -0.01 0.00 -0.02 -0.04 -0.00 -0.02 19 6 -0.01 0.01 -0.01 -0.00 -0.08 0.20 0.20 -0.12 -0.09 20 6 -0.00 0.00 -0.01 0.03 -0.12 0.21 0.06 0.13 0.08 21 6 0.00 0.00 -0.01 0.01 0.01 -0.05 0.00 0.20 0.10 22 6 0.01 -0.01 0.02 -0.01 0.07 -0.16 0.00 0.09 0.03 23 6 0.00 0.01 -0.01 0.07 -0.08 0.18 -0.15 -0.06 0.01 24 6 0.00 0.01 -0.01 0.01 0.04 -0.07 -0.18 -0.03 0.01 25 6 0.01 -0.01 0.02 -0.01 0.07 -0.13 -0.15 0.09 0.07 26 1 0.02 -0.03 0.05 -0.03 0.18 -0.38 -0.34 0.15 0.12 27 1 -0.00 0.01 -0.02 -0.02 0.10 -0.18 -0.22 -0.05 -0.01 28 1 0.00 0.01 -0.02 0.11 -0.19 0.40 -0.14 -0.16 -0.03 29 1 0.01 -0.02 0.05 -0.07 0.19 -0.37 0.16 0.04 -0.04 30 1 0.00 0.01 -0.03 -0.01 0.08 -0.16 0.01 0.21 0.09 31 8 0.00 0.01 0.01 -0.03 0.07 -0.05 0.39 -0.00 -0.08 32 1 -0.03 0.02 0.06 -0.09 -0.16 -0.15 -0.15 -0.24 -0.11 33 1 0.02 -0.05 0.02 0.02 0.23 0.02 -0.14 -0.23 -0.11 22 23 24 A A A Frequencies -- 492.4289 541.3097 567.5724 Red. masses -- 4.9350 3.5348 5.8667 Frc consts -- 0.7051 0.6102 1.1135 IR Inten -- 9.4843 3.3091 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.05 0.03 0.02 0.05 0.04 -0.02 2 7 -0.01 0.07 -0.00 0.05 0.09 0.04 0.03 0.00 -0.04 3 6 0.19 -0.10 -0.10 -0.05 -0.00 -0.00 0.07 -0.04 0.34 4 6 0.19 0.24 -0.18 0.03 0.23 0.03 -0.28 0.14 -0.20 5 7 -0.02 0.02 0.02 0.01 0.08 -0.01 -0.01 0.02 -0.08 6 7 -0.06 -0.06 -0.02 -0.03 -0.17 0.03 -0.04 -0.00 -0.08 7 6 0.13 -0.02 0.19 -0.11 -0.14 -0.13 -0.13 0.07 0.13 8 6 -0.03 -0.15 0.11 -0.01 -0.04 -0.01 0.02 0.05 -0.01 9 6 -0.04 -0.07 -0.02 0.06 0.06 0.05 0.05 0.06 -0.11 10 6 -0.09 0.14 0.08 -0.00 -0.07 -0.12 0.21 -0.01 -0.01 11 6 -0.13 0.04 -0.07 0.03 0.04 0.08 0.02 -0.10 0.01 12 6 -0.08 -0.04 0.06 -0.01 -0.07 0.02 0.01 -0.13 0.12 13 1 -0.30 -0.16 0.02 0.07 0.07 0.22 0.06 -0.19 -0.04 14 1 -0.21 -0.05 -0.21 0.08 0.24 0.28 -0.18 -0.06 -0.14 15 1 -0.06 0.21 0.10 -0.01 -0.07 -0.14 0.20 -0.03 -0.03 16 1 0.05 -0.15 -0.24 0.17 0.22 0.26 -0.09 -0.04 -0.19 17 1 -0.10 -0.24 -0.02 0.13 0.04 0.20 0.11 -0.19 -0.12 18 1 0.14 -0.45 -0.09 -0.20 -0.46 -0.03 0.14 -0.23 0.41 19 6 0.01 -0.00 -0.00 0.02 -0.01 0.05 0.01 0.04 -0.04 20 6 0.00 0.00 -0.00 0.00 0.02 -0.05 0.02 -0.02 0.03 21 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 22 6 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.01 23 6 -0.00 0.00 -0.00 -0.02 0.01 -0.03 -0.01 -0.01 0.02 24 6 -0.00 -0.00 0.00 0.01 -0.02 0.02 0.00 -0.00 -0.02 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.02 0.00 26 1 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.00 0.00 -0.03 27 1 0.00 -0.00 0.01 0.04 -0.04 0.07 0.00 0.03 -0.07 28 1 -0.00 0.00 -0.01 -0.02 0.03 -0.03 -0.01 -0.01 0.03 29 1 0.00 -0.00 0.00 -0.00 -0.04 0.07 -0.02 0.03 -0.06 30 1 -0.00 0.00 0.00 -0.02 -0.04 0.04 -0.03 0.01 -0.04 31 8 -0.00 -0.01 -0.01 -0.04 -0.01 -0.02 -0.02 -0.02 0.01 32 1 -0.04 -0.01 -0.02 0.08 -0.07 -0.16 0.03 0.11 0.13 33 1 -0.03 0.01 -0.01 -0.01 0.21 -0.02 0.10 -0.11 0.02 25 26 27 A A A Frequencies -- 570.4052 592.2873 632.9737 Red. masses -- 3.4014 5.3534 6.4598 Frc consts -- 0.6520 1.1065 1.5249 IR Inten -- 5.0415 14.8358 3.1989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.06 -0.06 -0.13 0.05 0.02 0.03 0.01 2 7 -0.02 -0.10 0.01 -0.07 -0.11 -0.09 -0.01 -0.02 -0.02 3 6 -0.01 -0.02 -0.01 0.03 -0.05 0.09 0.01 -0.00 0.02 4 6 0.07 0.16 0.04 0.03 0.16 0.01 0.01 0.01 0.02 5 7 -0.04 -0.12 -0.00 -0.01 -0.19 0.00 -0.02 -0.01 0.03 6 7 0.04 0.17 0.01 0.06 0.30 -0.09 -0.04 0.03 -0.05 7 6 -0.03 -0.08 -0.06 -0.03 -0.05 -0.02 0.01 0.01 -0.02 8 6 -0.02 -0.04 0.01 -0.02 -0.03 0.01 0.04 0.01 -0.03 9 6 0.02 0.03 0.03 0.01 0.03 0.00 0.04 -0.05 0.02 10 6 -0.03 -0.02 -0.06 0.01 -0.01 -0.04 -0.01 -0.02 0.01 11 6 0.01 0.04 0.03 0.02 0.02 0.01 -0.04 -0.01 0.03 12 6 -0.01 -0.04 -0.00 -0.00 -0.05 0.02 -0.03 0.04 -0.02 13 1 0.01 0.04 0.12 0.01 -0.01 0.09 -0.01 0.05 -0.02 14 1 0.05 0.14 0.15 0.02 0.10 0.09 -0.01 -0.03 0.05 15 1 -0.02 -0.01 -0.04 0.01 -0.01 -0.02 0.00 0.04 -0.03 16 1 0.10 0.12 0.14 0.06 0.09 0.07 0.02 -0.04 0.04 17 1 0.05 0.02 0.12 0.04 -0.02 0.08 0.02 0.04 -0.03 18 1 -0.05 -0.12 -0.02 0.03 -0.01 0.07 0.00 -0.04 0.02 19 6 -0.03 0.08 -0.18 -0.02 -0.13 0.21 0.01 -0.00 0.01 20 6 0.03 -0.06 0.13 -0.07 0.06 -0.11 0.01 0.13 0.06 21 6 0.01 -0.01 0.03 0.01 0.01 -0.05 -0.25 0.16 0.12 22 6 -0.01 0.03 -0.05 0.04 -0.04 0.04 -0.22 -0.24 -0.07 23 6 0.01 -0.04 0.08 0.04 0.05 -0.09 -0.01 -0.13 -0.07 24 6 -0.02 0.03 -0.06 -0.00 0.00 0.08 0.27 -0.18 -0.14 25 6 0.00 -0.02 0.04 -0.03 0.06 -0.03 0.21 0.21 0.06 26 1 -0.03 0.05 -0.09 0.03 -0.02 0.10 0.03 0.26 0.13 27 1 -0.05 0.12 -0.25 -0.00 -0.13 0.28 0.16 -0.27 -0.14 28 1 0.01 -0.05 0.08 0.04 0.02 -0.08 -0.05 0.24 0.12 29 1 -0.04 0.12 -0.24 0.05 -0.13 0.26 -0.05 -0.30 -0.12 30 1 -0.02 0.08 -0.13 0.09 -0.05 0.13 -0.14 0.24 0.15 31 8 0.02 -0.04 0.05 0.04 0.10 -0.04 0.00 0.00 -0.00 32 1 -0.01 0.30 0.38 -0.13 -0.37 -0.30 0.02 0.02 -0.00 33 1 0.03 -0.46 0.02 -0.01 0.33 0.01 0.04 0.05 0.02 28 29 30 A A A Frequencies -- 635.5862 647.4068 656.1914 Red. masses -- 5.4213 1.9588 3.5497 Frc consts -- 1.2903 0.4837 0.9005 IR Inten -- 11.1107 139.6761 84.1441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.04 0.05 0.01 -0.07 -0.09 -0.04 2 7 -0.01 0.02 0.02 0.01 -0.00 -0.02 0.01 0.06 0.03 3 6 -0.05 -0.04 -0.05 -0.04 -0.16 0.03 -0.07 -0.12 -0.08 4 6 -0.01 -0.05 0.01 0.04 0.05 0.05 -0.01 0.12 -0.07 5 7 0.02 0.02 -0.03 -0.02 0.03 0.05 0.05 0.01 -0.10 6 7 0.06 -0.05 0.08 -0.09 0.00 -0.10 0.13 -0.07 0.15 7 6 -0.01 -0.09 0.08 0.01 -0.01 -0.01 -0.04 0.03 -0.00 8 6 -0.21 -0.06 0.15 -0.00 -0.02 -0.00 0.05 0.03 -0.05 9 6 -0.18 0.23 -0.08 0.01 -0.00 0.02 0.06 -0.04 0.00 10 6 0.01 0.10 -0.07 -0.02 -0.01 -0.01 0.04 -0.03 0.01 11 6 0.23 0.09 -0.17 0.01 0.01 0.00 -0.08 -0.05 0.07 12 6 0.17 -0.19 0.06 0.00 0.00 -0.02 -0.06 0.01 0.02 13 1 0.05 -0.22 0.11 0.00 0.02 0.01 -0.01 0.02 -0.02 14 1 0.12 0.16 -0.21 0.03 0.03 0.04 -0.11 -0.04 0.05 15 1 -0.04 -0.20 0.14 -0.01 0.00 -0.00 0.05 0.05 -0.07 16 1 -0.07 0.23 -0.16 0.03 0.02 0.04 -0.00 -0.05 0.02 17 1 -0.12 -0.16 0.15 -0.00 0.01 0.01 0.06 0.01 -0.06 18 1 0.09 0.46 -0.03 0.43 0.82 0.18 0.35 0.74 0.06 19 6 -0.03 -0.01 -0.01 0.05 0.02 0.01 -0.08 -0.03 -0.03 20 6 -0.03 0.02 0.02 0.05 0.00 -0.01 -0.10 -0.01 0.02 21 6 -0.05 0.02 0.02 0.01 0.02 0.00 -0.02 -0.05 -0.01 22 6 -0.04 -0.06 -0.02 0.00 0.04 0.02 -0.00 -0.07 -0.04 23 6 0.03 -0.02 -0.01 -0.05 -0.00 0.01 0.11 0.00 -0.01 24 6 0.05 -0.02 -0.02 -0.00 -0.03 -0.01 -0.00 0.06 0.02 25 6 0.03 0.06 0.03 0.01 -0.05 -0.03 -0.02 0.08 0.06 26 1 0.02 0.07 0.03 -0.02 -0.04 -0.01 0.04 0.07 0.02 27 1 0.00 -0.05 -0.03 0.05 0.01 0.01 -0.11 -0.00 -0.02 28 1 0.02 0.05 0.02 -0.05 -0.01 0.00 0.10 0.02 -0.01 29 1 -0.03 -0.06 -0.03 0.04 0.02 0.01 -0.09 -0.03 -0.04 30 1 -0.00 0.05 0.02 -0.04 -0.02 0.00 0.07 0.03 -0.01 31 8 0.02 0.02 0.01 -0.03 -0.03 -0.01 0.05 0.06 0.03 32 1 -0.02 -0.02 0.00 0.04 0.04 0.00 -0.04 -0.07 -0.01 33 1 -0.03 -0.04 -0.01 0.04 0.06 0.01 -0.08 -0.12 -0.04 31 32 33 A A A Frequencies -- 701.9454 702.8492 705.4926 Red. masses -- 1.9182 2.0379 3.7487 Frc consts -- 0.5569 0.5931 1.0993 IR Inten -- 40.7918 33.4900 59.6612 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.02 0.01 0.01 -0.09 0.04 0.03 2 7 0.02 0.01 0.00 -0.03 -0.02 -0.01 -0.09 -0.05 -0.04 3 6 0.00 0.00 0.02 0.00 -0.01 -0.03 -0.01 -0.00 -0.08 4 6 0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.01 0.04 -0.07 5 7 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.03 -0.03 -0.05 6 7 -0.02 0.00 -0.03 0.04 0.00 0.05 0.13 0.00 0.16 7 6 0.01 0.01 0.01 -0.05 -0.05 -0.07 -0.01 0.04 0.05 8 6 -0.01 -0.01 -0.01 0.03 0.05 0.05 -0.01 -0.00 -0.05 9 6 0.01 0.01 0.03 -0.05 -0.07 -0.12 0.04 0.06 0.05 10 6 -0.01 -0.01 -0.01 0.04 0.04 0.06 0.02 -0.03 -0.03 11 6 0.02 0.02 0.02 -0.06 -0.09 -0.10 -0.00 0.02 0.10 12 6 -0.00 -0.01 -0.02 0.02 0.03 0.07 -0.04 -0.04 -0.00 13 1 -0.03 -0.05 -0.08 0.16 0.25 0.36 -0.11 -0.20 -0.24 14 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.11 -0.07 -0.09 15 1 -0.05 -0.06 -0.08 0.21 0.30 0.42 -0.10 -0.20 -0.33 16 1 -0.00 -0.01 -0.02 0.03 0.07 0.09 -0.08 -0.07 -0.11 17 1 -0.04 -0.05 -0.07 0.17 0.25 0.36 -0.09 -0.18 -0.27 18 1 0.02 -0.04 0.04 -0.04 0.08 -0.07 -0.16 0.16 -0.20 19 6 -0.01 -0.00 -0.01 0.01 0.01 0.02 0.03 0.02 0.07 20 6 -0.04 0.04 -0.09 0.04 0.02 -0.03 0.14 0.03 -0.03 21 6 0.01 -0.06 0.07 0.01 0.02 0.03 0.03 0.11 0.04 22 6 -0.03 0.04 -0.13 -0.00 0.05 -0.02 0.01 0.12 0.04 23 6 0.04 -0.03 0.06 -0.04 -0.01 0.02 -0.15 -0.02 0.01 24 6 -0.03 0.08 -0.12 0.01 -0.02 -0.05 0.05 -0.10 -0.08 25 6 0.00 -0.02 0.08 0.02 -0.04 -0.01 0.06 -0.11 -0.08 26 1 0.10 -0.22 0.46 0.01 -0.10 0.13 -0.04 -0.14 0.09 27 1 -0.01 -0.07 0.14 0.08 -0.04 0.06 0.23 -0.06 0.08 28 1 0.12 -0.25 0.51 -0.02 -0.08 0.17 -0.12 -0.08 0.15 29 1 -0.01 -0.07 0.11 0.07 -0.01 0.06 0.19 0.01 0.11 30 1 0.10 -0.22 0.42 -0.00 -0.06 0.14 -0.07 -0.03 0.13 31 8 0.01 0.00 -0.00 -0.02 -0.00 -0.00 -0.07 -0.01 -0.01 32 1 0.02 -0.02 -0.03 -0.05 0.00 0.02 -0.16 0.02 0.07 33 1 0.00 0.02 -0.01 0.00 0.01 0.02 -0.01 0.01 0.06 34 35 36 A A A Frequencies -- 767.8964 771.0225 789.8799 Red. masses -- 1.8052 1.8462 4.6490 Frc consts -- 0.6272 0.6466 1.7089 IR Inten -- 29.8531 37.5582 2.8797 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 -0.02 -0.01 -0.01 0.06 0.11 0.05 2 7 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.02 -0.04 -0.01 3 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.14 -0.04 -0.13 4 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 0.17 -0.08 0.03 5 7 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.00 0.08 6 7 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.04 0.02 -0.02 7 6 -0.00 -0.01 -0.01 0.07 0.11 0.15 -0.05 0.03 0.04 8 6 0.00 0.00 0.00 -0.03 -0.05 -0.07 -0.05 0.15 -0.09 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.19 -0.09 10 6 0.00 0.00 0.01 -0.04 -0.07 -0.10 0.14 -0.05 -0.04 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.11 0.14 12 6 0.00 0.00 0.00 -0.03 -0.05 -0.06 -0.09 -0.12 0.11 13 1 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.00 -0.11 0.06 14 1 -0.01 -0.02 -0.03 0.19 0.30 0.42 -0.31 0.07 0.13 15 1 -0.01 -0.02 -0.02 0.18 0.29 0.41 0.15 -0.05 -0.02 16 1 -0.01 -0.02 -0.03 0.19 0.31 0.44 -0.31 0.18 0.05 17 1 -0.00 -0.00 -0.00 0.02 0.03 0.04 0.03 0.08 -0.08 18 1 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.27 0.16 -0.43 19 6 0.02 -0.01 -0.02 -0.01 0.00 -0.00 0.06 -0.03 0.00 20 6 0.01 -0.08 0.15 0.01 -0.01 0.01 -0.02 0.01 -0.03 21 6 -0.02 0.02 -0.08 0.00 0.01 -0.00 -0.01 -0.04 -0.01 22 6 -0.00 -0.03 0.00 0.00 0.01 0.00 -0.02 -0.05 -0.02 23 6 0.00 0.06 -0.11 -0.01 0.00 -0.01 0.05 -0.00 0.01 24 6 -0.02 0.02 0.02 0.00 -0.01 -0.00 -0.04 0.04 0.03 25 6 -0.03 0.07 -0.08 0.00 -0.00 -0.01 -0.02 0.03 0.04 26 1 0.03 -0.06 0.16 0.00 -0.01 0.01 -0.00 0.04 -0.00 27 1 0.05 -0.27 0.55 0.02 -0.02 0.04 -0.12 0.04 -0.07 28 1 0.10 -0.19 0.37 -0.00 -0.02 0.03 0.03 0.03 -0.08 29 1 0.05 -0.24 0.45 0.02 -0.01 0.04 -0.09 0.01 -0.07 30 1 0.01 -0.03 0.03 -0.00 0.00 0.00 0.01 -0.03 -0.01 31 8 0.01 -0.03 -0.01 -0.00 0.01 0.00 0.02 -0.06 -0.04 32 1 0.00 0.17 0.15 -0.02 0.00 0.01 0.05 0.10 0.03 33 1 0.05 -0.13 0.01 -0.01 -0.03 -0.00 0.10 0.14 0.06 37 38 39 A A A Frequencies -- 803.0355 824.0354 850.1264 Red. masses -- 2.2153 2.0062 1.2487 Frc consts -- 0.8417 0.8026 0.5317 IR Inten -- 21.3482 16.8394 0.2533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.15 -0.07 -0.09 0.17 0.09 0.00 -0.00 -0.00 2 7 0.03 0.04 0.03 -0.05 -0.02 -0.03 0.00 0.00 -0.00 3 6 0.00 0.02 -0.06 -0.05 0.03 -0.04 0.00 -0.00 0.00 4 6 0.08 -0.05 0.07 0.01 -0.01 0.03 -0.00 0.00 -0.00 5 7 0.00 0.00 -0.00 0.03 -0.01 -0.05 -0.00 -0.00 0.00 6 7 -0.02 -0.00 -0.05 0.04 -0.01 0.02 -0.00 0.00 -0.00 7 6 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.02 0.05 -0.03 0.00 -0.00 0.00 -0.03 -0.04 -0.06 9 6 -0.03 0.07 -0.03 -0.00 -0.00 0.00 -0.02 -0.04 -0.05 10 6 0.05 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.04 0.04 0.00 0.00 -0.00 0.02 0.04 0.05 12 6 -0.02 -0.03 0.04 0.00 0.00 -0.00 0.03 0.04 0.06 13 1 0.00 -0.03 0.02 -0.00 -0.01 -0.01 -0.18 -0.28 -0.38 14 1 -0.11 -0.00 0.01 0.01 -0.01 -0.01 -0.17 -0.27 -0.37 15 1 0.03 -0.05 -0.03 -0.00 0.00 0.01 -0.01 -0.01 -0.01 16 1 -0.12 0.04 -0.01 0.01 0.01 0.01 0.16 0.26 0.37 17 1 0.01 0.04 -0.01 0.01 0.00 0.01 0.18 0.28 0.39 18 1 0.66 -0.38 0.40 0.68 -0.35 0.47 -0.01 0.01 -0.01 19 6 -0.07 0.05 -0.01 0.05 -0.07 0.01 -0.00 0.00 -0.00 20 6 0.02 -0.02 0.04 -0.00 0.01 -0.03 -0.00 -0.00 0.00 21 6 0.01 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 22 6 0.02 0.04 0.02 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 23 6 -0.04 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 24 6 0.04 -0.04 -0.03 -0.02 0.02 0.02 0.00 -0.00 -0.00 25 6 0.02 -0.03 -0.04 -0.01 0.03 0.02 0.00 -0.00 0.00 26 1 0.01 -0.04 -0.01 -0.02 0.03 0.03 -0.00 0.00 -0.00 27 1 0.12 -0.05 0.08 -0.08 0.03 -0.06 0.00 0.00 -0.00 28 1 -0.02 -0.04 0.10 0.01 0.02 -0.08 -0.00 -0.00 0.00 29 1 0.08 -0.01 0.08 -0.03 0.02 -0.06 0.00 -0.00 0.00 30 1 -0.01 0.03 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 31 8 -0.02 0.07 0.05 0.03 -0.08 -0.06 -0.00 0.00 0.00 32 1 -0.01 -0.14 -0.07 -0.11 0.16 0.08 0.00 -0.00 -0.00 33 1 -0.11 -0.15 -0.09 0.02 0.15 0.12 0.00 -0.00 -0.00 40 41 42 A A A Frequencies -- 858.9749 915.0996 929.6473 Red. masses -- 1.2514 3.6367 1.4467 Frc consts -- 0.5440 1.7943 0.7367 IR Inten -- 0.3832 20.8285 3.6208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.24 -0.05 -0.18 -0.01 0.00 0.02 2 7 -0.00 0.00 0.00 -0.11 -0.03 -0.12 0.01 0.00 0.01 3 6 -0.00 -0.00 0.00 -0.03 0.02 -0.05 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.02 5 7 0.00 -0.00 -0.00 -0.10 0.01 0.05 0.01 -0.00 -0.00 6 7 0.00 -0.00 -0.00 -0.01 0.01 0.16 -0.00 0.00 -0.01 7 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.04 -0.06 8 6 0.00 0.00 0.00 0.01 0.00 0.02 0.04 0.06 0.08 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 10 6 -0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.03 -0.06 -0.08 11 6 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.03 0.06 0.08 13 1 0.00 0.00 0.00 -0.04 -0.06 -0.08 -0.19 -0.30 -0.41 14 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.02 15 1 -0.00 -0.00 -0.00 0.04 0.07 0.09 0.21 0.31 0.45 16 1 -0.00 -0.00 -0.00 0.03 -0.00 0.01 0.00 0.02 0.02 17 1 -0.00 -0.00 -0.00 -0.04 -0.07 -0.08 -0.19 -0.30 -0.43 18 1 0.00 -0.00 0.00 0.34 -0.16 0.20 -0.03 0.00 -0.01 19 6 -0.00 0.00 -0.01 0.12 0.07 0.13 -0.01 -0.00 -0.01 20 6 0.00 -0.00 0.01 0.03 0.03 -0.02 -0.00 -0.00 0.00 21 6 -0.01 0.03 -0.06 -0.01 -0.04 -0.06 0.00 0.00 0.01 22 6 -0.01 0.03 -0.07 -0.04 -0.06 -0.03 0.00 0.00 0.00 23 6 -0.00 0.01 -0.02 0.02 -0.01 0.04 -0.00 0.00 -0.01 24 6 0.01 -0.03 0.06 -0.03 0.02 0.05 0.00 -0.00 -0.01 25 6 0.01 -0.04 0.07 -0.01 0.02 -0.03 0.00 -0.00 0.01 26 1 -0.09 0.24 -0.47 0.06 -0.09 0.18 -0.01 0.02 -0.04 27 1 -0.07 0.19 -0.37 -0.08 0.10 -0.14 0.01 -0.01 0.02 28 1 0.02 -0.05 0.10 -0.04 0.16 -0.20 0.01 -0.02 0.04 29 1 0.09 -0.25 0.49 -0.12 -0.05 0.01 0.01 0.01 -0.01 30 1 0.07 -0.19 0.38 0.02 -0.17 0.16 -0.01 0.02 -0.03 31 8 0.00 -0.00 0.00 -0.05 0.04 0.00 0.00 -0.00 0.00 32 1 0.01 0.00 -0.00 0.00 0.05 0.17 0.01 -0.01 -0.02 33 1 -0.01 -0.00 0.00 0.44 -0.32 -0.09 -0.03 0.04 0.01 43 44 45 A A A Frequencies -- 943.7607 978.2578 991.3702 Red. masses -- 1.5323 1.3726 1.3934 Frc consts -- 0.8041 0.7739 0.8069 IR Inten -- 5.1840 0.2246 0.7811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.03 2 7 0.05 0.01 0.05 -0.00 -0.00 0.00 0.01 -0.00 0.01 3 6 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 7 0.02 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 -0.01 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 7 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 0.01 0.00 0.03 0.05 0.07 0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.03 -0.05 -0.08 -0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.03 0.05 0.07 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.03 -0.05 -0.07 0.00 0.00 -0.00 13 1 -0.01 -0.02 -0.02 0.17 0.26 0.34 0.00 0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.16 -0.24 -0.35 -0.00 -0.00 -0.00 15 1 0.01 0.02 0.03 -0.03 -0.04 -0.06 0.00 0.00 0.00 16 1 -0.01 0.00 -0.00 0.20 0.30 0.42 -0.00 -0.00 -0.00 17 1 -0.01 -0.02 -0.03 -0.17 -0.26 -0.38 0.00 0.00 0.00 18 1 -0.09 0.03 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 19 6 -0.03 -0.04 0.01 0.00 0.00 0.00 -0.00 -0.02 0.02 20 6 -0.01 -0.03 0.04 0.00 0.00 -0.00 -0.01 -0.00 0.00 21 6 -0.01 0.05 -0.05 0.00 -0.00 -0.00 -0.02 0.04 -0.08 22 6 0.01 0.03 -0.02 -0.00 -0.00 -0.00 0.01 -0.02 0.05 23 6 0.01 -0.04 0.08 0.00 0.00 -0.00 0.01 -0.03 0.05 24 6 0.02 -0.03 0.03 -0.00 0.00 0.00 -0.02 0.05 -0.10 25 6 -0.02 0.05 -0.10 -0.00 -0.00 0.00 0.01 -0.03 0.07 26 1 0.10 -0.26 0.52 -0.00 0.00 -0.00 -0.07 0.18 -0.37 27 1 -0.03 0.12 -0.25 -0.00 0.00 0.00 0.10 -0.27 0.53 28 1 -0.09 0.22 -0.46 0.00 0.00 0.00 -0.06 0.15 -0.31 29 1 0.06 -0.05 0.12 -0.00 -0.00 -0.00 -0.03 0.11 -0.21 30 1 0.08 -0.17 0.39 -0.00 -0.00 -0.00 0.08 -0.21 0.42 31 8 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.05 0.09 0.08 -0.00 -0.00 0.00 -0.02 0.06 0.06 33 1 -0.06 -0.12 -0.01 -0.00 -0.00 -0.00 0.01 -0.09 -0.01 46 47 48 A A A Frequencies -- 996.2368 999.9302 1003.5626 Red. masses -- 1.3002 2.7979 2.8370 Frc consts -- 0.7603 1.6483 1.6834 IR Inten -- 0.3081 15.8251 65.8934 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.04 -0.10 0.14 -0.16 0.00 -0.10 2 7 -0.00 0.00 -0.00 -0.05 -0.00 -0.03 0.05 -0.01 0.11 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.03 -0.01 -0.02 0.05 -0.01 -0.03 6 7 -0.00 0.00 0.00 0.02 0.01 -0.01 0.01 -0.01 -0.08 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 8 6 0.01 0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.03 -0.04 -0.06 0.00 -0.00 0.00 -0.00 0.01 -0.01 10 6 0.04 0.05 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.03 -0.05 -0.07 -0.00 0.00 -0.00 -0.01 -0.01 0.00 12 6 0.01 0.03 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 13 1 -0.12 -0.18 -0.25 0.00 -0.00 -0.00 -0.01 -0.02 -0.03 14 1 0.19 0.30 0.42 -0.00 0.00 0.00 0.01 0.01 0.03 15 1 -0.18 -0.29 -0.41 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 16 1 0.15 0.25 0.35 0.00 -0.00 -0.00 -0.00 0.02 0.01 17 1 -0.09 -0.13 -0.18 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.09 0.03 -0.05 19 6 -0.00 -0.00 -0.00 0.12 0.19 -0.11 0.17 0.07 0.14 20 6 -0.00 -0.00 0.00 0.12 0.01 0.06 0.09 0.06 -0.04 21 6 -0.00 0.00 -0.00 0.02 -0.05 -0.04 0.02 -0.04 -0.04 22 6 0.00 0.00 0.00 -0.07 -0.07 -0.09 -0.05 -0.12 0.02 23 6 0.00 -0.00 0.00 -0.00 -0.02 0.08 -0.02 0.05 -0.05 24 6 0.00 -0.00 -0.00 -0.05 0.07 -0.00 -0.03 0.03 0.06 25 6 0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.00 