Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/128181/Gau-154690.inp" -scrdir="/scratch/webmo-1704971/128181/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 154691. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Apr-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=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; ------------------------------------ C15H13ON 3,3-diphenyl-isoxazoline TS ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 C 4 B5 5 A4 1 D3 0 C 6 B6 4 A5 5 D4 0 C 7 B7 6 A6 4 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 7 A13 6 D12 0 H 7 B15 6 A14 4 D13 0 H 3 B16 2 A15 4 D14 0 C 3 B17 2 A16 4 D15 0 C 18 B18 3 A17 2 D16 0 C 19 B19 18 A18 3 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 H 23 B23 22 A22 21 D21 0 H 22 B24 21 A23 20 D22 0 H 21 B25 20 A24 19 D23 0 H 20 B26 19 A25 18 D24 0 H 19 B27 18 A26 3 D25 0 H 2 B28 3 A27 4 D26 0 H 2 B29 3 A28 4 D27 0 Variables: B1 2.26132 B2 1.36929 B3 2.31547 B4 1.20617 B5 1.44174 B6 1.39846 B7 1.38841 B8 1.39027 B9 1.39298 B10 1.38572 B11 1.08214 B12 1.08315 B13 1.08291 B14 1.08291 B15 1.08153 B16 1.08518 B17 1.48157 B18 1.39838 B19 1.39022 B20 1.39038 B21 1.39227 B22 1.38869 B23 1.08368 B24 1.08357 B25 1.08311 B26 1.08352 B27 1.0846 B28 1.0802 B29 1.08034 A1 103.38493 A2 99.28189 A3 97.54693 A4 140.38644 A5 120.77744 A6 120.29706 A7 120.30181 A8 119.71693 A9 120.39794 A10 120.46057 A11 120.09925 A12 120.17804 A13 119.57645 A14 119.75389 A15 117.24077 A16 122.95054 A17 119.84665 A18 121.03222 A19 120.15591 A20 119.4074 A21 120.3844 A22 119.5807 A23 119.96523 A24 120.31878 A25 119.74607 A26 119.4 A27 120.54538 A28 121.37777 D1 9.82871 D2 -10.3769 D3 174.98502 D4 155.48785 D5 -179.56424 D6 -0.20688 D7 -0.1574 D8 -0.0113 D9 -179.77211 D10 -179.79842 D11 -179.92709 D12 179.88792 D13 0.46058 D14 93.88988 D15 -109.66728 D16 -136.664 D17 177.79774 D18 0.26519 D19 -0.05869 D20 0.04317 D21 179.76261 D22 179.54925 D23 179.63608 D24 -179.59914 D25 -1.38607 D26 -86.71703 D27 106.2088 Add virtual bond connecting atoms C2 and O1 Dist= 4.27D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.38D+00. Add virtual bond connecting atoms H17 and H16 Dist= 4.53D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2613 estimate D2E/DX2 ! ! R2 R(1,5) 1.2328 estimate D2E/DX2 ! ! R3 R(2,3) 1.3693 estimate D2E/DX2 ! ! R4 R(2,29) 1.0802 estimate D2E/DX2 ! ! R5 R(2,30) 1.0803 estimate D2E/DX2 ! ! R6 R(3,4) 2.3155 estimate D2E/DX2 ! ! R7 R(3,17) 1.0852 estimate D2E/DX2 ! ! R8 R(3,18) 1.4816 estimate D2E/DX2 ! ! R9 R(4,5) 1.2062 estimate D2E/DX2 ! ! R10 R(4,6) 1.4417 estimate D2E/DX2 ! ! R11 R(6,7) 1.3985 estimate D2E/DX2 ! ! R12 R(6,11) 1.4044 estimate D2E/DX2 ! ! R13 R(7,8) 1.3884 estimate D2E/DX2 ! ! R14 R(7,16) 1.0815 estimate D2E/DX2 ! ! R15 R(8,9) 1.3903 estimate D2E/DX2 ! ! R16 R(8,15) 1.0829 estimate D2E/DX2 ! ! R17 R(9,10) 1.393 estimate D2E/DX2 ! ! R18 R(9,14) 1.0829 estimate D2E/DX2 ! ! R19 R(10,11) 1.3857 estimate D2E/DX2 ! ! R20 R(10,13) 1.0832 estimate D2E/DX2 ! ! R21 R(11,12) 1.0821 estimate D2E/DX2 ! ! R22 R(16,17) 2.397 estimate D2E/DX2 ! ! R23 R(18,19) 1.3984 estimate D2E/DX2 ! ! R24 R(18,23) 1.3998 estimate D2E/DX2 ! ! R25 R(19,20) 1.3902 estimate D2E/DX2 ! ! R26 R(19,28) 1.0846 estimate D2E/DX2 ! ! R27 R(20,21) 1.3904 estimate D2E/DX2 ! ! R28 R(20,27) 1.0835 estimate D2E/DX2 ! ! R29 R(21,22) 1.3923 estimate D2E/DX2 ! ! R30 R(21,26) 1.0831 estimate D2E/DX2 ! ! R31 R(22,23) 1.3887 estimate D2E/DX2 ! ! R32 R(22,25) 1.0836 estimate D2E/DX2 ! ! R33 R(23,24) 1.0837 estimate D2E/DX2 ! ! A1 A(2,1,5) 97.2679 estimate D2E/DX2 ! ! A2 A(1,2,3) 103.3849 estimate D2E/DX2 ! ! A3 A(1,2,29) 88.7314 estimate D2E/DX2 ! ! A4 A(1,2,30) 88.3819 estimate D2E/DX2 ! ! A5 A(3,2,29) 120.5454 estimate D2E/DX2 ! ! A6 A(3,2,30) 121.3778 estimate D2E/DX2 ! ! A7 A(29,2,30) 116.8736 estimate D2E/DX2 ! ! A8 A(2,3,4) 99.2819 estimate D2E/DX2 ! ! A9 A(2,3,17) 117.2408 estimate D2E/DX2 ! ! A10 A(2,3,18) 122.9505 estimate D2E/DX2 ! ! A11 A(4,3,17) 89.1805 estimate D2E/DX2 ! ! A12 A(4,3,18) 101.0107 estimate D2E/DX2 ! ! A13 A(17,3,18) 115.7808 estimate D2E/DX2 ! ! A14 A(3,4,5) 97.5469 estimate D2E/DX2 ! ! A15 A(3,4,6) 121.7263 estimate D2E/DX2 ! ! A16 A(5,4,6) 140.3864 estimate D2E/DX2 ! ! A17 A(1,5,4) 141.1495 estimate D2E/DX2 ! ! A18 A(4,6,7) 120.7774 estimate D2E/DX2 ! ! A19 A(4,6,11) 120.0621 estimate D2E/DX2 ! ! A20 A(7,6,11) 119.1599 estimate D2E/DX2 ! ! A21 A(6,7,8) 120.2971 estimate D2E/DX2 ! ! A22 A(6,7,16) 119.7539 estimate D2E/DX2 ! ! A23 A(8,7,16) 119.949 estimate D2E/DX2 ! ! A24 A(7,8,9) 120.3018 estimate D2E/DX2 ! ! A25 A(7,8,15) 119.5765 estimate D2E/DX2 ! ! A26 A(9,8,15) 120.1217 estimate D2E/DX2 ! ! A27 A(8,9,10) 119.7169 estimate D2E/DX2 ! ! A28 A(8,9,14) 120.178 estimate D2E/DX2 ! ! A29 A(10,9,14) 120.1046 estimate D2E/DX2 ! ! A30 A(9,10,11) 120.3979 estimate D2E/DX2 ! ! A31 A(9,10,13) 120.0993 estimate D2E/DX2 ! ! A32 A(11,10,13) 119.5025 estimate D2E/DX2 ! ! A33 A(6,11,10) 120.121 estimate D2E/DX2 ! ! A34 A(6,11,12) 119.4177 estimate D2E/DX2 ! ! A35 A(10,11,12) 120.4606 estimate D2E/DX2 ! ! A36 A(7,16,17) 124.9956 estimate D2E/DX2 ! ! A37 A(3,17,16) 119.1248 estimate D2E/DX2 ! ! A38 A(3,18,19) 119.8466 estimate D2E/DX2 ! ! A39 A(3,18,23) 121.9056 estimate D2E/DX2 ! ! A40 A(19,18,23) 118.2234 estimate D2E/DX2 ! ! A41 A(18,19,20) 121.0322 estimate D2E/DX2 ! ! A42 A(18,19,28) 119.4 estimate D2E/DX2 ! ! A43 A(20,19,28) 119.5628 estimate D2E/DX2 ! ! A44 A(19,20,21) 120.1559 estimate D2E/DX2 ! ! A45 A(19,20,27) 119.7461 estimate D2E/DX2 ! ! A46 A(21,20,27) 120.0979 estimate D2E/DX2 ! ! A47 A(20,21,22) 119.4074 estimate D2E/DX2 ! ! A48 A(20,21,26) 120.3188 estimate D2E/DX2 ! ! A49 A(22,21,26) 120.2731 estimate D2E/DX2 ! ! A50 A(21,22,23) 120.3844 estimate D2E/DX2 ! ! A51 A(21,22,25) 119.9652 estimate D2E/DX2 ! ! A52 A(23,22,25) 119.6485 estimate D2E/DX2 ! ! A53 A(18,23,22) 120.7952 estimate D2E/DX2 ! ! A54 A(18,23,24) 119.6241 estimate D2E/DX2 ! ! A55 A(22,23,24) 119.5807 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -11.172 estimate D2E/DX2 ! ! D2 D(5,1,2,29) 109.9773 estimate D2E/DX2 ! ! D3 D(5,1,2,30) -133.0902 estimate D2E/DX2 ! ! D4 D(2,1,5,4) 3.5458 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 9.8287 estimate D2E/DX2 ! ! D6 D(1,2,3,17) 103.7186 estimate D2E/DX2 ! ! D7 D(1,2,3,18) -99.8386 estimate D2E/DX2 ! ! D8 D(29,2,3,4) -86.717 estimate D2E/DX2 ! ! D9 D(29,2,3,17) 7.1729 estimate D2E/DX2 ! ! D10 D(29,2,3,18) 163.6157 estimate D2E/DX2 ! ! D11 D(30,2,3,4) 106.2088 estimate D2E/DX2 ! ! D12 D(30,2,3,17) -159.9013 estimate D2E/DX2 ! ! D13 D(30,2,3,18) -3.4585 estimate D2E/DX2 ! ! D14 D(2,3,4,5) -10.3769 estimate D2E/DX2 ! ! D15 D(2,3,4,6) 175.0456 estimate D2E/DX2 ! ! D16 D(17,3,4,5) -127.8617 estimate D2E/DX2 ! ! D17 D(17,3,4,6) 57.5608 estimate D2E/DX2 ! ! D18 D(18,3,4,5) 116.0122 estimate D2E/DX2 ! ! D19 D(18,3,4,6) -58.5653 estimate D2E/DX2 ! ! D20 D(2,3,17,16) -139.9747 estimate D2E/DX2 ! ! D21 D(4,3,17,16) -39.9504 estimate D2E/DX2 ! ! D22 D(18,3,17,16) 61.8918 estimate D2E/DX2 ! ! D23 D(2,3,18,19) -136.664 estimate D2E/DX2 ! ! D24 D(2,3,18,23) 41.5104 estimate D2E/DX2 ! ! D25 D(4,3,18,19) 114.556 estimate D2E/DX2 ! ! D26 D(4,3,18,23) -67.2695 estimate D2E/DX2 ! ! D27 D(17,3,18,19) 20.094 estimate D2E/DX2 ! ! D28 D(17,3,18,23) -161.7316 estimate D2E/DX2 ! ! D29 D(3,4,5,1) 2.2271 estimate D2E/DX2 ! ! D30 D(6,4,5,1) 174.985 estimate D2E/DX2 ! ! D31 D(3,4,6,7) -32.961 estimate D2E/DX2 ! ! D32 D(3,4,6,11) 146.7439 estimate D2E/DX2 ! ! D33 D(5,4,6,7) 155.4879 estimate D2E/DX2 ! ! D34 D(5,4,6,11) -24.8072 estimate D2E/DX2 ! ! D35 D(4,6,7,8) -179.5642 estimate D2E/DX2 ! ! D36 D(4,6,7,16) 0.4606 estimate D2E/DX2 ! ! D37 D(11,6,7,8) 0.7282 estimate D2E/DX2 ! ! D38 D(11,6,7,16) -179.247 estimate D2E/DX2 ! ! D39 D(4,6,11,10) 179.3957 estimate D2E/DX2 ! ! D40 D(4,6,11,12) -0.2941 estimate D2E/DX2 ! ! D41 D(7,6,11,10) -0.8946 estimate D2E/DX2 ! ! D42 D(7,6,11,12) 179.4156 estimate D2E/DX2 ! ! D43 D(6,7,8,9) -0.2069 estimate D2E/DX2 ! ! D44 D(6,7,8,15) 179.8879 estimate D2E/DX2 ! ! D45 D(16,7,8,9) 179.7682 estimate D2E/DX2 ! ! D46 D(16,7,8,15) -0.1369 estimate D2E/DX2 ! ! D47 D(6,7,16,17) 12.8813 estimate D2E/DX2 ! ! D48 D(8,7,16,17) -167.0939 estimate D2E/DX2 ! ! D49 D(7,8,9,10) -0.1574 estimate D2E/DX2 ! ! D50 D(7,8,9,14) -179.9271 estimate D2E/DX2 ! ! D51 D(15,8,9,10) 179.7473 estimate D2E/DX2 ! ! D52 D(15,8,9,14) -0.0224 estimate D2E/DX2 ! ! D53 D(8,9,10,11) -0.0113 estimate D2E/DX2 ! ! D54 D(8,9,10,13) -179.7984 estimate D2E/DX2 ! ! D55 D(14,9,10,11) 179.7586 estimate D2E/DX2 ! ! D56 D(14,9,10,13) -0.0286 estimate D2E/DX2 ! ! D57 D(9,10,11,6) 0.5413 estimate D2E/DX2 ! ! D58 D(9,10,11,12) -179.7721 estimate D2E/DX2 ! ! D59 D(13,10,11,6) -179.6703 estimate D2E/DX2 ! ! D60 D(13,10,11,12) 0.0163 estimate D2E/DX2 ! ! D61 D(7,16,17,3) 25.8589 estimate D2E/DX2 ! ! D62 D(3,18,19,20) 177.7977 estimate D2E/DX2 ! ! D63 D(3,18,19,28) -1.3861 estimate D2E/DX2 ! ! D64 D(23,18,19,20) -0.4434 estimate D2E/DX2 ! ! D65 D(23,18,19,28) -179.6272 estimate D2E/DX2 ! ! D66 D(3,18,23,22) -177.7764 estimate D2E/DX2 ! ! D67 D(3,18,23,24) 2.2282 estimate D2E/DX2 ! ! D68 D(19,18,23,22) 0.4266 estimate D2E/DX2 ! ! D69 D(19,18,23,24) -179.5688 estimate D2E/DX2 ! ! D70 D(18,19,20,21) 0.2652 estimate D2E/DX2 ! ! D71 D(18,19,20,27) -179.5991 estimate D2E/DX2 ! ! D72 D(28,19,20,21) 179.4477 estimate D2E/DX2 ! ! D73 D(28,19,20,27) -0.4166 estimate D2E/DX2 ! ! D74 D(19,20,21,22) -0.0587 estimate D2E/DX2 ! ! D75 D(19,20,21,26) 179.6361 estimate D2E/DX2 ! ! D76 D(27,20,21,22) 179.8052 estimate D2E/DX2 ! ! D77 D(27,20,21,26) -0.5001 estimate D2E/DX2 ! ! D78 D(20,21,22,23) 0.0432 estimate D2E/DX2 ! ! D79 D(20,21,22,25) 179.5493 estimate D2E/DX2 ! ! D80 D(26,21,22,23) -179.6517 estimate D2E/DX2 ! ! D81 D(26,21,22,25) -0.1457 estimate D2E/DX2 ! ! D82 D(21,22,23,18) -0.2328 estimate D2E/DX2 ! ! D83 D(21,22,23,24) 179.7626 estimate D2E/DX2 ! ! D84 D(25,22,23,18) -179.7405 estimate D2E/DX2 ! ! D85 D(25,22,23,24) 0.255 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 180 maximum allowed number of steps= 180. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.261325 3 6 0 1.332092 0.000000 2.578303 4 6 0 2.216644 0.390083 0.474308 5 7 0 1.199708 0.236939 -0.155959 6 6 0 3.630114 0.588523 0.270984 7 6 0 4.412083 1.216382 1.245664 8 6 0 5.770723 1.410438 1.035613 9 6 0 6.366924 0.978508 -0.143723 10 6 0 5.595701 0.345540 -1.115807 11 6 0 4.239656 0.144283 -0.913687 12 1 0 3.640293 -0.350606 -1.666596 13 1 0 6.054448 0.003614 -2.035514 14 1 0 7.427019 1.129841 -0.304962 15 1 0 6.364864 1.899592 1.797469 16 1 0 3.954895 1.551310 2.166810 17 1 0 1.762351 0.937297 2.915885 18 6 0 2.066874 -1.224963 2.971517 19 6 0 2.961324 -1.185358 4.045691 20 6 0 3.629583 -2.330251 4.464445 21 6 0 3.419751 -3.539689 3.811463 22 6 0 2.535033 -3.592381 2.737719 23 6 0 1.867841 -2.448150 2.320542 24 1 0 1.185019 -2.503197 1.480845 25 1 0 2.370245 -4.528607 2.217671 26 1 0 3.943431 -4.432040 4.131762 27 1 0 4.313244 -2.277152 5.303371 28 1 0 3.125382 -0.248896 4.567686 29 1 0 -0.558615 0.924229 2.237410 30 1 0 -0.570957 -0.916632 2.230818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.261325 0.000000 3 C 2.902089 1.369286 0.000000 4 C 2.300140 2.873865 2.315468 0.000000 5 N 1.232787 2.709003 2.747700 1.206170 0.000000 6 C 3.687481 4.181572 3.309227 1.441741 2.492541 7 C 4.743178 4.688030 3.569574 2.469355 3.639122 8 C 6.030180 6.065719 4.906187 3.740009 4.867352 9 C 6.443280 6.876005 5.806585 4.237102 5.220171 10 C 5.716319 6.544944 5.651921 3.734767 4.500873 11 C 4.339392 5.298698 4.546289 2.465670 3.134329 12 H 4.018980 5.366863 4.844573 2.675606 2.929793 13 H 6.387462 7.424229 6.602118 4.601881 5.211110 14 H 7.518654 7.938701 6.836512 5.320011 6.292764 15 H 6.881194 6.658461 5.435710 4.608373 5.767072 16 H 4.768944 4.249317 3.074896 2.689708 3.835868 17 H 3.533666 2.100680 1.085177 2.543054 3.200514 18 C 3.821311 2.505370 1.481572 2.977727 3.559528 19 C 5.151905 3.654925 2.492528 3.973832 4.772848 20 C 6.207674 4.843313 3.777044 5.031680 5.817464 21 C 6.225058 5.160138 4.290501 5.294070 5.910325 22 C 5.179450 4.422504 3.791791 4.591777 4.981983 23 C 3.855799 3.079899 2.519306 3.403793 3.713376 24 H 3.140568 2.877397 2.737159 3.232404 3.191816 25 H 5.571751 5.111580 4.660053 5.220768 5.451119 26 H 7.229459 6.220303 5.373575 6.293777 6.907382 27 H 7.205223 5.748351 4.636667 5.901671 6.768976 28 H 5.540191 3.892206 2.689885 4.241443 5.124166 29 H 2.484402 1.080196 2.131943 3.331051 3.048325 30 H 2.478458 1.080341 2.140691 3.544510 3.187897 6 7 8 9 10 6 C 0.000000 7 C 1.398458 0.000000 8 C 2.417108 1.388410 0.000000 9 C 2.795389 2.410059 1.390270 0.000000 10 C 2.417802 2.781343 2.406917 1.392976 0.000000 11 C 1.404398 2.417007 2.783358 2.411233 1.385718 12 H 2.153203 3.395934 3.865480 3.394142 2.147465 13 H 3.396976 3.864492 3.389908 2.151031 1.083154 14 H 3.878302 3.391426 2.149230 1.082913 2.150889 15 H 3.395279 2.141172 1.082913 2.148634 3.390261 16 H 2.150954 1.081531 2.143988 3.388886 3.862863 17 H 3.256637 3.144616 4.452677 5.528561 5.594578 18 C 3.609062 3.799834 4.940805 5.748950 5.623640 19 C 4.224020 3.963989 4.867386 5.816495 5.993718 20 C 5.109243 4.852985 5.507642 6.298899 6.493435 21 C 5.442553 5.494384 6.142977 6.689052 6.641367 22 C 4.976338 5.373429 6.196374 6.624131 6.302743 23 C 4.065424 4.588825 5.636686 6.168981 5.788794 24 H 4.123225 4.929961 6.045118 6.450862 5.857647 25 H 5.617996 6.174042 6.944981 7.202633 6.728517 26 H 6.341122 6.360336 6.860006 7.309385 7.286443 27 H 5.831268 5.355328 5.825489 6.669914 7.051884 28 H 4.406549 3.852073 4.714526 5.849058 6.225586 29 H 4.639502 5.077081 6.460746 7.323649 7.032394 30 H 4.873955 5.509171 6.860078 7.573915 7.128861 11 12 13 14 15 11 C 0.000000 12 H 1.082138 0.000000 13 H 2.138166 2.467734 0.000000 14 H 3.391335 4.287781 2.479345 0.000000 15 H 3.866262 4.948376 4.287523 2.478085 0.000000 16 H 3.398570 4.290835 4.946010 4.282866 2.462856 17 H 4.629420 5.117079 6.618929 6.519156 4.833217 18 C 4.657320 4.975163 6.517707 6.709066 5.441870 19 C 5.291267 5.812748 6.925469 6.650621 5.114245 20 C 5.951454 6.442731 7.319588 7.009993 5.699658 21 C 6.047391 6.342557 7.326920 7.403220 6.505047 22 C 5.495558 5.579310 6.935504 7.449081 6.761171 23 C 4.775610 4.841337 6.520279 7.113350 6.276916 24 H 4.698270 4.535241 6.508473 7.439801 6.805556 25 H 5.927563 5.844335 7.225231 7.997041 7.579926 26 H 6.818140 7.097250 7.884587 7.921769 7.169507 27 H 6.672374 7.262568 7.879907 7.263374 5.826293 28 H 5.607285 6.256337 7.228100 6.644373 4.773295 29 H 5.793197 5.873440 7.927043 8.383095 7.005672 30 H 5.844266 5.765835 7.933753 8.636310 7.498301 16 17 18 19 20 16 H 0.000000 17 H 2.396951 0.000000 18 C 3.452516 2.184306 0.000000 19 C 3.465073 2.686943 1.398377 0.000000 20 C 4.522330 4.069578 2.427458 1.390217 0.000000 21 C 5.376759 4.857205 2.809581 2.409957 1.390379 22 C 5.366517 4.598560 2.424562 2.772412 2.402622 23 C 4.513879 3.439013 1.399846 2.401351 2.777401 24 H 4.958003 3.772221 2.152593 3.386797 3.861045 25 H 6.283239 5.543748 3.402114 3.855949 3.386250 26 H 6.297750 5.921592 3.892683 3.393065 2.150976 27 H 4.962212 4.747613 3.404529 2.145101 1.083517 28 H 3.113364 2.448133 2.149627 1.084599 2.144042 29 H 4.557411 2.418136 3.471474 4.484441 5.752593 30 H 5.155402 3.057890 2.757147 3.980325 4.963058 21 22 23 24 25 21 C 0.000000 22 C 1.392274 0.000000 23 C 2.413033 1.388685 0.000000 24 H 3.391183 2.142100 1.083682 0.000000 25 H 2.149324 1.083570 2.142730 2.459666 0.000000 26 H 1.083108 2.152200 3.394762 4.284464 2.479512 27 H 2.148981 3.387393 3.860894 4.944552 4.285538 28 H 3.389372 3.856964 3.386411 4.286661 4.940518 29 H 6.183172 5.497339 4.155423 3.919171 6.189671 30 H 5.030370 4.130830 2.881204 2.482560 4.658026 26 27 28 29 30 26 H 0.000000 27 H 2.480519 0.000000 28 H 4.284615 2.462939 0.000000 29 H 7.248904 6.586651 4.514227 0.000000 30 H 6.029211 5.928492 4.423770 1.840914 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.371524 3.332158 0.505153 2 6 0 1.804672 2.355948 -0.946291 3 6 0 1.277083 1.104274 -1.119228 4 6 0 -0.753488 1.403539 -0.047494 5 7 0 -0.513020 2.475171 0.451131 6 6 0 -1.763889 0.375147 -0.036708 7 6 0 -1.917283 -0.488786 -1.125641 8 6 0 -2.899564 -1.469862 -1.108433 9 6 0 -3.736736 -1.605049 -0.006744 10 6 0 -3.584779 -0.752950 1.084685 11 6 0 -2.605004 0.226955 1.078146 12 1 0 -2.483664 0.887069 1.926998 13 1 0 -4.231476 -0.854896 1.947594 14 1 0 -4.501445 -2.371719 0.005041 15 1 0 -3.009241 -2.131397 -1.958752 16 1 0 -1.266698 -0.391120 -1.984075 17 1 0 0.742976 0.913847 -2.044472 18 6 0 1.794590 -0.092608 -0.415868 19 6 0 1.964551 -1.291570 -1.115197 20 6 0 2.490821 -2.416861 -0.491126 21 6 0 2.853372 -2.366326 0.850201 22 6 0 2.685521 -1.180098 1.559508 23 6 0 2.160029 -0.056603 0.934957 24 1 0 2.031387 0.858827 1.500471 25 1 0 2.958224 -1.132714 2.607130 26 1 0 3.258154 -3.243137 1.340585 27 1 0 2.619582 -3.333316 -1.054633 28 1 0 1.693352 -1.339104 -2.164266 29 1 0 1.589394 3.144775 -1.652146 30 1 0 2.599031 2.538516 -0.237209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5849356 0.3733452 0.2774847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1082.0822438345 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.19D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 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) = -709.468156037 A.U. after 18 cycles NFock= 18 Conv=0.28D-08 -V/T= 2.0042 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16569 -14.42554 -10.23667 -10.21990 -10.19568 Alpha occ. eigenvalues -- -10.19562 -10.19213 -10.19165 -10.19130 -10.18797 Alpha occ. eigenvalues -- -10.18697 -10.18332 -10.17581 -10.17512 -10.17485 Alpha occ. eigenvalues -- -10.17328 -10.17273 -1.13829 -0.90070 -0.87042 Alpha occ. eigenvalues -- -0.86525 -0.79722 -0.77873 -0.76969 -0.75112 Alpha occ. eigenvalues -- -0.73170 -0.65013 -0.63129 -0.62667 -0.61008 Alpha occ. eigenvalues -- -0.57041 -0.56809 -0.53301 -0.51988 -0.50101 Alpha occ. eigenvalues -- -0.48848 -0.48282 -0.47044 -0.46290 -0.45905 Alpha occ. eigenvalues -- -0.45337 -0.44393 -0.44151 -0.42530 -0.42151 Alpha occ. eigenvalues -- -0.39527 -0.38278 -0.38154 -0.37533 -0.36891 Alpha occ. eigenvalues -- -0.34985 -0.34619 -0.31210 -0.29603 -0.27696 Alpha occ. eigenvalues -- -0.27032 -0.25911 -0.23977 -0.23214 Alpha virt. eigenvalues -- -0.06822 -0.04355 -0.03498 -0.02770 -0.01554 Alpha virt. eigenvalues -- -0.00472 0.00677 0.01054 0.01851 0.02587 Alpha virt. eigenvalues -- 0.03027 0.03111 0.03727 0.04080 0.04435 Alpha virt. eigenvalues -- 0.04863 0.05117 0.05518 0.05748 0.06380 Alpha virt. eigenvalues -- 0.06963 0.07461 0.08198 0.08589 0.08861 Alpha virt. eigenvalues -- 0.09512 0.09724 0.10543 0.10965 0.11536 Alpha virt. eigenvalues -- 0.11634 0.12389 0.12494 0.12639 0.13122 Alpha virt. eigenvalues -- 0.13796 0.13921 0.14782 0.15017 0.15282 Alpha virt. eigenvalues -- 0.15494 0.15857 0.16146 0.16324 0.16987 Alpha virt. eigenvalues -- 0.17272 0.17365 0.18568 0.18647 0.18860 Alpha virt. eigenvalues -- 0.19235 0.19361 0.19777 0.19998 0.20254 Alpha virt. eigenvalues -- 0.20623 0.20843 0.21287 0.21327 0.21628 Alpha virt. eigenvalues -- 0.21732 0.22166 0.22422 0.22765 0.23378 Alpha virt. eigenvalues -- 0.23520 0.23905 0.24146 0.24385 0.24918 Alpha virt. eigenvalues -- 0.25092 0.25286 0.25594 0.26279 0.26810 Alpha virt. eigenvalues -- 0.27138 0.27781 0.27975 0.28360 0.28856 Alpha virt. eigenvalues -- 0.29229 0.29662 0.29974 0.30608 0.30875 Alpha virt. eigenvalues -- 0.31174 0.31775 0.31932 0.32009 0.32576 Alpha virt. eigenvalues -- 0.33592 0.34086 0.34461 0.35684 0.35962 Alpha virt. eigenvalues -- 0.36779 0.37739 0.38736 0.39653 0.40295 Alpha virt. eigenvalues -- 0.41547 0.44118 0.46015 0.47455 0.48798 Alpha virt. eigenvalues -- 0.48898 0.49515 0.49847 0.50722 0.50851 Alpha virt. eigenvalues -- 0.51430 0.51843 0.52070 0.52826 0.53167 Alpha virt. eigenvalues -- 0.53999 0.54537 0.54830 0.55053 0.55457 Alpha virt. eigenvalues -- 0.56011 0.57039 0.57119 0.57445 0.59429 Alpha virt. eigenvalues -- 0.59670 0.60582 0.61151 0.61920 0.62170 Alpha virt. eigenvalues -- 0.62832 0.63188 0.63426 0.63813 0.64267 Alpha virt. eigenvalues -- 0.64880 0.65118 0.65477 0.66186 0.66962 Alpha virt. eigenvalues -- 0.67142 0.67694 0.68014 0.68673 0.68861 Alpha virt. eigenvalues -- 0.69350 0.69874 0.70363 0.70522 0.71171 Alpha virt. eigenvalues -- 0.72216 0.72869 0.73231 0.73682 0.74238 Alpha virt. eigenvalues -- 0.74926 0.75342 0.76288 0.77111 0.77807 Alpha virt. eigenvalues -- 0.77975 0.78151 0.78649 0.78871 0.79717 Alpha virt. eigenvalues -- 0.80181 0.80850 0.81145 0.81453 0.81857 Alpha virt. eigenvalues -- 0.82419 0.82462 0.83457 0.83606 0.84072 Alpha virt. eigenvalues -- 0.85281 0.85572 0.86133 0.86468 0.86967 Alpha virt. eigenvalues -- 0.88343 0.88934 0.90032 0.90244 0.91959 Alpha virt. eigenvalues -- 0.92650 0.93593 0.96251 0.96678 0.97675 Alpha virt. eigenvalues -- 0.98608 1.00361 1.01640 1.02760 1.02910 Alpha virt. eigenvalues -- 1.05526 1.07149 1.08995 1.09161 1.10658 Alpha virt. eigenvalues -- 1.12138 1.12663 1.14366 1.15460 1.15851 Alpha virt. eigenvalues -- 1.17519 1.18224 1.18581 1.19584 1.20438 Alpha virt. eigenvalues -- 1.21221 1.21657 1.22695 1.23258 1.24133 Alpha virt. eigenvalues -- 1.25272 1.25854 1.26227 1.27310 1.28098 Alpha virt. eigenvalues -- 1.30601 1.31335 1.31531 1.32654 1.33123 Alpha virt. eigenvalues -- 1.34003 1.34373 1.35073 1.36018 1.36525 Alpha virt. eigenvalues -- 1.36797 1.37483 1.38343 1.38810 1.41381 Alpha virt. eigenvalues -- 1.42059 1.42928 1.44385 1.45854 1.47762 Alpha virt. eigenvalues -- 1.48535 1.50794 1.51079 1.52521 1.53042 Alpha virt. eigenvalues -- 1.53362 1.54650 1.55518 1.55989 1.58598 Alpha virt. eigenvalues -- 1.59175 1.60428 1.61025 1.62119 1.63473 Alpha virt. eigenvalues -- 1.64510 1.66143 1.67761 1.68033 1.68694 Alpha virt. eigenvalues -- 1.72589 1.73603 1.75311 1.76028 1.77863 Alpha virt. eigenvalues -- 1.78456 1.79747 1.80713 1.83705 1.88210 Alpha virt. eigenvalues -- 1.91122 1.91781 1.93814 1.94818 1.96004 Alpha virt. eigenvalues -- 1.97028 1.98207 1.99869 2.01557 2.07780 Alpha virt. eigenvalues -- 2.10076 2.11581 2.14711 2.17485 2.18590 Alpha virt. eigenvalues -- 2.21018 2.22363 2.24179 2.27324 2.28543 Alpha virt. eigenvalues -- 2.31082 2.32559 2.34322 2.34508 2.36059 Alpha virt. eigenvalues -- 2.38079 2.46129 2.49132 2.55591 2.57580 Alpha virt. eigenvalues -- 2.58377 2.60458 2.62588 2.64456 2.64919 Alpha virt. eigenvalues -- 2.65689 2.66024 2.66985 2.67634 2.69651 Alpha virt. eigenvalues -- 2.72941 2.74147 2.74681 2.76064 2.76442 Alpha virt. eigenvalues -- 2.77831 2.78341 2.79121 2.82448 2.82806 Alpha virt. eigenvalues -- 2.83777 2.84731 2.85433 2.85735 2.87976 Alpha virt. eigenvalues -- 2.89177 2.90023 2.91025 2.92657 2.93938 Alpha virt. eigenvalues -- 2.95588 2.98687 2.99615 3.00708 3.02739 Alpha virt. eigenvalues -- 3.03876 3.06876 3.08870 3.09322 3.10326 Alpha virt. eigenvalues -- 3.11040 3.11612 3.12832 3.13222 3.14709 Alpha virt. eigenvalues -- 3.15939 3.17849 3.18349 3.20388 3.21085 Alpha virt. eigenvalues -- 3.22614 3.24412 3.26066 3.26842 3.27822 Alpha virt. eigenvalues -- 3.28577 3.28838 3.29878 3.30398 3.30759 Alpha virt. eigenvalues -- 3.31468 3.32834 3.33593 3.34295 3.35222 Alpha virt. eigenvalues -- 3.36552 3.38416 3.40484 3.42090 3.42350 Alpha virt. eigenvalues -- 3.43663 3.44598 3.45356 3.47110 3.48014 Alpha virt. eigenvalues -- 3.49751 3.50384 3.52716 3.53130 3.54086 Alpha virt. eigenvalues -- 3.54623 3.55778 3.57074 3.57551 3.58486 Alpha virt. eigenvalues -- 3.58691 3.59324 3.59724 3.60916 3.61673 Alpha virt. eigenvalues -- 3.62390 3.63009 3.64244 3.65735 3.67747 Alpha virt. eigenvalues -- 3.68285 3.69741 3.70119 3.71442 3.74116 Alpha virt. eigenvalues -- 3.74313 3.74830 3.75676 3.76900 3.76989 Alpha virt. eigenvalues -- 3.77427 3.78594 3.80123 3.83093 3.84808 Alpha virt. eigenvalues -- 3.86311 3.86740 3.90017 3.90880 3.91356 Alpha virt. eigenvalues -- 3.91644 3.92875 3.93372 3.94096 3.95095 Alpha virt. eigenvalues -- 3.95247 3.97914 3.99320 4.00547 4.03267 Alpha virt. eigenvalues -- 4.04846 4.09210 4.10774 4.13748 4.15213 Alpha virt. eigenvalues -- 4.15397 4.19940 4.26615 4.28004 4.53088 Alpha virt. eigenvalues -- 4.54043 4.54675 4.57556 4.62854 4.65149 Alpha virt. eigenvalues -- 4.74040 4.79243 4.81021 4.83020 4.85521 Alpha virt. eigenvalues -- 4.90873 4.98893 5.03969 5.07882 5.10573 Alpha virt. eigenvalues -- 5.18738 5.28820 5.30077 5.30902 5.58796 Alpha virt. eigenvalues -- 6.26029 6.83207 6.94657 6.95890 7.04591 Alpha virt. eigenvalues -- 7.27376 23.67375 23.70537 23.88889 23.97802 Alpha virt. eigenvalues -- 23.99751 24.00400 24.01515 24.06718 24.07708 Alpha virt. eigenvalues -- 24.10588 24.11220 24.12581 24.13754 24.19356 Alpha virt. eigenvalues -- 24.22865 35.67242 50.00157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.915172 0.353086 -0.328470 0.067804 0.176697 -0.163253 2 C 0.353086 7.288404 -0.965297 0.216503 -0.320216 -0.556509 3 C -0.328470 -0.965297 9.459738 -0.827407 0.321153 0.364398 4 C 0.067804 0.216503 -0.827407 9.604710 -0.024349 -4.137364 5 N 0.176697 -0.320216 0.321153 -0.024349 6.813767 0.262087 6 C -0.163253 -0.556509 0.364398 -4.137364 0.262087 12.155352 7 C -0.001265 0.133432 0.139190 2.188661 -0.128509 -2.999567 8 C -0.009100 -0.075997 -0.091621 -0.179070 0.037449 0.580494 9 C 0.003659 0.013511 -0.013364 0.095513 -0.010313 -0.805952 10 C -0.018771 0.000242 -0.035978 -0.297176 0.041725 0.898575 11 C 0.091976 0.050303 -0.272333 -0.300535 -0.089553 -1.140984 12 H -0.000609 -0.000112 0.000093 -0.008759 0.005820 -0.096314 13 H -0.000011 0.000000 0.000256 0.001777 -0.000095 0.011931 14 H 0.000001 -0.000017 0.000043 -0.001819 0.000011 0.000363 15 H 0.000004 0.000159 0.000074 -0.000470 -0.000000 0.025221 16 H -0.000899 0.002660 0.013182 -0.009031 0.002678 -0.057942 17 H 0.004085 -0.033106 0.307194 0.029517 -0.003623 -0.042753 18 C -0.102690 -0.174369 -2.255773 0.725211 0.006862 -0.528389 19 C -0.095027 0.082680 -0.008180 -0.261986 0.045391 0.432007 20 C 0.001726 -0.194037 -0.159385 0.126745 0.002051 -0.187593 21 C -0.002499 0.033128 -0.121968 -0.076509 0.003136 0.109909 22 C 0.061139 -0.057440 0.429360 0.086308 0.009447 -0.220288 23 C 0.122047 -0.011607 0.070601 -0.576734 0.017175 0.716234 24 H 0.005497 -0.002656 0.035393 0.001545 -0.007174 -0.003828 25 H -0.000009 -0.000254 -0.004548 0.000858 0.000029 -0.000439 26 H 0.000000 -0.000183 0.002434 -0.000137 0.000002 -0.000055 27 H -0.000001 -0.000416 0.005219 0.000223 -0.000007 0.000130 28 H 0.000005 0.005012 -0.024194 0.007792 -0.000097 -0.010347 29 H -0.017102 0.354380 0.008990 -0.005831 0.005112 0.007045 30 H -0.021161 0.410034 -0.084781 0.009549 0.008006 -0.000919 7 8 9 10 11 12 1 O -0.001265 -0.009100 0.003659 -0.018771 0.091976 -0.000609 2 C 0.133432 -0.075997 0.013511 0.000242 0.050303 -0.000112 3 C 0.139190 -0.091621 -0.013364 -0.035978 -0.272333 0.000093 4 C 2.188661 -0.179070 0.095513 -0.297176 -0.300535 -0.008759 5 N -0.128509 0.037449 -0.010313 0.041725 -0.089553 0.005820 6 C -2.999567 0.580494 -0.805952 0.898575 -1.140984 -0.096314 7 C 10.518684 -1.395211 0.419733 -0.174793 -2.365929 0.013469 8 C -1.395211 7.701358 -0.129148 0.965841 -1.415746 -0.014734 9 C 0.419733 -0.129148 5.385399 -0.093106 0.808378 0.033248 10 C -0.174793 0.965841 -0.093106 7.065097 -2.389802 -0.078087 11 C -2.365929 -1.415746 0.808378 -2.389802 12.313007 0.490848 12 H 0.013469 -0.014734 0.033248 -0.078087 0.490848 0.559414 13 H -0.008355 0.021217 -0.065581 0.415992 -0.038990 -0.006052 14 H 0.021405 -0.066969 0.430087 -0.068489 0.023176 -0.000382 15 H -0.030403 0.400545 -0.070369 0.020501 -0.007156 0.000097 16 H 0.436797 -0.082370 0.025645 -0.009245 0.030070 -0.000443 17 H 0.041949 0.011674 -0.000837 0.003162 -0.008424 -0.000000 18 C 0.181756 0.057813 0.009699 -0.012045 -0.009959 -0.000937 19 C 0.151556 0.026826 -0.003003 0.068982 -0.313158 -0.000249 20 C 0.016684 0.057478 -0.007719 -0.000281 0.014508 -0.000243 21 C -0.036624 0.008185 -0.001093 0.010255 -0.003692 0.000163 22 C -0.066685 -0.040154 0.002581 -0.052956 0.153026 -0.000757 23 C -0.596544 0.020008 -0.008029 -0.018931 0.355685 0.001757 24 H -0.001303 0.000098 0.000010 0.000133 0.004371 -0.000002 25 H 0.000106 -0.000095 0.000025 -0.000013 -0.000002 0.000000 26 H 0.000085 -0.000032 -0.000001 -0.000015 -0.000013 -0.000000 27 H 0.000112 -0.000146 -0.000050 0.000048 -0.000090 -0.000000 28 H 0.002741 -0.000786 0.000270 -0.000222 0.000199 0.000000 29 H -0.006256 -0.000531 -0.000013 -0.000155 0.001306 -0.000000 30 H 0.000098 0.000075 -0.000046 0.000404 0.000192 0.000001 13 14 15 16 17 18 1 O -0.000011 0.000001 0.000004 -0.000899 0.004085 -0.102690 2 C 0.000000 -0.000017 0.000159 0.002660 -0.033106 -0.174369 3 C 0.000256 0.000043 0.000074 0.013182 0.307194 -2.255773 4 C 0.001777 -0.001819 -0.000470 -0.009031 0.029517 0.725211 5 N -0.000095 0.000011 -0.000000 0.002678 -0.003623 0.006862 6 C 0.011931 0.000363 0.025221 -0.057942 -0.042753 -0.528389 7 C -0.008355 0.021405 -0.030403 0.436797 0.041949 0.181756 8 C 0.021217 -0.066969 0.400545 -0.082370 0.011674 0.057813 9 C -0.065581 0.430087 -0.070369 0.025645 -0.000837 0.009699 10 C 0.415992 -0.068489 0.020501 -0.009245 0.003162 -0.012045 11 C -0.038990 0.023176 -0.007156 0.030070 -0.008424 -0.009959 12 H -0.006052 -0.000382 0.000097 -0.000443 -0.000000 -0.000937 13 H 0.582942 -0.005614 -0.000410 0.000094 -0.000000 -0.000020 14 H -0.005614 0.584032 -0.005659 -0.000429 -0.000000 -0.000108 15 H -0.000410 -0.005659 0.584664 -0.006071 0.000007 0.000403 16 H 0.000094 -0.000429 -0.006071 0.576001 0.002242 -0.009778 17 H -0.000000 -0.000000 0.000007 0.002242 0.622377 -0.000270 18 C -0.000020 -0.000108 0.000403 -0.009778 -0.000270 10.918513 19 C 0.000039 -0.000001 -0.000179 0.006525 -0.000540 -2.759861 20 C 0.000007 -0.000000 -0.000287 0.000041 0.014590 1.201567 21 C -0.000019 0.000011 0.000032 -0.000178 -0.001215 -1.171094 22 C -0.000046 0.000006 -0.000088 -0.000548 0.000274 0.169167 23 C -0.000039 0.000042 -0.000060 -0.006098 -0.026536 -1.413260 24 H -0.000000 0.000000 0.000000 -0.000016 -0.000043 -0.135911 25 H -0.000000 0.000000 0.000000 0.000000 0.000031 0.049272 26 H 0.000000 -0.000000 0.000000 0.000000 -0.000005 -0.001642 27 H 0.000000 0.000000 -0.000000 0.000009 -0.000036 0.003317 28 H -0.000000 0.000000 0.000016 0.000034 0.006317 -0.063350 29 H 0.000000 -0.000000 -0.000000 0.000003 -0.009629 0.016379 30 H 0.000000 -0.000000 -0.000000 0.000018 0.008085 0.019636 19 20 21 22 23 24 1 O -0.095027 0.001726 -0.002499 0.061139 0.122047 0.005497 2 C 0.082680 -0.194037 0.033128 -0.057440 -0.011607 -0.002656 3 C -0.008180 -0.159385 -0.121968 0.429360 0.070601 0.035393 4 C -0.261986 0.126745 -0.076509 0.086308 -0.576734 0.001545 5 N 0.045391 0.002051 0.003136 0.009447 0.017175 -0.007174 6 C 0.432007 -0.187593 0.109909 -0.220288 0.716234 -0.003828 7 C 0.151556 0.016684 -0.036624 -0.066685 -0.596544 -0.001303 8 C 0.026826 0.057478 0.008185 -0.040154 0.020008 0.000098 9 C -0.003003 -0.007719 -0.001093 0.002581 -0.008029 0.000010 10 C 0.068982 -0.000281 0.010255 -0.052956 -0.018931 0.000133 11 C -0.313158 0.014508 -0.003692 0.153026 0.355685 0.004371 12 H -0.000249 -0.000243 0.000163 -0.000757 0.001757 -0.000002 13 H 0.000039 0.000007 -0.000019 -0.000046 -0.000039 -0.000000 14 H -0.000001 -0.000000 0.000011 0.000006 0.000042 0.000000 15 H -0.000179 -0.000287 0.000032 -0.000088 -0.000060 0.000000 16 H 0.006525 0.000041 -0.000178 -0.000548 -0.006098 -0.000016 17 H -0.000540 0.014590 -0.001215 0.000274 -0.026536 -0.000043 18 C -2.759861 1.201567 -1.171094 0.169167 -1.413260 -0.135911 19 C 12.978299 -1.614537 1.204025 -2.552261 -1.552180 0.023618 20 C -1.614537 6.510522 -0.223481 1.082410 -0.800150 -0.012098 21 C 1.204025 -0.223481 5.658068 -0.300603 0.669177 0.032304 22 C -2.552261 1.082410 -0.300603 8.128889 -0.886255 -0.037637 23 C -1.552180 -0.800150 0.669177 -0.886255 10.347235 0.440174 24 H 0.023618 -0.012098 0.032304 -0.037637 0.440174 0.555351 25 H -0.010083 0.027217 -0.085821 0.425868 -0.067127 -0.005281 26 H 0.026348 -0.073287 0.426352 -0.072025 0.028132 -0.000425 27 H -0.035691 0.414757 -0.060075 0.025162 -0.017327 0.000100 28 H 0.415468 -0.040156 0.026265 -0.002700 0.009570 -0.000433 29 H -0.001810 0.001399 -0.000035 -0.000409 0.005290 -0.000178 30 H 0.018951 0.002147 0.000671 0.003985 -0.013187 -0.000057 25 26 27 28 29 30 1 O -0.000009 0.000000 -0.000001 0.000005 -0.017102 -0.021161 2 C -0.000254 -0.000183 -0.000416 0.005012 0.354380 0.410034 3 C -0.004548 0.002434 0.005219 -0.024194 0.008990 -0.084781 4 C 0.000858 -0.000137 0.000223 0.007792 -0.005831 0.009549 5 N 0.000029 0.000002 -0.000007 -0.000097 0.005112 0.008006 6 C -0.000439 -0.000055 0.000130 -0.010347 0.007045 -0.000919 7 C 0.000106 0.000085 0.000112 0.002741 -0.006256 0.000098 8 C -0.000095 -0.000032 -0.000146 -0.000786 -0.000531 0.000075 9 C 0.000025 -0.000001 -0.000050 0.000270 -0.000013 -0.000046 10 C -0.000013 -0.000015 0.000048 -0.000222 -0.000155 0.000404 11 C -0.000002 -0.000013 -0.000090 0.000199 0.001306 0.000192 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000001 13 H -0.000000 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 0.000016 -0.000000 -0.000000 16 H 0.000000 0.000000 0.000009 0.000034 0.000003 0.000018 17 H 0.000031 -0.000005 -0.000036 0.006317 -0.009629 0.008085 18 C 0.049272 -0.001642 0.003317 -0.063350 0.016379 0.019636 19 C -0.010083 0.026348 -0.035691 0.415468 -0.001810 0.018951 20 C 0.027217 -0.073287 0.414757 -0.040156 0.001399 0.002147 21 C -0.085821 0.426352 -0.060075 0.026265 -0.000035 0.000671 22 C 0.425868 -0.072025 0.025162 -0.002700 -0.000409 0.003985 23 C -0.067127 0.028132 -0.017327 0.009570 0.005290 -0.013187 24 H -0.005281 -0.000425 0.000100 -0.000433 -0.000178 -0.000057 25 H 0.592574 -0.005665 -0.000442 0.000113 -0.000001 0.000063 26 H -0.005665 0.594415 -0.005661 -0.000453 0.000000 -0.000001 27 H -0.000442 -0.005661 0.595527 -0.006309 -0.000001 0.000001 28 H 0.000113 -0.000453 -0.006309 0.593547 -0.000051 0.000100 29 H -0.000001 0.000000 -0.000001 -0.000051 0.551725 -0.034098 30 H 0.000063 -0.000001 0.000001 0.000100 -0.034098 0.542745 Mulliken charges: 1 1 O -0.042031 2 C -0.551317 3 C 0.035980 4 C -0.455540 5 N -0.174660 6 C 1.388753 7 C -0.455015 8 C -0.387352 9 C -0.019133 10 C -0.240891 11 C 0.019320 12 H 0.102767 13 H 0.090977 14 H 0.090311 15 H 0.089428 16 H 0.087047 17 H 0.075514 18 C 1.279859 19 C -0.271971 20 C -0.160594 21 C -0.096774 22 C -0.286772 23 C -0.809063 24 H 0.108446 25 H 0.083624 26 H 0.081833 27 H 0.081647 28 H 0.081648 29 H 0.124473 30 H 0.129487 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.042031 2 C -0.297358 3 C 0.111494 4 C -0.455540 5 N -0.174660 6 C 1.388753 7 C -0.367968 8 C -0.297924 9 C 0.071179 10 C -0.149914 11 C 0.122087 18 C 1.279859 19 C -0.190324 20 C -0.078947 21 C -0.014941 22 C -0.203148 23 C -0.700617 Electronic spatial extent (au): = 4163.0405 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5541 Y= -2.7610 Z= -0.7224 Tot= 3.2497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.8176 YY= -104.8572 ZZ= -92.1536 XY= 2.8475 XZ= -0.4946 YZ= -0.5429 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7918 YY= -7.2477 ZZ= 5.4558 XY= 2.8475 XZ= -0.4946 YZ= -0.5429 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.4318 YYY= -32.4432 ZZZ= 4.0550 XYY= 4.9130 XXY= -15.4428 XXZ= 24.4181 XZZ= -2.8979 YZZ= 0.7737 YYZ= -15.7183 XYZ= -7.6770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3332.5864 YYYY= -1918.9384 ZZZZ= -651.9785 XXXY= 115.0494 XXXZ= -29.1660 YYYX= -12.8098 YYYZ= -26.0338 ZZZX= 7.2032 ZZZY= 16.3812 XXYY= -765.1325 XXZZ= -623.5978 YYZZ= -400.6815 XXYZ= 1.2072 YYXZ= 5.8518 ZZXY= -3.3736 N-N= 1.082082243834D+03 E-N=-3.813814618089D+03 KE= 7.065237820359D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001334259 0.000280681 -0.005503618 2 6 0.003626263 0.000010367 0.003383926 3 6 -0.004709797 -0.000855689 0.003956626 4 6 0.003475431 0.001483208 -0.006624540 5 7 -0.003461808 -0.000820294 0.006639805 6 6 -0.000694564 -0.000474116 0.000588981 7 6 0.000237509 0.000277550 0.000529797 8 6 0.000093952 -0.000232662 0.000017252 9 6 -0.000053790 -0.000057425 -0.000053154 10 6 0.000198992 0.000159467 -0.000001732 11 6 0.000082079 -0.000187185 -0.000173493 12 1 -0.000192341 -0.000028088 -0.000027707 13 1 0.000080924 -0.000047395 -0.000153530 14 1 0.000181149 0.000046688 -0.000017948 15 1 0.000116454 0.000115648 0.000125332 16 1 -0.000240493 0.000156190 -0.000042077 17 1 0.000241584 0.000206649 -0.000186473 18 6 -0.000681565 0.000099498 -0.000605055 19 6 0.001142750 0.000291676 -0.000534182 20 6 0.000000914 0.000008644 -0.000089313 21 6 0.000050632 0.000011614 -0.000134589 22 6 0.000146683 0.000001197 0.000082540 23 6 -0.000789908 -0.000614500 0.000541817 24 1 0.000278635 0.000370516 -0.000484735 25 1 -0.000113060 -0.000169408 -0.000061054 26 1 0.000046360 -0.000162681 0.000123312 27 1 0.000153058 0.000037836 0.000137369 28 1 -0.000000581 0.000192125 0.000010950 29 1 -0.000277955 0.000086205 -0.001039471 30 1 -0.000271763 -0.000186314 -0.000405038 ------------------------------------------------------------------- Cartesian Forces: Max 0.006639805 RMS 0.001557058 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004106031 RMS 0.000615412 Search for a saddle point. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00671 0.01010 0.01357 0.01610 0.01660 Eigenvalues --- 0.01799 0.01814 0.01973 0.02115 0.02141 Eigenvalues --- 0.02158 0.02169 0.02185 0.02196 0.02199 Eigenvalues --- 0.02202 0.02211 0.02217 0.02217 0.02219 Eigenvalues --- 0.02230 0.02237 0.02728 0.02900 0.03992 Eigenvalues --- 0.04909 0.05097 0.05910 0.06446 0.07923 Eigenvalues --- 0.10017 0.10687 0.12250 0.12344 0.15629 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16910 Eigenvalues --- 0.21579 0.22000 0.22000 0.22000 0.22516 Eigenvalues --- 0.23466 0.23493 0.24822 0.24987 0.33990 Eigenvalues --- 0.34390 0.34555 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35971 0.37883 0.40935 Eigenvalues --- 0.42253 0.42262 0.42448 0.45559 0.46118 Eigenvalues --- 0.46165 0.46495 0.47166 0.47235 0.47436 Eigenvalues --- 0.47870 0.49102 0.84688 0.97915 Eigenvectors required to have negative eigenvalues: D61 D47 D48 D22 D21 1 0.59955 -0.42065 -0.34843 -0.24892 -0.22409 D20 D32 D31 D34 D36 1 -0.20734 0.20613 0.18171 0.13752 0.11939 RFO step: Lambda0=6.711951014D-03 Lambda=-7.02953867D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04466364 RMS(Int)= 0.00071370 Iteration 2 RMS(Cart)= 0.00131746 RMS(Int)= 0.00013356 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00013356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27328 0.00254 0.00000 0.04559 0.04568 4.31896 R2 2.32963 -0.00239 0.00000 -0.00262 -0.00253 2.32710 R3 2.58758 -0.00220 0.00000 -0.00433 -0.00438 2.58319 R4 2.04127 0.00024 0.00000 0.00067 0.00067 2.04194 R5 2.04155 0.00031 0.00000 0.00087 0.00087 2.04241 R6 4.37560 0.00263 0.00000 0.04697 0.04689 4.42249 R7 2.05069 0.00029 0.00000 -0.00008 -0.00020 2.05048 R8 2.79977 -0.00021 0.00000 -0.00061 -0.00061 2.79916 R9 2.27933 -0.00063 0.00000 -0.00057 -0.00054 2.27879 R10 2.72450 -0.00039 0.00000 -0.00069 -0.00056 2.72393 R11 2.64270 0.00060 0.00000 0.00261 0.00267 2.64538 R12 2.65393 0.00031 0.00000 0.00083 0.00080 2.65473 R13 2.62371 0.00027 0.00000 0.00072 0.00069 2.62440 R14 2.04380 0.00020 0.00000 0.00150 0.00150 2.04530 R15 2.62723 0.00022 0.00000 0.00033 0.00035 2.62758 R16 2.04641 0.00020 0.00000 0.00057 0.00057 2.04698 R17 2.63234 0.00013 0.00000 -0.00001 0.00004 2.63239 R18 2.04641 0.00019 0.00000 0.00052 0.00052 2.04693 R19 2.61863 0.00035 0.00000 0.00056 0.00059 2.61922 R20 2.04686 0.00018 0.00000 0.00050 0.00050 2.04737 R21 2.04495 0.00014 0.00000 0.00039 0.00039 2.04533 R22 4.52958 0.00009 0.00000 -0.00689 -0.00701 4.52257 R23 2.64255 0.00034 0.00000 0.00074 0.00075 2.64329 R24 2.64533 0.00027 0.00000 0.00059 0.00059 2.64592 R25 2.62713 0.00016 0.00000 0.00033 0.00033 2.62746 R26 2.04959 0.00017 0.00000 0.00048 0.00048 2.05008 R27 2.62744 0.00025 0.00000 0.00052 0.00052 2.62795 R28 2.04755 0.00020 0.00000 0.00057 0.00057 2.04812 R29 2.63102 0.00018 0.00000 0.00040 0.00039 2.63141 R30 2.04678 0.00019 0.00000 0.00054 0.00054 2.04732 R31 2.62423 0.00022 0.00000 0.00047 0.00047 2.62470 R32 2.04765 0.00019 0.00000 0.00054 0.00054 2.04819 R33 2.04786 0.00018 0.00000 0.00051 0.00051 2.04837 A1 1.69765 -0.00211 0.00000 -0.00798 -0.00789 1.68976 A2 1.80441 0.00033 0.00000 0.00008 -0.00007 1.80434 A3 1.54866 -0.00059 0.00000 -0.00876 -0.00872 1.53994 A4 1.54255 -0.00032 0.00000 -0.00209 -0.00199 1.54056 A5 2.10391 0.00027 0.00000 0.00226 0.00222 2.10614 A6 2.11844 0.00012 0.00000 0.00122 0.00123 2.11967 A7 2.03983 -0.00028 0.00000 -0.00121 -0.00124 2.03859 A8 1.73280 0.00002 0.00000 -0.00103 -0.00089 1.73191 A9 2.04624 0.00005 0.00000 0.00304 0.00295 2.04919 A10 2.14589 0.00016 0.00000 0.00263 0.00257 2.14847 A11 1.55649 -0.00022 0.00000 -0.01514 -0.01531 1.54118 A12 1.76297 -0.00043 0.00000 -0.00805 -0.00810 1.75487 A13 2.02076 0.00004 0.00000 0.00373 0.00359 2.02434 A14 1.70252 -0.00232 0.00000 -0.00836 -0.00835 1.69416 A15 2.12453 -0.00011 0.00000 -0.00078 -0.00116 2.12337 A16 2.45021 0.00244 0.00000 0.00945 0.00982 2.46003 A17 2.46352 0.00411 0.00000 0.01738 0.01728 2.48081 A18 2.10796 -0.00013 0.00000 0.00203 0.00178 2.10974 A19 2.09548 0.00013 0.00000 -0.00184 -0.00160 2.09388 A20 2.07973 0.00000 0.00000 -0.00019 -0.00017 2.07956 A21 2.09958 -0.00013 0.00000 -0.00129 -0.00124 2.09834 A22 2.09010 0.00006 0.00000 0.00565 0.00524 2.09534 A23 2.09351 0.00006 0.00000 -0.00437 -0.00409 2.08942 A24 2.09966 0.00006 0.00000 0.00103 0.00097 2.10063 A25 2.08700 -0.00002 0.00000 -0.00043 -0.00040 2.08660 A26 2.09652 -0.00004 0.00000 -0.00060 -0.00057 2.09595 A27 2.08945 0.00008 0.00000 0.00012 0.00014 2.08959 A28 2.09750 -0.00006 0.00000 -0.00017 -0.00018 2.09732 A29 2.09622 -0.00002 0.00000 0.00004 0.00003 2.09625 A30 2.10134 0.00000 0.00000 -0.00029 -0.00027 2.10107 A31 2.09613 -0.00001 0.00000 0.00011 0.00009 2.09622 A32 2.08571 0.00001 0.00000 0.00018 0.00017 2.08588 A33 2.09651 -0.00002 0.00000 0.00056 0.00050 2.09700 A34 2.08423 -0.00013 0.00000 -0.00116 -0.00114 2.08309 A35 2.10243 0.00015 0.00000 0.00059 0.00061 2.10304 A36 2.18158 0.00030 0.00000 0.00681 0.00587 2.18746 A37 2.07912 0.00016 0.00000 -0.00559 -0.00642 2.07270 A38 2.09172 0.00008 0.00000 0.00045 0.00041 2.09213 A39 2.12765 -0.00010 0.00000 -0.00024 -0.00028 2.12737 A40 2.06339 0.00003 0.00000 0.00023 0.00020 2.06359 A41 2.11241 -0.00007 0.00000 -0.00034 -0.00034 2.11207 A42 2.08392 -0.00005 0.00000 -0.00035 -0.00035 2.08358 A43 2.08676 0.00012 0.00000 0.00068 0.00068 2.08745 A44 2.09712 0.00003 0.00000 0.00012 0.00011 2.09723 A45 2.08996 -0.00004 0.00000 -0.00018 -0.00018 2.08978 A46 2.09610 0.00000 0.00000 0.00007 0.00007 2.09617 A47 2.08405 0.00004 0.00000 0.00016 0.00015 2.08420 A48 2.09996 -0.00004 0.00000 -0.00023 -0.00023 2.09973 A49 2.09916 0.00000 0.00000 0.00006 0.00007 2.09923 A50 2.10110 -0.00002 0.00000 -0.00010 -0.00010 2.10100 A51 2.09379 0.00004 0.00000 0.00025 0.00025 2.09404 A52 2.08826 -0.00003 0.00000 -0.00017 -0.00017 2.08809 A53 2.10827 -0.00002 0.00000 -0.00012 -0.00013 2.10815 A54 2.08783 -0.00026 0.00000 -0.00161 -0.00163 2.08620 A55 2.08708 0.00028 0.00000 0.00173 0.00172 2.08879 D1 -0.19499 0.00008 0.00000 -0.00168 -0.00164 -0.19663 D2 1.91947 0.00024 0.00000 -0.00165 -0.00163 1.91783 D3 -2.32286 0.00000 0.00000 -0.00240 -0.00238 -2.32524 D4 0.06189 -0.00000 0.00000 0.00496 0.00498 0.06687 D5 0.17154 -0.00006 0.00000 -0.00094 -0.00094 0.17060 D6 1.81023 -0.00030 0.00000 -0.01818 -0.01832 1.79191 D7 -1.74251 0.00040 0.00000 0.00889 0.00888 -1.73363 D8 -1.51350 0.00035 0.00000 0.00883 0.00890 -1.50460 D9 0.12519 0.00012 0.00000 -0.00840 -0.00849 0.11670 D10 2.85563 0.00082 0.00000 0.01866 0.01872 2.87435 D11 1.85369 -0.00021 0.00000 -0.00305 -0.00302 1.85067 D12 -2.79080 -0.00044 0.00000 -0.02028 -0.02040 -2.81121 D13 -0.06036 0.00026 0.00000 0.00679 0.00680 -0.05356 D14 -0.18111 0.00012 0.00000 0.00195 0.00189 -0.17923 D15 3.05512 -0.00005 0.00000 -0.00118 -0.00123 3.05389 D16 -2.23161 0.00010 0.00000 0.00161 0.00158 -2.23003 D17 1.00463 -0.00007 0.00000 -0.00152 -0.00154 1.00309 D18 2.02480 0.00015 0.00000 0.00161 0.00156 2.02635 D19 -1.02216 -0.00003 0.00000 -0.00151 -0.00156 -1.02372 D20 -2.44302 0.00024 0.00000 -0.02837 -0.02799 -2.47101 D21 -0.69727 0.00015 0.00000 -0.03717 -0.03677 -0.73403 D22 1.08022 -0.00043 0.00000 -0.05325 -0.05303 1.02719 D23 -2.38524 -0.00103 0.00000 -0.07315 -0.07317 -2.45840 D24 0.72449 -0.00075 0.00000 -0.05661 -0.05663 0.66786 D25 1.99938 -0.00080 0.00000 -0.06693 -0.06705 1.93233 D26 -1.17407 -0.00052 0.00000 -0.05039 -0.05051 -1.22459 D27 0.35071 -0.00034 0.00000 -0.04659 -0.04645 0.30425 D28 -2.82275 -0.00005 0.00000 -0.03005 -0.02992 -2.85266 D29 0.03887 -0.00016 0.00000 -0.00603 -0.00603 0.03284 D30 3.05406 -0.00031 0.00000 -0.00335 -0.00343 3.05064 D31 -0.57528 0.00003 0.00000 0.03193 0.03193 -0.54334 D32 2.56117 0.00002 0.00000 0.03331 0.03324 2.59441 D33 2.71377 0.00024 0.00000 0.02890 0.02894 2.74272 D34 -0.43297 0.00023 0.00000 0.03028 0.03025 -0.40272 D35 -3.13399 -0.00001 0.00000 0.00379 0.00369 -3.13030 D36 0.00804 0.00006 0.00000 0.01693 0.01686 0.02489 D37 0.01271 0.00000 0.00000 0.00243 0.00240 0.01511 D38 -3.12845 0.00006 0.00000 0.01558 0.01556 -3.11289 D39 3.13105 -0.00004 0.00000 -0.00655 -0.00646 3.12459 D40 -0.00513 0.00002 0.00000 -0.00163 -0.00157 -0.00670 D41 -0.01561 -0.00005 0.00000 -0.00519 -0.00517 -0.02078 D42 3.13139 0.00001 0.00000 -0.00027 -0.00028 3.13112 D43 -0.00361 0.00004 0.00000 0.00181 0.00183 -0.00178 D44 3.13964 0.00001 0.00000 0.00255 0.00254 -3.14100 D45 3.13755 -0.00002 0.00000 -0.01136 -0.01128 3.12627 D46 -0.00239 -0.00006 0.00000 -0.01062 -0.01057 -0.01296 D47 0.22482 0.00020 0.00000 -0.06300 -0.06322 0.16161 D48 -2.91634 0.00026 0.00000 -0.04990 -0.05012 -2.96646 D49 -0.00275 -0.00003 0.00000 -0.00334 -0.00333 -0.00608 D50 -3.14032 -0.00003 0.00000 -0.00127 -0.00128 3.14158 D51 3.13718 0.00000 0.00000 -0.00408 -0.00405 3.13313 D52 -0.00039 -0.00000 0.00000 -0.00201 -0.00200 -0.00239 D53 -0.00020 -0.00002 0.00000 0.00057 0.00055 0.00036 D54 -3.13807 0.00000 0.00000 0.00127 0.00127 -3.13680 D55 3.13738 -0.00002 0.00000 -0.00149 -0.00150 3.13588 D56 -0.00050 0.00000 0.00000 -0.00079 -0.00078 -0.00128 D57 0.00945 0.00006 0.00000 0.00371 0.00372 0.01316 D58 -3.13762 -0.00000 0.00000 -0.00127 -0.00124 -3.13885 D59 -3.13584 0.00004 0.00000 0.00301 0.00300 -3.13283 D60 0.00028 -0.00002 0.00000 -0.00197 -0.00195 -0.00167 D61 0.45132 -0.00009 0.00000 0.10112 0.10115 0.55247 D62 3.10316 0.00013 0.00000 0.00772 0.00772 3.11088 D63 -0.02419 0.00013 0.00000 0.00801 0.00801 -0.01618 D64 -0.00774 -0.00014 0.00000 -0.00820 -0.00821 -0.01594 D65 -3.13509 -0.00014 0.00000 -0.00792 -0.00792 3.14018 D66 -3.10278 -0.00012 0.00000 -0.00702 -0.00701 -3.10980 D67 0.03889 0.00011 0.00000 0.00267 0.00266 0.04155 D68 0.00745 0.00017 0.00000 0.00927 0.00927 0.01671 D69 -3.13407 0.00039 0.00000 0.01895 0.01894 -3.11513 D70 0.00463 0.00002 0.00000 0.00183 0.00184 0.00646 D71 -3.13460 0.00002 0.00000 0.00154 0.00154 -3.13305 D72 3.13195 0.00002 0.00000 0.00154 0.00154 3.13349 D73 -0.00727 0.00002 0.00000 0.00125 0.00125 -0.00602 D74 -0.00102 0.00007 0.00000 0.00365 0.00365 0.00262 D75 3.13524 0.00004 0.00000 0.00145 0.00145 3.13669 D76 3.13819 0.00007 0.00000 0.00394 0.00394 -3.14105 D77 -0.00873 0.00004 0.00000 0.00174 0.00174 -0.00699 D78 0.00075 -0.00005 0.00000 -0.00258 -0.00258 -0.00183 D79 3.13373 -0.00009 0.00000 -0.00467 -0.00468 3.12905 D80 -3.13551 -0.00001 0.00000 -0.00038 -0.00038 -3.13590 D81 -0.00254 -0.00005 0.00000 -0.00248 -0.00248 -0.00502 D82 -0.00406 -0.00007 0.00000 -0.00399 -0.00399 -0.00805 D83 3.13745 -0.00030 0.00000 -0.01367 -0.01368 3.12377 D84 -3.13706 -0.00003 0.00000 -0.00190 -0.00190 -3.13896 D85 0.00445 -0.00026 0.00000 -0.01158 -0.01159 -0.00714 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.167795 0.001800 NO RMS Displacement 0.045041 0.001200 NO Predicted change in Energy=-2.500796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.005542 -0.017431 -0.033306 2 6 0 -0.017897 -0.008357 2.252051 3 6 0 1.308643 -0.004583 2.582011 4 6 0 2.221738 0.380834 0.461960 5 7 0 1.205716 0.223134 -0.168107 6 6 0 3.636454 0.582108 0.272691 7 6 0 4.416063 1.183433 1.267809 8 6 0 5.775498 1.382922 1.065731 9 6 0 6.374723 0.985877 -0.124503 10 6 0 5.606845 0.378353 -1.115322 11 6 0 4.250637 0.168421 -0.921115 12 1 0 3.652776 -0.305734 -1.688714 13 1 0 6.068289 0.062532 -2.043291 14 1 0 7.435286 1.142964 -0.278873 15 1 0 6.368539 1.848763 1.843323 16 1 0 3.963099 1.483532 2.203861 17 1 0 1.740650 0.937315 2.903842 18 6 0 2.047302 -1.226134 2.977363 19 6 0 2.996013 -1.165118 4.003416 20 6 0 3.676850 -2.304228 4.418239 21 6 0 3.427012 -3.528636 3.808057 22 6 0 2.492834 -3.601467 2.778003 23 6 0 1.813912 -2.462812 2.363679 24 1 0 1.101240 -2.529263 1.549656 25 1 0 2.299474 -4.548800 2.288190 26 1 0 3.959478 -4.416836 4.126368 27 1 0 4.402037 -2.234722 5.220698 28 1 0 3.192511 -0.216067 4.490857 29 1 0 -0.577912 0.914760 2.209300 30 1 0 -0.587681 -0.926102 2.217178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.285495 0.000000 3 C 2.922007 1.366967 0.000000 4 C 2.305520 2.893417 2.340279 0.000000 5 N 1.231446 2.721761 2.761449 1.205883 0.000000 6 C 3.692777 4.197713 3.331046 1.441442 2.496328 7 C 4.752648 4.695647 3.576949 2.471563 3.645594 8 C 6.038316 6.075068 4.917018 3.741381 4.873436 9 C 6.448365 6.892177 5.828498 4.237606 5.225162 10 C 5.718566 6.567075 5.682557 3.734538 4.504581 11 C 4.340918 5.321712 4.577898 2.464639 3.137126 12 H 4.015695 5.393691 4.881060 2.672947 2.929173 13 H 6.387748 7.449608 6.637180 4.601473 5.214089 14 H 7.523823 7.954939 6.858373 5.320786 6.298087 15 H 6.891454 6.663522 5.439034 4.610742 5.774363 16 H 4.787489 4.251633 3.066532 2.698610 3.849415 17 H 3.542454 2.100385 1.085070 2.550276 3.198919 18 C 3.833259 2.504817 1.481252 2.989988 3.564075 19 C 5.153177 3.672742 2.492880 3.940988 4.747001 20 C 6.206786 4.859481 3.777367 4.997905 5.790392 21 C 6.228249 5.165358 4.290643 5.285168 5.900832 22 C 5.189932 4.414843 3.791872 4.614788 4.996380 23 C 3.872419 3.064692 2.519098 3.445167 3.740876 24 H 3.164747 2.846190 2.735468 3.302614 3.246123 25 H 5.584333 5.097759 4.660256 5.257609 5.477323 26 H 7.231270 6.226337 5.374006 6.282139 6.896017 27 H 7.200701 5.771082 4.637378 5.851532 6.730286 28 H 5.537534 3.919454 2.690237 4.186968 5.083916 29 H 2.497735 1.080550 2.131478 3.343100 3.051514 30 H 2.498455 1.080799 2.139707 3.561138 3.197906 6 7 8 9 10 6 C 0.000000 7 C 1.399872 0.000000 8 C 2.417794 1.388775 0.000000 9 C 2.796232 2.411205 1.390457 0.000000 10 C 2.418788 2.783062 2.407196 1.392999 0.000000 11 C 1.404824 2.418471 2.783481 2.411341 1.386033 12 H 2.153053 3.397242 3.865808 3.394703 2.148287 13 H 3.398169 3.866479 3.390453 2.151329 1.083421 14 H 3.879421 3.392576 2.149519 1.083190 2.151157 15 H 3.396408 2.141505 1.083215 2.148708 3.390555 16 H 2.156079 1.082325 2.142488 3.388933 3.865268 17 H 3.262392 3.145634 4.456144 5.536051 5.604782 18 C 3.620828 3.786768 4.935682 5.765513 5.656394 19 C 4.169085 3.875020 4.779963 5.751711 5.949809 20 C 5.051547 4.757670 5.407283 6.224132 6.445263 21 C 5.425946 5.443774 6.095830 6.673444 6.652510 22 C 5.008668 5.373524 6.209018 6.673630 6.379186 23 C 4.118911 4.611640 5.671729 6.235825 5.878946 24 H 4.211719 4.985138 6.114578 6.555047 5.988056 25 H 5.672387 6.195129 6.983014 7.284326 6.841011 26 H 6.320175 6.304193 6.804604 7.286469 7.292665 27 H 5.744860 5.225831 5.677808 6.544839 6.958798 28 H 4.315912 3.720714 4.578218 5.733471 6.132828 29 H 4.649946 5.089045 6.472461 7.334223 7.042164 30 H 4.888665 5.512612 6.866402 7.590402 7.153972 11 12 13 14 15 11 C 0.000000 12 H 1.082344 0.000000 13 H 2.138773 2.469017 0.000000 14 H 3.391784 4.288794 2.479756 0.000000 15 H 3.866674 4.948990 4.287953 2.477865 0.000000 16 H 3.402597 4.295335 4.948673 4.282060 2.459578 17 H 4.639130 5.127667 6.630824 6.526932 4.834542 18 C 4.690160 5.019657 6.560180 6.726520 5.423479 19 C 5.253895 5.793982 6.892654 6.585771 5.012326 20 C 5.912015 6.425685 7.285047 6.933385 5.578774 21 C 6.059014 6.375936 7.356025 7.388714 6.436550 22 C 5.566453 5.670880 7.032329 7.502130 6.752757 23 C 4.863218 4.945331 6.625593 7.182239 6.293256 24 H 4.827101 4.684171 6.655692 7.546450 6.855493 25 H 6.029830 5.970830 7.364108 8.084712 7.594999 26 H 6.825426 7.128142 7.910532 7.899289 7.090388 27 H 6.596960 7.212652 7.798673 7.131244 5.652313 28 H 5.527830 6.197336 7.144425 6.526747 4.621700 29 H 5.802707 5.880718 7.936171 8.393714 7.018510 30 H 5.869939 5.798476 7.964354 8.653283 7.498576 16 17 18 19 20 16 H 0.000000 17 H 2.393241 0.000000 18 C 3.407473 2.186310 0.000000 19 C 3.344996 2.684254 1.398771 0.000000 20 C 4.396877 4.068152 2.427722 1.390391 0.000000 21 C 5.289864 4.858614 2.809834 2.410424 1.390653 22 C 5.324334 4.602408 2.424964 2.773198 2.403143 23 C 4.496462 3.443545 1.400161 2.402106 2.777931 24 H 4.971996 3.776219 2.152099 3.387034 3.861758 25 H 6.258098 5.548763 3.402743 3.857004 3.387090 26 H 6.205674 5.923234 3.893226 3.393679 2.151321 27 H 4.808262 4.744746 3.405081 2.145398 1.083821 28 H 2.951744 2.440657 2.149977 1.084853 2.144824 29 H 4.576496 2.420460 3.473485 4.507515 5.774452 30 H 5.149380 3.060222 2.758811 4.011315 4.993008 21 22 23 24 25 21 C 0.000000 22 C 1.392482 0.000000 23 C 2.413359 1.388933 0.000000 24 H 3.392394 2.143593 1.083952 0.000000 25 H 2.149901 1.083857 2.143086 2.461651 0.000000 26 H 1.083394 2.152664 3.395399 4.286246 2.480308 27 H 2.149520 3.388186 3.861731 4.945560 4.286645 28 H 3.390327 3.858024 3.387224 4.286602 4.941845 29 H 6.191866 5.490829 4.141575 3.887927 6.175440 30 H 5.042008 4.118456 2.854924 2.422430 4.632996 26 27 28 29 30 26 H 0.000000 27 H 2.480934 0.000000 28 H 4.285738 2.463856 0.000000 29 H 7.258717 6.617224 4.549766 0.000000 30 H 6.042093 5.969163 4.468067 1.840904 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.398691 3.336942 0.502693 2 6 0 1.838246 2.340192 -0.966205 3 6 0 1.304120 1.093382 -1.135832 4 6 0 -0.742524 1.410290 -0.046004 5 7 0 -0.485334 2.481649 0.444095 6 6 0 -1.758710 0.388068 -0.032440 7 6 0 -1.897578 -0.501209 -1.104608 8 6 0 -2.890029 -1.472437 -1.083326 9 6 0 -3.752666 -1.571987 0.002637 10 6 0 -3.614257 -0.696441 1.077210 11 6 0 -2.622838 0.272120 1.069090 12 1 0 -2.512044 0.951714 1.904162 13 1 0 -4.280200 -0.771388 1.928505 14 1 0 -4.525665 -2.330667 0.016024 15 1 0 -2.987344 -2.155275 -1.918561 16 1 0 -1.222719 -0.442173 -1.948710 17 1 0 0.751336 0.907012 -2.050749 18 6 0 1.806726 -0.105385 -0.425586 19 6 0 1.887789 -1.329892 -1.096832 20 6 0 2.389822 -2.461724 -0.464292 21 6 0 2.814649 -2.392625 0.858078 22 6 0 2.729432 -1.182354 1.541443 23 6 0 2.226893 -0.052486 0.908998 24 1 0 2.150153 0.879744 1.456729 25 1 0 3.047063 -1.120944 2.575892 26 1 0 3.201992 -3.274183 1.354628 27 1 0 2.450683 -3.398160 -1.006558 28 1 0 1.565987 -1.392274 -2.130979 29 1 0 1.619799 3.133419 -1.666675 30 1 0 2.634321 2.521021 -0.257902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5843699 0.3742092 0.2767592 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1081.4841055533 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.19D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999976 0.003989 -0.001463 0.005560 Ang= 0.80 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) = -709.468822541 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0042 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 8 0.002168360 0.000548671 -0.006796888 2 6 0.003811664 0.000344628 0.004663784 3 6 -0.006254440 -0.001923470 0.004863544 4 6 0.002041579 0.001353446 -0.009826212 5 7 -0.001798804 -0.000914225 0.009708908 6 6 -0.000490844 -0.000108199 0.001136985 7 6 0.000422505 -0.000465703 0.000558278 8 6 -0.000024174 -0.000210071 -0.000056717 9 6 0.000019050 -0.000043355 -0.000025715 10 6 0.000046618 -0.000039732 0.000085912 11 6 0.000017385 0.000385328 -0.000291039 12 1 -0.000020678 -0.000010376 0.000038101 13 1 -0.000021315 -0.000026139 0.000015579 14 1 -0.000012277 0.000048454 -0.000009687 15 1 -0.000020733 0.000034008 -0.000005555 16 1 -0.000561899 0.000301312 -0.001053879 17 1 0.000352408 0.000110424 -0.000132986 18 6 0.000282645 0.001043485 -0.001344596 19 6 0.000544906 -0.000094999 -0.000312362 20 6 -0.000083402 0.000032149 0.000039317 21 6 0.000117036 0.000050188 0.000017164 22 6 -0.000068706 0.000199589 -0.000138466 23 6 -0.000426576 -0.000575754 0.000447604 24 1 0.000149331 0.000015519 -0.000033646 25 1 -0.000034538 -0.000002030 0.000027807 26 1 -0.000033483 0.000003118 0.000040445 27 1 0.000040561 -0.000009809 -0.000034390 28 1 -0.000064875 -0.000037354 0.000060459 29 1 -0.000005207 -0.000081339 -0.001093562 30 1 -0.000092097 0.000072234 -0.000548188 ------------------------------------------------------------------- Cartesian Forces: Max 0.009826212 RMS 0.002013640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005340720 RMS 0.000812142 Search for a saddle point. Step number 2 out of a maximum of 180 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 --- -0.00162 0.00885 0.01359 0.01602 0.01664 Eigenvalues --- 0.01805 0.01809 0.01975 0.02113 0.02141 Eigenvalues --- 0.02152 0.02168 0.02187 0.02196 0.02199 Eigenvalues --- 0.02202 0.02210 0.02217 0.02217 0.02218 Eigenvalues --- 0.02230 0.02237 0.02708 0.02900 0.03830 Eigenvalues --- 0.04645 0.05071 0.05728 0.06438 0.07924 Eigenvalues --- 0.10009 0.10684 0.12239 0.12333 0.15623 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16898 Eigenvalues --- 0.21577 0.22000 0.22000 0.22000 0.22512 Eigenvalues --- 0.23464 0.23492 0.24028 0.24983 0.33982 Eigenvalues --- 0.34386 0.34549 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35971 0.37876 0.40933 Eigenvalues --- 0.42253 0.42260 0.42448 0.45558 0.46118 Eigenvalues --- 0.46165 0.46494 0.47166 0.47234 0.47436 Eigenvalues --- 0.47871 0.49018 0.84423 0.97791 Eigenvectors required to have negative eigenvalues: D61 R6 D47 R1 D48 1 0.45887 0.29311 -0.27302 0.26262 -0.24246 D23 D24 D22 D25 D26 1 -0.24079 -0.23280 -0.22867 -0.21551 -0.20752 RFO step: Lambda0=2.887397618D-03 Lambda=-9.20472416D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12023936 RMS(Int)= 0.01733570 Iteration 2 RMS(Cart)= 0.04573542 RMS(Int)= 0.00265393 Iteration 3 RMS(Cart)= 0.00113381 RMS(Int)= 0.00255760 Iteration 4 RMS(Cart)= 0.00000749 RMS(Int)= 0.00255760 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00255760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31896 0.00313 0.00000 -0.15038 -0.14872 4.17024 R2 2.32710 -0.00315 0.00000 0.00759 0.00916 2.33625 R3 2.58319 -0.00305 0.00000 0.01424 0.01349 2.59668 R4 2.04194 -0.00002 0.00000 0.00016 0.00016 2.04210 R5 2.04241 0.00000 0.00000 -0.00002 -0.00002 2.04239 R6 4.42249 0.00358 0.00000 -0.16447 -0.16552 4.25696 R7 2.05048 0.00020 0.00000 0.00323 0.00184 2.05233 R8 2.79916 -0.00064 0.00000 0.00440 0.00440 2.80356 R9 2.27879 -0.00388 0.00000 0.00898 0.00919 2.28797 R10 2.72393 -0.00080 0.00000 0.00204 0.00417 2.72810 R11 2.64538 -0.00030 0.00000 -0.00372 -0.00360 2.64178 R12 2.65473 0.00007 0.00000 -0.00070 -0.00123 2.65350 R13 2.62440 -0.00002 0.00000 -0.00019 -0.00090 2.62350 R14 2.04530 -0.00017 0.00000 -0.00167 -0.00246 2.04284 R15 2.62758 0.00001 0.00000 0.00026 0.00080 2.62838 R16 2.04698 -0.00000 0.00000 0.00001 0.00001 2.04699 R17 2.63239 -0.00005 0.00000 0.00087 0.00212 2.63451 R18 2.04693 -0.00000 0.00000 0.00003 0.00003 2.04696 R19 2.61922 -0.00003 0.00000 0.00042 0.00113 2.62036 R20 2.04737 -0.00001 0.00000 0.00010 0.00010 2.04747 R21 2.04533 -0.00001 0.00000 0.00008 0.00008 2.04541 R22 4.52257 0.00020 0.00000 0.03037 0.02825 4.55082 R23 2.64329 0.00015 0.00000 -0.00084 -0.00084 2.64246 R24 2.64592 0.00025 0.00000 -0.00137 -0.00137 2.64456 R25 2.62746 -0.00008 0.00000 0.00041 0.00041 2.62787 R26 2.05008 -0.00002 0.00000 0.00012 0.00012 2.05019 R27 2.62795 -0.00009 0.00000 0.00050 0.00049 2.62845 R28 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R29 2.63141 0.00006 0.00000 -0.00024 -0.00024 2.63117 R30 2.04732 -0.00001 0.00000 0.00005 0.00005 2.04737 R31 2.62470 -0.00019 0.00000 0.00094 0.00094 2.62565 R32 2.04819 -0.00000 0.00000 0.00003 0.00003 2.04823 R33 2.04837 -0.00007 0.00000 0.00050 0.00050 2.04887 A1 1.68976 -0.00241 0.00000 0.01945 0.02103 1.71078 A2 1.80434 -0.00018 0.00000 0.00452 0.00222 1.80656 A3 1.53994 -0.00045 0.00000 0.02381 0.02416 1.56410 A4 1.54056 -0.00011 0.00000 0.00580 0.00742 1.54798 A5 2.10614 0.00021 0.00000 -0.00243 -0.00286 2.10328 A6 2.11967 0.00017 0.00000 -0.00567 -0.00545 2.11423 A7 2.03859 -0.00024 0.00000 0.00115 0.00082 2.03941 A8 1.73191 -0.00005 0.00000 0.00271 0.00496 1.73686 A9 2.04919 -0.00019 0.00000 -0.00372 -0.00477 2.04442 A10 2.14847 0.00054 0.00000 -0.01573 -0.01607 2.13240 A11 1.54118 -0.00031 0.00000 0.06020 0.05713 1.59832 A12 1.75487 -0.00048 0.00000 0.01975 0.01876 1.77363 A13 2.02434 -0.00007 0.00000 -0.00981 -0.01117 2.01318 A14 1.69416 -0.00269 0.00000 0.02679 0.02707 1.72123 A15 2.12337 0.00005 0.00000 -0.00333 -0.01101 2.11235 A16 2.46003 0.00264 0.00000 -0.02638 -0.01940 2.44062 A17 2.48081 0.00534 0.00000 -0.05184 -0.05380 2.42701 A18 2.10974 -0.00019 0.00000 -0.00846 -0.01423 2.09551 A19 2.09388 0.00012 0.00000 0.00733 0.01256 2.10644 A20 2.07956 0.00007 0.00000 0.00108 0.00148 2.08104 A21 2.09834 -0.00004 0.00000 0.00284 0.00437 2.10272 A22 2.09534 -0.00012 0.00000 -0.01638 -0.02495 2.07039 A23 2.08942 0.00016 0.00000 0.01394 0.02047 2.10989 A24 2.10063 0.00006 0.00000 -0.00318 -0.00481 2.09582 A25 2.08660 -0.00005 0.00000 0.00184 0.00264 2.08925 A26 2.09595 -0.00001 0.00000 0.00135 0.00215 2.09810 A27 2.08959 -0.00004 0.00000 0.00078 0.00114 2.09074 A28 2.09732 0.00001 0.00000 -0.00022 -0.00041 2.09692 A29 2.09625 0.00003 0.00000 -0.00053 -0.00072 2.09553 A30 2.10107 -0.00003 0.00000 0.00074 0.00127 2.10234 A31 2.09622 0.00004 0.00000 -0.00073 -0.00100 2.09522 A32 2.08588 -0.00001 0.00000 -0.00003 -0.00029 2.08559 A33 2.09700 -0.00002 0.00000 -0.00215 -0.00341 2.09360 A34 2.08309 -0.00003 0.00000 0.00167 0.00229 2.08538 A35 2.10304 0.00005 0.00000 0.00052 0.00115 2.10419 A36 2.18746 0.00090 0.00000 -0.02370 -0.04035 2.14711 A37 2.07270 -0.00017 0.00000 0.03688 0.02031 2.09301 A38 2.09213 0.00005 0.00000 -0.00037 -0.00037 2.09175 A39 2.12737 0.00013 0.00000 -0.00121 -0.00121 2.12616 A40 2.06359 -0.00018 0.00000 0.00161 0.00162 2.06521 A41 2.11207 0.00010 0.00000 -0.00113 -0.00114 2.11094 A42 2.08358 -0.00004 0.00000 0.00045 0.00045 2.08402 A43 2.08745 -0.00006 0.00000 0.00075 0.00074 2.08819 A44 2.09723 -0.00000 0.00000 0.00018 0.00018 2.09741 A45 2.08978 0.00002 0.00000 -0.00041 -0.00041 2.08937 A46 2.09617 -0.00002 0.00000 0.00022 0.00022 2.09639 A47 2.08420 -0.00000 0.00000 0.00023 0.00022 2.08443 A48 2.09973 -0.00001 0.00000 0.00006 0.00006 2.09979 A49 2.09923 0.00001 0.00000 -0.00031 -0.00031 2.09892 A50 2.10100 0.00006 0.00000 -0.00050 -0.00049 2.10051 A51 2.09404 -0.00002 0.00000 0.00014 0.00014 2.09418 A52 2.08809 -0.00003 0.00000 0.00033 0.00033 2.08842 A53 2.10815 0.00003 0.00000 -0.00041 -0.00042 2.10773 A54 2.08620 -0.00000 0.00000 -0.00000 -0.00001 2.08619 A55 2.08879 -0.00003 0.00000 0.00048 0.00047 2.08926 D1 -0.19663 0.00003 0.00000 0.01402 0.01458 -0.18205 D2 1.91783 0.00011 0.00000 0.01817 0.01837 1.93621 D3 -2.32524 -0.00010 0.00000 0.01786 0.01799 -2.30726 D4 0.06687 -0.00005 0.00000 -0.02189 -0.02161 0.04526 D5 0.17060 -0.00008 0.00000 -0.00302 -0.00314 0.16746 D6 1.79191 -0.00050 0.00000 0.06646 0.06388 1.85578 D7 -1.73363 0.00035 0.00000 -0.02362 -0.02384 -1.75747 D8 -1.50460 0.00051 0.00000 -0.03368 -0.03270 -1.53730 D9 0.11670 0.00009 0.00000 0.03580 0.03432 0.15103 D10 2.87435 0.00093 0.00000 -0.05429 -0.05339 2.82096 D11 1.85067 -0.00028 0.00000 0.00518 0.00557 1.85624 D12 -2.81121 -0.00070 0.00000 0.07466 0.07259 -2.73862 D13 -0.05356 0.00014 0.00000 -0.01543 -0.01513 -0.06869 D14 -0.17923 -0.00005 0.00000 0.00022 -0.00047 -0.17969 D15 3.05389 -0.00027 0.00000 0.02546 0.02466 3.07855 D16 -2.23003 0.00020 0.00000 -0.00624 -0.00666 -2.23668 D17 1.00309 -0.00002 0.00000 0.01900 0.01847 1.02156 D18 2.02635 0.00035 0.00000 -0.00900 -0.00946 2.01690 D19 -1.02372 0.00013 0.00000 0.01623 0.01567 -1.00805 D20 -2.47101 0.00071 0.00000 0.11792 0.12411 -2.34690 D21 -0.73403 0.00048 0.00000 0.15212 0.15922 -0.57482 D22 1.02719 -0.00021 0.00000 0.20303 0.20707 1.23425 D23 -2.45840 -0.00067 0.00000 0.14645 0.14610 -2.31231 D24 0.66786 -0.00068 0.00000 0.14898 0.14863 0.81649 D25 1.93233 -0.00047 0.00000 0.13474 0.13273 2.06506 D26 -1.22459 -0.00048 0.00000 0.13727 0.13526 -1.08933 D27 0.30425 0.00014 0.00000 0.05879 0.06115 0.36541 D28 -2.85266 0.00012 0.00000 0.06133 0.06368 -2.78898 D29 0.03284 -0.00008 0.00000 0.02137 0.02111 0.05395 D30 3.05064 -0.00018 0.00000 -0.00906 -0.01034 3.04029 D31 -0.54334 0.00017 0.00000 -0.15643 -0.15518 -0.69853 D32 2.59441 0.00017 0.00000 -0.17255 -0.17299 2.42141 D33 2.74272 0.00035 0.00000 -0.12164 -0.12028 2.62244 D34 -0.40272 0.00034 0.00000 -0.13776 -0.13809 -0.54081 D35 -3.13030 -0.00002 0.00000 -0.02582 -0.02801 3.12488 D36 0.02489 -0.00009 0.00000 -0.06052 -0.06206 -0.03717 D37 0.01511 -0.00001 0.00000 -0.00985 -0.01049 0.00462 D38 -3.11289 -0.00009 0.00000 -0.04455 -0.04454 3.12576 D39 3.12459 0.00005 0.00000 0.02151 0.02350 -3.13510 D40 -0.00670 -0.00000 0.00000 0.01746 0.01897 0.01227 D41 -0.02078 0.00005 0.00000 0.00565 0.00580 -0.01498 D42 3.13112 -0.00001 0.00000 0.00160 0.00127 3.13239 D43 -0.00178 -0.00002 0.00000 0.00467 0.00533 0.00355 D44 -3.14100 -0.00004 0.00000 -0.00316 -0.00297 3.13921 D45 3.12627 0.00005 0.00000 0.03901 0.03980 -3.11712 D46 -0.01296 0.00003 0.00000 0.03119 0.03150 0.01854 D47 0.16161 0.00034 0.00000 0.27750 0.27175 0.43336 D48 -2.96646 0.00027 0.00000 0.24306 0.23768 -2.72878 D49 -0.00608 0.00002 0.00000 0.00486 0.00467 -0.00142 D50 3.14158 -0.00001 0.00000 -0.00019 -0.00046 3.14113 D51 3.13313 0.00004 0.00000 0.01272 0.01301 -3.13705 D52 -0.00239 0.00001 0.00000 0.00767 0.00788 0.00550 D53 0.00036 0.00002 0.00000 -0.00911 -0.00941 -0.00906 D54 -3.13680 0.00000 0.00000 -0.00433 -0.00423 -3.14103 D55 3.13588 0.00005 0.00000 -0.00406 -0.00429 3.13159 D56 -0.00128 0.00003 0.00000 0.00072 0.00090 -0.00038 D57 0.01316 -0.00006 0.00000 0.00382 0.00412 0.01729 D58 -3.13885 0.00000 0.00000 0.00792 0.00871 -3.13015 D59 -3.13283 -0.00004 0.00000 -0.00094 -0.00104 -3.13387 D60 -0.00167 0.00002 0.00000 0.00316 0.00355 0.00188 D61 0.55247 -0.00017 0.00000 -0.43830 -0.43604 0.11643 D62 3.11088 -0.00001 0.00000 0.00166 0.00166 3.11254 D63 -0.01618 0.00003 0.00000 -0.00404 -0.00403 -0.02022 D64 -0.01594 0.00000 0.00000 -0.00076 -0.00076 -0.01670 D65 3.14018 0.00005 0.00000 -0.00645 -0.00645 3.13373 D66 -3.10980 0.00000 0.00000 -0.00035 -0.00035 -3.11015 D67 0.04155 0.00007 0.00000 -0.00874 -0.00874 0.03281 D68 0.01671 -0.00001 0.00000 0.00212 0.00212 0.01884 D69 -3.11513 0.00005 0.00000 -0.00626 -0.00626 -3.12139 D70 0.00646 0.00001 0.00000 -0.00081 -0.00081 0.00565 D71 -3.13305 -0.00000 0.00000 0.00061 0.00061 -3.13244 D72 3.13349 -0.00004 0.00000 0.00489 0.00490 3.13839 D73 -0.00602 -0.00005 0.00000 0.00632 0.00632 0.00029 D74 0.00262 -0.00001 0.00000 0.00102 0.00102 0.00364 D75 3.13669 0.00002 0.00000 -0.00239 -0.00239 3.13430 D76 -3.14105 0.00001 0.00000 -0.00041 -0.00041 -3.14146 D77 -0.00699 0.00003 0.00000 -0.00382 -0.00382 -0.01081 D78 -0.00183 -0.00000 0.00000 0.00033 0.00033 -0.00149 D79 3.12905 0.00001 0.00000 -0.00199 -0.00199 3.12706 D80 -3.13590 -0.00003 0.00000 0.00374 0.00374 -3.13215 D81 -0.00502 -0.00001 0.00000 0.00141 0.00141 -0.00361 D82 -0.00805 0.00001 0.00000 -0.00192 -0.00192 -0.00997 D83 3.12377 -0.00005 0.00000 0.00647 0.00648 3.13025 D84 -3.13896 -0.00001 0.00000 0.00040 0.00040 -3.13857 D85 -0.00714 -0.00007 0.00000 0.00880 0.00880 0.00166 Item Value Threshold Converged? Maximum Force 0.005341 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.586597 0.001800 NO RMS Displacement 0.139085 0.001200 NO Predicted change in Energy= 1.890531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.042115 0.049032 0.080002 2 6 0 0.018829 0.023090 2.285807 3 6 0 1.363263 0.025688 2.569809 4 6 0 2.178633 0.424152 0.508014 5 7 0 1.155634 0.278420 -0.122968 6 6 0 3.594862 0.598225 0.288667 7 6 0 4.361495 1.323959 1.205128 8 6 0 5.727561 1.479897 1.012989 9 6 0 6.343957 0.916372 -0.099234 10 6 0 5.585974 0.193309 -1.019134 11 6 0 4.223277 0.022828 -0.827446 12 1 0 3.635036 -0.547148 -1.535017 13 1 0 6.061949 -0.247882 -1.886725 14 1 0 7.409672 1.037776 -0.250375 15 1 0 6.309203 2.046613 1.729848 16 1 0 3.865234 1.775239 2.052878 17 1 0 1.787657 0.950652 2.949051 18 6 0 2.093591 -1.209536 2.946441 19 6 0 2.947034 -1.203094 4.054105 20 6 0 3.616204 -2.356714 4.448018 21 6 0 3.449076 -3.539609 3.735648 22 6 0 2.610551 -3.556243 2.624228 23 6 0 1.944420 -2.402389 2.230006 24 1 0 1.302258 -2.424507 1.356703 25 1 0 2.484250 -4.469621 2.054516 26 1 0 3.974587 -4.437990 4.036563 27 1 0 4.266348 -2.331165 5.314808 28 1 0 3.081330 -0.285872 4.617765 29 1 0 -0.547728 0.943095 2.305037 30 1 0 -0.546371 -0.897916 2.265922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.206799 0.000000 3 C 2.859155 1.374105 0.000000 4 C 2.292516 2.825978 2.252688 0.000000 5 N 1.236292 2.675764 2.712569 1.210744 0.000000 6 C 3.684123 4.136104 3.242135 1.443648 2.494304 7 C 4.720501 4.660351 3.540799 2.461810 3.624160 8 C 6.017225 6.027600 4.856491 3.736909 4.861734 9 C 6.447195 6.818623 5.720527 4.238037 5.227451 10 C 5.736227 6.476473 5.544357 3.741048 4.520870 11 C 4.360931 5.231608 4.440837 2.474891 3.157856 12 H 4.060193 5.291580 4.726382 2.690448 2.970334 13 H 6.419951 7.348656 6.481758 4.611567 5.240206 14 H 7.524353 7.879490 6.748097 5.321227 6.301257 15 H 6.859415 6.631180 5.408512 4.602920 5.754886 16 H 4.705253 4.233096 3.096450 2.656438 3.783742 17 H 3.520288 2.104523 1.086046 2.527594 3.207593 18 C 3.789684 2.502088 1.483580 2.936341 3.537661 19 C 5.127994 3.633839 2.494267 3.976573 4.780369 20 C 6.184697 4.824907 3.778790 5.032242 5.821705 21 C 6.199234 5.153781 4.291985 5.267167 5.892888 22 C 5.148566 4.432062 3.793273 4.528628 4.936447 23 C 3.818155 3.097412 2.519676 3.318049 3.653137 24 H 3.091230 2.915675 2.734740 3.098898 3.084921 25 H 5.540709 5.129937 4.661538 5.141409 5.389856 26 H 7.205667 6.214049 5.375389 6.270291 6.891496 27 H 7.185498 5.723529 4.638715 5.920777 6.786448 28 H 5.519000 3.861657 2.691272 4.267206 5.147939 29 H 2.450667 1.080632 2.136265 3.306303 3.039481 30 H 2.435001 1.080787 2.142917 3.501964 3.160282 6 7 8 9 10 6 C 0.000000 7 C 1.397968 0.000000 8 C 2.418758 1.388298 0.000000 9 C 2.794496 2.407830 1.390880 0.000000 10 C 2.416366 2.779400 2.409332 1.394122 0.000000 11 C 1.404171 2.417314 2.788032 2.413711 1.386633 12 H 2.153907 3.396642 3.870388 3.397295 2.149550 13 H 3.396284 3.862872 3.391957 2.151775 1.083474 14 H 3.877698 3.389952 2.149664 1.083203 2.151741 15 H 3.397422 2.142692 1.083219 2.150395 3.393332 16 H 2.137967 1.081022 2.153337 3.393127 3.860144 17 H 3.235404 3.131336 4.421683 5.482070 5.545023 18 C 3.547615 3.820229 4.917013 5.644576 5.467220 19 C 4.224091 4.062433 4.917129 5.769008 5.886569 20 C 5.102187 4.961768 5.565683 6.231471 6.346051 21 C 5.387448 5.557907 6.148154 6.553047 6.411626 22 C 4.866551 5.375502 6.137960 6.431163 6.015511 23 C 3.936552 4.558322 5.555666 5.982931 5.527701 24 H 3.941274 4.840754 5.911498 6.220929 5.554078 25 H 5.480396 6.149071 6.855699 6.967417 6.388343 26 H 6.289227 6.431701 6.872867 7.168538 7.043122 27 H 5.856134 5.500768 5.930007 6.646413 6.945013 28 H 4.448194 3.984528 4.807794 5.860052 6.186880 29 H 4.620145 5.045327 6.429370 7.299080 7.016737 30 H 4.826779 5.490826 6.825398 7.507479 7.041877 11 12 13 14 15 11 C 0.000000 12 H 1.082384 0.000000 13 H 2.139175 2.470458 0.000000 14 H 3.393559 4.290706 2.479297 0.000000 15 H 3.871247 4.953596 4.290157 2.479933 0.000000 16 H 3.390488 4.280124 4.943587 4.290906 2.480117 17 H 4.588577 5.075735 6.564357 6.469232 4.809570 18 C 4.505164 4.785214 6.327095 6.597784 5.463881 19 C 5.192419 5.669382 6.775587 6.592813 5.221777 20 C 5.819044 6.250727 7.110401 6.927327 5.833522 21 C 5.840562 6.063770 7.019518 7.247561 6.588584 22 C 5.227303 5.234840 6.573135 7.238779 6.772884 23 C 4.519168 4.524987 6.208335 6.917804 6.252609 24 H 4.392301 4.162737 6.157286 7.202125 6.723069 25 H 5.613556 5.440115 6.793849 7.739750 7.562869 26 H 6.604493 6.804150 7.549796 7.756395 7.267837 27 H 6.578026 7.106432 7.708847 7.225061 6.015824 28 H 5.572222 6.183169 7.154992 6.647208 4.919321 29 H 5.781162 5.870465 7.916889 8.358188 6.968939 30 H 5.759014 5.661656 7.831789 8.566054 7.480410 16 17 18 19 20 16 H 0.000000 17 H 2.408193 0.000000 18 C 3.584139 2.181746 0.000000 19 C 3.703844 2.684012 1.398329 0.000000 20 C 4.782441 4.065607 2.426747 1.390610 0.000000 21 C 5.590394 4.851957 2.808812 2.410967 1.390914 22 C 5.506848 4.592905 2.424480 2.774001 2.403418 23 C 4.601464 3.432854 1.399438 2.402265 2.777863 24 H 4.969041 3.763362 2.151657 3.387198 3.862016 25 H 6.395732 5.537581 3.402396 3.857814 3.387410 26 H 6.523126 5.916318 3.892227 3.394220 2.151614 27 H 5.259622 4.744580 3.404128 2.145346 1.083820 28 H 3.382503 2.446873 2.149908 1.084916 2.145528 29 H 4.497808 2.422568 3.467245 4.458556 5.728825 30 H 5.162693 3.054761 2.744015 3.936319 4.921043 21 22 23 24 25 21 C 0.000000 22 C 1.392356 0.000000 23 C 2.413341 1.389432 0.000000 24 H 3.392883 2.144546 1.084214 0.000000 25 H 2.149888 1.083874 2.143749 2.463034 0.000000 26 H 1.083421 2.152385 3.395423 4.286852 2.480044 27 H 2.149888 3.388466 3.861661 4.945820 4.287001 28 H 3.391190 3.858905 3.387270 4.286418 4.942722 29 H 6.173793 5.506419 4.172373 3.957592 6.209118 30 H 5.010213 4.142613 2.910115 2.564097 4.688969 26 27 28 29 30 26 H 0.000000 27 H 2.481481 0.000000 28 H 4.286699 2.464419 0.000000 29 H 7.239171 6.553993 4.475392 0.000000 30 H 6.008857 5.874707 4.366460 1.841427 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.457489 3.321360 0.550979 2 6 0 1.818206 2.349849 -0.889360 3 6 0 1.246404 1.116487 -1.089423 4 6 0 -0.715415 1.439344 -0.030352 5 7 0 -0.461398 2.495604 0.504151 6 6 0 -1.735894 0.418204 -0.026531 7 6 0 -1.985582 -0.326702 -1.182856 8 6 0 -2.951209 -1.324165 -1.183055 9 6 0 -3.682283 -1.586982 -0.029363 10 6 0 -3.441019 -0.846847 1.127169 11 6 0 -2.469601 0.142581 1.138546 12 1 0 -2.273579 0.711063 2.038523 13 1 0 -4.007716 -1.048433 2.028353 14 1 0 -4.436246 -2.364715 -0.028508 15 1 0 -3.135967 -1.892217 -2.086684 16 1 0 -1.425528 -0.096302 -2.078325 17 1 0 0.742065 0.952142 -2.037120 18 6 0 1.750803 -0.106503 -0.417942 19 6 0 1.965584 -1.270743 -1.162077 20 6 0 2.470231 -2.419629 -0.562752 21 6 0 2.763899 -2.427602 0.796784 22 6 0 2.544037 -1.278004 1.550933 23 6 0 2.037378 -0.131429 0.951614 24 1 0 1.860264 0.754612 1.550847 25 1 0 2.756966 -1.278325 2.613686 26 1 0 3.150790 -3.323533 1.267341 27 1 0 2.636951 -3.308333 -1.160310 28 1 0 1.742318 -1.273131 -2.223769 29 1 0 1.642694 3.155697 -1.587622 30 1 0 2.623631 2.484210 -0.181307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5780020 0.3845831 0.2848326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1086.6274871297 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.18D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999796 -0.020187 -0.000253 0.001099 Ang= -2.32 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) = -709.467158102 A.U. after 16 cycles NFock= 16 Conv=0.18D-08 -V/T= 2.0042 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 8 0.000746053 -0.000257649 -0.001005257 2 6 0.000085004 -0.000067940 0.000182849 3 6 -0.000593035 -0.000255431 0.002499775 4 6 0.000984708 0.000153713 -0.001787695 5 7 -0.000768337 0.000726483 0.000468760 6 6 -0.000585007 -0.001246217 0.000415423 7 6 -0.000834174 0.000713734 -0.000534222 8 6 -0.000372813 0.000245329 -0.000170809 9 6 -0.000525138 -0.000361559 -0.000380932 10 6 0.000393505 0.000040935 0.000448827 11 6 -0.000075226 0.000218485 0.000312891 12 1 -0.000036649 0.000010605 0.000046913 13 1 0.000026523 0.000062329 0.000032614 14 1 -0.000009374 -0.000004011 -0.000021988 15 1 0.000042052 -0.000028875 -0.000048273 16 1 0.001486932 0.000248689 0.001682240 17 1 -0.000227367 0.000069460 -0.000746898 18 6 0.000922879 0.000379107 -0.001312593 19 6 0.001017641 0.000020448 -0.000549229 20 6 -0.000235713 -0.000053818 0.000053513 21 6 0.000189930 0.000222890 -0.000205982 22 6 0.000141825 0.000211333 -0.000078272 23 6 -0.001288777 -0.001004212 0.001018129 24 1 0.000254248 0.000088147 0.000016695 25 1 -0.000109513 -0.000014932 0.000082653 26 1 -0.000133195 -0.000009225 0.000131766 27 1 0.000117862 -0.000012516 -0.000090650 28 1 -0.000163532 -0.000129827 0.000030828 29 1 -0.000256270 -0.000160561 -0.000556242 30 1 -0.000195041 0.000195087 0.000065168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002499775 RMS 0.000606892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001461698 RMS 0.000318716 Search for a saddle point. Step number 3 out of a maximum of 180 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 --- -0.00227 0.00842 0.01358 0.01606 0.01666 Eigenvalues --- 0.01804 0.01808 0.01975 0.02113 0.02141 Eigenvalues --- 0.02151 0.02168 0.02187 0.02196 0.02199 Eigenvalues --- 0.02202 0.02210 0.02217 0.02217 0.02218 Eigenvalues --- 0.02230 0.02237 0.02707 0.02901 0.03820 Eigenvalues --- 0.04644 0.05070 0.05724 0.06426 0.07918 Eigenvalues --- 0.09980 0.10673 0.12235 0.12315 0.15530 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16852 Eigenvalues --- 0.21562 0.21999 0.22000 0.22000 0.22494 Eigenvalues --- 0.23463 0.23486 0.24021 0.24982 0.33917 Eigenvalues --- 0.34385 0.34489 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35971 0.37859 0.40910 Eigenvalues --- 0.42248 0.42259 0.42448 0.45546 0.46118 Eigenvalues --- 0.46160 0.46494 0.47166 0.47233 0.47435 Eigenvalues --- 0.47870 0.49014 0.84416 0.97785 Eigenvectors required to have negative eigenvalues: D61 R6 D47 D22 D48 1 -0.49763 -0.28983 0.27654 0.25287 0.25205 R1 D32 D31 D21 D23 1 -0.24611 -0.21713 -0.20356 0.18902 0.18900 RFO step: Lambda0=7.824942595D-04 Lambda=-4.68223399D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08331297 RMS(Int)= 0.00726608 Iteration 2 RMS(Cart)= 0.01851677 RMS(Int)= 0.00142287 Iteration 3 RMS(Cart)= 0.00025595 RMS(Int)= 0.00141650 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00141650 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17024 0.00084 0.00000 -0.10334 -0.10237 4.06787 R2 2.33625 -0.00067 0.00000 0.00717 0.00802 2.34427 R3 2.59668 0.00056 0.00000 0.01231 0.01194 2.60863 R4 2.04210 -0.00001 0.00000 0.00006 0.00006 2.04215 R5 2.04239 -0.00007 0.00000 -0.00033 -0.00033 2.04206 R6 4.25696 0.00046 0.00000 -0.12957 -0.12998 4.12698 R7 2.05233 0.00012 0.00000 0.00029 -0.00035 2.05198 R8 2.80356 0.00037 0.00000 0.00532 0.00532 2.80888 R9 2.28797 -0.00017 0.00000 0.00727 0.00728 2.29526 R10 2.72810 -0.00092 0.00000 0.00093 0.00166 2.72976 R11 2.64178 0.00080 0.00000 0.00149 0.00118 2.64296 R12 2.65350 -0.00040 0.00000 -0.00270 -0.00304 2.65046 R13 2.62350 -0.00028 0.00000 -0.00195 -0.00235 2.62115 R14 2.04284 0.00031 0.00000 0.00019 -0.00011 2.04273 R15 2.62838 -0.00003 0.00000 0.00077 0.00111 2.62949 R16 2.04699 -0.00002 0.00000 -0.00012 -0.00012 2.04687 R17 2.63451 -0.00077 0.00000 -0.00048 0.00025 2.63476 R18 2.04696 -0.00001 0.00000 -0.00002 -0.00002 2.04694 R19 2.62036 -0.00014 0.00000 0.00067 0.00107 2.62142 R20 2.04747 -0.00004 0.00000 -0.00011 -0.00011 2.04736 R21 2.04541 -0.00002 0.00000 -0.00002 -0.00002 2.04539 R22 4.55082 0.00001 0.00000 0.01918 0.01819 4.56901 R23 2.64246 0.00011 0.00000 -0.00024 -0.00023 2.64223 R24 2.64456 0.00026 0.00000 -0.00010 -0.00010 2.64446 R25 2.62787 -0.00014 0.00000 -0.00016 -0.00016 2.62772 R26 2.05019 -0.00011 0.00000 -0.00044 -0.00044 2.04976 R27 2.62845 -0.00023 0.00000 -0.00046 -0.00046 2.62798 R28 2.04812 -0.00000 0.00000 -0.00002 -0.00002 2.04810 R29 2.63117 -0.00012 0.00000 -0.00068 -0.00068 2.63049 R30 2.04737 -0.00002 0.00000 -0.00006 -0.00006 2.04731 R31 2.62565 -0.00019 0.00000 0.00010 0.00010 2.62574 R32 2.04823 -0.00002 0.00000 -0.00007 -0.00007 2.04816 R33 2.04887 -0.00017 0.00000 -0.00038 -0.00038 2.04849 A1 1.71078 0.00006 0.00000 0.01690 0.01779 1.72857 A2 1.80656 -0.00019 0.00000 -0.00169 -0.00280 1.80376 A3 1.56410 -0.00019 0.00000 0.01456 0.01469 1.57878 A4 1.54798 0.00008 0.00000 0.00864 0.00944 1.55742 A5 2.10328 0.00034 0.00000 0.00120 0.00110 2.10438 A6 2.11423 0.00005 0.00000 -0.00294 -0.00286 2.11136 A7 2.03941 -0.00033 0.00000 -0.00353 -0.00370 2.03571 A8 1.73686 -0.00018 0.00000 0.00528 0.00617 1.74303 A9 2.04442 0.00016 0.00000 -0.00352 -0.00356 2.04086 A10 2.13240 0.00013 0.00000 -0.01080 -0.01089 2.12150 A11 1.59832 -0.00007 0.00000 0.03621 0.03467 1.63298 A12 1.77363 -0.00012 0.00000 0.00838 0.00803 1.78166 A13 2.01318 -0.00012 0.00000 -0.00740 -0.00806 2.00512 A14 1.72123 0.00016 0.00000 0.02502 0.02549 1.74672 A15 2.11235 -0.00074 0.00000 -0.02075 -0.02572 2.08663 A16 2.44062 0.00057 0.00000 -0.00657 -0.00224 2.43838 A17 2.42701 0.00014 0.00000 -0.04484 -0.04599 2.38102 A18 2.09551 0.00050 0.00000 -0.01054 -0.01424 2.08128 A19 2.10644 -0.00049 0.00000 0.00873 0.01199 2.11843 A20 2.08104 -0.00000 0.00000 0.00176 0.00217 2.08321 A21 2.10272 -0.00043 0.00000 0.00118 0.00201 2.10473 A22 2.07039 0.00087 0.00000 -0.01375 -0.01829 2.05211 A23 2.10989 -0.00044 0.00000 0.01244 0.01612 2.12601 A24 2.09582 0.00015 0.00000 -0.00315 -0.00409 2.09174 A25 2.08925 -0.00001 0.00000 0.00246 0.00293 2.09217 A26 2.09810 -0.00014 0.00000 0.00071 0.00117 2.09927 A27 2.09074 0.00020 0.00000 0.00215 0.00236 2.09310 A28 2.09692 -0.00008 0.00000 -0.00072 -0.00082 2.09609 A29 2.09553 -0.00012 0.00000 -0.00143 -0.00154 2.09399 A30 2.10234 -0.00005 0.00000 0.00033 0.00059 2.10293 A31 2.09522 -0.00003 0.00000 -0.00102 -0.00115 2.09407 A32 2.08559 0.00008 0.00000 0.00071 0.00058 2.08617 A33 2.09360 0.00014 0.00000 -0.00220 -0.00300 2.09060 A34 2.08538 -0.00013 0.00000 0.00101 0.00141 2.08679 A35 2.10419 -0.00001 0.00000 0.00121 0.00161 2.10580 A36 2.14711 -0.00146 0.00000 -0.05596 -0.06279 2.08432 A37 2.09301 0.00078 0.00000 0.01539 0.00588 2.09888 A38 2.09175 0.00008 0.00000 0.00001 -0.00005 2.09170 A39 2.12616 0.00019 0.00000 0.00010 0.00003 2.12619 A40 2.06521 -0.00027 0.00000 -0.00033 -0.00038 2.06482 A41 2.11094 0.00013 0.00000 0.00018 0.00019 2.11113 A42 2.08402 -0.00009 0.00000 -0.00042 -0.00042 2.08360 A43 2.08819 -0.00004 0.00000 0.00024 0.00024 2.08843 A44 2.09741 0.00001 0.00000 0.00003 0.00003 2.09745 A45 2.08937 0.00005 0.00000 0.00024 0.00024 2.08961 A46 2.09639 -0.00005 0.00000 -0.00027 -0.00027 2.09612 A47 2.08443 0.00003 0.00000 0.00017 0.00015 2.08458 A48 2.09979 -0.00006 0.00000 -0.00031 -0.00032 2.09947 A49 2.09892 0.00003 0.00000 0.00022 0.00022 2.09913 A50 2.10051 0.00004 0.00000 -0.00019 -0.00019 2.10032 A51 2.09418 -0.00001 0.00000 0.00012 0.00012 2.09430 A52 2.08842 -0.00003 0.00000 0.00011 0.00011 2.08853 A53 2.10773 0.00007 0.00000 0.00032 0.00032 2.10805 A54 2.08619 -0.00007 0.00000 -0.00063 -0.00063 2.08556 A55 2.08926 0.00000 0.00000 0.00031 0.00031 2.08957 D1 -0.18205 -0.00011 0.00000 0.00648 0.00665 -0.17540 D2 1.93621 0.00017 0.00000 0.01153 0.01150 1.94771 D3 -2.30726 -0.00016 0.00000 0.00741 0.00743 -2.29983 D4 0.04526 0.00019 0.00000 -0.00558 -0.00563 0.03963 D5 0.16746 -0.00000 0.00000 -0.00132 -0.00138 0.16608 D6 1.85578 -0.00015 0.00000 0.04223 0.04090 1.89669 D7 -1.75747 0.00023 0.00000 -0.01123 -0.01137 -1.76884 D8 -1.53730 0.00023 0.00000 -0.01818 -0.01768 -1.55498 D9 0.15103 0.00008 0.00000 0.02537 0.02460 0.17563 D10 2.82096 0.00046 0.00000 -0.02809 -0.02767 2.79328 D11 1.85624 -0.00001 0.00000 0.00713 0.00735 1.86359 D12 -2.73862 -0.00016 0.00000 0.05068 0.04963 -2.68899 D13 -0.06869 0.00022 0.00000 -0.00278 -0.00264 -0.07133 D14 -0.17969 0.00001 0.00000 0.00107 0.00079 -0.17890 D15 3.07855 -0.00007 0.00000 0.01583 0.01525 3.09380 D16 -2.23668 -0.00012 0.00000 -0.00336 -0.00397 -2.24065 D17 1.02156 -0.00019 0.00000 0.01140 0.01050 1.03205 D18 2.01690 0.00004 0.00000 -0.00564 -0.00577 2.01113 D19 -1.00805 -0.00004 0.00000 0.00911 0.00870 -0.99935 D20 -2.34690 -0.00010 0.00000 0.09394 0.09695 -2.24995 D21 -0.57482 -0.00032 0.00000 0.11858 0.12182 -0.45299 D22 1.23425 -0.00051 0.00000 0.14477 0.14663 1.38088 D23 -2.31231 -0.00103 0.00000 0.02449 0.02425 -2.28805 D24 0.81649 -0.00120 0.00000 0.00387 0.00363 0.82012 D25 2.06506 -0.00077 0.00000 0.01638 0.01542 2.08048 D26 -1.08933 -0.00093 0.00000 -0.00424 -0.00520 -1.09452 D27 0.36541 -0.00059 0.00000 -0.02709 -0.02589 0.33952 D28 -2.78898 -0.00076 0.00000 -0.04771 -0.04651 -2.83549 D29 0.05395 -0.00015 0.00000 0.00612 0.00620 0.06016 D30 3.04029 -0.00022 0.00000 -0.01433 -0.01533 3.02497 D31 -0.69853 -0.00031 0.00000 -0.13472 -0.13430 -0.83283 D32 2.42141 -0.00014 0.00000 -0.13709 -0.13791 2.28350 D33 2.62244 -0.00031 0.00000 -0.11398 -0.11329 2.50915 D34 -0.54081 -0.00013 0.00000 -0.11635 -0.11690 -0.65770 D35 3.12488 0.00020 0.00000 -0.00594 -0.00772 3.11715 D36 -0.03717 0.00035 0.00000 -0.01313 -0.01473 -0.05190 D37 0.00462 0.00003 0.00000 -0.00370 -0.00432 0.00031 D38 3.12576 0.00018 0.00000 -0.01088 -0.01133 3.11444 D39 -3.13510 -0.00012 0.00000 0.00904 0.01056 -3.12454 D40 0.01227 -0.00014 0.00000 0.00468 0.00581 0.01807 D41 -0.01498 0.00006 0.00000 0.00653 0.00675 -0.00824 D42 3.13239 0.00004 0.00000 0.00218 0.00199 3.13438 D43 0.00355 -0.00008 0.00000 -0.00172 -0.00113 0.00241 D44 3.13921 0.00002 0.00000 0.00113 0.00132 3.14053 D45 -3.11712 -0.00024 0.00000 0.00594 0.00659 -3.11053 D46 0.01854 -0.00014 0.00000 0.00879 0.00904 0.02758 D47 0.43336 -0.00034 0.00000 0.16244 0.15790 0.59126 D48 -2.72878 -0.00019 0.00000 0.15509 0.15062 -2.57815 D49 -0.00142 0.00003 0.00000 0.00435 0.00420 0.00278 D50 3.14113 0.00005 0.00000 0.00352 0.00330 -3.13876 D51 -3.13705 -0.00007 0.00000 0.00147 0.00173 -3.13532 D52 0.00550 -0.00006 0.00000 0.00065 0.00083 0.00632 D53 -0.00906 0.00007 0.00000 -0.00150 -0.00176 -0.01082 D54 -3.14103 -0.00003 0.00000 -0.00403 -0.00397 3.13819 D55 3.13159 0.00005 0.00000 -0.00068 -0.00086 3.13073 D56 -0.00038 -0.00004 0.00000 -0.00321 -0.00307 -0.00345 D57 0.01729 -0.00011 0.00000 -0.00398 -0.00376 0.01353 D58 -3.13015 -0.00009 0.00000 0.00042 0.00104 -3.12911 D59 -3.13387 -0.00002 0.00000 -0.00147 -0.00157 -3.13545 D60 0.00188 0.00000 0.00000 0.00293 0.00323 0.00511 D61 0.11643 0.00041 0.00000 -0.30143 -0.29969 -0.18326 D62 3.11254 -0.00006 0.00000 -0.00869 -0.00869 3.10385 D63 -0.02022 -0.00001 0.00000 -0.00973 -0.00973 -0.02995 D64 -0.01670 0.00009 0.00000 0.01121 0.01121 -0.00550 D65 3.13373 0.00015 0.00000 0.01017 0.01017 -3.13929 D66 -3.11015 0.00006 0.00000 0.00909 0.00909 -3.10106 D67 0.03281 0.00016 0.00000 0.00751 0.00751 0.04032 D68 0.01884 -0.00010 0.00000 -0.01122 -0.01122 0.00762 D69 -3.12139 0.00000 0.00000 -0.01280 -0.01280 -3.13419 D70 0.00565 -0.00002 0.00000 -0.00379 -0.00379 0.00186 D71 -3.13244 -0.00005 0.00000 -0.00416 -0.00416 -3.13660 D72 3.13839 -0.00007 0.00000 -0.00276 -0.00276 3.13563 D73 0.00029 -0.00010 0.00000 -0.00312 -0.00312 -0.00283 D74 0.00364 -0.00004 0.00000 -0.00383 -0.00383 -0.00019 D75 3.13430 0.00009 0.00000 0.00412 0.00412 3.13841 D76 -3.14146 -0.00001 0.00000 -0.00347 -0.00347 3.13825 D77 -0.01081 0.00011 0.00000 0.00448 0.00448 -0.00633 D78 -0.00149 0.00003 0.00000 0.00380 0.00381 0.00231 D79 3.12706 0.00010 0.00000 0.00818 0.00818 3.13523 D80 -3.13215 -0.00010 0.00000 -0.00414 -0.00414 -3.13629 D81 -0.00361 -0.00003 0.00000 0.00023 0.00023 -0.00337 D82 -0.00997 0.00004 0.00000 0.00385 0.00385 -0.00613 D83 3.13025 -0.00007 0.00000 0.00543 0.00543 3.13568 D84 -3.13857 -0.00003 0.00000 -0.00051 -0.00051 -3.13908 D85 0.00166 -0.00014 0.00000 0.00107 0.00107 0.00273 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.408169 0.001800 NO RMS Displacement 0.097635 0.001200 NO Predicted change in Energy= 2.442232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.071909 0.092120 0.148045 2 6 0 0.045851 0.042323 2.296871 3 6 0 1.404388 0.044155 2.541711 4 6 0 2.146946 0.451363 0.528697 5 7 0 1.120739 0.318618 -0.107326 6 6 0 3.566667 0.604150 0.310288 7 6 0 4.302997 1.436555 1.159396 8 6 0 5.672442 1.580946 0.993007 9 6 0 6.322052 0.895106 -0.028660 10 6 0 5.594479 0.068082 -0.883419 11 6 0 4.226253 -0.087720 -0.716088 12 1 0 3.660728 -0.738027 -1.370926 13 1 0 6.098863 -0.463876 -1.681168 14 1 0 7.391762 1.002853 -0.160633 15 1 0 6.231130 2.229472 1.656715 16 1 0 3.761929 1.975840 1.924186 17 1 0 1.828358 0.954210 2.955408 18 6 0 2.132619 -1.202333 2.895714 19 6 0 2.994481 -1.215921 3.996618 20 6 0 3.652901 -2.380684 4.375271 21 6 0 3.462912 -3.556137 3.656817 22 6 0 2.608983 -3.555603 2.557519 23 6 0 1.953511 -2.390538 2.178517 24 1 0 1.295019 -2.400107 1.317481 25 1 0 2.458883 -4.465183 1.987574 26 1 0 3.977228 -4.463984 3.948403 27 1 0 4.312955 -2.369708 5.234835 28 1 0 3.144479 -0.305162 4.566320 29 1 0 -0.524909 0.957923 2.358014 30 1 0 -0.517067 -0.880076 2.291865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.152627 0.000000 3 C 2.812719 1.380425 0.000000 4 C 2.279752 2.776392 2.183904 0.000000 5 N 1.240534 2.647997 2.678280 1.214598 0.000000 6 C 3.678006 4.081459 3.157260 1.444525 2.497697 7 C 4.687231 4.621799 3.500215 2.452945 3.602934 8 C 5.994008 5.977119 4.793380 3.731040 4.849969 9 C 6.446608 6.747299 5.613764 4.235454 5.233754 10 C 5.759552 6.395481 5.411926 3.745191 4.547464 11 C 4.387854 5.154668 4.312026 2.482664 3.190598 12 H 4.114486 5.208552 4.583842 2.704580 3.027329 13 H 6.460153 7.260853 6.334737 4.619395 5.279298 14 H 7.525364 7.805406 6.638555 5.318591 6.308466 15 H 6.824417 6.591745 5.371803 4.595069 5.734048 16 H 4.626163 4.205546 3.109781 2.622897 3.721466 17 H 3.497928 2.107733 1.085862 2.498655 3.207030 18 C 3.753030 2.502475 1.486396 2.887505 3.515031 19 C 5.091682 3.628600 2.496586 3.940130 4.765299 20 C 6.152919 4.816795 3.781217 5.008445 5.813067 21 C 6.173833 5.145354 4.294541 5.251376 5.887976 22 C 5.128219 4.425229 3.795992 4.515016 4.932125 23 C 3.793249 3.093863 2.522138 3.291767 3.641169 24 H 3.073640 2.912918 2.735894 3.078773 3.074396 25 H 5.527909 5.122109 4.664028 5.137904 5.391102 26 H 7.183057 6.204038 5.377881 6.261386 6.890700 27 H 7.152836 5.714692 4.641057 5.898964 6.779087 28 H 5.479429 3.856506 2.692393 4.227269 5.131042 29 H 2.416359 1.080662 2.142639 3.277471 3.032289 30 H 2.395682 1.080611 2.146768 3.460990 3.142514 6 7 8 9 10 6 C 0.000000 7 C 1.398594 0.000000 8 C 2.419612 1.387052 0.000000 9 C 2.791360 2.404419 1.391465 0.000000 10 C 2.413364 2.777362 2.411599 1.394254 0.000000 11 C 1.402565 2.418005 2.792296 2.414721 1.387197 12 H 2.153316 3.397625 3.874638 3.398743 2.151016 13 H 3.393906 3.860775 3.393280 2.151146 1.083415 14 H 3.874543 3.386893 2.149684 1.083192 2.150917 15 H 3.399103 2.143302 1.083156 2.151579 3.395469 16 H 2.127046 1.080965 2.161734 3.396443 3.857515 17 H 3.184481 3.095505 4.361283 5.394575 5.450273 18 C 3.464722 3.832633 4.888485 5.522913 5.280177 19 C 4.150793 4.098496 4.900574 5.633119 5.676567 20 C 5.043883 5.033467 5.586839 6.103260 6.117189 21 C 5.340225 5.645337 6.194153 6.447557 6.188076 22 C 4.823976 5.453996 6.181959 6.346969 5.821025 23 C 3.880813 4.604925 5.568534 5.895018 5.355083 24 H 3.898767 4.877797 5.925867 6.159674 5.424138 25 H 5.453312 6.238362 6.918946 6.908110 6.214906 26 H 6.252233 6.534604 6.938970 7.073548 6.819210 27 H 5.801029 5.576463 5.953905 6.511518 6.709557 28 H 4.372516 3.997858 4.766190 5.714145 5.986774 29 H 4.589044 4.997444 6.376406 7.251278 6.981806 30 H 4.775610 5.466468 6.786286 7.437046 6.952152 11 12 13 14 15 11 C 0.000000 12 H 1.082374 0.000000 13 H 2.139986 2.473037 0.000000 14 H 3.393866 4.291398 2.476875 0.000000 15 H 3.875449 4.957786 4.291047 2.480809 0.000000 16 H 3.383035 4.270021 4.940855 4.297541 2.496563 17 H 4.507261 4.993838 6.461116 6.376797 4.764168 18 C 4.320970 4.555756 6.101169 6.470138 5.487276 19 C 4.999970 5.429807 6.514600 6.445291 5.274636 20 C 5.613230 5.976384 6.807153 6.782465 5.940653 21 C 5.633374 5.767068 6.708532 7.126934 6.718386 22 C 5.035700 4.947482 6.301151 7.144428 6.884656 23 C 4.341321 4.271292 5.982737 6.823584 6.317816 24 H 4.251431 3.947989 5.984798 7.136893 6.775934 25 H 5.440181 5.159036 6.536022 7.671214 7.691406 26 H 6.400873 6.502168 7.224560 7.643921 7.425245 27 H 6.374047 6.835486 7.392751 7.068543 6.134721 28 H 5.396420 5.975348 6.912646 6.488020 4.941415 29 H 5.754739 5.856688 7.887386 8.307784 6.910334 30 H 5.672274 5.557894 7.728437 8.491745 7.457269 16 17 18 19 20 16 H 0.000000 17 H 2.417818 0.000000 18 C 3.701257 2.178719 0.000000 19 C 3.882176 2.674590 1.398206 0.000000 20 C 4.999901 4.057892 2.426697 1.390528 0.000000 21 C 5.804669 4.848399 2.808798 2.410705 1.390669 22 C 5.685706 4.594138 2.424701 2.773756 2.403002 23 C 4.732897 3.436068 1.399386 2.401839 2.777364 24 H 5.059906 3.770769 2.151060 3.386480 3.861356 25 H 6.571813 5.541127 3.402551 3.857568 3.387021 26 H 6.753898 5.912741 3.892185 3.393822 2.151172 27 H 5.490703 4.734706 3.404132 2.145409 1.083809 28 H 3.544727 2.431714 2.149349 1.084685 2.145410 29 H 4.427340 2.427912 3.466740 4.449351 5.715743 30 H 5.157639 3.050559 2.736662 3.917900 4.897044 21 22 23 24 25 21 C 0.000000 22 C 1.391995 0.000000 23 C 2.412940 1.389483 0.000000 24 H 3.392442 2.144614 1.084015 0.000000 25 H 2.149608 1.083838 2.143831 2.463360 0.000000 26 H 1.083388 2.152163 3.395159 4.286676 2.479965 27 H 2.149494 3.387903 3.861151 4.945152 4.286409 28 H 3.390786 3.858419 3.386561 4.285353 4.942241 29 H 6.161683 5.498454 4.169770 3.958688 6.200832 30 H 4.986444 4.123252 2.897947 2.558041 4.669246 26 27 28 29 30 26 H 0.000000 27 H 2.480647 0.000000 28 H 4.286151 2.464670 0.000000 29 H 7.224656 6.538666 4.465021 0.000000 30 H 5.982240 5.848862 4.348631 1.839206 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.553406 3.303502 0.588574 2 6 0 1.810907 2.334604 -0.865292 3 6 0 1.185412 1.121072 -1.069424 4 6 0 -0.679057 1.474507 0.011442 5 7 0 -0.405278 2.516359 0.572545 6 6 0 -1.703281 0.455888 0.017439 7 6 0 -2.075045 -0.146471 -1.188803 8 6 0 -3.034608 -1.147790 -1.211507 9 6 0 -3.636720 -1.556981 -0.025675 10 6 0 -3.276352 -0.957386 1.180378 11 6 0 -2.310533 0.037899 1.210635 12 1 0 -2.020483 0.497113 2.146865 13 1 0 -3.746874 -1.273094 2.103809 14 1 0 -4.384648 -2.340401 -0.038389 15 1 0 -3.314422 -1.605624 -2.152421 16 1 0 -1.607657 0.215459 -2.093811 17 1 0 0.685042 0.979867 -2.022727 18 6 0 1.682257 -0.126876 -0.432916 19 6 0 1.864244 -1.277564 -1.206076 20 6 0 2.369934 -2.444515 -0.643875 21 6 0 2.701859 -2.483255 0.706045 22 6 0 2.523633 -1.345056 1.487318 23 6 0 2.015889 -0.180268 0.925068 24 1 0 1.875991 0.698646 1.543960 25 1 0 2.773790 -1.366949 2.541665 26 1 0 3.093227 -3.392329 1.146666 27 1 0 2.507269 -3.323555 -1.262801 28 1 0 1.613340 -1.255009 -2.261102 29 1 0 1.660120 3.153449 -1.554194 30 1 0 2.643762 2.423046 -0.182466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5740832 0.3960801 0.2913791 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1091.5449584281 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.12D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999792 -0.015646 -0.010650 0.007551 Ang= -2.34 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) = -709.467225487 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0042 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 8 -0.001608290 -0.000699225 0.003932043 2 6 -0.003501131 -0.000187414 -0.004426049 3 6 0.004629392 -0.000155991 -0.001379641 4 6 0.000246720 -0.001949972 0.005964495 5 7 0.001192326 0.001317136 -0.005890628 6 6 -0.000489504 0.000050433 0.000058660 7 6 -0.002426725 -0.000012328 -0.001469726 8 6 -0.000237966 0.000034796 -0.000010965 9 6 -0.000475750 -0.000566929 -0.000616331 10 6 0.000631435 0.000457163 0.000331490 11 6 -0.000244833 0.000032807 0.000697109 12 1 -0.000005225 0.000006264 -0.000004948 13 1 0.000062939 -0.000012092 0.000053590 14 1 0.000030102 0.000034007 -0.000032234 15 1 0.000080880 0.000080370 -0.000114671 16 1 0.002988175 0.001241682 0.002655129 17 1 -0.000399626 0.000307651 -0.000759672 18 6 -0.000753197 -0.000102616 0.000618346 19 6 0.001219522 0.000318950 -0.001073545 20 6 0.000068226 -0.000020492 -0.000009839 21 6 0.000054162 0.000025406 0.000190589 22 6 -0.000083012 0.000254569 -0.000232359 23 6 -0.000849184 -0.000518329 0.000694330 24 1 0.000262910 -0.000014483 -0.000243466 25 1 -0.000066418 -0.000003661 0.000012976 26 1 -0.000006264 -0.000008010 0.000020745 27 1 0.000047574 0.000005732 -0.000037452 28 1 -0.000025054 -0.000012044 0.000048406 29 1 -0.000069429 -0.000081796 0.000244130 30 1 -0.000272752 0.000178418 0.000779487 ------------------------------------------------------------------- Cartesian Forces: Max 0.005964495 RMS 0.001438657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003655033 RMS 0.000685580 Search for a saddle point. Step number 4 out of a maximum of 180 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 --- -0.00529 0.00793 0.01360 0.01591 0.01667 Eigenvalues --- 0.01798 0.01808 0.01973 0.02113 0.02141 Eigenvalues --- 0.02151 0.02168 0.02186 0.02196 0.02199 Eigenvalues --- 0.02202 0.02210 0.02217 0.02217 0.02218 Eigenvalues --- 0.02230 0.02237 0.02697 0.02892 0.03834 Eigenvalues --- 0.04677 0.05065 0.05727 0.06391 0.07901 Eigenvalues --- 0.09897 0.10646 0.12222 0.12274 0.15302 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16761 Eigenvalues --- 0.21534 0.21999 0.22000 0.22000 0.22450 Eigenvalues --- 0.23465 0.23474 0.23980 0.24987 0.33681 Eigenvalues --- 0.34351 0.34385 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35971 0.37819 0.40859 Eigenvalues --- 0.42238 0.42260 0.42448 0.45503 0.46118 Eigenvalues --- 0.46148 0.46494 0.47166 0.47231 0.47435 Eigenvalues --- 0.47870 0.48987 0.84382 0.97750 Eigenvectors required to have negative eigenvalues: D61 R6 R1 D22 D32 1 0.47105 0.37210 0.30061 -0.26173 0.22470 D34 D47 D31 D33 D48 1 0.22128 -0.21601 0.21344 0.21002 -0.20808 RFO step: Lambda0=4.462877711D-04 Lambda=-7.43168078D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06018616 RMS(Int)= 0.00122806 Iteration 2 RMS(Cart)= 0.00227921 RMS(Int)= 0.00031876 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00031875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06787 -0.00172 0.00000 0.05558 0.05573 4.12360 R2 2.34427 0.00253 0.00000 -0.00455 -0.00441 2.33986 R3 2.60863 0.00366 0.00000 -0.00374 -0.00380 2.60483 R4 2.04215 -0.00002 0.00000 -0.00010 -0.00010 2.04205 R5 2.04206 -0.00001 0.00000 0.00006 0.00006 2.04212 R6 4.12698 -0.00297 0.00000 0.06291 0.06295 4.18993 R7 2.05198 0.00072 0.00000 0.00210 0.00201 2.05399 R8 2.80888 -0.00000 0.00000 -0.00290 -0.00290 2.80598 R9 2.29526 0.00255 0.00000 -0.00397 -0.00396 2.29130 R10 2.72976 -0.00073 0.00000 -0.00364 -0.00354 2.72622 R11 2.64296 0.00055 0.00000 0.00126 0.00107 2.64403 R12 2.65046 -0.00037 0.00000 0.00096 0.00088 2.65134 R13 2.62115 0.00006 0.00000 0.00121 0.00112 2.62227 R14 2.04273 0.00043 0.00000 0.00098 0.00088 2.04361 R15 2.62949 0.00008 0.00000 -0.00072 -0.00064 2.62885 R16 2.04687 0.00002 0.00000 0.00005 0.00005 2.04692 R17 2.63476 -0.00105 0.00000 -0.00263 -0.00244 2.63231 R18 2.04694 0.00004 0.00000 0.00005 0.00005 2.04699 R19 2.62142 0.00008 0.00000 -0.00087 -0.00077 2.62065 R20 2.04736 -0.00000 0.00000 -0.00002 -0.00002 2.04733 R21 2.04539 0.00000 0.00000 -0.00002 -0.00002 2.04537 R22 4.56901 0.00017 0.00000 0.00056 0.00036 4.56938 R23 2.64223 -0.00001 0.00000 0.00036 0.00036 2.64259 R24 2.64446 0.00016 0.00000 0.00074 0.00075 2.64520 R25 2.62772 0.00001 0.00000 -0.00012 -0.00012 2.62760 R26 2.04976 0.00001 0.00000 0.00007 0.00007 2.04982 R27 2.62798 -0.00008 0.00000 -0.00018 -0.00018 2.62781 R28 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R29 2.63049 0.00017 0.00000 0.00044 0.00044 2.63093 R30 2.04731 0.00001 0.00000 0.00001 0.00001 2.04731 R31 2.62574 -0.00023 0.00000 -0.00065 -0.00065 2.62509 R32 2.04816 0.00001 0.00000 0.00001 0.00001 2.04816 R33 2.04849 0.00003 0.00000 -0.00006 -0.00006 2.04843 A1 1.72857 0.00116 0.00000 -0.01170 -0.01155 1.71702 A2 1.80376 0.00000 0.00000 0.00146 0.00128 1.80504 A3 1.57878 0.00018 0.00000 -0.00964 -0.00964 1.56914 A4 1.55742 0.00021 0.00000 -0.00377 -0.00362 1.55380 A5 2.10438 0.00001 0.00000 0.00103 0.00099 2.10537 A6 2.11136 0.00004 0.00000 0.00269 0.00271 2.11407 A7 2.03571 -0.00016 0.00000 -0.00062 -0.00066 2.03504 A8 1.74303 -0.00014 0.00000 -0.00393 -0.00383 1.73920 A9 2.04086 0.00041 0.00000 0.00244 0.00241 2.04327 A10 2.12150 -0.00004 0.00000 0.00755 0.00749 2.12899 A11 1.63298 -0.00005 0.00000 -0.01879 -0.01907 1.61391 A12 1.78166 0.00018 0.00000 -0.00791 -0.00786 1.77380 A13 2.00512 -0.00036 0.00000 0.00496 0.00463 2.00975 A14 1.74672 0.00188 0.00000 -0.01189 -0.01183 1.73489 A15 2.08663 -0.00060 0.00000 0.01270 0.01179 2.09843 A16 2.43838 -0.00127 0.00000 0.00155 0.00227 2.44065 A17 2.38102 -0.00294 0.00000 0.02502 0.02484 2.40585 A18 2.08128 0.00093 0.00000 0.01261 0.01159 2.09286 A19 2.11843 -0.00082 0.00000 -0.01098 -0.01011 2.10832 A20 2.08321 -0.00011 0.00000 -0.00147 -0.00134 2.08187 A21 2.10473 -0.00051 0.00000 -0.00325 -0.00305 2.10168 A22 2.05211 0.00137 0.00000 0.01831 0.01708 2.06918 A23 2.12601 -0.00086 0.00000 -0.01473 -0.01378 2.11223 A24 2.09174 0.00030 0.00000 0.00382 0.00359 2.09533 A25 2.09217 -0.00004 0.00000 -0.00183 -0.00171 2.09046 A26 2.09927 -0.00026 0.00000 -0.00199 -0.00187 2.09740 A27 2.09310 0.00008 0.00000 -0.00104 -0.00100 2.09210 A28 2.09609 -0.00004 0.00000 0.00039 0.00037 2.09647 A29 2.09399 -0.00005 0.00000 0.00065 0.00062 2.09462 A30 2.10293 -0.00010 0.00000 -0.00115 -0.00109 2.10184 A31 2.09407 -0.00002 0.00000 0.00068 0.00066 2.09472 A32 2.08617 0.00012 0.00000 0.00047 0.00045 2.08661 A33 2.09060 0.00033 0.00000 0.00311 0.00290 2.09350 A34 2.08679 -0.00017 0.00000 -0.00176 -0.00165 2.08513 A35 2.10580 -0.00016 0.00000 -0.00135 -0.00125 2.10455 A36 2.08432 -0.00263 0.00000 0.02430 0.02225 2.10657 A37 2.09888 0.00119 0.00000 0.01157 0.00949 2.10837 A38 2.09170 0.00014 0.00000 0.00052 0.00051 2.09221 A39 2.12619 -0.00008 0.00000 0.00036 0.00035 2.12654 A40 2.06482 -0.00005 0.00000 -0.00063 -0.00064 2.06418 A41 2.11113 0.00007 0.00000 0.00055 0.00055 2.11167 A42 2.08360 -0.00001 0.00000 -0.00008 -0.00008 2.08352 A43 2.08843 -0.00005 0.00000 -0.00049 -0.00049 2.08794 A44 2.09745 -0.00004 0.00000 -0.00017 -0.00017 2.09728 A45 2.08961 0.00003 0.00000 0.00018 0.00018 2.08980 A46 2.09612 0.00001 0.00000 -0.00002 -0.00001 2.09611 A47 2.08458 -0.00002 0.00000 -0.00016 -0.00017 2.08442 A48 2.09947 0.00000 0.00000 0.00004 0.00004 2.09951 A49 2.09913 0.00002 0.00000 0.00012 0.00012 2.09925 A50 2.10032 0.00006 0.00000 0.00036 0.00037 2.10069 A51 2.09430 0.00000 0.00000 -0.00004 -0.00004 2.09426 A52 2.08853 -0.00006 0.00000 -0.00032 -0.00032 2.08820 A53 2.10805 -0.00002 0.00000 0.00003 0.00003 2.10808 A54 2.08556 0.00011 0.00000 0.00054 0.00053 2.08609 A55 2.08957 -0.00009 0.00000 -0.00057 -0.00057 2.08900 D1 -0.17540 -0.00011 0.00000 -0.00874 -0.00868 -0.18407 D2 1.94771 -0.00004 0.00000 -0.01018 -0.01017 1.93754 D3 -2.29983 -0.00020 0.00000 -0.01070 -0.01067 -2.31050 D4 0.03963 0.00018 0.00000 0.00972 0.00974 0.04936 D5 0.16608 0.00017 0.00000 0.00364 0.00363 0.16971 D6 1.89669 0.00015 0.00000 -0.01948 -0.01976 1.87692 D7 -1.76884 0.00007 0.00000 0.01317 0.01310 -1.75574 D8 -1.55498 -0.00005 0.00000 0.01402 0.01413 -1.54085 D9 0.17563 -0.00008 0.00000 -0.00911 -0.00926 0.16636 D10 2.79328 -0.00016 0.00000 0.02355 0.02360 2.81688 D11 1.86359 0.00044 0.00000 0.00086 0.00093 1.86452 D12 -2.68899 0.00042 0.00000 -0.02226 -0.02246 -2.71145 D13 -0.07133 0.00034 0.00000 0.01040 0.01040 -0.06093 D14 -0.17890 -0.00010 0.00000 -0.00111 -0.00126 -0.18016 D15 3.09380 -0.00010 0.00000 -0.01430 -0.01453 3.07927 D16 -2.24065 -0.00049 0.00000 0.00135 0.00110 -2.23955 D17 1.03205 -0.00049 0.00000 -0.01184 -0.01217 1.01988 D18 2.01113 -0.00013 0.00000 0.00267 0.00256 2.01369 D19 -0.99935 -0.00013 0.00000 -0.01052 -0.01072 -1.01007 D20 -2.24995 -0.00034 0.00000 -0.04049 -0.04012 -2.29007 D21 -0.45299 -0.00045 0.00000 -0.05457 -0.05424 -0.50723 D22 1.38088 -0.00034 0.00000 -0.07182 -0.07166 1.30922 D23 -2.28805 -0.00107 0.00000 -0.08765 -0.08774 -2.37579 D24 0.82012 -0.00079 0.00000 -0.07873 -0.07881 0.74132 D25 2.08048 -0.00100 0.00000 -0.08033 -0.08049 1.99999 D26 -1.09452 -0.00072 0.00000 -0.07140 -0.07156 -1.16609 D27 0.33952 -0.00093 0.00000 -0.05634 -0.05610 0.28342 D28 -2.83549 -0.00065 0.00000 -0.04741 -0.04717 -2.88266 D29 0.06016 0.00005 0.00000 -0.00824 -0.00825 0.05191 D30 3.02497 0.00025 0.00000 0.01060 0.01038 3.03535 D31 -0.83283 -0.00029 0.00000 0.05430 0.05438 -0.77845 D32 2.28350 -0.00026 0.00000 0.06176 0.06165 2.34515 D33 2.50915 -0.00066 0.00000 0.03478 0.03481 2.54396 D34 -0.65770 -0.00063 0.00000 0.04223 0.04208 -0.61562 D35 3.11715 -0.00005 0.00000 0.01091 0.01064 3.12779 D36 -0.05190 0.00007 0.00000 0.02377 0.02367 -0.02823 D37 0.00031 -0.00007 0.00000 0.00375 0.00361 0.00392 D38 3.11444 0.00004 0.00000 0.01661 0.01664 3.13108 D39 -3.12454 -0.00002 0.00000 -0.01023 -0.00992 -3.13446 D40 0.01807 -0.00002 0.00000 -0.00807 -0.00785 0.01022 D41 -0.00824 0.00003 0.00000 -0.00256 -0.00251 -0.01075 D42 3.13438 0.00003 0.00000 -0.00041 -0.00044 3.13394 D43 0.00241 0.00009 0.00000 -0.00104 -0.00093 0.00148 D44 3.14053 0.00000 0.00000 -0.00024 -0.00023 3.14030 D45 -3.11053 -0.00007 0.00000 -0.01499 -0.01478 -3.12532 D46 0.02758 -0.00016 0.00000 -0.01420 -0.01408 0.01350 D47 0.59126 -0.00114 0.00000 -0.08968 -0.09051 0.50075 D48 -2.57815 -0.00101 0.00000 -0.07645 -0.07721 -2.65537 D49 0.00278 -0.00005 0.00000 -0.00287 -0.00288 -0.00010 D50 -3.13876 -0.00006 0.00000 -0.00127 -0.00131 -3.14007 D51 -3.13532 0.00003 0.00000 -0.00366 -0.00359 -3.13890 D52 0.00632 0.00003 0.00000 -0.00206 -0.00201 0.00431 D53 -0.01082 0.00001 0.00000 0.00407 0.00401 -0.00681 D54 3.13819 0.00003 0.00000 0.00265 0.00265 3.14084 D55 3.13073 0.00001 0.00000 0.00247 0.00244 3.13317 D56 -0.00345 0.00003 0.00000 0.00105 0.00109 -0.00236 D57 0.01353 0.00001 0.00000 -0.00131 -0.00128 0.01225 D58 -3.12911 0.00001 0.00000 -0.00349 -0.00336 -3.13247 D59 -3.13545 -0.00002 0.00000 0.00010 0.00007 -3.13537 D60 0.00511 -0.00002 0.00000 -0.00207 -0.00201 0.00310 D61 -0.18326 0.00112 0.00000 0.14633 0.14641 -0.03685 D62 3.10385 0.00014 0.00000 0.00413 0.00413 3.10798 D63 -0.02995 0.00017 0.00000 0.00706 0.00706 -0.02288 D64 -0.00550 -0.00013 0.00000 -0.00450 -0.00450 -0.01000 D65 -3.13929 -0.00010 0.00000 -0.00157 -0.00157 -3.14086 D66 -3.10106 -0.00014 0.00000 -0.00461 -0.00461 -3.10566 D67 0.04032 -0.00000 0.00000 0.00101 0.00101 0.04133 D68 0.00762 0.00014 0.00000 0.00421 0.00421 0.01182 D69 -3.13419 0.00027 0.00000 0.00982 0.00982 -3.12437 D70 0.00186 0.00002 0.00000 0.00147 0.00147 0.00333 D71 -3.13660 0.00001 0.00000 0.00080 0.00080 -3.13580 D72 3.13563 -0.00001 0.00000 -0.00147 -0.00147 3.13417 D73 -0.00283 -0.00002 0.00000 -0.00214 -0.00214 -0.00497 D74 -0.00019 0.00008 0.00000 0.00194 0.00194 0.00175 D75 3.13841 0.00001 0.00000 0.00027 0.00027 3.13868 D76 3.13825 0.00009 0.00000 0.00262 0.00262 3.14087 D77 -0.00633 0.00002 0.00000 0.00095 0.00095 -0.00538 D78 0.00231 -0.00007 0.00000 -0.00223 -0.00223 0.00009 D79 3.13523 -0.00008 0.00000 -0.00234 -0.00233 3.13290 D80 -3.13629 0.00000 0.00000 -0.00055 -0.00055 -3.13685 D81 -0.00337 -0.00001 0.00000 -0.00066 -0.00066 -0.00403 D82 -0.00613 -0.00004 0.00000 -0.00090 -0.00090 -0.00702 D83 3.13568 -0.00018 0.00000 -0.00652 -0.00652 3.12916 D84 -3.13908 -0.00003 0.00000 -0.00079 -0.00079 -3.13987 D85 0.00273 -0.00016 0.00000 -0.00641 -0.00641 -0.00369 Item Value Threshold Converged? Maximum Force 0.003655 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.206061 0.001800 NO RMS Displacement 0.060825 0.001200 NO Predicted change in Energy=-1.403848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.045982 0.065297 0.092507 2 6 0 0.025620 0.026713 2.273108 3 6 0 1.376159 0.026548 2.548925 4 6 0 2.170007 0.434732 0.519335 5 7 0 1.150948 0.297600 -0.123220 6 6 0 3.587818 0.605633 0.314760 7 6 0 4.329074 1.400553 1.195837 8 6 0 5.696192 1.558923 1.018467 9 6 0 6.339021 0.927254 -0.041250 10 6 0 5.607646 0.135542 -0.923646 11 6 0 4.242498 -0.034307 -0.748424 12 1 0 3.673230 -0.655698 -1.427623 13 1 0 6.105686 -0.356957 -1.750182 14 1 0 7.406409 1.049014 -0.179882 15 1 0 6.259695 2.177702 1.706116 16 1 0 3.810975 1.896291 2.005349 17 1 0 1.799205 0.943895 2.950068 18 6 0 2.104735 -1.215542 2.911140 19 6 0 3.022512 -1.202239 3.966139 20 6 0 3.688104 -2.360900 4.350698 21 6 0 3.450761 -3.557390 3.683031 22 6 0 2.543924 -3.583206 2.626966 23 6 0 1.881126 -2.424616 2.242167 24 1 0 1.185976 -2.454594 1.410972 25 1 0 2.358017 -4.509025 2.094978 26 1 0 3.970220 -4.460823 3.979185 27 1 0 4.391332 -2.328562 5.174754 28 1 0 3.209076 -0.275144 4.497464 29 1 0 -0.542937 0.945057 2.306237 30 1 0 -0.541376 -0.893093 2.257077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.182118 0.000000 3 C 2.838657 1.378416 0.000000 4 C 2.286760 2.800106 2.217216 0.000000 5 N 1.238201 2.661227 2.695282 1.212503 0.000000 6 C 3.680470 4.106035 3.196602 1.442652 2.495004 7 C 4.705460 4.644099 3.526817 2.460088 3.613433 8 C 6.005071 6.006428 4.832510 3.734557 4.853208 9 C 6.444309 6.784265 5.670121 4.235270 5.226786 10 C 5.744651 6.433514 5.475044 3.740197 4.530906 11 C 4.371286 5.188008 4.369451 2.474353 3.171549 12 H 4.082054 5.240816 4.642728 2.690606 2.995355 13 H 6.435590 7.300772 6.402954 4.611621 5.255938 14 H 7.521969 7.844635 6.697442 5.318472 6.300685 15 H 6.843065 6.619057 5.402472 4.601297 5.742869 16 H 4.678421 4.230358 3.117650 2.652767 3.763292 17 H 3.513162 2.108341 1.086927 2.511017 3.206717 18 C 3.769724 2.504595 1.484860 2.906612 3.522307 19 C 5.101698 3.654865 2.495774 3.909846 4.740793 20 C 6.161332 4.840543 3.780394 4.979911 5.789708 21 C 6.184087 5.154151 4.293574 5.252270 5.885375 22 C 5.142243 4.415720 3.794745 4.552554 4.956265 23 C 3.812407 3.074552 2.521367 3.350741 3.679493 24 H 3.099342 2.871688 2.736270 3.179865 3.151118 25 H 5.541978 5.103403 4.662782 5.192180 5.429647 26 H 7.191794 6.213578 5.376922 6.259216 6.886263 27 H 7.158879 5.746852 4.640343 5.851752 6.742799 28 H 5.487708 3.895288 2.692100 4.172421 5.090643 29 H 2.433422 1.080607 2.141375 3.288392 3.031618 30 H 2.418530 1.080642 2.146592 3.483456 3.153969 6 7 8 9 10 6 C 0.000000 7 C 1.399162 0.000000 8 C 2.418513 1.387643 0.000000 9 C 2.792723 2.407132 1.391127 0.000000 10 C 2.415439 2.779786 2.409492 1.392961 0.000000 11 C 1.403028 2.417947 2.788101 2.412489 1.386789 12 H 2.152708 3.397181 3.870436 3.396206 2.149889 13 H 3.395619 3.863188 3.391710 2.150371 1.083403 14 H 3.875938 3.389126 2.149626 1.083218 2.150154 15 H 3.397970 2.142812 1.083183 2.150163 3.392821 16 H 2.138618 1.081431 2.154483 3.393909 3.860994 17 H 3.202874 3.112250 4.392704 5.436744 5.492114 18 C 3.501058 3.838476 4.917157 5.589040 5.366694 19 C 4.113458 4.019478 4.843692 5.620777 5.690568 20 C 5.009907 4.951011 5.522788 6.093317 6.142928 21 C 5.356753 5.615939 6.190196 6.505716 6.285808 22 C 4.897181 5.483862 6.242239 6.470424 5.985175 23 C 3.976192 4.660383 5.649845 6.026761 5.519396 24 H 4.041722 4.978705 6.050160 6.332434 5.631200 25 H 5.553496 6.294175 7.008729 7.068592 6.422164 26 H 6.264441 6.498579 6.926917 7.127867 6.917043 27 H 5.733644 5.453618 5.838658 6.449847 6.688924 28 H 4.291180 3.868216 4.653275 5.642893 5.942241 29 H 4.598296 5.017664 6.400149 7.271338 6.994079 30 H 4.803022 5.487105 6.815702 7.479027 6.998969 11 12 13 14 15 11 C 0.000000 12 H 1.082361 0.000000 13 H 2.139882 2.471868 0.000000 14 H 3.392220 4.289467 2.476787 0.000000 15 H 3.871283 4.953613 4.288848 2.479089 0.000000 16 H 3.390676 4.279827 4.944375 4.291883 2.482933 17 H 4.539317 5.023430 6.506178 6.422490 4.792250 18 C 4.399745 4.647416 6.202637 6.541436 5.498170 19 C 5.007946 5.460294 6.549564 6.440200 5.197216 20 C 5.632178 6.024693 6.861576 6.780815 5.848572 21 C 5.716359 5.881165 6.841872 7.196402 6.685026 22 C 5.183926 5.126922 6.500328 7.278709 6.916861 23 C 4.498142 4.450625 6.169357 6.961406 6.374993 24 H 4.456804 4.180919 6.212610 7.314361 6.876620 25 H 5.626660 5.383924 6.787485 7.845575 7.751556 26 H 6.482165 6.618214 7.363938 7.711260 7.380958 27 H 6.353723 6.848761 7.401417 7.012192 5.985703 28 H 5.352130 5.955411 6.886953 6.422504 4.807738 29 H 5.761119 5.854929 7.896453 8.329688 6.939406 30 H 5.714543 5.603238 7.780039 8.536852 7.482507 16 17 18 19 20 16 H 0.000000 17 H 2.418010 0.000000 18 C 3.662679 2.181291 0.000000 19 C 3.750634 2.671099 1.398397 0.000000 20 C 4.862040 4.056029 2.427185 1.390465 0.000000 21 C 5.717255 4.850406 2.809245 2.410453 1.390575 22 C 5.658331 4.599309 2.424763 2.773343 2.403004 23 C 4.738210 3.443066 1.399780 2.401884 2.777613 24 H 5.116064 3.780820 2.151714 3.386759 3.861530 25 H 6.568653 5.547773 3.402544 3.857153 3.387011 26 H 6.658400 5.914674 3.892635 3.393625 2.151114 27 H 5.313315 4.730467 3.404598 2.145465 1.083810 28 H 3.359769 2.422442 2.149498 1.084720 2.145084 29 H 4.466758 2.429022 3.470484 4.480913 5.745509 30 H 5.175616 3.055010 2.744754 3.964564 4.942288 21 22 23 24 25 21 C 0.000000 22 C 1.392226 0.000000 23 C 2.413094 1.389138 0.000000 24 H 3.392295 2.143929 1.083982 0.000000 25 H 2.149793 1.083842 2.143327 2.462160 0.000000 26 H 1.083391 2.152447 3.395245 4.286338 2.480274 27 H 2.149402 3.387959 3.861402 4.945326 4.286468 28 H 3.390406 3.858038 3.386745 4.285950 4.941860 29 H 6.173914 5.489694 4.151491 3.917687 6.181195 30 H 5.006894 4.110061 2.866060 2.477484 4.637641 26 27 28 29 30 26 H 0.000000 27 H 2.480576 0.000000 28 H 4.285775 2.464341 0.000000 29 H 7.238155 6.579664 4.513088 0.000000 30 H 6.004070 5.908047 4.412152 1.838809 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.540376 3.306015 0.569553 2 6 0 1.826951 2.327907 -0.896622 3 6 0 1.218522 1.106553 -1.091911 4 6 0 -0.680227 1.458829 -0.002554 5 7 0 -0.404523 2.506282 0.542418 6 6 0 -1.710631 0.449160 0.006343 7 6 0 -2.052388 -0.209445 -1.179867 8 6 0 -3.030446 -1.193801 -1.180237 9 6 0 -3.679957 -1.531003 0.002836 10 6 0 -3.346446 -0.878682 1.187567 11 6 0 -2.364381 0.100413 1.197761 12 1 0 -2.097342 0.602951 2.118440 13 1 0 -3.851225 -1.138876 2.110204 14 1 0 -4.442616 -2.300231 0.004025 15 1 0 -3.287659 -1.696151 -2.104776 16 1 0 -1.548127 0.075530 -2.093105 17 1 0 0.703119 0.956160 -2.036979 18 6 0 1.713067 -0.131849 -0.438769 19 6 0 1.811695 -1.316261 -1.175624 20 6 0 2.309023 -2.479321 -0.598261 21 6 0 2.714604 -2.480982 0.731852 22 6 0 2.616071 -1.310041 1.478500 23 6 0 2.117038 -0.149199 0.901340 24 1 0 2.034239 0.753353 1.495951 25 1 0 2.921994 -1.303107 2.518249 26 1 0 3.099892 -3.386709 1.184564 27 1 0 2.381599 -3.384601 -1.189737 28 1 0 1.504286 -1.322954 -2.215850 29 1 0 1.658662 3.143237 -1.585554 30 1 0 2.656849 2.435629 -0.212917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5768166 0.3905055 0.2878970 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1089.0560369894 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.12D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999958 0.008911 -0.001329 0.001840 Ang= 1.05 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) = -709.467511951 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0042 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 8 -0.000477503 -0.000369081 0.001626609 2 6 -0.000803322 -0.000042220 -0.001548058 3 6 0.001105824 -0.000379375 0.000764177 4 6 -0.000290728 -0.000443584 0.002138217 5 7 0.000640362 0.000661490 -0.002739487 6 6 0.000010810 -0.000003368 0.000304545 7 6 -0.001219527 -0.000271450 -0.000749363 8 6 -0.000134408 0.000145451 0.000091906 9 6 0.000038783 -0.000098488 -0.000134340 10 6 0.000191630 0.000098297 -0.000129908 11 6 -0.000071571 -0.000154359 0.000256570 12 1 -0.000037494 -0.000016573 0.000043759 13 1 -0.000005795 -0.000031536 0.000009705 14 1 0.000019253 0.000043519 0.000025576 15 1 0.000015264 0.000066940 -0.000032367 16 1 0.001598640 0.000663600 0.001350815 17 1 -0.000489151 -0.000432870 -0.001178248 18 6 -0.000363217 0.000481232 0.000075445 19 6 0.000774417 0.000212465 -0.000755057 20 6 0.000007866 -0.000046077 -0.000026203 21 6 0.000123581 0.000005647 0.000146389 22 6 -0.000115578 0.000198699 -0.000177428 23 6 -0.000551082 -0.000388452 0.000467194 24 1 0.000149152 -0.000022787 -0.000162891 25 1 -0.000030663 -0.000006068 0.000007813 26 1 -0.000009560 -0.000007533 0.000005577 27 1 0.000017448 0.000008889 -0.000022388 28 1 0.000005304 0.000002166 -0.000000825 29 1 0.000046589 -0.000035253 -0.000002457 30 1 -0.000145323 0.000160682 0.000344722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739487 RMS 0.000604713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001629749 RMS 0.000312673 Search for a saddle point. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00418 0.00363 0.01361 0.01563 0.01674 Eigenvalues --- 0.01790 0.01809 0.01966 0.02113 0.02141 Eigenvalues --- 0.02151 0.02168 0.02187 0.02196 0.02199 Eigenvalues --- 0.02203 0.02210 0.02217 0.02217 0.02218 Eigenvalues --- 0.02230 0.02237 0.02686 0.02869 0.03823 Eigenvalues --- 0.04506 0.05015 0.05676 0.06400 0.07892 Eigenvalues --- 0.09849 0.10653 0.12232 0.12294 0.15288 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16772 Eigenvalues --- 0.21516 0.21999 0.22000 0.22000 0.22459 Eigenvalues --- 0.23464 0.23479 0.23770 0.24985 0.33809 Eigenvalues --- 0.34376 0.34426 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35971 0.37839 0.40887 Eigenvalues --- 0.42243 0.42259 0.42448 0.45524 0.46117 Eigenvalues --- 0.46153 0.46493 0.47165 0.47230 0.47434 Eigenvalues --- 0.47869 0.48963 0.84313 0.97745 Eigenvectors required to have negative eigenvalues: D61 R6 R1 D22 D47 1 -0.48684 -0.34907 -0.28801 0.27541 0.23029 D48 D34 D32 D33 D31 1 0.22507 -0.22054 -0.21875 -0.21170 -0.20991 RFO step: Lambda0=1.076762566D-05 Lambda=-6.74890005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09962208 RMS(Int)= 0.00361088 Iteration 2 RMS(Cart)= 0.00627383 RMS(Int)= 0.00003310 Iteration 3 RMS(Cart)= 0.00002061 RMS(Int)= 0.00003122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12360 -0.00047 0.00000 0.01206 0.01206 4.13566 R2 2.33986 0.00097 0.00000 0.00020 0.00021 2.34007 R3 2.60483 0.00078 0.00000 -0.00110 -0.00111 2.60372 R4 2.04205 -0.00005 0.00000 -0.00045 -0.00045 2.04160 R5 2.04212 -0.00007 0.00000 -0.00045 -0.00045 2.04166 R6 4.18993 -0.00098 0.00000 0.00220 0.00213 4.19206 R7 2.05399 -0.00046 0.00000 -0.00289 -0.00287 2.05113 R8 2.80598 -0.00047 0.00000 -0.00512 -0.00512 2.80086 R9 2.29130 0.00087 0.00000 -0.00095 -0.00094 2.29035 R10 2.72622 -0.00005 0.00000 -0.00075 -0.00081 2.72541 R11 2.64403 0.00019 0.00000 0.00111 0.00110 2.64513 R12 2.65134 -0.00003 0.00000 0.00007 0.00006 2.65140 R13 2.62227 0.00002 0.00000 0.00013 0.00013 2.62240 R14 2.04361 0.00021 0.00000 0.00059 0.00064 2.04424 R15 2.62885 0.00011 0.00000 0.00057 0.00058 2.62943 R16 2.04692 0.00003 0.00000 0.00018 0.00018 2.04710 R17 2.63231 -0.00008 0.00000 -0.00050 -0.00049 2.63182 R18 2.04699 0.00002 0.00000 0.00013 0.00013 2.04712 R19 2.62065 0.00015 0.00000 0.00077 0.00077 2.62142 R20 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 R21 2.04537 0.00000 0.00000 -0.00002 -0.00002 2.04535 R22 4.56938 0.00016 0.00000 0.02127 0.02134 4.59072 R23 2.64259 -0.00003 0.00000 0.00006 0.00007 2.64266 R24 2.64520 0.00017 0.00000 0.00139 0.00139 2.64659 R25 2.62760 0.00002 0.00000 0.00001 0.00001 2.62760 R26 2.04982 0.00000 0.00000 -0.00000 -0.00000 2.04982 R27 2.62781 -0.00005 0.00000 -0.00040 -0.00040 2.62740 R28 2.04810 -0.00001 0.00000 -0.00005 -0.00005 2.04805 R29 2.63093 0.00014 0.00000 0.00091 0.00090 2.63183 R30 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R31 2.62509 -0.00017 0.00000 -0.00125 -0.00125 2.62384 R32 2.04816 0.00001 0.00000 0.00003 0.00003 2.04820 R33 2.04843 0.00003 0.00000 0.00008 0.00008 2.04851 A1 1.71702 0.00075 0.00000 -0.00142 -0.00144 1.71558 A2 1.80504 -0.00012 0.00000 -0.00286 -0.00288 1.80216 A3 1.56914 0.00011 0.00000 -0.00273 -0.00274 1.56640 A4 1.55380 0.00012 0.00000 0.00290 0.00293 1.55674 A5 2.10537 0.00000 0.00000 -0.00085 -0.00085 2.10452 A6 2.11407 0.00005 0.00000 0.00420 0.00420 2.11827 A7 2.03504 -0.00008 0.00000 -0.00274 -0.00274 2.03231 A8 1.73920 0.00007 0.00000 0.00093 0.00093 1.74013 A9 2.04327 0.00011 0.00000 -0.00225 -0.00231 2.04096 A10 2.12899 0.00018 0.00000 0.00969 0.00964 2.13863 A11 1.61391 -0.00017 0.00000 -0.01155 -0.01159 1.60232 A12 1.77380 -0.00014 0.00000 -0.01208 -0.01201 1.76179 A13 2.00975 -0.00019 0.00000 0.00277 0.00261 2.01236 A14 1.73489 0.00090 0.00000 0.00116 0.00116 1.73605 A15 2.09843 -0.00049 0.00000 -0.00488 -0.00493 2.09350 A16 2.44065 -0.00041 0.00000 0.00414 0.00419 2.44484 A17 2.40585 -0.00163 0.00000 0.00007 0.00005 2.40590 A18 2.09286 0.00042 0.00000 0.00591 0.00582 2.09868 A19 2.10832 -0.00035 0.00000 -0.00458 -0.00452 2.10380 A20 2.08187 -0.00007 0.00000 -0.00125 -0.00123 2.08064 A21 2.10168 -0.00010 0.00000 -0.00088 -0.00090 2.10078 A22 2.06918 0.00067 0.00000 0.00940 0.00940 2.07858 A23 2.11223 -0.00057 0.00000 -0.00845 -0.00845 2.10378 A24 2.09533 0.00013 0.00000 0.00172 0.00172 2.09704 A25 2.09046 -0.00005 0.00000 -0.00069 -0.00069 2.08977 A26 2.09740 -0.00008 0.00000 -0.00104 -0.00104 2.09636 A27 2.09210 -0.00003 0.00000 -0.00064 -0.00063 2.09147 A28 2.09647 -0.00003 0.00000 -0.00049 -0.00050 2.09597 A29 2.09462 0.00006 0.00000 0.00113 0.00113 2.09574 A30 2.10184 -0.00009 0.00000 -0.00103 -0.00103 2.10080 A31 2.09472 0.00006 0.00000 0.00089 0.00089 2.09561 A32 2.08661 0.00003 0.00000 0.00014 0.00014 2.08675 A33 2.09350 0.00015 0.00000 0.00204 0.00202 2.09552 A34 2.08513 -0.00013 0.00000 -0.00197 -0.00196 2.08317 A35 2.10455 -0.00002 0.00000 -0.00008 -0.00007 2.10448 A36 2.10657 -0.00142 0.00000 -0.02193 -0.02191 2.08466 A37 2.10837 0.00090 0.00000 0.02190 0.02185 2.13022 A38 2.09221 0.00011 0.00000 0.00140 0.00133 2.09355 A39 2.12654 -0.00008 0.00000 -0.00029 -0.00035 2.12618 A40 2.06418 -0.00003 0.00000 -0.00070 -0.00074 2.06345 A41 2.11167 0.00003 0.00000 0.00059 0.00060 2.11227 A42 2.08352 -0.00001 0.00000 -0.00018 -0.00019 2.08334 A43 2.08794 -0.00001 0.00000 -0.00043 -0.00043 2.08751 A44 2.09728 0.00001 0.00000 -0.00003 -0.00003 2.09724 A45 2.08980 -0.00001 0.00000 0.00007 0.00007 2.08987 A46 2.09611 -0.00000 0.00000 -0.00003 -0.00003 2.09607 A47 2.08442 -0.00003 0.00000 -0.00045 -0.00046 2.08396 A48 2.09951 0.00002 0.00000 0.00027 0.00027 2.09977 A49 2.09925 0.00001 0.00000 0.00017 0.00018 2.09943 A50 2.10069 0.00004 0.00000 0.00065 0.00065 2.10134 A51 2.09426 -0.00001 0.00000 -0.00009 -0.00010 2.09417 A52 2.08820 -0.00003 0.00000 -0.00056 -0.00056 2.08765 A53 2.10808 -0.00002 0.00000 -0.00013 -0.00013 2.10795 A54 2.08609 0.00008 0.00000 0.00134 0.00132 2.08741 A55 2.08900 -0.00006 0.00000 -0.00125 -0.00127 2.08773 D1 -0.18407 -0.00011 0.00000 -0.01073 -0.01074 -0.19482 D2 1.93754 -0.00009 0.00000 -0.01279 -0.01279 1.92475 D3 -2.31050 -0.00017 0.00000 -0.01551 -0.01551 -2.32601 D4 0.04936 0.00004 0.00000 0.00843 0.00844 0.05781 D5 0.16971 0.00011 0.00000 0.00771 0.00771 0.17742 D6 1.87692 -0.00002 0.00000 -0.00561 -0.00564 1.87128 D7 -1.75574 0.00016 0.00000 0.01812 0.01810 -1.73764 D8 -1.54085 0.00006 0.00000 0.01308 0.01310 -1.52775 D9 0.16636 -0.00007 0.00000 -0.00023 -0.00025 0.16611 D10 2.81688 0.00011 0.00000 0.02350 0.02349 2.84037 D11 1.86452 0.00020 0.00000 0.01072 0.01073 1.87526 D12 -2.71145 0.00007 0.00000 -0.00259 -0.00262 -2.71407 D13 -0.06093 0.00025 0.00000 0.02114 0.02113 -0.03981 D14 -0.18016 -0.00014 0.00000 -0.00644 -0.00646 -0.18662 D15 3.07927 -0.00013 0.00000 -0.00957 -0.00962 3.06965 D16 -2.23955 -0.00022 0.00000 -0.00178 -0.00176 -2.24131 D17 1.01988 -0.00021 0.00000 -0.00491 -0.00492 1.01496 D18 2.01369 0.00003 0.00000 0.00007 0.00003 2.01372 D19 -1.01007 0.00005 0.00000 -0.00306 -0.00313 -1.01320 D20 -2.29007 -0.00033 0.00000 0.01133 0.01127 -2.27880 D21 -0.50723 -0.00032 0.00000 0.00589 0.00585 -0.50138 D22 1.30922 -0.00059 0.00000 -0.01286 -0.01288 1.29634 D23 -2.37579 -0.00076 0.00000 -0.15974 -0.15980 -2.53559 D24 0.74132 -0.00056 0.00000 -0.13986 -0.13992 0.60140 D25 1.99999 -0.00082 0.00000 -0.15627 -0.15626 1.84373 D26 -1.16609 -0.00063 0.00000 -0.13639 -0.13638 -1.30246 D27 0.28342 -0.00050 0.00000 -0.13778 -0.13774 0.14569 D28 -2.88266 -0.00031 0.00000 -0.11790 -0.11785 -3.00051 D29 0.05191 0.00006 0.00000 -0.00386 -0.00388 0.04802 D30 3.03535 0.00007 0.00000 -0.00087 -0.00085 3.03450 D31 -0.77845 -0.00024 0.00000 -0.02200 -0.02194 -0.80039 D32 2.34515 -0.00017 0.00000 -0.01681 -0.01674 2.32842 D33 2.54396 -0.00034 0.00000 -0.02597 -0.02597 2.51799 D34 -0.61562 -0.00026 0.00000 -0.02079 -0.02076 -0.63638 D35 3.12779 0.00010 0.00000 0.01257 0.01262 3.14041 D36 -0.02823 0.00011 0.00000 0.01783 0.01792 -0.01031 D37 0.00392 0.00003 0.00000 0.00750 0.00752 0.01143 D38 3.13108 0.00004 0.00000 0.01276 0.01282 -3.13929 D39 -3.13446 -0.00012 0.00000 -0.01178 -0.01179 3.13694 D40 0.01022 -0.00009 0.00000 -0.00902 -0.00903 0.00119 D41 -0.01075 -0.00004 0.00000 -0.00655 -0.00657 -0.01731 D42 3.13394 -0.00001 0.00000 -0.00380 -0.00380 3.13013 D43 0.00148 0.00000 0.00000 -0.00297 -0.00299 -0.00151 D44 3.14030 -0.00003 0.00000 -0.00481 -0.00482 3.13547 D45 -3.12532 -0.00002 0.00000 -0.00852 -0.00852 -3.13384 D46 0.01350 -0.00006 0.00000 -0.01036 -0.01036 0.00314 D47 0.50075 -0.00036 0.00000 -0.01179 -0.01170 0.48904 D48 -2.65537 -0.00034 0.00000 -0.00643 -0.00632 -2.66169 D49 -0.00010 -0.00002 0.00000 -0.00257 -0.00257 -0.00267 D50 -3.14007 -0.00002 0.00000 -0.00133 -0.00132 -3.14140 D51 -3.13890 0.00002 0.00000 -0.00072 -0.00073 -3.13963 D52 0.00431 0.00002 0.00000 0.00052 0.00052 0.00482 D53 -0.00681 0.00001 0.00000 0.00352 0.00352 -0.00328 D54 3.14084 0.00002 0.00000 0.00376 0.00376 -3.13858 D55 3.13317 0.00001 0.00000 0.00228 0.00228 3.13545 D56 -0.00236 0.00002 0.00000 0.00252 0.00252 0.00016 D57 0.01225 0.00002 0.00000 0.00109 0.00109 0.01334 D58 -3.13247 -0.00001 0.00000 -0.00170 -0.00171 -3.13418 D59 -3.13537 0.00001 0.00000 0.00085 0.00086 -3.13452 D60 0.00310 -0.00002 0.00000 -0.00194 -0.00194 0.00115 D61 -0.03685 0.00041 0.00000 -0.00354 -0.00356 -0.04041 D62 3.10798 0.00010 0.00000 0.01071 0.01072 3.11870 D63 -0.02288 0.00011 0.00000 0.01280 0.01281 -0.01008 D64 -0.01000 -0.00009 0.00000 -0.00847 -0.00846 -0.01846 D65 -3.14086 -0.00008 0.00000 -0.00638 -0.00638 3.13595 D66 -3.10566 -0.00011 0.00000 -0.01170 -0.01169 -3.11735 D67 0.04133 -0.00002 0.00000 -0.00262 -0.00261 0.03873 D68 0.01182 0.00009 0.00000 0.00790 0.00789 0.01972 D69 -3.12437 0.00018 0.00000 0.01698 0.01698 -3.10739 D70 0.00333 0.00002 0.00000 0.00304 0.00304 0.00638 D71 -3.13580 0.00001 0.00000 0.00069 0.00069 -3.13511 D72 3.13417 0.00002 0.00000 0.00095 0.00095 3.13512 D73 -0.00497 0.00001 0.00000 -0.00140 -0.00140 -0.00637 D74 0.00175 0.00004 0.00000 0.00313 0.00313 0.00488 D75 3.13868 -0.00000 0.00000 0.00025 0.00025 3.13893 D76 3.14087 0.00005 0.00000 0.00549 0.00549 -3.13683 D77 -0.00538 0.00001 0.00000 0.00260 0.00260 -0.00278 D78 0.00009 -0.00004 0.00000 -0.00368 -0.00368 -0.00359 D79 3.13290 -0.00005 0.00000 -0.00398 -0.00398 3.12892 D80 -3.13685 0.00000 0.00000 -0.00080 -0.00080 -3.13764 D81 -0.00403 -0.00001 0.00000 -0.00110 -0.00110 -0.00513 D82 -0.00702 -0.00003 0.00000 -0.00193 -0.00193 -0.00895 D83 3.12916 -0.00012 0.00000 -0.01101 -0.01100 3.11815 D84 -3.13987 -0.00001 0.00000 -0.00163 -0.00163 -3.14150 D85 -0.00369 -0.00010 0.00000 -0.01071 -0.01071 -0.01439 Item Value Threshold Converged? Maximum Force 0.001630 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.464687 0.001800 NO RMS Displacement 0.101148 0.001200 NO Predicted change in Energy=-3.752440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.032315 0.053470 0.056218 2 6 0 0.001658 0.020768 2.244208 3 6 0 1.347514 0.013445 2.539215 4 6 0 2.174474 0.427675 0.522883 5 7 0 1.167456 0.290994 -0.137562 6 6 0 3.595390 0.603791 0.349698 7 6 0 4.317044 1.419662 1.228818 8 6 0 5.684557 1.589770 1.065351 9 6 0 6.349333 0.947628 0.025249 10 6 0 5.639327 0.130218 -0.850732 11 6 0 4.273406 -0.050576 -0.689860 12 1 0 3.719467 -0.690482 -1.364513 13 1 0 6.153546 -0.373833 -1.660218 14 1 0 7.416906 1.080978 -0.101324 15 1 0 6.232024 2.228045 1.748267 16 1 0 3.792723 1.921560 2.030943 17 1 0 1.768502 0.930967 2.938008 18 6 0 2.079012 -1.225777 2.894195 19 6 0 3.118426 -1.179618 3.828596 20 6 0 3.801599 -2.332918 4.198155 21 6 0 3.462478 -3.557155 3.633047 22 6 0 2.438149 -3.615171 2.691236 23 6 0 1.757484 -2.462802 2.321623 24 1 0 0.977083 -2.518892 1.571332 25 1 0 2.173868 -4.562611 2.235974 26 1 0 3.994863 -4.456833 3.917445 27 1 0 4.599854 -2.274117 4.928852 28 1 0 3.386437 -0.230240 4.279668 29 1 0 -0.559899 0.943557 2.261972 30 1 0 -0.574695 -0.892845 2.224309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.188498 0.000000 3 C 2.840916 1.377829 0.000000 4 C 2.286421 2.801725 2.218343 0.000000 5 N 1.238313 2.665509 2.697145 1.212004 0.000000 6 C 3.680928 4.104144 3.193030 1.442225 2.496022 7 C 4.707270 4.648707 3.537329 2.464344 3.613971 8 C 6.005097 6.012223 4.844277 3.737034 4.851600 9 C 6.444060 6.787918 5.675466 4.236442 5.225851 10 C 5.744212 6.432258 5.470378 3.739051 4.531234 11 C 4.371120 5.182825 4.357966 2.470827 3.173110 12 H 4.080173 5.229804 4.621771 2.683196 2.996909 13 H 6.433787 7.296985 6.393995 4.608835 5.255622 14 H 7.521402 7.849298 6.704446 5.319731 6.299286 15 H 6.843518 6.628385 5.421115 4.605064 5.740937 16 H 4.692570 4.246253 3.142975 2.669208 3.775339 17 H 3.509652 2.105127 1.085410 2.500189 3.198430 18 C 3.761421 2.508338 1.482151 2.892427 3.510424 19 C 5.067397 3.696682 2.494400 3.795020 4.658260 20 C 6.127756 4.878248 3.778894 4.876068 5.711573 21 C 6.167973 5.167948 4.291704 5.216411 5.856011 22 C 5.148343 4.399588 3.792024 4.595202 4.987472 23 C 3.829760 3.042538 2.519369 3.429898 3.738865 24 H 3.151428 2.802515 2.736192 3.348917 3.294240 25 H 5.561185 5.072074 4.659947 5.276138 5.495818 26 H 7.174264 6.228509 5.375068 6.220553 6.854135 27 H 7.114577 5.798036 4.639075 5.709178 6.635488 28 H 5.441129 3.957630 2.691796 4.001892 4.970662 29 H 2.436380 1.080371 2.140140 3.281365 3.027764 30 H 2.426996 1.080402 2.148352 3.492357 3.164649 6 7 8 9 10 6 C 0.000000 7 C 1.399744 0.000000 8 C 2.418457 1.387714 0.000000 9 C 2.794225 2.408650 1.391432 0.000000 10 C 2.417226 2.781299 2.409089 1.392699 0.000000 11 C 1.403061 2.417608 2.786189 2.411901 1.387194 12 H 2.151524 3.396347 3.868510 3.395738 2.150205 13 H 3.397009 3.864699 3.391816 2.150673 1.083401 14 H 3.877513 3.390152 2.149659 1.083289 2.150661 15 H 3.397945 2.142535 1.083277 2.149888 3.392191 16 H 2.145237 1.081767 2.149766 3.392287 3.863018 17 H 3.184952 3.107285 4.390485 5.428486 5.475312 18 C 3.481549 3.844557 4.926655 5.584817 5.342194 19 C 3.938372 3.866754 4.678682 5.424885 5.474187 20 C 4.845349 4.812952 5.361667 5.887790 5.910630 21 C 5.302029 5.592790 6.166160 6.453155 6.199973 22 C 4.962020 5.569422 6.346186 6.574495 6.068032 23 C 4.082938 4.776934 5.781303 6.163558 5.644138 24 H 4.254300 5.175409 6.268766 6.577857 5.883935 25 H 5.680711 6.433907 7.179631 7.258413 6.599986 26 H 6.204700 6.470371 6.895717 7.064058 6.817683 27 H 5.500905 5.235861 5.570713 6.122552 6.345465 28 H 4.022926 3.591085 4.350359 5.316597 5.614841 29 H 4.586792 5.007859 6.390831 7.262261 6.984328 30 H 4.810790 5.501619 6.832628 7.494356 7.008324 11 12 13 14 15 11 C 0.000000 12 H 1.082352 0.000000 13 H 2.140331 2.472336 0.000000 14 H 3.392401 4.290078 2.478448 0.000000 15 H 3.869465 4.951781 4.288787 2.478042 0.000000 16 H 3.394576 4.284537 4.946412 4.288105 2.474678 17 H 4.516569 4.994702 6.486509 6.415958 4.798012 18 C 4.363704 4.595022 6.170115 6.541205 5.521734 19 C 4.798454 5.250608 6.323632 6.247519 5.063045 20 C 5.415199 5.800657 6.609857 6.573481 5.719379 21 C 5.625053 5.767102 6.737510 7.148098 6.685157 22 C 5.244646 5.161849 6.576139 7.391903 7.030352 23 C 4.606270 4.536309 6.288419 7.103387 6.508017 24 H 4.698012 4.413948 6.468382 7.564930 7.083722 25 H 5.772957 5.508700 6.968789 8.050001 7.925876 26 H 6.381218 6.493098 7.241624 7.650374 7.375487 27 H 6.051498 6.549002 7.031421 6.670466 5.748875 28 H 5.051257 5.672699 6.554369 6.095659 4.533048 29 H 5.749995 5.842470 7.886028 8.320665 6.931379 30 H 5.718906 5.600038 7.786409 8.553961 7.503199 16 17 18 19 20 16 H 0.000000 17 H 2.429302 0.000000 18 C 3.686155 2.179422 0.000000 19 C 3.647402 2.658950 1.398434 0.000000 20 C 4.774670 4.046530 2.427629 1.390468 0.000000 21 C 5.717702 4.847254 2.809840 2.410247 1.390362 22 C 5.738140 4.601814 2.424742 2.772775 2.402910 23 C 4.842450 3.449307 1.400517 2.402018 2.777886 24 H 5.277943 3.794163 2.153220 3.387365 3.861694 25 H 6.686345 5.553069 3.402457 3.856589 3.386916 26 H 6.654596 5.911376 3.893231 3.393548 2.151084 27 H 5.162659 4.717264 3.404922 2.145488 1.083783 28 H 3.138802 2.401284 2.149416 1.084719 2.144821 29 H 4.467122 2.424590 3.474128 4.526838 5.788503 30 H 5.199289 3.053888 2.757128 4.036722 5.012169 21 22 23 24 25 21 C 0.000000 22 C 1.392704 0.000000 23 C 2.413389 1.388479 0.000000 24 H 3.392027 2.142598 1.084024 0.000000 25 H 2.150179 1.083859 2.142408 2.459844 0.000000 26 H 1.083391 2.152985 3.395390 4.285657 2.480838 27 H 2.149168 3.387967 3.861646 4.945435 4.286515 28 H 3.390024 3.857476 3.386999 4.286956 4.941300 29 H 6.189973 5.473076 4.120328 3.850695 6.147524 30 H 5.038041 4.087335 2.813058 2.340603 4.584967 26 27 28 29 30 26 H 0.000000 27 H 2.480566 0.000000 28 H 4.285496 2.463991 0.000000 29 H 7.256077 6.639934 4.585026 0.000000 30 H 6.037349 5.999869 4.511553 1.836848 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.669888 3.280502 0.591397 2 6 0 1.897310 2.282803 -0.921070 3 6 0 1.251346 1.080426 -1.109302 4 6 0 -0.616218 1.478601 0.019727 5 7 0 -0.299994 2.510884 0.570496 6 6 0 -1.674030 0.498328 0.030338 7 6 0 -2.076582 -0.117479 -1.160467 8 6 0 -3.093178 -1.062057 -1.152942 9 6 0 -3.719330 -1.405436 0.041255 10 6 0 -3.321210 -0.800910 1.231070 11 6 0 -2.301024 0.139049 1.232993 12 1 0 -1.984260 0.605942 2.156657 13 1 0 -3.804201 -1.067442 2.163506 14 1 0 -4.512680 -2.143060 0.046006 15 1 0 -3.400457 -1.528101 -2.081312 16 1 0 -1.590391 0.159401 -2.086304 17 1 0 0.703922 0.956480 -2.038322 18 6 0 1.704762 -0.176882 -0.468707 19 6 0 1.573798 -1.392757 -1.147024 20 6 0 2.016350 -2.581934 -0.578336 21 6 0 2.593281 -2.579137 0.686674 22 6 0 2.717608 -1.376996 1.378790 23 6 0 2.274029 -0.190182 0.810827 24 1 0 2.357031 0.735023 1.369590 25 1 0 3.155136 -1.365535 2.370348 26 1 0 2.936659 -3.504662 1.133028 27 1 0 1.909988 -3.511628 -1.125092 28 1 0 1.130564 -1.404538 -2.136983 29 1 0 1.728420 3.109075 -1.596312 30 1 0 2.749650 2.366227 -0.262417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5782405 0.3954974 0.2891828 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.5584718570 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.20D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999740 -0.001746 -0.011678 0.019503 Ang= -2.61 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) = -709.467896902 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0042 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 8 -0.000648878 -0.000224477 0.001097580 2 6 -0.000769399 0.000145163 -0.001118759 3 6 0.000022904 -0.000654456 0.000551186 4 6 0.000356350 0.000127237 0.001770451 5 7 0.000345182 0.000053625 -0.001726497 6 6 0.000214902 0.000156866 0.000058218 7 6 -0.000714258 -0.000305867 -0.000424238 8 6 0.000132253 0.000042337 -0.000141348 9 6 -0.000058956 0.000019672 0.000065228 10 6 -0.000124489 -0.000029177 0.000069264 11 6 0.000110089 -0.000014985 -0.000050801 12 1 0.000029084 -0.000005363 -0.000021766 13 1 -0.000017441 0.000009832 0.000002921 14 1 -0.000031187 -0.000004790 -0.000019740 15 1 -0.000017186 -0.000055632 0.000040747 16 1 0.000694375 0.000609977 0.000529714 17 1 0.000255356 0.000140538 -0.000842928 18 6 0.000229490 0.000330996 -0.000421057 19 6 -0.000068128 -0.000063462 0.000042122 20 6 0.000019857 -0.000092251 -0.000043366 21 6 0.000148830 0.000046488 0.000033982 22 6 -0.000087484 0.000038350 -0.000114385 23 6 -0.000010919 -0.000214342 0.000159134 24 1 0.000091895 -0.000160043 0.000143967 25 1 0.000015639 -0.000017898 0.000010647 26 1 -0.000030539 -0.000006485 0.000006604 27 1 -0.000013500 0.000008665 0.000020206 28 1 -0.000009512 -0.000061633 -0.000019243 29 1 0.000070701 0.000056215 0.000204130 30 1 -0.000135033 0.000124901 0.000138024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770451 RMS 0.000396900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955270 RMS 0.000196026 Search for a saddle point. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00359 0.00383 0.01360 0.01559 0.01675 Eigenvalues --- 0.01788 0.01812 0.01966 0.02114 0.02141 Eigenvalues --- 0.02151 0.02168 0.02187 0.02196 0.02199 Eigenvalues --- 0.02203 0.02210 0.02217 0.02217 0.02218 Eigenvalues --- 0.02230 0.02237 0.02686 0.02867 0.03821 Eigenvalues --- 0.04476 0.05012 0.05669 0.06405 0.07894 Eigenvalues --- 0.09845 0.10654 0.12234 0.12300 0.15292 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16776 Eigenvalues --- 0.21518 0.21999 0.22000 0.22000 0.22457 Eigenvalues --- 0.23462 0.23479 0.23762 0.24977 0.33801 Eigenvalues --- 0.34377 0.34426 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35971 0.37839 0.40884 Eigenvalues --- 0.42242 0.42259 0.42448 0.45520 0.46117 Eigenvalues --- 0.46152 0.46493 0.47165 0.47230 0.47434 Eigenvalues --- 0.47869 0.48962 0.84313 0.97744 Eigenvectors required to have negative eigenvalues: D61 R6 D22 R1 D47 1 0.50049 0.33922 -0.28216 0.27472 -0.23332 D34 D48 D32 D33 D21 1 0.22875 -0.22750 0.22507 0.22009 -0.21729 RFO step: Lambda0=2.968796020D-05 Lambda=-7.01794123D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02302649 RMS(Int)= 0.00018320 Iteration 2 RMS(Cart)= 0.00030987 RMS(Int)= 0.00003169 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13566 -0.00046 0.00000 0.01691 0.01691 4.15258 R2 2.34007 0.00087 0.00000 -0.00065 -0.00064 2.33943 R3 2.60372 0.00077 0.00000 -0.00152 -0.00152 2.60220 R4 2.04160 0.00001 0.00000 -0.00003 -0.00003 2.04158 R5 2.04166 -0.00004 0.00000 -0.00017 -0.00017 2.04149 R6 4.19206 -0.00051 0.00000 0.02306 0.02305 4.21511 R7 2.05113 0.00023 0.00000 0.00030 0.00031 2.05143 R8 2.80086 0.00026 0.00000 -0.00064 -0.00064 2.80021 R9 2.29035 0.00096 0.00000 -0.00067 -0.00067 2.28969 R10 2.72541 -0.00000 0.00000 -0.00023 -0.00024 2.72517 R11 2.64513 -0.00009 0.00000 -0.00027 -0.00029 2.64484 R12 2.65140 0.00004 0.00000 0.00064 0.00063 2.65203 R13 2.62240 0.00008 0.00000 0.00050 0.00049 2.62289 R14 2.04424 0.00023 0.00000 0.00039 0.00039 2.04463 R15 2.62943 -0.00010 0.00000 -0.00043 -0.00042 2.62900 R16 2.04710 -0.00002 0.00000 -0.00003 -0.00003 2.04707 R17 2.63182 -0.00007 0.00000 -0.00024 -0.00022 2.63160 R18 2.04712 -0.00003 0.00000 -0.00010 -0.00010 2.04702 R19 2.62142 -0.00020 0.00000 -0.00065 -0.00064 2.62078 R20 2.04733 -0.00002 0.00000 -0.00005 -0.00005 2.04728 R21 2.04535 0.00000 0.00000 -0.00000 -0.00000 2.04534 R22 4.59072 0.00021 0.00000 0.00906 0.00906 4.59978 R23 2.64266 0.00004 0.00000 0.00024 0.00024 2.64290 R24 2.64659 0.00027 0.00000 0.00109 0.00109 2.64768 R25 2.62760 0.00005 0.00000 0.00010 0.00010 2.62770 R26 2.04982 -0.00006 0.00000 -0.00022 -0.00022 2.04960 R27 2.62740 -0.00012 0.00000 -0.00040 -0.00040 2.62700 R28 2.04805 0.00000 0.00000 0.00001 0.00001 2.04806 R29 2.63183 0.00001 0.00000 0.00017 0.00017 2.63200 R30 2.04731 -0.00001 0.00000 -0.00003 -0.00003 2.04728 R31 2.62384 -0.00003 0.00000 -0.00029 -0.00029 2.62356 R32 2.04820 0.00001 0.00000 0.00003 0.00003 2.04823 R33 2.04851 -0.00016 0.00000 -0.00059 -0.00059 2.04792 A1 1.71558 0.00036 0.00000 -0.00192 -0.00192 1.71366 A2 1.80216 -0.00002 0.00000 -0.00065 -0.00066 1.80149 A3 1.56640 0.00014 0.00000 -0.00134 -0.00135 1.56506 A4 1.55674 0.00002 0.00000 -0.00109 -0.00107 1.55567 A5 2.10452 -0.00009 0.00000 -0.00187 -0.00187 2.10265 A6 2.11827 0.00008 0.00000 0.00311 0.00310 2.12137 A7 2.03231 -0.00002 0.00000 -0.00048 -0.00049 2.03182 A8 1.74013 0.00011 0.00000 -0.00106 -0.00107 1.73906 A9 2.04096 0.00000 0.00000 -0.00170 -0.00174 2.03923 A10 2.13863 0.00024 0.00000 0.00788 0.00785 2.14648 A11 1.60232 -0.00030 0.00000 -0.01372 -0.01376 1.58856 A12 1.76179 -0.00003 0.00000 -0.00446 -0.00442 1.75737 A13 2.01236 -0.00017 0.00000 0.00191 0.00179 2.01415 A14 1.73605 0.00030 0.00000 -0.00452 -0.00453 1.73153 A15 2.09350 0.00005 0.00000 0.00432 0.00429 2.09779 A16 2.44484 -0.00036 0.00000 -0.00000 0.00003 2.44486 A17 2.40590 -0.00080 0.00000 0.00639 0.00638 2.41229 A18 2.09868 0.00010 0.00000 0.00411 0.00400 2.10268 A19 2.10380 -0.00015 0.00000 -0.00365 -0.00356 2.10023 A20 2.08064 0.00005 0.00000 -0.00043 -0.00042 2.08023 A21 2.10078 -0.00011 0.00000 -0.00070 -0.00069 2.10010 A22 2.07858 0.00033 0.00000 0.00577 0.00567 2.08425 A23 2.10378 -0.00022 0.00000 -0.00503 -0.00495 2.09883 A24 2.09704 0.00004 0.00000 0.00101 0.00099 2.09803 A25 2.08977 -0.00004 0.00000 -0.00085 -0.00084 2.08892 A26 2.09636 0.00001 0.00000 -0.00015 -0.00014 2.09623 A27 2.09147 0.00001 0.00000 -0.00044 -0.00043 2.09104 A28 2.09597 0.00001 0.00000 0.00020 0.00020 2.09617 A29 2.09574 -0.00003 0.00000 0.00024 0.00023 2.09598 A30 2.10080 0.00001 0.00000 -0.00023 -0.00023 2.10058 A31 2.09561 0.00001 0.00000 0.00042 0.00042 2.09603 A32 2.08675 -0.00001 0.00000 -0.00018 -0.00018 2.08657 A33 2.09552 0.00000 0.00000 0.00080 0.00077 2.09629 A34 2.08317 0.00003 0.00000 -0.00030 -0.00029 2.08288 A35 2.10448 -0.00004 0.00000 -0.00049 -0.00048 2.10400 A36 2.08466 -0.00066 0.00000 0.00085 0.00065 2.08530 A37 2.13022 0.00048 0.00000 0.00906 0.00885 2.13907 A38 2.09355 -0.00021 0.00000 -0.00094 -0.00094 2.09260 A39 2.12618 0.00050 0.00000 0.00259 0.00259 2.12878 A40 2.06345 -0.00029 0.00000 -0.00165 -0.00165 2.06179 A41 2.11227 0.00016 0.00000 0.00108 0.00108 2.11335 A42 2.08334 -0.00007 0.00000 -0.00041 -0.00041 2.08293 A43 2.08751 -0.00009 0.00000 -0.00066 -0.00066 2.08685 A44 2.09724 0.00003 0.00000 0.00010 0.00010 2.09734 A45 2.08987 -0.00003 0.00000 -0.00013 -0.00013 2.08974 A46 2.09607 -0.00001 0.00000 0.00003 0.00003 2.09610 A47 2.08396 -0.00005 0.00000 -0.00050 -0.00050 2.08346 A48 2.09977 0.00004 0.00000 0.00042 0.00042 2.10019 A49 2.09943 0.00001 0.00000 0.00010 0.00009 2.09952 A50 2.10134 0.00004 0.00000 0.00031 0.00031 2.10165 A51 2.09417 -0.00004 0.00000 -0.00033 -0.00033 2.09383 A52 2.08765 0.00001 0.00000 0.00003 0.00003 2.08767 A53 2.10795 0.00011 0.00000 0.00072 0.00072 2.10867 A54 2.08741 0.00011 0.00000 0.00109 0.00109 2.08850 A55 2.08773 -0.00022 0.00000 -0.00183 -0.00183 2.08590 D1 -0.19482 -0.00012 0.00000 -0.00715 -0.00716 -0.20198 D2 1.92475 -0.00018 0.00000 -0.00954 -0.00956 1.91519 D3 -2.32601 -0.00021 0.00000 -0.00999 -0.01000 -2.33601 D4 0.05781 -0.00006 0.00000 0.00190 0.00190 0.05971 D5 0.17742 0.00019 0.00000 0.00598 0.00597 0.18339 D6 1.87128 -0.00009 0.00000 -0.01071 -0.01074 1.86054 D7 -1.73764 0.00005 0.00000 0.00913 0.00911 -1.72853 D8 -1.52775 0.00006 0.00000 0.00859 0.00860 -1.51915 D9 0.16611 -0.00022 0.00000 -0.00810 -0.00812 0.15800 D10 2.84037 -0.00007 0.00000 0.01174 0.01174 2.85211 D11 1.87526 0.00022 0.00000 0.00522 0.00522 1.88048 D12 -2.71407 -0.00006 0.00000 -0.01147 -0.01149 -2.72556 D13 -0.03981 0.00008 0.00000 0.00837 0.00836 -0.03144 D14 -0.18662 -0.00021 0.00000 -0.00669 -0.00670 -0.19332 D15 3.06965 -0.00014 0.00000 -0.00523 -0.00526 3.06439 D16 -2.24131 -0.00016 0.00000 -0.00194 -0.00198 -2.24328 D17 1.01496 -0.00009 0.00000 -0.00048 -0.00054 1.01442 D18 2.01372 0.00008 0.00000 -0.00015 -0.00018 2.01354 D19 -1.01320 0.00015 0.00000 0.00131 0.00125 -1.01195 D20 -2.27880 -0.00002 0.00000 -0.01153 -0.01157 -2.29038 D21 -0.50138 -0.00005 0.00000 -0.02018 -0.02019 -0.52157 D22 1.29634 -0.00026 0.00000 -0.03164 -0.03165 1.26470 D23 -2.53559 -0.00003 0.00000 -0.03529 -0.03532 -2.57091 D24 0.60140 -0.00007 0.00000 -0.03666 -0.03669 0.56471 D25 1.84373 -0.00024 0.00000 -0.03399 -0.03400 1.80973 D26 -1.30246 -0.00029 0.00000 -0.03537 -0.03537 -1.33783 D27 0.14569 0.00015 0.00000 -0.01667 -0.01663 0.12906 D28 -3.00051 0.00011 0.00000 -0.01804 -0.01800 -3.01851 D29 0.04802 0.00018 0.00000 0.00147 0.00146 0.04948 D30 3.03450 0.00015 0.00000 -0.00012 -0.00011 3.03439 D31 -0.80039 -0.00016 0.00000 0.01243 0.01245 -0.78794 D32 2.32842 -0.00015 0.00000 0.01468 0.01471 2.34313 D33 2.51799 -0.00013 0.00000 0.01483 0.01482 2.53281 D34 -0.63638 -0.00012 0.00000 0.01708 0.01708 -0.61930 D35 3.14041 -0.00004 0.00000 0.00260 0.00262 -3.14016 D36 -0.01031 -0.00005 0.00000 0.00683 0.00687 -0.00344 D37 0.01143 -0.00006 0.00000 0.00040 0.00040 0.01183 D38 -3.13929 -0.00006 0.00000 0.00463 0.00466 -3.13463 D39 3.13694 0.00003 0.00000 -0.00249 -0.00250 3.13443 D40 0.00119 0.00001 0.00000 -0.00237 -0.00238 -0.00119 D41 -0.01731 0.00005 0.00000 -0.00023 -0.00023 -0.01754 D42 3.13013 0.00002 0.00000 -0.00011 -0.00011 3.13002 D43 -0.00151 0.00003 0.00000 0.00005 0.00004 -0.00147 D44 3.13547 0.00004 0.00000 0.00199 0.00199 3.13746 D45 -3.13384 0.00003 0.00000 -0.00430 -0.00431 -3.13815 D46 0.00314 0.00005 0.00000 -0.00236 -0.00236 0.00078 D47 0.48904 -0.00016 0.00000 -0.02796 -0.02792 0.46112 D48 -2.66169 -0.00016 0.00000 -0.02370 -0.02365 -2.68534 D49 -0.00267 0.00001 0.00000 -0.00067 -0.00067 -0.00334 D50 -3.14140 -0.00001 0.00000 -0.00032 -0.00031 3.14147 D51 -3.13963 -0.00001 0.00000 -0.00263 -0.00263 3.14093 D52 0.00482 -0.00002 0.00000 -0.00227 -0.00227 0.00256 D53 -0.00328 -0.00002 0.00000 0.00085 0.00085 -0.00243 D54 -3.13858 -0.00001 0.00000 0.00045 0.00044 -3.13813 D55 3.13545 -0.00000 0.00000 0.00049 0.00050 3.13595 D56 0.00016 -0.00000 0.00000 0.00009 0.00009 0.00024 D57 0.01334 -0.00001 0.00000 -0.00040 -0.00040 0.01294 D58 -3.13418 0.00001 0.00000 -0.00052 -0.00052 -3.13470 D59 -3.13452 -0.00001 0.00000 0.00001 0.00001 -3.13451 D60 0.00115 0.00001 0.00000 -0.00011 -0.00011 0.00104 D61 -0.04041 0.00018 0.00000 0.04914 0.04917 0.00876 D62 3.11870 0.00002 0.00000 0.00181 0.00181 3.12051 D63 -0.01008 -0.00000 0.00000 0.00094 0.00094 -0.00913 D64 -0.01846 0.00006 0.00000 0.00312 0.00312 -0.01534 D65 3.13595 0.00004 0.00000 0.00225 0.00225 3.13820 D66 -3.11735 -0.00003 0.00000 -0.00239 -0.00239 -3.11974 D67 0.03873 -0.00002 0.00000 -0.00055 -0.00055 0.03818 D68 0.01972 -0.00007 0.00000 -0.00374 -0.00374 0.01598 D69 -3.10739 -0.00006 0.00000 -0.00190 -0.00189 -3.10928 D70 0.00638 -0.00001 0.00000 -0.00046 -0.00046 0.00591 D71 -3.13511 -0.00001 0.00000 -0.00040 -0.00040 -3.13551 D72 3.13512 0.00001 0.00000 0.00041 0.00041 3.13553 D73 -0.00637 0.00002 0.00000 0.00047 0.00047 -0.00590 D74 0.00488 -0.00003 0.00000 -0.00162 -0.00162 0.00325 D75 3.13893 0.00001 0.00000 0.00080 0.00080 3.13972 D76 -3.13683 -0.00003 0.00000 -0.00168 -0.00168 -3.13851 D77 -0.00278 0.00001 0.00000 0.00074 0.00074 -0.00204 D78 -0.00359 0.00002 0.00000 0.00101 0.00101 -0.00258 D79 3.12892 0.00003 0.00000 0.00177 0.00177 3.13069 D80 -3.13764 -0.00002 0.00000 -0.00141 -0.00141 -3.13905 D81 -0.00513 -0.00001 0.00000 -0.00065 -0.00065 -0.00578 D82 -0.00895 0.00002 0.00000 0.00171 0.00171 -0.00724 D83 3.11815 0.00002 0.00000 -0.00011 -0.00011 3.11805 D84 -3.14150 0.00001 0.00000 0.00095 0.00095 -3.14055 D85 -0.01439 0.00001 0.00000 -0.00087 -0.00086 -0.01526 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.089131 0.001800 NO RMS Displacement 0.023124 0.001200 NO Predicted change in Energy=-2.034283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.023504 0.045689 0.037630 2 6 0 -0.009531 0.018483 2.234866 3 6 0 1.332957 0.005809 2.541069 4 6 0 2.180795 0.426182 0.521223 5 7 0 1.177408 0.285805 -0.143308 6 6 0 3.601877 0.605815 0.354168 7 6 0 4.325042 1.409658 1.242827 8 6 0 5.692423 1.581791 1.078155 9 6 0 6.355486 0.954426 0.028288 10 6 0 5.643933 0.148408 -0.856762 11 6 0 4.278682 -0.034395 -0.695393 12 1 0 3.723653 -0.665248 -1.377632 13 1 0 6.156171 -0.344914 -1.674038 14 1 0 7.422674 1.090052 -0.098671 15 1 0 6.241292 2.209331 1.769814 16 1 0 3.808070 1.899779 2.057190 17 1 0 1.755372 0.926543 2.931299 18 6 0 2.067870 -1.231095 2.895657 19 6 0 3.127831 -1.175379 3.806347 20 6 0 3.818256 -2.324502 4.175636 21 6 0 3.465868 -3.555532 3.634434 22 6 0 2.419326 -3.624521 2.717991 23 6 0 1.731104 -2.476541 2.349290 24 1 0 0.933687 -2.543671 1.618498 25 1 0 2.143108 -4.577786 2.282356 26 1 0 4.003116 -4.452250 3.918972 27 1 0 4.632602 -2.256859 4.887577 28 1 0 3.407268 -0.220839 4.238932 29 1 0 -0.564764 0.945202 2.243669 30 1 0 -0.592402 -0.890781 2.210970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.197449 0.000000 3 C 2.847593 1.377024 0.000000 4 C 2.288575 2.810751 2.230543 0.000000 5 N 1.237976 2.671328 2.703419 1.211649 0.000000 6 C 3.682027 4.113909 3.207887 1.442098 2.495584 7 C 4.714103 4.659188 3.550887 2.466928 3.618289 8 C 6.009502 6.024465 4.860944 3.738600 4.853546 9 C 6.443401 6.801354 5.695590 4.236753 5.223887 10 C 5.738495 6.444897 5.490910 3.737555 4.525233 11 C 4.364921 5.194033 4.376482 2.468484 3.166264 12 H 4.068118 5.239684 4.639176 2.679044 2.985200 13 H 6.424232 7.309409 6.415101 4.606231 5.246810 14 H 7.520295 7.863290 6.725211 5.319989 6.296996 15 H 6.850509 6.639945 5.435264 4.607193 5.744816 16 H 4.711394 4.259686 3.153958 2.679311 3.790447 17 H 3.509078 2.103443 1.085571 2.497962 3.193399 18 C 3.764617 2.512705 1.481809 2.897801 3.511298 19 C 5.062128 3.706467 2.493532 3.775435 4.641010 20 C 6.123726 4.889593 3.778739 4.858217 5.695705 21 C 6.171022 5.177913 4.292774 5.215126 5.853568 22 C 5.159670 4.405024 3.793520 4.614204 5.002003 23 C 3.845006 3.044347 2.521381 3.459747 3.761672 24 H 3.181218 2.798965 2.740511 3.402839 3.342049 25 H 5.577591 5.075608 4.661825 5.304969 5.520048 26 H 7.177043 6.238991 5.376119 6.218090 6.850979 27 H 7.106549 5.810633 4.638256 5.681118 6.611604 28 H 5.430670 3.968384 2.690144 3.967900 4.942974 29 H 2.443091 1.080355 2.138282 3.282422 3.027808 30 H 2.433932 1.080311 2.149383 3.504320 3.171624 6 7 8 9 10 6 C 0.000000 7 C 1.399588 0.000000 8 C 2.418071 1.387975 0.000000 9 C 2.794654 2.409366 1.391208 0.000000 10 C 2.417760 2.781815 2.408493 1.392583 0.000000 11 C 1.403393 2.417465 2.784994 2.411348 1.386855 12 H 2.151641 3.396131 3.867315 3.395070 2.149608 13 H 3.397340 3.865185 3.391433 2.150796 1.083372 14 H 3.877891 3.390736 2.149534 1.083237 2.150655 15 H 3.397327 2.142243 1.083262 2.149591 3.391628 16 H 2.148754 1.081973 2.147186 3.391086 3.863781 17 H 3.186542 3.112482 4.400439 5.439605 5.484141 18 C 3.490928 3.847110 4.934878 5.601961 5.363945 19 C 3.913427 3.832410 4.649962 5.406251 5.461480 20 C 4.820497 4.775160 5.325975 5.864248 5.896898 21 C 5.300515 5.577731 6.155014 6.457082 6.215624 22 C 4.988168 5.581292 6.364582 6.610190 6.116530 23 C 4.120828 4.801596 5.811875 6.208341 5.699066 24 H 4.317062 5.222186 6.321152 6.645401 5.963272 25 H 5.719757 6.456852 7.210278 7.309604 6.666839 26 H 6.201035 6.451927 6.879945 7.064220 6.831249 27 H 5.459770 5.179010 5.510911 6.073991 6.309162 28 H 3.976509 3.532347 4.296733 5.272832 5.577195 29 H 4.587624 5.012744 6.396565 7.266214 6.985375 30 H 4.824882 5.514579 6.848058 7.512792 7.027287 11 12 13 14 15 11 C 0.000000 12 H 1.082350 0.000000 13 H 2.139891 2.471359 0.000000 14 H 3.391924 4.289473 2.478899 0.000000 15 H 3.868254 4.950568 4.288535 2.477839 0.000000 16 H 3.396943 4.287714 4.947149 4.285878 2.469610 17 H 4.521437 4.997481 6.495596 6.428512 4.808125 18 C 4.383540 4.617661 6.195291 6.559547 5.524627 19 C 4.784555 5.242983 6.316259 6.231133 5.029648 20 C 5.402176 5.796625 6.603280 6.551390 5.675801 21 C 5.639723 5.791460 6.762076 7.153589 6.664340 22 C 5.291257 5.218495 6.633984 7.429284 7.038486 23 C 4.660936 4.597932 6.349190 7.148921 6.529547 24 H 4.779074 4.504351 6.553599 7.632795 7.126330 25 H 5.836956 5.585837 7.048044 8.103548 7.944983 26 H 6.394196 6.517169 7.265509 7.651924 7.348807 27 H 6.019482 6.527806 7.002256 6.621856 5.679364 28 H 5.014149 5.642994 6.521892 6.054479 4.475931 29 H 5.749492 5.839339 7.885669 8.325064 6.938656 30 H 5.736532 5.617584 7.806054 8.573190 7.516959 16 17 18 19 20 16 H 0.000000 17 H 2.434097 0.000000 18 C 3.678818 2.180441 0.000000 19 C 3.602620 2.658463 1.398563 0.000000 20 C 4.725725 4.046376 2.428526 1.390520 0.000000 21 C 5.689045 4.848628 2.811263 2.410177 1.390148 22 C 5.734384 4.604184 2.425608 2.772146 2.402453 23 C 4.852968 3.452579 1.401094 2.401433 2.777563 24 H 5.310252 3.800131 2.154149 3.387207 3.861052 25 H 6.691909 5.555996 3.403254 3.855982 3.386432 26 H 6.622126 5.912636 3.894636 3.393625 2.151130 27 H 5.095938 4.715879 3.405552 2.145459 1.083787 28 H 3.068821 2.398989 2.149184 1.084602 2.144369 29 H 4.479695 2.419962 3.477372 4.535866 5.799511 30 H 5.212967 3.055091 2.767970 4.057876 5.036802 21 22 23 24 25 21 C 0.000000 22 C 1.392795 0.000000 23 C 2.413550 1.388326 0.000000 24 H 3.391136 2.141085 1.083714 0.000000 25 H 2.150073 1.083877 2.142301 2.457850 0.000000 26 H 1.083374 2.153110 3.395492 4.284419 2.480707 27 H 2.148997 3.387653 3.861327 4.944806 4.286194 28 H 3.389548 3.856727 3.386512 4.287286 4.940575 29 H 6.199744 5.478334 4.121952 3.848172 6.151216 30 H 5.059319 4.098892 2.816461 2.326374 4.591527 26 27 28 29 30 26 H 0.000000 27 H 2.480764 0.000000 28 H 4.285119 2.463242 0.000000 29 H 7.266681 6.652522 4.595407 0.000000 30 H 6.059713 6.027525 4.534183 1.836481 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.676995 3.278135 0.594198 2 6 0 1.910125 2.281841 -0.927502 3 6 0 1.268830 1.077521 -1.113378 4 6 0 -0.612276 1.477684 0.016503 5 7 0 -0.291894 2.507978 0.567814 6 6 0 -1.673786 0.501600 0.026739 7 6 0 -2.071019 -0.127532 -1.158692 8 6 0 -3.094209 -1.065288 -1.145579 9 6 0 -3.732178 -1.388552 0.047717 10 6 0 -3.338795 -0.771129 1.232337 11 6 0 -2.312750 0.161924 1.229177 12 1 0 -2.000166 0.639031 2.149036 13 1 0 -3.830249 -1.021741 2.164733 14 1 0 -4.530588 -2.120587 0.055942 15 1 0 -3.395913 -1.543082 -2.069778 16 1 0 -1.576503 0.126777 -2.086833 17 1 0 0.711243 0.956570 -2.036921 18 6 0 1.713544 -0.181006 -0.469873 19 6 0 1.543619 -1.400749 -1.132694 20 6 0 1.974344 -2.593702 -0.562709 21 6 0 2.579363 -2.591580 0.688874 22 6 0 2.745348 -1.385488 1.365387 23 6 0 2.314250 -0.195020 0.795836 24 1 0 2.430768 0.732258 1.344486 25 1 0 3.206656 -1.373863 2.346125 26 1 0 2.914379 -3.519681 1.136190 27 1 0 1.836683 -3.525818 -1.098250 28 1 0 1.077928 -1.413036 -2.112155 29 1 0 1.732945 3.106775 -1.602230 30 1 0 2.763656 2.372337 -0.271479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5789134 0.3944477 0.2882136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1089.8751934078 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.23D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.001482 -0.000781 0.002288 Ang= 0.32 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) = -709.467924387 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0042 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 8 -0.000023251 -0.000085704 0.000084722 2 6 0.000181040 0.000007390 -0.000198841 3 6 -0.000714153 -0.000430287 0.000713168 4 6 0.000307729 0.000338073 0.000214382 5 7 -0.000112365 -0.000064978 -0.000146024 6 6 0.000002357 0.000023415 -0.000080339 7 6 -0.000257834 -0.000229327 -0.000036068 8 6 0.000130185 -0.000031645 -0.000061454 9 6 0.000009620 0.000072614 0.000090084 10 6 -0.000088861 -0.000029427 -0.000015009 11 6 0.000073274 -0.000051605 -0.000065487 12 1 0.000001214 0.000007318 0.000003540 13 1 0.000010309 0.000007938 -0.000007170 14 1 0.000004160 -0.000008881 -0.000010956 15 1 -0.000010707 0.000002406 0.000004760 16 1 0.000216538 0.000434287 0.000109280 17 1 0.000363620 -0.000159364 -0.000628954 18 6 -0.000165023 0.000008529 -0.000158014 19 6 -0.000003778 -0.000020461 0.000076974 20 6 0.000029367 0.000030248 -0.000021966 21 6 -0.000028616 -0.000007542 0.000072521 22 6 -0.000014506 0.000015853 -0.000012391 23 6 0.000132234 0.000129291 -0.000043234 24 1 -0.000050291 -0.000034025 0.000021926 25 1 -0.000009828 0.000016250 -0.000009154 26 1 0.000015242 0.000002534 -0.000023831 27 1 -0.000011077 0.000023307 0.000012572 28 1 0.000012458 -0.000005092 0.000017626 29 1 0.000036275 0.000040717 0.000114404 30 1 -0.000035330 -0.000001831 -0.000017064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714153 RMS 0.000173127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345290 RMS 0.000068874 Search for a saddle point. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00378 0.00390 0.01359 0.01563 0.01677 Eigenvalues --- 0.01788 0.01810 0.01965 0.02114 0.02141 Eigenvalues --- 0.02151 0.02168 0.02187 0.02197 0.02199 Eigenvalues --- 0.02203 0.02211 0.02217 0.02217 0.02218 Eigenvalues --- 0.02230 0.02237 0.02694 0.02867 0.03835 Eigenvalues --- 0.04470 0.05017 0.05645 0.06378 0.07896 Eigenvalues --- 0.09823 0.10653 0.12235 0.12308 0.15308 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16786 Eigenvalues --- 0.21520 0.21999 0.21999 0.22000 0.22461 Eigenvalues --- 0.23463 0.23480 0.23764 0.24976 0.33838 Eigenvalues --- 0.34376 0.34445 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35971 0.37845 0.40891 Eigenvalues --- 0.42243 0.42259 0.42448 0.45526 0.46116 Eigenvalues --- 0.46153 0.46493 0.47165 0.47229 0.47434 Eigenvalues --- 0.47869 0.48963 0.84312 0.97744 Eigenvectors required to have negative eigenvalues: D61 R6 D22 R1 D34 1 -0.49524 -0.35081 0.28371 -0.27004 -0.23213 D47 D48 D33 D32 D21 1 0.22971 0.22543 -0.22418 -0.21369 0.21231 RFO step: Lambda0=1.587443514D-06 Lambda=-1.08260264D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00642760 RMS(Int)= 0.00001473 Iteration 2 RMS(Cart)= 0.00003398 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15258 -0.00005 0.00000 -0.00631 -0.00630 4.14627 R2 2.33943 0.00006 0.00000 0.00059 0.00059 2.34003 R3 2.60220 -0.00018 0.00000 0.00027 0.00027 2.60247 R4 2.04158 0.00002 0.00000 0.00004 0.00004 2.04162 R5 2.04149 0.00002 0.00000 0.00004 0.00004 2.04153 R6 4.21511 0.00007 0.00000 -0.00426 -0.00426 4.21086 R7 2.05143 -0.00002 0.00000 -0.00008 -0.00008 2.05135 R8 2.80021 -0.00020 0.00000 -0.00051 -0.00051 2.79971 R9 2.28969 0.00020 0.00000 0.00057 0.00057 2.29026 R10 2.72517 -0.00001 0.00000 0.00029 0.00029 2.72546 R11 2.64484 0.00002 0.00000 0.00015 0.00015 2.64499 R12 2.65203 0.00007 0.00000 0.00007 0.00007 2.65210 R13 2.62289 0.00010 0.00000 0.00016 0.00016 2.62305 R14 2.04463 0.00014 0.00000 0.00013 0.00013 2.04477 R15 2.62900 -0.00006 0.00000 -0.00010 -0.00010 2.62890 R16 2.04707 -0.00000 0.00000 0.00000 0.00000 2.04707 R17 2.63160 0.00005 0.00000 0.00005 0.00005 2.63165 R18 2.04702 0.00000 0.00000 0.00002 0.00002 2.04704 R19 2.62078 -0.00004 0.00000 -0.00003 -0.00003 2.62075 R20 2.04728 0.00001 0.00000 0.00002 0.00002 2.04729 R21 2.04534 -0.00001 0.00000 -0.00002 -0.00002 2.04532 R22 4.59978 0.00016 0.00000 0.00747 0.00746 4.60724 R23 2.64290 0.00006 0.00000 0.00011 0.00011 2.64301 R24 2.64768 -0.00012 0.00000 -0.00024 -0.00024 2.64745 R25 2.62770 -0.00005 0.00000 -0.00010 -0.00010 2.62761 R26 2.04960 0.00001 0.00000 0.00001 0.00001 2.04961 R27 2.62700 0.00000 0.00000 -0.00001 -0.00001 2.62699 R28 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R29 2.63200 0.00004 0.00000 0.00010 0.00010 2.63210 R30 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R31 2.62356 -0.00002 0.00000 -0.00008 -0.00008 2.62347 R32 2.04823 -0.00001 0.00000 -0.00002 -0.00002 2.04821 R33 2.04792 0.00002 0.00000 0.00006 0.00006 2.04799 A1 1.71366 0.00003 0.00000 0.00126 0.00127 1.71492 A2 1.80149 0.00001 0.00000 -0.00011 -0.00012 1.80138 A3 1.56506 0.00002 0.00000 0.00191 0.00192 1.56697 A4 1.55567 0.00001 0.00000 0.00027 0.00028 1.55594 A5 2.10265 -0.00004 0.00000 -0.00084 -0.00085 2.10180 A6 2.12137 0.00001 0.00000 0.00049 0.00049 2.12187 A7 2.03182 0.00002 0.00000 -0.00016 -0.00016 2.03166 A8 1.73906 0.00007 0.00000 -0.00007 -0.00007 1.73900 A9 2.03923 0.00009 0.00000 0.00022 0.00021 2.03944 A10 2.14648 -0.00000 0.00000 0.00050 0.00050 2.14698 A11 1.58856 -0.00025 0.00000 -0.00236 -0.00236 1.58620 A12 1.75737 0.00004 0.00000 0.00054 0.00054 1.75791 A13 2.01415 -0.00003 0.00000 0.00001 0.00001 2.01417 A14 1.73153 -0.00009 0.00000 0.00034 0.00034 1.73187 A15 2.09779 0.00011 0.00000 0.00021 0.00020 2.09799 A16 2.44486 -0.00003 0.00000 -0.00089 -0.00088 2.44399 A17 2.41229 -0.00003 0.00000 -0.00221 -0.00221 2.41007 A18 2.10268 -0.00003 0.00000 0.00021 0.00021 2.10289 A19 2.10023 0.00002 0.00000 -0.00011 -0.00011 2.10012 A20 2.08023 0.00002 0.00000 -0.00010 -0.00010 2.08013 A21 2.10010 -0.00004 0.00000 0.00002 0.00002 2.10012 A22 2.08425 0.00012 0.00000 0.00015 0.00014 2.08439 A23 2.09883 -0.00008 0.00000 -0.00017 -0.00016 2.09867 A24 2.09803 0.00002 0.00000 -0.00000 -0.00000 2.09803 A25 2.08892 -0.00002 0.00000 -0.00003 -0.00003 2.08890 A26 2.09623 0.00000 0.00000 0.00003 0.00003 2.09626 A27 2.09104 0.00000 0.00000 -0.00001 -0.00001 2.09103 A28 2.09617 0.00001 0.00000 0.00009 0.00009 2.09626 A29 2.09598 -0.00002 0.00000 -0.00008 -0.00008 2.09589 A30 2.10058 0.00002 0.00000 0.00005 0.00005 2.10062 A31 2.09603 -0.00002 0.00000 -0.00012 -0.00012 2.09591 A32 2.08657 0.00000 0.00000 0.00007 0.00007 2.08664 A33 2.09629 -0.00001 0.00000 0.00004 0.00004 2.09633 A34 2.08288 0.00000 0.00000 -0.00004 -0.00004 2.08284 A35 2.10400 0.00001 0.00000 0.00000 0.00000 2.10400 A36 2.08530 -0.00027 0.00000 -0.00603 -0.00604 2.07926 A37 2.13907 0.00035 0.00000 0.00483 0.00481 2.14388 A38 2.09260 -0.00007 0.00000 -0.00026 -0.00026 2.09234 A39 2.12878 0.00005 0.00000 0.00025 0.00025 2.12902 A40 2.06179 0.00002 0.00000 0.00002 0.00002 2.06181 A41 2.11335 0.00001 0.00000 0.00009 0.00009 2.11344 A42 2.08293 0.00002 0.00000 0.00009 0.00009 2.08302 A43 2.08685 -0.00003 0.00000 -0.00019 -0.00019 2.08666 A44 2.09734 -0.00003 0.00000 -0.00010 -0.00010 2.09724 A45 2.08974 -0.00001 0.00000 -0.00010 -0.00010 2.08963 A46 2.09610 0.00004 0.00000 0.00021 0.00021 2.09631 A47 2.08346 -0.00001 0.00000 -0.00004 -0.00004 2.08341 A48 2.10019 0.00001 0.00000 0.00006 0.00006 2.10025 A49 2.09952 -0.00000 0.00000 -0.00002 -0.00002 2.09951 A50 2.10165 0.00002 0.00000 0.00010 0.00010 2.10175 A51 2.09383 0.00001 0.00000 0.00009 0.00009 2.09392 A52 2.08767 -0.00003 0.00000 -0.00019 -0.00019 2.08748 A53 2.10867 -0.00001 0.00000 -0.00007 -0.00007 2.10860 A54 2.08850 0.00003 0.00000 0.00028 0.00028 2.08878 A55 2.08590 -0.00002 0.00000 -0.00019 -0.00019 2.08571 D1 -0.20198 -0.00007 0.00000 -0.00277 -0.00277 -0.20475 D2 1.91519 -0.00010 0.00000 -0.00314 -0.00314 1.91205 D3 -2.33601 -0.00008 0.00000 -0.00334 -0.00334 -2.33935 D4 0.05971 -0.00001 0.00000 0.00042 0.00042 0.06013 D5 0.18339 0.00008 0.00000 0.00277 0.00277 0.18616 D6 1.86054 -0.00016 0.00000 0.00008 0.00008 1.86061 D7 -1.72853 -0.00003 0.00000 0.00193 0.00193 -1.72661 D8 -1.51915 0.00005 0.00000 0.00080 0.00080 -1.51835 D9 0.15800 -0.00018 0.00000 -0.00189 -0.00189 0.15611 D10 2.85211 -0.00005 0.00000 -0.00004 -0.00004 2.85207 D11 1.88048 0.00010 0.00000 0.00318 0.00318 1.88366 D12 -2.72556 -0.00013 0.00000 0.00050 0.00049 -2.72507 D13 -0.03144 -0.00000 0.00000 0.00234 0.00234 -0.02910 D14 -0.19332 -0.00008 0.00000 -0.00296 -0.00296 -0.19627 D15 3.06439 -0.00003 0.00000 -0.00071 -0.00071 3.06367 D16 -2.24328 -0.00012 0.00000 -0.00270 -0.00270 -2.24598 D17 1.01442 -0.00007 0.00000 -0.00045 -0.00045 1.01397 D18 2.01354 -0.00004 0.00000 -0.00226 -0.00226 2.01128 D19 -1.01195 0.00001 0.00000 -0.00001 -0.00001 -1.01196 D20 -2.29038 0.00009 0.00000 0.00716 0.00717 -2.28321 D21 -0.52157 0.00005 0.00000 0.00588 0.00589 -0.51569 D22 1.26470 -0.00004 0.00000 0.00533 0.00534 1.27003 D23 -2.57091 0.00003 0.00000 -0.00600 -0.00600 -2.57691 D24 0.56471 0.00003 0.00000 -0.00573 -0.00573 0.55898 D25 1.80973 -0.00009 0.00000 -0.00653 -0.00653 1.80320 D26 -1.33783 -0.00009 0.00000 -0.00626 -0.00626 -1.34410 D27 0.12906 0.00018 0.00000 -0.00413 -0.00413 0.12493 D28 -3.01851 0.00018 0.00000 -0.00386 -0.00386 -3.02236 D29 0.04948 0.00004 0.00000 0.00128 0.00128 0.05075 D30 3.03439 -0.00002 0.00000 -0.00157 -0.00158 3.03282 D31 -0.78794 -0.00007 0.00000 -0.00781 -0.00781 -0.79576 D32 2.34313 -0.00008 0.00000 -0.00790 -0.00791 2.33522 D33 2.53281 0.00001 0.00000 -0.00453 -0.00453 2.52828 D34 -0.61930 -0.00000 0.00000 -0.00462 -0.00463 -0.62393 D35 -3.14016 -0.00002 0.00000 -0.00023 -0.00024 -3.14040 D36 -0.00344 -0.00005 0.00000 -0.00028 -0.00029 -0.00373 D37 0.01183 -0.00001 0.00000 -0.00014 -0.00015 0.01169 D38 -3.13463 -0.00004 0.00000 -0.00019 -0.00020 -3.13483 D39 3.13443 0.00001 0.00000 -0.00001 -0.00000 3.13443 D40 -0.00119 0.00001 0.00000 0.00018 0.00019 -0.00100 D41 -0.01754 0.00001 0.00000 -0.00010 -0.00010 -0.01764 D42 3.13002 0.00001 0.00000 0.00010 0.00010 3.13012 D43 -0.00147 0.00001 0.00000 0.00027 0.00027 -0.00120 D44 3.13746 -0.00000 0.00000 -0.00005 -0.00005 3.13741 D45 -3.13815 0.00004 0.00000 0.00031 0.00032 -3.13783 D46 0.00078 0.00002 0.00000 -0.00001 -0.00000 0.00078 D47 0.46112 -0.00001 0.00000 0.00566 0.00564 0.46676 D48 -2.68534 -0.00003 0.00000 0.00562 0.00559 -2.67975 D49 -0.00334 0.00000 0.00000 -0.00015 -0.00015 -0.00349 D50 3.14147 -0.00001 0.00000 -0.00020 -0.00020 3.14127 D51 3.14093 0.00001 0.00000 0.00017 0.00018 3.14110 D52 0.00256 0.00001 0.00000 0.00012 0.00012 0.00268 D53 -0.00243 -0.00001 0.00000 -0.00010 -0.00010 -0.00252 D54 -3.13813 -0.00001 0.00000 -0.00014 -0.00014 -3.13827 D55 3.13595 -0.00000 0.00000 -0.00004 -0.00004 3.13590 D56 0.00024 -0.00000 0.00000 -0.00008 -0.00008 0.00016 D57 0.01294 0.00000 0.00000 0.00022 0.00022 0.01316 D58 -3.13470 0.00001 0.00000 0.00002 0.00003 -3.13467 D59 -3.13451 0.00000 0.00000 0.00026 0.00026 -3.13425 D60 0.00104 0.00000 0.00000 0.00006 0.00006 0.00110 D61 0.00876 0.00001 0.00000 -0.01242 -0.01242 -0.00367 D62 3.12051 -0.00000 0.00000 0.00029 0.00029 3.12080 D63 -0.00913 -0.00000 0.00000 0.00038 0.00038 -0.00876 D64 -0.01534 0.00000 0.00000 0.00003 0.00003 -0.01531 D65 3.13820 0.00000 0.00000 0.00012 0.00012 3.13832 D66 -3.11974 0.00001 0.00000 -0.00010 -0.00010 -3.11984 D67 0.03818 -0.00002 0.00000 -0.00113 -0.00113 0.03705 D68 0.01598 0.00000 0.00000 0.00016 0.00016 0.01614 D69 -3.10928 -0.00002 0.00000 -0.00087 -0.00087 -3.11015 D70 0.00591 -0.00001 0.00000 -0.00036 -0.00036 0.00555 D71 -3.13551 0.00000 0.00000 0.00007 0.00007 -3.13544 D72 3.13553 -0.00001 0.00000 -0.00044 -0.00044 3.13508 D73 -0.00590 0.00000 0.00000 -0.00002 -0.00002 -0.00592 D74 0.00325 0.00001 0.00000 0.00049 0.00049 0.00374 D75 3.13972 -0.00001 0.00000 -0.00019 -0.00019 3.13953 D76 -3.13851 -0.00000 0.00000 0.00006 0.00006 -3.13845 D77 -0.00204 -0.00002 0.00000 -0.00062 -0.00062 -0.00266 D78 -0.00258 -0.00001 0.00000 -0.00030 -0.00030 -0.00288 D79 3.13069 -0.00000 0.00000 -0.00002 -0.00002 3.13067 D80 -3.13905 0.00001 0.00000 0.00038 0.00038 -3.13867 D81 -0.00578 0.00001 0.00000 0.00066 0.00066 -0.00512 D82 -0.00724 -0.00000 0.00000 -0.00003 -0.00003 -0.00727 D83 3.11805 0.00003 0.00000 0.00100 0.00100 3.11905 D84 -3.14055 -0.00001 0.00000 -0.00031 -0.00031 -3.14085 D85 -0.01526 0.00002 0.00000 0.00073 0.00073 -0.01453 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.024134 0.001800 NO RMS Displacement 0.006439 0.001200 NO Predicted change in Energy=-4.624467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.022613 0.044271 0.039775 2 6 0 -0.009439 0.018725 2.233699 3 6 0 1.333104 0.004517 2.540241 4 6 0 2.180740 0.427821 0.523411 5 7 0 1.178089 0.286043 -0.142487 6 6 0 3.601996 0.607743 0.356813 7 6 0 4.323749 1.417580 1.241292 8 6 0 5.691282 1.589571 1.077035 9 6 0 6.355806 0.956412 0.031648 10 6 0 5.645680 0.144574 -0.849259 11 6 0 4.280436 -0.038360 -0.688123 12 1 0 3.726578 -0.673716 -1.367110 13 1 0 6.159161 -0.353135 -1.663100 14 1 0 7.423021 1.092019 -0.095180 15 1 0 6.238966 2.221780 1.765373 16 1 0 3.805688 1.912551 2.052115 17 1 0 1.756815 0.924825 2.929948 18 6 0 2.067328 -1.232820 2.893619 19 6 0 3.131784 -1.176918 3.799132 20 6 0 3.822370 -2.326231 4.167339 21 6 0 3.465319 -3.557819 3.630493 22 6 0 2.414335 -3.626928 2.719075 23 6 0 1.726130 -2.478691 2.351306 24 1 0 0.924587 -2.546441 1.625049 25 1 0 2.134343 -4.580582 2.286743 26 1 0 4.002705 -4.454789 3.913966 27 1 0 4.640158 -2.258223 4.875288 28 1 0 3.414698 -0.222024 4.228673 29 1 0 -0.563118 0.946386 2.243694 30 1 0 -0.594024 -0.889482 2.210588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.194113 0.000000 3 C 2.844623 1.377167 0.000000 4 C 2.288182 2.808795 2.228290 0.000000 5 N 1.238288 2.669821 2.701910 1.211953 0.000000 6 C 3.681821 4.112433 3.206105 1.442254 2.495620 7 C 4.713861 4.660277 3.553586 2.467279 3.618066 8 C 6.009364 6.025251 4.862827 3.738993 4.853383 9 C 6.443314 6.800340 5.694443 4.237029 5.223837 10 C 5.738465 6.442114 5.486952 3.737681 4.525363 11 C 4.364962 5.190696 4.371606 2.468575 3.166625 12 H 4.068324 5.234798 4.632074 2.679005 2.985906 13 H 6.424332 7.305816 6.409900 4.606361 5.247084 14 H 7.520203 7.862385 6.724224 5.320275 6.296905 15 H 6.850300 6.641938 5.439132 4.607598 5.744518 16 H 4.711250 4.263184 3.161097 2.679891 3.790262 17 H 3.506399 2.103671 1.085527 2.493621 3.191054 18 C 3.760749 2.512930 1.481541 2.896287 3.509363 19 C 5.057103 3.707751 2.493160 3.769618 4.636113 20 C 6.118820 4.890862 3.778396 4.853655 5.691292 21 C 6.167169 5.178478 4.292462 5.214348 5.851673 22 C 5.157040 4.404662 3.793208 4.616979 5.002818 23 C 3.842735 3.043536 2.521207 3.463478 3.763391 24 H 3.181520 2.796951 2.740775 3.411417 3.348345 25 H 5.575893 5.074666 4.661478 5.309953 5.522647 26 H 7.173150 6.239625 5.375807 6.217339 6.848997 27 H 7.101063 5.812163 4.637785 5.674717 6.605853 28 H 5.425208 3.970213 2.689824 3.959030 4.936354 29 H 2.441970 1.080377 2.137923 3.279792 3.026832 30 H 2.431221 1.080330 2.149820 3.504450 3.171625 6 7 8 9 10 6 C 0.000000 7 C 1.399667 0.000000 8 C 2.418227 1.388059 0.000000 9 C 2.794776 2.409392 1.391156 0.000000 10 C 2.417805 2.781807 2.408465 1.392608 0.000000 11 C 1.403431 2.417494 2.785036 2.411390 1.386839 12 H 2.151642 3.396158 3.867346 3.395096 2.149586 13 H 3.397415 3.865185 3.391364 2.150756 1.083381 14 H 3.878022 3.390816 2.149550 1.083246 2.150634 15 H 3.397465 2.142301 1.083262 2.149561 3.391619 16 H 2.148968 1.082043 2.147222 3.391105 3.863843 17 H 3.182178 3.111835 4.399455 5.436163 5.478546 18 C 3.489736 3.853082 4.939525 5.601309 5.358260 19 C 3.905851 3.833373 4.649119 5.398088 5.447344 20 C 4.814236 4.777997 5.326942 5.856448 5.881802 21 C 5.299770 5.585676 6.162035 6.456383 6.207243 22 C 4.992319 5.592563 6.375463 6.615472 6.115458 23 C 4.125887 4.812555 5.822109 6.214069 5.699825 24 H 4.327334 5.235937 6.334690 6.656354 5.970970 25 H 5.726897 6.470272 7.223988 7.318778 6.670165 26 H 6.200252 6.459952 6.887217 7.063326 6.822156 27 H 5.450519 5.178569 5.507913 6.061203 6.289273 28 H 3.964201 3.526914 4.289235 5.258693 5.558513 29 H 4.585103 5.010819 6.394709 7.263936 6.982724 30 H 4.825427 5.517840 6.850964 7.513670 7.026083 11 12 13 14 15 11 C 0.000000 12 H 1.082339 0.000000 13 H 2.139923 2.471405 0.000000 14 H 3.391929 4.289442 2.478747 0.000000 15 H 3.868296 4.950600 4.288471 2.477903 0.000000 16 H 3.397108 4.287905 4.947220 4.285936 2.469551 17 H 4.515177 4.989990 6.489216 6.425359 4.809159 18 C 4.376466 4.606464 6.187134 6.559058 5.532609 19 C 4.769819 5.224657 6.299175 6.223219 5.034075 20 C 5.386992 5.776686 6.583898 6.543561 5.682762 21 C 5.630404 5.776014 6.748993 7.152974 6.676493 22 C 5.288587 5.209640 6.629095 7.434744 7.052995 23 C 4.660238 4.591987 6.347063 7.154707 6.542433 24 H 4.785703 4.506802 6.559214 7.643770 7.141306 25 H 5.838435 5.581170 7.047818 8.113081 7.961903 26 H 6.384450 6.500963 7.251037 7.651071 7.361650 27 H 6.000728 6.504831 6.977625 6.608631 5.683150 28 H 4.995810 5.622640 6.500943 6.040618 4.473982 29 H 5.746763 5.836447 7.882945 8.322857 6.937129 30 H 5.734744 5.613740 7.803758 8.574142 7.521164 16 17 18 19 20 16 H 0.000000 17 H 2.438047 0.000000 18 C 3.690987 2.180177 0.000000 19 C 3.612621 2.657696 1.398623 0.000000 20 C 4.737269 4.045617 2.428597 1.390469 0.000000 21 C 5.703689 4.848077 2.811224 2.410056 1.390143 22 C 5.750349 4.603830 2.425413 2.771967 2.402466 23 C 4.867965 3.452490 1.400968 2.401390 2.777668 24 H 5.325949 3.800664 2.154234 3.387321 3.861201 25 H 6.708891 5.555695 3.402984 3.855793 3.386470 26 H 6.636891 5.912069 3.894596 3.393542 2.151157 27 H 5.105096 4.714850 3.405572 2.145350 1.083787 28 H 3.073546 2.398025 2.149299 1.084605 2.144212 29 H 4.478464 2.419400 3.477152 4.536530 5.800253 30 H 5.218617 3.055426 2.768972 4.060509 5.039609 21 22 23 24 25 21 C 0.000000 22 C 1.392848 0.000000 23 C 2.413631 1.388282 0.000000 24 H 3.391166 2.140956 1.083748 0.000000 25 H 2.150164 1.083866 2.142138 2.457454 0.000000 26 H 1.083373 2.153146 3.395536 4.284360 2.480818 27 H 2.149119 3.387757 3.861431 4.944956 4.286377 28 H 3.389382 3.856550 3.386490 4.287473 4.940388 29 H 6.199949 5.477810 4.121090 3.846534 6.150246 30 H 5.061069 4.099072 2.815759 2.322617 4.590643 26 27 28 29 30 26 H 0.000000 27 H 2.481005 0.000000 28 H 4.284984 2.462919 0.000000 29 H 7.266996 6.653487 4.596557 0.000000 30 H 6.061586 6.030816 4.537402 1.836426 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.685690 3.273654 0.598293 2 6 0 1.911072 2.280794 -0.927091 3 6 0 1.268175 1.077142 -1.112825 4 6 0 -0.609335 1.478638 0.018118 5 7 0 -0.286190 2.506749 0.572551 6 6 0 -1.672595 0.504233 0.028557 7 6 0 -2.078646 -0.116458 -1.158427 8 6 0 -3.103277 -1.052756 -1.144796 9 6 0 -3.734103 -1.382691 0.050410 10 6 0 -3.332053 -0.773623 1.236474 11 6 0 -2.304394 0.157626 1.232847 12 1 0 -1.985113 0.628175 2.153771 13 1 0 -3.818099 -1.029452 2.170297 14 1 0 -4.533745 -2.113388 0.059107 15 1 0 -3.411814 -1.523891 -2.070157 16 1 0 -1.589933 0.143175 -2.088249 17 1 0 0.707310 0.957955 -2.034558 18 6 0 1.712152 -0.182491 -0.471598 19 6 0 1.532700 -1.401865 -1.132712 20 6 0 1.962043 -2.596388 -0.565099 21 6 0 2.575656 -2.596179 0.682289 22 6 0 2.751024 -1.390422 1.357138 23 6 0 2.321073 -0.198431 0.790017 24 1 0 2.445979 0.728598 1.337307 25 1 0 3.219070 -1.380110 2.334682 26 1 0 2.909535 -3.525464 1.127991 27 1 0 1.816883 -3.528049 -1.099450 28 1 0 1.060618 -1.412728 -2.109129 29 1 0 1.732944 3.105951 -1.601332 30 1 0 2.767229 2.369975 -0.274285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5793018 0.3945467 0.2883091 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.0062647408 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.24D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000875 -0.000995 0.000891 Ang= -0.18 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) = -709.467933594 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0042 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 8 0.000004219 -0.000052889 0.000215289 2 6 -0.000005518 0.000044990 -0.000302442 3 6 -0.000429844 -0.000261567 0.000437274 4 6 0.000179928 0.000216774 0.000365889 5 7 -0.000033402 -0.000033757 -0.000282914 6 6 0.000008466 0.000044427 -0.000100386 7 6 -0.000260077 -0.000257170 -0.000035973 8 6 0.000055385 -0.000006886 -0.000036342 9 6 0.000006320 0.000038240 0.000049503 10 6 -0.000050833 -0.000024368 -0.000016512 11 6 0.000044657 -0.000020043 -0.000035522 12 1 -0.000002843 0.000001893 0.000002818 13 1 0.000001991 0.000002128 -0.000002552 14 1 -0.000000894 -0.000004993 -0.000003161 15 1 -0.000010278 0.000000519 0.000008269 16 1 0.000213446 0.000416731 0.000080468 17 1 0.000301914 -0.000179789 -0.000482532 18 6 -0.000079509 0.000034785 -0.000041029 19 6 -0.000016933 -0.000014152 0.000090026 20 6 -0.000004286 0.000017888 0.000000515 21 6 -0.000005393 -0.000018389 -0.000013511 22 6 0.000018112 -0.000022925 0.000024171 23 6 0.000058965 0.000055370 -0.000046173 24 1 -0.000000023 -0.000011838 0.000010914 25 1 0.000003121 0.000000058 -0.000002978 26 1 0.000001382 -0.000001777 -0.000007685 27 1 -0.000005939 0.000005427 0.000005650 28 1 0.000002227 -0.000000112 -0.000005378 29 1 0.000007034 0.000018203 0.000091103 30 1 -0.000001395 0.000013220 0.000033198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482532 RMS 0.000136088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276507 RMS 0.000056474 Search for a saddle point. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00487 0.00506 0.01338 0.01558 0.01678 Eigenvalues --- 0.01686 0.01790 0.01952 0.02112 0.02141 Eigenvalues --- 0.02151 0.02169 0.02187 0.02197 0.02199 Eigenvalues --- 0.02203 0.02212 0.02216 0.02217 0.02218 Eigenvalues --- 0.02230 0.02237 0.02563 0.02866 0.03641 Eigenvalues --- 0.04432 0.05006 0.05357 0.06177 0.07828 Eigenvalues --- 0.09536 0.10591 0.12202 0.12275 0.15164 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16773 Eigenvalues --- 0.21519 0.21999 0.21999 0.22000 0.22423 Eigenvalues --- 0.23461 0.23475 0.23742 0.24966 0.33817 Eigenvalues --- 0.34353 0.34419 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35970 0.37840 0.40889 Eigenvalues --- 0.42243 0.42259 0.42447 0.45521 0.46110 Eigenvalues --- 0.46151 0.46493 0.47163 0.47218 0.47433 Eigenvalues --- 0.47869 0.48953 0.84295 0.97699 Eigenvectors required to have negative eigenvalues: D61 R6 R1 D22 D32 1 -0.49083 -0.33698 -0.30321 0.27564 -0.23482 D31 D47 D34 D21 D48 1 -0.22633 0.22600 -0.21750 0.21673 0.21478 RFO step: Lambda0=5.429440096D-06 Lambda=-1.45940602D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00833040 RMS(Int)= 0.00002085 Iteration 2 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14627 -0.00012 0.00000 0.00749 0.00749 4.15376 R2 2.34003 0.00005 0.00000 -0.00049 -0.00049 2.33954 R3 2.60247 -0.00002 0.00000 -0.00141 -0.00142 2.60105 R4 2.04162 0.00001 0.00000 0.00005 0.00005 2.04167 R5 2.04153 -0.00001 0.00000 -0.00004 -0.00004 2.04148 R6 4.21086 -0.00003 0.00000 0.01608 0.01607 4.22693 R7 2.05135 -0.00004 0.00000 -0.00033 -0.00033 2.05102 R8 2.79971 -0.00005 0.00000 -0.00098 -0.00098 2.79873 R9 2.29026 0.00016 0.00000 -0.00033 -0.00032 2.28994 R10 2.72546 -0.00006 0.00000 -0.00011 -0.00011 2.72535 R11 2.64499 -0.00002 0.00000 -0.00018 -0.00018 2.64480 R12 2.65210 0.00003 0.00000 0.00040 0.00040 2.65250 R13 2.62305 0.00004 0.00000 0.00033 0.00033 2.62338 R14 2.04477 0.00011 0.00000 0.00016 0.00016 2.04493 R15 2.62890 -0.00003 0.00000 -0.00023 -0.00023 2.62867 R16 2.04707 0.00000 0.00000 0.00001 0.00001 2.04708 R17 2.63165 0.00003 0.00000 0.00013 0.00013 2.63178 R18 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R19 2.62075 -0.00004 0.00000 -0.00023 -0.00023 2.62051 R20 2.04729 0.00000 0.00000 0.00001 0.00001 2.04731 R21 2.04532 -0.00000 0.00000 -0.00002 -0.00002 2.04531 R22 4.60724 0.00013 0.00000 0.01279 0.01279 4.62003 R23 2.64301 0.00004 0.00000 0.00024 0.00024 2.64325 R24 2.64745 -0.00002 0.00000 -0.00001 -0.00001 2.64743 R25 2.62761 -0.00001 0.00000 -0.00007 -0.00007 2.62753 R26 2.04961 -0.00000 0.00000 -0.00001 -0.00001 2.04959 R27 2.62699 0.00002 0.00000 0.00001 0.00001 2.62700 R28 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R29 2.63210 -0.00002 0.00000 0.00003 0.00003 2.63214 R30 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04727 R31 2.62347 0.00003 0.00000 -0.00002 -0.00002 2.62346 R32 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R33 2.04799 -0.00001 0.00000 -0.00005 -0.00005 2.04794 A1 1.71492 0.00008 0.00000 -0.00019 -0.00020 1.71472 A2 1.80138 -0.00001 0.00000 0.00011 0.00010 1.80148 A3 1.56697 0.00002 0.00000 0.00052 0.00052 1.56749 A4 1.55594 0.00004 0.00000 -0.00091 -0.00091 1.55504 A5 2.10180 -0.00000 0.00000 -0.00091 -0.00091 2.10090 A6 2.12187 -0.00002 0.00000 0.00094 0.00094 2.12281 A7 2.03166 0.00001 0.00000 0.00004 0.00004 2.03170 A8 1.73900 0.00003 0.00000 -0.00145 -0.00146 1.73754 A9 2.03944 0.00007 0.00000 0.00073 0.00070 2.04014 A10 2.14698 0.00000 0.00000 0.00283 0.00281 2.14980 A11 1.58620 -0.00019 0.00000 -0.00953 -0.00952 1.57667 A12 1.75791 0.00006 0.00000 -0.00063 -0.00062 1.75729 A13 2.01417 -0.00003 0.00000 0.00114 0.00110 2.01527 A14 1.73187 0.00000 0.00000 -0.00321 -0.00321 1.72865 A15 2.09799 0.00010 0.00000 0.00331 0.00331 2.10130 A16 2.44399 -0.00010 0.00000 -0.00072 -0.00072 2.44326 A17 2.41007 -0.00013 0.00000 0.00314 0.00314 2.41321 A18 2.10289 -0.00003 0.00000 0.00158 0.00157 2.10446 A19 2.10012 -0.00000 0.00000 -0.00139 -0.00137 2.09875 A20 2.08013 0.00003 0.00000 -0.00019 -0.00019 2.07994 A21 2.10012 -0.00004 0.00000 -0.00025 -0.00025 2.09987 A22 2.08439 0.00014 0.00000 0.00245 0.00244 2.08683 A23 2.09867 -0.00009 0.00000 -0.00220 -0.00219 2.09647 A24 2.09803 0.00002 0.00000 0.00043 0.00043 2.09846 A25 2.08890 -0.00002 0.00000 -0.00045 -0.00045 2.08845 A26 2.09626 0.00000 0.00000 0.00001 0.00001 2.09627 A27 2.09103 0.00000 0.00000 -0.00022 -0.00022 2.09081 A28 2.09626 0.00000 0.00000 0.00016 0.00016 2.09642 A29 2.09589 -0.00001 0.00000 0.00006 0.00006 2.09596 A30 2.10062 -0.00001 0.00000 -0.00009 -0.00009 2.10054 A31 2.09591 0.00000 0.00000 0.00009 0.00009 2.09600 A32 2.08664 0.00001 0.00000 0.00000 0.00000 2.08664 A33 2.09633 -0.00001 0.00000 0.00031 0.00031 2.09663 A34 2.08284 -0.00000 0.00000 -0.00026 -0.00026 2.08258 A35 2.10400 0.00001 0.00000 -0.00005 -0.00005 2.10395 A36 2.07926 -0.00027 0.00000 -0.00233 -0.00235 2.07691 A37 2.14388 0.00028 0.00000 0.00735 0.00733 2.15122 A38 2.09234 -0.00003 0.00000 -0.00035 -0.00035 2.09199 A39 2.12902 0.00005 0.00000 0.00062 0.00062 2.12965 A40 2.06181 -0.00002 0.00000 -0.00027 -0.00027 2.06154 A41 2.11344 0.00001 0.00000 0.00020 0.00020 2.11364 A42 2.08302 -0.00000 0.00000 -0.00003 -0.00003 2.08300 A43 2.08666 -0.00000 0.00000 -0.00017 -0.00017 2.08649 A44 2.09724 0.00000 0.00000 -0.00001 -0.00001 2.09723 A45 2.08963 -0.00001 0.00000 -0.00013 -0.00013 2.08951 A46 2.09631 0.00000 0.00000 0.00014 0.00014 2.09645 A47 2.08341 -0.00001 0.00000 -0.00013 -0.00013 2.08328 A48 2.10025 0.00001 0.00000 0.00016 0.00016 2.10040 A49 2.09951 -0.00000 0.00000 -0.00002 -0.00002 2.09948 A50 2.10175 0.00000 0.00000 0.00013 0.00013 2.10188 A51 2.09392 -0.00000 0.00000 -0.00001 -0.00001 2.09391 A52 2.08748 -0.00000 0.00000 -0.00012 -0.00012 2.08737 A53 2.10860 0.00001 0.00000 0.00009 0.00009 2.10869 A54 2.08878 0.00001 0.00000 0.00028 0.00028 2.08906 A55 2.08571 -0.00002 0.00000 -0.00037 -0.00037 2.08534 D1 -0.20475 -0.00006 0.00000 -0.00610 -0.00611 -0.21086 D2 1.91205 -0.00006 0.00000 -0.00689 -0.00690 1.90515 D3 -2.33935 -0.00005 0.00000 -0.00685 -0.00685 -2.34621 D4 0.06013 0.00000 0.00000 0.00121 0.00121 0.06133 D5 0.18616 0.00007 0.00000 0.00523 0.00523 0.19138 D6 1.86061 -0.00012 0.00000 -0.00626 -0.00627 1.85434 D7 -1.72661 -0.00003 0.00000 0.00595 0.00595 -1.72066 D8 -1.51835 0.00005 0.00000 0.00483 0.00483 -1.51352 D9 0.15611 -0.00014 0.00000 -0.00666 -0.00667 0.14944 D10 2.85207 -0.00005 0.00000 0.00555 0.00555 2.85762 D11 1.88366 0.00010 0.00000 0.00449 0.00449 1.88815 D12 -2.72507 -0.00009 0.00000 -0.00700 -0.00701 -2.73207 D13 -0.02910 0.00000 0.00000 0.00521 0.00521 -0.02389 D14 -0.19627 -0.00007 0.00000 -0.00587 -0.00587 -0.20215 D15 3.06367 -0.00002 0.00000 -0.00186 -0.00186 3.06182 D16 -2.24598 -0.00010 0.00000 -0.00456 -0.00457 -2.25055 D17 1.01397 -0.00005 0.00000 -0.00055 -0.00056 1.01341 D18 2.01128 -0.00004 0.00000 -0.00358 -0.00358 2.00770 D19 -1.01196 0.00001 0.00000 0.00044 0.00043 -1.01153 D20 -2.28321 0.00010 0.00000 0.00033 0.00032 -2.28289 D21 -0.51569 0.00004 0.00000 -0.00617 -0.00619 -0.52187 D22 1.27003 0.00001 0.00000 -0.01140 -0.01140 1.25863 D23 -2.57691 0.00005 0.00000 -0.01385 -0.01386 -2.59077 D24 0.55898 0.00005 0.00000 -0.01282 -0.01283 0.54615 D25 1.80320 -0.00004 0.00000 -0.01274 -0.01274 1.79046 D26 -1.34410 -0.00004 0.00000 -0.01171 -0.01170 -1.35580 D27 0.12493 0.00016 0.00000 -0.00191 -0.00190 0.12303 D28 -3.02236 0.00016 0.00000 -0.00087 -0.00087 -3.02323 D29 0.05075 0.00003 0.00000 0.00178 0.00177 0.05253 D30 3.03282 -0.00001 0.00000 -0.00321 -0.00319 3.02962 D31 -0.79576 -0.00006 0.00000 0.00297 0.00298 -0.79278 D32 2.33522 -0.00007 0.00000 0.00355 0.00356 2.33878 D33 2.52828 -0.00001 0.00000 0.00914 0.00914 2.53742 D34 -0.62393 -0.00002 0.00000 0.00972 0.00973 -0.61420 D35 -3.14040 -0.00002 0.00000 0.00105 0.00107 -3.13934 D36 -0.00373 -0.00005 0.00000 0.00112 0.00113 -0.00260 D37 0.01169 -0.00001 0.00000 0.00049 0.00049 0.01218 D38 -3.13483 -0.00004 0.00000 0.00055 0.00056 -3.13427 D39 3.13443 0.00002 0.00000 -0.00105 -0.00106 3.13337 D40 -0.00100 0.00001 0.00000 -0.00071 -0.00071 -0.00171 D41 -0.01764 0.00001 0.00000 -0.00047 -0.00047 -0.01811 D42 3.13012 0.00000 0.00000 -0.00013 -0.00012 3.12999 D43 -0.00120 0.00000 0.00000 -0.00021 -0.00021 -0.00141 D44 3.13741 -0.00000 0.00000 -0.00009 -0.00009 3.13732 D45 -3.13783 0.00004 0.00000 -0.00028 -0.00029 -3.13812 D46 0.00078 0.00003 0.00000 -0.00017 -0.00017 0.00061 D47 0.46676 -0.00001 0.00000 -0.00838 -0.00836 0.45841 D48 -2.67975 -0.00004 0.00000 -0.00831 -0.00829 -2.68803 D49 -0.00349 0.00001 0.00000 -0.00010 -0.00010 -0.00359 D50 3.14127 -0.00000 0.00000 -0.00016 -0.00016 3.14112 D51 3.14110 0.00001 0.00000 -0.00022 -0.00022 3.14088 D52 0.00268 0.00001 0.00000 -0.00027 -0.00027 0.00241 D53 -0.00252 -0.00001 0.00000 0.00012 0.00013 -0.00240 D54 -3.13827 -0.00001 0.00000 -0.00002 -0.00002 -3.13829 D55 3.13590 -0.00000 0.00000 0.00018 0.00018 3.13608 D56 0.00016 0.00000 0.00000 0.00004 0.00004 0.00019 D57 0.01316 -0.00000 0.00000 0.00017 0.00017 0.01333 D58 -3.13467 0.00001 0.00000 -0.00018 -0.00019 -3.13486 D59 -3.13425 -0.00000 0.00000 0.00031 0.00031 -3.13394 D60 0.00110 0.00001 0.00000 -0.00004 -0.00005 0.00106 D61 -0.00367 0.00001 0.00000 0.01661 0.01662 0.01295 D62 3.12080 0.00000 0.00000 0.00099 0.00099 3.12179 D63 -0.00876 -0.00000 0.00000 0.00098 0.00098 -0.00777 D64 -0.01531 0.00000 0.00000 -0.00000 -0.00000 -0.01532 D65 3.13832 -0.00000 0.00000 -0.00002 -0.00002 3.13830 D66 -3.11984 -0.00000 0.00000 -0.00111 -0.00111 -3.12095 D67 0.03705 -0.00000 0.00000 -0.00101 -0.00101 0.03604 D68 0.01614 -0.00000 0.00000 -0.00009 -0.00009 0.01605 D69 -3.11015 -0.00001 0.00000 0.00000 0.00000 -3.11015 D70 0.00555 0.00000 0.00000 0.00011 0.00011 0.00566 D71 -3.13544 0.00000 0.00000 0.00022 0.00022 -3.13522 D72 3.13508 0.00001 0.00000 0.00012 0.00012 3.13520 D73 -0.00592 0.00000 0.00000 0.00024 0.00024 -0.00568 D74 0.00374 -0.00001 0.00000 -0.00011 -0.00011 0.00363 D75 3.13953 -0.00000 0.00000 -0.00035 -0.00035 3.13918 D76 -3.13845 -0.00000 0.00000 -0.00023 -0.00023 -3.13868 D77 -0.00266 -0.00000 0.00000 -0.00047 -0.00047 -0.00313 D78 -0.00288 0.00000 0.00000 0.00002 0.00002 -0.00286 D79 3.13067 0.00000 0.00000 -0.00002 -0.00002 3.13065 D80 -3.13867 0.00000 0.00000 0.00026 0.00026 -3.13841 D81 -0.00512 0.00000 0.00000 0.00022 0.00022 -0.00490 D82 -0.00727 0.00000 0.00000 0.00008 0.00008 -0.00719 D83 3.11905 0.00000 0.00000 -0.00001 -0.00001 3.11904 D84 -3.14085 0.00000 0.00000 0.00012 0.00012 -3.14073 D85 -0.01453 0.00001 0.00000 0.00003 0.00003 -0.01450 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.032352 0.001800 NO RMS Displacement 0.008349 0.001200 NO Predicted change in Energy=-4.587674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.016259 0.036578 0.033105 2 6 0 -0.013260 0.016900 2.231089 3 6 0 1.327054 0.000166 2.543830 4 6 0 2.185138 0.428922 0.523157 5 7 0 1.184191 0.282143 -0.143911 6 6 0 3.606199 0.610698 0.357432 7 6 0 4.329016 1.416911 1.244196 8 6 0 5.696320 1.590250 1.077981 9 6 0 6.359546 0.962147 0.028891 10 6 0 5.648299 0.153536 -0.854188 11 6 0 4.283568 -0.030773 -0.691331 12 1 0 3.728822 -0.663463 -1.372064 13 1 0 6.160530 -0.340411 -1.671111 14 1 0 7.426428 1.099075 -0.099290 15 1 0 6.244673 2.219788 1.768239 16 1 0 3.814370 1.908988 2.059059 17 1 0 1.753194 0.921730 2.927391 18 6 0 2.061379 -1.236482 2.897242 19 6 0 3.132456 -1.178019 3.794945 20 6 0 3.824836 -2.326327 4.162774 21 6 0 3.463163 -3.559765 3.633307 22 6 0 2.405590 -3.631545 2.729723 23 6 0 1.715521 -2.484292 2.362410 24 1 0 0.908831 -2.554728 1.642170 25 1 0 2.121816 -4.586626 2.303046 26 1 0 4.002039 -4.456039 3.916145 27 1 0 4.647563 -2.255988 4.864747 28 1 0 3.419246 -0.221718 4.218726 29 1 0 -0.563926 0.946423 2.236589 30 1 0 -0.600672 -0.889420 2.206754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.198074 0.000000 3 C 2.847728 1.376419 0.000000 4 C 2.289155 2.814204 2.236797 0.000000 5 N 1.238029 2.672988 2.706266 1.211783 0.000000 6 C 3.681983 4.118697 3.216766 1.442193 2.495078 7 C 4.717359 4.667906 3.564827 2.468246 3.620009 8 C 6.011590 6.033604 4.875198 3.739641 4.854222 9 C 6.442638 6.808511 5.707565 4.237253 5.222698 10 C 5.734822 6.449097 5.499382 3.737165 4.522089 11 C 4.360947 5.196686 4.382716 2.467734 3.162866 12 H 4.060811 5.239158 4.641456 2.677336 2.979543 13 H 6.418660 7.312354 6.422166 4.605478 5.242506 14 H 7.519310 7.870878 6.737659 5.320496 6.295625 15 H 6.853930 6.650463 5.450801 4.608390 5.746239 16 H 4.720607 4.273212 3.172593 2.684025 3.797045 17 H 3.505902 2.103309 1.085354 2.491943 3.188375 18 C 3.760391 2.513733 1.481024 2.902614 3.510597 19 C 5.053819 3.710661 2.492566 3.766201 4.630594 20 C 6.114859 4.894190 3.777892 4.850446 5.685478 21 C 6.164536 5.181145 4.292206 5.216896 5.849901 22 C 5.156765 4.405749 3.793036 4.626546 5.006650 23 C 3.844412 3.043335 2.521181 3.477097 3.770559 24 H 3.187435 2.794700 2.741421 3.432683 3.363591 25 H 5.576559 5.075054 4.661361 5.322381 5.529163 26 H 7.169960 6.242533 5.375552 6.219030 6.846509 27 H 7.095904 5.815964 4.637097 5.667600 6.597250 28 H 5.421147 3.973630 2.689196 3.950138 4.927672 29 H 2.446037 1.080406 2.136728 3.280398 3.027203 30 H 2.433877 1.080307 2.149678 3.511874 3.175519 6 7 8 9 10 6 C 0.000000 7 C 1.399570 0.000000 8 C 2.418123 1.388234 0.000000 9 C 2.795063 2.409737 1.391033 0.000000 10 C 2.418097 2.782056 2.408262 1.392678 0.000000 11 C 1.403645 2.417462 2.784609 2.411285 1.386716 12 H 2.151669 3.396028 3.866909 3.394995 2.149436 13 H 3.397676 3.865442 3.391231 2.150877 1.083388 14 H 3.878307 3.391156 2.149534 1.083244 2.150734 15 H 3.397218 2.142189 1.083266 2.149462 3.391486 16 H 2.150448 1.082128 2.146122 3.390577 3.864183 17 H 3.183561 3.116603 4.406300 5.442557 5.482910 18 C 3.499882 3.862025 4.951052 5.615661 5.373208 19 C 3.903901 3.830371 4.649582 5.401629 5.451325 20 C 4.811918 4.773273 5.325221 5.858994 5.885970 21 C 5.305146 5.587921 6.167603 6.467498 6.221015 22 C 5.006581 5.602970 6.389389 6.635530 6.138926 23 C 4.144100 4.827023 5.839384 6.236203 5.724630 24 H 4.352731 5.256422 6.357610 6.684413 6.002421 25 H 5.744648 6.483468 7.240971 7.342957 6.698757 26 H 6.204269 6.460477 6.890818 7.072858 6.834795 27 H 5.442263 5.167210 5.498458 6.055806 6.285976 28 H 3.954423 3.515767 4.281655 5.253725 5.553733 29 H 4.586271 5.014687 6.399028 7.266956 6.983789 30 H 4.834057 5.526980 6.861122 7.524362 7.036104 11 12 13 14 15 11 C 0.000000 12 H 1.082330 0.000000 13 H 2.139820 2.471234 0.000000 14 H 3.391849 4.289380 2.478959 0.000000 15 H 3.867873 4.950166 4.288452 2.477944 0.000000 16 H 3.398156 4.289222 4.947568 4.285020 2.467295 17 H 4.517213 4.990116 6.493369 6.432561 4.816843 18 C 4.389728 4.619056 6.202889 6.574023 5.542598 19 C 4.771573 5.226701 6.304649 6.228036 5.033739 20 C 5.389095 5.780032 6.590414 6.547522 5.679487 21 C 5.641749 5.789030 6.765861 7.165510 6.679708 22 C 5.309988 5.233078 6.655710 7.455930 7.064071 23 C 4.684011 4.616827 6.373667 7.177392 6.557029 24 H 4.817097 4.540356 6.592524 7.672160 7.161222 25 H 5.864747 5.610714 7.080642 8.138632 7.975666 26 H 6.394612 6.513327 7.267387 7.662209 7.362715 27 H 5.996172 6.502156 6.976816 6.604560 5.672010 28 H 4.989206 5.616753 6.497608 6.037158 4.466417 29 H 5.746810 5.834534 7.883170 8.326188 6.942466 30 H 5.743864 5.621700 7.813649 8.585237 7.531150 16 17 18 19 20 16 H 0.000000 17 H 2.444817 0.000000 18 C 3.697230 2.180313 0.000000 19 C 3.606650 2.657811 1.398747 0.000000 20 C 4.729019 4.045707 2.428809 1.390432 0.000000 21 C 5.701654 4.848309 2.811482 2.410022 1.390148 22 C 5.756037 4.604020 2.425462 2.771790 2.402392 23 C 4.878330 3.452768 1.400961 2.401294 2.777675 24 H 5.342352 3.801382 2.154378 3.387370 3.861179 25 H 6.716940 5.555868 3.402967 3.855614 3.386417 26 H 6.633065 5.912303 3.894852 3.393564 2.151255 27 H 5.090494 4.714723 3.405704 2.145237 1.083786 28 H 3.059444 2.398072 2.149389 1.084598 2.144065 29 H 4.486372 2.418029 3.477609 4.539270 5.803647 30 H 5.229293 3.056185 2.771957 4.067172 5.047360 21 22 23 24 25 21 C 0.000000 22 C 1.392866 0.000000 23 C 2.413726 1.388274 0.000000 24 H 3.391068 2.140700 1.083723 0.000000 25 H 2.150175 1.083865 2.142057 2.456970 0.000000 26 H 1.083371 2.153146 3.395592 4.284144 2.480803 27 H 2.149205 3.387761 3.861436 4.944934 4.286442 28 H 3.389277 3.856365 3.386419 4.287630 4.940201 29 H 6.202741 5.478960 4.120863 3.844529 6.150793 30 H 5.067598 4.102482 2.816486 2.317456 4.592444 26 27 28 29 30 26 H 0.000000 27 H 2.481283 0.000000 28 H 4.284936 2.462592 0.000000 29 H 7.270182 6.657498 4.599901 0.000000 30 H 6.068586 6.039570 4.544623 1.836453 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.684329 3.269780 0.601542 2 6 0 1.913296 2.282160 -0.930050 3 6 0 1.275923 1.076405 -1.115628 4 6 0 -0.612165 1.476676 0.014931 5 7 0 -0.287003 2.502750 0.571580 6 6 0 -1.676317 0.503342 0.026065 7 6 0 -2.080873 -0.122792 -1.158454 8 6 0 -3.107641 -1.056958 -1.141879 9 6 0 -3.741852 -1.379527 0.053403 10 6 0 -3.340981 -0.765188 1.237228 11 6 0 -2.311471 0.163817 1.230855 12 1 0 -1.993219 0.638563 2.149968 13 1 0 -3.829527 -1.015073 2.171364 14 1 0 -4.543124 -2.108407 0.064082 15 1 0 -3.414919 -1.532211 -2.065557 16 1 0 -1.590940 0.129131 -2.089852 17 1 0 0.708720 0.957073 -2.033252 18 6 0 1.719347 -0.182025 -0.472850 19 6 0 1.529006 -1.403250 -1.127734 20 6 0 1.956329 -2.597724 -0.558589 21 6 0 2.578825 -2.595842 0.684394 22 6 0 2.765141 -1.388288 1.353105 23 6 0 2.337284 -0.196314 0.784386 24 1 0 2.471030 0.731957 1.327415 25 1 0 3.240168 -1.376465 2.327257 26 1 0 2.910937 -3.525040 1.131591 27 1 0 1.802685 -3.530595 -1.088435 28 1 0 1.049839 -1.415655 -2.100666 29 1 0 1.729673 3.106520 -1.603837 30 1 0 2.769963 2.375749 -0.278571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5801231 0.3931242 0.2875969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1089.4513579552 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.25D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000639 -0.000237 0.000133 Ang= 0.08 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) = -709.467942405 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0042 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 8 0.000205764 0.000037092 -0.000451457 2 6 0.000308294 0.000062227 0.000264174 3 6 -0.000757524 -0.000179298 0.000479454 4 6 0.000283239 0.000199831 -0.000644397 5 7 -0.000302732 -0.000078558 0.000716089 6 6 -0.000057712 -0.000037548 -0.000050416 7 6 -0.000026220 -0.000116850 0.000063013 8 6 0.000017981 -0.000019596 0.000003935 9 6 -0.000003462 0.000013806 0.000008461 10 6 -0.000021358 -0.000011697 0.000005175 11 6 0.000035396 -0.000002839 -0.000025570 12 1 -0.000002431 0.000000805 0.000002029 13 1 -0.000000066 0.000000994 0.000003062 14 1 -0.000001835 -0.000003567 0.000000966 15 1 -0.000000110 -0.000002061 0.000001310 16 1 0.000003759 0.000296147 -0.000051261 17 1 0.000305223 -0.000179592 -0.000247652 18 6 0.000017304 0.000065689 -0.000060166 19 6 -0.000042477 -0.000032344 0.000129226 20 6 -0.000019112 0.000034211 0.000020170 21 6 -0.000019050 -0.000013886 -0.000043666 22 6 0.000024709 -0.000024419 0.000030168 23 6 0.000033397 0.000000427 -0.000076782 24 1 0.000005989 0.000015253 0.000004235 25 1 0.000004831 -0.000002827 -0.000000331 26 1 -0.000001136 0.000001306 0.000007345 27 1 0.000004454 -0.000006946 -0.000003275 28 1 -0.000004464 0.000004728 -0.000010274 29 1 -0.000019431 -0.000003850 -0.000034662 30 1 0.000028779 -0.000016635 -0.000038903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757524 RMS 0.000174817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415922 RMS 0.000069660 Search for a saddle point. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00677 0.00377 0.01242 0.01509 0.01583 Eigenvalues --- 0.01682 0.01790 0.01947 0.02115 0.02140 Eigenvalues --- 0.02153 0.02170 0.02187 0.02197 0.02199 Eigenvalues --- 0.02202 0.02213 0.02216 0.02217 0.02218 Eigenvalues --- 0.02230 0.02237 0.02448 0.02874 0.03490 Eigenvalues --- 0.04527 0.04983 0.05229 0.06114 0.07789 Eigenvalues --- 0.09408 0.10563 0.12180 0.12270 0.15108 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16770 Eigenvalues --- 0.21518 0.21999 0.21999 0.22000 0.22398 Eigenvalues --- 0.23460 0.23474 0.23737 0.24961 0.33822 Eigenvalues --- 0.34336 0.34416 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35970 0.37840 0.40890 Eigenvalues --- 0.42243 0.42259 0.42447 0.45522 0.46107 Eigenvalues --- 0.46151 0.46493 0.47161 0.47212 0.47433 Eigenvalues --- 0.47869 0.48937 0.84271 0.97676 Eigenvectors required to have negative eigenvalues: D61 R6 R1 D22 D34 1 0.45082 0.41342 0.32281 -0.26642 0.22225 D33 D47 D32 D48 D31 1 0.21484 -0.20226 0.19651 -0.19338 0.18910 RFO step: Lambda0=6.154235823D-06 Lambda=-1.43050579D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00874056 RMS(Int)= 0.00004100 Iteration 2 RMS(Cart)= 0.00009405 RMS(Int)= 0.00001363 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15376 0.00015 0.00000 -0.00784 -0.00783 4.14593 R2 2.33954 -0.00029 0.00000 0.00052 0.00053 2.34006 R3 2.60105 -0.00027 0.00000 0.00041 0.00041 2.60146 R4 2.04167 0.00001 0.00000 0.00008 0.00008 2.04175 R5 2.04148 -0.00000 0.00000 -0.00007 -0.00007 2.04141 R6 4.22693 0.00027 0.00000 -0.00164 -0.00164 4.22529 R7 2.05102 -0.00002 0.00000 -0.00025 -0.00026 2.05076 R8 2.79873 -0.00003 0.00000 -0.00007 -0.00007 2.79866 R9 2.28994 -0.00018 0.00000 0.00061 0.00061 2.29055 R10 2.72535 -0.00007 0.00000 0.00013 0.00013 2.72548 R11 2.64480 0.00006 0.00000 0.00020 0.00020 2.64501 R12 2.65250 0.00002 0.00000 -0.00001 -0.00001 2.65250 R13 2.62338 0.00001 0.00000 0.00004 0.00003 2.62342 R14 2.04493 0.00008 0.00000 0.00020 0.00020 2.04512 R15 2.62867 -0.00001 0.00000 -0.00004 -0.00004 2.62863 R16 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 R17 2.63178 0.00001 0.00000 0.00002 0.00002 2.63180 R18 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R19 2.62051 -0.00002 0.00000 -0.00007 -0.00007 2.62045 R20 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R21 2.04531 -0.00000 0.00000 -0.00001 -0.00001 2.04530 R22 4.62003 0.00008 0.00000 0.01641 0.01640 4.63643 R23 2.64325 0.00003 0.00000 0.00016 0.00016 2.64341 R24 2.64743 0.00002 0.00000 0.00000 0.00000 2.64744 R25 2.62753 -0.00001 0.00000 -0.00004 -0.00004 2.62749 R26 2.04959 -0.00000 0.00000 -0.00002 -0.00002 2.04957 R27 2.62700 0.00003 0.00000 0.00010 0.00010 2.62710 R28 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 R29 2.63214 -0.00003 0.00000 -0.00013 -0.00013 2.63200 R30 2.04727 0.00000 0.00000 0.00000 0.00000 2.04728 R31 2.62346 0.00002 0.00000 0.00014 0.00014 2.62359 R32 2.04821 0.00000 0.00000 0.00001 0.00001 2.04822 R33 2.04794 -0.00001 0.00000 -0.00005 -0.00005 2.04789 A1 1.71472 -0.00018 0.00000 0.00168 0.00169 1.71641 A2 1.80148 0.00001 0.00000 0.00021 0.00019 1.80167 A3 1.56749 -0.00005 0.00000 0.00260 0.00261 1.57009 A4 1.55504 0.00001 0.00000 0.00029 0.00030 1.55534 A5 2.10090 0.00004 0.00000 -0.00034 -0.00034 2.10055 A6 2.12281 -0.00004 0.00000 -0.00020 -0.00020 2.12261 A7 2.03170 0.00000 0.00000 -0.00023 -0.00023 2.03147 A8 1.73754 0.00000 0.00000 -0.00099 -0.00098 1.73655 A9 2.04014 0.00004 0.00000 0.00088 0.00088 2.04102 A10 2.14980 -0.00001 0.00000 0.00045 0.00045 2.15024 A11 1.57667 -0.00012 0.00000 -0.00413 -0.00415 1.57253 A12 1.75729 0.00004 0.00000 0.00156 0.00155 1.75884 A13 2.01527 -0.00001 0.00000 0.00005 0.00005 2.01532 A14 1.72865 -0.00025 0.00000 -0.00038 -0.00038 1.72828 A15 2.10130 0.00005 0.00000 0.00073 0.00067 2.10197 A16 2.44326 0.00020 0.00000 -0.00111 -0.00107 2.44220 A17 2.41321 0.00042 0.00000 -0.00218 -0.00219 2.41102 A18 2.10446 -0.00005 0.00000 0.00002 0.00001 2.10446 A19 2.09875 0.00003 0.00000 -0.00002 -0.00001 2.09874 A20 2.07994 0.00002 0.00000 -0.00000 -0.00000 2.07994 A21 2.09987 -0.00003 0.00000 -0.00005 -0.00005 2.09982 A22 2.08683 0.00007 0.00000 0.00039 0.00036 2.08720 A23 2.09647 -0.00003 0.00000 -0.00033 -0.00032 2.09616 A24 2.09846 0.00001 0.00000 -0.00002 -0.00003 2.09844 A25 2.08845 -0.00000 0.00000 -0.00003 -0.00002 2.08843 A26 2.09627 -0.00000 0.00000 0.00005 0.00005 2.09632 A27 2.09081 0.00001 0.00000 0.00008 0.00008 2.09088 A28 2.09642 -0.00000 0.00000 0.00004 0.00004 2.09646 A29 2.09596 -0.00001 0.00000 -0.00012 -0.00012 2.09584 A30 2.10054 0.00000 0.00000 -0.00002 -0.00002 2.10052 A31 2.09600 -0.00000 0.00000 -0.00007 -0.00007 2.09593 A32 2.08664 -0.00000 0.00000 0.00009 0.00009 2.08673 A33 2.09663 -0.00001 0.00000 0.00003 0.00002 2.09665 A34 2.08258 0.00000 0.00000 -0.00008 -0.00008 2.08251 A35 2.10395 0.00001 0.00000 0.00005 0.00006 2.10401 A36 2.07691 -0.00010 0.00000 -0.00981 -0.00984 2.06707 A37 2.15122 0.00017 0.00000 0.00791 0.00784 2.15905 A38 2.09199 0.00001 0.00000 -0.00009 -0.00009 2.09190 A39 2.12965 -0.00001 0.00000 0.00019 0.00019 2.12984 A40 2.06154 -0.00000 0.00000 -0.00010 -0.00010 2.06143 A41 2.11364 -0.00001 0.00000 0.00001 0.00001 2.11365 A42 2.08300 -0.00001 0.00000 -0.00010 -0.00010 2.08290 A43 2.08649 0.00001 0.00000 0.00009 0.00009 2.08658 A44 2.09723 0.00000 0.00000 0.00004 0.00004 2.09728 A45 2.08951 0.00001 0.00000 -0.00000 -0.00000 2.08950 A46 2.09645 -0.00001 0.00000 -0.00004 -0.00004 2.09640 A47 2.08328 0.00001 0.00000 -0.00001 -0.00001 2.08327 A48 2.10040 -0.00001 0.00000 0.00003 0.00003 2.10044 A49 2.09948 -0.00000 0.00000 -0.00002 -0.00002 2.09946 A50 2.10188 -0.00001 0.00000 -0.00002 -0.00002 2.10186 A51 2.09391 0.00000 0.00000 -0.00001 -0.00001 2.09390 A52 2.08737 0.00001 0.00000 0.00002 0.00002 2.08739 A53 2.10869 0.00000 0.00000 0.00008 0.00008 2.10877 A54 2.08906 -0.00002 0.00000 -0.00001 -0.00001 2.08905 A55 2.08534 0.00001 0.00000 -0.00007 -0.00007 2.08526 D1 -0.21086 -0.00003 0.00000 -0.00575 -0.00575 -0.21661 D2 1.90515 0.00000 0.00000 -0.00536 -0.00536 1.89979 D3 -2.34621 0.00000 0.00000 -0.00565 -0.00565 -2.35186 D4 0.06133 0.00001 0.00000 0.00100 0.00100 0.06233 D5 0.19138 0.00002 0.00000 0.00544 0.00544 0.19683 D6 1.85434 -0.00011 0.00000 0.00039 0.00038 1.85473 D7 -1.72066 -0.00003 0.00000 0.00404 0.00404 -1.71662 D8 -1.51352 0.00006 0.00000 0.00229 0.00230 -1.51122 D9 0.14944 -0.00007 0.00000 -0.00275 -0.00276 0.14668 D10 2.85762 0.00001 0.00000 0.00089 0.00090 2.85852 D11 1.88815 0.00003 0.00000 0.00587 0.00587 1.89402 D12 -2.73207 -0.00010 0.00000 0.00082 0.00081 -2.73127 D13 -0.02389 -0.00002 0.00000 0.00446 0.00446 -0.01943 D14 -0.20215 -0.00002 0.00000 -0.00582 -0.00582 -0.20797 D15 3.06182 -0.00002 0.00000 -0.00109 -0.00108 3.06073 D16 -2.25055 -0.00004 0.00000 -0.00583 -0.00584 -2.25639 D17 1.01341 -0.00004 0.00000 -0.00110 -0.00109 1.01231 D18 2.00770 -0.00001 0.00000 -0.00516 -0.00516 2.00254 D19 -1.01153 -0.00001 0.00000 -0.00042 -0.00041 -1.01194 D20 -2.28289 0.00013 0.00000 0.01449 0.01452 -2.26837 D21 -0.52187 0.00007 0.00000 0.01133 0.01136 -0.51052 D22 1.25863 0.00005 0.00000 0.01105 0.01107 1.26970 D23 -2.59077 0.00007 0.00000 -0.00377 -0.00378 -2.59455 D24 0.54615 0.00005 0.00000 -0.00409 -0.00409 0.54206 D25 1.79046 0.00004 0.00000 -0.00389 -0.00390 1.78656 D26 -1.35580 0.00002 0.00000 -0.00420 -0.00421 -1.36001 D27 0.12303 0.00016 0.00000 0.00001 0.00002 0.12304 D28 -3.02323 0.00014 0.00000 -0.00031 -0.00030 -3.02353 D29 0.05253 -0.00001 0.00000 0.00229 0.00229 0.05482 D30 3.02962 -0.00005 0.00000 -0.00381 -0.00382 3.02580 D31 -0.79278 -0.00004 0.00000 -0.01302 -0.01302 -0.80581 D32 2.33878 -0.00005 0.00000 -0.01344 -0.01346 2.32532 D33 2.53742 0.00002 0.00000 -0.00591 -0.00590 2.53152 D34 -0.61420 0.00001 0.00000 -0.00633 -0.00634 -0.62054 D35 -3.13934 -0.00001 0.00000 -0.00085 -0.00088 -3.14021 D36 -0.00260 -0.00003 0.00000 -0.00125 -0.00128 -0.00388 D37 0.01218 -0.00000 0.00000 -0.00044 -0.00045 0.01173 D38 -3.13427 -0.00002 0.00000 -0.00084 -0.00085 -3.13512 D39 3.13337 0.00002 0.00000 0.00078 0.00080 3.13417 D40 -0.00171 0.00001 0.00000 0.00049 0.00050 -0.00121 D41 -0.01811 0.00001 0.00000 0.00037 0.00037 -0.01774 D42 3.12999 -0.00000 0.00000 0.00008 0.00007 3.13007 D43 -0.00141 0.00000 0.00000 0.00021 0.00022 -0.00118 D44 3.13732 -0.00000 0.00000 0.00018 0.00018 3.13750 D45 -3.13812 0.00001 0.00000 0.00061 0.00062 -3.13749 D46 0.00061 0.00001 0.00000 0.00058 0.00058 0.00119 D47 0.45841 0.00005 0.00000 0.01106 0.01099 0.46940 D48 -2.68803 0.00004 0.00000 0.01066 0.01059 -2.67744 D49 -0.00359 0.00000 0.00000 0.00008 0.00008 -0.00351 D50 3.14112 0.00000 0.00000 0.00009 0.00008 3.14120 D51 3.14088 0.00000 0.00000 0.00012 0.00012 3.14101 D52 0.00241 0.00000 0.00000 0.00012 0.00013 0.00253 D53 -0.00240 -0.00000 0.00000 -0.00015 -0.00015 -0.00255 D54 -3.13829 0.00000 0.00000 -0.00012 -0.00012 -3.13840 D55 3.13608 -0.00000 0.00000 -0.00015 -0.00016 3.13592 D56 0.00019 0.00000 0.00000 -0.00012 -0.00012 0.00007 D57 0.01333 -0.00000 0.00000 -0.00008 -0.00008 0.01325 D58 -3.13486 0.00000 0.00000 0.00022 0.00023 -3.13463 D59 -3.13394 -0.00000 0.00000 -0.00011 -0.00011 -3.13405 D60 0.00106 0.00000 0.00000 0.00019 0.00019 0.00125 D61 0.01295 -0.00007 0.00000 -0.02287 -0.02288 -0.00993 D62 3.12179 -0.00002 0.00000 0.00008 0.00008 3.12187 D63 -0.00777 -0.00002 0.00000 -0.00019 -0.00019 -0.00797 D64 -0.01532 0.00000 0.00000 0.00038 0.00038 -0.01494 D65 3.13830 0.00000 0.00000 0.00011 0.00011 3.13842 D66 -3.12095 0.00001 0.00000 -0.00023 -0.00023 -3.12119 D67 0.03604 0.00001 0.00000 0.00015 0.00015 0.03619 D68 0.01605 -0.00001 0.00000 -0.00054 -0.00054 0.01551 D69 -3.11015 -0.00001 0.00000 -0.00016 -0.00016 -3.11031 D70 0.00566 0.00000 0.00000 0.00012 0.00012 0.00578 D71 -3.13522 -0.00000 0.00000 -0.00012 -0.00012 -3.13534 D72 3.13520 0.00000 0.00000 0.00038 0.00038 3.13558 D73 -0.00568 -0.00000 0.00000 0.00015 0.00015 -0.00553 D74 0.00363 -0.00001 0.00000 -0.00045 -0.00045 0.00318 D75 3.13918 0.00000 0.00000 -0.00014 -0.00014 3.13904 D76 -3.13868 -0.00000 0.00000 -0.00022 -0.00022 -3.13890 D77 -0.00313 0.00000 0.00000 0.00009 0.00009 -0.00304 D78 -0.00286 0.00000 0.00000 0.00028 0.00028 -0.00258 D79 3.13065 0.00000 0.00000 0.00022 0.00022 3.13087 D80 -3.13841 -0.00000 0.00000 -0.00002 -0.00002 -3.13844 D81 -0.00490 -0.00000 0.00000 -0.00008 -0.00008 -0.00499 D82 -0.00719 0.00000 0.00000 0.00022 0.00022 -0.00697 D83 3.11904 0.00000 0.00000 -0.00017 -0.00017 3.11887 D84 -3.14073 0.00000 0.00000 0.00028 0.00028 -3.14045 D85 -0.01450 0.00000 0.00000 -0.00010 -0.00010 -0.01460 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.043749 0.001800 NO RMS Displacement 0.008755 0.001200 NO Predicted change in Energy=-4.092673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.014343 0.032924 0.037344 2 6 0 -0.012001 0.017953 2.231222 3 6 0 1.328332 -0.001373 2.544683 4 6 0 2.185665 0.432688 0.525788 5 7 0 1.185316 0.282108 -0.141917 6 6 0 3.606635 0.615038 0.359304 7 6 0 4.327540 1.431450 1.238429 8 6 0 5.694894 1.604391 1.072066 9 6 0 6.359967 0.966030 0.030393 10 6 0 5.650618 0.147614 -0.845165 11 6 0 4.285919 -0.036417 -0.682034 12 1 0 3.732621 -0.676815 -1.356707 13 1 0 6.164417 -0.354178 -1.656300 14 1 0 7.426881 1.102558 -0.097929 15 1 0 6.241768 2.241668 1.756373 16 1 0 3.811570 1.932139 2.047325 17 1 0 1.757240 0.919322 2.926848 18 6 0 2.061139 -1.239384 2.896323 19 6 0 3.134792 -1.182763 3.791193 20 6 0 3.826015 -2.332269 4.157366 21 6 0 3.460758 -3.565180 3.628999 22 6 0 2.400435 -3.635256 2.728618 23 6 0 1.711334 -2.486771 2.363068 24 1 0 0.902516 -2.555954 1.645137 25 1 0 2.113709 -4.589924 2.302975 26 1 0 3.998822 -4.462377 3.910460 27 1 0 4.650819 -2.263317 4.857032 28 1 0 3.424577 -0.226852 4.213786 29 1 0 -0.560790 0.948627 2.237400 30 1 0 -0.601495 -0.887024 2.208974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.193931 0.000000 3 C 2.844416 1.376635 0.000000 4 C 2.288760 2.812516 2.235927 0.000000 5 N 1.238309 2.671168 2.705298 1.212106 0.000000 6 C 3.681575 4.117659 3.216599 1.442264 2.494965 7 C 4.717036 4.670678 3.571349 2.468403 3.619381 8 C 6.011285 6.035651 4.879954 3.739786 4.853708 9 C 6.442248 6.807678 5.707441 4.237295 5.222494 10 C 5.734436 6.445637 5.495037 3.737203 4.522341 11 C 4.360569 5.192508 4.377243 2.467785 3.163372 12 H 4.060400 5.232412 4.632243 2.677285 2.980606 13 H 6.418360 7.307493 6.415641 4.605555 5.243058 14 H 7.518924 7.870087 6.737534 5.320535 6.295411 15 H 6.853651 6.654324 5.458436 4.608549 5.745528 16 H 4.720662 4.279909 3.186268 2.684586 3.796392 17 H 3.503347 2.103943 1.085214 2.487057 3.185979 18 C 3.755017 2.514192 1.480989 2.903578 3.508975 19 C 5.048399 3.711810 2.492543 3.764757 4.627706 20 C 6.108770 4.895298 3.777863 4.850164 5.682613 21 C 6.158138 5.181957 4.292284 5.219073 5.847997 22 C 5.150694 4.406039 3.793197 4.631064 5.006219 23 C 3.838725 3.043173 2.521285 3.481929 3.770721 24 H 3.182438 2.793713 2.741603 3.439679 3.365729 25 H 5.570674 5.075069 4.661550 5.328246 5.529567 26 H 7.163396 6.243388 5.375632 6.221350 6.844539 27 H 7.089841 5.817298 4.637054 5.666137 6.593815 28 H 5.416302 3.974992 2.689050 3.946040 4.923970 29 H 2.444865 1.080446 2.136751 3.277014 3.025605 30 H 2.430438 1.080269 2.149723 3.513263 3.175886 6 7 8 9 10 6 C 0.000000 7 C 1.399677 0.000000 8 C 2.418197 1.388252 0.000000 9 C 2.795034 2.409715 1.391010 0.000000 10 C 2.418078 2.782110 2.408306 1.392689 0.000000 11 C 1.403640 2.417549 2.784660 2.411250 1.386681 12 H 2.151616 3.396092 3.866957 3.394986 2.149435 13 H 3.397689 3.865494 3.391228 2.150842 1.083385 14 H 3.878275 3.391155 2.149535 1.083241 2.150671 15 H 3.397301 2.142192 1.083268 2.149472 3.391537 16 H 2.150853 1.082233 2.146034 3.390533 3.864341 17 H 3.178857 3.117608 4.406207 5.438450 5.475584 18 C 3.501985 3.875376 4.961768 5.617591 5.367202 19 C 3.902895 3.843613 4.660043 5.400249 5.440138 20 C 4.812485 4.789290 5.339389 5.859317 5.874037 21 C 5.309087 5.606464 6.184960 6.472035 6.212766 22 C 5.013339 5.621913 6.407147 6.643053 6.135611 23 C 4.150717 4.843738 5.854319 6.242836 5.722823 24 H 4.361286 5.272153 6.372109 6.692947 6.004612 25 H 5.753114 6.503173 7.260136 7.352820 6.698118 26 H 6.208434 6.479583 6.909328 7.077961 6.826157 27 H 5.441030 5.181708 5.511372 6.053620 6.271144 28 H 3.949551 3.523926 4.286980 5.247882 5.539718 29 H 4.583226 5.012667 6.397001 7.264163 6.980360 30 H 4.835889 5.532871 6.866165 7.526086 7.034711 11 12 13 14 15 11 C 0.000000 12 H 1.082327 0.000000 13 H 2.139841 2.471332 0.000000 14 H 3.391767 4.289317 2.478793 0.000000 15 H 3.867925 4.950215 4.288442 2.478003 0.000000 16 H 3.398474 4.289558 4.947725 4.284950 2.467048 17 H 4.509067 4.979822 6.484617 6.428661 4.819711 18 C 4.381942 4.604194 6.192484 6.575820 5.558315 19 C 4.759093 5.207136 6.288113 6.226555 5.051784 20 C 5.376080 5.757973 6.571124 6.547656 5.702765 21 C 5.631879 5.768347 6.749421 7.169929 6.705238 22 C 5.304643 5.216989 6.645340 7.463337 7.087971 23 C 4.680317 4.604158 6.366571 7.183820 6.576553 24 H 4.817801 4.533401 6.590517 7.680516 7.178939 25 H 5.862014 5.597015 7.072880 8.148526 8.000644 26 H 6.384555 6.491871 7.249546 7.667285 7.390204 27 H 5.981095 6.478475 6.954084 6.602065 5.695621 28 H 4.974659 5.597120 6.479263 6.031306 4.479848 29 H 5.743170 5.830356 7.879506 8.323481 6.941048 30 H 5.741801 5.616301 7.810367 8.586912 7.538157 16 17 18 19 20 16 H 0.000000 17 H 2.453494 0.000000 18 C 3.720667 2.180205 0.000000 19 C 3.633417 2.657725 1.398832 0.000000 20 C 4.757905 4.045596 2.428871 1.390408 0.000000 21 C 5.731080 4.848272 2.811596 2.410077 1.390199 22 C 5.783715 4.604039 2.425583 2.771835 2.402369 23 C 4.902800 3.452741 1.400964 2.401294 2.777635 24 H 5.363519 3.801431 2.154352 3.387369 3.861111 25 H 6.744287 5.555905 3.403079 3.855665 3.386409 26 H 6.663045 5.912263 3.894968 3.393617 2.151321 27 H 5.118656 4.714615 3.405769 2.145215 1.083785 28 H 3.082946 2.397903 2.149394 1.084586 2.144089 29 H 4.485639 2.418566 3.477943 4.540311 5.804706 30 H 5.239175 3.056445 2.772404 4.068258 5.048545 21 22 23 24 25 21 C 0.000000 22 C 1.392797 0.000000 23 C 2.413718 1.388346 0.000000 24 H 3.390996 2.140698 1.083696 0.000000 25 H 2.150113 1.083870 2.142142 2.456985 0.000000 26 H 1.083372 2.153072 3.395592 4.284069 2.480711 27 H 2.149223 3.387713 3.861394 4.944865 4.286402 28 H 3.389354 3.856399 3.386384 4.287595 4.940241 29 H 6.203535 5.479246 4.120716 3.843713 6.150837 30 H 5.068618 4.102973 2.816400 2.316309 4.592672 26 27 28 29 30 26 H 0.000000 27 H 2.481323 0.000000 28 H 4.285025 2.462646 0.000000 29 H 7.271049 6.658823 4.601196 0.000000 30 H 6.069688 6.040960 4.545806 1.836323 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.690071 3.263075 0.608949 2 6 0 1.909747 2.283962 -0.929577 3 6 0 1.273344 1.077503 -1.115513 4 6 0 -0.612874 1.477014 0.016715 5 7 0 -0.284364 2.499555 0.578580 6 6 0 -1.677952 0.504595 0.028223 7 6 0 -2.094966 -0.108727 -1.158803 8 6 0 -3.121834 -1.042799 -1.141588 9 6 0 -3.743870 -1.377796 0.056643 10 6 0 -3.330826 -0.776038 1.242756 11 6 0 -2.301101 0.152671 1.235717 12 1 0 -1.973207 0.617530 2.156490 13 1 0 -3.810033 -1.035661 2.179068 14 1 0 -4.545184 -2.106617 0.067902 15 1 0 -3.438705 -1.508164 -2.067059 16 1 0 -1.615044 0.153137 -2.092789 17 1 0 0.701451 0.959093 -2.030175 18 6 0 1.719009 -0.181529 -0.475552 19 6 0 1.524305 -1.402331 -1.130124 20 6 0 1.953423 -2.597453 -0.563751 21 6 0 2.582056 -2.596834 0.676198 22 6 0 2.773160 -1.389827 1.344402 23 6 0 2.343665 -0.197090 0.778346 24 1 0 2.481132 0.730731 1.321162 25 1 0 3.253182 -1.378955 2.316120 26 1 0 2.915469 -3.526575 1.121296 27 1 0 1.796204 -3.529925 -1.093247 28 1 0 1.040022 -1.413745 -2.100519 29 1 0 1.722962 3.109057 -1.601657 30 1 0 2.770010 2.376686 -0.282792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5806892 0.3926484 0.2875373 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1089.3965259270 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.26D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001372 -0.001212 0.000180 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) = -709.467949082 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0042 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 8 0.000177609 0.000090805 -0.000381321 2 6 0.000271623 0.000019035 0.000303430 3 6 -0.000492731 -0.000096446 0.000152976 4 6 0.000100762 -0.000017946 -0.000604785 5 7 -0.000180393 -0.000024250 0.000641260 6 6 -0.000044943 0.000037516 0.000002970 7 6 -0.000039484 -0.000127289 0.000061447 8 6 -0.000004396 -0.000011868 0.000022548 9 6 0.000006941 -0.000014035 -0.000020359 10 6 0.000022122 0.000011148 0.000003393 11 6 -0.000003411 -0.000020029 0.000017838 12 1 -0.000001872 0.000002275 0.000000116 13 1 -0.000003253 -0.000001670 0.000000972 14 1 0.000001667 0.000004310 0.000005077 15 1 0.000003009 0.000002452 -0.000005018 16 1 -0.000018798 0.000237750 -0.000081657 17 1 0.000230528 -0.000153550 -0.000042985 18 6 -0.000014116 0.000075516 0.000024063 19 6 -0.000058625 -0.000029576 0.000096998 20 6 0.000001232 0.000029017 -0.000005185 21 6 -0.000015307 0.000003311 0.000006134 22 6 -0.000009018 0.000016231 -0.000006512 23 6 0.000055748 -0.000014285 -0.000108568 24 1 -0.000008433 0.000013427 -0.000002665 25 1 -0.000000791 0.000004091 -0.000000998 26 1 0.000002462 0.000004819 0.000011569 27 1 0.000005078 -0.000004526 -0.000001956 28 1 0.000001450 0.000008723 -0.000004520 29 1 -0.000004939 -0.000011614 -0.000067326 30 1 0.000020281 -0.000033343 -0.000016936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641260 RMS 0.000135863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334456 RMS 0.000058267 Search for a saddle point. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00598 0.00285 0.00884 0.01424 0.01574 Eigenvalues --- 0.01688 0.01790 0.01945 0.02117 0.02139 Eigenvalues --- 0.02153 0.02171 0.02188 0.02197 0.02199 Eigenvalues --- 0.02202 0.02212 0.02215 0.02217 0.02219 Eigenvalues --- 0.02229 0.02237 0.02303 0.02870 0.03358 Eigenvalues --- 0.04488 0.04957 0.05219 0.06079 0.07750 Eigenvalues --- 0.09337 0.10528 0.12165 0.12265 0.15053 Eigenvalues --- 0.15996 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16763 Eigenvalues --- 0.21514 0.21999 0.21999 0.22000 0.22366 Eigenvalues --- 0.23460 0.23472 0.23575 0.24961 0.33797 Eigenvalues --- 0.34314 0.34407 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35970 0.37834 0.40883 Eigenvalues --- 0.42242 0.42259 0.42447 0.45517 0.46105 Eigenvalues --- 0.46149 0.46493 0.47158 0.47210 0.47433 Eigenvalues --- 0.47869 0.48895 0.84207 0.97668 Eigenvectors required to have negative eigenvalues: R6 D61 R1 D22 D34 1 0.42943 0.42226 0.30876 -0.25878 0.22814 D33 D47 D48 D21 D32 1 0.22021 -0.18844 -0.18002 -0.17338 0.16946 RFO step: Lambda0=1.266285168D-06 Lambda=-1.14244784D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00719901 RMS(Int)= 0.00002964 Iteration 2 RMS(Cart)= 0.00006674 RMS(Int)= 0.00000976 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14593 0.00013 0.00000 -0.00187 -0.00186 4.14407 R2 2.34006 -0.00026 0.00000 0.00003 0.00004 2.34011 R3 2.60146 -0.00026 0.00000 -0.00036 -0.00037 2.60110 R4 2.04175 -0.00001 0.00000 0.00003 0.00003 2.04177 R5 2.04141 0.00002 0.00000 0.00004 0.00004 2.04145 R6 4.22529 0.00017 0.00000 0.00545 0.00545 4.23073 R7 2.05076 -0.00000 0.00000 -0.00021 -0.00022 2.05054 R8 2.79866 -0.00011 0.00000 -0.00056 -0.00056 2.79811 R9 2.29055 -0.00026 0.00000 0.00010 0.00010 2.29065 R10 2.72548 -0.00006 0.00000 -0.00001 -0.00000 2.72548 R11 2.64501 0.00002 0.00000 0.00013 0.00013 2.64514 R12 2.65250 0.00000 0.00000 -0.00000 -0.00000 2.65249 R13 2.62342 0.00001 0.00000 0.00007 0.00007 2.62348 R14 2.04512 0.00004 0.00000 0.00016 0.00016 2.04529 R15 2.62863 0.00001 0.00000 0.00001 0.00001 2.62864 R16 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 R17 2.63180 -0.00001 0.00000 -0.00001 -0.00001 2.63179 R18 2.04703 0.00000 0.00000 0.00001 0.00001 2.04704 R19 2.62045 0.00001 0.00000 0.00001 0.00001 2.62046 R20 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R21 2.04530 -0.00000 0.00000 -0.00001 -0.00001 2.04530 R22 4.63643 0.00004 0.00000 0.01860 0.01859 4.65502 R23 2.64341 -0.00000 0.00000 0.00010 0.00010 2.64351 R24 2.64744 0.00000 0.00000 -0.00006 -0.00006 2.64738 R25 2.62749 -0.00003 0.00000 -0.00013 -0.00013 2.62736 R26 2.04957 0.00001 0.00000 0.00002 0.00002 2.04959 R27 2.62710 0.00001 0.00000 0.00009 0.00009 2.62718 R28 2.04806 0.00000 0.00000 0.00001 0.00001 2.04806 R29 2.63200 0.00002 0.00000 -0.00002 -0.00002 2.63199 R30 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R31 2.62359 -0.00002 0.00000 0.00001 0.00001 2.62361 R32 2.04822 -0.00000 0.00000 -0.00001 -0.00001 2.04821 R33 2.04789 0.00001 0.00000 0.00002 0.00002 2.04791 A1 1.71641 -0.00016 0.00000 0.00083 0.00083 1.71724 A2 1.80167 0.00001 0.00000 0.00041 0.00039 1.80207 A3 1.57009 -0.00006 0.00000 0.00129 0.00129 1.57138 A4 1.55534 0.00002 0.00000 0.00000 0.00001 1.55535 A5 2.10055 0.00003 0.00000 -0.00019 -0.00019 2.10037 A6 2.12261 -0.00002 0.00000 -0.00029 -0.00029 2.12232 A7 2.03147 0.00001 0.00000 0.00006 0.00006 2.03153 A8 1.73655 -0.00001 0.00000 -0.00137 -0.00136 1.73519 A9 2.04102 0.00003 0.00000 0.00143 0.00142 2.04244 A10 2.15024 -0.00001 0.00000 0.00034 0.00034 2.15059 A11 1.57253 -0.00004 0.00000 -0.00451 -0.00452 1.56801 A12 1.75884 0.00002 0.00000 0.00113 0.00113 1.75997 A13 2.01532 -0.00002 0.00000 0.00010 0.00010 2.01542 A14 1.72828 -0.00017 0.00000 -0.00142 -0.00142 1.72685 A15 2.10197 -0.00001 0.00000 0.00078 0.00074 2.10271 A16 2.44220 0.00019 0.00000 -0.00013 -0.00011 2.44209 A17 2.41102 0.00033 0.00000 0.00002 0.00001 2.41103 A18 2.10446 -0.00001 0.00000 0.00010 0.00009 2.10455 A19 2.09874 0.00001 0.00000 -0.00009 -0.00007 2.09866 A20 2.07994 0.00001 0.00000 -0.00002 -0.00002 2.07992 A21 2.09982 -0.00002 0.00000 -0.00009 -0.00008 2.09974 A22 2.08720 0.00006 0.00000 0.00067 0.00066 2.08785 A23 2.09616 -0.00004 0.00000 -0.00059 -0.00058 2.09558 A24 2.09844 0.00002 0.00000 0.00007 0.00007 2.09850 A25 2.08843 -0.00000 0.00000 -0.00003 -0.00003 2.08840 A26 2.09632 -0.00001 0.00000 -0.00004 -0.00004 2.09627 A27 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A28 2.09646 -0.00001 0.00000 0.00000 0.00000 2.09646 A29 2.09584 0.00001 0.00000 -0.00000 -0.00000 2.09584 A30 2.10052 -0.00000 0.00000 -0.00004 -0.00003 2.10048 A31 2.09593 0.00000 0.00000 -0.00001 -0.00001 2.09592 A32 2.08673 -0.00000 0.00000 0.00004 0.00004 2.08677 A33 2.09665 0.00001 0.00000 0.00007 0.00007 2.09673 A34 2.08251 -0.00001 0.00000 -0.00011 -0.00010 2.08240 A35 2.10401 -0.00000 0.00000 0.00003 0.00003 2.10404 A36 2.06707 -0.00009 0.00000 -0.00840 -0.00842 2.05865 A37 2.15905 0.00008 0.00000 0.00700 0.00695 2.16601 A38 2.09190 0.00000 0.00000 -0.00010 -0.00010 2.09181 A39 2.12984 -0.00004 0.00000 -0.00009 -0.00009 2.12975 A40 2.06143 0.00003 0.00000 0.00019 0.00019 2.06162 A41 2.11365 -0.00001 0.00000 -0.00010 -0.00010 2.11355 A42 2.08290 0.00000 0.00000 -0.00004 -0.00004 2.08286 A43 2.08658 0.00001 0.00000 0.00014 0.00014 2.08672 A44 2.09728 -0.00001 0.00000 -0.00005 -0.00005 2.09723 A45 2.08950 0.00001 0.00000 0.00006 0.00006 2.08957 A46 2.09640 -0.00000 0.00000 -0.00002 -0.00002 2.09639 A47 2.08327 0.00002 0.00000 0.00010 0.00010 2.08338 A48 2.10044 -0.00002 0.00000 -0.00013 -0.00013 2.10031 A49 2.09946 0.00000 0.00000 0.00002 0.00002 2.09949 A50 2.10186 -0.00000 0.00000 -0.00002 -0.00002 2.10184 A51 2.09390 0.00001 0.00000 0.00007 0.00007 2.09397 A52 2.08739 -0.00000 0.00000 -0.00004 -0.00004 2.08734 A53 2.10877 -0.00002 0.00000 -0.00013 -0.00013 2.10864 A54 2.08905 -0.00000 0.00000 -0.00005 -0.00005 2.08900 A55 2.08526 0.00003 0.00000 0.00019 0.00019 2.08545 D1 -0.21661 0.00001 0.00000 -0.00531 -0.00531 -0.22192 D2 1.89979 0.00002 0.00000 -0.00510 -0.00510 1.89469 D3 -2.35186 0.00003 0.00000 -0.00506 -0.00506 -2.35692 D4 0.06233 -0.00000 0.00000 0.00084 0.00083 0.06316 D5 0.19683 -0.00002 0.00000 0.00483 0.00482 0.20165 D6 1.85473 -0.00005 0.00000 -0.00074 -0.00075 1.85397 D7 -1.71662 -0.00003 0.00000 0.00429 0.00429 -1.71233 D8 -1.51122 0.00004 0.00000 0.00309 0.00309 -1.50813 D9 0.14668 0.00000 0.00000 -0.00248 -0.00249 0.14420 D10 2.85852 0.00003 0.00000 0.00255 0.00255 2.86107 D11 1.89402 0.00000 0.00000 0.00500 0.00500 1.89902 D12 -2.73127 -0.00004 0.00000 -0.00056 -0.00057 -2.73184 D13 -0.01943 -0.00001 0.00000 0.00446 0.00446 -0.01497 D14 -0.20797 0.00002 0.00000 -0.00529 -0.00529 -0.21326 D15 3.06073 -0.00001 0.00000 -0.00070 -0.00070 3.06004 D16 -2.25639 -0.00001 0.00000 -0.00577 -0.00577 -2.26216 D17 1.01231 -0.00003 0.00000 -0.00118 -0.00118 1.01113 D18 2.00254 0.00001 0.00000 -0.00502 -0.00502 1.99752 D19 -1.01194 -0.00001 0.00000 -0.00043 -0.00043 -1.01236 D20 -2.26837 0.00008 0.00000 0.01369 0.01372 -2.25465 D21 -0.51052 0.00006 0.00000 0.00996 0.00998 -0.50054 D22 1.26970 0.00006 0.00000 0.00903 0.00904 1.27874 D23 -2.59455 0.00007 0.00000 -0.00018 -0.00018 -2.59473 D24 0.54206 0.00006 0.00000 0.00049 0.00049 0.54255 D25 1.78656 0.00007 0.00000 0.00055 0.00055 1.78711 D26 -1.36001 0.00006 0.00000 0.00122 0.00122 -1.35879 D27 0.12304 0.00010 0.00000 0.00508 0.00509 0.12813 D28 -3.02353 0.00010 0.00000 0.00575 0.00576 -3.01778 D29 0.05482 -0.00002 0.00000 0.00201 0.00202 0.05684 D30 3.02580 -0.00002 0.00000 -0.00407 -0.00408 3.02172 D31 -0.80581 -0.00003 0.00000 -0.01055 -0.01055 -0.81636 D32 2.32532 -0.00003 0.00000 -0.01118 -0.01120 2.31412 D33 2.53152 -0.00002 0.00000 -0.00341 -0.00340 2.52812 D34 -0.62054 -0.00002 0.00000 -0.00404 -0.00405 -0.62459 D35 -3.14021 -0.00000 0.00000 -0.00069 -0.00071 -3.14092 D36 -0.00388 -0.00002 0.00000 -0.00170 -0.00172 -0.00560 D37 0.01173 0.00000 0.00000 -0.00006 -0.00007 0.01166 D38 -3.13512 -0.00001 0.00000 -0.00107 -0.00108 -3.13620 D39 3.13417 0.00001 0.00000 0.00053 0.00055 3.13472 D40 -0.00121 0.00001 0.00000 0.00070 0.00071 -0.00049 D41 -0.01774 -0.00000 0.00000 -0.00009 -0.00009 -0.01783 D42 3.13007 -0.00000 0.00000 0.00008 0.00008 3.13014 D43 -0.00118 -0.00000 0.00000 0.00006 0.00007 -0.00112 D44 3.13750 -0.00001 0.00000 -0.00019 -0.00019 3.13731 D45 -3.13749 0.00001 0.00000 0.00107 0.00108 -3.13641 D46 0.00119 0.00001 0.00000 0.00082 0.00082 0.00201 D47 0.46940 0.00006 0.00000 0.00992 0.00987 0.47927 D48 -2.67744 0.00005 0.00000 0.00891 0.00886 -2.66858 D49 -0.00351 0.00000 0.00000 0.00010 0.00009 -0.00342 D50 3.14120 0.00000 0.00000 -0.00007 -0.00007 3.14113 D51 3.14101 0.00000 0.00000 0.00035 0.00035 3.14136 D52 0.00253 0.00000 0.00000 0.00018 0.00019 0.00272 D53 -0.00255 -0.00000 0.00000 -0.00025 -0.00025 -0.00280 D54 -3.13840 -0.00000 0.00000 -0.00021 -0.00021 -3.13861 D55 3.13592 0.00000 0.00000 -0.00009 -0.00009 3.13584 D56 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D57 0.01325 0.00000 0.00000 0.00025 0.00025 0.01350 D58 -3.13463 0.00000 0.00000 0.00008 0.00008 -3.13455 D59 -3.13405 -0.00000 0.00000 0.00020 0.00020 -3.13385 D60 0.00125 -0.00000 0.00000 0.00003 0.00003 0.00129 D61 -0.00993 -0.00009 0.00000 -0.01921 -0.01922 -0.02915 D62 3.12187 -0.00001 0.00000 0.00021 0.00021 3.12207 D63 -0.00797 -0.00001 0.00000 -0.00008 -0.00008 -0.00805 D64 -0.01494 -0.00000 0.00000 -0.00044 -0.00044 -0.01537 D65 3.13842 -0.00000 0.00000 -0.00072 -0.00072 3.13769 D66 -3.12119 0.00001 0.00000 0.00003 0.00003 -3.12115 D67 0.03619 0.00001 0.00000 -0.00028 -0.00028 0.03590 D68 0.01551 0.00001 0.00000 0.00069 0.00069 0.01620 D69 -3.11031 -0.00000 0.00000 0.00038 0.00038 -3.10993 D70 0.00578 -0.00000 0.00000 -0.00025 -0.00025 0.00553 D71 -3.13534 -0.00000 0.00000 0.00012 0.00012 -3.13522 D72 3.13558 -0.00000 0.00000 0.00004 0.00004 3.13562 D73 -0.00553 -0.00000 0.00000 0.00041 0.00041 -0.00512 D74 0.00318 0.00001 0.00000 0.00068 0.00068 0.00386 D75 3.13904 0.00001 0.00000 0.00027 0.00027 3.13931 D76 -3.13890 0.00001 0.00000 0.00031 0.00031 -3.13858 D77 -0.00304 0.00000 0.00000 -0.00010 -0.00010 -0.00313 D78 -0.00258 -0.00001 0.00000 -0.00043 -0.00043 -0.00300 D79 3.13087 -0.00000 0.00000 -0.00037 -0.00037 3.13050 D80 -3.13844 -0.00000 0.00000 -0.00002 -0.00002 -3.13845 D81 -0.00499 -0.00000 0.00000 0.00004 0.00004 -0.00495 D82 -0.00697 -0.00000 0.00000 -0.00027 -0.00027 -0.00724 D83 3.11887 0.00001 0.00000 0.00004 0.00004 3.11892 D84 -3.14045 -0.00000 0.00000 -0.00032 -0.00032 -3.14077 D85 -0.01460 0.00000 0.00000 -0.00001 -0.00001 -0.01462 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.037336 0.001800 NO RMS Displacement 0.007196 0.001200 NO Predicted change in Energy=-5.093619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012459 0.028806 0.040604 2 6 0 -0.010910 0.018569 2.233525 3 6 0 1.328959 -0.002844 2.547982 4 6 0 2.186650 0.436212 0.527126 5 7 0 1.186328 0.281478 -0.139764 6 6 0 3.607422 0.619000 0.359460 7 6 0 4.327220 1.443574 1.231961 8 6 0 5.694567 1.616077 1.064796 9 6 0 6.360707 0.969322 0.028993 10 6 0 5.652449 0.142983 -0.839976 11 6 0 4.287826 -0.040807 -0.675871 12 1 0 3.735331 -0.687361 -1.345305 13 1 0 6.167055 -0.365193 -1.646611 14 1 0 7.427582 1.105612 -0.099948 15 1 0 6.240573 2.259790 1.743752 16 1 0 3.810804 1.951897 2.035911 17 1 0 1.760976 0.917198 2.927876 18 6 0 2.060418 -1.241842 2.897711 19 6 0 3.133595 -1.187595 3.793383 20 6 0 3.823795 -2.338236 4.157644 21 6 0 3.457784 -3.569893 3.626759 22 6 0 2.398307 -3.637459 2.725202 23 6 0 1.710354 -2.487760 2.361280 24 1 0 0.902129 -2.554750 1.642457 25 1 0 2.111275 -4.591055 2.297378 26 1 0 3.994971 -4.468004 3.906987 27 1 0 4.648167 -2.271323 4.858025 28 1 0 3.423831 -0.232611 4.217788 29 1 0 -0.557984 0.950273 2.238895 30 1 0 -0.602051 -0.885400 2.213033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.192945 0.000000 3 C 2.843825 1.376441 0.000000 4 C 2.288834 2.813449 2.238808 0.000000 5 N 1.238332 2.671143 2.706503 1.212158 0.000000 6 C 3.681513 4.118855 3.219893 1.442262 2.494964 7 C 4.717383 4.674734 3.579610 2.468524 3.619019 8 C 6.011534 6.039075 4.886643 3.739874 4.853487 9 C 6.442200 6.808920 5.710420 4.237346 5.222625 10 C 5.734077 6.444806 5.494733 3.737207 4.522799 11 C 4.360118 5.191073 4.376021 2.467730 3.163948 12 H 4.059503 5.228832 4.627836 2.677092 2.981508 13 H 6.417812 7.305476 6.413507 4.605541 5.243702 14 H 7.518874 7.871336 6.740431 5.320591 6.295557 15 H 6.854079 6.659128 5.467198 4.608678 5.745150 16 H 4.721956 4.287459 3.200435 2.685445 3.796279 17 H 3.502948 2.104575 1.085097 2.485185 3.185086 18 C 3.751589 2.513996 1.480695 2.907142 3.508674 19 C 5.045853 3.711590 2.492262 3.768540 4.628139 20 C 6.104896 4.895072 3.777470 4.853707 5.682152 21 C 6.152538 5.181698 4.291794 5.222297 5.846304 22 C 5.143963 4.405975 3.792801 4.633695 5.003498 23 C 3.832326 3.043149 2.520937 3.484334 3.768090 24 H 3.174455 2.793738 2.741237 3.440902 3.361736 25 H 5.562948 5.075074 4.661169 5.330374 5.526008 26 H 7.157493 6.243148 5.375144 6.224533 6.842678 27 H 7.086576 5.817096 4.636749 5.669788 6.593862 28 H 5.415283 3.974649 2.688780 3.949548 4.925339 29 H 2.445237 1.080459 2.136474 3.275275 3.024555 30 H 2.429575 1.080290 2.149394 3.516503 3.177350 6 7 8 9 10 6 C 0.000000 7 C 1.399746 0.000000 8 C 2.418230 1.388287 0.000000 9 C 2.795087 2.409796 1.391014 0.000000 10 C 2.418134 2.782209 2.408305 1.392686 0.000000 11 C 1.403639 2.417594 2.784620 2.411230 1.386689 12 H 2.151548 3.396103 3.866913 3.394981 2.149458 13 H 3.397745 3.865592 3.391224 2.150833 1.083385 14 H 3.878333 3.391231 2.149545 1.083247 2.150673 15 H 3.397343 2.142209 1.083268 2.149450 3.391521 16 H 2.151388 1.082318 2.145787 3.390454 3.864524 17 H 3.177270 3.120706 4.408246 5.437257 5.471716 18 C 3.506946 3.889032 4.973361 5.622390 5.365699 19 C 3.908980 3.861175 4.675933 5.407141 5.439033 20 C 4.818534 4.807821 5.357433 5.866994 5.871680 21 C 5.314551 5.623685 6.201705 6.478839 6.209164 22 C 5.017582 5.636254 6.420430 6.647750 6.131205 23 C 4.154288 4.855794 5.864836 6.246340 5.719175 24 H 4.363185 5.280753 6.379417 6.694657 6.000481 25 H 5.756618 6.516308 7.272395 7.356700 6.692833 26 H 6.213915 6.497146 6.926956 7.085200 6.822176 27 H 5.447403 5.201135 5.531312 6.062517 6.269343 28 H 3.955457 3.541309 4.302935 5.255082 5.539745 29 H 4.581772 5.012233 6.396577 7.263079 6.978585 30 H 4.839279 5.539344 6.871917 7.529278 7.035425 11 12 13 14 15 11 C 0.000000 12 H 1.082324 0.000000 13 H 2.139874 2.471408 0.000000 14 H 3.391759 4.289334 2.478782 0.000000 15 H 3.867886 4.950173 4.288415 2.477973 0.000000 16 H 3.398850 4.289988 4.947907 4.284761 2.466563 17 H 4.504413 4.973204 6.479505 6.427569 4.824053 18 C 4.378849 4.595211 6.187394 6.580498 5.573755 19 C 4.756218 5.197926 6.282656 6.233390 5.073339 20 C 5.371813 5.745926 6.563014 6.555491 5.727961 21 C 5.626370 5.753907 6.739339 7.176907 6.728658 22 C 5.298441 5.201897 6.635053 7.468052 7.106602 23 C 4.674957 4.591376 6.358511 7.187257 6.591165 24 H 4.812224 4.521161 6.582672 7.682172 7.189509 25 H 5.855112 5.580817 7.061325 8.152441 8.018209 26 H 6.378747 6.476669 7.238332 7.674864 7.415223 27 H 5.977378 6.467109 6.946268 6.611379 5.724110 28 H 4.973044 5.590333 6.475649 6.038518 4.501883 29 H 5.741078 5.827597 7.877421 8.322475 6.941209 30 H 5.741951 5.613721 7.809498 8.590054 7.545459 16 17 18 19 20 16 H 0.000000 17 H 2.463331 0.000000 18 C 3.742528 2.179915 0.000000 19 C 3.661110 2.657694 1.398885 0.000000 20 C 4.786143 4.045418 2.428788 1.390338 0.000000 21 C 5.757220 4.847843 2.811399 2.410023 1.390246 22 C 5.806131 4.603495 2.425471 2.771911 2.402475 23 C 4.922226 3.452149 1.400934 2.401451 2.777754 24 H 5.378203 3.800572 2.154304 3.387483 3.861241 25 H 6.765129 5.555276 3.402972 3.855737 3.386518 26 H 6.689541 5.911835 3.894773 3.393517 2.151288 27 H 5.147920 4.714659 3.405746 2.145194 1.083789 28 H 3.111657 2.398129 2.149429 1.084596 2.144119 29 H 4.486732 2.419373 3.477849 4.540338 5.804816 30 H 5.249278 3.056838 2.772107 4.067417 5.047808 21 22 23 24 25 21 C 0.000000 22 C 1.392788 0.000000 23 C 2.413703 1.388354 0.000000 24 H 3.391068 2.140829 1.083707 0.000000 25 H 2.150141 1.083866 2.142118 2.457132 0.000000 26 H 1.083375 2.153081 3.395594 4.284193 2.480785 27 H 2.149259 3.387791 3.861519 4.944999 4.286477 28 H 3.389383 3.856488 3.386491 4.287615 4.940324 29 H 6.203584 5.479365 4.120729 3.843547 6.150990 30 H 5.068273 4.103450 2.817224 2.318371 4.593597 26 27 28 29 30 26 H 0.000000 27 H 2.481238 0.000000 28 H 4.285014 2.462772 0.000000 29 H 7.271153 6.659019 4.601096 0.000000 30 H 6.069362 6.039997 4.544547 1.836384 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.691429 3.257803 0.615613 2 6 0 1.906659 2.285947 -0.929613 3 6 0 1.272859 1.078467 -1.116373 4 6 0 -0.615991 1.476866 0.017552 5 7 0 -0.284550 2.496295 0.583449 6 6 0 -1.681122 0.504509 0.029176 7 6 0 -2.107168 -0.099308 -1.159596 8 6 0 -3.133517 -1.033993 -1.141891 9 6 0 -3.746069 -1.379012 0.058385 10 6 0 -3.324131 -0.786628 1.246082 11 6 0 -2.294740 0.142459 1.238555 12 1 0 -1.959841 0.600024 2.160456 13 1 0 -3.796061 -1.053943 2.183923 14 1 0 -4.547017 -2.108238 0.069949 15 1 0 -3.457581 -1.491826 -2.068628 16 1 0 -1.635697 0.170684 -2.095669 17 1 0 0.696822 0.959867 -2.028268 18 6 0 1.720780 -0.180121 -0.477795 19 6 0 1.528012 -1.400640 -1.133579 20 6 0 1.959108 -2.595492 -0.568314 21 6 0 2.588059 -2.594837 0.671526 22 6 0 2.776749 -1.388215 1.341092 23 6 0 2.345000 -0.195689 0.776288 24 1 0 2.480551 0.731919 1.319970 25 1 0 3.256673 -1.377419 2.312854 26 1 0 2.923225 -3.524439 1.115603 27 1 0 1.803545 -3.527779 -1.098635 28 1 0 1.043454 -1.411874 -2.103851 29 1 0 1.716134 3.111783 -1.599752 30 1 0 2.769280 2.378869 -0.285968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5811137 0.3918617 0.2873656 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1089.1712463439 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.26D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001010 -0.000647 -0.000307 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) = -709.467957369 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0042 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 8 0.000175587 0.000136808 -0.000585143 2 6 0.000320850 -0.000007497 0.000538114 3 6 -0.000484453 -0.000024195 0.000053656 4 6 0.000086792 -0.000152652 -0.000909661 5 7 -0.000170471 0.000005275 0.000910408 6 6 -0.000043366 0.000066910 0.000112561 7 6 0.000002670 -0.000061658 0.000052292 8 6 -0.000013547 -0.000012889 0.000020899 9 6 -0.000002071 -0.000018873 -0.000025480 10 6 0.000024513 0.000006530 0.000010963 11 6 -0.000009381 -0.000017052 0.000016243 12 1 0.000003759 -0.000003143 -0.000000504 13 1 -0.000005825 -0.000005238 0.000001808 14 1 -0.000001487 0.000004721 0.000005312 15 1 0.000001301 0.000000446 -0.000002278 16 1 -0.000070243 0.000149107 -0.000101798 17 1 0.000152385 -0.000099422 0.000080169 18 6 0.000054653 0.000114804 -0.000025754 19 6 -0.000055962 -0.000015272 0.000056893 20 6 -0.000018407 -0.000011180 0.000027730 21 6 0.000023691 0.000004416 -0.000012272 22 6 -0.000020283 0.000009462 0.000003002 23 6 0.000026063 -0.000048303 -0.000055120 24 1 0.000001365 0.000013841 0.000000854 25 1 0.000007518 -0.000004184 0.000000737 26 1 -0.000002234 -0.000000421 0.000007124 27 1 0.000005763 -0.000005219 -0.000007081 28 1 -0.000004139 0.000006702 -0.000005565 29 1 -0.000013434 -0.000008844 -0.000111289 30 1 0.000028393 -0.000022980 -0.000056822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910408 RMS 0.000179338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467548 RMS 0.000073816 Search for a saddle point. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00522 0.00095 0.00568 0.01409 0.01573 Eigenvalues --- 0.01690 0.01789 0.01944 0.02118 0.02137 Eigenvalues --- 0.02153 0.02171 0.02188 0.02196 0.02198 Eigenvalues --- 0.02202 0.02208 0.02215 0.02217 0.02219 Eigenvalues --- 0.02228 0.02237 0.02253 0.02868 0.03314 Eigenvalues --- 0.04488 0.04965 0.05236 0.06063 0.07736 Eigenvalues --- 0.09304 0.10513 0.12160 0.12264 0.15015 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16756 Eigenvalues --- 0.21511 0.21998 0.21999 0.22000 0.22348 Eigenvalues --- 0.23436 0.23466 0.23478 0.24959 0.33780 Eigenvalues --- 0.34295 0.34403 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35970 0.37829 0.40879 Eigenvalues --- 0.42242 0.42259 0.42447 0.45514 0.46104 Eigenvalues --- 0.46148 0.46492 0.47157 0.47209 0.47433 Eigenvalues --- 0.47869 0.48860 0.84139 0.97655 Eigenvectors required to have negative eigenvalues: R6 R1 D61 R22 D34 1 -0.48482 -0.29964 -0.28672 -0.27870 -0.21074 D33 D22 A11 D23 D12 1 -0.20631 0.20123 0.16465 0.16262 0.15350 RFO step: Lambda0=5.466409240D-06 Lambda=-2.85274848D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02593724 RMS(Int)= 0.00038575 Iteration 2 RMS(Cart)= 0.00078917 RMS(Int)= 0.00011670 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00011670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14407 0.00024 0.00000 -0.00478 -0.00470 4.13937 R2 2.34011 -0.00030 0.00000 0.00048 0.00056 2.34066 R3 2.60110 -0.00029 0.00000 -0.00018 -0.00020 2.60089 R4 2.04177 -0.00000 0.00000 0.00008 0.00008 2.04185 R5 2.04145 0.00000 0.00000 0.00000 0.00000 2.04146 R6 4.23073 0.00021 0.00000 0.00476 0.00473 4.23547 R7 2.05054 0.00002 0.00000 -0.00032 -0.00040 2.05013 R8 2.79811 -0.00005 0.00000 -0.00065 -0.00065 2.79746 R9 2.29065 -0.00039 0.00000 0.00008 0.00008 2.29073 R10 2.72548 -0.00007 0.00000 -0.00032 -0.00028 2.72520 R11 2.64514 0.00001 0.00000 0.00041 0.00041 2.64554 R12 2.65249 0.00000 0.00000 -0.00036 -0.00038 2.65211 R13 2.62348 -0.00000 0.00000 -0.00015 -0.00017 2.62331 R14 2.04529 0.00002 0.00000 0.00046 0.00047 2.04575 R15 2.62864 0.00001 0.00000 0.00027 0.00029 2.62893 R16 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04709 R17 2.63179 -0.00002 0.00000 -0.00018 -0.00013 2.63166 R18 2.04704 -0.00000 0.00000 0.00001 0.00001 2.04705 R19 2.62046 0.00000 0.00000 0.00019 0.00021 2.62067 R20 2.04730 -0.00000 0.00000 -0.00002 -0.00002 2.04728 R21 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R22 4.65502 0.00000 0.00000 0.04637 0.04628 4.70130 R23 2.64351 -0.00001 0.00000 0.00009 0.00009 2.64360 R24 2.64738 0.00004 0.00000 0.00026 0.00026 2.64764 R25 2.62736 0.00001 0.00000 -0.00002 -0.00002 2.62734 R26 2.04959 0.00000 0.00000 0.00003 0.00003 2.04962 R27 2.62718 -0.00000 0.00000 0.00013 0.00013 2.62731 R28 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R29 2.63199 0.00001 0.00000 -0.00007 -0.00007 2.63192 R30 2.04728 0.00000 0.00000 0.00003 0.00003 2.04731 R31 2.62361 -0.00001 0.00000 0.00010 0.00010 2.62371 R32 2.04821 0.00000 0.00000 0.00003 0.00003 2.04824 R33 2.04791 -0.00000 0.00000 -0.00003 -0.00003 2.04788 A1 1.71724 -0.00024 0.00000 0.00142 0.00149 1.71873 A2 1.80207 0.00000 0.00000 0.00049 0.00039 1.80246 A3 1.57138 -0.00007 0.00000 0.00152 0.00153 1.57291 A4 1.55535 -0.00000 0.00000 0.00091 0.00098 1.55633 A5 2.10037 0.00003 0.00000 0.00019 0.00019 2.10055 A6 2.12232 -0.00000 0.00000 -0.00090 -0.00089 2.12143 A7 2.03153 -0.00000 0.00000 -0.00003 -0.00004 2.03149 A8 1.73519 -0.00001 0.00000 -0.00197 -0.00191 1.73328 A9 2.04244 -0.00000 0.00000 0.00261 0.00262 2.04506 A10 2.15059 0.00002 0.00000 0.00016 0.00018 2.15076 A11 1.56801 0.00002 0.00000 -0.00528 -0.00540 1.56261 A12 1.75997 -0.00002 0.00000 0.00152 0.00149 1.76146 A13 2.01542 -0.00001 0.00000 -0.00052 -0.00052 2.01490 A14 1.72685 -0.00021 0.00000 -0.00133 -0.00129 1.72556 A15 2.10271 -0.00007 0.00000 -0.00267 -0.00314 2.09957 A16 2.44209 0.00029 0.00000 0.00272 0.00310 2.44519 A17 2.41103 0.00047 0.00000 -0.00106 -0.00118 2.40985 A18 2.10455 0.00001 0.00000 -0.00092 -0.00116 2.10339 A19 2.09866 -0.00002 0.00000 0.00063 0.00084 2.09951 A20 2.07992 0.00001 0.00000 0.00027 0.00030 2.08022 A21 2.09974 -0.00002 0.00000 -0.00026 -0.00021 2.09953 A22 2.08785 0.00005 0.00000 0.00059 0.00032 2.08817 A23 2.09558 -0.00003 0.00000 -0.00034 -0.00012 2.09546 A24 2.09850 0.00001 0.00000 -0.00005 -0.00011 2.09840 A25 2.08840 -0.00000 0.00000 0.00015 0.00018 2.08858 A26 2.09627 -0.00001 0.00000 -0.00010 -0.00007 2.09620 A27 2.09088 0.00000 0.00000 0.00023 0.00025 2.09113 A28 2.09646 -0.00001 0.00000 -0.00021 -0.00022 2.09624 A29 2.09584 0.00001 0.00000 -0.00002 -0.00003 2.09581 A30 2.10048 -0.00001 0.00000 -0.00017 -0.00015 2.10033 A31 2.09592 0.00001 0.00000 0.00009 0.00008 2.09600 A32 2.08677 -0.00000 0.00000 0.00008 0.00007 2.08684 A33 2.09673 0.00000 0.00000 -0.00002 -0.00007 2.09666 A34 2.08240 0.00000 0.00000 -0.00001 0.00002 2.08242 A35 2.10404 -0.00001 0.00000 0.00003 0.00006 2.10410 A36 2.05865 -0.00005 0.00000 -0.02526 -0.02565 2.03301 A37 2.16601 0.00001 0.00000 0.01505 0.01433 2.18034 A38 2.09181 0.00002 0.00000 0.00010 0.00010 2.09191 A39 2.12975 -0.00001 0.00000 -0.00021 -0.00021 2.12954 A40 2.06162 -0.00000 0.00000 0.00011 0.00011 2.06173 A41 2.11355 -0.00000 0.00000 -0.00014 -0.00014 2.11342 A42 2.08286 -0.00001 0.00000 -0.00033 -0.00033 2.08253 A43 2.08672 0.00001 0.00000 0.00047 0.00047 2.08718 A44 2.09723 0.00000 0.00000 0.00004 0.00004 2.09727 A45 2.08957 0.00001 0.00000 0.00022 0.00022 2.08979 A46 2.09639 -0.00001 0.00000 -0.00026 -0.00026 2.09613 A47 2.08338 0.00000 0.00000 0.00012 0.00012 2.08350 A48 2.10031 -0.00000 0.00000 -0.00015 -0.00015 2.10016 A49 2.09949 0.00000 0.00000 0.00003 0.00003 2.09952 A50 2.10184 -0.00000 0.00000 -0.00006 -0.00006 2.10178 A51 2.09397 -0.00001 0.00000 -0.00008 -0.00008 2.09388 A52 2.08734 0.00001 0.00000 0.00014 0.00014 2.08749 A53 2.10864 -0.00000 0.00000 -0.00008 -0.00008 2.10855 A54 2.08900 -0.00001 0.00000 -0.00040 -0.00040 2.08860 A55 2.08545 0.00001 0.00000 0.00046 0.00046 2.08591 D1 -0.22192 0.00004 0.00000 -0.00824 -0.00824 -0.23016 D2 1.89469 0.00004 0.00000 -0.00756 -0.00756 1.88713 D3 -2.35692 0.00004 0.00000 -0.00762 -0.00763 -2.36455 D4 0.06316 -0.00001 0.00000 0.00129 0.00126 0.06442 D5 0.20165 -0.00004 0.00000 0.00758 0.00758 0.20923 D6 1.85397 -0.00003 0.00000 0.00107 0.00094 1.85492 D7 -1.71233 -0.00002 0.00000 0.00708 0.00707 -1.70527 D8 -1.50813 0.00003 0.00000 0.00539 0.00543 -1.50269 D9 0.14420 0.00005 0.00000 -0.00113 -0.00120 0.14299 D10 2.86107 0.00005 0.00000 0.00489 0.00492 2.86599 D11 1.89902 -0.00005 0.00000 0.00873 0.00875 1.90777 D12 -2.73184 -0.00003 0.00000 0.00221 0.00211 -2.72973 D13 -0.01497 -0.00002 0.00000 0.00823 0.00824 -0.00673 D14 -0.21326 0.00004 0.00000 -0.00830 -0.00832 -0.22158 D15 3.06004 -0.00002 0.00000 -0.00132 -0.00138 3.05866 D16 -2.26216 0.00004 0.00000 -0.00981 -0.00984 -2.27200 D17 1.01113 -0.00002 0.00000 -0.00284 -0.00290 1.00824 D18 1.99752 0.00005 0.00000 -0.00831 -0.00830 1.98923 D19 -1.01236 -0.00001 0.00000 -0.00133 -0.00136 -1.01372 D20 -2.25465 0.00005 0.00000 0.04199 0.04223 -2.21242 D21 -0.50054 0.00005 0.00000 0.03727 0.03750 -0.46304 D22 1.27874 0.00004 0.00000 0.03634 0.03649 1.31522 D23 -2.59473 0.00005 0.00000 -0.00196 -0.00197 -2.59670 D24 0.54255 0.00004 0.00000 -0.00092 -0.00093 0.54162 D25 1.78711 0.00007 0.00000 -0.00068 -0.00075 1.78636 D26 -1.35879 0.00005 0.00000 0.00037 0.00029 -1.35850 D27 0.12813 0.00006 0.00000 0.00466 0.00475 0.13287 D28 -3.01778 0.00005 0.00000 0.00571 0.00579 -3.01199 D29 0.05684 -0.00002 0.00000 0.00323 0.00326 0.06009 D30 3.02172 -0.00001 0.00000 -0.00703 -0.00715 3.01458 D31 -0.81636 -0.00003 0.00000 -0.03779 -0.03781 -0.85416 D32 2.31412 -0.00003 0.00000 -0.03987 -0.04003 2.27410 D33 2.52812 -0.00005 0.00000 -0.02625 -0.02618 2.50194 D34 -0.62459 -0.00005 0.00000 -0.02833 -0.02839 -0.65298 D35 -3.14092 0.00001 0.00000 -0.00241 -0.00263 3.13964 D36 -0.00560 0.00000 0.00000 -0.00452 -0.00474 -0.01034 D37 0.01166 0.00001 0.00000 -0.00036 -0.00044 0.01123 D38 -3.13620 0.00000 0.00000 -0.00246 -0.00255 -3.13874 D39 3.13472 0.00000 0.00000 0.00238 0.00255 3.13727 D40 -0.00049 -0.00000 0.00000 0.00185 0.00198 0.00149 D41 -0.01783 0.00000 0.00000 0.00032 0.00035 -0.01748 D42 3.13014 -0.00000 0.00000 -0.00020 -0.00022 3.12992 D43 -0.00112 -0.00001 0.00000 0.00004 0.00011 -0.00101 D44 3.13731 -0.00000 0.00000 -0.00034 -0.00032 3.13699 D45 -3.13641 -0.00000 0.00000 0.00215 0.00223 -3.13418 D46 0.00201 -0.00000 0.00000 0.00177 0.00180 0.00381 D47 0.47927 0.00008 0.00000 0.03813 0.03760 0.51687 D48 -2.66858 0.00008 0.00000 0.03603 0.03549 -2.63309 D49 -0.00342 0.00000 0.00000 0.00032 0.00030 -0.00312 D50 3.14113 0.00000 0.00000 0.00011 0.00008 3.14122 D51 3.14136 -0.00000 0.00000 0.00070 0.00073 -3.14109 D52 0.00272 -0.00000 0.00000 0.00050 0.00052 0.00324 D53 -0.00280 0.00000 0.00000 -0.00035 -0.00038 -0.00318 D54 -3.13861 0.00000 0.00000 -0.00011 -0.00010 -3.13871 D55 3.13584 0.00000 0.00000 -0.00014 -0.00016 3.13567 D56 0.00003 0.00000 0.00000 0.00010 0.00011 0.00014 D57 0.01350 -0.00001 0.00000 0.00003 0.00005 0.01355 D58 -3.13455 -0.00000 0.00000 0.00056 0.00063 -3.13392 D59 -3.13385 -0.00000 0.00000 -0.00022 -0.00023 -3.13408 D60 0.00129 -0.00000 0.00000 0.00032 0.00035 0.00164 D61 -0.02915 -0.00011 0.00000 -0.07618 -0.07620 -0.10536 D62 3.12207 -0.00001 0.00000 0.00005 0.00005 3.12212 D63 -0.00805 -0.00001 0.00000 -0.00051 -0.00051 -0.00855 D64 -0.01537 0.00000 0.00000 -0.00095 -0.00095 -0.01633 D65 3.13769 0.00000 0.00000 -0.00151 -0.00151 3.13618 D66 -3.12115 0.00001 0.00000 -0.00025 -0.00025 -3.12140 D67 0.03590 0.00001 0.00000 0.00096 0.00096 0.03687 D68 0.01620 -0.00001 0.00000 0.00078 0.00078 0.01698 D69 -3.10993 -0.00000 0.00000 0.00199 0.00199 -3.10794 D70 0.00553 0.00000 0.00000 0.00076 0.00076 0.00629 D71 -3.13522 -0.00000 0.00000 -0.00023 -0.00023 -3.13545 D72 3.13562 0.00000 0.00000 0.00131 0.00132 3.13694 D73 -0.00512 -0.00001 0.00000 0.00033 0.00033 -0.00480 D74 0.00386 -0.00001 0.00000 -0.00037 -0.00037 0.00349 D75 3.13931 -0.00000 0.00000 0.00006 0.00006 3.13936 D76 -3.13858 -0.00000 0.00000 0.00063 0.00063 -3.13796 D77 -0.00313 0.00001 0.00000 0.00105 0.00105 -0.00209 D78 -0.00300 0.00000 0.00000 0.00019 0.00019 -0.00281 D79 3.13050 0.00000 0.00000 -0.00044 -0.00044 3.13006 D80 -3.13845 -0.00000 0.00000 -0.00023 -0.00023 -3.13868 D81 -0.00495 -0.00000 0.00000 -0.00086 -0.00086 -0.00581 D82 -0.00724 0.00000 0.00000 -0.00041 -0.00041 -0.00765 D83 3.11892 0.00000 0.00000 -0.00163 -0.00163 3.11729 D84 -3.14077 0.00000 0.00000 0.00022 0.00022 -3.14055 D85 -0.01462 0.00000 0.00000 -0.00099 -0.00099 -0.01561 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.123186 0.001800 NO RMS Displacement 0.026140 0.001200 NO Predicted change in Energy=-1.182998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.014640 0.028899 0.051804 2 6 0 -0.007327 0.022679 2.242242 3 6 0 1.333044 -0.003670 2.553698 4 6 0 2.184497 0.445252 0.529599 5 7 0 1.182632 0.286191 -0.134026 6 6 0 3.605252 0.627065 0.361988 7 6 0 4.317630 1.481847 1.211551 8 6 0 5.685600 1.651675 1.047530 9 6 0 6.359617 0.972373 0.037778 10 6 0 5.658728 0.116545 -0.808209 11 6 0 4.293341 -0.064745 -0.646759 12 1 0 3.746428 -0.734455 -1.297758 13 1 0 6.179549 -0.416772 -1.594352 14 1 0 7.427053 1.106648 -0.088635 15 1 0 6.226055 2.318901 1.707979 16 1 0 3.794685 2.017084 1.993855 17 1 0 1.771929 0.913559 2.931911 18 6 0 2.062181 -1.245814 2.895573 19 6 0 3.138960 -1.198311 3.787373 20 6 0 3.827146 -2.352495 4.144126 21 6 0 3.456057 -3.580775 3.608782 22 6 0 2.393286 -3.641569 2.710686 23 6 0 1.707106 -2.488381 2.354323 24 1 0 0.897118 -2.549269 1.636964 25 1 0 2.102697 -4.592466 2.279238 26 1 0 3.991759 -4.481543 3.883322 27 1 0 4.654561 -2.291165 4.841420 28 1 0 3.433614 -0.245665 4.214015 29 1 0 -0.551195 0.956298 2.248997 30 1 0 -0.601692 -0.879263 2.226038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.190459 0.000000 3 C 2.841968 1.376333 0.000000 4 C 2.288633 2.813505 2.241312 0.000000 5 N 1.238626 2.670598 2.707490 1.212201 0.000000 6 C 3.682069 4.117204 3.219371 1.442114 2.496259 7 C 4.714302 4.679397 3.593866 2.467761 3.615022 8 C 6.009792 6.040727 4.894226 3.739175 4.851529 9 C 6.443717 6.804377 5.705168 4.236905 5.225086 10 C 5.738851 6.435701 5.479819 3.737387 4.529761 11 C 4.365256 5.181671 4.360048 2.468023 3.172154 12 H 4.068127 5.214933 4.603496 2.677791 2.994835 13 H 6.424673 7.293148 6.392619 4.605941 5.253178 14 H 7.520642 7.866256 6.734365 5.320155 6.298254 15 H 6.850788 6.664317 5.481891 4.607964 5.741167 16 H 4.715442 4.300539 3.233658 2.684661 3.787702 17 H 3.502780 2.105959 1.084884 2.482061 3.184467 18 C 3.745010 2.513718 1.480352 2.910755 3.507010 19 C 5.040407 3.711787 2.492078 3.771656 4.626914 20 C 6.097332 4.895079 3.777167 4.857004 5.679674 21 C 6.142277 5.181442 4.291395 5.225621 5.842131 22 C 5.132260 4.405575 3.792501 4.637115 4.998536 23 C 3.821348 3.042576 2.520608 3.487653 3.763669 24 H 3.160851 2.792722 2.740530 3.442492 3.355258 25 H 5.549918 5.074755 4.660981 5.333529 5.520114 26 H 7.146736 6.242903 5.374757 6.227917 6.838242 27 H 7.079869 5.817456 4.636678 5.672829 6.591822 28 H 5.412009 3.974918 2.688421 3.951276 4.924962 29 H 2.444507 1.080501 2.136524 3.271316 3.022251 30 H 2.428308 1.080293 2.148773 3.520667 3.179937 6 7 8 9 10 6 C 0.000000 7 C 1.399962 0.000000 8 C 2.418189 1.388195 0.000000 9 C 2.794794 2.409775 1.391167 0.000000 10 C 2.418007 2.782449 2.408550 1.392617 0.000000 11 C 1.403438 2.417820 2.784797 2.411161 1.386800 12 H 2.151377 3.396307 3.867089 3.394949 2.149593 13 H 3.397626 3.865823 3.391459 2.150813 1.083375 14 H 3.878044 3.391130 2.149554 1.083250 2.150596 15 H 3.397441 2.142238 1.083271 2.149546 3.391672 16 H 2.151982 1.082566 2.145837 3.390654 3.865006 17 H 3.169804 3.124609 4.405965 5.424605 5.452608 18 C 3.508247 3.919582 4.993983 5.617410 5.339398 19 C 3.909308 3.899663 4.702609 5.398514 5.403466 20 C 4.819916 4.852088 5.392229 5.859202 5.828934 21 C 5.316940 5.667377 6.237740 6.474093 6.166988 22 C 5.020606 5.674496 6.451655 6.645651 6.096651 23 C 4.156725 4.887073 5.888649 6.244122 5.692325 24 H 4.364476 5.303846 6.397259 6.693149 5.979830 25 H 5.759950 6.553104 7.303670 7.356150 6.659765 26 H 6.216676 6.542673 6.966145 7.080971 6.777290 27 H 5.448159 5.246437 5.568001 6.052510 6.222840 28 H 3.953382 3.574993 4.324115 5.242715 5.505003 29 H 4.576598 5.005792 6.389419 7.255967 6.972434 30 H 4.841703 5.550114 6.879285 7.528403 7.027884 11 12 13 14 15 11 C 0.000000 12 H 1.082324 0.000000 13 H 2.140008 2.471633 0.000000 14 H 3.391727 4.289364 2.478762 0.000000 15 H 3.868067 4.950352 4.288527 2.477857 0.000000 16 H 3.399340 4.290456 4.948380 4.284829 2.466653 17 H 4.485697 4.950221 6.456310 6.414156 4.828274 18 C 4.349841 4.547769 6.148126 6.574300 5.608513 19 C 4.720073 5.142250 6.230485 6.222862 5.121017 20 C 5.329514 5.677911 6.496995 6.545324 5.788914 21 C 5.583291 5.679787 6.670900 7.170190 6.789117 22 C 5.260829 5.133219 6.577876 7.464621 7.157007 23 C 4.644257 4.535723 6.315563 7.184015 6.629376 24 H 4.787753 4.474897 6.549276 7.680069 7.218150 25 H 5.818990 5.511896 7.004415 8.150796 8.068173 26 H 6.334090 6.398785 7.163357 7.668478 7.481326 27 H 5.933595 6.398247 6.874453 6.598279 5.791439 28 H 4.939533 5.542239 6.427018 6.024043 4.544771 29 H 5.735631 5.823029 7.871439 8.315020 6.934010 30 H 5.733913 5.598594 7.797083 8.588498 7.557431 16 17 18 19 20 16 H 0.000000 17 H 2.487821 0.000000 18 C 3.802784 2.179095 0.000000 19 C 3.739711 2.657175 1.398934 0.000000 20 C 4.870107 4.044810 2.428730 1.390329 0.000000 21 C 5.835981 4.847007 2.811334 2.410100 1.390313 22 C 5.873509 4.602631 2.425583 2.772146 2.402585 23 C 4.978668 3.451233 1.401072 2.401691 2.777846 24 H 5.419856 3.799126 2.154173 3.387507 3.861301 25 H 6.828647 5.554431 3.403174 3.855982 3.386591 26 H 6.770603 5.911002 3.894722 3.393536 2.151269 27 H 5.235363 4.714451 3.405806 2.145319 1.083788 28 H 3.190535 2.397663 2.149283 1.084610 2.144408 29 H 4.480740 2.421798 3.478087 4.541605 5.805988 30 H 5.269807 3.057212 2.771074 4.065960 5.046194 21 22 23 24 25 21 C 0.000000 22 C 1.392751 0.000000 23 C 2.413674 1.388408 0.000000 24 H 3.391200 2.141149 1.083694 0.000000 25 H 2.150067 1.083880 2.142266 2.457762 0.000000 26 H 1.083389 2.153078 3.395610 4.284461 2.480714 27 H 2.149163 3.387769 3.861610 4.945052 4.286347 28 H 3.389656 3.856740 3.386600 4.287376 4.940585 29 H 6.204201 5.479370 4.120295 3.842029 6.150840 30 H 5.067097 4.103060 2.817138 2.319991 4.593955 26 27 28 29 30 26 H 0.000000 27 H 2.480930 0.000000 28 H 4.285271 2.463416 0.000000 29 H 7.271833 6.660823 4.602685 0.000000 30 H 6.068179 6.038367 4.542818 1.836399 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.708964 3.246564 0.636979 2 6 0 1.904917 2.286552 -0.927049 3 6 0 1.268363 1.081052 -1.116421 4 6 0 -0.615795 1.482035 0.029284 5 7 0 -0.273418 2.492882 0.604087 6 6 0 -1.682172 0.511238 0.038570 7 6 0 -2.142424 -0.050611 -1.158254 8 6 0 -3.167638 -0.986459 -1.143773 9 6 0 -3.745028 -1.374231 0.061051 10 6 0 -3.289270 -0.823464 1.256175 11 6 0 -2.260504 0.106500 1.251565 12 1 0 -1.898796 0.531482 2.178918 13 1 0 -3.733848 -1.124180 2.197250 14 1 0 -4.545153 -2.104403 0.069997 15 1 0 -3.518806 -1.411519 -2.076233 16 1 0 -1.699736 0.254282 -2.097944 17 1 0 0.682605 0.967027 -2.022435 18 6 0 1.716867 -0.181008 -0.485954 19 6 0 1.516890 -1.398433 -1.145424 20 6 0 1.948445 -2.596540 -0.587468 21 6 0 2.584253 -2.602428 0.648931 22 6 0 2.779786 -1.399085 1.322345 23 6 0 2.347784 -0.203164 0.764829 24 1 0 2.487146 0.721944 1.311770 25 1 0 3.264745 -1.393650 2.291665 26 1 0 2.919781 -3.534695 1.087145 27 1 0 1.787182 -3.526506 -1.120153 28 1 0 1.025814 -1.404235 -2.112477 29 1 0 1.709356 3.117290 -1.589704 30 1 0 2.775083 2.372751 -0.292689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5811352 0.3919591 0.2877405 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1089.1946673993 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.27D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999985 -0.004579 -0.002763 0.001121 Ang= -0.63 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) = -709.467975694 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0042 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 8 0.000181704 0.000207360 -0.000812343 2 6 0.000404853 -0.000047657 0.000834285 3 6 -0.000451713 -0.000007292 -0.000080570 4 6 -0.000031819 -0.000386464 -0.001176035 5 7 -0.000093699 0.000026669 0.001162773 6 6 -0.000056547 0.000213406 0.000262759 7 6 -0.000001068 0.000031516 0.000023920 8 6 0.000036872 -0.000020543 -0.000017393 9 6 -0.000017739 -0.000004671 0.000003938 10 6 0.000008168 0.000005684 0.000012878 11 6 -0.000010123 -0.000065923 0.000038149 12 1 0.000007157 -0.000000666 -0.000001637 13 1 -0.000000837 0.000003262 -0.000001086 14 1 0.000000926 0.000001141 -0.000001051 15 1 -0.000001148 0.000001238 -0.000003457 16 1 -0.000067785 -0.000013699 -0.000130660 17 1 0.000046246 0.000045865 0.000180757 18 6 0.000060163 0.000023491 -0.000099789 19 6 -0.000067020 -0.000009383 0.000047688 20 6 0.000034137 -0.000015218 -0.000044062 21 6 -0.000003241 0.000013133 0.000083518 22 6 -0.000029541 0.000034692 -0.000055452 23 6 0.000082129 0.000005295 -0.000018830 24 1 -0.000038985 -0.000027433 0.000039806 25 1 -0.000004725 0.000004210 0.000000938 26 1 -0.000000631 0.000002234 -0.000009069 27 1 -0.000006286 0.000016662 0.000009535 28 1 0.000004289 -0.000012199 0.000021361 29 1 0.000006015 -0.000009357 -0.000103221 30 1 0.000010246 -0.000015352 -0.000167654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176035 RMS 0.000235194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576955 RMS 0.000095997 Search for a saddle point. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00454 0.00036 0.00473 0.01405 0.01572 Eigenvalues --- 0.01691 0.01788 0.01944 0.02118 0.02137 Eigenvalues --- 0.02153 0.02171 0.02188 0.02195 0.02198 Eigenvalues --- 0.02201 0.02206 0.02215 0.02217 0.02219 Eigenvalues --- 0.02225 0.02237 0.02244 0.02866 0.03299 Eigenvalues --- 0.04466 0.04966 0.05220 0.06056 0.07732 Eigenvalues --- 0.09277 0.10508 0.12157 0.12262 0.14964 Eigenvalues --- 0.15994 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16737 Eigenvalues --- 0.21506 0.21998 0.21999 0.22000 0.22333 Eigenvalues --- 0.23379 0.23461 0.23472 0.24958 0.33714 Eigenvalues --- 0.34280 0.34388 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35970 0.37817 0.40864 Eigenvalues --- 0.42239 0.42258 0.42447 0.45499 0.46104 Eigenvalues --- 0.46144 0.46492 0.47157 0.47209 0.47433 Eigenvalues --- 0.47869 0.48848 0.84112 0.97645 Eigenvectors required to have negative eigenvalues: R6 R22 R1 D34 D33 1 -0.50164 -0.36484 -0.29226 -0.18287 -0.18248 D61 A11 D12 D22 D10 1 -0.18201 0.17700 0.15384 0.15208 -0.14563 RFO step: Lambda0=8.703700026D-06 Lambda=-3.58209220D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04840077 RMS(Int)= 0.00116485 Iteration 2 RMS(Cart)= 0.00219945 RMS(Int)= 0.00033021 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00033021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13937 0.00038 0.00000 -0.00776 -0.00754 4.13183 R2 2.34066 -0.00036 0.00000 0.00136 0.00152 2.34218 R3 2.60089 -0.00037 0.00000 0.00062 0.00057 2.60147 R4 2.04185 -0.00001 0.00000 -0.00002 -0.00002 2.04183 R5 2.04146 0.00001 0.00000 0.00001 0.00001 2.04147 R6 4.23547 0.00020 0.00000 -0.00884 -0.00890 4.22657 R7 2.05013 0.00010 0.00000 -0.00006 -0.00026 2.04988 R8 2.79746 -0.00002 0.00000 -0.00028 -0.00028 2.79718 R9 2.29073 -0.00058 0.00000 -0.00014 -0.00016 2.29057 R10 2.72520 -0.00007 0.00000 -0.00050 -0.00044 2.72476 R11 2.64554 -0.00003 0.00000 0.00056 0.00052 2.64606 R12 2.65211 0.00001 0.00000 -0.00094 -0.00101 2.65110 R13 2.62331 0.00003 0.00000 -0.00038 -0.00045 2.62285 R14 2.04575 -0.00006 0.00000 0.00038 0.00042 2.04618 R15 2.62893 -0.00002 0.00000 0.00054 0.00062 2.62954 R16 2.04709 -0.00000 0.00000 0.00000 0.00000 2.04709 R17 2.63166 -0.00002 0.00000 -0.00030 -0.00015 2.63152 R18 2.04705 0.00000 0.00000 0.00003 0.00003 2.04708 R19 2.62067 -0.00000 0.00000 0.00054 0.00061 2.62128 R20 2.04728 -0.00000 0.00000 -0.00004 -0.00004 2.04725 R21 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04529 R22 4.70130 -0.00000 0.00000 0.06332 0.06311 4.76441 R23 2.64360 0.00000 0.00000 0.00000 0.00000 2.64360 R24 2.64764 -0.00002 0.00000 0.00028 0.00028 2.64793 R25 2.62734 -0.00001 0.00000 -0.00004 -0.00004 2.62730 R26 2.04962 -0.00000 0.00000 0.00000 0.00000 2.04962 R27 2.62731 -0.00002 0.00000 -0.00001 -0.00001 2.62730 R28 2.04806 0.00000 0.00000 0.00001 0.00001 2.04807 R29 2.63192 0.00004 0.00000 0.00011 0.00011 2.63203 R30 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R31 2.62371 -0.00004 0.00000 -0.00013 -0.00013 2.62358 R32 2.04824 -0.00000 0.00000 0.00002 0.00002 2.04826 R33 2.04788 0.00000 0.00000 -0.00001 -0.00001 2.04788 A1 1.71873 -0.00032 0.00000 0.00134 0.00152 1.72024 A2 1.80246 -0.00001 0.00000 -0.00033 -0.00050 1.80196 A3 1.57291 -0.00006 0.00000 0.00091 0.00090 1.57381 A4 1.55633 -0.00005 0.00000 0.00180 0.00196 1.55829 A5 2.10055 -0.00001 0.00000 0.00001 0.00003 2.10058 A6 2.12143 0.00006 0.00000 -0.00032 -0.00032 2.12111 A7 2.03149 -0.00001 0.00000 -0.00030 -0.00031 2.03117 A8 1.73328 -0.00001 0.00000 -0.00026 -0.00012 1.73315 A9 2.04506 -0.00004 0.00000 0.00192 0.00208 2.04714 A10 2.15076 0.00005 0.00000 -0.00038 -0.00036 2.15040 A11 1.56261 0.00007 0.00000 0.00005 -0.00035 1.56226 A12 1.76146 -0.00005 0.00000 0.00055 0.00054 1.76200 A13 2.01490 -0.00001 0.00000 -0.00165 -0.00173 2.01317 A14 1.72556 -0.00021 0.00000 0.00205 0.00220 1.72776 A15 2.09957 -0.00013 0.00000 -0.01009 -0.01133 2.08824 A16 2.44519 0.00035 0.00000 0.00751 0.00858 2.45377 A17 2.40985 0.00058 0.00000 -0.00404 -0.00435 2.40551 A18 2.10339 0.00008 0.00000 -0.00254 -0.00338 2.10000 A19 2.09951 -0.00008 0.00000 0.00188 0.00259 2.10210 A20 2.08022 -0.00000 0.00000 0.00061 0.00074 2.08096 A21 2.09953 -0.00001 0.00000 -0.00012 0.00000 2.09953 A22 2.08817 -0.00000 0.00000 -0.00162 -0.00246 2.08571 A23 2.09546 0.00001 0.00000 0.00173 0.00244 2.09790 A24 2.09840 0.00001 0.00000 -0.00051 -0.00069 2.09771 A25 2.08858 -0.00000 0.00000 0.00058 0.00066 2.08925 A26 2.09620 -0.00000 0.00000 -0.00007 0.00002 2.09622 A27 2.09113 -0.00000 0.00000 0.00054 0.00059 2.09172 A28 2.09624 0.00000 0.00000 -0.00040 -0.00043 2.09582 A29 2.09581 0.00000 0.00000 -0.00014 -0.00016 2.09565 A30 2.10033 0.00000 0.00000 -0.00019 -0.00014 2.10019 A31 2.09600 -0.00000 0.00000 0.00001 -0.00001 2.09599 A32 2.08684 -0.00000 0.00000 0.00017 0.00015 2.08699 A33 2.09666 0.00001 0.00000 -0.00033 -0.00051 2.09615 A34 2.08242 0.00000 0.00000 0.00025 0.00034 2.08276 A35 2.10410 -0.00001 0.00000 0.00008 0.00017 2.10427 A36 2.03301 0.00001 0.00000 -0.04088 -0.04207 1.99094 A37 2.18034 -0.00008 0.00000 0.01503 0.01272 2.19306 A38 2.09191 -0.00003 0.00000 -0.00008 -0.00008 2.09183 A39 2.12954 0.00004 0.00000 0.00003 0.00003 2.12956 A40 2.06173 -0.00001 0.00000 0.00005 0.00005 2.06178 A41 2.11342 0.00001 0.00000 -0.00003 -0.00003 2.11338 A42 2.08253 0.00001 0.00000 -0.00017 -0.00017 2.08236 A43 2.08718 -0.00003 0.00000 0.00021 0.00021 2.08740 A44 2.09727 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A45 2.08979 -0.00001 0.00000 0.00006 0.00006 2.08984 A46 2.09613 0.00002 0.00000 -0.00005 -0.00005 2.09609 A47 2.08350 -0.00001 0.00000 0.00008 0.00008 2.08357 A48 2.10016 0.00001 0.00000 -0.00008 -0.00008 2.10008 A49 2.09952 -0.00000 0.00000 0.00000 0.00000 2.09952 A50 2.10178 0.00001 0.00000 -0.00002 -0.00002 2.10176 A51 2.09388 0.00000 0.00000 -0.00004 -0.00004 2.09385 A52 2.08749 -0.00001 0.00000 0.00006 0.00006 2.08755 A53 2.10855 0.00000 0.00000 -0.00008 -0.00008 2.10848 A54 2.08860 0.00002 0.00000 -0.00012 -0.00012 2.08848 A55 2.08591 -0.00002 0.00000 0.00020 0.00020 2.08612 D1 -0.23016 0.00007 0.00000 -0.00357 -0.00358 -0.23374 D2 1.88713 0.00004 0.00000 -0.00335 -0.00337 1.88375 D3 -2.36455 0.00003 0.00000 -0.00368 -0.00371 -2.36826 D4 0.06442 -0.00004 0.00000 0.00007 0.00003 0.06445 D5 0.20923 -0.00007 0.00000 0.00377 0.00379 0.21302 D6 1.85492 -0.00001 0.00000 0.00407 0.00375 1.85866 D7 -1.70527 -0.00002 0.00000 0.00343 0.00336 -1.70191 D8 -1.50269 0.00001 0.00000 0.00287 0.00302 -1.49968 D9 0.14299 0.00007 0.00000 0.00318 0.00297 0.14597 D10 2.86599 0.00006 0.00000 0.00253 0.00258 2.86858 D11 1.90777 -0.00012 0.00000 0.00564 0.00575 1.91352 D12 -2.72973 -0.00006 0.00000 0.00595 0.00570 -2.72403 D13 -0.00673 -0.00006 0.00000 0.00530 0.00531 -0.00142 D14 -0.22158 0.00005 0.00000 -0.00430 -0.00438 -0.22596 D15 3.05866 -0.00005 0.00000 -0.00245 -0.00265 3.05601 D16 -2.27200 0.00009 0.00000 -0.00624 -0.00643 -2.27842 D17 1.00824 -0.00002 0.00000 -0.00439 -0.00469 1.00354 D18 1.98923 0.00009 0.00000 -0.00461 -0.00463 1.98459 D19 -1.01372 -0.00002 0.00000 -0.00277 -0.00290 -1.01662 D20 -2.21242 0.00001 0.00000 0.06583 0.06635 -2.14607 D21 -0.46304 0.00003 0.00000 0.06572 0.06620 -0.39684 D22 1.31522 -0.00000 0.00000 0.06620 0.06647 1.38169 D23 -2.59670 0.00002 0.00000 -0.00716 -0.00721 -2.60391 D24 0.54162 0.00000 0.00000 -0.00598 -0.00602 0.53560 D25 1.78636 0.00006 0.00000 -0.00709 -0.00730 1.77906 D26 -1.35850 0.00004 0.00000 -0.00590 -0.00611 -1.36461 D27 0.13287 0.00001 0.00000 -0.00702 -0.00676 0.12611 D28 -3.01199 -0.00001 0.00000 -0.00584 -0.00558 -3.01756 D29 0.06009 -0.00001 0.00000 0.00230 0.00236 0.06246 D30 3.01458 0.00004 0.00000 -0.00302 -0.00325 3.01132 D31 -0.85416 -0.00002 0.00000 -0.06535 -0.06537 -0.91953 D32 2.27410 -0.00002 0.00000 -0.06925 -0.06960 2.20449 D33 2.50194 -0.00009 0.00000 -0.06059 -0.06045 2.44149 D34 -0.65298 -0.00008 0.00000 -0.06448 -0.06468 -0.71766 D35 3.13964 0.00002 0.00000 -0.00359 -0.00411 3.13552 D36 -0.01034 0.00003 0.00000 -0.00560 -0.00613 -0.01646 D37 0.01123 0.00001 0.00000 0.00026 0.00006 0.01128 D38 -3.13874 0.00002 0.00000 -0.00175 -0.00196 -3.14070 D39 3.13727 -0.00002 0.00000 0.00333 0.00377 3.14104 D40 0.00149 -0.00001 0.00000 0.00322 0.00353 0.00501 D41 -0.01748 -0.00001 0.00000 -0.00054 -0.00045 -0.01793 D42 3.12992 -0.00000 0.00000 -0.00065 -0.00069 3.12923 D43 -0.00101 -0.00001 0.00000 -0.00006 0.00012 -0.00089 D44 3.13699 -0.00000 0.00000 -0.00075 -0.00069 3.13630 D45 -3.13418 -0.00002 0.00000 0.00197 0.00217 -3.13201 D46 0.00381 -0.00001 0.00000 0.00129 0.00136 0.00517 D47 0.51687 0.00007 0.00000 0.06385 0.06250 0.57937 D48 -2.63309 0.00008 0.00000 0.06184 0.06048 -2.57261 D49 -0.00312 -0.00000 0.00000 0.00016 0.00012 -0.00300 D50 3.14122 0.00000 0.00000 -0.00002 -0.00009 3.14113 D51 -3.14109 -0.00001 0.00000 0.00084 0.00092 -3.14017 D52 0.00324 -0.00000 0.00000 0.00067 0.00072 0.00396 D53 -0.00318 0.00001 0.00000 -0.00044 -0.00052 -0.00370 D54 -3.13871 -0.00000 0.00000 -0.00013 -0.00012 -3.13883 D55 3.13567 0.00000 0.00000 -0.00026 -0.00032 3.13535 D56 0.00014 -0.00000 0.00000 0.00004 0.00008 0.00023 D57 0.01355 -0.00000 0.00000 0.00063 0.00069 0.01424 D58 -3.13392 -0.00001 0.00000 0.00075 0.00093 -3.13299 D59 -3.13408 0.00001 0.00000 0.00032 0.00029 -3.13379 D60 0.00164 -0.00000 0.00000 0.00044 0.00053 0.00217 D61 -0.10536 -0.00010 0.00000 -0.13546 -0.13531 -0.24067 D62 3.12212 -0.00001 0.00000 0.00070 0.00070 3.12283 D63 -0.00855 -0.00001 0.00000 -0.00015 -0.00015 -0.00870 D64 -0.01633 0.00001 0.00000 -0.00044 -0.00044 -0.01676 D65 3.13618 0.00002 0.00000 -0.00129 -0.00129 3.13489 D66 -3.12140 0.00002 0.00000 -0.00015 -0.00015 -3.12156 D67 0.03687 -0.00001 0.00000 -0.00077 -0.00077 0.03610 D68 0.01698 -0.00001 0.00000 0.00101 0.00101 0.01799 D69 -3.10794 -0.00004 0.00000 0.00040 0.00040 -3.10754 D70 0.00629 -0.00002 0.00000 -0.00089 -0.00089 0.00539 D71 -3.13545 0.00000 0.00000 -0.00006 -0.00006 -3.13551 D72 3.13694 -0.00002 0.00000 -0.00004 -0.00004 3.13689 D73 -0.00480 -0.00000 0.00000 0.00079 0.00079 -0.00401 D74 0.00349 0.00001 0.00000 0.00165 0.00165 0.00514 D75 3.13936 0.00001 0.00000 0.00126 0.00126 3.14063 D76 -3.13796 -0.00000 0.00000 0.00081 0.00081 -3.13714 D77 -0.00209 -0.00001 0.00000 0.00043 0.00043 -0.00165 D78 -0.00281 -0.00001 0.00000 -0.00107 -0.00107 -0.00388 D79 3.13006 0.00001 0.00000 -0.00041 -0.00041 3.12965 D80 -3.13868 -0.00000 0.00000 -0.00069 -0.00069 -3.13937 D81 -0.00581 0.00001 0.00000 -0.00003 -0.00003 -0.00584 D82 -0.00765 0.00001 0.00000 -0.00026 -0.00026 -0.00791 D83 3.11729 0.00003 0.00000 0.00035 0.00035 3.11764 D84 -3.14055 -0.00001 0.00000 -0.00093 -0.00093 -3.14148 D85 -0.01561 0.00002 0.00000 -0.00032 -0.00032 -0.01592 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.211583 0.001800 NO RMS Displacement 0.049253 0.001200 NO Predicted change in Energy=-1.458711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.026665 0.044344 0.070463 2 6 0 -0.000767 0.031495 2.256741 3 6 0 1.342517 -0.002044 2.556056 4 6 0 2.175564 0.456293 0.531617 5 7 0 1.169750 0.301023 -0.126757 6 6 0 3.597122 0.634382 0.368908 7 6 0 4.293135 1.541011 1.177763 8 6 0 5.662726 1.706725 1.025526 9 6 0 6.354346 0.971468 0.067763 10 6 0 5.669781 0.064519 -0.737208 11 6 0 4.302375 -0.112971 -0.586192 12 1 0 3.767892 -0.822612 -1.204383 13 1 0 6.204721 -0.511855 -1.482387 14 1 0 7.423206 1.102512 -0.049846 15 1 0 6.190855 2.414355 1.653074 16 1 0 3.753321 2.119509 1.916937 17 1 0 1.790251 0.909806 2.936506 18 6 0 2.069242 -1.249303 2.883492 19 6 0 3.159493 -1.210582 3.759205 20 6 0 3.846632 -2.369647 4.101789 21 6 0 3.460203 -3.594228 3.568843 22 6 0 2.384330 -3.646216 2.685831 23 6 0 1.699608 -2.488138 2.343046 24 1 0 0.878877 -2.542014 1.637436 25 1 0 2.081948 -4.594199 2.256050 26 1 0 3.994349 -4.498927 3.833309 27 1 0 4.684767 -2.315194 4.786751 28 1 0 3.466022 -0.260764 4.183788 29 1 0 -0.540352 0.967488 2.271890 30 1 0 -0.599580 -0.867580 2.245041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186470 0.000000 3 C 2.838131 1.376636 0.000000 4 C 2.287396 2.809435 2.236603 0.000000 5 N 1.239430 2.669048 2.705399 1.212117 0.000000 6 C 3.683618 4.107577 3.204980 1.441879 2.499789 7 C 4.703913 4.677652 3.603728 2.465405 3.604840 8 C 6.003734 6.033029 4.891484 3.737355 4.846709 9 C 6.448012 6.786946 5.679591 4.235892 5.231383 10 C 5.753454 6.412483 5.438311 3.738041 4.547402 11 C 4.381385 5.159474 4.318192 2.469187 3.193089 12 H 4.095791 5.187646 4.549360 2.680448 3.028890 13 H 6.445997 7.265287 6.341132 4.607345 5.277257 14 H 7.525608 7.847471 6.707127 5.319158 6.305079 15 H 6.839530 6.661728 5.491880 4.605891 5.731096 16 H 4.690849 4.309112 3.274360 2.678565 3.762767 17 H 3.502058 2.107429 1.084749 2.477424 3.184213 18 C 3.738915 2.513603 1.480202 2.907177 3.503455 19 C 5.033216 3.713139 2.491893 3.763498 4.620036 20 C 6.089448 4.896138 3.776960 4.850210 5.672634 21 C 6.134829 5.181293 4.291167 5.223195 5.837518 22 C 5.125748 4.404358 3.792388 4.638406 4.996654 23 C 3.815511 3.040934 2.520625 3.489625 3.762990 24 H 3.156685 2.789312 2.740487 3.448779 3.358547 25 H 5.544288 5.072943 4.660970 5.337594 5.520242 26 H 7.139250 6.242696 5.374527 6.226023 6.833740 27 H 7.071661 5.819117 4.636517 5.664221 6.583501 28 H 5.404757 3.977129 2.688070 3.939265 4.916225 29 H 2.441793 1.080492 2.136806 3.265895 3.020286 30 H 2.426650 1.080301 2.148865 3.519927 3.181444 6 7 8 9 10 6 C 0.000000 7 C 1.400235 0.000000 8 C 2.418220 1.387954 0.000000 9 C 2.794029 2.409372 1.391493 0.000000 10 C 2.417468 2.782499 2.409174 1.392538 0.000000 11 C 1.402902 2.418115 2.785585 2.411275 1.387122 12 H 2.151101 3.396647 3.867872 3.395117 2.149985 13 H 3.397164 3.865853 3.391973 2.150720 1.083356 14 H 3.877296 3.390672 2.149602 1.083267 2.150441 15 H 3.397770 2.142427 1.083271 2.149852 3.392151 16 H 2.150906 1.082791 2.147285 3.391574 3.865267 17 H 3.151698 3.123463 4.391240 5.391146 5.409384 18 C 3.493683 3.954878 5.010316 5.587689 5.272521 19 C 3.884524 3.939575 4.716976 5.347446 5.305201 20 C 4.798004 4.903319 5.420185 5.807327 5.715323 21 C 5.304665 5.725532 6.278509 6.440435 6.067186 22 C 5.016225 5.729322 6.492956 6.628598 6.023366 23 C 4.153060 4.931360 5.919378 6.229958 5.636160 24 H 4.368925 5.342241 6.427396 6.692472 5.948588 25 H 5.761520 6.610057 7.351041 7.349737 6.598166 26 H 6.205701 6.604699 7.012649 7.047989 6.672461 27 H 5.422205 5.296082 5.592768 5.988196 6.094867 28 H 3.920687 3.600929 4.321012 5.177111 5.401718 29 H 4.566288 4.988851 6.370092 7.238442 6.959582 30 H 4.836121 5.556892 6.879734 7.515299 7.004820 11 12 13 14 15 11 C 0.000000 12 H 1.082323 0.000000 13 H 2.140372 2.472244 0.000000 14 H 3.391851 4.289566 2.478520 0.000000 15 H 3.868856 4.951137 4.288823 2.477813 0.000000 16 H 3.398689 4.289397 4.948620 4.286091 2.469440 17 H 4.445924 4.905028 6.405879 6.378528 4.824540 18 C 4.279818 4.447269 6.058623 6.542204 5.650134 19 C 4.625301 5.015763 6.102124 6.167538 5.173501 20 C 5.222782 5.527656 6.339952 6.487206 5.863298 21 C 5.485683 5.528130 6.522908 7.131597 6.872387 22 C 5.183517 5.002075 6.464801 7.444772 7.230957 23 C 4.582166 4.431256 6.231827 7.167864 6.684445 24 H 4.750274 4.402123 6.497650 7.678394 7.265187 25 H 5.752394 5.389052 6.902080 8.142403 8.146566 26 H 6.234058 6.240587 7.002793 7.629684 7.574400 27 H 5.819323 6.241966 6.698088 6.524756 5.869997 28 H 4.845001 5.425789 6.298337 5.953275 4.580993 29 H 5.726084 5.818067 7.859966 8.296201 6.912706 30 H 5.710909 5.565551 7.766516 8.573964 7.565152 16 17 18 19 20 16 H 0.000000 17 H 2.521218 0.000000 18 C 3.888346 2.177705 0.000000 19 C 3.851764 2.654751 1.398935 0.000000 20 C 4.993476 4.042450 2.428689 1.390308 0.000000 21 C 5.954956 4.845092 2.811254 2.410069 1.390308 22 C 5.975694 4.601425 2.425602 2.772242 2.402684 23 C 5.062580 3.450571 1.401223 2.401858 2.777936 24 H 5.483643 3.799111 2.154235 3.387598 3.861387 25 H 6.926930 5.553574 3.403260 3.856092 3.386664 26 H 6.894510 5.909036 3.894644 3.393478 2.151217 27 H 5.363768 4.711927 3.405801 2.145338 1.083793 28 H 3.299523 2.394610 2.149179 1.084612 2.144522 29 H 4.459682 2.424201 3.478247 4.543671 5.807808 30 H 5.289432 3.057534 2.770549 4.067059 5.047031 21 22 23 24 25 21 C 0.000000 22 C 1.392808 0.000000 23 C 2.413650 1.388341 0.000000 24 H 3.391273 2.141211 1.083691 0.000000 25 H 2.150106 1.083890 2.142252 2.457952 0.000000 26 H 1.083391 2.153133 3.395585 4.284569 2.480746 27 H 2.149135 3.387844 3.861706 4.945141 4.286371 28 H 3.389715 3.856840 3.386701 4.287345 4.940698 29 H 6.204497 5.478264 4.118718 3.838404 6.148908 30 H 5.066448 4.101077 2.814619 2.314897 4.591122 26 27 28 29 30 26 H 0.000000 27 H 2.480810 0.000000 28 H 4.285323 2.463653 0.000000 29 H 7.272086 6.663512 4.605973 0.000000 30 H 6.067410 6.039883 4.544896 1.836220 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.750434 3.234589 0.670125 2 6 0 1.908343 2.282032 -0.921268 3 6 0 1.255983 1.085000 -1.112758 4 6 0 -0.603976 1.495308 0.059672 5 7 0 -0.243240 2.494247 0.643811 6 6 0 -1.673285 0.528052 0.062442 7 6 0 -2.195063 0.047646 -1.144876 8 6 0 -3.219489 -0.888815 -1.141524 9 6 0 -3.734788 -1.357899 0.062917 10 6 0 -3.217838 -0.888276 1.267649 11 6 0 -2.188629 0.041673 1.273223 12 1 0 -1.778637 0.403284 2.207335 13 1 0 -3.614314 -1.252700 2.207682 14 1 0 -4.534622 -2.088468 0.063485 15 1 0 -3.619397 -1.250307 -2.081138 16 1 0 -1.799999 0.419401 -2.081978 17 1 0 0.656278 0.983492 -2.010940 18 6 0 1.699814 -0.187236 -0.500037 19 6 0 1.469962 -1.397170 -1.163547 20 6 0 1.895542 -2.604944 -0.622143 21 6 0 2.556193 -2.628053 0.600953 22 6 0 2.780899 -1.432305 1.278897 23 6 0 2.354284 -0.226789 0.738322 24 1 0 2.516820 0.692537 1.288603 25 1 0 3.285146 -1.440358 2.238318 26 1 0 2.888169 -3.567804 1.025683 27 1 0 1.710885 -3.528929 -1.157642 28 1 0 0.959317 -1.389343 -2.120398 29 1 0 1.710890 3.121687 -1.572001 30 1 0 2.790945 2.351711 -0.302229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5801872 0.3950917 0.2892208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.1487414712 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999937 -0.008896 -0.005649 0.003910 Ang= -1.29 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) = -709.467992651 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0042 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 8 0.000123163 0.000233488 -0.000697526 2 6 0.000297518 -0.000021413 0.000704435 3 6 -0.000281806 -0.000100256 -0.000178936 4 6 -0.000034710 -0.000590600 -0.000707640 5 7 -0.000061138 -0.000025743 0.000855737 6 6 -0.000077908 0.000419684 0.000274037 7 6 -0.000160875 0.000013578 -0.000051320 8 6 0.000079678 -0.000016494 -0.000073483 9 6 -0.000065983 0.000002197 0.000017158 10 6 -0.000023209 -0.000003087 0.000053865 11 6 0.000024138 -0.000059436 -0.000037150 12 1 0.000012970 -0.000011467 -0.000000305 13 1 0.000006655 0.000005281 0.000003187 14 1 -0.000000671 -0.000005521 -0.000011282 15 1 -0.000006945 0.000000800 0.000000023 16 1 0.000163554 -0.000018384 -0.000040341 17 1 -0.000033148 0.000203347 0.000125434 18 6 0.000007616 -0.000080943 -0.000104597 19 6 -0.000035503 0.000032198 0.000007085 20 6 -0.000024510 -0.000046778 0.000032701 21 6 0.000038533 -0.000005427 0.000009065 22 6 -0.000018668 -0.000014900 0.000009925 23 6 0.000089647 0.000120015 0.000019890 24 1 -0.000024701 -0.000047919 0.000033558 25 1 -0.000001933 0.000004856 -0.000002957 26 1 0.000006446 -0.000002959 -0.000025347 27 1 -0.000009768 0.000021531 0.000010949 28 1 0.000008900 -0.000016990 0.000020707 29 1 -0.000002292 0.000003036 -0.000007051 30 1 0.000004948 0.000008302 -0.000239823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855737 RMS 0.000193283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454802 RMS 0.000081461 Search for a saddle point. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00425 0.00036 0.00471 0.01401 0.01571 Eigenvalues --- 0.01691 0.01786 0.01943 0.02117 0.02137 Eigenvalues --- 0.02153 0.02171 0.02187 0.02195 0.02198 Eigenvalues --- 0.02201 0.02206 0.02215 0.02217 0.02219 Eigenvalues --- 0.02225 0.02237 0.02244 0.02866 0.03288 Eigenvalues --- 0.04446 0.04964 0.05198 0.06051 0.07726 Eigenvalues --- 0.09237 0.10505 0.12150 0.12260 0.14877 Eigenvalues --- 0.15994 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16705 Eigenvalues --- 0.21498 0.21998 0.21999 0.22000 0.22313 Eigenvalues --- 0.23362 0.23460 0.23468 0.24956 0.33563 Eigenvalues --- 0.34242 0.34368 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35970 0.37794 0.40833 Eigenvalues --- 0.42232 0.42258 0.42447 0.45467 0.46103 Eigenvalues --- 0.46138 0.46492 0.47157 0.47208 0.47432 Eigenvalues --- 0.47869 0.48846 0.84106 0.97639 Eigenvectors required to have negative eigenvalues: R6 R22 R1 A11 D33 1 -0.50092 -0.40186 -0.28689 0.17975 -0.16084 D34 D12 D10 D23 A37 1 -0.15861 0.15256 -0.14778 0.14412 -0.14241 RFO step: Lambda0=4.328892216D-06 Lambda=-1.16842896D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01299374 RMS(Int)= 0.00007771 Iteration 2 RMS(Cart)= 0.00013034 RMS(Int)= 0.00001883 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13183 0.00034 0.00000 -0.00445 -0.00445 4.12738 R2 2.34218 -0.00032 0.00000 0.00050 0.00051 2.34269 R3 2.60147 -0.00023 0.00000 0.00096 0.00096 2.60242 R4 2.04183 0.00000 0.00000 -0.00001 -0.00001 2.04183 R5 2.04147 -0.00001 0.00000 -0.00003 -0.00003 2.04144 R6 4.22657 0.00001 0.00000 -0.01384 -0.01384 4.21273 R7 2.04988 0.00025 0.00000 0.00067 0.00066 2.05054 R8 2.79718 0.00005 0.00000 0.00070 0.00070 2.79787 R9 2.29057 -0.00043 0.00000 -0.00002 -0.00002 2.29055 R10 2.72476 -0.00011 0.00000 -0.00011 -0.00011 2.72465 R11 2.64606 -0.00008 0.00000 0.00010 0.00010 2.64616 R12 2.65110 0.00005 0.00000 -0.00026 -0.00026 2.65084 R13 2.62285 0.00005 0.00000 -0.00014 -0.00014 2.62271 R14 2.04618 -0.00007 0.00000 -0.00021 -0.00020 2.04597 R15 2.62954 -0.00006 0.00000 0.00009 0.00009 2.62963 R16 2.04709 -0.00000 0.00000 -0.00001 -0.00001 2.04707 R17 2.63152 -0.00006 0.00000 -0.00024 -0.00023 2.63129 R18 2.04708 -0.00000 0.00000 0.00001 0.00001 2.04709 R19 2.62128 -0.00006 0.00000 0.00009 0.00009 2.62137 R20 2.04725 -0.00000 0.00000 -0.00001 -0.00001 2.04723 R21 2.04529 0.00000 0.00000 0.00002 0.00002 2.04531 R22 4.76441 0.00010 0.00000 0.01045 0.01044 4.77485 R23 2.64360 0.00002 0.00000 -0.00007 -0.00007 2.64353 R24 2.64793 -0.00007 0.00000 -0.00015 -0.00015 2.64778 R25 2.62730 0.00002 0.00000 0.00011 0.00011 2.62741 R26 2.04962 -0.00000 0.00000 -0.00001 -0.00001 2.04961 R27 2.62730 -0.00001 0.00000 -0.00004 -0.00004 2.62726 R28 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R29 2.63203 0.00000 0.00000 0.00001 0.00001 2.63203 R30 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R31 2.62358 0.00002 0.00000 0.00005 0.00005 2.62364 R32 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R33 2.04788 -0.00000 0.00000 0.00001 0.00001 2.04789 A1 1.72024 -0.00030 0.00000 -0.00038 -0.00038 1.71987 A2 1.80196 0.00001 0.00000 -0.00018 -0.00019 1.80176 A3 1.57381 -0.00002 0.00000 0.00000 0.00000 1.57381 A4 1.55829 -0.00010 0.00000 0.00001 0.00002 1.55831 A5 2.10058 -0.00004 0.00000 -0.00004 -0.00003 2.10055 A6 2.12111 0.00008 0.00000 0.00023 0.00023 2.12133 A7 2.03117 -0.00002 0.00000 -0.00015 -0.00015 2.03102 A8 1.73315 -0.00004 0.00000 0.00135 0.00135 1.73450 A9 2.04714 -0.00004 0.00000 -0.00074 -0.00072 2.04641 A10 2.15040 0.00008 0.00000 -0.00096 -0.00097 2.14943 A11 1.56226 0.00006 0.00000 0.00573 0.00571 1.56796 A12 1.76200 -0.00003 0.00000 0.00017 0.00018 1.76218 A13 2.01317 -0.00003 0.00000 -0.00109 -0.00112 2.01205 A14 1.72776 -0.00011 0.00000 0.00305 0.00305 1.73080 A15 2.08824 -0.00005 0.00000 -0.00368 -0.00374 2.08450 A16 2.45377 0.00018 0.00000 0.00186 0.00190 2.45567 A17 2.40551 0.00045 0.00000 -0.00240 -0.00240 2.40310 A18 2.10000 0.00012 0.00000 -0.00048 -0.00054 2.09946 A19 2.10210 -0.00014 0.00000 0.00025 0.00030 2.10240 A20 2.08096 0.00001 0.00000 0.00021 0.00022 2.08118 A21 2.09953 -0.00003 0.00000 0.00002 0.00002 2.09955 A22 2.08571 0.00004 0.00000 -0.00127 -0.00132 2.08439 A23 2.09790 -0.00000 0.00000 0.00126 0.00130 2.09920 A24 2.09771 0.00001 0.00000 -0.00029 -0.00030 2.09741 A25 2.08925 -0.00001 0.00000 0.00025 0.00026 2.08950 A26 2.09622 0.00000 0.00000 0.00004 0.00004 2.09626 A27 2.09172 0.00002 0.00000 0.00027 0.00027 2.09199 A28 2.09582 0.00000 0.00000 -0.00008 -0.00008 2.09574 A29 2.09565 -0.00002 0.00000 -0.00019 -0.00019 2.09546 A30 2.10019 0.00000 0.00000 -0.00001 -0.00001 2.10018 A31 2.09599 -0.00001 0.00000 -0.00011 -0.00011 2.09588 A32 2.08699 0.00001 0.00000 0.00012 0.00012 2.08710 A33 2.09615 -0.00001 0.00000 -0.00020 -0.00021 2.09594 A34 2.08276 0.00002 0.00000 0.00027 0.00027 2.08303 A35 2.10427 -0.00001 0.00000 -0.00006 -0.00006 2.10421 A36 1.99094 -0.00003 0.00000 -0.00901 -0.00908 1.98185 A37 2.19306 -0.00010 0.00000 -0.00244 -0.00260 2.19046 A38 2.09183 -0.00007 0.00000 -0.00019 -0.00019 2.09164 A39 2.12956 0.00010 0.00000 0.00028 0.00028 2.12984 A40 2.06178 -0.00003 0.00000 -0.00009 -0.00009 2.06170 A41 2.11338 0.00002 0.00000 0.00004 0.00004 2.11343 A42 2.08236 0.00001 0.00000 0.00010 0.00010 2.08246 A43 2.08740 -0.00004 0.00000 -0.00014 -0.00014 2.08726 A44 2.09725 0.00000 0.00000 0.00005 0.00005 2.09730 A45 2.08984 -0.00002 0.00000 -0.00015 -0.00015 2.08970 A46 2.09609 0.00002 0.00000 0.00010 0.00010 2.09618 A47 2.08357 -0.00003 0.00000 -0.00012 -0.00012 2.08345 A48 2.10008 0.00003 0.00000 0.00013 0.00013 2.10021 A49 2.09952 0.00000 0.00000 -0.00001 -0.00001 2.09951 A50 2.10176 0.00002 0.00000 0.00003 0.00003 2.10179 A51 2.09385 -0.00000 0.00000 -0.00002 -0.00002 2.09383 A52 2.08755 -0.00001 0.00000 -0.00002 -0.00002 2.08753 A53 2.10848 0.00003 0.00000 0.00009 0.00009 2.10857 A54 2.08848 0.00003 0.00000 0.00016 0.00016 2.08864 A55 2.08612 -0.00006 0.00000 -0.00025 -0.00025 2.08587 D1 -0.23374 0.00006 0.00000 0.00494 0.00493 -0.22881 D2 1.88375 0.00002 0.00000 0.00488 0.00487 1.88862 D3 -2.36826 0.00000 0.00000 0.00472 0.00472 -2.36355 D4 0.06445 -0.00005 0.00000 -0.00112 -0.00112 0.06333 D5 0.21302 -0.00005 0.00000 -0.00407 -0.00407 0.20896 D6 1.85866 -0.00001 0.00000 0.00304 0.00303 1.86169 D7 -1.70191 -0.00001 0.00000 -0.00491 -0.00491 -1.70682 D8 -1.49968 -0.00002 0.00000 -0.00395 -0.00394 -1.50361 D9 0.14597 0.00001 0.00000 0.00317 0.00316 0.14912 D10 2.86858 0.00001 0.00000 -0.00478 -0.00478 2.86379 D11 1.91352 -0.00013 0.00000 -0.00410 -0.00409 1.90942 D12 -2.72403 -0.00010 0.00000 0.00301 0.00300 -2.72103 D13 -0.00142 -0.00010 0.00000 -0.00494 -0.00494 -0.00636 D14 -0.22596 0.00003 0.00000 0.00446 0.00445 -0.22151 D15 3.05601 -0.00009 0.00000 -0.00223 -0.00224 3.05377 D16 -2.27842 0.00006 0.00000 0.00408 0.00404 -2.27439 D17 1.00354 -0.00005 0.00000 -0.00261 -0.00265 1.00089 D18 1.98459 0.00009 0.00000 0.00398 0.00396 1.98856 D19 -1.01662 -0.00003 0.00000 -0.00272 -0.00273 -1.01935 D20 -2.14607 0.00002 0.00000 0.01326 0.01327 -2.13281 D21 -0.39684 -0.00000 0.00000 0.01771 0.01771 -0.37913 D22 1.38169 -0.00001 0.00000 0.02056 0.02056 1.40225 D23 -2.60391 0.00002 0.00000 0.00573 0.00572 -2.59818 D24 0.53560 0.00000 0.00000 0.00474 0.00473 0.54034 D25 1.77906 0.00007 0.00000 0.00430 0.00429 1.78336 D26 -1.36461 0.00004 0.00000 0.00331 0.00330 -1.36131 D27 0.12611 0.00002 0.00000 -0.00200 -0.00199 0.12413 D28 -3.01756 -0.00000 0.00000 -0.00300 -0.00298 -3.02054 D29 0.06246 0.00002 0.00000 -0.00118 -0.00119 0.06127 D30 3.01132 0.00013 0.00000 0.00721 0.00722 3.01855 D31 -0.91953 0.00002 0.00000 -0.01504 -0.01506 -0.93459 D32 2.20449 0.00001 0.00000 -0.01621 -0.01623 2.18827 D33 2.44149 -0.00011 0.00000 -0.02521 -0.02522 2.41628 D34 -0.71766 -0.00012 0.00000 -0.02637 -0.02639 -0.74405 D35 3.13552 0.00000 0.00000 -0.00063 -0.00064 3.13488 D36 -0.01646 0.00001 0.00000 -0.00003 -0.00005 -0.01652 D37 0.01128 0.00001 0.00000 0.00053 0.00052 0.01180 D38 -3.14070 0.00002 0.00000 0.00112 0.00110 -3.13960 D39 3.14104 0.00001 0.00000 0.00115 0.00116 -3.14099 D40 0.00501 -0.00000 0.00000 0.00056 0.00057 0.00558 D41 -0.01793 0.00000 0.00000 -0.00001 -0.00001 -0.01794 D42 3.12923 -0.00001 0.00000 -0.00060 -0.00060 3.12863 D43 -0.00089 -0.00001 0.00000 -0.00053 -0.00052 -0.00141 D44 3.13630 -0.00000 0.00000 -0.00016 -0.00016 3.13614 D45 -3.13201 -0.00002 0.00000 -0.00111 -0.00110 -3.13311 D46 0.00517 -0.00001 0.00000 -0.00074 -0.00073 0.00444 D47 0.57937 -0.00002 0.00000 0.01343 0.01340 0.59277 D48 -2.57261 -0.00001 0.00000 0.01402 0.01398 -2.55863 D49 -0.00300 0.00000 0.00000 0.00001 0.00001 -0.00299 D50 3.14113 0.00000 0.00000 0.00030 0.00030 3.14143 D51 -3.14017 -0.00001 0.00000 -0.00036 -0.00035 -3.14052 D52 0.00396 -0.00000 0.00000 -0.00007 -0.00006 0.00390 D53 -0.00370 0.00001 0.00000 0.00050 0.00050 -0.00320 D54 -3.13883 0.00000 0.00000 0.00019 0.00019 -3.13864 D55 3.13535 0.00001 0.00000 0.00021 0.00021 3.13556 D56 0.00023 -0.00000 0.00000 -0.00010 -0.00009 0.00013 D57 0.01424 -0.00001 0.00000 -0.00050 -0.00050 0.01374 D58 -3.13299 -0.00000 0.00000 0.00010 0.00010 -3.13289 D59 -3.13379 -0.00000 0.00000 -0.00019 -0.00020 -3.13398 D60 0.00217 0.00001 0.00000 0.00040 0.00041 0.00257 D61 -0.24067 0.00004 0.00000 -0.03475 -0.03472 -0.27538 D62 3.12283 -0.00001 0.00000 -0.00056 -0.00056 3.12227 D63 -0.00870 -0.00000 0.00000 -0.00024 -0.00024 -0.00894 D64 -0.01676 0.00001 0.00000 0.00040 0.00040 -0.01637 D65 3.13489 0.00002 0.00000 0.00071 0.00071 3.13561 D66 -3.12156 0.00000 0.00000 0.00016 0.00016 -3.12140 D67 0.03610 -0.00001 0.00000 -0.00047 -0.00047 0.03563 D68 0.01799 -0.00002 0.00000 -0.00082 -0.00082 0.01717 D69 -3.10754 -0.00003 0.00000 -0.00145 -0.00145 -3.10899 D70 0.00539 0.00001 0.00000 0.00064 0.00064 0.00603 D71 -3.13551 0.00000 0.00000 0.00006 0.00006 -3.13545 D72 3.13689 0.00000 0.00000 0.00032 0.00032 3.13721 D73 -0.00401 -0.00001 0.00000 -0.00026 -0.00026 -0.00427 D74 0.00514 -0.00003 0.00000 -0.00124 -0.00124 0.00389 D75 3.14063 -0.00002 0.00000 -0.00067 -0.00067 3.13996 D76 -3.13714 -0.00002 0.00000 -0.00067 -0.00067 -3.13781 D77 -0.00165 -0.00001 0.00000 -0.00009 -0.00009 -0.00175 D78 -0.00388 0.00002 0.00000 0.00082 0.00082 -0.00306 D79 3.12965 0.00002 0.00000 0.00083 0.00083 3.13048 D80 -3.13937 0.00001 0.00000 0.00025 0.00025 -3.13912 D81 -0.00584 0.00001 0.00000 0.00026 0.00026 -0.00559 D82 -0.00791 0.00001 0.00000 0.00021 0.00021 -0.00770 D83 3.11764 0.00002 0.00000 0.00085 0.00085 3.11849 D84 -3.14148 0.00001 0.00000 0.00021 0.00021 -3.14127 D85 -0.01592 0.00002 0.00000 0.00084 0.00084 -0.01508 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.057096 0.001800 NO RMS Displacement 0.013032 0.001200 NO Predicted change in Energy=-3.700784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.032726 0.056684 0.076685 2 6 0 0.002807 0.034784 2.260403 3 6 0 1.347946 -0.000296 2.553477 4 6 0 2.172030 0.455825 0.532951 5 7 0 1.164443 0.308074 -0.124427 6 6 0 3.593652 0.633829 0.371227 7 6 0 4.285455 1.553937 1.168478 8 6 0 5.655207 1.719629 1.018370 9 6 0 6.351081 0.970328 0.074601 10 6 0 5.670894 0.049659 -0.718203 11 6 0 4.303128 -0.127374 -0.569495 12 1 0 3.772040 -0.847710 -1.178182 13 1 0 6.209506 -0.537564 -1.452172 14 1 0 7.420169 1.101018 -0.041359 15 1 0 6.180233 2.437711 1.636568 16 1 0 3.741110 2.141675 1.896802 17 1 0 1.796475 0.909682 2.938441 18 6 0 2.073587 -1.249333 2.878193 19 6 0 3.163625 -1.213464 3.754231 20 6 0 3.849399 -2.373960 4.094938 21 6 0 3.462268 -3.597055 3.559159 22 6 0 2.386092 -3.646257 2.676352 23 6 0 1.702469 -2.486816 2.335874 24 1 0 0.881011 -2.538930 1.630968 25 1 0 2.082586 -4.593126 2.244913 26 1 0 3.995664 -4.502785 3.821613 27 1 0 4.687357 -2.321522 4.780274 28 1 0 3.471032 -0.264871 4.180897 29 1 0 -0.536428 0.970852 2.281824 30 1 0 -0.596444 -0.863964 2.247652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.184117 0.000000 3 C 2.836195 1.377143 0.000000 4 C 2.286579 2.804799 2.229279 0.000000 5 N 1.239700 2.666740 2.701839 1.212109 0.000000 6 C 3.683812 4.101465 3.194922 1.441821 2.500569 7 C 4.698985 4.673457 3.600392 2.465017 3.600624 8 C 6.000395 6.027518 4.885406 3.737024 4.844113 9 C 6.448855 6.778905 5.667300 4.235476 5.232533 10 C 5.758748 6.403088 5.421648 3.737969 4.552741 11 C 4.387603 5.150474 4.301419 2.469228 3.199850 12 H 4.107172 5.177816 4.529859 2.680897 3.040690 13 H 6.454146 7.254924 6.322076 4.607467 5.284947 14 H 7.526634 7.839147 6.694622 5.318747 6.306328 15 H 6.833987 6.657614 5.489590 4.605598 5.726657 16 H 4.679942 4.306519 3.278185 2.676601 3.753222 17 H 3.501890 2.107707 1.085097 2.476572 3.184738 18 C 3.740413 2.513713 1.480571 2.901278 3.502540 19 C 5.035304 3.712199 2.492043 3.761174 4.621233 20 C 6.093052 4.895288 3.777254 4.848608 5.674974 21 C 6.139415 5.181206 4.291670 5.220008 5.839421 22 C 5.130372 4.404898 3.792872 4.633257 4.997351 23 C 3.818930 3.041877 2.521075 3.482837 3.762175 24 H 3.160368 2.791314 2.741115 3.441065 3.356661 25 H 5.549459 5.073783 4.661437 5.332046 5.520735 26 H 7.144310 6.242580 5.375033 6.223242 6.836037 27 H 7.075224 5.817812 4.636634 5.663945 6.586485 28 H 5.405949 3.975762 2.688121 3.938822 4.917767 29 H 2.439684 1.080489 2.137239 3.264897 3.020312 30 H 2.424556 1.080283 2.149442 3.513757 3.178231 6 7 8 9 10 6 C 0.000000 7 C 1.400286 0.000000 8 C 2.418215 1.387879 0.000000 9 C 2.793677 2.409144 1.391542 0.000000 10 C 2.417240 2.782420 2.409301 1.392417 0.000000 11 C 1.402763 2.418196 2.785830 2.411207 1.387170 12 H 2.151150 3.396810 3.868125 3.395023 2.150001 13 H 3.397004 3.865768 3.392012 2.150540 1.083349 14 H 3.876948 3.390469 2.149604 1.083272 2.150218 15 H 3.397864 2.142510 1.083265 2.149917 3.392221 16 H 2.150052 1.082683 2.147914 3.391816 3.865081 17 H 3.145875 3.121354 4.385488 5.380491 5.396463 18 C 3.484505 3.959016 5.010158 5.575300 5.249959 19 C 3.878419 3.950080 4.721859 5.335588 5.280582 20 C 4.793560 4.917590 5.429888 5.797049 5.688418 21 C 5.299108 5.738093 6.287426 6.430270 6.039237 22 C 5.009086 5.737882 6.498366 6.618391 5.997727 23 C 4.144253 4.935820 5.920654 6.218906 5.613332 24 H 4.360249 5.343753 6.426784 6.682726 5.929788 25 H 5.754570 6.617985 7.356555 7.340458 6.573543 26 H 6.200933 6.618685 7.023581 7.038682 6.643875 27 H 5.419408 5.312794 5.605315 5.978930 6.068204 28 H 3.916157 3.611927 4.325557 5.165468 5.379545 29 H 4.563061 4.982979 6.363437 7.232538 6.955546 30 H 4.829209 5.553719 6.875262 7.506988 6.993607 11 12 13 14 15 11 C 0.000000 12 H 1.082331 0.000000 13 H 2.140480 2.472348 0.000000 14 H 3.391728 4.289378 2.478115 0.000000 15 H 3.869095 4.951384 4.288757 2.477827 0.000000 16 H 3.398098 4.288695 4.948427 4.286597 2.470765 17 H 4.434457 4.892634 6.391154 6.367241 4.821523 18 C 4.256313 4.415905 6.030299 6.529462 5.656895 19 C 4.601377 4.983236 6.069668 6.154795 5.188015 20 C 5.197110 5.490101 6.301816 6.475710 5.884602 21 C 5.458160 5.486096 6.482380 7.120436 6.892176 22 C 5.156849 4.960862 6.428622 7.434011 7.245090 23 C 4.557583 4.395268 6.201795 7.156528 6.692561 24 H 4.729538 4.371452 6.473336 7.668539 7.269714 25 H 5.726660 5.347894 6.866403 8.132657 8.160482 26 H 6.206495 6.197380 6.959661 7.619212 7.597187 27 H 5.794993 6.205894 6.659041 6.513846 5.895919 28 H 4.824677 5.399077 6.269376 5.940436 4.595359 29 H 5.723410 5.817362 7.856569 8.289847 6.905184 30 H 5.699534 5.551599 7.753463 8.565443 7.562925 16 17 18 19 20 16 H 0.000000 17 H 2.526742 0.000000 18 C 3.904190 2.177560 0.000000 19 C 3.878207 2.653745 1.398897 0.000000 20 C 5.023394 4.041570 2.428737 1.390366 0.000000 21 C 5.981154 4.844671 2.811396 2.410134 1.390285 22 C 5.995326 4.601404 2.425622 2.772159 2.402581 23 C 5.076591 3.450815 1.401144 2.401696 2.777833 24 H 5.491712 3.800064 2.154268 3.387541 3.861307 25 H 6.944741 5.553714 3.403245 3.856009 3.386579 26 H 6.922322 5.908572 3.894787 3.393591 2.151277 27 H 5.397214 4.710650 3.405773 2.145300 1.083793 28 H 3.328888 2.393202 2.149199 1.084607 2.144483 29 H 4.451562 2.424319 3.478083 4.541984 5.806086 30 H 5.288793 3.057625 2.770408 4.065717 5.045600 21 22 23 24 25 21 C 0.000000 22 C 1.392812 0.000000 23 C 2.413701 1.388369 0.000000 24 H 3.391229 2.141090 1.083697 0.000000 25 H 2.150098 1.083889 2.142266 2.457729 0.000000 26 H 1.083392 2.153133 3.395629 4.284473 2.480727 27 H 2.149174 3.387806 3.861602 4.945064 4.286382 28 H 3.389703 3.856750 3.386587 4.287388 4.940608 29 H 6.203784 5.478547 4.119594 3.840745 6.149671 30 H 5.065864 4.101275 2.815392 2.317042 4.591716 26 27 28 29 30 26 H 0.000000 27 H 2.481003 0.000000 28 H 4.285351 2.463435 0.000000 29 H 7.271280 6.661074 4.603611 0.000000 30 H 6.066780 6.037980 4.543205 1.836115 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.753869 3.237377 0.674163 2 6 0 1.904626 2.282949 -0.918067 3 6 0 1.247605 1.087788 -1.108951 4 6 0 -0.599842 1.496478 0.069861 5 7 0 -0.239684 2.496257 0.652900 6 6 0 -1.669036 0.529176 0.069473 7 6 0 -2.205889 0.070312 -1.139673 8 6 0 -3.229673 -0.866744 -1.140315 9 6 0 -3.728753 -1.358187 0.062096 10 6 0 -3.196408 -0.910565 1.268358 11 6 0 -2.168041 0.020355 1.277710 12 1 0 -1.746041 0.364846 2.212954 13 1 0 -3.580356 -1.292789 2.206513 14 1 0 -4.527969 -2.089438 0.059787 15 1 0 -3.641561 -1.211494 -2.081037 16 1 0 -1.821688 0.459640 -2.074026 17 1 0 0.648233 0.988372 -2.008009 18 6 0 1.692906 -0.186984 -0.501700 19 6 0 1.462539 -1.394222 -1.169846 20 6 0 1.889831 -2.604087 -0.634340 21 6 0 2.552097 -2.632149 0.587752 22 6 0 2.777992 -1.439024 1.269916 23 6 0 2.350100 -0.231424 0.734959 24 1 0 2.514450 0.685705 1.288369 25 1 0 3.284195 -1.450768 2.228267 26 1 0 2.884880 -3.573523 1.008239 27 1 0 1.704678 -3.525810 -1.173555 28 1 0 0.950387 -1.382753 -2.125848 29 1 0 1.708725 3.123573 -1.568014 30 1 0 2.788579 2.349597 -0.300656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5795588 0.3964531 0.2897518 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.6057323765 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002396 -0.001274 0.000252 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) = -709.467998737 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0042 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 8 0.000019322 0.000146119 -0.000192793 2 6 0.000061895 0.000003281 0.000305902 3 6 -0.000000664 -0.000040603 -0.000172616 4 6 -0.000106178 -0.000444113 0.000084753 5 7 0.000038297 -0.000006175 0.000083339 6 6 0.000051189 0.000332539 0.000104144 7 6 -0.000258898 -0.000134362 -0.000105429 8 6 0.000070055 -0.000016391 -0.000049975 9 6 -0.000006430 0.000022946 0.000039700 10 6 -0.000021239 -0.000001208 -0.000019261 11 6 0.000024142 -0.000054970 -0.000014042 12 1 0.000000638 0.000003677 0.000003570 13 1 0.000005363 -0.000002145 0.000002642 14 1 0.000002048 0.000002762 -0.000005137 15 1 -0.000010416 0.000008625 0.000000228 16 1 0.000232368 0.000122730 0.000039800 17 1 -0.000100631 0.000059870 -0.000037268 18 6 -0.000030233 -0.000065989 0.000001703 19 6 -0.000018971 0.000012877 0.000023806 20 6 0.000022848 -0.000004528 -0.000030582 21 6 -0.000017589 -0.000007976 0.000036027 22 6 0.000013120 -0.000011435 -0.000006313 23 6 0.000053571 0.000091817 -0.000005240 24 1 -0.000020640 -0.000025750 0.000007312 25 1 -0.000005272 0.000005240 -0.000005343 26 1 0.000001860 0.000000927 -0.000012657 27 1 -0.000007518 0.000013068 0.000009864 28 1 0.000006973 -0.000005936 0.000008100 29 1 -0.000003969 -0.000003741 0.000040507 30 1 0.000004957 -0.000001156 -0.000134742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444113 RMS 0.000092827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137687 RMS 0.000035914 Search for a saddle point. Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00394 0.00051 0.00468 0.01400 0.01553 Eigenvalues --- 0.01691 0.01785 0.01940 0.02115 0.02133 Eigenvalues --- 0.02152 0.02171 0.02178 0.02188 0.02198 Eigenvalues --- 0.02199 0.02204 0.02215 0.02217 0.02219 Eigenvalues --- 0.02222 0.02234 0.02239 0.02853 0.03285 Eigenvalues --- 0.04420 0.04960 0.05187 0.06047 0.07712 Eigenvalues --- 0.09221 0.10499 0.12147 0.12260 0.14858 Eigenvalues --- 0.15993 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16694 Eigenvalues --- 0.21497 0.21998 0.21999 0.22000 0.22309 Eigenvalues --- 0.23345 0.23459 0.23467 0.24956 0.33510 Eigenvalues --- 0.34228 0.34365 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35970 0.37787 0.40823 Eigenvalues --- 0.42230 0.42258 0.42447 0.45454 0.46103 Eigenvalues --- 0.46136 0.46492 0.47157 0.47206 0.47432 Eigenvalues --- 0.47868 0.48844 0.84099 0.97633 Eigenvectors required to have negative eigenvalues: R6 R22 R1 D33 D34 1 -0.50226 -0.37084 -0.27401 -0.18864 -0.18534 A11 D10 D12 D7 A37 1 0.18030 -0.15101 0.14336 -0.14198 -0.14152 RFO step: Lambda0=2.007249471D-07 Lambda=-8.67866989D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01779754 RMS(Int)= 0.00015037 Iteration 2 RMS(Cart)= 0.00028153 RMS(Int)= 0.00003671 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12738 0.00014 0.00000 0.00486 0.00489 4.13227 R2 2.34269 -0.00008 0.00000 0.00007 0.00009 2.34278 R3 2.60242 -0.00006 0.00000 -0.00060 -0.00061 2.60182 R4 2.04183 -0.00000 0.00000 0.00003 0.00003 2.04185 R5 2.04144 -0.00000 0.00000 -0.00001 -0.00001 2.04143 R6 4.21273 -0.00014 0.00000 0.00292 0.00292 4.21565 R7 2.05054 0.00009 0.00000 -0.00003 -0.00007 2.05047 R8 2.79787 0.00000 0.00000 -0.00040 -0.00040 2.79747 R9 2.29055 -0.00010 0.00000 -0.00045 -0.00045 2.29010 R10 2.72465 -0.00000 0.00000 0.00016 0.00016 2.72480 R11 2.64616 -0.00012 0.00000 -0.00009 -0.00008 2.64608 R12 2.65084 0.00005 0.00000 0.00010 0.00009 2.65093 R13 2.62271 0.00006 0.00000 0.00025 0.00024 2.62295 R14 2.04597 0.00001 0.00000 0.00012 0.00014 2.04612 R15 2.62963 -0.00004 0.00000 -0.00008 -0.00007 2.62956 R16 2.04707 0.00000 0.00000 0.00000 0.00000 2.04708 R17 2.63129 0.00000 0.00000 -0.00009 -0.00008 2.63121 R18 2.04709 0.00000 0.00000 0.00003 0.00003 2.04711 R19 2.62137 -0.00002 0.00000 0.00002 0.00003 2.62140 R20 2.04723 0.00000 0.00000 0.00000 0.00000 2.04724 R21 2.04531 -0.00000 0.00000 -0.00003 -0.00003 2.04528 R22 4.77485 0.00012 0.00000 0.04291 0.04289 4.81774 R23 2.64353 0.00001 0.00000 0.00014 0.00014 2.64367 R24 2.64778 -0.00006 0.00000 -0.00023 -0.00023 2.64755 R25 2.62741 -0.00001 0.00000 -0.00005 -0.00005 2.62736 R26 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R27 2.62726 -0.00000 0.00000 0.00003 0.00003 2.62728 R28 2.04807 0.00000 0.00000 0.00001 0.00001 2.04808 R29 2.63203 0.00000 0.00000 0.00004 0.00004 2.63207 R30 2.04731 -0.00000 0.00000 -0.00001 -0.00001 2.04730 R31 2.62364 0.00001 0.00000 0.00003 0.00003 2.62367 R32 2.04825 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R33 2.04789 0.00001 0.00000 0.00006 0.00006 2.04795 A1 1.71987 -0.00007 0.00000 -0.00078 -0.00076 1.71911 A2 1.80176 -0.00001 0.00000 -0.00026 -0.00027 1.80149 A3 1.57381 0.00002 0.00000 0.00044 0.00043 1.57425 A4 1.55831 -0.00005 0.00000 -0.00121 -0.00120 1.55711 A5 2.10055 -0.00002 0.00000 -0.00059 -0.00059 2.09996 A6 2.12133 0.00004 0.00000 0.00090 0.00089 2.12223 A7 2.03102 -0.00001 0.00000 -0.00003 -0.00003 2.03099 A8 1.73450 0.00000 0.00000 -0.00010 -0.00009 1.73441 A9 2.04641 -0.00002 0.00000 0.00012 0.00016 2.04657 A10 2.14943 0.00004 0.00000 0.00141 0.00140 2.15084 A11 1.56796 0.00001 0.00000 -0.00333 -0.00338 1.56459 A12 1.76218 -0.00002 0.00000 -0.00058 -0.00056 1.76161 A13 2.01205 -0.00002 0.00000 -0.00002 -0.00004 2.01201 A14 1.73080 0.00004 0.00000 0.00005 0.00007 1.73087 A15 2.08450 0.00002 0.00000 -0.00118 -0.00132 2.08318 A16 2.45567 -0.00005 0.00000 0.00190 0.00201 2.45769 A17 2.40310 0.00005 0.00000 0.00078 0.00075 2.40385 A18 2.09946 0.00005 0.00000 0.00111 0.00102 2.10049 A19 2.10240 -0.00006 0.00000 -0.00109 -0.00103 2.10137 A20 2.08118 0.00002 0.00000 -0.00003 -0.00001 2.08117 A21 2.09955 -0.00002 0.00000 -0.00026 -0.00025 2.09930 A22 2.08439 0.00008 0.00000 0.00152 0.00147 2.08586 A23 2.09920 -0.00006 0.00000 -0.00127 -0.00122 2.09799 A24 2.09741 0.00002 0.00000 0.00023 0.00022 2.09763 A25 2.08950 -0.00002 0.00000 -0.00023 -0.00022 2.08928 A26 2.09626 -0.00000 0.00000 -0.00001 0.00000 2.09627 A27 2.09199 -0.00001 0.00000 0.00001 0.00001 2.09200 A28 2.09574 0.00001 0.00000 0.00002 0.00002 2.09576 A29 2.09546 0.00000 0.00000 -0.00003 -0.00003 2.09542 A30 2.10018 -0.00001 0.00000 -0.00019 -0.00019 2.09999 A31 2.09588 0.00000 0.00000 0.00001 0.00001 2.09589 A32 2.08710 0.00001 0.00000 0.00018 0.00018 2.08729 A33 2.09594 0.00000 0.00000 0.00023 0.00021 2.09615 A34 2.08303 -0.00000 0.00000 -0.00014 -0.00013 2.08290 A35 2.10421 -0.00000 0.00000 -0.00009 -0.00009 2.10412 A36 1.98185 -0.00009 0.00000 -0.01885 -0.01891 1.96294 A37 2.19046 -0.00001 0.00000 0.00642 0.00614 2.19660 A38 2.09164 -0.00003 0.00000 -0.00045 -0.00045 2.09119 A39 2.12984 0.00003 0.00000 0.00052 0.00052 2.13036 A40 2.06170 0.00000 0.00000 -0.00006 -0.00006 2.06164 A41 2.11343 0.00000 0.00000 0.00007 0.00007 2.11349 A42 2.08246 0.00001 0.00000 0.00008 0.00008 2.08254 A43 2.08726 -0.00001 0.00000 -0.00014 -0.00014 2.08711 A44 2.09730 -0.00000 0.00000 -0.00001 -0.00001 2.09729 A45 2.08970 -0.00001 0.00000 -0.00022 -0.00022 2.08947 A46 2.09618 0.00002 0.00000 0.00023 0.00023 2.09642 A47 2.08345 -0.00001 0.00000 -0.00010 -0.00010 2.08335 A48 2.10021 0.00001 0.00000 0.00014 0.00014 2.10035 A49 2.09951 -0.00000 0.00000 -0.00004 -0.00004 2.09947 A50 2.10179 0.00000 0.00000 0.00008 0.00008 2.10187 A51 2.09383 0.00001 0.00000 0.00008 0.00008 2.09392 A52 2.08753 -0.00001 0.00000 -0.00016 -0.00016 2.08737 A53 2.10857 0.00000 0.00000 0.00002 0.00002 2.10859 A54 2.08864 0.00002 0.00000 0.00035 0.00035 2.08900 A55 2.08587 -0.00002 0.00000 -0.00036 -0.00036 2.08551 D1 -0.22881 0.00003 0.00000 -0.00088 -0.00089 -0.22970 D2 1.88862 0.00001 0.00000 -0.00141 -0.00142 1.88720 D3 -2.36355 0.00000 0.00000 -0.00145 -0.00145 -2.36500 D4 0.06333 -0.00003 0.00000 -0.00020 -0.00021 0.06312 D5 0.20896 -0.00002 0.00000 0.00084 0.00085 0.20981 D6 1.86169 -0.00001 0.00000 -0.00299 -0.00303 1.85866 D7 -1.70682 -0.00001 0.00000 0.00107 0.00106 -1.70577 D8 -1.50361 -0.00002 0.00000 0.00067 0.00069 -1.50292 D9 0.14912 -0.00001 0.00000 -0.00316 -0.00319 0.14593 D10 2.86379 -0.00002 0.00000 0.00089 0.00089 2.86469 D11 1.90942 -0.00007 0.00000 -0.00052 -0.00050 1.90892 D12 -2.72103 -0.00006 0.00000 -0.00435 -0.00438 -2.72541 D13 -0.00636 -0.00006 0.00000 -0.00029 -0.00030 -0.00666 D14 -0.22151 0.00000 0.00000 -0.00124 -0.00126 -0.22277 D15 3.05377 -0.00005 0.00000 -0.00565 -0.00567 3.04810 D16 -2.27439 0.00002 0.00000 -0.00074 -0.00079 -2.27518 D17 1.00089 -0.00003 0.00000 -0.00515 -0.00520 0.99569 D18 1.98856 0.00004 0.00000 0.00004 0.00002 1.98857 D19 -1.01935 -0.00002 0.00000 -0.00437 -0.00439 -1.02374 D20 -2.13281 -0.00001 0.00000 0.02602 0.02605 -2.10676 D21 -0.37913 -0.00000 0.00000 0.02418 0.02419 -0.35493 D22 1.40225 -0.00002 0.00000 0.02193 0.02194 1.42418 D23 -2.59818 0.00001 0.00000 -0.00498 -0.00499 -2.60317 D24 0.54034 0.00002 0.00000 -0.00394 -0.00394 0.53639 D25 1.78336 0.00001 0.00000 -0.00502 -0.00505 1.77831 D26 -1.36131 0.00002 0.00000 -0.00398 -0.00400 -1.36532 D27 0.12413 0.00001 0.00000 -0.00097 -0.00094 0.12318 D28 -3.02054 0.00001 0.00000 0.00007 0.00010 -3.02044 D29 0.06127 0.00002 0.00000 0.00067 0.00068 0.06195 D30 3.01855 0.00011 0.00000 0.00622 0.00621 3.02476 D31 -0.93459 0.00001 0.00000 -0.02295 -0.02297 -0.95756 D32 2.18827 0.00001 0.00000 -0.02379 -0.02385 2.16441 D33 2.41628 -0.00009 0.00000 -0.02942 -0.02943 2.38685 D34 -0.74405 -0.00009 0.00000 -0.03027 -0.03031 -0.77436 D35 3.13488 -0.00001 0.00000 -0.00011 -0.00018 3.13471 D36 -0.01652 -0.00002 0.00000 -0.00003 -0.00010 -0.01662 D37 0.01180 -0.00000 0.00000 0.00073 0.00071 0.01251 D38 -3.13960 -0.00001 0.00000 0.00082 0.00078 -3.13882 D39 -3.14099 0.00000 0.00000 -0.00004 0.00001 -3.14097 D40 0.00558 0.00000 0.00000 0.00041 0.00044 0.00602 D41 -0.01794 -0.00000 0.00000 -0.00086 -0.00085 -0.01878 D42 3.12863 -0.00000 0.00000 -0.00042 -0.00042 3.12821 D43 -0.00141 0.00000 0.00000 -0.00023 -0.00021 -0.00162 D44 3.13614 -0.00001 0.00000 -0.00054 -0.00053 3.13561 D45 -3.13311 0.00001 0.00000 -0.00033 -0.00030 -3.13341 D46 0.00444 0.00000 0.00000 -0.00064 -0.00062 0.00382 D47 0.59277 -0.00005 0.00000 0.01429 0.01414 0.60690 D48 -2.55863 -0.00007 0.00000 0.01438 0.01422 -2.54441 D49 -0.00299 0.00000 0.00000 -0.00015 -0.00016 -0.00314 D50 3.14143 -0.00000 0.00000 -0.00031 -0.00032 3.14111 D51 -3.14052 0.00001 0.00000 0.00016 0.00017 -3.14035 D52 0.00390 0.00000 0.00000 -0.00000 0.00001 0.00390 D53 -0.00320 -0.00000 0.00000 0.00003 0.00002 -0.00319 D54 -3.13864 0.00000 0.00000 0.00016 0.00016 -3.13847 D55 3.13556 0.00000 0.00000 0.00019 0.00018 3.13574 D56 0.00013 0.00001 0.00000 0.00032 0.00033 0.00046 D57 0.01374 0.00000 0.00000 0.00048 0.00049 0.01423 D58 -3.13289 0.00000 0.00000 0.00003 0.00005 -3.13283 D59 -3.13398 -0.00000 0.00000 0.00035 0.00034 -3.13364 D60 0.00257 -0.00000 0.00000 -0.00010 -0.00009 0.00248 D61 -0.27538 0.00007 0.00000 -0.04158 -0.04158 -0.31696 D62 3.12227 0.00000 0.00000 0.00096 0.00096 3.12323 D63 -0.00894 0.00000 0.00000 0.00061 0.00061 -0.00833 D64 -0.01637 0.00000 0.00000 -0.00004 -0.00004 -0.01641 D65 3.13561 0.00000 0.00000 -0.00040 -0.00040 3.13521 D66 -3.12140 -0.00000 0.00000 -0.00074 -0.00074 -3.12214 D67 0.03563 -0.00001 0.00000 -0.00184 -0.00184 0.03379 D68 0.01717 0.00000 0.00000 0.00029 0.00029 0.01746 D69 -3.10899 -0.00001 0.00000 -0.00081 -0.00081 -3.10980 D70 0.00603 -0.00001 0.00000 -0.00050 -0.00050 0.00553 D71 -3.13545 0.00000 0.00000 0.00039 0.00039 -3.13506 D72 3.13721 -0.00000 0.00000 -0.00015 -0.00015 3.13707 D73 -0.00427 0.00000 0.00000 0.00075 0.00075 -0.00352 D74 0.00389 0.00001 0.00000 0.00080 0.00080 0.00470 D75 3.13996 -0.00000 0.00000 -0.00002 -0.00002 3.13994 D76 -3.13781 -0.00000 0.00000 -0.00009 -0.00010 -3.13791 D77 -0.00175 -0.00001 0.00000 -0.00092 -0.00092 -0.00267 D78 -0.00306 -0.00001 0.00000 -0.00056 -0.00056 -0.00362 D79 3.13048 -0.00000 0.00000 -0.00019 -0.00019 3.13029 D80 -3.13912 0.00000 0.00000 0.00026 0.00026 -3.13886 D81 -0.00559 0.00001 0.00000 0.00063 0.00063 -0.00495 D82 -0.00770 0.00000 0.00000 0.00001 0.00001 -0.00769 D83 3.11849 0.00001 0.00000 0.00112 0.00112 3.11960 D84 -3.14127 -0.00000 0.00000 -0.00035 -0.00035 3.14156 D85 -0.01508 0.00001 0.00000 0.00075 0.00075 -0.01434 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.074969 0.001800 NO RMS Displacement 0.017878 0.001200 NO Predicted change in Energy=-4.292716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033920 0.064428 0.079672 2 6 0 0.004157 0.037495 2.265877 3 6 0 1.349277 -0.002929 2.556836 4 6 0 2.172354 0.457002 0.535059 5 7 0 1.163862 0.313175 -0.121360 6 6 0 3.593919 0.637482 0.374848 7 6 0 4.280058 1.577064 1.154000 8 6 0 5.649855 1.743877 1.004360 9 6 0 6.351240 0.976391 0.079533 10 6 0 5.676751 0.036085 -0.694803 11 6 0 4.309122 -0.142234 -0.546242 12 1 0 3.782357 -0.877693 -1.140400 13 1 0 6.219709 -0.565412 -1.413863 14 1 0 7.420220 1.108334 -0.036140 15 1 0 6.170440 2.477383 1.608039 16 1 0 3.732739 2.179393 1.868147 17 1 0 1.802295 0.905354 2.940449 18 6 0 2.072947 -1.254129 2.876611 19 6 0 3.168157 -1.221374 3.746417 20 6 0 3.853557 -2.383542 4.082037 21 6 0 3.460515 -3.605433 3.547779 22 6 0 2.379363 -3.651428 2.670864 23 6 0 1.696298 -2.490220 2.335248 24 1 0 0.870227 -2.540490 1.635574 25 1 0 2.071157 -4.597214 2.240385 26 1 0 3.993517 -4.512554 3.806165 27 1 0 4.695304 -2.333250 4.762885 28 1 0 3.480234 -0.273835 4.172034 29 1 0 -0.531277 0.975679 2.290490 30 1 0 -0.598763 -0.858747 2.250552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186702 0.000000 3 C 2.837977 1.376821 0.000000 4 C 2.286731 2.805850 2.230824 0.000000 5 N 1.239746 2.668298 2.703153 1.211870 0.000000 6 C 3.684663 4.101508 3.195249 1.441904 2.501315 7 C 4.696026 4.678662 3.613005 2.465774 3.596476 8 C 5.998408 6.031341 4.894537 3.737553 4.841311 9 C 6.449957 6.778427 5.667074 4.235605 5.233459 10 C 5.763018 6.398745 5.413105 3.737717 4.557607 11 C 4.392777 5.145195 4.290592 2.468617 3.206334 12 H 4.115839 5.168663 4.511612 2.679679 3.051741 13 H 6.460280 7.248245 6.309037 4.607027 5.291886 14 H 7.527772 7.838620 6.694384 5.318890 6.307262 15 H 6.830252 6.663997 5.504160 4.606291 5.721926 16 H 4.675408 4.318361 3.304196 2.679283 3.747004 17 H 3.501841 2.107492 1.085063 2.474645 3.183229 18 C 3.741704 2.514195 1.480357 2.901847 3.502957 19 C 5.035038 3.713172 2.491594 3.757844 4.618630 20 C 6.092944 4.896707 3.776901 4.845223 5.672327 21 C 6.140580 5.182721 4.291542 5.219120 5.838894 22 C 5.132815 4.406105 3.792839 4.635052 4.999204 23 C 3.821977 3.042613 2.521140 3.486177 3.765294 24 H 3.166056 2.791659 2.741793 3.448424 3.363993 25 H 5.552561 5.074806 4.661406 5.335117 5.523853 26 H 7.145331 6.244231 5.374900 6.221997 6.835208 27 H 7.074384 5.819135 4.636049 5.659089 6.582591 28 H 5.404732 3.976615 2.687607 3.933479 4.913593 29 H 2.442429 1.080503 2.136609 3.264994 3.021494 30 H 2.425700 1.080276 2.149673 3.514712 3.179027 6 7 8 9 10 6 C 0.000000 7 C 1.400243 0.000000 8 C 2.418113 1.388007 0.000000 9 C 2.793722 2.409373 1.391503 0.000000 10 C 2.417440 2.782704 2.409239 1.392374 0.000000 11 C 1.402810 2.418192 2.785561 2.411050 1.387183 12 H 2.151102 3.396735 3.867839 3.394852 2.149948 13 H 3.397235 3.866053 3.391954 2.150508 1.083350 14 H 3.877008 3.390687 2.149592 1.083286 2.150172 15 H 3.397714 2.142491 1.083267 2.149883 3.392160 16 H 2.150978 1.082758 2.147356 3.391593 3.865445 17 H 3.140698 3.127605 4.388085 5.374271 5.383503 18 C 3.485738 3.981757 5.028682 5.576975 5.235175 19 C 3.873512 3.973438 4.740297 5.329937 5.253445 20 C 4.789285 4.943856 5.452924 5.792030 5.656575 21 C 5.299775 5.767158 6.314848 6.432583 6.014305 22 C 5.014138 5.766337 6.525540 6.626274 5.983162 23 C 4.150501 4.961247 5.943860 6.226888 5.604234 24 H 4.371205 5.367785 6.449735 6.695612 5.930605 25 H 5.762037 6.646893 7.385410 7.352106 6.563772 26 H 6.201329 6.648273 7.052411 7.040963 6.616805 27 H 5.412316 5.337325 5.626779 5.969056 6.030203 28 H 3.906667 3.629611 4.337347 5.153087 5.348537 29 H 4.560845 4.980183 6.360083 7.228926 6.952296 30 H 4.830688 5.562239 6.882723 7.508901 6.989843 11 12 13 14 15 11 C 0.000000 12 H 1.082315 0.000000 13 H 2.140604 2.472445 0.000000 14 H 3.391616 4.289259 2.478058 0.000000 15 H 3.868828 4.951100 4.288696 2.477815 0.000000 16 H 3.398741 4.289474 4.948794 4.286139 2.469583 17 H 4.420253 4.873729 6.374695 6.361004 4.829834 18 C 4.237064 4.381799 6.006507 6.531361 5.685324 19 C 4.570915 4.937240 6.030816 6.149416 5.221798 20 C 5.162554 5.435670 6.253734 6.470987 5.925978 21 C 5.429078 5.433523 6.439936 7.123436 6.935916 22 C 5.136942 4.918103 6.399745 7.442677 7.284517 23 C 4.543443 4.362570 6.182392 7.164940 6.724870 24 H 4.726304 4.353324 6.466603 7.681859 7.298772 25 H 5.711446 5.309685 6.842473 8.145448 8.200848 26 H 6.175981 6.142094 6.912637 7.622335 7.643950 27 H 5.756432 6.148243 6.603126 6.503869 5.938962 28 H 4.792338 5.355173 6.228321 5.928120 4.623904 29 H 5.720685 5.814931 7.853216 8.285959 6.901730 30 H 5.694100 5.540137 7.746324 8.567523 7.573949 16 17 18 19 20 16 H 0.000000 17 H 2.549436 0.000000 18 C 3.944741 2.177314 0.000000 19 C 3.925795 2.652948 1.398972 0.000000 20 C 5.073094 4.040759 2.428827 1.390341 0.000000 21 C 6.029882 4.844145 2.811483 2.410117 1.390298 22 C 6.039408 4.601080 2.425544 2.772034 2.402538 23 C 5.115717 3.450714 1.401021 2.401612 2.777844 24 H 5.524976 3.800695 2.154398 3.387655 3.861356 25 H 6.987261 5.553434 3.403087 3.855883 3.386587 26 H 6.971805 5.908015 3.894867 3.393619 2.151368 27 H 5.447016 4.709493 3.405773 2.145146 1.083799 28 H 3.374905 2.392231 2.149315 1.084607 2.144373 29 H 4.450746 2.423417 3.478156 4.542310 5.806960 30 H 5.304568 3.058282 2.772419 4.069250 5.049999 21 22 23 24 25 21 C 0.000000 22 C 1.392833 0.000000 23 C 2.413792 1.388387 0.000000 24 H 3.391198 2.140911 1.083727 0.000000 25 H 2.150169 1.083889 2.142181 2.457263 0.000000 26 H 1.083385 2.153123 3.395680 4.284325 2.480787 27 H 2.149334 3.387879 3.861619 4.945122 4.286570 28 H 3.389635 3.856625 3.386528 4.287597 4.940482 29 H 6.204979 5.479656 4.120261 3.841428 6.150797 30 H 5.069992 4.104261 2.817123 2.316114 4.593986 26 27 28 29 30 26 H 0.000000 27 H 2.481367 0.000000 28 H 4.285330 2.463065 0.000000 29 H 7.272670 6.661749 4.603663 0.000000 30 H 6.071183 6.042609 4.546694 1.836101 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.756024 3.235207 0.687061 2 6 0 1.901154 2.286798 -0.916331 3 6 0 1.244808 1.091685 -1.107519 4 6 0 -0.598836 1.495313 0.081866 5 7 0 -0.236661 2.492814 0.667059 6 6 0 -1.668934 0.528900 0.076963 7 6 0 -2.229339 0.099972 -1.132437 8 6 0 -3.253844 -0.836478 -1.135915 9 6 0 -3.729908 -1.357124 0.063490 10 6 0 -3.173761 -0.939670 1.269781 11 6 0 -2.144477 -0.009774 1.281773 12 1 0 -1.703916 0.311360 2.216751 13 1 0 -3.539661 -1.344810 2.205531 14 1 0 -4.529869 -2.087569 0.058773 15 1 0 -3.684421 -1.157605 -2.076632 16 1 0 -1.863812 0.510955 -2.065093 17 1 0 0.638405 0.995282 -2.002137 18 6 0 1.692608 -0.185028 -0.506738 19 6 0 1.453834 -1.390185 -1.175845 20 6 0 1.881935 -2.602429 -0.646466 21 6 0 2.554064 -2.635066 0.570131 22 6 0 2.788077 -1.444094 1.253365 23 6 0 2.359090 -0.234127 0.724623 24 1 0 2.531047 0.681180 1.278797 25 1 0 3.301856 -1.459211 2.207627 26 1 0 2.887555 -3.578234 0.985992 27 1 0 1.690325 -3.522228 -1.186723 28 1 0 0.934074 -1.375285 -2.127685 29 1 0 1.700370 3.128884 -1.562908 30 1 0 2.787666 2.353772 -0.302647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5797543 0.3963135 0.2896015 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.4707187300 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.30D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 -0.003241 -0.002083 0.000126 Ang= -0.44 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) = -709.468004542 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0042 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 8 0.000135547 0.000140513 -0.000421817 2 6 0.000153133 0.000000907 0.000473360 3 6 -0.000193114 -0.000001030 -0.000082222 4 6 0.000090711 -0.000163374 -0.000232100 5 7 -0.000185738 -0.000054481 0.000428045 6 6 0.000047524 0.000091948 0.000013712 7 6 -0.000104717 -0.000074567 -0.000003156 8 6 0.000012935 0.000008373 -0.000033218 9 6 0.000004565 0.000018608 0.000013412 10 6 -0.000015230 -0.000018190 -0.000004207 11 6 0.000016805 0.000005653 -0.000018547 12 1 -0.000002714 -0.000003013 0.000002995 13 1 -0.000005471 -0.000002282 0.000002931 14 1 -0.000003143 0.000001506 0.000004370 15 1 -0.000004434 0.000000660 0.000005395 16 1 0.000091054 0.000047525 -0.000026676 17 1 -0.000089708 0.000057741 0.000044514 18 6 0.000077889 0.000017041 -0.000014882 19 6 0.000002861 0.000001563 0.000001935 20 6 -0.000040191 -0.000004507 0.000052002 21 6 0.000017721 0.000002371 -0.000062581 22 6 0.000005388 -0.000020005 0.000030699 23 6 -0.000038131 -0.000022217 0.000001223 24 1 0.000018760 0.000017125 -0.000010141 25 1 0.000004224 -0.000003842 0.000001348 26 1 -0.000002494 -0.000002001 0.000008514 27 1 0.000006724 -0.000009550 -0.000010521 28 1 -0.000006428 0.000004982 -0.000008484 29 1 -0.000027922 -0.000016649 -0.000042422 30 1 0.000033593 -0.000020807 -0.000113479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473360 RMS 0.000100525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260626 RMS 0.000041982 Search for a saddle point. Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00408 0.00058 0.00468 0.01400 0.01513 Eigenvalues --- 0.01690 0.01783 0.01935 0.02099 0.02126 Eigenvalues --- 0.02149 0.02162 0.02172 0.02188 0.02198 Eigenvalues --- 0.02199 0.02204 0.02216 0.02217 0.02219 Eigenvalues --- 0.02222 0.02232 0.02238 0.02839 0.03279 Eigenvalues --- 0.04418 0.04957 0.05175 0.06041 0.07686 Eigenvalues --- 0.09192 0.10490 0.12144 0.12259 0.14834 Eigenvalues --- 0.15992 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16675 Eigenvalues --- 0.21494 0.21998 0.21999 0.22000 0.22300 Eigenvalues --- 0.23341 0.23458 0.23466 0.24954 0.33441 Eigenvalues --- 0.34209 0.34361 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35970 0.37778 0.40810 Eigenvalues --- 0.42227 0.42258 0.42446 0.45434 0.46102 Eigenvalues --- 0.46134 0.46492 0.47157 0.47204 0.47432 Eigenvalues --- 0.47868 0.48841 0.84087 0.97627 Eigenvectors required to have negative eigenvalues: R6 R22 R1 A11 D20 1 0.49125 0.44954 0.27455 -0.17928 0.17379 D10 A37 D12 D23 D7 1 0.14845 0.14776 -0.14496 -0.14062 0.13887 RFO step: Lambda0=2.680473586D-06 Lambda=-4.69519213D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00792296 RMS(Int)= 0.00002691 Iteration 2 RMS(Cart)= 0.00004277 RMS(Int)= 0.00000665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13227 0.00022 0.00000 -0.00368 -0.00368 4.12858 R2 2.34278 -0.00023 0.00000 0.00028 0.00029 2.34307 R3 2.60182 -0.00014 0.00000 0.00099 0.00098 2.60280 R4 2.04185 -0.00000 0.00000 -0.00003 -0.00003 2.04183 R5 2.04143 -0.00000 0.00000 -0.00001 -0.00001 2.04142 R6 4.21565 0.00003 0.00000 -0.01450 -0.01450 4.20114 R7 2.05047 0.00006 0.00000 0.00030 0.00029 2.05076 R8 2.79747 0.00003 0.00000 0.00078 0.00078 2.79825 R9 2.29010 -0.00012 0.00000 0.00021 0.00022 2.29032 R10 2.72480 -0.00002 0.00000 0.00024 0.00024 2.72504 R11 2.64608 -0.00007 0.00000 -0.00020 -0.00021 2.64587 R12 2.65093 0.00001 0.00000 -0.00021 -0.00021 2.65072 R13 2.62295 0.00001 0.00000 -0.00011 -0.00011 2.62284 R14 2.04612 0.00000 0.00000 -0.00012 -0.00012 2.04600 R15 2.62956 -0.00001 0.00000 0.00008 0.00009 2.62965 R16 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 R17 2.63121 0.00002 0.00000 -0.00002 -0.00001 2.63119 R18 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R19 2.62140 -0.00002 0.00000 0.00010 0.00010 2.62150 R20 2.04724 -0.00000 0.00000 -0.00001 -0.00001 2.04722 R21 2.04528 0.00000 0.00000 0.00001 0.00001 2.04529 R22 4.81774 0.00008 0.00000 0.00541 0.00541 4.82314 R23 2.64367 -0.00001 0.00000 -0.00014 -0.00014 2.64354 R24 2.64755 0.00002 0.00000 -0.00002 -0.00002 2.64752 R25 2.62736 0.00001 0.00000 0.00010 0.00010 2.62746 R26 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R27 2.62728 0.00001 0.00000 0.00000 0.00000 2.62729 R28 2.04808 -0.00000 0.00000 -0.00001 -0.00001 2.04808 R29 2.63207 -0.00002 0.00000 -0.00007 -0.00007 2.63201 R30 2.04730 0.00000 0.00000 0.00001 0.00001 2.04731 R31 2.62367 0.00002 0.00000 0.00009 0.00009 2.62376 R32 2.04825 0.00000 0.00000 0.00001 0.00001 2.04826 R33 2.04795 -0.00001 0.00000 0.00001 0.00001 2.04796 A1 1.71911 -0.00015 0.00000 -0.00037 -0.00038 1.71873 A2 1.80149 -0.00002 0.00000 -0.00043 -0.00044 1.80105 A3 1.57425 -0.00002 0.00000 -0.00059 -0.00059 1.57366 A4 1.55711 -0.00003 0.00000 0.00018 0.00019 1.55730 A5 2.09996 0.00002 0.00000 0.00062 0.00063 2.10059 A6 2.12223 0.00000 0.00000 -0.00035 -0.00036 2.12187 A7 2.03099 -0.00001 0.00000 -0.00005 -0.00005 2.03093 A8 1.73441 0.00002 0.00000 0.00202 0.00201 1.73642 A9 2.04657 -0.00002 0.00000 -0.00084 -0.00084 2.04573 A10 2.15084 0.00000 0.00000 -0.00149 -0.00150 2.14934 A11 1.56459 0.00002 0.00000 0.00636 0.00636 1.57095 A12 1.76161 -0.00003 0.00000 -0.00026 -0.00026 1.76136 A13 2.01201 0.00002 0.00000 -0.00081 -0.00083 2.01117 A14 1.73087 -0.00010 0.00000 0.00307 0.00306 1.73393 A15 2.08318 0.00006 0.00000 -0.00189 -0.00191 2.08127 A16 2.45769 0.00005 0.00000 0.00005 0.00005 2.45774 A17 2.40385 0.00026 0.00000 -0.00218 -0.00218 2.40168 A18 2.10049 -0.00003 0.00000 -0.00069 -0.00071 2.09977 A19 2.10137 0.00001 0.00000 0.00049 0.00051 2.10188 A20 2.08117 0.00003 0.00000 0.00021 0.00021 2.08138 A21 2.09930 -0.00002 0.00000 0.00004 0.00004 2.09934 A22 2.08586 0.00004 0.00000 -0.00090 -0.00091 2.08495 A23 2.09799 -0.00002 0.00000 0.00085 0.00087 2.09885 A24 2.09763 0.00001 0.00000 -0.00017 -0.00017 2.09746 A25 2.08928 -0.00001 0.00000 0.00010 0.00011 2.08939 A26 2.09627 0.00000 0.00000 0.00007 0.00007 2.09633 A27 2.09200 -0.00000 0.00000 0.00012 0.00012 2.09212 A28 2.09576 -0.00000 0.00000 -0.00009 -0.00010 2.09566 A29 2.09542 0.00001 0.00000 -0.00002 -0.00002 2.09540 A30 2.09999 -0.00001 0.00000 -0.00006 -0.00006 2.09994 A31 2.09589 0.00001 0.00000 0.00001 0.00001 2.09590 A32 2.08729 0.00000 0.00000 0.00004 0.00004 2.08733 A33 2.09615 -0.00000 0.00000 -0.00014 -0.00014 2.09601 A34 2.08290 -0.00000 0.00000 0.00010 0.00011 2.08301 A35 2.10412 0.00001 0.00000 0.00003 0.00004 2.10416 A36 1.96294 0.00001 0.00000 -0.00450 -0.00453 1.95842 A37 2.19660 -0.00006 0.00000 -0.00528 -0.00532 2.19128 A38 2.09119 0.00002 0.00000 0.00012 0.00012 2.09131 A39 2.13036 -0.00002 0.00000 -0.00021 -0.00021 2.13015 A40 2.06164 0.00000 0.00000 0.00009 0.00009 2.06173 A41 2.11349 -0.00001 0.00000 -0.00010 -0.00010 2.11339 A42 2.08254 -0.00001 0.00000 -0.00001 -0.00001 2.08252 A43 2.08711 0.00002 0.00000 0.00011 0.00011 2.08723 A44 2.09729 0.00001 0.00000 0.00006 0.00006 2.09735 A45 2.08947 0.00001 0.00000 0.00003 0.00003 2.08950 A46 2.09642 -0.00001 0.00000 -0.00008 -0.00008 2.09634 A47 2.08335 0.00001 0.00000 0.00002 0.00002 2.08336 A48 2.10035 -0.00001 0.00000 -0.00002 -0.00002 2.10033 A49 2.09947 0.00000 0.00000 0.00000 0.00000 2.09948 A50 2.10187 -0.00001 0.00000 -0.00007 -0.00007 2.10181 A51 2.09392 -0.00000 0.00000 -0.00001 -0.00001 2.09391 A52 2.08737 0.00001 0.00000 0.00007 0.00007 2.08744 A53 2.10859 0.00000 0.00000 0.00001 0.00001 2.10860 A54 2.08900 -0.00002 0.00000 -0.00009 -0.00009 2.08890 A55 2.08551 0.00001 0.00000 0.00008 0.00008 2.08559 D1 -0.22970 0.00004 0.00000 0.00721 0.00720 -0.22249 D2 1.88720 0.00005 0.00000 0.00764 0.00763 1.89483 D3 -2.36500 0.00004 0.00000 0.00759 0.00758 -2.35742 D4 0.06312 -0.00001 0.00000 -0.00166 -0.00166 0.06145 D5 0.20981 -0.00003 0.00000 -0.00612 -0.00612 0.20368 D6 1.85866 -0.00001 0.00000 0.00205 0.00205 1.86071 D7 -1.70577 -0.00000 0.00000 -0.00670 -0.00670 -1.71247 D8 -1.50292 -0.00000 0.00000 -0.00534 -0.00534 -1.50827 D9 0.14593 0.00002 0.00000 0.00283 0.00282 0.14876 D10 2.86469 0.00003 0.00000 -0.00592 -0.00592 2.85877 D11 1.90892 -0.00008 0.00000 -0.00629 -0.00629 1.90263 D12 -2.72541 -0.00005 0.00000 0.00188 0.00187 -2.72354 D13 -0.00666 -0.00005 0.00000 -0.00687 -0.00687 -0.01353 D14 -0.22277 0.00003 0.00000 0.00664 0.00664 -0.21613 D15 3.04810 -0.00001 0.00000 -0.00030 -0.00031 3.04779 D16 -2.27518 0.00004 0.00000 0.00616 0.00615 -2.26903 D17 0.99569 0.00001 0.00000 -0.00078 -0.00080 0.99489 D18 1.98857 0.00003 0.00000 0.00567 0.00567 1.99424 D19 -1.02374 -0.00001 0.00000 -0.00127 -0.00128 -1.02502 D20 -2.10676 -0.00000 0.00000 0.00412 0.00412 -2.10263 D21 -0.35493 0.00002 0.00000 0.00965 0.00964 -0.34529 D22 1.42418 -0.00001 0.00000 0.01234 0.01234 1.43652 D23 -2.60317 0.00002 0.00000 0.00732 0.00732 -2.59585 D24 0.53639 0.00000 0.00000 0.00634 0.00634 0.54273 D25 1.77831 0.00002 0.00000 0.00560 0.00560 1.78391 D26 -1.36532 0.00001 0.00000 0.00462 0.00462 -1.36069 D27 0.12318 0.00001 0.00000 -0.00127 -0.00127 0.12191 D28 -3.02044 0.00000 0.00000 -0.00225 -0.00225 -3.02269 D29 0.06195 -0.00001 0.00000 -0.00187 -0.00188 0.06007 D30 3.02476 0.00003 0.00000 0.00757 0.00758 3.03234 D31 -0.95756 0.00001 0.00000 -0.00795 -0.00796 -0.96552 D32 2.16441 0.00001 0.00000 -0.00786 -0.00787 2.15655 D33 2.38685 -0.00003 0.00000 -0.01901 -0.01902 2.36783 D34 -0.77436 -0.00003 0.00000 -0.01892 -0.01893 -0.79329 D35 3.13471 0.00000 0.00000 0.00044 0.00044 3.13515 D36 -0.01662 -0.00001 0.00000 -0.00027 -0.00027 -0.01688 D37 0.01251 0.00000 0.00000 0.00035 0.00035 0.01286 D38 -3.13882 -0.00001 0.00000 -0.00036 -0.00036 -3.13918 D39 -3.14097 0.00000 0.00000 0.00009 0.00009 -3.14088 D40 0.00602 -0.00000 0.00000 -0.00024 -0.00024 0.00578 D41 -0.01878 0.00000 0.00000 0.00017 0.00017 -0.01861 D42 3.12821 -0.00000 0.00000 -0.00016 -0.00016 3.12805 D43 -0.00162 -0.00001 0.00000 -0.00061 -0.00060 -0.00222 D44 3.13561 -0.00000 0.00000 -0.00042 -0.00042 3.13519 D45 -3.13341 0.00001 0.00000 0.00012 0.00012 -3.13329 D46 0.00382 0.00001 0.00000 0.00030 0.00031 0.00412 D47 0.60690 -0.00001 0.00000 0.00697 0.00697 0.61387 D48 -2.54441 -0.00003 0.00000 0.00626 0.00625 -2.53816 D49 -0.00314 0.00000 0.00000 0.00034 0.00034 -0.00280 D50 3.14111 0.00000 0.00000 0.00034 0.00034 3.14145 D51 -3.14035 0.00000 0.00000 0.00015 0.00015 -3.14020 D52 0.00390 0.00000 0.00000 0.00015 0.00015 0.00406 D53 -0.00319 0.00000 0.00000 0.00018 0.00018 -0.00301 D54 -3.13847 0.00000 0.00000 0.00009 0.00009 -3.13838 D55 3.13574 0.00000 0.00000 0.00018 0.00018 3.13593 D56 0.00046 0.00000 0.00000 0.00009 0.00009 0.00055 D57 0.01423 -0.00001 0.00000 -0.00044 -0.00044 0.01379 D58 -3.13283 0.00000 0.00000 -0.00010 -0.00010 -3.13294 D59 -3.13364 -0.00000 0.00000 -0.00035 -0.00035 -3.13399 D60 0.00248 0.00000 0.00000 -0.00002 -0.00002 0.00246 D61 -0.31696 0.00002 0.00000 -0.01909 -0.01907 -0.33604 D62 3.12323 -0.00001 0.00000 -0.00083 -0.00083 3.12240 D63 -0.00833 -0.00001 0.00000 -0.00068 -0.00068 -0.00902 D64 -0.01641 -0.00000 0.00000 0.00011 0.00011 -0.01630 D65 3.13521 0.00000 0.00000 0.00026 0.00026 3.13547 D66 -3.12214 0.00001 0.00000 0.00051 0.00051 -3.12162 D67 0.03379 0.00002 0.00000 0.00084 0.00084 0.03463 D68 0.01746 -0.00001 0.00000 -0.00045 -0.00045 0.01701 D69 -3.10980 0.00001 0.00000 -0.00012 -0.00012 -3.10992 D70 0.00553 0.00001 0.00000 0.00060 0.00060 0.00613 D71 -3.13506 -0.00000 0.00000 -0.00019 -0.00019 -3.13525 D72 3.13707 0.00001 0.00000 0.00045 0.00045 3.13752 D73 -0.00352 -0.00001 0.00000 -0.00034 -0.00034 -0.00386 D74 0.00470 -0.00002 0.00000 -0.00097 -0.00097 0.00372 D75 3.13994 -0.00000 0.00000 -0.00023 -0.00023 3.13971 D76 -3.13791 -0.00000 0.00000 -0.00018 -0.00018 -3.13809 D77 -0.00267 0.00001 0.00000 0.00057 0.00057 -0.00210 D78 -0.00362 0.00001 0.00000 0.00064 0.00064 -0.00298 D79 3.13029 0.00001 0.00000 0.00045 0.00045 3.13074 D80 -3.13886 -0.00000 0.00000 -0.00011 -0.00011 -3.13897 D81 -0.00495 -0.00001 0.00000 -0.00029 -0.00029 -0.00525 D82 -0.00769 0.00000 0.00000 0.00008 0.00008 -0.00761 D83 3.11960 -0.00001 0.00000 -0.00025 -0.00025 3.11935 D84 3.14156 0.00001 0.00000 0.00026 0.00026 -3.14136 D85 -0.01434 -0.00001 0.00000 -0.00006 -0.00006 -0.01440 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.031302 0.001800 NO RMS Displacement 0.007932 0.001200 NO Predicted change in Energy=-1.005989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.038593 0.076566 0.084235 2 6 0 0.006596 0.038890 2.268195 3 6 0 1.353348 -0.000967 2.554096 4 6 0 2.169856 0.455226 0.537269 5 7 0 1.160138 0.319483 -0.119197 6 6 0 3.591602 0.635175 0.376923 7 6 0 4.275471 1.582123 1.148927 8 6 0 5.645168 1.749557 0.999605 9 6 0 6.348702 0.974665 0.082550 10 6 0 5.676466 0.026767 -0.684440 11 6 0 4.308738 -0.151654 -0.536414 12 1 0 3.783609 -0.892863 -1.124857 13 1 0 6.221190 -0.580474 -1.397299 14 1 0 7.417697 1.106830 -0.032728 15 1 0 6.164025 2.489065 1.597423 16 1 0 3.725558 2.189661 1.856545 17 1 0 1.805275 0.906050 2.942399 18 6 0 2.076696 -1.253095 2.872882 19 6 0 3.169690 -1.222275 3.745428 20 6 0 3.853736 -2.385408 4.080676 21 6 0 3.461952 -3.606088 3.542736 22 6 0 2.382710 -3.650163 2.663428 23 6 0 1.700745 -2.488056 2.328496 24 1 0 0.876300 -2.536618 1.626781 25 1 0 2.075272 -4.595054 2.230432 26 1 0 3.994071 -4.513851 3.800701 27 1 0 4.693926 -2.336735 4.763558 28 1 0 3.480975 -0.275610 4.173560 29 1 0 -0.530553 0.975907 2.298569 30 1 0 -0.594695 -0.858397 2.250574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.184753 0.000000 3 C 2.836147 1.377341 0.000000 4 C 2.286017 2.801631 2.223149 0.000000 5 N 1.239899 2.666277 2.699355 1.211984 0.000000 6 C 3.684567 4.096918 3.186619 1.442031 2.501563 7 C 4.691633 4.675213 3.608251 2.465286 3.592729 8 C 5.995161 6.027371 4.888814 3.737224 4.838629 9 C 6.450127 6.773111 5.658088 4.235486 5.233657 10 C 5.766736 6.392623 5.401688 3.737976 4.560965 11 C 4.397338 5.139121 4.278818 2.468990 3.210876 12 H 4.124430 5.162053 4.498482 2.680336 3.060022 13 H 6.466184 7.241591 6.296447 4.607443 5.296954 14 H 7.528040 7.833209 6.685447 5.318770 6.307491 15 H 6.825127 6.660872 5.500736 4.605845 5.717758 16 H 4.666378 4.315779 3.303454 2.677491 3.739318 17 H 3.500999 2.107549 1.085218 2.474028 3.183337 18 C 3.744196 2.513998 1.480770 2.895191 3.502231 19 C 5.038294 3.711862 2.491979 3.755791 4.620676 20 C 6.097794 4.895181 3.777293 4.843593 5.675460 21 C 6.146298 5.181679 4.291912 5.215037 5.841079 22 C 5.138430 4.405819 3.793174 4.628184 4.999578 23 C 3.826133 3.042899 2.521347 3.477280 3.763740 24 H 3.169418 2.793034 2.741718 3.436780 3.359512 25 H 5.558652 5.074867 4.661712 5.327389 5.523667 26 H 7.151672 6.243074 5.375272 6.218478 6.837974 27 H 7.079323 5.817344 4.636485 5.659284 6.586687 28 H 5.406845 3.975001 2.687915 3.933926 4.916115 29 H 2.440105 1.080487 2.137442 3.265807 3.022403 30 H 2.424135 1.080271 2.149926 3.507672 3.175320 6 7 8 9 10 6 C 0.000000 7 C 1.400134 0.000000 8 C 2.417998 1.387949 0.000000 9 C 2.793476 2.409243 1.391549 0.000000 10 C 2.417294 2.782652 2.409356 1.392367 0.000000 11 C 1.402700 2.418153 2.785679 2.411051 1.387237 12 H 2.151072 3.396701 3.867962 3.394879 2.150022 13 H 3.397117 3.865995 3.392049 2.150505 1.083344 14 H 3.876761 3.390546 2.149574 1.083285 2.150151 15 H 3.397629 2.142505 1.083268 2.149966 3.392274 16 H 2.150267 1.082696 2.147776 3.391778 3.865328 17 H 3.137834 3.126577 4.385286 5.369002 5.377102 18 C 3.477113 3.980589 5.025841 5.567666 5.220243 19 C 3.869749 3.978594 4.743345 5.324410 5.240970 20 C 4.786484 4.951194 5.458953 5.787915 5.643339 21 C 5.294099 5.771452 6.317980 6.425691 5.997560 22 C 5.005363 5.766548 6.524487 6.616575 5.964635 23 C 4.139873 4.958523 5.939848 6.215965 5.586455 24 H 4.358358 5.361598 6.442574 6.682885 5.912215 25 H 5.752395 6.645904 7.383305 7.341483 6.544182 26 H 6.196507 6.653719 7.057091 7.035107 6.600315 27 H 5.412017 5.347720 5.636487 5.967872 6.019320 28 H 3.905921 3.637417 4.342698 5.150089 5.339643 29 H 4.560809 4.978658 6.358095 7.227371 6.951712 30 H 4.823527 5.557722 6.877663 7.501414 6.980350 11 12 13 14 15 11 C 0.000000 12 H 1.082320 0.000000 13 H 2.140674 2.472573 0.000000 14 H 3.391623 4.289303 2.478039 0.000000 15 H 3.868946 4.951225 4.288788 2.477834 0.000000 16 H 3.398250 4.288832 4.948669 4.286464 2.470407 17 H 4.414544 4.867491 6.367342 6.355390 4.828416 18 C 4.221194 4.361793 5.988630 6.522124 5.686546 19 C 4.558270 4.919866 6.014250 6.143676 5.230106 20 C 5.149195 5.415735 6.234648 6.466656 5.938390 21 C 5.411988 5.408463 6.416515 7.116421 6.945238 22 C 5.117435 4.890432 6.375455 7.432990 7.288679 23 C 4.524169 4.336889 6.160750 7.154168 6.725107 24 H 4.706282 4.327341 6.445107 7.669326 7.295094 25 H 5.691011 5.280397 6.816592 8.134794 8.203862 26 H 6.159410 6.116940 6.888447 7.616327 7.655323 27 H 5.745663 6.130813 6.585829 6.502417 5.956002 28 H 4.783766 5.342828 6.215802 5.924676 4.634508 29 H 5.720774 5.815852 7.852885 8.284127 6.899175 30 H 5.684227 5.528496 7.735665 8.560024 7.570495 16 17 18 19 20 16 H 0.000000 17 H 2.552297 0.000000 18 C 3.950221 2.177247 0.000000 19 C 3.939311 2.652593 1.398900 0.000000 20 C 5.088658 4.040491 2.428738 1.390392 0.000000 21 C 6.041806 4.844003 2.811443 2.410200 1.390299 22 C 6.046308 4.601123 2.425583 2.772130 2.402523 23 C 5.118949 3.450762 1.401009 2.401603 2.777776 24 H 5.523475 3.800764 2.154334 3.387596 3.861294 25 H 6.992538 5.553551 3.403151 3.855982 3.386572 26 H 6.984905 5.907861 3.894830 3.393690 2.151359 27 H 5.465960 4.709201 3.405704 2.145205 1.083796 28 H 3.392040 2.391662 2.149241 1.084606 2.144488 29 H 4.447815 2.423941 3.477935 4.540617 5.804855 30 H 5.301933 3.058063 2.771171 4.066644 5.046739 21 22 23 24 25 21 C 0.000000 22 C 1.392799 0.000000 23 C 2.413757 1.388434 0.000000 24 H 3.391201 2.141002 1.083731 0.000000 25 H 2.150134 1.083892 2.142271 2.457455 0.000000 26 H 1.083388 2.153097 3.395669 4.284375 2.480751 27 H 2.149284 3.387825 3.861548 4.945057 4.286499 28 H 3.389747 3.856721 3.386503 4.287491 4.940582 29 H 6.203444 5.479120 4.120513 3.842964 6.150656 30 H 5.067137 4.102359 2.816187 2.317191 4.592574 26 27 28 29 30 26 H 0.000000 27 H 2.481274 0.000000 28 H 4.285438 2.463247 0.000000 29 H 7.270905 6.659200 4.601548 0.000000 30 H 6.068114 6.039046 4.544074 1.836052 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.754681 3.239779 0.686568 2 6 0 1.898865 2.287561 -0.912578 3 6 0 1.238487 1.094088 -1.103870 4 6 0 -0.595063 1.494635 0.087788 5 7 0 -0.236369 2.494851 0.670722 6 6 0 -1.664892 0.527746 0.081115 7 6 0 -2.233202 0.111117 -1.128769 8 6 0 -3.257701 -0.825240 -1.135069 9 6 0 -3.725297 -1.358489 0.062181 10 6 0 -3.160998 -0.953497 1.268927 11 6 0 -2.132005 -0.023236 1.283526 12 1 0 -1.685122 0.288379 2.218732 13 1 0 -3.520293 -1.368579 2.202869 14 1 0 -4.525081 -2.089109 0.055332 15 1 0 -3.694770 -1.136578 -2.076084 16 1 0 -1.873626 0.532568 -2.058992 17 1 0 0.635001 0.999075 -2.000795 18 6 0 1.687358 -0.184428 -0.506716 19 6 0 1.451977 -1.387546 -1.180528 20 6 0 1.882048 -2.600807 -0.654955 21 6 0 2.552091 -2.636526 0.562706 22 6 0 2.783111 -1.447553 1.250354 23 6 0 2.352515 -0.236531 0.725225 24 1 0 2.521862 0.677203 1.282795 25 1 0 3.295615 -1.465095 2.205264 26 1 0 2.886880 -3.580529 0.975629 27 1 0 1.692965 -3.519095 -1.198656 28 1 0 0.933496 -1.370200 -2.133023 29 1 0 1.702020 3.130317 -1.559469 30 1 0 2.784429 2.351699 -0.297235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5792366 0.3974120 0.2900119 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.8693070975 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001353 -0.000512 -0.000085 Ang= -0.17 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) = -709.468006059 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0042 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 8 0.000010613 0.000028868 0.000125123 2 6 -0.000107932 0.000002164 -0.000010733 3 6 0.000090767 -0.000009154 -0.000111736 4 6 -0.000002833 -0.000052777 0.000459995 5 7 -0.000024927 -0.000013681 -0.000329985 6 6 0.000066457 0.000016204 -0.000133828 7 6 -0.000139838 -0.000075733 -0.000034274 8 6 0.000039706 -0.000004766 -0.000011597 9 6 -0.000000769 0.000014886 0.000012696 10 6 -0.000008304 0.000002506 -0.000004892 11 6 0.000006215 0.000000258 0.000014129 12 1 -0.000002167 0.000003386 0.000001402 13 1 -0.000000541 0.000001725 -0.000001046 14 1 -0.000000191 0.000001006 0.000000387 15 1 0.000000475 -0.000000719 0.000003317 16 1 0.000154813 0.000116774 0.000044889 17 1 -0.000093518 0.000016970 -0.000056185 18 6 0.000001295 -0.000035291 0.000034981 19 6 -0.000008551 -0.000005211 -0.000000534 20 6 0.000015558 0.000007000 -0.000025000 21 6 -0.000013858 0.000002141 0.000020095 22 6 0.000000363 0.000009974 -0.000014243 23 6 0.000014367 -0.000005239 -0.000012634 24 1 0.000000112 -0.000000583 -0.000001817 25 1 -0.000001354 0.000001080 -0.000000420 26 1 0.000000266 0.000001188 0.000003472 27 1 0.000000185 -0.000003067 0.000000174 28 1 -0.000001108 -0.000000655 -0.000000670 29 1 0.000000905 -0.000012294 0.000015541 30 1 0.000003793 -0.000006959 0.000013391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459995 RMS 0.000073187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158763 RMS 0.000029413 Search for a saddle point. Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00482 0.00058 0.00472 0.01389 0.01452 Eigenvalues --- 0.01690 0.01783 0.01925 0.02060 0.02121 Eigenvalues --- 0.02145 0.02157 0.02171 0.02188 0.02198 Eigenvalues --- 0.02199 0.02204 0.02217 0.02217 0.02219 Eigenvalues --- 0.02221 0.02232 0.02238 0.02822 0.03278 Eigenvalues --- 0.04440 0.04950 0.05180 0.06037 0.07654 Eigenvalues --- 0.09174 0.10485 0.12142 0.12259 0.14826 Eigenvalues --- 0.15991 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16664 Eigenvalues --- 0.21493 0.21998 0.21999 0.22000 0.22289 Eigenvalues --- 0.23342 0.23457 0.23466 0.24955 0.33403 Eigenvalues --- 0.34196 0.34358 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35970 0.37774 0.40802 Eigenvalues --- 0.42225 0.42258 0.42446 0.45423 0.46101 Eigenvalues --- 0.46132 0.46492 0.47157 0.47202 0.47432 Eigenvalues --- 0.47868 0.48838 0.84068 0.97620 Eigenvectors required to have negative eigenvalues: R6 R22 R1 D33 D34 1 0.51533 0.35055 0.27797 0.18230 0.17938 A11 D10 D7 D2 D23 1 -0.17836 0.15534 0.14736 -0.14617 -0.14337 RFO step: Lambda0=8.760294175D-07 Lambda=-1.73212440D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00470767 RMS(Int)= 0.00000982 Iteration 2 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12858 -0.00002 0.00000 0.00340 0.00341 4.13199 R2 2.34307 0.00004 0.00000 -0.00016 -0.00016 2.34291 R3 2.60280 0.00006 0.00000 -0.00049 -0.00049 2.60231 R4 2.04183 -0.00001 0.00000 -0.00002 -0.00002 2.04180 R5 2.04142 0.00000 0.00000 0.00001 0.00001 2.04143 R6 4.20114 -0.00012 0.00000 0.00460 0.00460 4.20574 R7 2.05076 0.00003 0.00000 -0.00015 -0.00015 2.05061 R8 2.79825 0.00003 0.00000 -0.00021 -0.00021 2.79804 R9 2.29032 0.00016 0.00000 -0.00007 -0.00007 2.29025 R10 2.72504 0.00004 0.00000 0.00019 0.00018 2.72523 R11 2.64587 -0.00001 0.00000 0.00004 0.00004 2.64591 R12 2.65072 -0.00001 0.00000 0.00004 0.00004 2.65076 R13 2.62284 0.00004 0.00000 0.00019 0.00019 2.62303 R14 2.04600 0.00004 0.00000 0.00016 0.00016 2.04616 R15 2.62965 -0.00002 0.00000 -0.00009 -0.00009 2.62956 R16 2.04708 0.00000 0.00000 0.00001 0.00001 2.04709 R17 2.63119 0.00000 0.00000 0.00000 0.00000 2.63120 R18 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R19 2.62150 -0.00000 0.00000 -0.00005 -0.00005 2.62145 R20 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 R21 2.04529 -0.00000 0.00000 -0.00001 -0.00001 2.04528 R22 4.82314 0.00009 0.00000 0.01929 0.01929 4.84244 R23 2.64354 -0.00001 0.00000 0.00004 0.00004 2.64358 R24 2.64752 -0.00000 0.00000 -0.00000 -0.00000 2.64752 R25 2.62746 -0.00001 0.00000 -0.00005 -0.00005 2.62741 R26 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R27 2.62729 -0.00001 0.00000 0.00000 0.00000 2.62729 R28 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R29 2.63201 0.00000 0.00000 0.00001 0.00001 2.63202 R30 2.04731 -0.00000 0.00000 0.00000 0.00000 2.04731 R31 2.62376 -0.00001 0.00000 -0.00002 -0.00002 2.62374 R32 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04826 R33 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 A1 1.71873 0.00008 0.00000 -0.00010 -0.00010 1.71863 A2 1.80105 -0.00003 0.00000 -0.00027 -0.00027 1.80078 A3 1.57366 0.00002 0.00000 -0.00007 -0.00007 1.57359 A4 1.55730 0.00002 0.00000 -0.00018 -0.00018 1.55712 A5 2.10059 0.00000 0.00000 -0.00009 -0.00009 2.10050 A6 2.12187 -0.00001 0.00000 0.00018 0.00018 2.12205 A7 2.03093 0.00000 0.00000 0.00005 0.00005 2.03098 A8 1.73642 0.00004 0.00000 -0.00008 -0.00008 1.73634 A9 2.04573 0.00000 0.00000 0.00033 0.00033 2.04606 A10 2.14934 -0.00001 0.00000 0.00079 0.00079 2.15013 A11 1.57095 -0.00002 0.00000 -0.00318 -0.00319 1.56776 A12 1.76136 -0.00001 0.00000 -0.00043 -0.00043 1.76093 A13 2.01117 0.00000 0.00000 0.00031 0.00031 2.01148 A14 1.73393 0.00007 0.00000 -0.00080 -0.00080 1.73313 A15 2.08127 0.00007 0.00000 0.00088 0.00088 2.08215 A16 2.45774 -0.00014 0.00000 -0.00014 -0.00014 2.45760 A17 2.40168 -0.00016 0.00000 0.00092 0.00092 2.40260 A18 2.09977 -0.00003 0.00000 0.00053 0.00052 2.10029 A19 2.10188 0.00002 0.00000 -0.00049 -0.00048 2.10139 A20 2.08138 0.00001 0.00000 -0.00005 -0.00005 2.08133 A21 2.09934 -0.00002 0.00000 -0.00015 -0.00015 2.09919 A22 2.08495 0.00006 0.00000 0.00117 0.00117 2.08611 A23 2.09885 -0.00004 0.00000 -0.00101 -0.00101 2.09784 A24 2.09746 0.00001 0.00000 0.00016 0.00016 2.09762 A25 2.08939 -0.00000 0.00000 -0.00013 -0.00013 2.08925 A26 2.09633 -0.00000 0.00000 -0.00003 -0.00003 2.09630 A27 2.09212 -0.00000 0.00000 -0.00005 -0.00005 2.09206 A28 2.09566 0.00000 0.00000 0.00003 0.00003 2.09569 A29 2.09540 0.00000 0.00000 0.00003 0.00003 2.09543 A30 2.09994 0.00000 0.00000 -0.00005 -0.00005 2.09988 A31 2.09590 0.00000 0.00000 0.00003 0.00003 2.09593 A32 2.08733 -0.00000 0.00000 0.00002 0.00002 2.08735 A33 2.09601 0.00000 0.00000 0.00014 0.00014 2.09615 A34 2.08301 -0.00000 0.00000 -0.00012 -0.00012 2.08288 A35 2.10416 0.00000 0.00000 -0.00002 -0.00002 2.10414 A36 1.95842 -0.00006 0.00000 -0.00641 -0.00640 1.95201 A37 2.19128 0.00003 0.00000 0.00300 0.00299 2.19427 A38 2.09131 -0.00001 0.00000 -0.00015 -0.00015 2.09116 A39 2.13015 0.00000 0.00000 0.00017 0.00017 2.13032 A40 2.06173 0.00000 0.00000 -0.00002 -0.00002 2.06171 A41 2.11339 0.00000 0.00000 0.00003 0.00003 2.11342 A42 2.08252 -0.00000 0.00000 -0.00004 -0.00004 2.08249 A43 2.08723 0.00000 0.00000 0.00001 0.00001 2.08724 A44 2.09735 -0.00000 0.00000 -0.00002 -0.00002 2.09733 A45 2.08950 0.00000 0.00000 0.00001 0.00001 2.08950 A46 2.09634 -0.00000 0.00000 0.00001 0.00001 2.09635 A47 2.08336 0.00000 0.00000 -0.00000 -0.00000 2.08336 A48 2.10033 -0.00000 0.00000 -0.00002 -0.00002 2.10031 A49 2.09948 0.00000 0.00000 0.00002 0.00002 2.09950 A50 2.10181 -0.00000 0.00000 0.00002 0.00002 2.10182 A51 2.09391 0.00000 0.00000 0.00002 0.00002 2.09392 A52 2.08744 -0.00000 0.00000 -0.00003 -0.00003 2.08741 A53 2.10860 -0.00000 0.00000 -0.00001 -0.00001 2.10859 A54 2.08890 0.00000 0.00000 0.00006 0.00006 2.08896 A55 2.08559 0.00000 0.00000 -0.00004 -0.00004 2.08554 D1 -0.22249 0.00000 0.00000 -0.00103 -0.00103 -0.22352 D2 1.89483 0.00001 0.00000 -0.00118 -0.00118 1.89365 D3 -2.35742 0.00001 0.00000 -0.00113 -0.00113 -2.35855 D4 0.06145 -0.00000 0.00000 -0.00013 -0.00013 0.06132 D5 0.20368 0.00000 0.00000 0.00094 0.00094 0.20462 D6 1.86071 -0.00000 0.00000 -0.00268 -0.00268 1.85803 D7 -1.71247 -0.00001 0.00000 0.00121 0.00121 -1.71126 D8 -1.50827 -0.00000 0.00000 0.00122 0.00122 -1.50704 D9 0.14876 -0.00001 0.00000 -0.00239 -0.00239 0.14637 D10 2.85877 -0.00001 0.00000 0.00150 0.00150 2.86026 D11 1.90263 0.00001 0.00000 0.00060 0.00060 1.90322 D12 -2.72354 0.00000 0.00000 -0.00302 -0.00302 -2.72656 D13 -0.01353 -0.00000 0.00000 0.00087 0.00087 -0.01266 D14 -0.21613 -0.00001 0.00000 -0.00127 -0.00127 -0.21740 D15 3.04779 0.00001 0.00000 -0.00086 -0.00086 3.04693 D16 -2.26903 -0.00001 0.00000 -0.00100 -0.00100 -2.27003 D17 0.99489 0.00001 0.00000 -0.00059 -0.00059 0.99430 D18 1.99424 -0.00001 0.00000 -0.00060 -0.00060 1.99364 D19 -1.02502 0.00001 0.00000 -0.00018 -0.00018 -1.02520 D20 -2.10263 -0.00003 0.00000 0.00712 0.00712 -2.09552 D21 -0.34529 -0.00000 0.00000 0.00540 0.00539 -0.33990 D22 1.43652 -0.00003 0.00000 0.00342 0.00342 1.43994 D23 -2.59585 0.00001 0.00000 -0.00305 -0.00305 -2.59890 D24 0.54273 0.00002 0.00000 -0.00255 -0.00255 0.54018 D25 1.78391 -0.00002 0.00000 -0.00297 -0.00297 1.78094 D26 -1.36069 -0.00001 0.00000 -0.00247 -0.00247 -1.36316 D27 0.12191 0.00001 0.00000 0.00077 0.00077 0.12268 D28 -3.02269 0.00002 0.00000 0.00127 0.00127 -3.02142 D29 0.06007 0.00001 0.00000 0.00065 0.00065 0.06072 D30 3.03234 0.00002 0.00000 0.00019 0.00019 3.03253 D31 -0.96552 0.00000 0.00000 -0.00667 -0.00667 -0.97219 D32 2.15655 -0.00001 0.00000 -0.00715 -0.00716 2.14939 D33 2.36783 -0.00001 0.00000 -0.00603 -0.00603 2.36180 D34 -0.79329 -0.00002 0.00000 -0.00651 -0.00651 -0.79980 D35 3.13515 -0.00002 0.00000 -0.00043 -0.00043 3.13472 D36 -0.01688 -0.00003 0.00000 -0.00042 -0.00043 -0.01731 D37 0.01286 -0.00001 0.00000 0.00005 0.00005 0.01291 D38 -3.13918 -0.00002 0.00000 0.00006 0.00005 -3.13912 D39 -3.14088 0.00001 0.00000 0.00014 0.00015 -3.14074 D40 0.00578 0.00001 0.00000 0.00034 0.00034 0.00613 D41 -0.01861 0.00000 0.00000 -0.00033 -0.00033 -0.01894 D42 3.12805 -0.00000 0.00000 -0.00013 -0.00013 3.12793 D43 -0.00222 0.00001 0.00000 0.00021 0.00021 -0.00201 D44 3.13519 0.00000 0.00000 0.00008 0.00008 3.13527 D45 -3.13329 0.00002 0.00000 0.00019 0.00020 -3.13309 D46 0.00412 0.00001 0.00000 0.00006 0.00006 0.00418 D47 0.61387 -0.00005 0.00000 0.00250 0.00248 0.61636 D48 -2.53816 -0.00005 0.00000 0.00251 0.00249 -2.53567 D49 -0.00280 -0.00000 0.00000 -0.00021 -0.00021 -0.00301 D50 3.14145 -0.00000 0.00000 -0.00020 -0.00020 3.14125 D51 -3.14020 0.00000 0.00000 -0.00007 -0.00007 -3.14027 D52 0.00406 0.00000 0.00000 -0.00006 -0.00006 0.00400 D53 -0.00301 -0.00000 0.00000 -0.00007 -0.00007 -0.00308 D54 -3.13838 -0.00000 0.00000 0.00002 0.00002 -3.13835 D55 3.13593 -0.00000 0.00000 -0.00008 -0.00008 3.13585 D56 0.00055 0.00000 0.00000 0.00001 0.00001 0.00057 D57 0.01379 0.00001 0.00000 0.00034 0.00034 0.01413 D58 -3.13294 0.00001 0.00000 0.00013 0.00014 -3.13280 D59 -3.13399 0.00000 0.00000 0.00024 0.00024 -3.13375 D60 0.00246 0.00000 0.00000 0.00004 0.00004 0.00251 D61 -0.33604 0.00005 0.00000 -0.00834 -0.00834 -0.34438 D62 3.12240 0.00000 0.00000 0.00030 0.00030 3.12270 D63 -0.00902 0.00000 0.00000 0.00018 0.00018 -0.00884 D64 -0.01630 -0.00000 0.00000 -0.00019 -0.00019 -0.01648 D65 3.13547 -0.00000 0.00000 -0.00031 -0.00031 3.13516 D66 -3.12162 -0.00000 0.00000 -0.00012 -0.00012 -3.12174 D67 0.03463 -0.00000 0.00000 -0.00040 -0.00040 0.03423 D68 0.01701 0.00001 0.00000 0.00038 0.00038 0.01738 D69 -3.10992 0.00000 0.00000 0.00009 0.00009 -3.10983 D70 0.00613 -0.00001 0.00000 -0.00029 -0.00029 0.00584 D71 -3.13525 0.00000 0.00000 0.00011 0.00011 -3.13514 D72 3.13752 -0.00000 0.00000 -0.00017 -0.00017 3.13735 D73 -0.00386 0.00000 0.00000 0.00023 0.00023 -0.00363 D74 0.00372 0.00001 0.00000 0.00058 0.00058 0.00430 D75 3.13971 0.00001 0.00000 0.00025 0.00025 3.13996 D76 -3.13809 0.00000 0.00000 0.00018 0.00018 -3.13791 D77 -0.00210 -0.00000 0.00000 -0.00015 -0.00015 -0.00225 D78 -0.00298 -0.00001 0.00000 -0.00039 -0.00039 -0.00337 D79 3.13074 -0.00001 0.00000 -0.00022 -0.00022 3.13052 D80 -3.13897 -0.00000 0.00000 -0.00006 -0.00006 -3.13903 D81 -0.00525 0.00000 0.00000 0.00010 0.00010 -0.00514 D82 -0.00761 -0.00000 0.00000 -0.00009 -0.00009 -0.00770 D83 3.11935 0.00000 0.00000 0.00019 0.00019 3.11954 D84 -3.14136 -0.00000 0.00000 -0.00026 -0.00026 3.14157 D85 -0.01440 -0.00000 0.00000 0.00003 0.00003 -0.01438 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.021435 0.001800 NO RMS Displacement 0.004713 0.001200 NO Predicted change in Energy=-4.283418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.037746 0.077721 0.083986 2 6 0 0.005654 0.038640 2.269761 3 6 0 1.351961 -0.002519 2.556321 4 6 0 2.170659 0.456759 0.538398 5 7 0 1.161046 0.320971 -0.118154 6 6 0 3.592417 0.637339 0.377990 7 6 0 4.275423 1.589026 1.144949 8 6 0 5.645236 1.756067 0.995308 9 6 0 6.349594 0.976438 0.082984 10 6 0 5.678170 0.023870 -0.678917 11 6 0 4.310513 -0.154429 -0.530341 12 1 0 3.786009 -0.899299 -1.114694 13 1 0 6.223481 -0.587133 -1.388101 14 1 0 7.418568 1.108526 -0.032572 15 1 0 6.163447 2.499177 1.589211 16 1 0 3.725855 2.201003 1.849128 17 1 0 1.805256 0.904410 2.943012 18 6 0 2.075328 -1.254946 2.873376 19 6 0 3.170159 -1.224572 3.743668 20 6 0 3.854708 -2.387882 4.077167 21 6 0 3.461387 -3.608393 3.539963 22 6 0 2.380523 -3.651985 2.662614 23 6 0 1.698190 -2.489657 2.329249 24 1 0 0.872349 -2.537934 1.629162 25 1 0 2.071979 -4.596700 2.230024 26 1 0 3.993755 -4.516343 3.796754 27 1 0 4.696261 -2.339547 4.758395 28 1 0 3.482542 -0.278053 4.171320 29 1 0 -0.530579 0.976167 2.300188 30 1 0 -0.596476 -0.858065 2.250903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186555 0.000000 3 C 2.837281 1.377081 0.000000 4 C 2.286310 2.803513 2.225582 0.000000 5 N 1.239812 2.667729 2.700724 1.211948 0.000000 6 C 3.684792 4.099037 3.189700 1.442129 2.501562 7 C 4.691813 4.679725 3.615469 2.465758 3.592038 8 C 5.995302 6.031473 4.895059 3.737600 4.838105 9 C 6.450256 6.775472 5.661456 4.235678 5.233653 10 C 5.766855 6.393149 5.402180 3.737899 4.561484 11 C 4.397573 5.139032 4.278269 2.468751 3.211704 12 H 4.124622 5.159975 4.495014 2.679732 3.061467 13 H 6.466223 7.241057 6.295391 4.607220 5.297703 14 H 7.528132 7.835604 6.688835 5.318962 6.307468 15 H 6.825243 6.666018 5.508555 4.606304 5.716965 16 H 4.667842 4.323498 3.315269 2.679372 3.739381 17 H 3.500586 2.107460 1.085139 2.473071 3.182161 18 C 3.744566 2.514212 1.480661 2.896747 3.502667 19 C 5.037846 3.712438 2.491797 3.754947 4.619405 20 C 6.097204 4.895911 3.777125 4.842612 5.674013 21 C 6.146149 5.182312 4.291801 5.215442 5.840659 22 C 5.138878 4.406252 3.793131 4.630132 5.000418 23 C 3.827024 3.043108 2.521367 3.480193 3.765360 24 H 3.171356 2.792895 2.741894 3.441448 3.363004 25 H 5.559373 5.075200 4.661694 5.329989 5.525145 26 H 7.151438 6.243759 5.375161 6.218706 6.837422 27 H 7.078425 5.818149 4.636288 5.657417 6.584590 28 H 5.406043 3.975546 2.687660 3.931807 4.914037 29 H 2.441647 1.080476 2.137145 3.266554 3.023120 30 H 2.425573 1.080277 2.149802 3.509768 3.176703 6 7 8 9 10 6 C 0.000000 7 C 1.400153 0.000000 8 C 2.417995 1.388050 0.000000 9 C 2.793571 2.409401 1.391501 0.000000 10 C 2.417388 2.782786 2.409278 1.392369 0.000000 11 C 1.402720 2.418152 2.785513 2.410991 1.387210 12 H 2.151009 3.396655 3.867790 3.394818 2.149980 13 H 3.397191 3.866127 3.391989 2.150524 1.083342 14 H 3.876856 3.390692 2.149547 1.083285 2.150169 15 H 3.397601 2.142517 1.083271 2.149908 3.392204 16 H 2.151069 1.082779 2.147324 3.391582 3.865547 17 H 3.137612 3.131047 4.389114 5.369912 5.375238 18 C 3.479835 3.989493 5.033645 5.570881 5.218681 19 C 3.869470 3.986387 4.750126 5.324834 5.235263 20 C 4.785882 4.958901 5.465909 5.787625 5.635769 21 C 5.295421 5.780304 6.326287 6.427528 5.992196 22 C 5.008642 5.775998 6.533398 6.620447 5.962568 23 C 4.144106 4.967932 5.948508 6.220537 5.586333 24 H 4.364237 5.370956 6.451408 6.688923 5.914895 25 H 5.756468 6.655506 7.392587 7.346267 6.543410 26 H 6.197536 6.662351 7.065310 7.036526 6.594119 27 H 5.410016 5.354230 5.642290 5.965629 6.009513 28 H 3.903763 3.643291 4.347637 5.148614 5.332611 29 H 4.561660 4.980746 6.360162 7.228608 6.952015 30 H 4.826061 5.562984 6.882527 7.504210 6.980891 11 12 13 14 15 11 C 0.000000 12 H 1.082314 0.000000 13 H 2.140661 2.472543 0.000000 14 H 3.391584 4.289270 2.478095 0.000000 15 H 3.868784 4.951055 4.288742 2.477785 0.000000 16 H 3.398788 4.289491 4.948888 4.286074 2.469477 17 H 4.411534 4.862276 6.364272 6.356496 4.834241 18 C 4.218113 4.354034 5.984424 6.525393 5.696950 19 C 4.551127 4.908029 6.005344 6.144291 5.240970 20 C 5.140545 5.401483 6.222776 6.466523 5.950088 21 C 5.405391 5.395406 6.406481 7.118400 6.957656 22 C 5.113973 4.880648 6.369453 7.436961 7.300651 23 C 4.522695 4.330008 6.157641 7.158760 6.736070 24 H 4.708027 4.324729 6.445472 7.675351 7.305464 25 H 5.688973 5.272173 6.811932 8.139715 8.215974 26 H 6.152265 6.103153 6.876996 7.617889 7.668006 27 H 5.735352 6.115230 6.571360 6.500271 5.967379 28 H 4.775608 5.331039 6.206081 5.923480 4.644087 29 H 5.720692 5.814785 7.852688 8.285423 6.901814 30 H 5.684097 5.525859 7.734828 8.562866 7.576640 16 17 18 19 20 16 H 0.000000 17 H 2.562506 0.000000 18 C 3.964455 2.177293 0.000000 19 C 3.953814 2.652654 1.398924 0.000000 20 C 5.102806 4.040513 2.428756 1.390366 0.000000 21 C 6.056233 4.844018 2.811444 2.410168 1.390301 22 C 6.060458 4.601119 2.425565 2.772100 2.402528 23 C 5.132664 3.450776 1.401006 2.401606 2.777795 24 H 5.536101 3.800822 2.154364 3.387623 3.861310 25 H 7.006365 5.553530 3.403121 3.855952 3.386582 26 H 6.999125 5.907872 3.894830 3.393653 2.151351 27 H 5.479244 4.709222 3.405723 2.145187 1.083798 28 H 3.405510 2.391703 2.149239 1.084605 2.144469 29 H 4.452068 2.423737 3.478097 4.541184 5.805620 30 H 5.310544 3.058374 2.771917 4.068196 5.048626 21 22 23 24 25 21 C 0.000000 22 C 1.392806 0.000000 23 C 2.413765 1.388423 0.000000 24 H 3.391189 2.140963 1.083728 0.000000 25 H 2.150150 1.083891 2.142240 2.457369 0.000000 26 H 1.083388 2.153115 3.395680 4.284359 2.480791 27 H 2.149293 3.387836 3.861568 4.945074 4.286520 28 H 3.389723 3.856690 3.386492 4.287509 4.940549 29 H 6.204114 5.479568 4.120703 3.842837 6.151022 30 H 5.068751 4.103416 2.816687 2.316456 4.593308 26 27 28 29 30 26 H 0.000000 27 H 2.481271 0.000000 28 H 4.285410 2.463235 0.000000 29 H 7.271655 6.660075 4.602102 0.000000 30 H 6.069833 6.041140 4.545636 1.836077 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.754889 3.238370 0.691102 2 6 0 1.899686 2.288874 -0.911683 3 6 0 1.240208 1.095356 -1.103924 4 6 0 -0.595441 1.494232 0.089601 5 7 0 -0.235879 2.493239 0.673995 6 6 0 -1.665875 0.527872 0.082173 7 6 0 -2.240721 0.118520 -1.127130 8 6 0 -3.265420 -0.817769 -1.133313 9 6 0 -3.726824 -1.357910 0.063194 10 6 0 -3.155982 -0.960135 1.269264 11 6 0 -2.126615 -0.030325 1.283738 12 1 0 -1.674559 0.275620 2.218322 13 1 0 -3.510381 -1.380574 2.202678 14 1 0 -4.526847 -2.088268 0.056303 15 1 0 -3.707531 -1.123511 -2.073811 16 1 0 -1.886883 0.544808 -2.057445 17 1 0 0.633894 1.001651 -1.998981 18 6 0 1.688860 -0.183782 -0.508210 19 6 0 1.450305 -1.386342 -1.181952 20 6 0 1.879694 -2.600406 -0.657747 21 6 0 2.552556 -2.637505 0.558320 22 6 0 2.786454 -1.449146 1.246072 23 6 0 2.356334 -0.237332 0.722411 24 1 0 2.528140 0.675905 1.280039 25 1 0 3.300993 -1.467755 2.199866 26 1 0 2.887034 -3.582128 0.970073 27 1 0 1.688208 -3.518207 -1.201432 28 1 0 0.929741 -1.367881 -2.133287 29 1 0 1.701328 3.132349 -1.557153 30 1 0 2.785594 2.353149 -0.296838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5793633 0.3971113 0.2898405 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.7035594202 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000827 -0.000520 0.000074 Ang= -0.11 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) = -709.468006655 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0042 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 8 0.000063056 0.000036744 -0.000101386 2 6 0.000020304 -0.000015521 0.000137062 3 6 -0.000019442 -0.000014284 -0.000068328 4 6 0.000059391 0.000017837 0.000035480 5 7 -0.000102608 -0.000025099 0.000053638 6 6 0.000014378 -0.000022503 -0.000037417 7 6 -0.000026901 -0.000022155 0.000015365 8 6 -0.000007439 0.000010273 -0.000008842 9 6 0.000000199 -0.000003886 0.000000859 10 6 0.000004467 -0.000000695 -0.000001218 11 6 -0.000003930 0.000008883 0.000001655 12 1 0.000000014 -0.000000914 0.000000251 13 1 -0.000000797 0.000000656 -0.000001094 14 1 0.000000405 -0.000000161 0.000001012 15 1 -0.000000766 0.000000043 0.000001023 16 1 0.000066659 0.000023732 -0.000016468 17 1 -0.000083920 0.000032647 0.000033461 18 6 0.000027669 -0.000000851 -0.000002549 19 6 -0.000004797 0.000004269 -0.000005491 20 6 -0.000009997 -0.000005450 0.000014650 21 6 0.000009213 0.000001450 -0.000015115 22 6 -0.000004729 -0.000000581 0.000004511 23 6 -0.000011706 -0.000011955 0.000002054 24 1 0.000005276 0.000006353 -0.000006171 25 1 0.000001827 -0.000001635 -0.000000446 26 1 -0.000001209 -0.000000827 0.000002238 27 1 0.000002526 -0.000003353 -0.000003955 28 1 -0.000001103 0.000001327 -0.000001706 29 1 -0.000006771 -0.000005064 -0.000025417 30 1 0.000010729 -0.000009278 -0.000007656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137062 RMS 0.000029973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076518 RMS 0.000012738 Search for a saddle point. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00537 0.00075 0.00476 0.01319 0.01425 Eigenvalues --- 0.01689 0.01784 0.01914 0.02034 0.02120 Eigenvalues --- 0.02144 0.02156 0.02172 0.02188 0.02198 Eigenvalues --- 0.02199 0.02203 0.02217 0.02217 0.02218 Eigenvalues --- 0.02222 0.02232 0.02238 0.02811 0.03254 Eigenvalues --- 0.04443 0.04939 0.05168 0.06035 0.07618 Eigenvalues --- 0.09134 0.10483 0.12140 0.12258 0.14821 Eigenvalues --- 0.15991 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16652 Eigenvalues --- 0.21487 0.21998 0.21999 0.22000 0.22267 Eigenvalues --- 0.23328 0.23457 0.23465 0.24954 0.33384 Eigenvalues --- 0.34188 0.34354 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35970 0.37771 0.40797 Eigenvalues --- 0.42224 0.42257 0.42446 0.45416 0.46101 Eigenvalues --- 0.46132 0.46492 0.47156 0.47199 0.47432 Eigenvalues --- 0.47868 0.48837 0.84057 0.97607 Eigenvectors required to have negative eigenvalues: R6 R22 R1 A11 D20 1 0.50924 0.42191 0.28790 -0.17600 0.15664 D10 D12 D33 D23 D7 1 0.15197 -0.14355 0.14018 -0.14007 0.13884 RFO step: Lambda0=1.543168579D-07 Lambda=-7.73511692D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341294 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13199 0.00006 0.00000 -0.00037 -0.00037 4.13162 R2 2.34291 -0.00008 0.00000 -0.00002 -0.00002 2.34289 R3 2.60231 -0.00003 0.00000 0.00022 0.00022 2.60253 R4 2.04180 -0.00000 0.00000 -0.00002 -0.00002 2.04178 R5 2.04143 0.00000 0.00000 0.00001 0.00001 2.04144 R6 4.20574 -0.00001 0.00000 -0.00414 -0.00414 4.20160 R7 2.05061 0.00003 0.00000 0.00009 0.00009 2.05070 R8 2.79804 0.00001 0.00000 0.00024 0.00024 2.79829 R9 2.29025 0.00002 0.00000 0.00015 0.00015 2.29040 R10 2.72523 -0.00001 0.00000 0.00015 0.00015 2.72538 R11 2.64591 -0.00001 0.00000 -0.00007 -0.00007 2.64584 R12 2.65076 -0.00001 0.00000 -0.00008 -0.00008 2.65068 R13 2.62303 -0.00000 0.00000 -0.00000 -0.00000 2.62303 R14 2.04616 -0.00000 0.00000 -0.00004 -0.00004 2.04612 R15 2.62956 0.00000 0.00000 0.00002 0.00002 2.62958 R16 2.04709 -0.00000 0.00000 0.00000 0.00000 2.04709 R17 2.63120 -0.00000 0.00000 -0.00001 -0.00001 2.63118 R18 2.04711 0.00000 0.00000 0.00000 0.00000 2.04712 R19 2.62145 0.00000 0.00000 0.00003 0.00003 2.62148 R20 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 R21 2.04528 0.00000 0.00000 0.00000 0.00000 2.04528 R22 4.84244 0.00006 0.00000 0.00866 0.00866 4.85109 R23 2.64358 -0.00001 0.00000 -0.00006 -0.00006 2.64352 R24 2.64752 0.00001 0.00000 -0.00000 -0.00000 2.64751 R25 2.62741 0.00001 0.00000 0.00003 0.00003 2.62744 R26 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R27 2.62729 0.00000 0.00000 -0.00000 -0.00000 2.62729 R28 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R29 2.63202 -0.00000 0.00000 -0.00001 -0.00001 2.63201 R30 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R31 2.62374 0.00000 0.00000 0.00001 0.00001 2.62375 R32 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R33 2.04795 -0.00000 0.00000 0.00001 0.00001 2.04796 A1 1.71863 -0.00002 0.00000 -0.00011 -0.00011 1.71853 A2 1.80078 -0.00001 0.00000 -0.00033 -0.00033 1.80045 A3 1.57359 -0.00001 0.00000 -0.00052 -0.00052 1.57307 A4 1.55712 0.00001 0.00000 0.00037 0.00037 1.55749 A5 2.10050 0.00001 0.00000 0.00028 0.00028 2.10078 A6 2.12205 -0.00001 0.00000 -0.00018 -0.00018 2.12186 A7 2.03098 -0.00000 0.00000 0.00003 0.00003 2.03101 A8 1.73634 0.00002 0.00000 0.00090 0.00090 1.73724 A9 2.04606 -0.00000 0.00000 -0.00023 -0.00023 2.04583 A10 2.15013 -0.00001 0.00000 -0.00042 -0.00043 2.14970 A11 1.56776 0.00000 0.00000 0.00147 0.00147 1.56924 A12 1.76093 -0.00001 0.00000 -0.00029 -0.00028 1.76065 A13 2.01148 0.00001 0.00000 -0.00017 -0.00018 2.01130 A14 1.73313 -0.00003 0.00000 0.00082 0.00082 1.73395 A15 2.08215 0.00004 0.00000 -0.00008 -0.00008 2.08207 A16 2.45760 -0.00001 0.00000 -0.00049 -0.00049 2.45711 A17 2.40260 0.00005 0.00000 -0.00048 -0.00048 2.40211 A18 2.10029 -0.00002 0.00000 -0.00012 -0.00012 2.10017 A19 2.10139 0.00001 0.00000 0.00007 0.00007 2.10146 A20 2.08133 0.00001 0.00000 0.00005 0.00005 2.08138 A21 2.09919 -0.00001 0.00000 -0.00002 -0.00002 2.09917 A22 2.08611 0.00001 0.00000 -0.00003 -0.00003 2.08608 A23 2.09784 -0.00001 0.00000 0.00005 0.00005 2.09789 A24 2.09762 0.00000 0.00000 -0.00002 -0.00002 2.09760 A25 2.08925 -0.00000 0.00000 0.00001 0.00001 2.08926 A26 2.09630 -0.00000 0.00000 0.00001 0.00001 2.09632 A27 2.09206 0.00000 0.00000 0.00002 0.00002 2.09209 A28 2.09569 -0.00000 0.00000 -0.00002 -0.00002 2.09567 A29 2.09543 -0.00000 0.00000 -0.00001 -0.00001 2.09542 A30 2.09988 -0.00000 0.00000 -0.00004 -0.00004 2.09984 A31 2.09593 0.00000 0.00000 0.00002 0.00002 2.09595 A32 2.08735 0.00000 0.00000 0.00003 0.00003 2.08738 A33 2.09615 -0.00000 0.00000 0.00000 0.00000 2.09615 A34 2.08288 0.00000 0.00000 0.00000 0.00000 2.08289 A35 2.10414 0.00000 0.00000 -0.00001 -0.00001 2.10413 A36 1.95201 0.00001 0.00000 -0.00290 -0.00290 1.94912 A37 2.19427 -0.00003 0.00000 -0.00192 -0.00193 2.19234 A38 2.09116 0.00001 0.00000 0.00003 0.00003 2.09119 A39 2.13032 -0.00001 0.00000 -0.00008 -0.00008 2.13024 A40 2.06171 0.00000 0.00000 0.00005 0.00005 2.06175 A41 2.11342 -0.00000 0.00000 -0.00004 -0.00004 2.11338 A42 2.08249 -0.00000 0.00000 -0.00001 -0.00001 2.08248 A43 2.08724 0.00000 0.00000 0.00005 0.00005 2.08729 A44 2.09733 0.00000 0.00000 0.00001 0.00001 2.09735 A45 2.08950 0.00000 0.00000 0.00002 0.00002 2.08953 A46 2.09635 -0.00000 0.00000 -0.00004 -0.00004 2.09631 A47 2.08336 0.00000 0.00000 0.00001 0.00001 2.08337 A48 2.10031 -0.00000 0.00000 -0.00002 -0.00002 2.10029 A49 2.09950 0.00000 0.00000 0.00001 0.00001 2.09950 A50 2.10182 -0.00000 0.00000 -0.00002 -0.00002 2.10180 A51 2.09392 -0.00000 0.00000 -0.00001 -0.00001 2.09392 A52 2.08741 0.00000 0.00000 0.00003 0.00003 2.08744 A53 2.10859 -0.00000 0.00000 -0.00001 -0.00001 2.10859 A54 2.08896 -0.00001 0.00000 -0.00004 -0.00004 2.08892 A55 2.08554 0.00001 0.00000 0.00004 0.00004 2.08558 D1 -0.22352 0.00001 0.00000 0.00287 0.00287 -0.22066 D2 1.89365 0.00002 0.00000 0.00296 0.00296 1.89661 D3 -2.35855 0.00002 0.00000 0.00300 0.00300 -2.35555 D4 0.06132 -0.00000 0.00000 -0.00088 -0.00088 0.06044 D5 0.20462 -0.00001 0.00000 -0.00241 -0.00241 0.20222 D6 1.85803 0.00000 0.00000 -0.00029 -0.00029 1.85774 D7 -1.71126 -0.00000 0.00000 -0.00255 -0.00255 -1.71381 D8 -1.50704 0.00001 0.00000 -0.00166 -0.00166 -1.50870 D9 0.14637 0.00002 0.00000 0.00045 0.00045 0.14682 D10 2.86026 0.00001 0.00000 -0.00181 -0.00181 2.85846 D11 1.90322 -0.00001 0.00000 -0.00223 -0.00223 1.90099 D12 -2.72656 -0.00000 0.00000 -0.00011 -0.00011 -2.72667 D13 -0.01266 -0.00000 0.00000 -0.00237 -0.00237 -0.01503 D14 -0.21740 0.00001 0.00000 0.00249 0.00249 -0.21492 D15 3.04693 0.00002 0.00000 0.00104 0.00104 3.04797 D16 -2.27003 0.00001 0.00000 0.00237 0.00236 -2.26767 D17 0.99430 0.00002 0.00000 0.00092 0.00091 0.99522 D18 1.99364 0.00000 0.00000 0.00226 0.00226 1.99590 D19 -1.02520 0.00001 0.00000 0.00081 0.00081 -1.02440 D20 -2.09552 -0.00002 0.00000 0.00143 0.00143 -2.09409 D21 -0.33990 0.00000 0.00000 0.00319 0.00319 -0.33671 D22 1.43994 -0.00001 0.00000 0.00357 0.00357 1.44351 D23 -2.59890 0.00001 0.00000 0.00224 0.00224 -2.59667 D24 0.54018 0.00001 0.00000 0.00202 0.00202 0.54220 D25 1.78094 0.00000 0.00000 0.00149 0.00149 1.78243 D26 -1.36316 -0.00000 0.00000 0.00127 0.00127 -1.36189 D27 0.12268 0.00000 0.00000 0.00001 0.00001 0.12269 D28 -3.02142 -0.00000 0.00000 -0.00021 -0.00021 -3.02163 D29 0.06072 -0.00001 0.00000 -0.00053 -0.00053 0.06020 D30 3.03253 -0.00001 0.00000 0.00158 0.00158 3.03411 D31 -0.97219 -0.00000 0.00000 -0.00441 -0.00441 -0.97660 D32 2.14939 -0.00000 0.00000 -0.00443 -0.00444 2.14496 D33 2.36180 0.00000 0.00000 -0.00684 -0.00684 2.35496 D34 -0.79980 0.00000 0.00000 -0.00686 -0.00687 -0.80667 D35 3.13472 -0.00000 0.00000 0.00018 0.00018 3.13490 D36 -0.01731 -0.00001 0.00000 -0.00029 -0.00030 -0.01761 D37 0.01291 0.00000 0.00000 0.00021 0.00021 0.01311 D38 -3.13912 -0.00001 0.00000 -0.00027 -0.00027 -3.13940 D39 -3.14074 0.00000 0.00000 -0.00002 -0.00002 -3.14075 D40 0.00613 0.00000 0.00000 -0.00004 -0.00004 0.00608 D41 -0.01894 0.00000 0.00000 -0.00004 -0.00004 -0.01898 D42 3.12793 -0.00000 0.00000 -0.00007 -0.00007 3.12786 D43 -0.00201 -0.00000 0.00000 -0.00029 -0.00029 -0.00229 D44 3.13527 -0.00000 0.00000 -0.00021 -0.00021 3.13506 D45 -3.13309 0.00001 0.00000 0.00019 0.00020 -3.13290 D46 0.00418 0.00001 0.00000 0.00027 0.00027 0.00445 D47 0.61636 -0.00001 0.00000 0.00232 0.00232 0.61867 D48 -2.53567 -0.00002 0.00000 0.00184 0.00184 -2.53383 D49 -0.00301 0.00000 0.00000 0.00020 0.00020 -0.00281 D50 3.14125 0.00000 0.00000 0.00011 0.00011 3.14136 D51 -3.14027 0.00000 0.00000 0.00012 0.00012 -3.14014 D52 0.00400 0.00000 0.00000 0.00004 0.00004 0.00403 D53 -0.00308 -0.00000 0.00000 -0.00004 -0.00004 -0.00311 D54 -3.13835 -0.00000 0.00000 -0.00008 -0.00008 -3.13843 D55 3.13585 0.00000 0.00000 0.00005 0.00005 3.13590 D56 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 D57 0.01413 -0.00000 0.00000 -0.00004 -0.00004 0.01408 D58 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13282 D59 -3.13375 -0.00000 0.00000 -0.00000 -0.00000 -3.13375 D60 0.00251 0.00000 0.00000 0.00003 0.00003 0.00253 D61 -0.34438 0.00002 0.00000 -0.00642 -0.00641 -0.35079 D62 3.12270 -0.00000 0.00000 -0.00022 -0.00022 3.12248 D63 -0.00884 -0.00000 0.00000 -0.00020 -0.00020 -0.00904 D64 -0.01648 -0.00000 0.00000 -0.00001 -0.00001 -0.01649 D65 3.13516 0.00000 0.00000 0.00001 0.00001 3.13517 D66 -3.12174 0.00000 0.00000 0.00015 0.00015 -3.12159 D67 0.03423 0.00001 0.00000 0.00029 0.00029 0.03452 D68 0.01738 -0.00000 0.00000 -0.00006 -0.00006 0.01732 D69 -3.10983 0.00000 0.00000 0.00007 0.00007 -3.10976 D70 0.00584 0.00000 0.00000 0.00014 0.00014 0.00598 D71 -3.13514 -0.00000 0.00000 -0.00009 -0.00009 -3.13523 D72 3.13735 0.00000 0.00000 0.00012 0.00012 3.13747 D73 -0.00363 -0.00000 0.00000 -0.00010 -0.00010 -0.00373 D74 0.00430 -0.00000 0.00000 -0.00020 -0.00020 0.00410 D75 3.13996 -0.00000 0.00000 -0.00001 -0.00001 3.13995 D76 -3.13791 0.00000 0.00000 0.00003 0.00003 -3.13788 D77 -0.00225 0.00000 0.00000 0.00022 0.00022 -0.00203 D78 -0.00337 0.00000 0.00000 0.00013 0.00013 -0.00324 D79 3.13052 0.00000 0.00000 0.00006 0.00006 3.13058 D80 -3.13903 -0.00000 0.00000 -0.00006 -0.00006 -3.13909 D81 -0.00514 -0.00000 0.00000 -0.00013 -0.00013 -0.00527 D82 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D83 3.11954 -0.00000 0.00000 -0.00014 -0.00014 3.11941 D84 3.14157 0.00000 0.00000 0.00007 0.00007 -3.14155 D85 -0.01438 -0.00000 0.00000 -0.00007 -0.00007 -0.01445 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.013818 0.001800 NO RMS Displacement 0.003415 0.001200 NO Predicted change in Energy=-3.096539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.039160 0.082876 0.085307 2 6 0 0.005599 0.038379 2.270756 3 6 0 1.352328 -0.002123 2.555980 4 6 0 2.169811 0.457316 0.540019 5 7 0 1.159959 0.324400 -0.116899 6 6 0 3.591717 0.637108 0.379328 7 6 0 4.274467 1.591622 1.142926 8 6 0 5.644309 1.758163 0.992992 9 6 0 6.348950 0.974954 0.083944 10 6 0 5.677768 0.019491 -0.674526 11 6 0 4.310032 -0.158144 -0.525716 12 1 0 3.785674 -0.905218 -1.107381 13 1 0 6.223288 -0.594238 -1.381189 14 1 0 7.417965 1.106585 -0.031775 15 1 0 6.162326 2.503610 1.584130 16 1 0 3.724605 2.206437 1.844366 17 1 0 1.804917 0.904532 2.944267 18 6 0 2.076161 -1.254632 2.872245 19 6 0 3.170141 -1.224730 3.743574 20 6 0 3.854814 -2.388160 4.076471 21 6 0 3.462558 -3.608224 3.537478 22 6 0 2.382487 -3.651319 2.659135 23 6 0 1.699982 -2.488893 2.326440 24 1 0 0.874845 -2.536667 1.625482 25 1 0 2.074757 -4.595689 2.225211 26 1 0 3.995046 -4.516234 3.793809 27 1 0 4.695769 -2.340259 4.758467 28 1 0 3.481731 -0.278532 4.172515 29 1 0 -0.531665 0.975231 2.303289 30 1 0 -0.595510 -0.858985 2.250412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186360 0.000000 3 C 2.836845 1.377197 0.000000 4 C 2.286159 2.802637 2.223390 0.000000 5 N 1.239802 2.667443 2.699612 1.212026 0.000000 6 C 3.684683 4.098319 3.187678 1.442207 2.501494 7 C 4.690656 4.680577 3.616026 2.465710 3.590706 8 C 5.994356 6.032031 4.895165 3.737583 4.837037 9 C 6.450098 6.774764 5.659671 4.235700 5.233468 10 C 5.767549 6.391286 5.398710 3.737990 4.562292 11 C 4.398512 5.136830 4.274249 2.468831 3.212933 12 H 4.126523 5.156661 4.489652 2.679821 3.063886 13 H 6.467407 7.238548 6.291117 4.607329 5.299021 14 H 7.527975 7.834915 6.687127 5.318987 6.307274 15 H 6.823844 6.667391 5.509925 4.606263 5.715429 16 H 4.665804 4.325886 3.318408 2.679203 3.737115 17 H 3.499912 2.107459 1.085185 2.472561 3.181707 18 C 3.745735 2.514139 1.480789 2.894618 3.502534 19 C 5.039084 3.712003 2.491905 3.754026 4.619945 20 C 6.099053 4.895422 3.777235 4.841742 5.674908 21 C 6.148473 5.181975 4.291896 5.213883 5.841401 22 C 5.141320 4.406167 3.793217 4.627825 5.000728 23 C 3.829006 3.043212 2.521424 3.477382 3.765122 24 H 3.173255 2.793355 2.741848 3.437892 3.361977 25 H 5.562086 5.075241 4.661776 5.327454 5.525361 26 H 7.153993 6.243387 5.375256 6.217301 6.838354 27 H 7.080222 5.817587 4.636423 5.657048 6.585708 28 H 5.406714 3.974999 2.687740 3.931620 4.914593 29 H 2.440963 1.080464 2.137406 3.267312 3.023653 30 H 2.425759 1.080282 2.149804 3.507862 3.175883 6 7 8 9 10 6 C 0.000000 7 C 1.400117 0.000000 8 C 2.417951 1.388050 0.000000 9 C 2.793516 2.409399 1.391511 0.000000 10 C 2.417368 2.782800 2.409297 1.392362 0.000000 11 C 1.402678 2.418121 2.785499 2.410972 1.387228 12 H 2.150975 3.396618 3.867776 3.394804 2.149993 13 H 3.397176 3.866140 3.392011 2.150528 1.083342 14 H 3.876802 3.390688 2.149548 1.083287 2.150160 15 H 3.397560 2.142520 1.083271 2.149925 3.392222 16 H 2.150997 1.082758 2.147336 3.391581 3.865539 17 H 3.137368 3.132986 4.390569 5.369790 5.373819 18 C 3.477100 3.990521 5.033906 5.567980 5.212920 19 C 3.868116 3.989329 4.752354 5.323188 5.230286 20 C 4.784384 4.961901 5.468284 5.785458 5.629557 21 C 5.292772 5.781995 6.327129 6.423681 5.984016 22 C 5.005033 5.776409 6.532841 6.615651 5.953739 23 C 4.140264 4.967824 5.947545 6.216103 5.578581 24 H 4.359717 5.369643 6.449295 6.683835 5.906949 25 H 5.752444 6.655290 7.391313 7.340696 6.533762 26 H 6.195021 6.664170 7.066308 7.032575 6.585619 27 H 5.409297 5.358107 5.645848 5.964462 6.004178 28 H 3.903686 3.647509 4.351350 5.148649 5.329653 29 H 4.562699 4.982498 6.361801 7.229686 6.952544 30 H 4.824118 5.563153 6.882290 7.502162 6.977176 11 12 13 14 15 11 C 0.000000 12 H 1.082315 0.000000 13 H 2.140692 2.472578 0.000000 14 H 3.391573 4.289268 2.478098 0.000000 15 H 3.868770 4.951042 4.288764 2.477793 0.000000 16 H 3.398714 4.289398 4.948879 4.286081 2.469518 17 H 4.409723 4.859470 6.362223 6.356411 4.836738 18 C 4.211722 4.345336 5.977163 6.522542 5.699155 19 C 4.545745 4.900280 5.998536 6.142663 5.245654 20 C 5.134230 5.392237 6.214007 6.464284 5.955316 21 C 5.397296 5.383805 6.395235 7.114368 6.961238 22 C 5.104995 4.867920 6.357807 7.432004 7.302463 23 C 4.514370 4.318479 6.147888 7.154297 6.737108 24 H 4.699524 4.313130 6.435755 7.670216 7.305036 25 H 5.679424 5.258610 6.799121 8.133867 8.217010 26 H 6.144140 6.091382 6.864964 7.613643 7.671897 27 H 5.730009 6.107028 6.563328 6.499039 5.974133 28 H 4.772206 5.325639 6.201567 5.923559 4.650338 29 H 5.720999 5.814480 7.852898 8.286519 6.903814 30 H 5.680000 5.520116 7.730111 8.560819 7.577554 16 17 18 19 20 16 H 0.000000 17 H 2.567088 0.000000 18 C 3.968992 2.177326 0.000000 19 C 3.960723 2.652638 1.398893 0.000000 20 C 5.109752 4.040518 2.428714 1.390383 0.000000 21 C 6.061813 4.844031 2.811410 2.410192 1.390301 22 C 6.064522 4.601159 2.425563 2.772137 2.402532 23 C 5.135914 3.450805 1.401004 2.401613 2.777780 24 H 5.537696 3.800800 2.154343 3.387607 3.861298 25 H 7.009704 5.553583 3.403133 3.855989 3.386584 26 H 7.004839 5.907884 3.894797 3.393669 2.151340 27 H 5.487038 4.709248 3.405696 2.145216 1.083797 28 H 3.413845 2.391640 2.149210 1.084606 2.144515 29 H 4.454471 2.423936 3.478039 4.540663 5.804978 30 H 5.312727 3.058345 2.771468 4.067361 5.047598 21 22 23 24 25 21 C 0.000000 22 C 1.392802 0.000000 23 C 2.413750 1.388428 0.000000 24 H 3.391198 2.140998 1.083732 0.000000 25 H 2.150144 1.083892 2.142263 2.457445 0.000000 26 H 1.083389 2.153116 3.395674 4.284388 2.480790 27 H 2.149269 3.387823 3.861552 4.945061 4.286496 28 H 3.389762 3.856728 3.386491 4.287471 4.940588 29 H 6.203636 5.479404 4.120793 3.843321 6.150990 30 H 5.067816 4.102760 2.816320 2.316699 4.592811 26 27 28 29 30 26 H 0.000000 27 H 2.481219 0.000000 28 H 4.285444 2.463320 0.000000 29 H 7.271104 6.659312 4.601443 0.000000 30 H 6.068833 6.040044 4.544810 1.836089 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.754791 3.239839 0.691705 2 6 0 1.900794 2.289048 -0.909184 3 6 0 1.239544 1.096543 -1.102449 4 6 0 -0.593808 1.494323 0.090890 5 7 0 -0.235432 2.493991 0.675047 6 6 0 -1.664306 0.527920 0.083139 7 6 0 -2.243026 0.123506 -1.125935 8 6 0 -3.267881 -0.812609 -1.132597 9 6 0 -3.725314 -1.357704 0.063200 10 6 0 -3.150517 -0.964909 1.269016 11 6 0 -2.121089 -0.035148 1.283893 12 1 0 -1.665951 0.266973 2.218226 13 1 0 -3.501870 -1.389161 2.201856 14 1 0 -4.525397 -2.087996 0.055932 15 1 0 -3.713164 -1.114390 -2.072878 16 1 0 -1.892359 0.553809 -2.055578 17 1 0 0.634266 1.004179 -1.998404 18 6 0 1.687413 -0.183729 -0.508267 19 6 0 1.449576 -1.385148 -1.184232 20 6 0 1.878506 -2.600056 -0.661564 21 6 0 2.549999 -2.639134 0.555197 22 6 0 2.783224 -1.451897 1.245103 23 6 0 2.353642 -0.239240 0.722940 24 1 0 2.524757 0.673118 1.282224 25 1 0 3.296746 -1.472070 2.199414 26 1 0 2.884093 -3.584427 0.965727 27 1 0 1.687555 -3.517002 -1.206875 28 1 0 0.929980 -1.365113 -2.136066 29 1 0 1.704552 3.133215 -1.554377 30 1 0 2.785945 2.351611 -0.293065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5791090 0.3975430 0.2899879 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.8273516724 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000597 -0.000182 0.000125 Ang= -0.07 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) = -709.468007026 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0042 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 8 0.000010221 -0.000009198 0.000047961 2 6 -0.000043901 -0.000008733 -0.000015626 3 6 0.000077083 -0.000012365 -0.000056436 4 6 -0.000001963 0.000039910 0.000135241 5 7 -0.000020018 -0.000000805 -0.000110548 6 6 0.000010452 -0.000039716 -0.000042050 7 6 -0.000008471 -0.000003112 -0.000004132 8 6 -0.000000235 -0.000000399 0.000004896 9 6 -0.000002588 0.000000408 -0.000003885 10 6 0.000004133 0.000002060 0.000001867 11 6 -0.000006026 0.000003421 0.000001237 12 1 0.000000347 0.000000794 -0.000000487 13 1 -0.000000159 0.000000689 0.000000292 14 1 0.000000224 0.000000507 0.000000664 15 1 0.000001276 -0.000000609 0.000000846 16 1 0.000060700 0.000028456 0.000006953 17 1 -0.000083332 0.000015324 0.000020556 18 6 0.000000768 -0.000010421 0.000005648 19 6 -0.000003781 0.000000883 -0.000004969 20 6 0.000003694 -0.000004139 -0.000005977 21 6 0.000000110 0.000001213 0.000006242 22 6 -0.000002164 0.000002356 -0.000004625 23 6 0.000003914 -0.000000922 -0.000001385 24 1 -0.000000453 -0.000000838 -0.000000255 25 1 -0.000000098 -0.000000342 -0.000000374 26 1 -0.000000229 -0.000000366 -0.000001202 27 1 -0.000000601 -0.000000175 0.000000409 28 1 0.000000195 -0.000001393 0.000000651 29 1 0.000002355 -0.000001480 -0.000006002 30 1 -0.000001452 -0.000001007 0.000024492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135241 RMS 0.000026529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059464 RMS 0.000010435 Search for a saddle point. Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00581 0.00082 0.00475 0.01111 0.01422 Eigenvalues --- 0.01689 0.01784 0.01904 0.02020 0.02119 Eigenvalues --- 0.02144 0.02155 0.02171 0.02188 0.02198 Eigenvalues --- 0.02199 0.02203 0.02217 0.02217 0.02218 Eigenvalues --- 0.02222 0.02231 0.02238 0.02798 0.03208 Eigenvalues --- 0.04456 0.04914 0.05166 0.06032 0.07564 Eigenvalues --- 0.09099 0.10481 0.12136 0.12258 0.14818 Eigenvalues --- 0.15991 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16644 Eigenvalues --- 0.21475 0.21998 0.21999 0.22000 0.22228 Eigenvalues --- 0.23321 0.23456 0.23465 0.24954 0.33364 Eigenvalues --- 0.34177 0.34348 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35970 0.37768 0.40792 Eigenvalues --- 0.42223 0.42257 0.42446 0.45410 0.46100 Eigenvalues --- 0.46131 0.46492 0.47156 0.47197 0.47432 Eigenvalues --- 0.47868 0.48835 0.84035 0.97577 Eigenvectors required to have negative eigenvalues: R6 R22 R1 A11 D33 1 0.52362 0.34680 0.29022 -0.17697 0.17449 D34 D10 D7 D23 D2 1 0.17254 0.15625 0.14633 -0.14311 -0.14277 RFO step: Lambda0=6.239216388D-08 Lambda=-4.05254608D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205067 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13162 -0.00001 0.00000 0.00095 0.00095 4.13257 R2 2.34289 0.00001 0.00000 -0.00009 -0.00009 2.34279 R3 2.60253 0.00003 0.00000 -0.00009 -0.00009 2.60244 R4 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R5 2.04144 0.00000 0.00000 0.00001 0.00001 2.04145 R6 4.20160 -0.00003 0.00000 0.00058 0.00058 4.20218 R7 2.05070 0.00002 0.00000 -0.00003 -0.00003 2.05067 R8 2.79829 0.00001 0.00000 0.00000 0.00000 2.79829 R9 2.29040 0.00006 0.00000 0.00004 0.00004 2.29044 R10 2.72538 0.00001 0.00000 0.00009 0.00009 2.72547 R11 2.64584 0.00001 0.00000 0.00003 0.00003 2.64587 R12 2.65068 -0.00001 0.00000 -0.00001 -0.00001 2.65067 R13 2.62303 -0.00000 0.00000 0.00003 0.00003 2.62307 R14 2.04612 0.00001 0.00000 0.00004 0.00004 2.04616 R15 2.62958 0.00000 0.00000 -0.00001 -0.00001 2.62957 R16 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R17 2.63118 -0.00000 0.00000 -0.00001 -0.00001 2.63118 R18 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R19 2.62148 0.00000 0.00000 0.00000 0.00000 2.62148 R20 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 R21 2.04528 -0.00000 0.00000 -0.00000 -0.00000 2.04528 R22 4.85109 0.00005 0.00000 0.00990 0.00990 4.86099 R23 2.64352 -0.00000 0.00000 -0.00001 -0.00001 2.64352 R24 2.64751 0.00000 0.00000 0.00000 0.00000 2.64752 R25 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R26 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R27 2.62729 -0.00000 0.00000 -0.00000 -0.00000 2.62728 R28 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R29 2.63201 0.00000 0.00000 0.00001 0.00001 2.63202 R30 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R31 2.62375 -0.00000 0.00000 -0.00000 -0.00000 2.62374 R32 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R33 2.04796 0.00000 0.00000 -0.00000 -0.00000 2.04796 A1 1.71853 0.00003 0.00000 0.00001 0.00001 1.71853 A2 1.80045 -0.00001 0.00000 -0.00018 -0.00018 1.80026 A3 1.57307 0.00000 0.00000 -0.00034 -0.00034 1.57273 A4 1.55749 0.00001 0.00000 0.00029 0.00029 1.55778 A5 2.10078 0.00000 0.00000 0.00005 0.00005 2.10082 A6 2.12186 -0.00000 0.00000 -0.00002 -0.00002 2.12185 A7 2.03101 0.00000 0.00000 0.00003 0.00003 2.03105 A8 1.73724 0.00001 0.00000 0.00024 0.00024 1.73748 A9 2.04583 -0.00000 0.00000 -0.00001 -0.00001 2.04582 A10 2.14970 -0.00001 0.00000 0.00011 0.00011 2.14982 A11 1.56924 0.00000 0.00000 -0.00055 -0.00055 1.56869 A12 1.76065 -0.00000 0.00000 -0.00019 -0.00019 1.76046 A13 2.01130 0.00001 0.00000 0.00008 0.00008 2.01139 A14 1.73395 0.00002 0.00000 -0.00012 -0.00012 1.73383 A15 2.08207 0.00001 0.00000 0.00032 0.00032 2.08239 A16 2.45711 -0.00004 0.00000 -0.00032 -0.00032 2.45679 A17 2.40211 -0.00005 0.00000 0.00020 0.00020 2.40231 A18 2.10017 -0.00000 0.00000 0.00016 0.00016 2.10033 A19 2.10146 0.00000 0.00000 -0.00015 -0.00015 2.10131 A20 2.08138 0.00000 0.00000 -0.00001 -0.00001 2.08137 A21 2.09917 -0.00000 0.00000 -0.00003 -0.00003 2.09913 A22 2.08608 0.00001 0.00000 0.00029 0.00029 2.08637 A23 2.09789 -0.00000 0.00000 -0.00025 -0.00025 2.09764 A24 2.09760 -0.00000 0.00000 0.00003 0.00003 2.09764 A25 2.08926 0.00000 0.00000 -0.00002 -0.00002 2.08924 A26 2.09632 -0.00000 0.00000 -0.00001 -0.00001 2.09631 A27 2.09209 0.00000 0.00000 -0.00000 -0.00000 2.09209 A28 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A29 2.09542 -0.00000 0.00000 0.00000 0.00000 2.09543 A30 2.09984 0.00000 0.00000 -0.00002 -0.00002 2.09982 A31 2.09595 -0.00000 0.00000 0.00001 0.00001 2.09596 A32 2.08738 -0.00000 0.00000 0.00001 0.00001 2.08738 A33 2.09615 -0.00000 0.00000 0.00004 0.00004 2.09619 A34 2.08289 0.00000 0.00000 -0.00002 -0.00002 2.08286 A35 2.10413 0.00000 0.00000 -0.00002 -0.00002 2.10412 A36 1.94912 -0.00001 0.00000 -0.00257 -0.00257 1.94654 A37 2.19234 -0.00001 0.00000 -0.00021 -0.00021 2.19213 A38 2.09119 0.00000 0.00000 -0.00002 -0.00002 2.09117 A39 2.13024 -0.00000 0.00000 0.00002 0.00002 2.13026 A40 2.06175 -0.00000 0.00000 -0.00001 -0.00001 2.06175 A41 2.11338 0.00000 0.00000 0.00000 0.00000 2.11338 A42 2.08248 0.00000 0.00000 -0.00001 -0.00001 2.08248 A43 2.08729 -0.00000 0.00000 0.00000 0.00000 2.08729 A44 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A45 2.08953 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A46 2.09631 0.00000 0.00000 -0.00000 -0.00000 2.09631 A47 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A48 2.10029 0.00000 0.00000 0.00000 0.00000 2.10030 A49 2.09950 0.00000 0.00000 0.00000 0.00000 2.09951 A50 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A51 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A52 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A53 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A54 2.08892 0.00000 0.00000 0.00000 0.00000 2.08893 A55 2.08558 -0.00000 0.00000 -0.00001 -0.00001 2.08558 D1 -0.22066 -0.00000 0.00000 0.00059 0.00059 -0.22007 D2 1.89661 0.00000 0.00000 0.00052 0.00052 1.89713 D3 -2.35555 0.00000 0.00000 0.00055 0.00055 -2.35499 D4 0.06044 0.00000 0.00000 -0.00035 -0.00035 0.06009 D5 0.20222 0.00000 0.00000 -0.00047 -0.00047 0.20175 D6 1.85774 0.00001 0.00000 -0.00097 -0.00097 1.85677 D7 -1.71381 -0.00000 0.00000 -0.00046 -0.00046 -1.71427 D8 -1.50870 0.00000 0.00000 0.00003 0.00004 -1.50867 D9 0.14682 0.00001 0.00000 -0.00047 -0.00047 0.14635 D10 2.85846 0.00000 0.00000 0.00004 0.00004 2.85850 D11 1.90099 0.00001 0.00000 -0.00024 -0.00024 1.90075 D12 -2.72667 0.00002 0.00000 -0.00074 -0.00074 -2.72741 D13 -0.01503 0.00001 0.00000 -0.00023 -0.00023 -0.01527 D14 -0.21492 -0.00000 0.00000 0.00038 0.00038 -0.21454 D15 3.04797 0.00001 0.00000 0.00110 0.00110 3.04907 D16 -2.26767 0.00000 0.00000 0.00048 0.00047 -2.26720 D17 0.99522 0.00002 0.00000 0.00119 0.00119 0.99641 D18 1.99590 -0.00001 0.00000 0.00052 0.00052 1.99642 D19 -1.02440 0.00001 0.00000 0.00124 0.00124 -1.02316 D20 -2.09409 -0.00002 0.00000 0.00144 0.00143 -2.09265 D21 -0.33671 -0.00001 0.00000 0.00142 0.00142 -0.33529 D22 1.44351 -0.00001 0.00000 0.00095 0.00095 1.44446 D23 -2.59667 0.00000 0.00000 -0.00025 -0.00025 -2.59692 D24 0.54220 0.00001 0.00000 -0.00018 -0.00018 0.54202 D25 1.78243 -0.00000 0.00000 -0.00046 -0.00046 1.78197 D26 -1.36189 -0.00000 0.00000 -0.00039 -0.00039 -1.36227 D27 0.12269 -0.00001 0.00000 0.00023 0.00023 0.12292 D28 -3.02163 -0.00000 0.00000 0.00031 0.00031 -3.02132 D29 0.06020 -0.00000 0.00000 0.00007 0.00007 0.06027 D30 3.03411 -0.00001 0.00000 -0.00083 -0.00083 3.03327 D31 -0.97660 -0.00000 0.00000 -0.00345 -0.00345 -0.98005 D32 2.14496 -0.00001 0.00000 -0.00361 -0.00361 2.14135 D33 2.35496 0.00001 0.00000 -0.00239 -0.00239 2.35257 D34 -0.80667 0.00001 0.00000 -0.00254 -0.00255 -0.80921 D35 3.13490 -0.00001 0.00000 -0.00016 -0.00016 3.13474 D36 -0.01761 -0.00001 0.00000 -0.00021 -0.00021 -0.01782 D37 0.01311 -0.00000 0.00000 0.00000 0.00000 0.01311 D38 -3.13940 -0.00000 0.00000 -0.00005 -0.00005 -3.13944 D39 -3.14075 0.00000 0.00000 0.00009 0.00010 -3.14066 D40 0.00608 0.00000 0.00000 0.00010 0.00010 0.00619 D41 -0.01898 0.00000 0.00000 -0.00006 -0.00006 -0.01904 D42 3.12786 -0.00000 0.00000 -0.00005 -0.00005 3.12780 D43 -0.00229 0.00000 0.00000 0.00007 0.00007 -0.00222 D44 3.13506 0.00000 0.00000 0.00001 0.00001 3.13506 D45 -3.13290 0.00000 0.00000 0.00011 0.00011 -3.13278 D46 0.00445 0.00000 0.00000 0.00006 0.00006 0.00451 D47 0.61867 -0.00001 0.00000 0.00103 0.00103 0.61971 D48 -2.53383 -0.00001 0.00000 0.00099 0.00098 -2.53284 D49 -0.00281 -0.00000 0.00000 -0.00008 -0.00008 -0.00289 D50 3.14136 -0.00000 0.00000 -0.00004 -0.00004 3.14132 D51 -3.14014 0.00000 0.00000 -0.00002 -0.00002 -3.14016 D52 0.00403 0.00000 0.00000 0.00001 0.00001 0.00405 D53 -0.00311 -0.00000 0.00000 0.00002 0.00002 -0.00309 D54 -3.13843 0.00000 0.00000 0.00003 0.00003 -3.13840 D55 3.13590 -0.00000 0.00000 -0.00001 -0.00001 3.13589 D56 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D57 0.01408 0.00000 0.00000 0.00005 0.00005 0.01413 D58 -3.13282 0.00000 0.00000 0.00004 0.00004 -3.13278 D59 -3.13375 -0.00000 0.00000 0.00004 0.00004 -3.13371 D60 0.00253 0.00000 0.00000 0.00003 0.00003 0.00256 D61 -0.35079 0.00002 0.00000 -0.00282 -0.00281 -0.35361 D62 3.12248 0.00000 0.00000 0.00002 0.00002 3.12250 D63 -0.00904 0.00000 0.00000 0.00002 0.00002 -0.00903 D64 -0.01649 -0.00000 0.00000 -0.00005 -0.00005 -0.01654 D65 3.13517 -0.00000 0.00000 -0.00006 -0.00006 3.13512 D66 -3.12159 -0.00000 0.00000 -0.00000 -0.00000 -3.12159 D67 0.03452 -0.00000 0.00000 -0.00005 -0.00005 0.03447 D68 0.01732 0.00000 0.00000 0.00007 0.00007 0.01739 D69 -3.10976 0.00000 0.00000 0.00003 0.00003 -3.10973 D70 0.00598 -0.00000 0.00000 -0.00002 -0.00002 0.00596 D71 -3.13523 0.00000 0.00000 0.00002 0.00002 -3.13521 D72 3.13747 -0.00000 0.00000 -0.00001 -0.00001 3.13746 D73 -0.00373 0.00000 0.00000 0.00003 0.00003 -0.00371 D74 0.00410 0.00000 0.00000 0.00007 0.00007 0.00417 D75 3.13995 0.00000 0.00000 0.00004 0.00004 3.13999 D76 -3.13788 0.00000 0.00000 0.00003 0.00003 -3.13785 D77 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D78 -0.00324 -0.00000 0.00000 -0.00004 -0.00004 -0.00328 D79 3.13058 -0.00000 0.00000 -0.00002 -0.00002 3.13056 D80 -3.13909 0.00000 0.00000 -0.00002 -0.00002 -3.13911 D81 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D82 -0.00770 -0.00000 0.00000 -0.00003 -0.00003 -0.00772 D83 3.11941 0.00000 0.00000 0.00002 0.00002 3.11943 D84 -3.14155 -0.00000 0.00000 -0.00005 -0.00005 3.14159 D85 -0.01445 -0.00000 0.00000 -0.00000 -0.00000 -0.01445 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008804 0.001800 NO RMS Displacement 0.002051 0.001200 NO Predicted change in Energy=-1.714455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.039369 0.084816 0.085397 2 6 0 0.004790 0.037760 2.271307 3 6 0 1.351463 -0.002423 2.556619 4 6 0 2.169564 0.458815 0.540982 5 7 0 1.159783 0.326442 -0.116195 6 6 0 3.591590 0.637933 0.380176 7 6 0 4.274588 1.594010 1.141627 8 6 0 5.644548 1.759587 0.991545 9 6 0 6.349032 0.973953 0.084478 10 6 0 5.677606 0.016941 -0.671813 11 6 0 4.309775 -0.159785 -0.522789 12 1 0 3.785225 -0.908069 -1.102722 13 1 0 6.222995 -0.598702 -1.376910 14 1 0 7.418120 1.104887 -0.031365 15 1 0 6.162767 2.506229 1.580996 16 1 0 3.725081 2.210929 1.841529 17 1 0 1.803747 0.904261 2.945143 18 6 0 2.075897 -1.254797 2.872057 19 6 0 3.169974 -1.224895 3.743259 20 6 0 3.855243 -2.388198 4.075379 21 6 0 3.463482 -3.608133 3.535738 22 6 0 2.383350 -3.651209 2.657465 23 6 0 1.700272 -2.488906 2.325525 24 1 0 0.875084 -2.536659 1.624627 25 1 0 2.076013 -4.595469 2.223023 26 1 0 3.996408 -4.516048 3.791493 27 1 0 4.696253 -2.340303 4.757307 28 1 0 3.481174 -0.278801 4.172711 29 1 0 -0.532874 0.974354 2.304418 30 1 0 -0.595909 -0.859862 2.250048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186862 0.000000 3 C 2.837070 1.377152 0.000000 4 C 2.286223 2.803133 2.223696 0.000000 5 N 1.239753 2.667866 2.699783 1.212048 0.000000 6 C 3.684657 4.098990 3.188280 1.442256 2.501419 7 C 4.690790 4.682869 3.618765 2.465881 3.590384 8 C 5.994404 6.034016 4.897419 3.737717 4.836746 9 C 6.449979 6.775550 5.660432 4.235766 5.233340 10 C 5.767302 6.390871 5.398024 3.737979 4.562371 11 C 4.398269 5.136038 4.273070 2.468761 3.213127 12 H 4.126132 5.154644 4.487112 2.679645 3.064343 13 H 6.467050 7.237447 6.289676 4.607272 5.299189 14 H 7.527836 7.835720 6.687908 5.319054 6.307135 15 H 6.823969 6.670124 5.513059 4.606431 5.715049 16 H 4.666416 4.329888 3.323303 2.679731 3.736941 17 H 3.499532 2.107398 1.085168 2.472294 3.181251 18 C 3.746250 2.514178 1.480792 2.894676 3.502746 19 C 5.039364 3.712053 2.491894 3.753702 4.619838 20 C 6.099489 4.895502 3.777230 4.841380 5.674863 21 C 6.149202 5.182072 4.291903 5.213718 5.841619 22 C 5.142274 4.406264 3.793230 4.627904 5.001200 23 C 3.829957 3.043295 2.521442 3.477627 3.765675 24 H 3.174521 2.793428 2.741878 3.438434 3.362864 25 H 5.563214 5.075344 4.661794 5.327645 5.525995 26 H 7.154760 6.243489 5.375263 6.217109 6.838580 27 H 7.080541 5.817663 4.636413 5.656555 6.585527 28 H 5.406717 3.975022 2.687714 3.931140 4.914254 29 H 2.441082 1.080457 2.137388 3.267821 3.023945 30 H 2.426493 1.080286 2.149755 3.508227 3.176299 6 7 8 9 10 6 C 0.000000 7 C 1.400135 0.000000 8 C 2.417957 1.388067 0.000000 9 C 2.793534 2.409430 1.391506 0.000000 10 C 2.417390 2.782836 2.409288 1.392358 0.000000 11 C 1.402672 2.418123 2.785465 2.410955 1.387228 12 H 2.150954 3.396613 3.867741 3.394783 2.149984 13 H 3.397191 3.866175 3.392006 2.150531 1.083341 14 H 3.876821 3.390715 2.149543 1.083288 2.150160 15 H 3.397565 2.142524 1.083272 2.149915 3.392210 16 H 2.151206 1.082779 2.147216 3.391527 3.865596 17 H 3.137893 3.135838 4.393163 5.371022 5.373685 18 C 3.476955 3.993035 5.035683 5.567549 5.210435 19 C 3.867585 3.991852 4.754217 5.322408 5.227164 20 C 4.783462 4.963943 5.469531 5.783627 5.625081 21 C 5.291791 5.783766 6.327905 6.421301 5.978879 22 C 5.004260 5.778137 6.533560 6.613548 5.949079 23 C 4.139878 4.969801 5.948656 6.214874 5.575167 24 H 4.359598 5.371438 6.450295 6.682856 5.904128 25 H 5.751656 6.656786 7.391732 7.338292 6.528849 26 H 6.193906 6.665732 7.066800 7.029716 6.579933 27 H 5.408275 5.360014 5.647063 5.962491 5.999583 28 H 3.903321 3.650260 4.353737 5.148559 5.327400 29 H 4.563671 4.984751 6.364021 7.231097 6.953032 30 H 4.824413 5.565234 6.883941 7.502318 6.975891 11 12 13 14 15 11 C 0.000000 12 H 1.082314 0.000000 13 H 2.140696 2.472571 0.000000 14 H 3.391563 4.289256 2.478110 0.000000 15 H 3.868737 4.951008 4.288757 2.477777 0.000000 16 H 3.398846 4.289566 4.948934 4.285977 2.469291 17 H 4.408960 4.857573 6.361509 6.357754 4.840274 18 C 4.208829 4.340609 5.973491 6.522063 5.702163 19 C 4.542331 4.895146 5.994096 6.141857 5.249140 20 C 5.129871 5.385947 6.207738 6.462282 5.958358 21 C 5.392491 5.376726 6.387934 7.111676 6.963661 22 C 5.100506 4.860975 6.351130 7.429613 7.304575 23 C 4.510788 4.312651 6.142957 7.152906 6.739404 24 H 4.696597 4.308092 6.431567 7.669060 7.306998 25 H 5.674898 5.251562 6.791989 8.131077 8.218751 26 H 6.139076 6.084033 6.856798 7.610339 7.674098 27 H 5.725682 6.100918 6.556884 6.496866 5.977331 28 H 4.769535 5.321525 6.198243 5.923545 4.654495 29 H 5.721068 5.813613 7.852926 8.288017 6.906634 30 H 5.678421 5.517040 7.727903 8.560943 7.580100 16 17 18 19 20 16 H 0.000000 17 H 2.572327 0.000000 18 C 3.974046 2.177370 0.000000 19 C 3.966056 2.652710 1.398890 0.000000 20 C 5.114586 4.040589 2.428715 1.390385 0.000000 21 C 6.066321 4.844091 2.811415 2.410194 1.390298 22 C 6.068826 4.601196 2.425565 2.772134 2.402529 23 C 5.140287 3.450829 1.401005 2.401607 2.777774 24 H 5.541581 3.800804 2.154346 3.387603 3.861292 25 H 7.013701 5.553613 3.403136 3.855988 3.386580 26 H 7.009150 5.907945 3.894802 3.393672 2.151340 27 H 5.491688 4.709323 3.405695 2.145216 1.083797 28 H 3.419452 2.391719 2.149203 1.084605 2.144518 29 H 4.457977 2.423889 3.478076 4.540710 5.805052 30 H 5.316728 3.058373 2.771537 4.067531 5.047812 21 22 23 24 25 21 C 0.000000 22 C 1.392805 0.000000 23 C 2.413750 1.388426 0.000000 24 H 3.391196 2.140991 1.083732 0.000000 25 H 2.150145 1.083893 2.142264 2.457440 0.000000 26 H 1.083389 2.153120 3.395674 4.284385 2.480791 27 H 2.149267 3.387821 3.861547 4.945056 4.286493 28 H 3.389763 3.856725 3.386484 4.287466 4.940586 29 H 6.203724 5.479492 4.120869 3.843393 6.151085 30 H 5.068002 4.102876 2.816368 2.316596 4.592892 26 27 28 29 30 26 H 0.000000 27 H 2.481219 0.000000 28 H 4.285447 2.463322 0.000000 29 H 7.271197 6.659383 4.601467 0.000000 30 H 6.069030 6.040284 4.544984 1.836105 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.755532 3.239842 0.693167 2 6 0 1.902675 2.289087 -0.907612 3 6 0 1.240747 1.097192 -1.101989 4 6 0 -0.593278 1.494903 0.090908 5 7 0 -0.234770 2.494199 0.675665 6 6 0 -1.663931 0.528599 0.083203 7 6 0 -2.245439 0.126924 -1.125467 8 6 0 -3.270281 -0.809232 -1.131854 9 6 0 -3.724975 -1.357018 0.063752 10 6 0 -3.147390 -0.966968 1.269122 11 6 0 -2.117921 -0.037246 1.283704 12 1 0 -1.660594 0.262725 2.217659 13 1 0 -3.496574 -1.393334 2.201811 14 1 0 -4.525073 -2.087296 0.056668 15 1 0 -3.717731 -1.108895 -2.071785 16 1 0 -1.897170 0.559241 -2.055102 17 1 0 0.635412 1.006041 -1.998008 18 6 0 1.687396 -0.183871 -0.508585 19 6 0 1.448686 -1.384608 -1.185446 20 6 0 1.876433 -2.600255 -0.663522 21 6 0 2.547614 -2.640769 0.553361 22 6 0 2.781649 -1.454220 1.244181 23 6 0 2.353221 -0.240831 0.722775 24 1 0 2.524970 0.670979 1.282757 25 1 0 3.294917 -1.475509 2.198606 26 1 0 2.880822 -3.586634 0.963292 27 1 0 1.684834 -3.516651 -1.209532 28 1 0 0.929334 -1.363454 -2.137389 29 1 0 1.707267 3.133870 -1.552240 30 1 0 2.787486 2.350657 -0.290897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5789712 0.3976868 0.2900176 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.8281943237 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000362 -0.000139 0.000196 Ang= -0.05 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) = -709.468007227 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0042 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 8 -0.000001156 -0.000017073 0.000015555 2 6 -0.000012748 -0.000005741 -0.000009703 3 6 0.000061249 -0.000018063 -0.000029855 4 6 -0.000003118 0.000042572 0.000017735 5 7 -0.000007116 0.000002836 -0.000025511 6 6 -0.000000260 -0.000030006 -0.000006204 7 6 0.000008838 0.000004078 0.000005576 8 6 -0.000006971 0.000003076 0.000000622 9 6 -0.000001453 -0.000005852 -0.000001999 10 6 0.000004246 0.000003447 0.000001409 11 6 -0.000004270 0.000001882 -0.000000332 12 1 0.000000557 0.000000981 -0.000000653 13 1 0.000000216 0.000000821 -0.000000270 14 1 0.000000283 0.000000411 0.000000318 15 1 0.000000657 -0.000000349 0.000000155 16 1 0.000036082 0.000003082 -0.000004741 17 1 -0.000071253 0.000018547 0.000039300 18 6 -0.000001177 -0.000002026 -0.000003686 19 6 -0.000000764 0.000000435 -0.000002950 20 6 0.000000796 -0.000002517 -0.000001676 21 6 0.000000337 0.000000339 0.000001629 22 6 -0.000000869 0.000000087 -0.000001933 23 6 -0.000000606 -0.000000467 0.000001212 24 1 -0.000000713 -0.000000351 -0.000000372 25 1 -0.000000114 -0.000000137 -0.000000815 26 1 -0.000000021 -0.000000517 -0.000001477 27 1 -0.000000413 0.000000050 0.000000135 28 1 0.000000344 -0.000000685 0.000000515 29 1 0.000002246 0.000000753 -0.000007121 30 1 -0.000002830 0.000000385 0.000015138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071253 RMS 0.000014340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030974 RMS 0.000005471 Search for a saddle point. Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00580 0.00095 0.00472 0.00839 0.01415 Eigenvalues --- 0.01689 0.01784 0.01899 0.02015 0.02118 Eigenvalues --- 0.02144 0.02155 0.02171 0.02188 0.02198 Eigenvalues --- 0.02199 0.02203 0.02217 0.02217 0.02218 Eigenvalues --- 0.02222 0.02231 0.02238 0.02787 0.03078 Eigenvalues --- 0.04425 0.04891 0.05166 0.06031 0.07513 Eigenvalues --- 0.09078 0.10479 0.12130 0.12257 0.14816 Eigenvalues --- 0.15991 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16638 Eigenvalues --- 0.21465 0.21998 0.21999 0.22000 0.22203 Eigenvalues --- 0.23262 0.23456 0.23465 0.24953 0.33351 Eigenvalues --- 0.34166 0.34342 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35969 0.37764 0.40790 Eigenvalues --- 0.42223 0.42257 0.42446 0.45407 0.46100 Eigenvalues --- 0.46131 0.46492 0.47156 0.47196 0.47432 Eigenvalues --- 0.47868 0.48833 0.84028 0.97515 Eigenvectors required to have negative eigenvalues: R6 R22 R1 D33 D34 1 0.52294 0.33935 0.28837 0.18345 0.18107 A11 D10 D7 D2 D23 1 -0.17491 0.15767 0.14774 -0.14465 -0.14402 RFO step: Lambda0=6.163931908D-11 Lambda=-2.65464831D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182675 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13257 -0.00001 0.00000 0.00007 0.00007 4.13264 R2 2.34279 0.00001 0.00000 -0.00004 -0.00004 2.34275 R3 2.60244 0.00001 0.00000 0.00004 0.00004 2.60248 R4 2.04177 -0.00000 0.00000 -0.00001 -0.00001 2.04175 R5 2.04145 0.00000 0.00000 0.00001 0.00001 2.04145 R6 4.20218 -0.00000 0.00000 -0.00058 -0.00058 4.20159 R7 2.05067 0.00002 0.00000 0.00001 0.00001 2.05068 R8 2.79829 -0.00000 0.00000 0.00004 0.00004 2.79833 R9 2.29044 0.00002 0.00000 0.00006 0.00006 2.29050 R10 2.72547 0.00000 0.00000 0.00007 0.00007 2.72554 R11 2.64587 0.00001 0.00000 0.00001 0.00001 2.64589 R12 2.65067 -0.00000 0.00000 -0.00002 -0.00002 2.65065 R13 2.62307 -0.00000 0.00000 -0.00000 -0.00000 2.62306 R14 2.04616 -0.00000 0.00000 -0.00001 -0.00001 2.04615 R15 2.62957 0.00000 0.00000 0.00001 0.00001 2.62957 R16 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R17 2.63118 -0.00000 0.00000 -0.00002 -0.00002 2.63116 R18 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R19 2.62148 0.00000 0.00000 0.00001 0.00001 2.62149 R20 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 R21 2.04528 -0.00000 0.00000 -0.00000 -0.00000 2.04528 R22 4.86099 0.00003 0.00000 0.00770 0.00770 4.86869 R23 2.64352 -0.00000 0.00000 -0.00002 -0.00002 2.64350 R24 2.64752 0.00000 0.00000 0.00000 0.00000 2.64752 R25 2.62745 0.00000 0.00000 0.00001 0.00001 2.62746 R26 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R27 2.62728 -0.00000 0.00000 -0.00000 -0.00000 2.62728 R28 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R29 2.63202 0.00000 0.00000 0.00000 0.00000 2.63202 R30 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R31 2.62374 -0.00000 0.00000 -0.00000 -0.00000 2.62374 R32 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R33 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 A1 1.71853 0.00001 0.00000 0.00004 0.00004 1.71857 A2 1.80026 0.00000 0.00000 -0.00010 -0.00010 1.80017 A3 1.57273 -0.00000 0.00000 -0.00036 -0.00036 1.57237 A4 1.55778 0.00000 0.00000 0.00035 0.00035 1.55813 A5 2.10082 0.00000 0.00000 0.00005 0.00005 2.10088 A6 2.12185 -0.00000 0.00000 -0.00004 -0.00004 2.12181 A7 2.03105 0.00000 0.00000 0.00001 0.00001 2.03106 A8 1.73748 -0.00000 0.00000 0.00028 0.00028 1.73776 A9 2.04582 -0.00001 0.00000 -0.00016 -0.00016 2.04566 A10 2.14982 -0.00001 0.00000 -0.00006 -0.00006 2.14975 A11 1.56869 0.00001 0.00000 0.00030 0.00030 1.56899 A12 1.76046 0.00000 0.00000 -0.00010 -0.00010 1.76036 A13 2.01139 0.00001 0.00000 0.00003 0.00003 2.01142 A14 1.73383 0.00001 0.00000 0.00009 0.00009 1.73392 A15 2.08239 -0.00000 0.00000 0.00011 0.00011 2.08249 A16 2.45679 -0.00000 0.00000 -0.00030 -0.00030 2.45649 A17 2.40231 -0.00001 0.00000 -0.00002 -0.00002 2.40229 A18 2.10033 0.00001 0.00000 0.00011 0.00011 2.10044 A19 2.10131 -0.00000 0.00000 -0.00010 -0.00010 2.10121 A20 2.08137 -0.00000 0.00000 -0.00001 -0.00001 2.08136 A21 2.09913 -0.00000 0.00000 -0.00001 -0.00001 2.09913 A22 2.08637 -0.00000 0.00000 0.00007 0.00007 2.08644 A23 2.09764 0.00000 0.00000 -0.00007 -0.00007 2.09757 A24 2.09764 0.00000 0.00000 0.00001 0.00001 2.09764 A25 2.08924 0.00000 0.00000 0.00000 0.00000 2.08924 A26 2.09631 -0.00000 0.00000 -0.00001 -0.00001 2.09630 A27 2.09209 0.00000 0.00000 0.00000 0.00000 2.09209 A28 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A29 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A30 2.09982 -0.00000 0.00000 -0.00002 -0.00002 2.09980 A31 2.09596 -0.00000 0.00000 0.00001 0.00001 2.09597 A32 2.08738 0.00000 0.00000 0.00001 0.00001 2.08739 A33 2.09619 0.00000 0.00000 0.00003 0.00003 2.09622 A34 2.08286 0.00000 0.00000 -0.00001 -0.00001 2.08286 A35 2.10412 -0.00000 0.00000 -0.00002 -0.00002 2.10410 A36 1.94654 0.00000 0.00000 -0.00165 -0.00165 1.94489 A37 2.19213 -0.00002 0.00000 -0.00119 -0.00119 2.19095 A38 2.09117 0.00000 0.00000 0.00001 0.00001 2.09118 A39 2.13026 -0.00000 0.00000 -0.00001 -0.00001 2.13025 A40 2.06175 -0.00000 0.00000 0.00000 0.00000 2.06175 A41 2.11338 0.00000 0.00000 -0.00001 -0.00001 2.11337 A42 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A43 2.08729 -0.00000 0.00000 0.00000 0.00000 2.08729 A44 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A45 2.08952 -0.00000 0.00000 -0.00001 -0.00001 2.08952 A46 2.09631 0.00000 0.00000 0.00000 0.00000 2.09631 A47 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08337 A48 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A49 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A50 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A51 2.09392 0.00000 0.00000 -0.00000 -0.00000 2.09391 A52 2.08744 0.00000 0.00000 0.00001 0.00001 2.08745 A53 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A54 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A55 2.08558 -0.00000 0.00000 -0.00000 -0.00000 2.08557 D1 -0.22007 -0.00000 0.00000 0.00103 0.00103 -0.21904 D2 1.89713 -0.00000 0.00000 0.00097 0.00097 1.89811 D3 -2.35499 -0.00000 0.00000 0.00099 0.00099 -2.35400 D4 0.06009 0.00000 0.00000 -0.00038 -0.00038 0.05970 D5 0.20175 0.00000 0.00000 -0.00087 -0.00087 0.20088 D6 1.85677 0.00001 0.00000 -0.00042 -0.00042 1.85635 D7 -1.71427 0.00000 0.00000 -0.00092 -0.00092 -1.71519 D8 -1.50867 -0.00000 0.00000 -0.00040 -0.00040 -1.50907 D9 0.14635 0.00001 0.00000 0.00006 0.00006 0.14641 D10 2.85850 0.00000 0.00000 -0.00045 -0.00045 2.85805 D11 1.90075 0.00000 0.00000 -0.00052 -0.00052 1.90023 D12 -2.72741 0.00001 0.00000 -0.00007 -0.00007 -2.72748 D13 -0.01527 0.00001 0.00000 -0.00057 -0.00057 -0.01584 D14 -0.21454 0.00000 0.00000 0.00087 0.00087 -0.21366 D15 3.04907 0.00001 0.00000 0.00157 0.00157 3.05064 D16 -2.26720 0.00001 0.00000 0.00096 0.00096 -2.26624 D17 0.99641 0.00001 0.00000 0.00166 0.00166 0.99806 D18 1.99642 -0.00000 0.00000 0.00087 0.00087 1.99729 D19 -1.02316 0.00000 0.00000 0.00157 0.00157 -1.02159 D20 -2.09265 -0.00002 0.00000 0.00001 0.00001 -2.09264 D21 -0.33529 -0.00001 0.00000 0.00047 0.00047 -0.33482 D22 1.44446 -0.00001 0.00000 0.00050 0.00050 1.44496 D23 -2.59692 0.00000 0.00000 0.00035 0.00035 -2.59657 D24 0.54202 0.00000 0.00000 0.00034 0.00034 0.54236 D25 1.78197 0.00000 0.00000 0.00010 0.00010 1.78207 D26 -1.36227 0.00000 0.00000 0.00009 0.00009 -1.36218 D27 0.12292 -0.00001 0.00000 -0.00019 -0.00019 0.12273 D28 -3.02132 -0.00001 0.00000 -0.00020 -0.00020 -3.02153 D29 0.06027 -0.00000 0.00000 -0.00013 -0.00013 0.06013 D30 3.03327 -0.00001 0.00000 -0.00103 -0.00103 3.03225 D31 -0.98005 -0.00000 0.00000 -0.00269 -0.00269 -0.98274 D32 2.14135 -0.00000 0.00000 -0.00278 -0.00278 2.13857 D33 2.35257 0.00001 0.00000 -0.00167 -0.00167 2.35091 D34 -0.80921 0.00001 0.00000 -0.00176 -0.00176 -0.81097 D35 3.13474 -0.00000 0.00000 -0.00003 -0.00003 3.13471 D36 -0.01782 -0.00000 0.00000 -0.00014 -0.00014 -0.01796 D37 0.01311 0.00000 0.00000 0.00006 0.00006 0.01317 D38 -3.13944 -0.00000 0.00000 -0.00005 -0.00005 -3.13949 D39 -3.14066 0.00000 0.00000 0.00006 0.00006 -3.14060 D40 0.00619 0.00000 0.00000 0.00007 0.00007 0.00626 D41 -0.01904 -0.00000 0.00000 -0.00003 -0.00003 -0.01908 D42 3.12780 0.00000 0.00000 -0.00002 -0.00002 3.12778 D43 -0.00222 -0.00000 0.00000 -0.00007 -0.00007 -0.00230 D44 3.13506 -0.00000 0.00000 -0.00005 -0.00005 3.13501 D45 -3.13278 0.00000 0.00000 0.00004 0.00004 -3.13274 D46 0.00451 0.00000 0.00000 0.00006 0.00006 0.00457 D47 0.61971 -0.00000 0.00000 0.00074 0.00074 0.62045 D48 -2.53284 -0.00000 0.00000 0.00064 0.00063 -2.53221 D49 -0.00289 0.00000 0.00000 0.00006 0.00006 -0.00283 D50 3.14132 0.00000 0.00000 0.00001 0.00001 3.14133 D51 -3.14016 0.00000 0.00000 0.00004 0.00004 -3.14012 D52 0.00405 -0.00000 0.00000 -0.00001 -0.00001 0.00404 D53 -0.00309 -0.00000 0.00000 -0.00003 -0.00003 -0.00312 D54 -3.13840 -0.00000 0.00000 -0.00004 -0.00004 -3.13843 D55 3.13589 0.00000 0.00000 0.00001 0.00001 3.13590 D56 0.00058 0.00000 0.00000 0.00001 0.00001 0.00059 D57 0.01413 0.00000 0.00000 0.00002 0.00002 0.01415 D58 -3.13278 -0.00000 0.00000 0.00001 0.00001 -3.13277 D59 -3.13371 0.00000 0.00000 0.00002 0.00002 -3.13369 D60 0.00256 -0.00000 0.00000 0.00001 0.00001 0.00257 D61 -0.35361 0.00001 0.00000 -0.00157 -0.00156 -0.35517 D62 3.12250 0.00000 0.00000 -0.00002 -0.00002 3.12249 D63 -0.00903 0.00000 0.00000 -0.00002 -0.00002 -0.00905 D64 -0.01654 0.00000 0.00000 -0.00001 -0.00001 -0.01655 D65 3.13512 0.00000 0.00000 -0.00001 -0.00001 3.13510 D66 -3.12159 -0.00000 0.00000 0.00002 0.00002 -3.12157 D67 0.03447 -0.00000 0.00000 0.00000 0.00000 0.03447 D68 0.01739 -0.00000 0.00000 0.00001 0.00001 0.01740 D69 -3.10973 -0.00000 0.00000 -0.00001 -0.00001 -3.10974 D70 0.00596 -0.00000 0.00000 -0.00001 -0.00001 0.00595 D71 -3.13521 0.00000 0.00000 -0.00001 -0.00001 -3.13521 D72 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D73 -0.00371 0.00000 0.00000 -0.00000 -0.00000 -0.00371 D74 0.00417 0.00000 0.00000 0.00002 0.00002 0.00419 D75 3.13999 -0.00000 0.00000 0.00001 0.00001 3.14001 D76 -3.13785 -0.00000 0.00000 0.00002 0.00002 -3.13784 D77 -0.00203 -0.00000 0.00000 0.00002 0.00002 -0.00201 D78 -0.00328 -0.00000 0.00000 -0.00001 -0.00001 -0.00330 D79 3.13056 -0.00000 0.00000 -0.00000 -0.00000 3.13056 D80 -3.13911 0.00000 0.00000 -0.00001 -0.00001 -3.13912 D81 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D82 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D83 3.11943 0.00000 0.00000 0.00002 0.00002 3.11944 D84 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D85 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01444 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007631 0.001800 NO RMS Displacement 0.001827 0.001200 NO Predicted change in Energy=-1.327041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.039909 0.087050 0.085631 2 6 0 0.004052 0.037048 2.271518 3 6 0 1.350775 -0.002413 2.556796 4 6 0 2.169012 0.460285 0.541889 5 7 0 1.159282 0.328694 -0.115579 6 6 0 3.591195 0.638418 0.381028 7 6 0 4.274701 1.595299 1.141026 8 6 0 5.644778 1.759785 0.990823 9 6 0 6.348893 0.972206 0.085151 10 6 0 5.676974 0.014391 -0.669666 11 6 0 4.309007 -0.161222 -0.520517 12 1 0 3.784067 -0.910122 -1.099297 13 1 0 6.222063 -0.602740 -1.373692 14 1 0 7.418077 1.102293 -0.030773 15 1 0 6.163393 2.507082 1.579094 16 1 0 3.725550 2.213778 1.839822 17 1 0 1.802237 0.904320 2.946182 18 6 0 2.075938 -1.254539 2.871636 19 6 0 3.169742 -1.224505 3.743164 20 6 0 3.855644 -2.387598 4.074733 21 6 0 3.464798 -3.607431 3.534208 22 6 0 2.384950 -3.650620 2.655589 23 6 0 1.701245 -2.488531 2.324201 24 1 0 0.876279 -2.536350 1.623041 25 1 0 2.078326 -4.594796 2.220459 26 1 0 3.998211 -4.515179 3.789543 27 1 0 4.696434 -2.339608 4.756926 28 1 0 3.480231 -0.278492 4.173307 29 1 0 -0.534338 0.973187 2.305459 30 1 0 -0.595939 -0.861032 2.249351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186900 0.000000 3 C 2.837016 1.377173 0.000000 4 C 2.286221 2.803176 2.223388 0.000000 5 N 1.239732 2.667928 2.699609 1.212079 0.000000 6 C 3.684587 4.099170 3.188120 1.442294 2.501350 7 C 4.690899 4.684506 3.620280 2.465998 3.590151 8 C 5.994421 6.035378 4.898578 3.737805 4.836510 9 C 6.449829 6.775819 5.660397 4.235809 5.233208 10 C 5.767019 6.390080 5.396882 3.737978 4.562383 11 C 4.397968 5.134920 4.271558 2.468715 3.213217 12 H 4.125676 5.152479 4.484625 2.679535 3.064615 13 H 6.466663 7.236059 6.287970 4.607244 5.299262 14 H 7.527670 7.836010 6.687902 5.319097 6.306993 15 H 6.824071 6.672181 5.514958 4.606545 5.714755 16 H 4.666781 4.332905 3.326427 2.679959 3.736692 17 H 3.499169 2.107320 1.085174 2.472310 3.181055 18 C 3.746797 2.514169 1.480811 2.894306 3.502904 19 C 5.039800 3.711987 2.491910 3.753417 4.619986 20 C 6.100176 4.895432 3.777249 4.841090 5.675150 21 C 6.150191 5.182025 4.291921 5.213382 5.842040 22 C 5.143423 4.406254 3.793242 4.627515 5.001656 23 C 3.830982 3.043318 2.521450 3.477206 3.766033 24 H 3.175729 2.793507 2.741876 3.438004 3.363237 25 H 5.564538 5.075352 4.661805 5.327257 5.526523 26 H 7.155829 6.243435 5.375280 6.216790 6.839050 27 H 7.081144 5.817576 4.636430 5.656306 6.585786 28 H 5.406856 3.974944 2.687733 3.930939 4.914267 29 H 2.440766 1.080450 2.137433 3.268234 3.024094 30 H 2.426873 1.080291 2.149754 3.508028 3.176340 6 7 8 9 10 6 C 0.000000 7 C 1.400142 0.000000 8 C 2.417957 1.388066 0.000000 9 C 2.793538 2.409438 1.391510 0.000000 10 C 2.417404 2.782848 2.409286 1.392348 0.000000 11 C 1.402662 2.418112 2.785444 2.410939 1.387234 12 H 2.150939 3.396602 3.867719 3.394762 2.149978 13 H 3.397202 3.866187 3.392007 2.150527 1.083340 14 H 3.876827 3.390719 2.149545 1.083289 2.150152 15 H 3.397569 2.142525 1.083272 2.149912 3.392202 16 H 2.151253 1.082774 2.147171 3.391504 3.865603 17 H 3.138645 3.138331 4.395494 5.372354 5.374004 18 C 3.475978 3.993889 5.035894 5.566062 5.207539 19 C 3.866790 3.992913 4.754700 5.321053 5.224380 20 C 4.782276 4.964445 5.469212 5.781119 5.621042 21 C 5.290157 5.783741 6.326779 6.417716 5.973599 22 C 5.002450 5.777952 6.532259 6.609880 5.943656 23 C 4.138314 4.969934 5.947902 6.212140 5.570842 24 H 4.358041 5.371418 6.449423 6.680163 5.899954 25 H 5.749679 6.656314 7.390012 7.334084 6.522860 26 H 6.192189 6.665510 7.065351 7.025640 6.574177 27 H 5.407280 5.360604 5.646938 5.960219 5.995888 28 H 3.903129 3.651986 4.355231 5.148445 5.325959 29 H 4.564595 4.986962 6.366198 7.232471 6.953492 30 H 4.824010 5.566424 6.884702 7.501681 6.973985 11 12 13 14 15 11 C 0.000000 12 H 1.082313 0.000000 13 H 2.140708 2.472570 0.000000 14 H 3.391553 4.289241 2.478108 0.000000 15 H 3.868715 4.950986 4.288751 2.477768 0.000000 16 H 3.398859 4.289592 4.948942 4.285939 2.469228 17 H 4.408772 4.856516 6.361399 6.359175 4.843291 18 C 4.205787 4.336432 5.969758 6.520513 5.703311 19 C 4.539545 4.891387 5.990449 6.140435 5.250704 20 C 5.126267 5.381324 6.202499 6.459524 5.959179 21 C 5.387935 5.370920 6.381079 7.107673 6.963632 22 C 5.095640 4.854588 6.344140 7.425570 7.304299 23 C 4.506574 4.306955 6.137460 7.149972 6.739593 24 H 4.692515 4.302438 6.426248 7.666156 7.306964 25 H 5.669697 5.244726 6.784172 8.126365 8.218017 26 H 6.134342 6.078080 6.849211 7.605675 7.673738 27 H 5.722488 6.096818 6.552003 6.494312 5.978377 28 H 4.767872 5.318987 6.196126 5.923469 4.657115 29 H 5.721103 5.812731 7.852939 8.289484 6.909417 30 H 5.676301 5.513647 7.725173 8.560260 7.581689 16 17 18 19 20 16 H 0.000000 17 H 2.576402 0.000000 18 C 3.976819 2.177416 0.000000 19 C 3.969059 2.652762 1.398882 0.000000 20 C 5.117071 4.040647 2.428708 1.390390 0.000000 21 C 6.068395 4.844149 2.811412 2.410199 1.390296 22 C 6.070738 4.601247 2.425566 2.772138 2.402528 23 C 5.142387 3.450869 1.401006 2.401604 2.777767 24 H 5.543380 3.800830 2.154347 3.387600 3.861287 25 H 7.015334 5.553663 3.403139 3.855992 3.386579 26 H 7.011036 5.908005 3.894799 3.393677 2.151339 27 H 5.494128 4.709377 3.405685 2.145217 1.083797 28 H 3.422973 2.391765 2.149198 1.084605 2.144523 29 H 4.461226 2.423809 3.478054 4.540601 5.804925 30 H 5.319534 3.058314 2.771463 4.067424 5.047674 21 22 23 24 25 21 C 0.000000 22 C 1.392807 0.000000 23 C 2.413748 1.388424 0.000000 24 H 3.391196 2.140990 1.083734 0.000000 25 H 2.150147 1.083893 2.142266 2.457442 0.000000 26 H 1.083389 2.153121 3.395672 4.284385 2.480791 27 H 2.149265 3.387821 3.861540 4.945051 4.286494 28 H 3.389768 3.856729 3.386482 4.287464 4.940590 29 H 6.203626 5.479455 4.120882 3.843486 6.151071 30 H 5.067855 4.102746 2.816275 2.316545 4.592768 26 27 28 29 30 26 H 0.000000 27 H 2.481220 0.000000 28 H 4.285452 2.463323 0.000000 29 H 7.271084 6.659225 4.601338 0.000000 30 H 6.068871 6.040143 4.544900 1.836111 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.756564 3.240222 0.693816 2 6 0 1.904808 2.288760 -0.905806 3 6 0 1.241763 1.097654 -1.101356 4 6 0 -0.592434 1.495774 0.090565 5 7 0 -0.233961 2.494927 0.675650 6 6 0 -1.663140 0.529470 0.083050 7 6 0 -2.246579 0.129496 -1.125262 8 6 0 -3.271406 -0.806677 -1.131326 9 6 0 -3.724114 -1.356236 0.064225 10 6 0 -3.144604 -0.967902 1.269213 11 6 0 -2.115151 -0.038148 1.283448 12 1 0 -1.656324 0.260492 2.217094 13 1 0 -3.492257 -1.395623 2.201853 14 1 0 -4.524201 -2.086531 0.057381 15 1 0 -3.720396 -1.104985 -2.070952 16 1 0 -1.899934 0.563170 -2.054866 17 1 0 0.637184 1.007746 -1.998019 18 6 0 1.686926 -0.184258 -0.508621 19 6 0 1.447757 -1.384264 -1.186598 20 6 0 1.874146 -2.600664 -0.665303 21 6 0 2.544394 -2.642669 0.552040 22 6 0 2.778854 -1.456848 1.243971 23 6 0 2.351781 -0.242714 0.723194 24 1 0 2.523848 0.668524 1.284013 25 1 0 3.291398 -1.479296 2.198758 26 1 0 2.876552 -3.589119 0.961473 27 1 0 1.682213 -3.516477 -1.212172 28 1 0 0.929128 -1.361951 -2.138907 29 1 0 1.710895 3.134104 -1.550138 30 1 0 2.789092 2.349051 -0.288201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5787640 0.3979617 0.2901037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.8786684589 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000256 -0.000058 0.000244 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) = -709.468007378 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0042 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 8 -0.000019401 -0.000026048 0.000040941 2 6 -0.000015784 0.000001714 -0.000043502 3 6 0.000066339 -0.000014801 -0.000009455 4 6 -0.000016284 0.000033327 0.000005435 5 7 0.000021562 0.000007439 -0.000036108 6 6 -0.000000719 -0.000020559 0.000005181 7 6 0.000006387 0.000004518 0.000000549 8 6 -0.000002282 -0.000001042 0.000002663 9 6 -0.000001249 -0.000000161 -0.000002300 10 6 0.000001579 0.000000217 0.000001669 11 6 -0.000002068 0.000001413 -0.000004400 12 1 0.000000115 0.000001011 -0.000000757 13 1 0.000000104 0.000000388 0.000000186 14 1 0.000000151 0.000000391 0.000000612 15 1 0.000000341 -0.000000235 0.000000761 16 1 0.000023511 -0.000000548 -0.000000199 17 1 -0.000055489 0.000013689 0.000034116 18 6 -0.000006104 -0.000001013 -0.000005382 19 6 0.000002038 -0.000000563 -0.000002265 20 6 0.000000277 -0.000001060 -0.000001252 21 6 -0.000000082 -0.000000733 0.000000253 22 6 0.000000140 -0.000000603 -0.000000355 23 6 0.000000414 0.000001188 0.000001150 24 1 -0.000000734 -0.000000900 0.000000367 25 1 -0.000000246 -0.000000062 -0.000000819 26 1 0.000000256 -0.000000470 -0.000001581 27 1 -0.000000651 -0.000000260 0.000000416 28 1 0.000000030 -0.000000677 0.000000159 29 1 0.000002829 0.000001624 0.000001552 30 1 -0.000004979 0.000002818 0.000012366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066339 RMS 0.000014396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027111 RMS 0.000005684 Search for a saddle point. Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00579 0.00106 0.00441 0.00538 0.01398 Eigenvalues --- 0.01689 0.01782 0.01896 0.02010 0.02118 Eigenvalues --- 0.02144 0.02155 0.02171 0.02188 0.02198 Eigenvalues --- 0.02199 0.02203 0.02217 0.02217 0.02218 Eigenvalues --- 0.02222 0.02231 0.02238 0.02761 0.02891 Eigenvalues --- 0.04396 0.04879 0.05164 0.06030 0.07472 Eigenvalues --- 0.09074 0.10478 0.12126 0.12257 0.14815 Eigenvalues --- 0.15990 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16634 Eigenvalues --- 0.21461 0.21998 0.21999 0.22000 0.22190 Eigenvalues --- 0.23208 0.23455 0.23465 0.24953 0.33333 Eigenvalues --- 0.34153 0.34338 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35969 0.37759 0.40788 Eigenvalues --- 0.42222 0.42257 0.42446 0.45404 0.46099 Eigenvalues --- 0.46131 0.46492 0.47155 0.47195 0.47432 Eigenvalues --- 0.47868 0.48830 0.84020 0.97452 Eigenvectors required to have negative eigenvalues: R6 R1 R22 D33 D34 1 0.52469 0.28638 0.27160 0.20245 0.20018 A11 D10 D7 D2 D3 1 -0.17496 0.16251 0.15586 -0.15363 -0.14829 RFO step: Lambda0=8.358931984D-09 Lambda=-1.88476203D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112950 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13264 -0.00002 0.00000 -0.00003 -0.00003 4.13261 R2 2.34275 0.00003 0.00000 -0.00003 -0.00003 2.34273 R3 2.60248 0.00002 0.00000 0.00001 0.00001 2.60249 R4 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R5 2.04145 0.00000 0.00000 0.00000 0.00000 2.04146 R6 4.20159 0.00000 0.00000 0.00041 0.00041 4.20201 R7 2.05068 0.00001 0.00000 -0.00000 -0.00000 2.05068 R8 2.79833 -0.00000 0.00000 -0.00001 -0.00001 2.79832 R9 2.29050 0.00001 0.00000 0.00002 0.00002 2.29051 R10 2.72554 0.00000 0.00000 0.00003 0.00003 2.72557 R11 2.64589 0.00001 0.00000 0.00001 0.00001 2.64590 R12 2.65065 0.00000 0.00000 0.00001 0.00001 2.65066 R13 2.62306 -0.00000 0.00000 0.00000 0.00000 2.62307 R14 2.04615 0.00000 0.00000 -0.00001 -0.00001 2.04614 R15 2.62957 0.00000 0.00000 -0.00000 -0.00000 2.62957 R16 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R17 2.63116 -0.00000 0.00000 -0.00001 -0.00001 2.63115 R18 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R19 2.62149 0.00000 0.00000 -0.00000 -0.00000 2.62149 R20 2.04722 0.00000 0.00000 -0.00000 -0.00000 2.04722 R21 2.04528 0.00000 0.00000 -0.00000 -0.00000 2.04527 R22 4.86869 0.00002 0.00000 0.00528 0.00528 4.87397 R23 2.64350 0.00000 0.00000 -0.00000 -0.00000 2.64350 R24 2.64752 -0.00000 0.00000 0.00000 0.00000 2.64752 R25 2.62746 0.00000 0.00000 0.00000 0.00000 2.62746 R26 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R27 2.62728 -0.00000 0.00000 -0.00000 -0.00000 2.62728 R28 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R29 2.63202 -0.00000 0.00000 0.00000 0.00000 2.63202 R30 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R31 2.62374 0.00000 0.00000 -0.00000 -0.00000 2.62374 R32 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R33 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 A1 1.71857 0.00001 0.00000 0.00009 0.00009 1.71866 A2 1.80017 0.00001 0.00000 0.00004 0.00004 1.80021 A3 1.57237 0.00000 0.00000 -0.00021 -0.00021 1.57216 A4 1.55813 -0.00000 0.00000 0.00021 0.00021 1.55834 A5 2.10088 -0.00000 0.00000 -0.00001 -0.00001 2.10086 A6 2.12181 0.00000 0.00000 0.00000 0.00000 2.12181 A7 2.03106 -0.00000 0.00000 -0.00000 -0.00000 2.03106 A8 1.73776 -0.00001 0.00000 0.00003 0.00003 1.73779 A9 2.04566 -0.00001 0.00000 -0.00015 -0.00015 2.04551 A10 2.14975 -0.00000 0.00000 0.00003 0.00003 2.14978 A11 1.56899 0.00001 0.00000 0.00009 0.00009 1.56908 A12 1.76036 0.00000 0.00000 -0.00003 -0.00003 1.76032 A13 2.01142 0.00000 0.00000 0.00008 0.00009 2.01151 A14 1.73392 0.00001 0.00000 -0.00011 -0.00011 1.73380 A15 2.08249 -0.00001 0.00000 0.00017 0.00017 2.08266 A16 2.45649 -0.00000 0.00000 -0.00022 -0.00022 2.45626 A17 2.40229 -0.00002 0.00000 0.00008 0.00008 2.40237 A18 2.10044 0.00001 0.00000 0.00015 0.00015 2.10060 A19 2.10121 -0.00001 0.00000 -0.00013 -0.00013 2.10108 A20 2.08136 -0.00000 0.00000 -0.00002 -0.00002 2.08133 A21 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A22 2.08644 -0.00000 0.00000 0.00009 0.00009 2.08653 A23 2.09757 0.00000 0.00000 -0.00009 -0.00009 2.09748 A24 2.09764 0.00000 0.00000 0.00002 0.00002 2.09766 A25 2.08924 0.00000 0.00000 -0.00001 -0.00001 2.08923 A26 2.09630 -0.00000 0.00000 -0.00001 -0.00001 2.09629 A27 2.09209 0.00000 0.00000 -0.00000 -0.00000 2.09209 A28 2.09567 -0.00000 0.00000 -0.00000 -0.00000 2.09567 A29 2.09543 -0.00000 0.00000 0.00001 0.00001 2.09543 A30 2.09980 0.00000 0.00000 -0.00001 -0.00001 2.09979 A31 2.09597 -0.00000 0.00000 0.00001 0.00001 2.09598 A32 2.08739 -0.00000 0.00000 0.00000 0.00000 2.08740 A33 2.09622 0.00000 0.00000 0.00003 0.00003 2.09624 A34 2.08286 0.00000 0.00000 -0.00001 -0.00001 2.08284 A35 2.10410 -0.00000 0.00000 -0.00001 -0.00001 2.10408 A36 1.94489 -0.00000 0.00000 -0.00065 -0.00065 1.94424 A37 2.19095 -0.00002 0.00000 -0.00092 -0.00092 2.19002 A38 2.09118 0.00000 0.00000 0.00001 0.00001 2.09119 A39 2.13025 0.00000 0.00000 0.00000 0.00000 2.13025 A40 2.06175 -0.00000 0.00000 -0.00001 -0.00001 2.06174 A41 2.11337 0.00000 0.00000 0.00000 0.00000 2.11338 A42 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A43 2.08729 -0.00000 0.00000 -0.00000 -0.00000 2.08729 A44 2.09735 0.00000 0.00000 0.00000 0.00000 2.09736 A45 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08951 A46 2.09631 0.00000 0.00000 0.00000 0.00000 2.09632 A47 2.08337 -0.00000 0.00000 -0.00000 -0.00000 2.08336 A48 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A49 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A50 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A51 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A52 2.08745 -0.00000 0.00000 0.00000 0.00000 2.08745 A53 2.10859 0.00000 0.00000 0.00001 0.00001 2.10860 A54 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A55 2.08557 -0.00000 0.00000 -0.00001 -0.00001 2.08557 D1 -0.21904 -0.00000 0.00000 0.00045 0.00045 -0.21859 D2 1.89811 -0.00000 0.00000 0.00039 0.00039 1.89849 D3 -2.35400 -0.00000 0.00000 0.00039 0.00039 -2.35362 D4 0.05970 0.00000 0.00000 -0.00019 -0.00019 0.05951 D5 0.20088 0.00000 0.00000 -0.00040 -0.00040 0.20048 D6 1.85635 0.00001 0.00000 -0.00031 -0.00031 1.85604 D7 -1.71519 0.00001 0.00000 -0.00038 -0.00038 -1.71558 D8 -1.50907 -0.00000 0.00000 -0.00017 -0.00017 -1.50924 D9 0.14641 0.00001 0.00000 -0.00009 -0.00009 0.14632 D10 2.85805 -0.00000 0.00000 -0.00016 -0.00016 2.85789 D11 1.90023 0.00000 0.00000 -0.00012 -0.00012 1.90012 D12 -2.72748 0.00001 0.00000 -0.00003 -0.00003 -2.72751 D13 -0.01584 0.00001 0.00000 -0.00010 -0.00010 -0.01594 D14 -0.21366 -0.00000 0.00000 0.00040 0.00040 -0.21326 D15 3.05064 0.00001 0.00000 0.00140 0.00140 3.05204 D16 -2.26624 0.00000 0.00000 0.00053 0.00053 -2.26571 D17 0.99806 0.00001 0.00000 0.00153 0.00153 0.99959 D18 1.99729 -0.00000 0.00000 0.00043 0.00043 1.99772 D19 -1.02159 0.00000 0.00000 0.00143 0.00143 -1.02016 D20 -2.09264 -0.00001 0.00000 -0.00073 -0.00073 -2.09337 D21 -0.33482 -0.00001 0.00000 -0.00067 -0.00067 -0.33549 D22 1.44496 -0.00001 0.00000 -0.00066 -0.00066 1.44431 D23 -2.59657 -0.00000 0.00000 -0.00003 -0.00003 -2.59660 D24 0.54236 -0.00000 0.00000 -0.00003 -0.00003 0.54232 D25 1.78207 0.00001 0.00000 -0.00005 -0.00005 1.78202 D26 -1.36218 0.00001 0.00000 -0.00005 -0.00005 -1.36224 D27 0.12273 -0.00001 0.00000 -0.00016 -0.00016 0.12257 D28 -3.02153 -0.00001 0.00000 -0.00016 -0.00016 -3.02169 D29 0.06013 -0.00000 0.00000 -0.00005 -0.00005 0.06009 D30 3.03225 -0.00001 0.00000 -0.00137 -0.00137 3.03088 D31 -0.98274 -0.00000 0.00000 -0.00126 -0.00126 -0.98400 D32 2.13857 -0.00000 0.00000 -0.00129 -0.00129 2.13727 D33 2.35091 0.00001 0.00000 0.00026 0.00026 2.35117 D34 -0.81097 0.00001 0.00000 0.00023 0.00023 -0.81074 D35 3.13471 -0.00000 0.00000 -0.00005 -0.00005 3.13466 D36 -0.01796 -0.00000 0.00000 -0.00004 -0.00004 -0.01800 D37 0.01317 -0.00000 0.00000 -0.00002 -0.00002 0.01316 D38 -3.13949 0.00000 0.00000 -0.00001 -0.00001 -3.13950 D39 -3.14060 0.00000 0.00000 0.00004 0.00004 -3.14056 D40 0.00626 0.00000 0.00000 0.00004 0.00004 0.00630 D41 -0.01908 0.00000 0.00000 0.00002 0.00002 -0.01906 D42 3.12778 0.00000 0.00000 0.00001 0.00001 3.12780 D43 -0.00230 0.00000 0.00000 0.00002 0.00002 -0.00227 D44 3.13501 0.00000 0.00000 0.00001 0.00001 3.13502 D45 -3.13274 0.00000 0.00000 0.00001 0.00001 -3.13273 D46 0.00457 -0.00000 0.00000 0.00000 0.00000 0.00457 D47 0.62045 0.00000 0.00000 -0.00008 -0.00008 0.62037 D48 -2.53221 0.00000 0.00000 -0.00006 -0.00006 -2.53227 D49 -0.00283 -0.00000 0.00000 -0.00003 -0.00003 -0.00286 D50 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14132 D51 -3.14012 -0.00000 0.00000 -0.00002 -0.00002 -3.14014 D52 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D53 -0.00312 0.00000 0.00000 0.00002 0.00002 -0.00310 D54 -3.13843 0.00000 0.00000 0.00001 0.00001 -3.13842 D55 3.13590 0.00000 0.00000 0.00001 0.00001 3.13591 D56 0.00059 -0.00000 0.00000 -0.00001 -0.00001 0.00058 D57 0.01415 -0.00000 0.00000 -0.00002 -0.00002 0.01413 D58 -3.13277 -0.00000 0.00000 -0.00002 -0.00002 -3.13279 D59 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D60 0.00257 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D61 -0.35517 0.00001 0.00000 0.00067 0.00067 -0.35450 D62 3.12249 0.00000 0.00000 -0.00001 -0.00001 3.12248 D63 -0.00905 0.00000 0.00000 -0.00000 -0.00000 -0.00905 D64 -0.01655 0.00000 0.00000 -0.00001 -0.00001 -0.01655 D65 3.13510 0.00000 0.00000 0.00000 0.00000 3.13511 D66 -3.12157 -0.00000 0.00000 0.00000 0.00000 -3.12157 D67 0.03447 -0.00000 0.00000 -0.00001 -0.00001 0.03446 D68 0.01740 -0.00000 0.00000 -0.00000 -0.00000 0.01740 D69 -3.10974 -0.00000 0.00000 -0.00002 -0.00002 -3.10975 D70 0.00595 0.00000 0.00000 0.00002 0.00002 0.00597 D71 -3.13521 0.00000 0.00000 0.00001 0.00001 -3.13521 D72 3.13746 0.00000 0.00000 0.00001 0.00001 3.13747 D73 -0.00371 0.00000 0.00000 -0.00000 -0.00000 -0.00371 D74 0.00419 -0.00000 0.00000 -0.00002 -0.00002 0.00416 D75 3.14001 -0.00000 0.00000 -0.00001 -0.00001 3.13999 D76 -3.13784 -0.00000 0.00000 -0.00001 -0.00001 -3.13785 D77 -0.00201 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D78 -0.00330 0.00000 0.00000 0.00002 0.00002 -0.00328 D79 3.13056 0.00000 0.00000 0.00001 0.00001 3.13057 D80 -3.13912 0.00000 0.00000 0.00001 0.00001 -3.13912 D81 -0.00527 0.00000 0.00000 0.00001 0.00001 -0.00526 D82 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00773 D83 3.11944 0.00000 0.00000 0.00001 0.00001 3.11946 D84 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D85 -0.01444 0.00000 0.00000 0.00001 0.00001 -0.01443 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004150 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-9.004999D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.040094 0.088089 0.085529 2 6 0 0.003314 0.036340 2.271371 3 6 0 1.349977 -0.002480 2.557037 4 6 0 2.168690 0.461577 0.542394 5 7 0 1.159069 0.330128 -0.115285 6 6 0 3.590989 0.638899 0.381510 7 6 0 4.275176 1.595611 1.141122 8 6 0 5.645356 1.759118 0.990790 9 6 0 6.348909 0.970755 0.085364 10 6 0 5.676324 0.013107 -0.669063 11 6 0 4.308248 -0.161531 -0.519780 12 1 0 3.782787 -0.910290 -1.098271 13 1 0 6.220963 -0.604644 -1.372894 14 1 0 7.418173 1.100098 -0.030656 15 1 0 6.164499 2.506280 1.578767 16 1 0 3.726562 2.214757 1.839743 17 1 0 1.800649 0.904391 2.947011 18 6 0 2.075788 -1.254303 2.871553 19 6 0 3.169339 -1.223994 3.743388 20 6 0 3.855828 -2.386824 4.074670 21 6 0 3.465854 -3.606662 3.533528 22 6 0 2.386264 -3.650118 2.654602 23 6 0 1.701970 -2.488292 2.323510 24 1 0 0.877213 -2.536314 1.622118 25 1 0 2.080309 -4.594294 2.219002 26 1 0 3.999733 -4.514203 3.788626 27 1 0 4.696399 -2.338620 4.757116 28 1 0 3.479158 -0.277978 4.174008 29 1 0 -0.535636 0.972140 2.305706 30 1 0 -0.596143 -0.862082 2.248540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186885 0.000000 3 C 2.837049 1.377176 0.000000 4 C 2.286252 2.803398 2.223606 0.000000 5 N 1.239718 2.667997 2.699699 1.212088 0.000000 6 C 3.684530 4.099520 3.188482 1.442311 2.501276 7 C 4.691317 4.685893 3.621532 2.466128 3.590282 8 C 5.994679 6.036596 4.899657 3.737897 4.836547 9 C 6.449687 6.776307 5.660890 4.235843 5.233078 10 C 5.766495 6.389815 5.396780 3.737947 4.562101 11 C 4.397362 5.134407 4.271237 2.468640 3.212892 12 H 4.124629 5.151215 4.483744 2.679386 3.064114 13 H 6.465888 7.235377 6.287564 4.607176 5.298882 14 H 7.527510 7.836520 6.688410 5.319132 6.306854 15 H 6.824543 6.673868 5.516386 4.606666 5.714874 16 H 4.667728 4.335248 3.328484 2.680246 3.737109 17 H 3.498966 2.107230 1.085173 2.472594 3.181047 18 C 3.747118 2.514185 1.480805 2.894452 3.503140 19 C 5.040035 3.712007 2.491908 3.753507 4.620156 20 C 6.100545 4.895455 3.777247 4.841157 5.675391 21 C 6.150736 5.182055 4.291923 5.213452 5.842380 22 C 5.144078 4.406279 3.793241 4.627613 5.002064 23 C 3.831590 3.043340 2.521447 3.477345 3.766424 24 H 3.176483 2.793524 2.741878 3.438178 3.363704 25 H 5.565296 5.075374 4.661803 5.327350 5.526980 26 H 7.156410 6.243466 5.375282 6.216842 6.839403 27 H 7.081455 5.817596 4.636426 5.656351 6.585986 28 H 5.406921 3.974961 2.687733 3.931016 4.914330 29 H 2.440551 1.080448 2.137426 3.268535 3.024136 30 H 2.427062 1.080293 2.149761 3.508178 3.176445 6 7 8 9 10 6 C 0.000000 7 C 1.400150 0.000000 8 C 2.417961 1.388066 0.000000 9 C 2.793556 2.409448 1.391510 0.000000 10 C 2.417425 2.782859 2.409279 1.392343 0.000000 11 C 1.402666 2.418106 2.785421 2.410927 1.387233 12 H 2.150936 3.396596 3.867696 3.394746 2.149968 13 H 3.397219 3.866198 3.392005 2.150527 1.083340 14 H 3.876845 3.390727 2.149544 1.083289 2.150151 15 H 3.397572 2.142521 1.083272 2.149907 3.392192 16 H 2.151314 1.082770 2.147114 3.391474 3.865610 17 H 3.139681 3.140430 4.397628 5.374021 5.375057 18 C 3.475681 3.994209 5.035850 5.565366 5.206357 19 C 3.866573 3.993099 4.754621 5.320501 5.223516 20 C 4.781692 4.964005 5.468233 5.779564 5.619332 21 C 5.289203 5.782927 6.325136 6.415184 5.970819 22 C 5.001398 5.777221 6.530680 6.607269 5.940578 23 C 4.137521 4.969677 5.947010 6.210342 5.568481 24 H 4.357255 5.371248 6.448604 6.678369 5.897502 25 H 5.748464 6.655388 7.388092 7.330971 6.519232 26 H 6.191120 6.664455 7.063322 7.022645 6.571034 27 H 5.406800 5.360132 5.645989 5.958861 5.994523 28 H 3.903359 3.652722 4.356037 5.148963 5.326125 29 H 4.565371 4.988876 6.368124 7.233732 6.953951 30 H 4.823984 5.567439 6.885415 7.501492 6.972963 11 12 13 14 15 11 C 0.000000 12 H 1.082313 0.000000 13 H 2.140708 2.472557 0.000000 14 H 3.391546 4.289230 2.478116 0.000000 15 H 3.868693 4.950963 4.288746 2.477759 0.000000 16 H 3.398890 4.289639 4.948949 4.285890 2.469136 17 H 4.409408 4.856567 6.362227 6.360926 4.845754 18 C 4.204660 4.334938 5.968237 6.519747 5.703581 19 C 4.538782 4.890439 5.989353 6.139821 5.250859 20 C 5.124996 5.380038 6.200483 6.457758 5.958353 21 C 5.385894 5.368839 6.377751 7.104774 6.962172 22 C 5.093227 4.851906 6.340390 7.422619 7.302994 23 C 4.504531 4.304471 6.134560 7.147980 6.739033 24 H 4.690344 4.299632 6.423170 7.664158 7.306506 25 H 5.666924 5.241623 6.779678 8.122798 8.216366 26 H 6.132152 6.075937 6.845422 7.602172 7.671823 27 H 5.721539 6.095931 6.550419 6.492734 5.977481 28 H 4.767871 5.318734 6.196154 5.924030 4.658158 29 H 5.721171 5.812003 7.853023 8.290841 6.911862 30 H 5.675158 5.511669 7.723600 8.560032 7.582925 16 17 18 19 20 16 H 0.000000 17 H 2.579194 0.000000 18 C 3.977947 2.177465 0.000000 19 C 3.969808 2.652838 1.398881 0.000000 20 C 5.117241 4.040727 2.428711 1.390391 0.000000 21 C 6.068426 4.844224 2.811421 2.410201 1.390295 22 C 6.071009 4.601304 2.425571 2.772136 2.402524 23 C 5.143119 3.450911 1.401007 2.401598 2.777762 24 H 5.544260 3.800859 2.154349 3.387596 3.861283 25 H 7.015494 5.553714 3.403143 3.855990 3.386576 26 H 7.010825 5.908083 3.894808 3.393681 2.151341 27 H 5.494078 4.709455 3.405686 2.145215 1.083798 28 H 3.423993 2.391842 2.149197 1.084605 2.144523 29 H 4.464028 2.423652 3.478041 4.540570 5.804897 30 H 5.321638 3.058252 2.771498 4.067482 5.047736 21 22 23 24 25 21 C 0.000000 22 C 1.392808 0.000000 23 C 2.413749 1.388424 0.000000 24 H 3.391194 2.140986 1.083734 0.000000 25 H 2.150147 1.083893 2.142267 2.457436 0.000000 26 H 1.083389 2.153121 3.395673 4.284382 2.480791 27 H 2.149266 3.387819 3.861535 4.945046 4.286493 28 H 3.389768 3.856726 3.386477 4.287463 4.940588 29 H 6.203620 5.479462 4.120897 3.843525 6.151087 30 H 5.067912 4.102778 2.816292 2.316513 4.592784 26 27 28 29 30 26 H 0.000000 27 H 2.481225 0.000000 28 H 4.285454 2.463318 0.000000 29 H 7.271078 6.659185 4.601295 0.000000 30 H 6.068931 6.040209 4.544963 1.836111 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.757307 3.240390 0.694031 2 6 0 1.906618 2.288444 -0.904515 3 6 0 1.242990 1.097821 -1.101062 4 6 0 -0.592073 1.496563 0.089724 5 7 0 -0.233511 2.495527 0.675096 6 6 0 -1.662765 0.530215 0.082504 7 6 0 -2.246811 0.130256 -1.125528 8 6 0 -3.271562 -0.806003 -1.131096 9 6 0 -3.723621 -1.355656 0.064657 10 6 0 -3.143512 -0.967350 1.269361 11 6 0 -2.114130 -0.037511 1.283100 12 1 0 -1.654853 0.261119 2.216526 13 1 0 -3.490644 -1.395142 2.202163 14 1 0 -4.523655 -2.086011 0.058183 15 1 0 -3.721014 -1.104305 -2.070505 16 1 0 -1.900756 0.563947 -2.055339 17 1 0 0.639150 1.008771 -1.998306 18 6 0 1.686872 -0.184617 -0.508522 19 6 0 1.447439 -1.384192 -1.187168 20 6 0 1.872658 -2.601082 -0.666057 21 6 0 2.541952 -2.644026 0.551777 22 6 0 2.776663 -1.458639 1.244367 23 6 0 2.350766 -0.244016 0.723767 24 1 0 2.523019 0.666879 1.285087 25 1 0 3.288479 -1.481809 2.199527 26 1 0 2.873185 -3.590858 0.961074 27 1 0 1.680547 -3.516543 -1.213453 28 1 0 0.929540 -1.361154 -2.139858 29 1 0 1.713822 3.134112 -1.548752 30 1 0 2.790407 2.347960 -0.286123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5786082 0.3981213 0.2901506 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.8954231380 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000061 0.000031 0.000183 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) = -709.468007503 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0042 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 8 -0.000022206 -0.000023724 0.000034856 2 6 -0.000005740 0.000005652 -0.000042249 3 6 0.000047937 -0.000010073 0.000003812 4 6 -0.000012933 0.000021353 -0.000015819 5 7 0.000024642 0.000005772 -0.000019223 6 6 -0.000001104 -0.000009294 0.000009659 7 6 0.000004280 0.000000746 0.000002181 8 6 0.000000042 -0.000000528 0.000000114 9 6 -0.000000119 0.000000134 0.000001201 10 6 -0.000000467 0.000000103 -0.000000346 11 6 0.000000273 0.000000342 -0.000004580 12 1 -0.000000074 0.000000939 -0.000000262 13 1 0.000000160 0.000000557 0.000000067 14 1 0.000000151 0.000000355 0.000000467 15 1 -0.000000056 0.000000040 0.000000688 16 1 0.000010275 -0.000004799 0.000000681 17 1 -0.000037630 0.000011065 0.000029450 18 6 -0.000006104 0.000000703 -0.000007714 19 6 0.000002486 -0.000001009 -0.000000709 20 6 0.000000919 0.000000593 -0.000002264 21 6 -0.000001574 -0.000001282 0.000000819 22 6 0.000000864 -0.000000262 -0.000001037 23 6 -0.000000016 0.000000537 0.000001449 24 1 -0.000000905 -0.000000692 0.000000198 25 1 -0.000000306 0.000000002 -0.000000930 26 1 0.000000170 -0.000000308 -0.000001267 27 1 -0.000000507 -0.000000440 0.000000261 28 1 -0.000000120 -0.000000434 0.000000126 29 1 0.000002280 0.000001219 0.000004762 30 1 -0.000004619 0.000002731 0.000005609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047937 RMS 0.000011253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026228 RMS 0.000004706 Search for a saddle point. Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 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 --- -0.00553 0.00101 0.00249 0.00486 0.01376 Eigenvalues --- 0.01689 0.01781 0.01891 0.02002 0.02117 Eigenvalues --- 0.02144 0.02155 0.02171 0.02187 0.02198 Eigenvalues --- 0.02199 0.02203 0.02216 0.02217 0.02218 Eigenvalues --- 0.02222 0.02231 0.02238 0.02656 0.02811 Eigenvalues --- 0.04365 0.04878 0.05161 0.06028 0.07454 Eigenvalues --- 0.09053 0.10476 0.12126 0.12257 0.14813 Eigenvalues --- 0.15990 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16630 Eigenvalues --- 0.21456 0.21998 0.21999 0.22000 0.22183 Eigenvalues --- 0.23156 0.23455 0.23464 0.24953 0.33322 Eigenvalues --- 0.34146 0.34337 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35969 0.37755 0.40787 Eigenvalues --- 0.42222 0.42257 0.42446 0.45403 0.46099 Eigenvalues --- 0.46131 0.46492 0.47155 0.47194 0.47432 Eigenvalues --- 0.47868 0.48824 0.83999 0.97424 Eigenvectors required to have negative eigenvalues: R6 R1 R22 D33 D34 1 0.52299 0.27997 0.22479 0.19682 0.19243 A11 D10 D7 D2 D3 1 -0.17415 0.16895 0.16799 -0.16691 -0.16205 RFO step: Lambda0=3.769482748D-09 Lambda=-1.95385789D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182185 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13261 -0.00002 0.00000 -0.00030 -0.00030 4.13231 R2 2.34273 0.00003 0.00000 -0.00003 -0.00003 2.34270 R3 2.60249 0.00001 0.00000 0.00002 0.00002 2.60250 R4 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R5 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R6 4.20201 0.00001 0.00000 0.00063 0.00062 4.20263 R7 2.05068 0.00001 0.00000 0.00001 0.00001 2.05069 R8 2.79832 -0.00000 0.00000 -0.00002 -0.00002 2.79829 R9 2.29051 0.00000 0.00000 0.00001 0.00001 2.29053 R10 2.72557 0.00000 0.00000 0.00001 0.00001 2.72558 R11 2.64590 0.00000 0.00000 0.00000 0.00000 2.64590 R12 2.65066 0.00000 0.00000 0.00003 0.00003 2.65069 R13 2.62307 -0.00000 0.00000 0.00000 0.00000 2.62307 R14 2.04614 -0.00000 0.00000 -0.00003 -0.00003 2.04611 R15 2.62957 -0.00000 0.00000 -0.00001 -0.00001 2.62956 R16 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R17 2.63115 0.00000 0.00000 -0.00000 -0.00000 2.63114 R18 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R19 2.62149 -0.00000 0.00000 -0.00001 -0.00001 2.62148 R20 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R21 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 R22 4.87397 0.00001 0.00000 0.00089 0.00089 4.87486 R23 2.64350 0.00000 0.00000 0.00000 0.00000 2.64350 R24 2.64752 -0.00000 0.00000 0.00000 0.00000 2.64752 R25 2.62746 -0.00000 0.00000 -0.00000 -0.00000 2.62746 R26 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R27 2.62728 0.00000 0.00000 -0.00000 -0.00000 2.62727 R28 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R29 2.63202 -0.00000 0.00000 0.00000 0.00000 2.63203 R30 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R31 2.62374 0.00000 0.00000 -0.00000 -0.00000 2.62374 R32 2.04826 0.00000 0.00000 -0.00000 -0.00000 2.04826 R33 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 A1 1.71866 0.00001 0.00000 0.00011 0.00011 1.71877 A2 1.80021 0.00001 0.00000 0.00014 0.00014 1.80035 A3 1.57216 0.00000 0.00000 -0.00013 -0.00013 1.57204 A4 1.55834 -0.00001 0.00000 0.00012 0.00012 1.55845 A5 2.10086 -0.00000 0.00000 -0.00003 -0.00003 2.10083 A6 2.12181 0.00000 0.00000 -0.00000 -0.00000 2.12181 A7 2.03106 -0.00000 0.00000 -0.00000 -0.00000 2.03105 A8 1.73779 -0.00001 0.00000 -0.00008 -0.00008 1.73771 A9 2.04551 -0.00001 0.00000 -0.00017 -0.00017 2.04534 A10 2.14978 0.00000 0.00000 0.00001 0.00001 2.14979 A11 1.56908 0.00001 0.00000 0.00023 0.00023 1.56931 A12 1.76032 0.00000 0.00000 -0.00001 -0.00001 1.76031 A13 2.01151 0.00000 0.00000 0.00010 0.00010 2.01161 A14 1.73380 0.00001 0.00000 -0.00018 -0.00018 1.73362 A15 2.08266 -0.00001 0.00000 0.00036 0.00036 2.08302 A16 2.45626 0.00000 0.00000 -0.00034 -0.00034 2.45592 A17 2.40237 -0.00001 0.00000 0.00011 0.00011 2.40248 A18 2.10060 0.00001 0.00000 0.00019 0.00019 2.10078 A19 2.10108 -0.00001 0.00000 -0.00014 -0.00014 2.10094 A20 2.08133 -0.00000 0.00000 -0.00004 -0.00004 2.08129 A21 2.09912 -0.00000 0.00000 0.00001 0.00001 2.09913 A22 2.08653 -0.00000 0.00000 0.00007 0.00007 2.08660 A23 2.09748 0.00000 0.00000 -0.00008 -0.00007 2.09741 A24 2.09766 0.00000 0.00000 0.00002 0.00002 2.09768 A25 2.08923 -0.00000 0.00000 -0.00001 -0.00001 2.08922 A26 2.09629 -0.00000 0.00000 -0.00001 -0.00001 2.09628 A27 2.09209 0.00000 0.00000 -0.00002 -0.00002 2.09207 A28 2.09567 -0.00000 0.00000 0.00001 0.00001 2.09567 A29 2.09543 -0.00000 0.00000 0.00001 0.00001 2.09544 A30 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A31 2.09598 -0.00000 0.00000 0.00000 0.00000 2.09599 A32 2.08740 0.00000 0.00000 -0.00001 -0.00001 2.08739 A33 2.09624 0.00000 0.00000 0.00003 0.00003 2.09627 A34 2.08284 -0.00000 0.00000 -0.00002 -0.00002 2.08283 A35 2.10408 0.00000 0.00000 -0.00001 -0.00001 2.10407 A36 1.94424 0.00000 0.00000 0.00117 0.00117 1.94541 A37 2.19002 -0.00001 0.00000 -0.00103 -0.00103 2.18899 A38 2.09119 -0.00000 0.00000 0.00001 0.00001 2.09120 A39 2.13025 0.00000 0.00000 -0.00001 -0.00001 2.13024 A40 2.06174 -0.00000 0.00000 -0.00001 -0.00001 2.06174 A41 2.11338 0.00000 0.00000 0.00000 0.00000 2.11338 A42 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A43 2.08729 -0.00000 0.00000 -0.00001 -0.00001 2.08728 A44 2.09736 0.00000 0.00000 0.00000 0.00000 2.09736 A45 2.08951 -0.00000 0.00000 -0.00000 -0.00000 2.08951 A46 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A47 2.08336 -0.00000 0.00000 -0.00000 -0.00000 2.08336 A48 2.10030 0.00000 0.00000 0.00000 0.00000 2.10031 A49 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A50 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A51 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A52 2.08745 -0.00000 0.00000 -0.00000 -0.00000 2.08745 A53 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A54 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A55 2.08557 -0.00000 0.00000 -0.00000 -0.00000 2.08557 D1 -0.21859 -0.00000 0.00000 0.00036 0.00036 -0.21823 D2 1.89849 -0.00000 0.00000 0.00032 0.00032 1.89881 D3 -2.35362 -0.00000 0.00000 0.00031 0.00031 -2.35330 D4 0.05951 0.00000 0.00000 -0.00011 -0.00011 0.05940 D5 0.20048 0.00000 0.00000 -0.00034 -0.00034 0.20014 D6 1.85604 0.00001 0.00000 -0.00015 -0.00016 1.85589 D7 -1.71558 0.00001 0.00000 -0.00028 -0.00028 -1.71586 D8 -1.50924 -0.00001 0.00000 -0.00027 -0.00027 -1.50951 D9 0.14632 0.00000 0.00000 -0.00008 -0.00008 0.14624 D10 2.85789 -0.00000 0.00000 -0.00021 -0.00021 2.85768 D11 1.90012 0.00000 0.00000 -0.00011 -0.00011 1.90001 D12 -2.72751 0.00001 0.00000 0.00008 0.00008 -2.72743 D13 -0.01594 0.00001 0.00000 -0.00005 -0.00005 -0.01599 D14 -0.21326 -0.00000 0.00000 0.00038 0.00038 -0.21288 D15 3.05204 0.00000 0.00000 0.00138 0.00138 3.05342 D16 -2.26571 0.00000 0.00000 0.00052 0.00052 -2.26519 D17 0.99959 0.00001 0.00000 0.00152 0.00152 1.00111 D18 1.99772 -0.00000 0.00000 0.00037 0.00037 1.99809 D19 -1.02016 0.00000 0.00000 0.00136 0.00136 -1.01880 D20 -2.09337 -0.00001 0.00000 -0.00275 -0.00275 -2.09612 D21 -0.33549 -0.00001 0.00000 -0.00273 -0.00273 -0.33822 D22 1.44431 -0.00000 0.00000 -0.00262 -0.00262 1.44169 D23 -2.59660 -0.00000 0.00000 0.00010 0.00010 -2.59650 D24 0.54232 -0.00000 0.00000 0.00007 0.00007 0.54239 D25 1.78202 0.00001 0.00000 0.00020 0.00020 1.78222 D26 -1.36224 0.00001 0.00000 0.00017 0.00017 -1.36207 D27 0.12257 -0.00001 0.00000 -0.00008 -0.00008 0.12249 D28 -3.02169 -0.00001 0.00000 -0.00012 -0.00012 -3.02180 D29 0.06009 0.00000 0.00000 -0.00009 -0.00009 0.05999 D30 3.03088 -0.00001 0.00000 -0.00137 -0.00137 3.02951 D31 -0.98400 0.00000 0.00000 0.00117 0.00117 -0.98283 D32 2.13727 0.00000 0.00000 0.00129 0.00129 2.13856 D33 2.35117 0.00001 0.00000 0.00267 0.00267 2.35384 D34 -0.81074 0.00001 0.00000 0.00278 0.00278 -0.80796 D35 3.13466 0.00000 0.00000 0.00009 0.00009 3.13475 D36 -0.01800 0.00000 0.00000 0.00017 0.00017 -0.01783 D37 0.01316 0.00000 0.00000 -0.00002 -0.00002 0.01313 D38 -3.13950 0.00000 0.00000 0.00005 0.00005 -3.13945 D39 -3.14056 -0.00000 0.00000 -0.00009 -0.00009 -3.14065 D40 0.00630 -0.00000 0.00000 -0.00007 -0.00007 0.00623 D41 -0.01906 -0.00000 0.00000 0.00002 0.00002 -0.01904 D42 3.12780 0.00000 0.00000 0.00005 0.00005 3.12785 D43 -0.00227 -0.00000 0.00000 0.00001 0.00001 -0.00227 D44 3.13502 -0.00000 0.00000 0.00003 0.00003 3.13506 D45 -3.13273 -0.00000 0.00000 -0.00007 -0.00007 -3.13280 D46 0.00457 -0.00000 0.00000 -0.00004 -0.00004 0.00452 D47 0.62037 0.00000 0.00000 -0.00161 -0.00162 0.61876 D48 -2.53227 0.00000 0.00000 -0.00154 -0.00154 -2.53381 D49 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D50 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D51 -3.14014 -0.00000 0.00000 -0.00002 -0.00002 -3.14016 D52 0.00404 -0.00000 0.00000 -0.00002 -0.00002 0.00401 D53 -0.00310 -0.00000 0.00000 0.00000 0.00000 -0.00310 D54 -3.13842 -0.00000 0.00000 -0.00001 -0.00001 -3.13844 D55 3.13591 0.00000 0.00000 0.00000 0.00000 3.13591 D56 0.00058 -0.00000 0.00000 -0.00001 -0.00001 0.00057 D57 0.01413 0.00000 0.00000 -0.00001 -0.00001 0.01412 D58 -3.13279 -0.00000 0.00000 -0.00004 -0.00004 -3.13283 D59 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13370 D60 0.00257 -0.00000 0.00000 -0.00003 -0.00003 0.00254 D61 -0.35450 0.00001 0.00000 0.00461 0.00461 -0.34989 D62 3.12248 0.00000 0.00000 -0.00001 -0.00001 3.12247 D63 -0.00905 0.00000 0.00000 0.00000 0.00000 -0.00905 D64 -0.01655 0.00000 0.00000 0.00002 0.00002 -0.01654 D65 3.13511 -0.00000 0.00000 0.00003 0.00003 3.13514 D66 -3.12157 -0.00000 0.00000 0.00002 0.00002 -3.12155 D67 0.03446 -0.00000 0.00000 0.00001 0.00001 0.03447 D68 0.01740 -0.00000 0.00000 -0.00001 -0.00001 0.01739 D69 -3.10975 -0.00000 0.00000 -0.00003 -0.00003 -3.10978 D70 0.00597 -0.00000 0.00000 -0.00002 -0.00002 0.00595 D71 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13521 D72 3.13747 -0.00000 0.00000 -0.00003 -0.00003 3.13743 D73 -0.00371 0.00000 0.00000 -0.00001 -0.00001 -0.00372 D74 0.00416 0.00000 0.00000 0.00001 0.00001 0.00418 D75 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D76 -3.13785 -0.00000 0.00000 -0.00001 -0.00001 -3.13786 D77 -0.00202 -0.00000 0.00000 -0.00002 -0.00002 -0.00204 D78 -0.00328 -0.00000 0.00000 -0.00001 -0.00001 -0.00329 D79 3.13057 -0.00000 0.00000 -0.00000 -0.00000 3.13057 D80 -3.13912 0.00000 0.00000 0.00001 0.00001 -3.13911 D81 -0.00526 0.00000 0.00000 0.00001 0.00001 -0.00525 D82 -0.00773 0.00000 0.00000 0.00001 0.00001 -0.00772 D83 3.11946 0.00000 0.00000 0.00002 0.00002 3.11948 D84 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D85 -0.01443 0.00000 0.00000 0.00001 0.00001 -0.01441 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007366 0.001800 NO RMS Displacement 0.001822 0.001200 NO Predicted change in Energy=-9.577684D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.039953 0.088201 0.084986 2 6 0 0.002532 0.035513 2.270663 3 6 0 1.349066 -0.002489 2.557096 4 6 0 2.168601 0.462379 0.542610 5 7 0 1.159175 0.330738 -0.115343 6 6 0 3.590977 0.639030 0.381626 7 6 0 4.276242 1.593901 1.142584 8 6 0 5.646474 1.756654 0.991894 9 6 0 6.349038 0.969378 0.084766 10 6 0 5.675391 0.013561 -0.671028 11 6 0 4.307263 -0.160324 -0.521417 12 1 0 3.780984 -0.907653 -1.101012 13 1 0 6.219237 -0.603352 -1.376208 14 1 0 7.418344 1.098139 -0.031518 15 1 0 6.166441 2.502383 1.580962 16 1 0 3.728503 2.212212 1.842606 17 1 0 1.798739 0.904661 2.947586 18 6 0 2.075514 -1.253875 2.871818 19 6 0 3.168474 -1.223032 3.744376 20 6 0 3.855516 -2.385477 4.075861 21 6 0 3.466693 -3.605460 3.534221 22 6 0 2.387705 -3.649445 2.654584 23 6 0 1.702862 -2.488002 2.323287 24 1 0 0.878581 -2.536426 1.621363 25 1 0 2.082650 -4.593732 2.218593 26 1 0 4.001007 -4.512701 3.789474 27 1 0 4.695608 -2.336860 4.758869 28 1 0 3.477379 -0.276907 4.175414 29 1 0 -0.537052 0.970944 2.305044 30 1 0 -0.596324 -0.863300 2.247297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186725 0.000000 3 C 2.837063 1.377186 0.000000 4 C 2.286293 2.803611 2.223937 0.000000 5 N 1.239703 2.667959 2.699821 1.212094 0.000000 6 C 3.684435 4.099955 3.189104 1.442316 2.501136 7 C 4.692034 4.686762 3.621832 2.466265 3.590831 8 C 5.995137 6.037520 4.900220 3.737995 4.836844 9 C 6.449471 6.777049 5.661861 4.235886 5.232837 10 C 5.765612 6.390255 5.397975 3.737905 4.561315 11 C 4.396337 5.134664 4.272363 2.468560 3.211930 12 H 4.122848 5.151161 4.485009 2.679228 3.062521 13 H 6.464580 7.235692 6.288918 4.607092 5.297786 14 H 7.527266 7.837313 6.689428 5.319174 6.306593 15 H 6.825360 6.674946 5.516731 4.606791 5.715436 16 H 4.669251 4.336371 3.328230 2.680522 3.738309 17 H 3.498838 2.107131 1.085177 2.473120 3.181189 18 C 3.747373 2.514192 1.480792 2.894720 3.503400 19 C 5.040285 3.712001 2.491908 3.753887 4.620489 20 C 6.100889 4.895448 3.777244 4.841470 5.675762 21 C 6.151173 5.182053 4.291914 5.213645 5.842741 22 C 5.144545 4.406285 3.793226 4.627692 5.002363 23 C 3.831999 3.043356 2.521431 3.477423 3.766670 24 H 3.176921 2.793550 2.741859 3.438123 3.363853 25 H 5.565808 5.075382 4.661785 5.327341 5.527248 26 H 7.156877 6.243463 5.375273 6.217014 6.839774 27 H 7.081782 5.817583 4.636425 5.656708 6.586378 28 H 5.407081 3.974952 2.687745 3.931502 4.914661 29 H 2.440286 1.080447 2.137415 3.268848 3.024123 30 H 2.427033 1.080295 2.149770 3.508303 3.176408 6 7 8 9 10 6 C 0.000000 7 C 1.400151 0.000000 8 C 2.417970 1.388067 0.000000 9 C 2.793592 2.409459 1.391504 0.000000 10 C 2.417452 2.782855 2.409258 1.392341 0.000000 11 C 1.402683 2.418092 2.785391 2.410919 1.387225 12 H 2.150941 3.396583 3.867666 3.394734 2.149953 13 H 3.397241 3.866195 3.391990 2.150528 1.083341 14 H 3.876881 3.390737 2.149544 1.083289 2.150155 15 H 3.397574 2.142514 1.083272 2.149895 3.392172 16 H 2.151343 1.082755 2.147057 3.391437 3.865592 17 H 3.141151 3.141832 4.399510 5.376351 5.377440 18 C 3.475741 3.992904 5.034794 5.565386 5.207424 19 C 3.867025 3.991439 4.753438 5.321222 5.225858 20 C 4.781736 4.961509 5.465860 5.779407 5.621413 21 C 5.288668 5.780022 6.321957 6.413720 5.971582 22 C 5.000522 5.774547 6.527635 6.605275 5.940218 23 C 4.136829 4.967723 5.944895 6.208978 5.568189 24 H 4.356324 5.369630 6.446671 6.676653 5.896344 25 H 5.747286 6.652551 7.384648 7.328266 6.518040 26 H 6.190468 6.661259 7.059662 7.020777 6.571658 27 H 5.407069 5.357636 5.643678 5.959219 5.997353 28 H 3.904443 3.651871 4.356046 5.151025 5.329506 29 H 4.566216 4.990711 6.370062 7.235183 6.954713 30 H 4.824024 5.567775 6.885689 7.501553 6.972798 11 12 13 14 15 11 C 0.000000 12 H 1.082313 0.000000 13 H 2.140697 2.472531 0.000000 14 H 3.391541 4.289219 2.478128 0.000000 15 H 3.868663 4.950933 4.288733 2.477752 0.000000 16 H 3.398896 4.289662 4.948931 4.285840 2.469048 17 H 4.411447 4.858490 6.364754 6.363368 4.847391 18 C 4.206019 4.337266 5.969870 6.519751 5.701883 19 C 4.541275 4.894122 5.992624 6.140571 5.248513 20 C 5.127411 5.384193 6.203886 6.457544 5.954499 21 C 5.387367 5.372368 6.379770 7.103090 6.957701 22 C 5.093687 4.854189 6.340868 7.420379 7.299075 23 C 4.504811 4.306033 6.134803 7.146484 6.736358 24 H 4.689693 4.299787 6.422212 7.662282 7.304292 25 H 5.666715 5.243214 6.779165 8.119730 8.212111 26 H 6.133576 6.079609 6.847469 7.599980 7.666683 27 H 5.724469 6.100605 6.554820 6.493098 5.973333 28 H 4.771008 5.322658 6.200391 5.926232 4.656897 29 H 5.721542 5.811693 7.853500 8.292408 6.914219 30 H 5.674955 5.511258 7.723291 8.560089 7.583324 16 17 18 19 20 16 H 0.000000 17 H 2.579663 0.000000 18 C 3.975602 2.177527 0.000000 19 C 3.966266 2.652947 1.398882 0.000000 20 C 5.112954 4.040834 2.428713 1.390391 0.000000 21 C 6.064274 4.844316 2.811424 2.410200 1.390294 22 C 6.067624 4.601370 2.425573 2.772134 2.402523 23 C 5.140650 3.450957 1.401008 2.401596 2.777760 24 H 5.542613 3.800873 2.154350 3.387595 3.861281 25 H 7.012208 5.553769 3.403145 3.855988 3.386575 26 H 7.006354 5.908178 3.894811 3.393680 2.151341 27 H 5.489438 4.709570 3.405687 2.145214 1.083798 28 H 3.420639 2.391965 2.149198 1.084605 2.144519 29 H 4.466493 2.423463 3.478011 4.540499 5.804826 30 H 5.322281 3.058172 2.771515 4.067475 5.047727 21 22 23 24 25 21 C 0.000000 22 C 1.392808 0.000000 23 C 2.413747 1.388422 0.000000 24 H 3.391192 2.140983 1.083735 0.000000 25 H 2.150147 1.083893 2.142265 2.457432 0.000000 26 H 1.083388 2.153121 3.395671 4.284380 2.480791 27 H 2.149265 3.387818 3.861532 4.945044 4.286493 28 H 3.389765 3.856724 3.386477 4.287464 4.940586 29 H 6.203574 5.479450 4.120904 3.843577 6.151091 30 H 5.067911 4.102793 2.816325 2.316569 4.592804 26 27 28 29 30 26 H 0.000000 27 H 2.481226 0.000000 28 H 4.285450 2.463312 0.000000 29 H 7.271029 6.659096 4.601204 0.000000 30 H 6.068928 6.040191 4.544947 1.836109 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.757324 3.240731 0.693093 2 6 0 1.908254 2.288031 -0.903619 3 6 0 1.244460 1.097627 -1.100989 4 6 0 -0.592011 1.497085 0.088004 5 7 0 -0.233669 2.496145 0.673361 6 6 0 -1.662629 0.530645 0.081277 7 6 0 -2.245052 0.127926 -1.126624 8 6 0 -3.269794 -0.808349 -1.131446 9 6 0 -3.723490 -1.355288 0.064924 10 6 0 -3.145022 -0.964232 1.269524 11 6 0 -2.115669 -0.034363 1.282543 12 1 0 -1.657696 0.266415 2.215921 13 1 0 -3.493424 -1.389888 2.202830 14 1 0 -4.523513 -2.085660 0.059017 15 1 0 -3.717946 -1.108805 -2.070788 16 1 0 -1.897752 0.559398 -2.056986 17 1 0 0.641778 1.008944 -1.999052 18 6 0 1.687209 -0.184980 -0.507998 19 6 0 1.448277 -1.384441 -1.187023 20 6 0 1.872495 -2.601490 -0.665469 21 6 0 2.540278 -2.644711 0.553183 22 6 0 2.774472 -1.459439 1.246145 23 6 0 2.349571 -0.244659 0.725103 24 1 0 2.521409 0.666149 1.286692 25 1 0 3.285105 -1.482821 2.201934 26 1 0 2.870725 -3.591667 0.962828 27 1 0 1.680803 -3.516856 -1.213170 28 1 0 0.931585 -1.361191 -2.140363 29 1 0 1.716607 3.133710 -1.548183 30 1 0 2.791319 2.347238 -0.284161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5784875 0.3981830 0.2901700 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.8922922844 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000251 0.000216 0.000104 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) = -709.468007695 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0042 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 8 -0.000020206 -0.000019220 0.000030696 2 6 -0.000001176 0.000008232 -0.000034960 3 6 0.000031896 -0.000000061 0.000008439 4 6 -0.000009861 0.000008383 -0.000015463 5 7 0.000023408 0.000004737 -0.000016466 6 6 0.000002764 -0.000000046 0.000008029 7 6 0.000000155 -0.000006387 0.000002087 8 6 0.000002424 -0.000001655 0.000001063 9 6 0.000001251 0.000003201 0.000002409 10 6 -0.000001901 -0.000002411 -0.000001903 11 6 0.000001119 0.000000461 -0.000005650 12 1 -0.000000321 0.000000543 0.000000174 13 1 0.000000074 0.000000322 0.000000192 14 1 0.000000111 0.000000390 0.000000463 15 1 -0.000000658 0.000000437 0.000000889 16 1 -0.000001885 -0.000001838 0.000003267 17 1 -0.000021222 0.000005159 0.000021188 18 6 -0.000004973 0.000000030 -0.000009255 19 6 0.000002485 -0.000000353 -0.000001158 20 6 -0.000000359 -0.000000011 -0.000000946 21 6 -0.000000197 -0.000001250 -0.000000477 22 6 0.000000198 -0.000000341 -0.000000244 23 6 0.000000368 0.000000813 0.000002209 24 1 -0.000000577 -0.000000650 -0.000000231 25 1 -0.000000181 -0.000000059 -0.000000931 26 1 0.000000109 -0.000000339 -0.000001133 27 1 -0.000000349 -0.000000508 0.000000037 28 1 -0.000000145 -0.000000256 -0.000000215 29 1 0.000001696 0.000000378 0.000006540 30 1 -0.000004045 0.000002300 0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034960 RMS 0.000008618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023576 RMS 0.000003945 Search for a saddle point. Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 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 --- -0.00548 0.00037 0.00229 0.00484 0.01354 Eigenvalues --- 0.01689 0.01780 0.01884 0.01995 0.02117 Eigenvalues --- 0.02143 0.02155 0.02171 0.02187 0.02198 Eigenvalues --- 0.02199 0.02203 0.02216 0.02217 0.02218 Eigenvalues --- 0.02222 0.02231 0.02238 0.02615 0.02803 Eigenvalues --- 0.04356 0.04874 0.05159 0.06022 0.07442 Eigenvalues --- 0.09024 0.10473 0.12124 0.12257 0.14813 Eigenvalues --- 0.15990 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16625 Eigenvalues --- 0.21451 0.21998 0.21999 0.22000 0.22176 Eigenvalues --- 0.23140 0.23454 0.23464 0.24953 0.33321 Eigenvalues --- 0.34145 0.34337 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35969 0.37755 0.40787 Eigenvalues --- 0.42222 0.42257 0.42446 0.45402 0.46099 Eigenvalues --- 0.46131 0.46492 0.47155 0.47193 0.47432 Eigenvalues --- 0.47868 0.48822 0.83983 0.97417 Eigenvectors required to have negative eigenvalues: R6 R22 R1 D20 A11 1 0.51932 0.28845 0.27808 0.18322 -0.17281 D10 D7 D2 D33 D3 1 0.16741 0.16633 -0.16459 0.16017 -0.15995 RFO step: Lambda0=6.643063861D-09 Lambda=-3.88774301D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00586034 RMS(Int)= 0.00001659 Iteration 2 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13231 -0.00002 0.00000 -0.00036 -0.00036 4.13195 R2 2.34270 0.00002 0.00000 -0.00004 -0.00004 2.34266 R3 2.60250 0.00001 0.00000 -0.00008 -0.00008 2.60243 R4 2.04175 -0.00000 0.00000 0.00001 0.00001 2.04176 R5 2.04146 0.00000 0.00000 -0.00000 -0.00000 2.04146 R6 4.20263 0.00001 0.00000 0.00288 0.00288 4.20551 R7 2.05069 -0.00000 0.00000 0.00000 -0.00000 2.05069 R8 2.79829 -0.00000 0.00000 -0.00013 -0.00013 2.79816 R9 2.29053 0.00000 0.00000 -0.00006 -0.00006 2.29046 R10 2.72558 0.00000 0.00000 -0.00010 -0.00010 2.72548 R11 2.64590 -0.00000 0.00000 -0.00002 -0.00002 2.64589 R12 2.65069 0.00000 0.00000 0.00011 0.00011 2.65080 R13 2.62307 0.00000 0.00000 -0.00000 -0.00000 2.62307 R14 2.04611 0.00000 0.00000 -0.00004 -0.00004 2.04607 R15 2.62956 0.00000 0.00000 -0.00003 -0.00003 2.62953 R16 2.04709 0.00000 0.00000 -0.00000 -0.00000 2.04709 R17 2.63114 0.00000 0.00000 0.00003 0.00003 2.63117 R18 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R19 2.62148 -0.00000 0.00000 -0.00005 -0.00005 2.62143 R20 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R21 2.04527 0.00000 0.00000 0.00000 0.00000 2.04528 R22 4.87486 -0.00000 0.00000 -0.01156 -0.01156 4.86329 R23 2.64350 0.00000 0.00000 0.00002 0.00002 2.64352 R24 2.64752 -0.00000 0.00000 0.00001 0.00001 2.64753 R25 2.62746 -0.00000 0.00000 -0.00001 -0.00001 2.62744 R26 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R27 2.62727 0.00000 0.00000 0.00000 0.00000 2.62728 R28 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R29 2.63203 -0.00000 0.00000 -0.00000 -0.00000 2.63202 R30 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R31 2.62374 0.00000 0.00000 -0.00001 -0.00001 2.62373 R32 2.04826 0.00000 0.00000 -0.00000 -0.00000 2.04826 R33 2.04796 0.00000 0.00000 -0.00000 -0.00000 2.04796 A1 1.71877 0.00001 0.00000 0.00016 0.00016 1.71893 A2 1.80035 0.00001 0.00000 0.00044 0.00044 1.80079 A3 1.57204 0.00000 0.00000 0.00025 0.00025 1.57229 A4 1.55845 -0.00001 0.00000 -0.00029 -0.00029 1.55816 A5 2.10083 -0.00000 0.00000 -0.00014 -0.00014 2.10069 A6 2.12181 0.00000 0.00000 0.00006 0.00006 2.12187 A7 2.03105 -0.00000 0.00000 -0.00002 -0.00002 2.03103 A8 1.73771 -0.00000 0.00000 -0.00063 -0.00063 1.73708 A9 2.04534 -0.00001 0.00000 -0.00015 -0.00015 2.04519 A10 2.14979 0.00000 0.00000 0.00014 0.00014 2.14993 A11 1.56931 0.00001 0.00000 -0.00000 -0.00001 1.56930 A12 1.76031 -0.00000 0.00000 0.00007 0.00007 1.76038 A13 2.01161 0.00000 0.00000 0.00025 0.00025 2.01186 A14 1.73362 0.00000 0.00000 -0.00065 -0.00065 1.73297 A15 2.08302 -0.00001 0.00000 0.00070 0.00069 2.08371 A16 2.45592 0.00001 0.00000 -0.00028 -0.00027 2.45565 A17 2.40248 -0.00001 0.00000 0.00042 0.00042 2.40290 A18 2.10078 0.00000 0.00000 0.00023 0.00021 2.10100 A19 2.10094 -0.00000 0.00000 -0.00015 -0.00014 2.10080 A20 2.08129 0.00000 0.00000 -0.00007 -0.00007 2.08122 A21 2.09913 -0.00000 0.00000 0.00003 0.00003 2.09916 A22 2.08660 0.00000 0.00000 0.00004 0.00003 2.08663 A23 2.09741 -0.00000 0.00000 -0.00006 -0.00006 2.09735 A24 2.09768 0.00000 0.00000 0.00004 0.00004 2.09772 A25 2.08922 -0.00000 0.00000 -0.00003 -0.00003 2.08919 A26 2.09628 0.00000 0.00000 -0.00001 -0.00001 2.09627 A27 2.09207 0.00000 0.00000 -0.00005 -0.00005 2.09202 A28 2.09567 -0.00000 0.00000 0.00003 0.00003 2.09570 A29 2.09544 -0.00000 0.00000 0.00002 0.00002 2.09546 A30 2.09979 -0.00000 0.00000 0.00003 0.00003 2.09983 A31 2.09599 0.00000 0.00000 0.00000 0.00000 2.09599 A32 2.08739 0.00000 0.00000 -0.00003 -0.00003 2.08736 A33 2.09627 -0.00000 0.00000 0.00002 0.00002 2.09629 A34 2.08283 -0.00000 0.00000 -0.00002 -0.00002 2.08281 A35 2.10407 0.00000 0.00000 -0.00000 0.00000 2.10407 A36 1.94541 0.00000 0.00000 0.00585 0.00584 1.95125 A37 2.18899 -0.00001 0.00000 -0.00046 -0.00049 2.18850 A38 2.09120 -0.00000 0.00000 0.00002 0.00002 2.09123 A39 2.13024 0.00000 0.00000 -0.00000 -0.00000 2.13024 A40 2.06174 -0.00000 0.00000 -0.00002 -0.00002 2.06172 A41 2.11338 0.00000 0.00000 0.00002 0.00002 2.11340 A42 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A43 2.08728 0.00000 0.00000 -0.00002 -0.00002 2.08726 A44 2.09736 0.00000 0.00000 -0.00001 -0.00001 2.09735 A45 2.08951 -0.00000 0.00000 0.00000 0.00000 2.08952 A46 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A47 2.08336 -0.00000 0.00000 -0.00000 -0.00000 2.08336 A48 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A49 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A50 2.10180 0.00000 0.00000 0.00001 0.00001 2.10181 A51 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A52 2.08745 -0.00000 0.00000 -0.00001 -0.00001 2.08744 A53 2.10860 0.00000 0.00000 0.00001 0.00001 2.10861 A54 2.08893 0.00000 0.00000 -0.00001 -0.00001 2.08892 A55 2.08557 -0.00000 0.00000 -0.00000 -0.00000 2.08557 D1 -0.21823 -0.00000 0.00000 -0.00108 -0.00108 -0.21931 D2 1.89881 -0.00000 0.00000 -0.00110 -0.00110 1.89771 D3 -2.35330 -0.00000 0.00000 -0.00112 -0.00112 -2.35442 D4 0.05940 0.00000 0.00000 0.00046 0.00046 0.05986 D5 0.20014 0.00000 0.00000 0.00081 0.00081 0.20095 D6 1.85589 0.00001 0.00000 0.00044 0.00044 1.85633 D7 -1.71586 0.00001 0.00000 0.00114 0.00114 -1.71472 D8 -1.50951 -0.00001 0.00000 0.00029 0.00029 -1.50922 D9 0.14624 0.00000 0.00000 -0.00008 -0.00008 0.14616 D10 2.85768 -0.00000 0.00000 0.00061 0.00061 2.85830 D11 1.90001 -0.00000 0.00000 0.00076 0.00076 1.90076 D12 -2.72743 0.00001 0.00000 0.00039 0.00039 -2.72704 D13 -0.01599 0.00000 0.00000 0.00109 0.00108 -0.01490 D14 -0.21288 -0.00000 0.00000 -0.00073 -0.00073 -0.21361 D15 3.05342 -0.00000 0.00000 0.00067 0.00067 3.05409 D16 -2.26519 0.00000 0.00000 -0.00052 -0.00053 -2.26571 D17 1.00111 0.00000 0.00000 0.00088 0.00088 1.00199 D18 1.99809 -0.00000 0.00000 -0.00079 -0.00079 1.99730 D19 -1.01880 -0.00000 0.00000 0.00062 0.00062 -1.01818 D20 -2.09612 -0.00001 0.00000 -0.00697 -0.00697 -2.10309 D21 -0.33822 -0.00001 0.00000 -0.00770 -0.00770 -0.34592 D22 1.44169 -0.00000 0.00000 -0.00759 -0.00760 1.43409 D23 -2.59650 -0.00000 0.00000 -0.00069 -0.00069 -2.59719 D24 0.54239 -0.00000 0.00000 -0.00070 -0.00070 0.54169 D25 1.78222 0.00000 0.00000 -0.00000 -0.00000 1.78222 D26 -1.36207 0.00000 0.00000 -0.00001 -0.00001 -1.36208 D27 0.12249 -0.00001 0.00000 -0.00009 -0.00009 0.12240 D28 -3.02180 -0.00001 0.00000 -0.00011 -0.00010 -3.02190 D29 0.05999 0.00000 0.00000 0.00000 0.00000 0.05999 D30 3.02951 -0.00000 0.00000 -0.00182 -0.00182 3.02769 D31 -0.98283 0.00000 0.00000 0.00786 0.00786 -0.97497 D32 2.13856 0.00000 0.00000 0.00820 0.00819 2.14675 D33 2.35384 0.00001 0.00000 0.01003 0.01003 2.36387 D34 -0.80796 0.00001 0.00000 0.01036 0.01036 -0.79760 D35 3.13475 0.00000 0.00000 0.00024 0.00023 3.13499 D36 -0.01783 -0.00000 0.00000 0.00043 0.00042 -0.01741 D37 0.01313 0.00000 0.00000 -0.00009 -0.00009 0.01304 D38 -3.13945 0.00000 0.00000 0.00010 0.00010 -3.13935 D39 -3.14065 -0.00000 0.00000 -0.00025 -0.00024 -3.14089 D40 0.00623 -0.00000 0.00000 -0.00024 -0.00023 0.00600 D41 -0.01904 -0.00000 0.00000 0.00008 0.00009 -0.01895 D42 3.12785 -0.00000 0.00000 0.00010 0.00010 3.12794 D43 -0.00227 -0.00000 0.00000 0.00006 0.00006 -0.00220 D44 3.13506 -0.00000 0.00000 0.00009 0.00009 3.13515 D45 -3.13280 0.00000 0.00000 -0.00013 -0.00012 -3.13292 D46 0.00452 0.00000 0.00000 -0.00010 -0.00010 0.00442 D47 0.61876 0.00000 0.00000 -0.00513 -0.00515 0.61361 D48 -2.53381 0.00000 0.00000 -0.00495 -0.00496 -2.53878 D49 -0.00286 -0.00000 0.00000 -0.00003 -0.00003 -0.00289 D50 3.14132 0.00000 0.00000 -0.00001 -0.00001 3.14131 D51 -3.14016 0.00000 0.00000 -0.00006 -0.00006 -3.14022 D52 0.00401 0.00000 0.00000 -0.00003 -0.00003 0.00399 D53 -0.00310 0.00000 0.00000 0.00003 0.00003 -0.00307 D54 -3.13844 0.00000 0.00000 0.00001 0.00001 -3.13842 D55 3.13591 0.00000 0.00000 0.00000 0.00000 3.13591 D56 0.00057 0.00000 0.00000 -0.00002 -0.00002 0.00056 D57 0.01412 -0.00000 0.00000 -0.00006 -0.00006 0.01406 D58 -3.13283 -0.00000 0.00000 -0.00007 -0.00006 -3.13289 D59 -3.13370 -0.00000 0.00000 -0.00004 -0.00004 -3.13373 D60 0.00254 -0.00000 0.00000 -0.00005 -0.00005 0.00249 D61 -0.34989 0.00000 0.00000 0.01427 0.01427 -0.33562 D62 3.12247 0.00000 0.00000 0.00002 0.00002 3.12249 D63 -0.00905 0.00000 0.00000 0.00006 0.00006 -0.00899 D64 -0.01654 0.00000 0.00000 0.00004 0.00004 -0.01650 D65 3.13514 -0.00000 0.00000 0.00007 0.00007 3.13521 D66 -3.12155 -0.00000 0.00000 -0.00003 -0.00003 -3.12158 D67 0.03447 -0.00000 0.00000 0.00004 0.00004 0.03450 D68 0.01739 -0.00000 0.00000 -0.00004 -0.00004 0.01735 D69 -3.10978 -0.00000 0.00000 0.00003 0.00003 -3.10975 D70 0.00595 0.00000 0.00000 -0.00000 -0.00000 0.00595 D71 -3.13521 0.00000 0.00000 0.00000 0.00000 -3.13520 D72 3.13743 0.00000 0.00000 -0.00004 -0.00004 3.13739 D73 -0.00372 0.00000 0.00000 -0.00003 -0.00003 -0.00376 D74 0.00418 -0.00000 0.00000 -0.00003 -0.00003 0.00415 D75 3.13999 -0.00000 0.00000 -0.00005 -0.00005 3.13994 D76 -3.13786 -0.00000 0.00000 -0.00003 -0.00003 -3.13789 D77 -0.00204 -0.00000 0.00000 -0.00006 -0.00006 -0.00210 D78 -0.00329 0.00000 0.00000 0.00003 0.00003 -0.00327 D79 3.13057 0.00000 0.00000 -0.00001 -0.00001 3.13056 D80 -3.13911 0.00000 0.00000 0.00005 0.00005 -3.13906 D81 -0.00525 0.00000 0.00000 0.00001 0.00001 -0.00524 D82 -0.00772 -0.00000 0.00000 0.00001 0.00001 -0.00771 D83 3.11948 0.00000 0.00000 -0.00006 -0.00006 3.11942 D84 3.14158 0.00000 0.00000 0.00005 0.00005 -3.14156 D85 -0.01441 0.00000 0.00000 -0.00002 -0.00002 -0.01443 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.025970 0.001800 NO RMS Displacement 0.005853 0.001200 NO Predicted change in Energy=-1.911543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.038608 0.084173 0.083035 2 6 0 0.001801 0.034724 2.268638 3 6 0 1.347907 -0.002471 2.556990 4 6 0 2.169340 0.461778 0.541451 5 7 0 1.160333 0.328057 -0.116662 6 6 0 3.591644 0.638488 0.380360 7 6 0 4.278643 1.587224 1.147387 8 6 0 5.648809 1.750019 0.996159 9 6 0 6.349644 0.968941 0.082382 10 6 0 5.674275 0.019213 -0.679554 11 6 0 4.306229 -0.154728 -0.529508 12 1 0 3.778641 -0.897339 -1.113959 13 1 0 6.216734 -0.592920 -1.389951 14 1 0 7.418898 1.097736 -0.034306 15 1 0 6.170080 2.490974 1.590078 16 1 0 3.732358 2.200722 1.852731 17 1 0 1.796552 0.905331 2.947145 18 6 0 2.074694 -1.253201 2.873219 19 6 0 3.166932 -1.221195 3.746657 20 6 0 3.854296 -2.383041 4.079536 21 6 0 3.466539 -3.603610 3.538450 22 6 0 2.388273 -3.648774 2.657988 23 6 0 1.703105 -2.487927 2.325300 24 1 0 0.879443 -2.537275 1.622717 25 1 0 2.084064 -4.593525 2.222413 26 1 0 4.001136 -4.510388 3.794748 27 1 0 4.693800 -2.333508 4.763200 28 1 0 3.474990 -0.274617 4.177307 29 1 0 -0.538070 0.970055 2.301390 30 1 0 -0.596812 -0.864260 2.245711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186535 0.000000 3 C 2.837320 1.377146 0.000000 4 C 2.286431 2.804242 2.225462 0.000000 5 N 1.239685 2.667938 2.700528 1.212060 0.000000 6 C 3.684345 4.100865 3.191066 1.442264 2.500934 7 C 4.693683 4.686025 3.619852 2.466363 3.592656 8 C 5.996295 6.037395 4.899508 3.738052 4.838054 9 C 6.449230 6.778464 5.664336 4.235906 5.232523 10 C 5.763922 6.392889 5.403069 3.737818 4.559376 11 C 4.394302 5.137471 4.278004 2.468466 3.209390 12 H 4.119168 5.155116 4.492786 2.679072 3.058060 13 H 6.462000 7.239102 6.295431 4.606962 5.294966 14 H 7.526984 7.838806 6.691952 5.319192 6.306253 15 H 6.827275 6.673925 5.514122 4.606862 5.717407 16 H 4.672450 4.333772 3.321995 2.680747 3.741750 17 H 3.499319 2.107002 1.085176 2.474484 3.181970 18 C 3.746964 2.514190 1.480724 2.896075 3.503687 19 C 5.039999 3.712132 2.491876 3.755121 4.620807 20 C 6.100317 4.895576 3.777201 4.842533 5.675877 21 C 6.150259 5.182114 4.291860 5.214605 5.842639 22 C 5.143445 4.406246 3.793163 4.628639 5.002170 23 C 3.831059 3.043257 2.521375 3.478541 3.766636 24 H 3.175756 2.793322 2.741815 3.439082 3.363698 25 H 5.564488 5.075298 4.661721 5.328132 5.526891 26 H 7.155859 6.243535 5.375219 6.217865 6.839579 27 H 7.081300 5.817750 4.636388 5.657711 6.586530 28 H 5.407140 3.975141 2.687745 3.932741 4.915183 29 H 2.440358 1.080453 2.137299 3.268914 3.023857 30 H 2.426579 1.080295 2.149769 3.509199 3.176474 6 7 8 9 10 6 C 0.000000 7 C 1.400143 0.000000 8 C 2.417983 1.388066 0.000000 9 C 2.793663 2.409472 1.391488 0.000000 10 C 2.417493 2.782834 2.409222 1.392355 0.000000 11 C 1.402741 2.418085 2.785362 2.410931 1.387199 12 H 2.150981 3.396578 3.867639 3.394745 2.149932 13 H 3.397273 3.866175 3.391964 2.150544 1.083343 14 H 3.876949 3.390753 2.149546 1.083287 2.150178 15 H 3.397566 2.142492 1.083272 2.149878 3.392146 16 H 2.151337 1.082736 2.147006 3.391401 3.865552 17 H 3.143556 3.140841 4.399969 5.379735 5.382832 18 C 3.477638 3.987969 5.031598 5.567933 5.215191 19 C 3.869206 3.984887 4.749007 5.324778 5.236098 20 C 4.783569 4.953845 5.459824 5.782715 5.633124 21 C 5.290044 5.772473 6.315607 6.415989 5.982516 22 C 5.001630 5.768110 6.522250 6.606777 5.949044 23 C 4.138096 4.962633 5.940992 6.210551 5.575401 24 H 4.357172 5.365817 6.443626 6.677520 5.901398 25 H 5.748035 6.646316 7.379137 7.329115 6.525977 26 H 6.191659 6.653300 7.052632 7.022834 6.583013 27 H 5.408955 5.349636 5.637183 5.963057 6.010008 28 H 3.906939 3.645919 4.352510 5.155433 5.339691 29 H 4.566709 4.991327 6.370985 7.236338 6.955815 30 H 4.825034 5.566521 6.885029 7.502924 6.975976 11 12 13 14 15 11 C 0.000000 12 H 1.082314 0.000000 13 H 2.140656 2.472477 0.000000 14 H 3.391549 4.289225 2.478162 0.000000 15 H 3.868633 4.950905 4.288724 2.477758 0.000000 16 H 3.398902 4.289682 4.948894 4.285798 2.468952 17 H 4.416935 4.865270 6.371276 6.366855 4.845992 18 C 4.214847 4.350593 5.980559 6.522356 5.695391 19 C 4.552025 4.909649 6.006726 6.144293 5.239268 20 C 5.139350 5.402354 6.221008 6.461107 5.942750 21 C 5.398902 5.391309 6.396636 7.105518 6.946167 22 C 5.103631 4.871457 6.354618 7.421927 7.289651 23 C 4.513314 4.320453 6.145485 7.148078 6.729329 24 H 4.695898 4.310931 6.429880 7.663126 7.298985 25 H 5.675738 5.259729 6.792126 8.120572 8.202774 26 H 6.145246 6.099100 6.865605 7.602224 7.654016 27 H 5.736729 6.118913 6.573450 6.497358 5.960179 28 H 4.781155 5.336430 6.213923 5.930890 4.648200 29 H 5.722442 5.812552 7.854697 8.293680 6.915087 30 H 5.678476 5.516617 7.727618 8.561514 7.581443 16 17 18 19 20 16 H 0.000000 17 H 2.573543 0.000000 18 C 3.964697 2.177633 0.000000 19 C 3.951730 2.653162 1.398893 0.000000 20 C 5.097491 4.041041 2.428729 1.390384 0.000000 21 C 6.050006 4.844485 2.811438 2.410190 1.390294 22 C 6.055709 4.601480 2.425578 2.772121 2.402521 23 C 5.130752 3.451031 1.401014 2.401594 2.777764 24 H 5.535399 3.800885 2.154350 3.387593 3.861282 25 H 7.001095 5.553856 3.403146 3.855974 3.386572 26 H 6.991614 5.908352 3.894825 3.393671 2.151342 27 H 5.473065 4.709796 3.405703 2.145211 1.083797 28 H 3.405465 2.392222 2.149209 1.084605 2.144502 29 H 4.466810 2.423148 3.477987 4.540640 5.804993 30 H 5.318859 3.058047 2.771640 4.067678 5.047968 21 22 23 24 25 21 C 0.000000 22 C 1.392807 0.000000 23 C 2.413748 1.388418 0.000000 24 H 3.391189 2.140977 1.083732 0.000000 25 H 2.150145 1.083892 2.142256 2.457420 0.000000 26 H 1.083388 2.153121 3.395669 4.284373 2.480789 27 H 2.149266 3.387817 3.861536 4.945045 4.286491 28 H 3.389750 3.856712 3.386480 4.287471 4.940573 29 H 6.203678 5.479437 4.120810 3.843345 6.151036 30 H 5.068139 4.102953 2.816424 2.316555 4.592936 26 27 28 29 30 26 H 0.000000 27 H 2.481228 0.000000 28 H 4.285434 2.463291 0.000000 29 H 7.271159 6.659317 4.601404 0.000000 30 H 6.069175 6.040449 4.545141 1.836100 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.756142 3.240697 0.689836 2 6 0 1.908977 2.287306 -0.904828 3 6 0 1.246509 1.096192 -1.102098 4 6 0 -0.593165 1.496990 0.084342 5 7 0 -0.235013 2.496384 0.669175 6 6 0 -1.663633 0.530455 0.078546 7 6 0 -2.238512 0.117828 -1.129615 8 6 0 -3.263335 -0.818363 -1.133181 9 6 0 -3.724720 -1.355356 0.064735 10 6 0 -3.153808 -0.954401 1.269703 11 6 0 -2.124442 -0.024569 1.281577 12 1 0 -1.672389 0.283901 2.215332 13 1 0 -3.508168 -1.372280 2.204281 14 1 0 -4.524795 -2.085675 0.059793 15 1 0 -3.705524 -1.126546 -2.072846 16 1 0 -1.885226 0.541420 -2.061321 17 1 0 0.645254 1.006343 -2.001001 18 6 0 1.688826 -0.185387 -0.506737 19 6 0 1.451361 -1.385882 -1.184472 20 6 0 1.875225 -2.602059 -0.660620 21 6 0 2.541184 -2.643367 0.559098 22 6 0 2.773933 -1.457057 1.250768 23 6 0 2.349387 -0.243147 0.727428 24 1 0 2.520028 0.668484 1.288042 25 1 0 3.283119 -1.478946 2.207363 26 1 0 2.871311 -3.589645 0.970563 27 1 0 1.684693 -3.518243 -1.207357 28 1 0 0.936133 -1.364137 -2.138640 29 1 0 1.717502 3.132144 -1.550555 30 1 0 2.791296 2.347818 -0.284434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5785593 0.3978714 0.2900758 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.8000604149 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001085 0.000627 -0.000095 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) = -709.468008074 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0042 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 8 0.000014155 0.000010564 -0.000039430 2 6 0.000021131 0.000000556 0.000047191 3 6 -0.000028759 0.000011970 -0.000000620 4 6 0.000012614 -0.000009876 -0.000032842 5 7 -0.000016995 -0.000008345 0.000045288 6 6 0.000004970 0.000005204 0.000000648 7 6 -0.000010615 -0.000010288 -0.000000254 8 6 0.000005621 -0.000001261 -0.000001080