0.02 26 1 0.00 -0.00 -0.00 -0.06 0.01 0.11 -0.10 0.06 0.00 27 1 0.00 -0.00 0.01 -0.01 -0.05 0.25 -0.07 0.14 -0.15 28 1 -0.00 0.00 -0.01 -0.10 0.28 -0.35 0.05 -0.08 0.38 29 1 0.00 -0.00 0.00 -0.09 -0.22 0.28 -0.20 0.08 -0.31 30 1 0.00 -0.00 0.00 0.01 -0.08 -0.03 0.03 -0.10 0.05 31 8 0.00 -0.00 0.00 -0.04 -0.03 0.03 -0.05 0.01 -0.01 32 1 0.01 -0.00 -0.00 -0.01 -0.35 -0.32 -0.37 0.03 0.15 33 1 0.00 0.01 0.00 -0.32 0.29 0.02 -0.29 -0.45 -0.07 49 50 51 A A A Frequencies -- 1015.3111 1018.4899 1020.6445 Red. masses -- 1.5122 6.1927 6.2447 Frc consts -- 0.9185 3.7848 3.8328 IR Inten -- 4.7243 0.0665 7.4946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.07 -0.00 -0.00 0.00 0.00 -0.02 0.01 2 7 0.03 -0.00 0.04 0.00 0.00 0.00 -0.01 -0.00 -0.01 3 6 0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.23 -0.20 0.25 0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 0.38 -0.13 -0.09 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.15 0.31 -0.18 0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.01 -0.10 0.37 -0.13 0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 -0.07 -0.01 -0.06 0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 0.41 -0.11 -0.06 -0.00 0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.05 -0.01 0.01 0.00 0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.22 -0.21 0.27 0.00 0.00 0.00 18 1 -0.03 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.00 0.00 19 6 0.02 -0.04 0.08 0.00 0.00 0.00 0.06 0.05 -0.01 20 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.02 0.00 0.01 21 6 0.01 -0.04 0.09 -0.00 0.00 0.00 -0.22 0.27 0.17 22 6 -0.02 0.04 -0.09 -0.00 -0.00 -0.00 -0.03 -0.06 -0.02 23 6 0.02 -0.03 0.06 0.00 0.00 -0.00 0.39 0.07 -0.04 24 6 -0.01 0.02 -0.03 -0.00 0.00 0.00 -0.03 0.04 0.03 25 6 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.16 -0.34 -0.14 26 1 -0.03 0.07 -0.15 -0.00 -0.00 0.00 -0.10 -0.37 -0.16 27 1 0.04 -0.11 0.21 -0.00 0.00 -0.00 -0.03 0.02 0.01 28 1 -0.05 0.17 -0.33 0.00 0.00 0.00 0.40 0.08 -0.02 29 1 0.09 -0.25 0.50 -0.00 -0.00 -0.00 -0.06 -0.02 -0.03 30 1 -0.09 0.26 -0.49 -0.00 -0.00 0.00 -0.20 0.27 0.23 31 8 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 32 1 -0.12 0.10 0.13 -0.01 -0.00 -0.00 -0.04 -0.07 -0.04 33 1 0.02 -0.21 -0.03 -0.01 -0.00 0.00 -0.07 0.01 -0.01 52 53 54 A A A Frequencies -- 1049.3059 1049.4346 1101.2460 Red. masses -- 2.0697 2.2464 1.6050 Frc consts -- 1.3426 1.4577 1.1468 IR Inten -- 0.8554 5.2400 6.8314 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.02 0.01 5 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.01 0.05 -0.04 8 6 0.00 -0.00 0.00 0.02 -0.08 0.05 -0.10 -0.01 0.05 9 6 0.00 0.00 -0.00 -0.00 0.16 -0.11 0.05 -0.06 0.02 10 6 -0.00 0.00 0.00 -0.11 0.04 0.02 0.01 0.07 -0.06 11 6 -0.00 -0.00 0.00 -0.05 -0.14 0.12 -0.06 -0.03 0.05 12 6 0.00 0.00 -0.00 0.05 0.06 -0.06 0.09 -0.07 0.01 13 1 0.01 0.00 -0.00 0.34 0.09 -0.24 0.43 -0.04 -0.19 14 1 0.00 -0.01 0.00 0.23 -0.40 0.18 -0.24 0.13 0.03 15 1 -0.00 0.00 0.00 -0.12 0.04 0.03 0.07 0.45 -0.35 16 1 0.01 0.00 -0.01 0.33 0.22 -0.30 0.27 -0.04 -0.09 17 1 0.01 -0.01 0.00 0.29 -0.31 0.10 -0.41 0.26 0.00 18 1 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 19 6 0.04 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.03 -0.08 -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.01 0.15 0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 0.13 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 0.03 -0.15 -0.08 -0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.05 0.06 0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 -0.37 0.16 0.15 0.01 -0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.26 -0.38 -0.14 0.00 0.01 0.00 -0.00 -0.00 -0.00 28 1 0.14 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 -0.36 0.27 0.21 0.01 -0.00 -0.00 0.00 0.00 -0.00 30 1 -0.34 -0.31 -0.09 0.01 0.01 0.00 -0.00 0.00 -0.00 31 8 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.04 -0.04 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.06 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 1106.9888 1183.1369 1186.2415 Red. masses -- 1.6050 1.1323 1.1407 Frc consts -- 1.1588 0.9338 0.9457 IR Inten -- 5.2737 0.0416 5.0757 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 7 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -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 0.01 -0.01 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.05 -0.01 0.03 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.01 0.06 -0.04 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 0.04 -0.03 0.01 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.13 -0.02 0.08 -0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 0.35 -0.31 0.06 0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 0.08 0.52 -0.40 0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 -0.44 -0.06 0.24 0.00 0.00 -0.00 17 1 -0.00 0.00 0.00 0.15 -0.14 0.03 -0.00 0.00 -0.00 18 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 20 6 -0.06 0.03 0.03 0.00 0.00 -0.00 0.01 0.01 0.00 21 6 0.10 -0.01 -0.03 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 22 6 -0.04 -0.04 -0.01 -0.00 -0.00 -0.00 0.05 -0.02 -0.02 23 6 -0.01 0.07 0.04 0.00 -0.00 -0.00 -0.01 0.07 0.03 24 6 0.08 -0.06 -0.04 0.00 0.00 0.00 -0.03 -0.03 -0.01 25 6 -0.10 -0.06 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 26 1 -0.39 0.03 0.08 -0.00 0.00 0.00 0.05 -0.02 -0.02 27 1 0.27 0.07 -0.01 0.00 0.00 0.00 -0.31 -0.23 -0.06 28 1 -0.06 0.48 0.25 0.00 -0.00 -0.00 -0.07 0.60 0.32 29 1 -0.26 0.03 0.06 0.00 -0.00 -0.00 0.49 -0.17 -0.18 30 1 0.51 0.28 0.05 -0.00 -0.00 -0.00 -0.21 -0.16 -0.04 31 8 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.02 0.00 33 1 0.00 0.02 0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 58 59 60 A A A Frequencies -- 1200.4773 1203.1166 1208.6211 Red. masses -- 1.6468 1.2092 1.9209 Frc consts -- 1.3983 1.0313 1.6532 IR Inten -- 0.8142 69.9180 2.6796 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 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 3 6 -0.06 0.01 0.04 -0.00 0.00 0.00 -0.06 0.01 0.05 4 6 -0.03 0.02 -0.02 -0.00 0.00 -0.00 -0.03 0.02 -0.02 5 7 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 6 7 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 7 6 0.18 -0.07 -0.04 0.01 -0.01 -0.00 0.19 -0.07 -0.04 8 6 -0.02 0.03 -0.01 0.00 -0.00 -0.00 0.06 -0.04 0.00 9 6 0.00 0.05 -0.04 -0.00 0.00 -0.00 -0.08 0.04 0.00 10 6 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 11 6 -0.02 -0.05 0.04 -0.01 0.00 0.00 -0.09 0.02 0.03 12 6 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.07 0.00 -0.03 13 1 -0.54 -0.08 0.32 0.01 -0.00 -0.00 0.22 0.02 -0.11 14 1 0.18 -0.22 0.07 -0.03 0.02 -0.00 -0.51 0.38 -0.04 15 1 0.03 0.02 -0.02 0.00 -0.00 -0.00 0.01 -0.01 0.00 16 1 0.17 0.08 -0.13 -0.03 -0.00 0.01 -0.55 -0.02 0.26 17 1 -0.46 0.42 -0.10 0.01 -0.00 -0.00 0.17 -0.14 0.01 18 1 -0.04 0.01 0.07 -0.00 0.00 0.00 -0.05 0.01 0.08 19 6 -0.00 -0.00 -0.00 0.05 0.03 0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 -0.06 -0.02 0.01 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.02 0.02 0.01 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.02 0.03 0.02 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 24 6 0.00 0.00 0.00 -0.04 -0.04 -0.01 0.00 0.00 0.00 25 6 -0.00 -0.00 0.00 0.06 -0.01 -0.02 -0.01 0.00 0.00 26 1 -0.01 0.00 0.00 0.54 -0.16 -0.18 -0.05 0.01 0.02 27 1 0.01 0.00 0.00 -0.44 -0.33 -0.09 0.05 0.03 0.01 28 1 0.00 -0.00 -0.00 -0.02 0.07 0.04 0.00 -0.01 -0.00 29 1 -0.00 -0.00 0.00 -0.25 0.11 0.10 0.03 -0.01 -0.01 30 1 -0.00 -0.00 -0.00 0.37 0.28 0.08 -0.04 -0.03 -0.01 31 8 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 32 1 0.01 0.00 0.00 -0.07 -0.05 -0.03 0.00 0.00 0.00 33 1 0.01 0.00 0.00 -0.03 -0.03 0.00 0.02 0.01 0.00 61 62 63 A A A Frequencies -- 1227.5610 1266.3728 1306.7962 Red. masses -- 2.8081 1.1570 4.6714 Frc consts -- 2.4932 1.0932 4.7002 IR Inten -- 201.5244 2.6651 0.2685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 0.01 -0.02 0.03 -0.00 0.00 0.00 2 7 0.02 0.02 -0.01 -0.06 0.02 -0.02 0.01 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 5 7 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.00 0.00 0.00 6 7 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.07 0.29 -0.24 8 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.12 -0.15 0.05 9 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.17 -0.03 0.10 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.13 -0.10 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.13 -0.14 0.04 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.15 -0.06 0.11 13 1 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.30 -0.08 0.21 14 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.36 0.28 -0.04 15 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.21 0.17 16 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.36 0.04 -0.19 17 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.19 -0.21 0.07 18 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.01 19 6 -0.18 -0.11 -0.00 0.04 -0.01 0.05 0.00 -0.00 0.00 20 6 0.29 0.04 -0.04 -0.04 0.01 -0.00 0.00 -0.00 -0.00 21 6 0.07 0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 22 6 -0.08 -0.06 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 23 6 0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.09 0.02 0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 25 6 0.04 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 26 1 -0.15 0.06 0.05 0.04 -0.02 -0.01 -0.00 0.00 0.00 27 1 -0.40 -0.19 -0.02 0.03 0.01 -0.00 -0.00 -0.00 -0.00 28 1 0.01 0.06 0.03 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 29 1 -0.49 0.07 0.13 0.03 -0.00 -0.01 0.00 -0.00 -0.00 30 1 0.09 0.05 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 31 8 0.00 0.03 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 32 1 0.43 0.29 0.11 0.72 0.34 0.02 0.01 0.00 -0.01 33 1 0.17 0.14 0.02 -0.54 -0.24 -0.08 -0.02 -0.01 -0.00 64 65 66 A A A Frequencies -- 1331.4101 1352.6915 1355.7167 Red. masses -- 3.9369 2.0301 3.1114 Frc consts -- 4.1118 2.1886 3.3694 IR Inten -- 7.8534 13.3342 74.2099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.15 0.07 0.02 -0.11 0.02 0.03 2 7 0.00 0.00 0.01 -0.09 0.00 0.06 0.23 -0.03 -0.20 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 5 7 0.00 -0.00 -0.00 0.04 -0.01 -0.03 -0.11 0.03 0.07 6 7 -0.00 -0.00 -0.00 0.01 -0.00 -0.03 -0.03 0.01 0.10 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 8 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.06 0.04 0.00 9 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 10 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.05 0.04 11 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 12 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.07 -0.00 -0.03 13 1 0.00 0.00 0.00 0.03 0.00 -0.02 -0.30 -0.06 0.18 14 1 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.14 0.11 -0.02 15 1 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.03 0.16 -0.13 16 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.15 0.01 -0.07 17 1 0.00 -0.00 0.00 -0.03 0.03 -0.01 0.26 -0.25 0.06 18 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 19 6 -0.02 -0.01 -0.00 -0.06 -0.05 -0.01 0.02 0.01 0.01 20 6 -0.05 0.29 0.15 0.04 -0.01 -0.01 -0.00 -0.02 -0.01 21 6 -0.11 -0.11 -0.03 -0.09 -0.04 -0.00 -0.07 -0.03 -0.00 22 6 0.17 -0.07 -0.07 0.04 -0.01 -0.01 0.03 0.00 -0.00 23 6 -0.01 0.14 0.07 -0.01 0.08 0.04 -0.00 0.06 0.03 24 6 -0.14 -0.14 -0.04 -0.05 -0.02 0.00 -0.02 -0.01 -0.00 25 6 0.13 -0.07 -0.06 0.11 -0.01 -0.03 0.07 -0.01 -0.02 26 1 0.26 -0.11 -0.11 -0.45 0.16 0.17 -0.31 0.11 0.11 27 1 0.40 0.26 0.05 -0.15 -0.08 -0.01 -0.11 -0.07 -0.02 28 1 0.02 -0.13 -0.07 0.03 -0.21 -0.11 0.02 -0.17 -0.09 29 1 -0.43 0.12 0.14 0.13 -0.04 -0.04 0.16 -0.04 -0.05 30 1 -0.20 -0.17 -0.05 0.29 0.24 0.07 0.25 0.21 0.06 31 8 0.04 -0.02 -0.02 -0.00 0.02 0.01 -0.01 0.00 0.00 32 1 0.09 0.10 0.07 -0.30 -0.25 -0.14 0.07 -0.05 -0.21 33 1 0.22 0.17 0.03 -0.37 -0.31 -0.06 -0.17 -0.27 0.03 67 68 69 A A A Frequencies -- 1357.6949 1366.7160 1460.0555 Red. masses -- 1.6798 1.4648 1.1147 Frc consts -- 1.8244 1.6120 1.4001 IR Inten -- 18.2039 41.1928 13.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.01 -0.06 -0.08 -0.04 0.05 -0.03 -0.02 2 7 0.08 -0.01 -0.07 -0.04 0.01 0.05 0.04 -0.01 -0.04 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 7 -0.04 0.01 0.02 0.02 -0.00 -0.01 -0.02 0.01 0.01 6 7 -0.01 0.00 0.04 0.00 -0.00 -0.02 0.00 -0.00 0.02 7 6 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 0.09 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 -0.03 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.01 0.08 -0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.10 0.01 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.48 0.09 -0.29 -0.02 -0.00 0.01 -0.00 -0.00 0.00 14 1 0.21 -0.16 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.04 -0.25 0.19 0.00 0.01 -0.01 -0.00 -0.00 0.00 16 1 -0.25 -0.02 0.13 0.01 0.00 -0.01 -0.01 -0.00 0.00 17 1 -0.40 0.39 -0.09 0.01 -0.01 0.00 -0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 19 6 0.01 0.01 0.00 0.06 0.06 0.01 -0.01 -0.01 0.00 20 6 -0.00 -0.01 -0.01 -0.02 -0.05 -0.02 -0.01 0.01 0.00 21 6 -0.02 -0.01 -0.00 -0.07 -0.03 -0.00 0.01 0.01 0.00 22 6 0.01 0.00 0.00 0.01 0.02 0.01 0.00 -0.00 -0.00 23 6 -0.00 0.02 0.01 0.00 0.05 0.02 -0.01 -0.00 -0.00 24 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 25 6 0.02 -0.00 -0.00 0.04 0.00 -0.01 0.01 -0.01 -0.00 26 1 -0.09 0.03 0.03 -0.30 0.11 0.11 0.00 -0.00 -0.00 27 1 -0.03 -0.02 -0.01 -0.11 -0.08 -0.02 -0.03 -0.02 -0.00 28 1 0.01 -0.05 -0.03 0.03 -0.18 -0.10 -0.01 0.00 0.00 29 1 0.06 -0.01 -0.02 0.26 -0.06 -0.08 -0.04 0.01 0.01 30 1 0.08 0.07 0.02 0.28 0.23 0.06 -0.04 -0.03 -0.01 31 8 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 32 1 0.05 0.00 -0.05 0.21 0.27 0.28 -0.32 0.15 0.56 33 1 -0.02 -0.06 0.02 0.40 0.47 0.01 -0.55 0.45 -0.20 70 71 72 A A A Frequencies -- 1476.9595 1483.5815 1523.9142 Red. masses -- 2.1472 2.1743 2.1225 Frc consts -- 2.7597 2.8197 2.9042 IR Inten -- 4.3470 17.6467 21.7019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.01 -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 -0.02 0.01 0.02 4 6 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 5 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 0.02 0.11 -0.09 0.00 -0.00 0.00 0.13 -0.04 -0.03 8 6 -0.09 -0.03 0.06 0.00 0.00 -0.00 -0.06 0.10 -0.04 9 6 0.15 -0.03 -0.04 -0.00 0.00 0.00 -0.10 -0.05 0.08 10 6 0.01 0.08 -0.06 0.00 -0.00 0.00 0.09 -0.02 -0.03 11 6 -0.14 0.06 0.02 0.00 0.00 -0.00 -0.08 0.11 -0.04 12 6 0.08 -0.07 0.02 -0.00 0.00 0.00 -0.08 -0.05 0.08 13 1 -0.11 -0.12 0.13 0.00 0.00 -0.00 0.42 0.01 -0.20 14 1 0.29 -0.34 0.11 -0.00 0.00 -0.00 0.38 -0.29 0.03 15 1 -0.08 -0.48 0.37 0.00 0.00 -0.00 0.11 -0.06 -0.00 16 1 -0.39 -0.12 0.26 0.00 0.00 -0.00 0.42 0.01 -0.20 17 1 0.04 -0.15 0.09 0.00 -0.00 -0.00 0.38 -0.28 0.02 18 1 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.03 19 6 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 0.01 -0.14 -0.07 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.09 0.04 0.04 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.14 0.02 -0.01 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 0.02 -0.11 -0.06 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.14 -0.03 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.07 0.07 0.02 0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 -0.10 0.14 0.09 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.32 0.33 0.11 -0.01 -0.01 -0.00 28 1 -0.00 0.00 0.00 -0.06 0.57 0.30 -0.00 -0.00 -0.00 29 1 -0.00 0.00 0.00 -0.34 0.20 0.16 -0.01 0.00 0.00 30 1 0.00 0.00 0.00 0.05 0.16 0.07 -0.01 -0.01 -0.00 31 8 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 32 1 0.01 -0.00 -0.01 0.01 0.02 0.03 -0.00 0.00 0.00 33 1 0.01 -0.01 0.00 0.01 0.03 -0.01 -0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 1527.5675 1608.3020 1617.8709 Red. masses -- 2.1041 5.0211 5.1545 Frc consts -- 2.8927 7.6522 7.9493 IR Inten -- 0.2538 2.5856 11.5126 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 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 -0.03 -0.19 0.15 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.09 0.17 -0.08 -0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.05 -0.14 0.12 0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 0.03 0.29 -0.22 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.04 -0.19 0.11 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.11 0.11 -0.12 -0.00 0.00 0.00 13 1 0.01 0.00 -0.00 -0.30 0.06 0.10 0.00 0.00 -0.00 14 1 0.01 -0.01 0.00 -0.25 0.05 0.08 -0.00 0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.09 -0.44 0.34 -0.00 -0.00 0.00 16 1 0.01 0.00 -0.00 0.17 -0.13 0.01 -0.00 -0.00 0.00 17 1 0.01 -0.01 0.00 0.28 -0.15 -0.02 0.00 -0.00 0.00 18 1 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 19 6 -0.04 -0.01 0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.02 20 6 0.13 0.03 -0.01 -0.00 0.00 0.00 0.02 -0.24 -0.12 21 6 -0.06 -0.10 -0.04 -0.00 -0.00 -0.00 0.10 0.17 0.07 22 6 -0.11 0.08 0.06 -0.00 0.00 0.00 0.04 -0.16 -0.09 23 6 0.10 0.00 -0.02 0.00 -0.00 -0.00 -0.02 0.32 0.16 24 6 -0.09 -0.10 -0.03 -0.00 0.00 0.00 -0.06 -0.20 -0.09 25 6 -0.08 0.07 0.05 0.00 -0.00 -0.00 -0.11 0.14 0.09 26 1 0.46 -0.09 -0.13 -0.00 0.00 0.00 0.35 0.01 -0.06 27 1 0.39 0.24 0.05 -0.00 0.00 0.00 0.28 0.03 -0.04 28 1 0.11 0.05 0.00 -0.00 0.00 0.00 0.08 -0.47 -0.25 29 1 0.45 -0.09 -0.13 0.00 0.00 -0.00 -0.16 -0.11 -0.03 30 1 0.38 0.22 0.04 0.00 0.00 -0.00 -0.27 -0.10 0.00 31 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.03 0.02 32 1 -0.06 -0.00 0.04 -0.00 0.00 0.00 -0.01 0.01 0.04 33 1 -0.09 0.02 -0.02 0.00 0.00 -0.00 -0.02 0.04 -0.01 76 77 78 A A A Frequencies -- 1635.9424 1636.6617 1754.6442 Red. masses -- 5.3182 5.2463 11.7704 Frc consts -- 8.3859 8.2798 21.3511 IR Inten -- 13.6645 19.1906 108.2705 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 0.03 -0.01 -0.01 2 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 3 6 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 5 7 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.04 0.01 0.02 6 7 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.05 -0.01 -0.02 7 6 -0.18 0.04 0.05 -0.01 0.00 0.00 0.01 -0.00 -0.00 8 6 0.25 -0.13 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 9 6 -0.27 0.02 0.11 -0.02 0.00 0.01 -0.00 -0.00 0.00 10 6 0.14 -0.03 -0.04 0.01 -0.00 -0.00 0.00 0.00 -0.00 11 6 -0.25 0.13 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.00 12 6 0.28 -0.02 -0.11 0.02 -0.00 -0.01 -0.00 0.00 -0.00 13 1 -0.32 -0.12 0.23 -0.02 -0.01 0.01 -0.00 -0.00 0.00 14 1 0.21 -0.28 0.10 0.01 -0.02 0.01 -0.00 0.00 0.00 15 1 0.14 -0.07 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 16 1 0.30 0.10 -0.21 0.02 0.01 -0.01 0.00 -0.00 -0.00 17 1 -0.21 0.29 -0.10 -0.01 0.02 -0.01 0.00 -0.00 0.00 18 1 0.01 -0.01 -0.03 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 19 6 -0.00 0.00 0.00 0.04 -0.03 -0.02 -0.43 0.53 0.36 20 6 0.01 -0.00 -0.00 -0.19 -0.00 0.03 -0.00 -0.09 -0.05 21 6 -0.01 -0.00 0.00 0.27 0.10 -0.00 0.04 0.06 0.02 22 6 0.02 -0.00 -0.00 -0.29 0.03 0.07 -0.02 -0.02 -0.01 23 6 -0.01 0.00 0.00 0.14 0.00 -0.02 0.01 0.03 0.01 24 6 0.01 0.00 -0.00 -0.25 -0.09 0.00 -0.05 -0.03 -0.01 25 6 -0.02 0.00 0.00 0.29 -0.03 -0.07 0.05 0.02 0.00 26 1 0.02 -0.01 -0.01 -0.36 0.17 0.15 -0.04 0.05 0.04 27 1 -0.01 -0.01 -0.01 0.20 0.25 0.09 0.04 0.03 0.01 28 1 -0.01 -0.01 -0.00 0.15 0.05 -0.00 0.02 -0.02 -0.01 29 1 -0.02 0.01 0.01 0.30 -0.17 -0.15 -0.05 -0.01 0.00 30 1 0.01 0.02 0.01 -0.23 -0.29 -0.10 -0.11 -0.03 0.01 31 8 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.29 -0.35 -0.24 32 1 -0.00 -0.00 -0.00 0.03 0.02 -0.00 -0.06 -0.12 -0.14 33 1 -0.00 -0.00 -0.00 0.04 0.02 0.01 -0.08 -0.22 0.00 79 80 81 A A A Frequencies -- 1926.8925 2002.2672 3004.1289 Red. masses -- 12.1174 7.6104 1.0702 Frc consts -- 26.5078 17.9764 5.6905 IR Inten -- 183.0254 16.3568 55.3915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.00 0.00 0.01 0.03 -0.06 0.02 2 7 -0.04 -0.00 0.10 -0.04 0.01 0.01 0.00 0.00 -0.00 3 6 0.15 -0.03 -0.13 -0.31 0.08 0.25 -0.00 0.00 -0.00 4 6 -0.26 0.08 0.12 0.47 -0.12 -0.30 0.00 -0.00 -0.00 5 7 -0.49 0.12 0.21 -0.17 0.04 0.05 0.00 -0.00 -0.00 6 7 0.56 -0.13 -0.30 0.19 -0.05 -0.07 -0.00 0.00 0.00 7 6 0.08 -0.03 -0.01 -0.10 0.03 0.03 -0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.01 -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 0.01 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 14 1 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 1 0.24 -0.06 -0.20 -0.39 0.07 0.51 0.00 -0.00 0.00 19 6 0.03 -0.04 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.01 0.01 -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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.01 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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 8 -0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.11 0.03 -0.06 0.01 0.00 -0.01 -0.39 0.76 -0.47 33 1 -0.05 -0.02 0.04 -0.02 -0.01 0.01 -0.05 0.01 0.22 82 83 84 A A A Frequencies -- 3077.9199 3160.4393 3165.3548 Red. masses -- 1.0894 1.0854 1.0860 Frc consts -- 6.0809 6.3874 6.4110 IR Inten -- 9.6635 0.8785 0.1206 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 2 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 -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 0.01 0.01 -0.01 -0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.02 -0.04 0.02 -0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.05 0.02 0.01 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.02 0.02 -0.03 -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 0.09 -0.05 -0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.27 -0.25 0.30 0.00 0.00 -0.00 15 1 -0.00 0.00 0.00 0.56 -0.19 -0.12 -0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.20 0.49 -0.25 0.00 -0.00 0.00 17 1 0.00 0.00 -0.00 -0.12 -0.11 0.14 0.00 0.00 -0.00 18 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 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 -0.01 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.03 0.01 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.01 0.01 24 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 26 1 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.08 -0.17 -0.07 27 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.30 0.35 0.23 28 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.65 0.11 -0.07 29 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.19 -0.41 -0.17 30 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.08 0.05 31 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.09 -0.17 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.23 0.11 0.94 0.00 -0.00 -0.00 0.00 -0.00 -0.01 85 86 87 A A A Frequencies -- 3169.3819 3175.1735 3181.1159 Red. masses -- 1.0888 1.0887 1.0926 Frc consts -- 6.4439 6.4668 6.5146 IR Inten -- 8.5863 6.3630 23.2593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 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 0.01 0.02 -0.02 0.00 0.00 -0.00 -0.03 -0.03 0.03 9 6 0.02 -0.04 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.01 10 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.02 0.01 11 6 -0.03 -0.03 0.04 0.00 0.00 -0.00 -0.02 -0.02 0.02 12 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 13 1 0.06 -0.14 0.08 -0.00 0.00 -0.00 0.07 -0.16 0.09 14 1 0.39 0.36 -0.43 -0.00 -0.00 0.00 0.24 0.23 -0.27 15 1 -0.12 0.04 0.03 -0.00 0.00 0.00 0.63 -0.21 -0.14 16 1 -0.21 0.51 -0.26 -0.00 0.00 -0.00 0.03 -0.09 0.05 17 1 -0.18 -0.17 0.20 -0.00 -0.00 0.00 0.31 0.29 -0.34 18 1 -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 -0.01 0.01 0.01 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.02 -0.05 -0.02 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 0.03 -0.04 -0.02 -0.00 0.00 0.00 25 6 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.00 -0.00 -0.00 26 1 0.00 0.00 0.00 -0.15 -0.33 -0.14 0.00 0.00 0.00 27 1 0.00 -0.00 -0.00 -0.36 0.42 0.28 0.00 -0.00 -0.00 28 1 0.00 0.00 -0.00 -0.10 -0.02 0.01 0.00 0.00 -0.00 29 1 -0.00 -0.00 -0.00 0.26 0.54 0.23 0.00 0.00 0.00 30 1 -0.00 0.00 0.00 0.11 -0.13 -0.08 0.00 -0.00 -0.00 31 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3184.0125 3189.0193 3192.7608 Red. masses -- 1.0922 1.0954 1.0946 Frc consts -- 6.5238 6.5636 6.5740 IR Inten -- 16.9436 14.1569 7.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -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 0.04 0.03 -0.04 -0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 -0.02 0.04 -0.02 0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.06 -0.15 0.08 0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 0.07 0.07 -0.08 0.00 0.00 -0.00 15 1 -0.00 0.00 0.00 0.34 -0.11 -0.08 0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 0.18 -0.43 0.22 -0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.43 -0.38 0.46 0.00 0.00 -0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 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 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 22 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 23 6 -0.06 -0.01 0.01 0.00 0.00 -0.00 0.03 0.01 -0.00 24 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.03 -0.03 -0.02 25 6 -0.02 -0.04 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.02 26 1 0.20 0.45 0.19 -0.00 -0.00 -0.00 0.28 0.61 0.25 27 1 0.07 -0.09 -0.06 -0.00 0.00 0.00 -0.32 0.38 0.25 28 1 0.63 0.11 -0.06 -0.00 -0.00 0.00 -0.32 -0.06 0.03 29 1 0.18 0.40 0.17 -0.00 -0.00 -0.00 -0.04 -0.08 -0.03 30 1 0.15 -0.17 -0.12 -0.00 0.00 0.00 -0.14 0.15 0.10 31 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 33 1 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.01 0.00 0.02 91 92 93 A A A Frequencies -- 3199.0084 3200.5339 3410.5034 Red. masses -- 1.0938 1.0936 1.1312 Frc consts -- 6.5949 6.6004 7.7523 IR Inten -- 7.2776 3.1825 30.5135 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 0.06 -0.01 -0.08 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.01 5 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 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 0.01 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.03 -0.07 0.04 0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.34 0.77 -0.41 0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 0.17 0.15 -0.18 -0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 0.11 -0.04 -0.02 -0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 0.03 -0.06 0.03 -0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 -0.04 -0.03 0.04 0.00 0.00 -0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.52 0.12 0.84 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 0.05 -0.05 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 1 -0.03 -0.07 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 0.07 -0.08 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 28 1 0.15 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 0.14 0.29 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 -0.54 0.61 0.41 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 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 8 and mass 15.99491 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 263.10586 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1461.624334 16120.066767 16566.957662 X 0.999995 -0.002532 -0.002044 Y 0.002567 0.999845 0.017389 Z 0.002000 -0.017395 0.999847 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05926 0.00537 0.00523 Rotational constants (GHZ): 1.23475 0.11196 0.10894 1 imaginary frequencies ignored. Zero-point vibrational energy 658563.0 (Joules/Mol) 157.40033 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.98 29.61 35.35 53.10 88.80 (Kelvin) 123.62 135.59 170.13 222.00 249.59 308.14 360.29 427.40 464.50 541.35 582.77 590.30 595.20 612.25 665.76 708.50 778.82 816.61 820.69 852.17 910.71 914.47 931.47 944.11 1009.94 1011.24 1015.05 1104.83 1109.33 1136.46 1155.39 1185.60 1223.14 1235.87 1316.62 1337.56 1357.86 1407.49 1426.36 1433.36 1438.68 1443.90 1460.81 1465.38 1468.48 1509.72 1509.90 1584.45 1592.71 1702.27 1706.74 1727.22 1731.02 1738.94 1766.19 1822.03 1880.19 1915.60 1946.22 1950.57 1953.42 1966.40 2100.69 2125.02 2134.54 2192.57 2197.83 2313.99 2327.76 2353.76 2354.79 2524.54 2772.37 2880.82 4322.27 4428.44 4547.17 4554.24 4560.03 4568.37 4576.92 4581.08 4588.29 4593.67 4602.66 4604.85 4906.95 Zero-point correction= 0.250833 (Hartree/Particle) Thermal correction to Energy= 0.268220 Thermal correction to Enthalpy= 0.269164 Thermal correction to Gibbs Free Energy= 0.201332 Sum of electronic and zero-point Energies= -856.832138 Sum of electronic and thermal Energies= -856.814752 Sum of electronic and thermal Enthalpies= -856.813808 Sum of electronic and thermal Free Energies= -856.881639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 168.310 65.739 142.763 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.602 Rotational 0.889 2.981 34.322 Vibrational 166.533 59.777 65.839 Vibration 1 0.593 1.986 7.359 Vibration 2 0.593 1.986 6.577 Vibration 3 0.593 1.985 6.225 Vibration 4 0.594 1.982 5.419 Vibration 5 0.597 1.973 4.401 Vibration 6 0.601 1.959 3.751 Vibration 7 0.603 1.953 3.570 Vibration 8 0.608 1.934 3.129 Vibration 9 0.620 1.898 2.619 Vibration 10 0.627 1.875 2.398 Vibration 11 0.644 1.819 2.008 Vibration 12 0.663 1.762 1.728 Vibration 13 0.691 1.679 1.433 Vibration 14 0.708 1.630 1.296 Vibration 15 0.747 1.521 1.054 Vibration 16 0.770 1.459 0.944 Vibration 17 0.774 1.448 0.926 Vibration 18 0.777 1.441 0.914 Vibration 19 0.787 1.415 0.873 Vibration 20 0.820 1.333 0.758 Vibration 21 0.848 1.267 0.677 Vibration 22 0.896 1.159 0.562 Vibration 23 0.924 1.101 0.509 Vibration 24 0.927 1.095 0.503 Vibration 25 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.247494D-92 -92.606436 -213.234198 Total V=0 0.587238D+23 22.768814 52.427133 Vib (Bot) 0.208615-107 -107.680654 -247.943868 Vib (Bot) 1 0.149188D+02 1.173735 2.702624 Vib (Bot) 2 0.100644D+02 1.002787 2.309002 Vib (Bot) 3 0.842831D+01 0.925740 2.131596 Vib (Bot) 4 0.560781D+01 0.748793 1.724160 Vib (Bot) 5 0.334503D+01 0.524400 1.207475 Vib (Bot) 6 0.239473D+01 0.379257 0.873272 Vib (Bot) 7 0.218008D+01 0.338473 0.779362 Vib (Bot) 8 0.172890D+01 0.237770 0.547485 Vib (Bot) 9 0.131247D+01 0.118090 0.271913 Vib (Bot) 10 0.116038D+01 0.064600 0.148747 Vib (Bot) 11 0.925814D+00 -0.033476 -0.077082 Vib (Bot) 12 0.779231D+00 -0.108334 -0.249448 Vib (Bot) 13 0.641264D+00 -0.192963 -0.444315 Vib (Bot) 14 0.581271D+00 -0.235621 -0.542538 Vib (Bot) 15 0.481789D+00 -0.317143 -0.730250 Vib (Bot) 16 0.438412D+00 -0.358117 -0.824596 Vib (Bot) 17 0.431129D+00 -0.365393 -0.841348 Vib (Bot) 18 0.426493D+00 -0.370088 -0.852159 Vib (Bot) 19 0.410881D+00 -0.386284 -0.889452 Vib (Bot) 20 0.366745D+00 -0.435636 -1.003090 Vib (Bot) 21 0.335995D+00 -0.473667 -1.090658 Vib (Bot) 22 0.292325D+00 -0.534134 -1.229889 Vib (Bot) 23 0.271814D+00 -0.565729 -1.302638 Vib (Bot) 24 0.269709D+00 -0.569104 -1.310411 Vib (Bot) 25 0.254104D+00 -0.594988 -1.370011 Vib (V=0) 0.494990D+08 7.694597 17.717463 Vib (V=0) 1 0.154272D+02 1.188287 2.736132 Vib (V=0) 2 0.105768D+02 1.024354 2.358662 Vib (V=0) 3 0.894313D+01 0.951489 2.190885 Vib (V=0) 4 0.613006D+01 0.787465 1.813204 Vib (V=0) 5 0.388219D+01 0.589077 1.356400 Vib (V=0) 6 0.294637D+01 0.469288 1.080575 Vib (V=0) 7 0.273668D+01 0.437225 1.006747 Vib (V=0) 8 0.229975D+01 0.361680 0.832799 Vib (V=0) 9 0.190449D+01 0.279778 0.644213 Vib (V=0) 10 0.176352D+01 0.246380 0.567311 Vib (V=0) 11 0.155220D+01 0.190949 0.439675 Vib (V=0) 12 0.142585D+01 0.154074 0.354769 Vib (V=0) 13 0.131315D+01 0.118316 0.272432 Vib (V=0) 14 0.126673D+01 0.102684 0.236439 Vib (V=0) 15 0.119435D+01 0.077131 0.177601 Vib (V=0) 16 0.116499D+01 0.066320 0.152708 Vib (V=0) 17 0.116021D+01 0.064535 0.148598 Vib (V=0) 18 0.115719D+01 0.063404 0.145993 Vib (V=0) 19 0.114717D+01 0.059626 0.137294 Vib (V=0) 20 0.112008D+01 0.049250 0.113402 Vib (V=0) 21 0.110241D+01 0.042342 0.097495 Vib (V=0) 22 0.107918D+01 0.033095 0.076205 Vib (V=0) 23 0.106911D+01 0.029021 0.066824 Vib (V=0) 24 0.106810D+01 0.028614 0.065886 Vib (V=0) 25 0.106086D+01 0.025660 0.059084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.167745D+09 8.224650 18.937956 Rotational 0.707242D+07 6.849568 15.771714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001925 -0.000003629 -0.000012333 2 7 0.000001433 0.000006054 0.000010760 3 6 0.000002309 -0.000008678 -0.000000807 4 6 0.000002211 0.000005858 0.000006653 5 7 -0.000000383 0.000001333 0.000001010 6 7 -0.000000255 -0.000001369 -0.000004241 7 6 0.000001220 -0.000000561 -0.000000722 8 6 -0.000000188 -0.000000763 -0.000000220 9 6 -0.000000014 -0.000000079 0.000000096 10 6 -0.000000016 0.000000006 0.000000058 11 6 -0.000000132 -0.000000347 -0.000000031 12 6 -0.000000161 0.000000183 0.000000201 13 1 0.000000208 0.000000265 0.000000056 14 1 -0.000000089 -0.000000069 0.000000021 15 1 -0.000000043 0.000000036 0.000000053 16 1 -0.000000024 0.000000068 0.000000051 17 1 0.000000007 0.000000336 -0.000000050 18 1 -0.000001229 0.000003319 0.000002475 19 6 0.000000566 -0.000000696 -0.000000158 20 6 0.000000580 0.000000084 -0.000000260 21 6 0.000000754 0.000000366 0.000000192 22 6 0.000000087 0.000000043 -0.000000155 23 6 0.000000127 -0.000000074 -0.000000009 24 6 0.000000079 -0.000000028 0.000000076 25 6 -0.000000647 -0.000000135 0.000000203 26 1 -0.000000015 0.000000046 0.000000221 27 1 0.000000014 -0.000000006 -0.000000004 28 1 0.000000099 0.000000001 -0.000000031 29 1 0.000000143 0.000000025 -0.000000022 30 1 0.000000020 -0.000000094 -0.000000071 31 8 -0.000001708 -0.000000629 -0.000000844 32 1 -0.000001776 -0.000001093 -0.000001063 33 1 -0.000001252 0.000000225 -0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012333 RMS 0.000002353 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016665 RMS 0.000001619 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04685 0.00117 0.00148 0.00212 0.00245 Eigenvalues --- 0.00328 0.00411 0.00689 0.01193 0.01293 Eigenvalues --- 0.01461 0.01617 0.01688 0.01702 0.01752 Eigenvalues --- 0.01774 0.02162 0.02195 0.02259 0.02293 Eigenvalues --- 0.02343 0.02431 0.02499 0.02615 0.02694 Eigenvalues --- 0.02800 0.02816 0.02829 0.02862 0.03325 Eigenvalues --- 0.04671 0.04839 0.05035 0.07508 0.08648 Eigenvalues --- 0.08940 0.10875 0.10924 0.11377 0.11387 Eigenvalues --- 0.11761 0.11845 0.12162 0.12374 0.12424 Eigenvalues --- 0.12704 0.12741 0.13264 0.16922 0.17774 Eigenvalues --- 0.18606 0.18637 0.19376 0.19483 0.19552 Eigenvalues --- 0.19603 0.19661 0.20304 0.22993 0.26098 Eigenvalues --- 0.28033 0.28291 0.30388 0.31936 0.33255 Eigenvalues --- 0.33604 0.33891 0.35280 0.35353 0.35532 Eigenvalues --- 0.35566 0.35570 0.35712 0.35786 0.35844 Eigenvalues --- 0.36354 0.36356 0.36619 0.40137 0.40922 Eigenvalues --- 0.41138 0.41570 0.42116 0.45329 0.45496 Eigenvalues --- 0.45952 0.45964 0.50422 0.50435 0.53700 Eigenvalues --- 0.82790 0.84019 0.95805 Eigenvectors required to have negative eigenvalues: R5 R9 A17 A12 A11 1 -0.66826 -0.55139 -0.26696 -0.16918 0.16548 A14 A7 A9 A15 A16 1 -0.15741 -0.15552 0.14502 0.12885 0.09011 Angle between quadratic step and forces= 77.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058013 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73120 0.00002 0.00000 0.00007 0.00007 2.73127 R2 2.90375 0.00000 0.00000 -0.00000 -0.00000 2.90375 R3 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 R4 2.06390 0.00000 0.00000 -0.00001 -0.00001 2.06389 R5 4.03482 0.00001 0.00000 0.00001 0.00001 4.03483 R6 2.38307 -0.00000 0.00000 0.00002 0.00002 2.38309 R7 2.33010 0.00000 0.00000 0.00001 0.00001 2.33011 R8 2.01213 -0.00000 0.00000 0.00000 0.00000 2.01213 R9 4.16270 0.00000 0.00000 -0.00014 -0.00014 4.16255 R10 2.72289 -0.00000 0.00000 -0.00001 -0.00001 2.72288 R11 2.18761 0.00000 0.00000 0.00001 0.00001 2.18762 R12 2.65135 0.00000 0.00000 -0.00000 -0.00000 2.65135 R13 2.64698 0.00000 0.00000 0.00000 0.00000 2.64698 R14 2.62341 0.00000 0.00000 0.00000 0.00000 2.62341 R15 2.04613 0.00000 0.00000 -0.00000 -0.00000 2.04613 R16 2.62997 0.00000 0.00000 -0.00000 -0.00000 2.62997 R17 2.04789 0.00000 0.00000 -0.00000 -0.00000 2.04789 R18 2.62986 0.00000 0.00000 0.00000 0.00000 2.62986 R19 2.04747 0.00000 0.00000 -0.00000 -0.00000 2.04747 R20 2.62370 0.00000 0.00000 -0.00000 -0.00000 2.62370 R21 2.04779 0.00000 0.00000 -0.00000 -0.00000 2.04779 R22 2.04397 -0.00000 0.00000 0.00000 0.00000 2.04397 R23 2.82762 -0.00000 0.00000 0.00000 0.00000 2.82762 R24 2.28729 -0.00000 0.00000 -0.00000 -0.00000 2.28729 R25 2.64482 -0.00000 0.00000 -0.00000 -0.00000 2.64482 R26 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R27 2.61962 0.00000 0.00000 0.00000 0.00000 2.61962 R28 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R29 2.63332 -0.00000 0.00000 -0.00000 -0.00000 2.63332 R30 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R31 2.62812 0.00000 0.00000 0.00000 0.00000 2.62812 R32 2.04764 0.00000 0.00000 0.00000 0.00000 2.04764 R33 2.62675 -0.00000 0.00000 0.00000 0.00000 2.62675 R34 2.04698 0.00000 0.00000 0.00000 0.00000 2.04698 R35 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 A1 2.00859 0.00000 0.00000 -0.00000 -0.00000 2.00858 A2 1.93965 0.00000 0.00000 -0.00002 -0.00002 1.93963 A3 1.84618 0.00000 0.00000 0.00002 0.00002 1.84620 A4 1.89960 -0.00000 0.00000 -0.00002 -0.00002 1.89958 A5 1.90915 -0.00000 0.00000 0.00003 0.00003 1.90918 A6 1.85377 -0.00000 0.00000 0.00001 0.00001 1.85378 A7 2.33033 0.00000 0.00000 -0.00002 -0.00002 2.33031 A8 2.10885 -0.00000 0.00000 -0.00007 -0.00007 2.10878 A9 1.68834 -0.00000 0.00000 -0.00004 -0.00004 1.68830 A10 1.84864 0.00000 0.00000 0.00003 0.00003 1.84867 A11 1.65903 -0.00000 0.00000 0.00005 0.00005 1.65907 A12 2.77090 -0.00000 0.00000 -0.00010 -0.00010 2.77080 A13 1.76873 -0.00000 0.00000 -0.00002 -0.00002 1.76871 A14 2.71929 0.00000 0.00000 0.00000 0.00000 2.71929 A15 1.79406 0.00000 0.00000 0.00001 0.00001 1.79406 A16 1.70750 0.00000 0.00000 0.00006 0.00006 1.70756 A17 2.40180 -0.00000 0.00000 -0.00003 -0.00003 2.40176 A18 2.08520 -0.00000 0.00000 0.00000 0.00000 2.08520 A19 2.12536 0.00000 0.00000 -0.00001 -0.00001 2.12535 A20 2.07246 -0.00000 0.00000 0.00000 0.00000 2.07247 A21 2.10359 0.00000 0.00000 -0.00000 -0.00000 2.10359 A22 2.07986 -0.00000 0.00000 0.00000 0.00000 2.07986 A23 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A24 2.09925 -0.00000 0.00000 0.00000 0.00000 2.09925 A25 2.08746 0.00000 0.00000 -0.00000 -0.00000 2.08746 A26 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A27 2.08724 -0.00000 0.00000 0.00000 0.00000 2.08724 A28 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A29 2.09810 0.00000 0.00000 -0.00000 -0.00000 2.09810 A30 2.10177 0.00000 0.00000 -0.00000 -0.00000 2.10177 A31 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09493 A32 2.08645 -0.00000 0.00000 0.00000 0.00000 2.08645 A33 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A34 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A35 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A36 2.06112 -0.00000 0.00000 -0.00000 -0.00000 2.06112 A37 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A38 2.12365 -0.00000 0.00000 -0.00000 -0.00000 2.12365 A39 2.06017 0.00000 0.00000 0.00000 0.00000 2.06017 A40 2.14436 -0.00000 0.00000 -0.00000 -0.00000 2.14436 A41 2.07866 0.00000 0.00000 0.00000 0.00000 2.07866 A42 2.10242 -0.00000 0.00000 -0.00000 -0.00000 2.10242 A43 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 A44 2.11454 -0.00000 0.00000 -0.00000 -0.00000 2.11454 A45 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A46 2.09308 0.00000 0.00000 -0.00000 -0.00000 2.09308 A47 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A48 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A49 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A50 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A51 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A52 2.09663 0.00000 0.00000 -0.00000 -0.00000 2.09663 A53 2.09185 -0.00000 0.00000 0.00000 0.00000 2.09185 A54 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A55 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A56 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 D1 1.45030 -0.00000 0.00000 -0.00051 -0.00051 1.44978 D2 -0.97620 0.00000 0.00000 -0.00022 -0.00022 -0.97642 D3 -2.66386 -0.00000 0.00000 -0.00056 -0.00056 -2.66443 D4 1.19282 -0.00000 0.00000 -0.00027 -0.00027 1.19255 D5 -0.65930 -0.00000 0.00000 -0.00056 -0.00056 -0.65986 D6 -3.08580 -0.00000 0.00000 -0.00027 -0.00027 -3.08607 D7 -3.02589 0.00000 0.00000 0.00024 0.00024 -3.02565 D8 0.13074 0.00000 0.00000 0.00024 0.00024 0.13097 D9 1.06737 -0.00000 0.00000 0.00029 0.00029 1.06766 D10 -2.05919 -0.00000 0.00000 0.00029 0.00029 -2.05890 D11 -0.95103 0.00000 0.00000 0.00028 0.00028 -0.95075 D12 2.20560 0.00000 0.00000 0.00028 0.00028 2.20587 D13 -2.62949 0.00000 0.00000 0.00024 0.00024 -2.62925 D14 0.57101 0.00000 0.00000 0.00043 0.00043 0.57144 D15 -0.09070 -0.00000 0.00000 -0.00002 -0.00002 -0.09072 D16 3.10980 0.00000 0.00000 0.00017 0.00017 3.10997 D17 2.80749 0.00000 0.00000 -0.00013 -0.00013 2.80736 D18 0.16516 -0.00000 0.00000 0.00006 0.00006 0.16522 D19 0.03276 -0.00000 0.00000 -0.00001 -0.00001 0.03275 D20 3.10085 -0.00000 0.00000 -0.00025 -0.00025 3.10059 D21 3.01175 -0.00000 0.00000 -0.00049 -0.00049 3.01126 D22 -0.20335 -0.00000 0.00000 -0.00073 -0.00073 -0.20409 D23 0.02639 0.00000 0.00000 0.00003 0.00003 0.02642 D24 -3.08433 0.00000 0.00000 0.00014 0.00014 -3.08420 D25 -0.71069 -0.00000 0.00000 -0.00001 -0.00001 -0.71071 D26 2.41101 0.00000 0.00000 0.00001 0.00001 2.41102 D27 2.35699 -0.00000 0.00000 -0.00026 -0.00026 2.35673 D28 -0.80449 -0.00000 0.00000 -0.00024 -0.00024 -0.80473 D29 -0.14748 -0.00000 0.00000 -0.00007 -0.00007 -0.14755 D30 3.11832 0.00000 0.00000 0.00003 0.00003 3.11834 D31 -0.02793 0.00000 0.00000 0.00003 0.00003 -0.02790 D32 -0.00399 0.00000 0.00000 -0.00000 -0.00000 -0.00399 D33 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D34 -3.10586 -0.00000 0.00000 -0.00003 -0.00003 -3.10589 D35 0.04168 -0.00000 0.00000 -0.00003 -0.00003 0.04165 D36 0.01598 -0.00000 0.00000 -0.00000 -0.00000 0.01598 D37 -3.11966 -0.00000 0.00000 -0.00000 -0.00000 -3.11966 D38 -0.00784 0.00000 0.00000 0.00000 0.00000 -0.00784 D39 3.13597 0.00000 0.00000 0.00000 0.00000 3.13598 D40 3.13846 -0.00000 0.00000 0.00000 0.00000 3.13846 D41 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00091 D42 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D43 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D44 -3.13607 -0.00000 0.00000 -0.00000 -0.00000 -3.13607 D45 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D46 0.00427 -0.00000 0.00000 -0.00000 -0.00000 0.00427 D47 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D48 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D49 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D50 -0.01627 0.00000 0.00000 0.00000 0.00000 -0.01626 D51 3.11931 0.00000 0.00000 0.00001 0.00001 3.11932 D52 3.13496 0.00000 0.00000 0.00000 0.00000 3.13497 D53 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01264 D54 -3.13473 -0.00000 0.00000 -0.00036 -0.00036 -3.13509 D55 0.00631 -0.00000 0.00000 -0.00038 -0.00038 0.00593 D56 -0.00840 -0.00000 0.00000 -0.00036 -0.00036 -0.00876 D57 3.13264 -0.00000 0.00000 -0.00038 -0.00038 3.13226 D58 -3.14023 0.00000 0.00000 -0.00001 -0.00001 -3.14024 D59 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D60 0.00189 0.00000 0.00000 0.00001 0.00001 0.00190 D61 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D62 3.14146 0.00000 0.00000 0.00003 0.00003 3.14149 D63 -0.00282 -0.00000 0.00000 0.00001 0.00001 -0.00282 D64 -0.00068 -0.00000 0.00000 0.00001 0.00001 -0.00068 D65 3.13821 -0.00000 0.00000 -0.00001 -0.00001 3.13820 D66 -0.00164 -0.00000 0.00000 -0.00002 -0.00002 -0.00166 D67 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D68 3.14040 -0.00000 0.00000 -0.00002 -0.00002 3.14038 D69 -0.00062 -0.00000 0.00000 -0.00002 -0.00002 -0.00064 D70 0.00017 0.00000 0.00000 0.00001 0.00001 0.00017 D71 -3.14098 0.00000 0.00000 0.00001 0.00001 -3.14097 D72 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D73 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D74 0.00103 0.00000 0.00000 0.00001 0.00001 0.00105 D75 -3.14032 0.00000 0.00000 0.00001 0.00001 -3.14031 D76 -3.14100 0.00000 0.00000 0.00001 0.00001 -3.14099 D77 0.00083 0.00000 0.00000 0.00001 0.00001 0.00084 D78 -0.00077 -0.00000 0.00000 -0.00002 -0.00002 -0.00079 D79 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D80 3.14059 -0.00000 0.00000 -0.00002 -0.00002 3.14057 D81 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002473 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-4.160207D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4453 -DE/DX = 0.0 ! ! R2 R(1,19) 1.5366 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1351 -DE/DX = 0.0 ! ! R6 R(2,6) 1.2611 -DE/DX = 0.0 ! ! R7 R(3,4) 1.233 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0648 -DE/DX = 0.0 ! ! R9 R(4,5) 2.2027 -DE/DX = 0.0 ! ! R10 R(4,7) 1.4409 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1576 -DE/DX = 0.0 ! ! R12 R(7,8) 1.403 -DE/DX = 0.0 ! ! R13 R(7,12) 1.4007 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3883 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0828 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3917 -DE/DX = 0.0 ! ! R17 R(9,16) 1.0837 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3917 -DE/DX = 0.0 ! ! R19 R(10,15) 1.0835 -DE/DX = 0.0 ! ! R20 R(11,12) 1.3884 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0816 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4963 -DE/DX = 0.0 ! ! R24 R(19,31) 1.2104 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3996 -DE/DX = 0.0 ! ! R26 R(20,25) 1.3991 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3862 -DE/DX = 0.0 ! ! R28 R(21,30) 1.0823 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3935 -DE/DX = 0.0 ! ! R30 R(22,29) 1.0833 -DE/DX = 0.0 ! ! R31 R(23,24) 1.3907 -DE/DX = 0.0 ! ! R32 R(23,28) 1.0836 -DE/DX = 0.0 ! ! R33 R(24,25) 1.39 -DE/DX = 0.0 ! ! R34 R(24,27) 1.0832 -DE/DX = 0.0 ! ! R35 R(25,26) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,19) 115.0833 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.1324 -DE/DX = 0.0 ! ! A3 A(2,1,33) 105.7794 -DE/DX = 0.0 ! ! A4 A(19,1,32) 108.8378 -DE/DX = 0.0 ! ! A5 A(19,1,33) 109.3877 -DE/DX = 0.0 ! ! A6 A(32,1,33) 106.2135 -DE/DX = 0.0 ! ! A7 A(1,2,3) 133.5169 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.8244 -DE/DX = 0.0 ! ! A9 A(3,2,6) 96.7326 -DE/DX = 0.0 ! ! A10 A(2,3,4) 105.921 -DE/DX = 0.0 ! ! A11 A(2,3,18) 95.0577 -DE/DX = 0.0 ! ! A12 A(4,3,18) 158.7553 -DE/DX = 0.0 ! ! A13 A(3,4,5) 101.3397 -DE/DX = 0.0 ! ! A14 A(3,4,7) 155.8038 -DE/DX = 0.0 ! ! A15 A(5,4,7) 102.7923 -DE/DX = 0.0 ! ! A16 A(4,5,6) 97.8361 -DE/DX = 0.0 ! ! A17 A(2,6,5) 137.6109 -DE/DX = 0.0 ! ! A18 A(4,7,8) 119.4733 -DE/DX = 0.0 ! ! A19 A(4,7,12) 121.7737 -DE/DX = 0.0 ! ! A20 A(8,7,12) 118.7435 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.5268 -DE/DX = 0.0 ! ! A22 A(7,8,17) 119.1671 -DE/DX = 0.0 ! ! A23 A(9,8,17) 120.3056 -DE/DX = 0.0 ! ! A24 A(8,9,10) 120.2784 -DE/DX = 0.0 ! ! A25 A(8,9,16) 119.6027 -DE/DX = 0.0 ! ! A26 A(10,9,16) 120.1188 -DE/DX = 0.0 ! ! A27 A(9,10,11) 119.5901 -DE/DX = 0.0 ! ! A28 A(9,10,15) 120.197 -DE/DX = 0.0 ! ! A29 A(11,10,15) 120.2123 -DE/DX = 0.0 ! ! A30 A(10,11,12) 120.4226 -DE/DX = 0.0 ! ! A31 A(10,11,14) 120.0305 -DE/DX = 0.0 ! ! A32 A(12,11,14) 119.5446 -DE/DX = 0.0 ! ! A33 A(7,12,11) 120.4306 -DE/DX = 0.0 ! ! A34 A(7,12,13) 119.2409 -DE/DX = 0.0 ! ! A35 A(11,12,13) 120.3277 -DE/DX = 0.0 ! ! A36 A(1,19,20) 118.0936 -DE/DX = 0.0 ! ! A37 A(1,19,31) 120.2245 -DE/DX = 0.0 ! ! A38 A(20,19,31) 121.6761 -DE/DX = 0.0 ! ! A39 A(19,20,21) 118.0388 -DE/DX = 0.0 ! ! A40 A(19,20,25) 122.8626 -DE/DX = 0.0 ! ! A41 A(21,20,25) 119.0985 -DE/DX = 0.0 ! ! A42 A(20,21,22) 120.4598 -DE/DX = 0.0 ! ! A43 A(20,21,30) 118.3862 -DE/DX = 0.0 ! ! A44 A(22,21,30) 121.154 -DE/DX = 0.0 ! ! A45 A(21,22,23) 120.0426 -DE/DX = 0.0 ! ! A46 A(21,22,29) 119.9245 -DE/DX = 0.0 ! ! A47 A(23,22,29) 120.0329 -DE/DX = 0.0 ! ! A48 A(22,23,24) 119.9976 -DE/DX = 0.0 ! ! A49 A(22,23,28) 120.0429 -DE/DX = 0.0 ! ! A50 A(24,23,28) 119.9595 -DE/DX = 0.0 ! ! A51 A(23,24,25) 120.0182 -DE/DX = 0.0 ! ! A52 A(23,24,27) 120.1279 -DE/DX = 0.0 ! ! A53 A(25,24,27) 119.8539 -DE/DX = 0.0 ! ! A54 A(20,25,24) 120.3831 -DE/DX = 0.0 ! ! A55 A(20,25,26) 120.7754 -DE/DX = 0.0 ! ! A56 A(24,25,26) 118.8412 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 83.0665 -DE/DX = 0.0 ! ! D2 D(19,1,2,6) -55.9449 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -152.6605 -DE/DX = 0.0 ! ! D4 D(32,1,2,6) 68.3281 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) -37.8073 -DE/DX = 0.0 ! ! D6 D(33,1,2,6) -176.8187 -DE/DX = 0.0 ! ! D7 D(2,1,19,20) -173.357 -DE/DX = 0.0 ! ! D8 D(2,1,19,31) 7.5042 -DE/DX = 0.0 ! ! D9 D(32,1,19,20) 61.1724 -DE/DX = 0.0 ! ! D10 D(32,1,19,31) -117.9664 -DE/DX = 0.0 ! ! D11 D(33,1,19,20) -54.474 -DE/DX = 0.0 ! ! D12 D(33,1,19,31) 126.3872 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -150.6448 -DE/DX = 0.0 ! ! D14 D(1,2,3,18) 32.7412 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -5.1978 -DE/DX = 0.0 ! ! D16 D(6,2,3,18) 178.1883 -DE/DX = 0.0 ! ! D17 D(1,2,6,5) 160.8498 -DE/DX = 0.0 ! ! D18 D(3,2,6,5) 9.4665 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.8767 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) 177.651 -DE/DX = 0.0 ! ! D21 D(18,3,4,5) 172.5324 -DE/DX = 0.0 ! ! D22 D(18,3,4,7) -11.6933 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.5138 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) -176.7114 -DE/DX = 0.0 ! ! D25 D(3,4,7,8) -40.7205 -DE/DX = 0.0 ! ! D26 D(3,4,7,12) 138.1414 -DE/DX = 0.0 ! ! D27 D(5,4,7,8) 135.0308 -DE/DX = 0.0 ! ! D28 D(5,4,7,12) -46.1074 -DE/DX = 0.0 ! ! D29 D(4,5,6,2) -8.4539 -DE/DX = 0.0 ! ! D30 D(4,7,8,9) 178.6679 -DE/DX = 0.0 ! ! D31 D(4,7,8,17) -1.5985 -DE/DX = 0.0 ! ! D32 D(12,7,8,9) -0.2286 -DE/DX = 0.0 ! ! D33 D(12,7,8,17) 179.505 -DE/DX = 0.0 ! ! D34 D(4,7,12,11) -177.9544 -DE/DX = 0.0 ! ! D35 D(4,7,12,13) 2.3865 -DE/DX = 0.0 ! ! D36 D(8,7,12,11) 0.9155 -DE/DX = 0.0 ! ! D37 D(8,7,12,13) -178.7435 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) -0.449 -DE/DX = 0.0 ! ! D39 D(7,8,9,16) 179.6782 -DE/DX = 0.0 ! ! D40 D(17,8,9,10) 179.8205 -DE/DX = 0.0 ! ! D41 D(17,8,9,16) -0.0524 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 0.444 -DE/DX = 0.0 ! ! D43 D(8,9,10,15) -179.8278 -DE/DX = 0.0 ! ! D44 D(16,9,10,11) -179.6838 -DE/DX = 0.0 ! ! D45 D(16,9,10,15) 0.0444 -DE/DX = 0.0 ! ! D46 D(9,10,11,12) 0.2445 -DE/DX = 0.0 ! ! D47 D(9,10,11,14) 179.6897 -DE/DX = 0.0 ! ! D48 D(15,10,11,12) -179.4837 -DE/DX = 0.0 ! ! D49 D(15,10,11,14) -0.0384 -DE/DX = 0.0 ! ! D50 D(10,11,12,7) -0.9317 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 178.7236 -DE/DX = 0.0 ! ! D52 D(14,11,12,7) 179.6203 -DE/DX = 0.0 ! ! D53 D(14,11,12,13) -0.7243 -DE/DX = 0.0 ! ! D54 D(1,19,20,21) -179.6276 -DE/DX = 0.0 ! ! D55 D(1,19,20,25) 0.3398 -DE/DX = 0.0 ! ! D56 D(31,19,20,21) -0.5019 -DE/DX = 0.0 ! ! D57 D(31,19,20,25) 179.4655 -DE/DX = 0.0 ! ! D58 D(19,20,21,22) -179.9223 -DE/DX = 0.0 ! ! D59 D(19,20,21,30) 0.0526 -DE/DX = 0.0 ! ! D60 D(25,20,21,22) 0.109 -DE/DX = 0.0 ! ! D61 D(25,20,21,30) -179.9161 -DE/DX = 0.0 ! ! D62 D(19,20,25,24) 179.9941 -DE/DX = 0.0 ! ! D63 D(19,20,25,26) -0.1613 -DE/DX = 0.0 ! ! D64 D(21,20,25,24) -0.0388 -DE/DX = 0.0 ! ! D65 D(21,20,25,26) 179.8058 -DE/DX = 0.0 ! ! D66 D(20,21,22,23) -0.0951 -DE/DX = 0.0 ! ! D67 D(20,21,22,29) 179.9377 -DE/DX = 0.0 ! ! D68 D(30,21,22,23) 179.9307 -DE/DX = 0.0 ! ! D69 D(30,21,22,29) -0.0364 -DE/DX = 0.0 ! ! D70 D(21,22,23,24) 0.01 -DE/DX = 0.0 ! ! D71 D(21,22,23,28) -179.9646 -DE/DX = 0.0 ! ! D72 D(29,22,23,24) 179.9771 -DE/DX = 0.0 ! ! D73 D(29,22,23,28) 0.0026 -DE/DX = 0.0 ! ! D74 D(22,23,24,25) 0.0599 -DE/DX = 0.0 ! ! D75 D(22,23,24,27) -179.9265 -DE/DX = 0.0 ! ! D76 D(28,23,24,25) -179.9655 -DE/DX = 0.0 ! ! D77 D(28,23,24,27) 0.048 -DE/DX = 0.0 ! ! D78 D(23,24,25,20) -0.0451 -DE/DX = 0.0 ! ! D79 D(23,24,25,26) -179.8927 -DE/DX = 0.0 ! ! D80 D(27,24,25,20) 179.9414 -DE/DX = 0.0 ! ! D81 D(27,24,25,26) 0.0939 -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 0.200297D+01 0.509104D+01 0.169819D+02 x -0.133811D+00 -0.340115D+00 -0.113450D+01 y 0.563234D+00 0.143160D+01 0.477529D+01 z -0.191749D+01 -0.487376D+01 -0.162571D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.232215D+03 0.344107D+02 0.382870D+02 aniso 0.188682D+03 0.279598D+02 0.311095D+02 xx 0.183361D+03 0.271712D+02 0.302321D+02 yx -0.995513D+01 -0.147520D+01 -0.164138D+01 yy 0.168862D+03 0.250227D+02 0.278415D+02 zx 0.476099D+02 0.705506D+01 0.784982D+01 zy 0.239619D+01 0.355079D+00 0.395079D+00 zz 0.344422D+03 0.510381D+02 0.567875D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.13800294 -0.36021082 0.41965000 7 0.26153634 -1.52160642 -2.01981018 6 3.48656107 -3.12452630 -3.83904801 6 3.15589306 -2.80588251 -6.12344832 7 -0.45322430 -0.73181130 -6.14667418 7 -0.74641856 -0.61941286 -3.98171660 6 3.79673229 -2.93032464 -8.76692388 6 6.27813494 -2.39771572 -9.53413543 6 6.95365160 -2.55588298 -12.06414538 6 5.17672407 -3.26333735 -13.86934843 6 2.71091120 -3.79515077 -13.12564918 6 2.01610305 -3.61448209 -10.60208078 1 0.08946195 -3.99067154 -10.03256546 1 1.31406975 -4.33802125 -14.52120610 1 5.70798884 -3.39108379 -15.84255704 1 8.87590459 -2.12871543 -12.62657494 1 7.66131833 -1.85271294 -8.12827812 1 4.32432688 -3.81021692 -2.14297723 6 0.57370097 2.45061508 0.57624604 6 0.48320552 3.70811285 3.10724217 6 1.11654988 6.27229249 3.24485579 6 1.06763792 7.53084041 5.54183026 6 0.38113579 6.24530751 7.73511724 6 -0.25512483 3.69794816 7.62048772 6 -0.20424265 2.43305078 5.31891329 1 -0.70937400 0.45149472 5.27065133 1 -0.79152212 2.69531397 9.32258563 1 0.34186464 7.22931242 9.53038989 1 1.56278033 9.51531040 5.62976686 1 1.64254318 7.23788048 1.52023384 8 1.15777063 3.59752277 -1.31455846 1 -2.10169938 -0.58940838 1.04406291 1 1.01856063 -1.43483421 1.74901603 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.200297D+01 0.509104D+01 0.169819D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.200297D+01 0.509104D+01 0.169819D+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 0.232215D+03 0.344107D+02 0.382870D+02 aniso 0.188682D+03 0.279598D+02 0.311095D+02 xx 0.177537D+03 0.263083D+02 0.292720D+02 yx -0.488351D+00 -0.723661D-01 -0.805182D-01 yy 0.184112D+03 0.272826D+02 0.303559D+02 zx -0.378536D+02 -0.560933D+01 -0.624122D+01 zy 0.500021D+02 0.740954D+01 0.824423D+01 zz 0.334995D+03 0.496411D+02 0.552332D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C16H13N3O1\ESSELMAN\21- Jan-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C16H13ON3 1-phenyl-2-(4-phenyl-1H-1,2-3-triazol-1-yl) ethanone\\0,1\C,-0.0858676697,0.2446595396,-0.1541119542\N,0.217216886 7,0.473442676,1.240396287\C,1.9923906983,1.0330735926,2.2865172635\C,1 .8969485384,0.5296587798,3.4080519051\N,-0.0182721884,-0.5453394837,3. 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IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 7 hours 18 minutes 4.0 seconds. Elapsed time: 0 days 7 hours 19 minutes 27.4 seconds. File lengths (MBytes): RWF= 1081 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 21 12:15:03 2025.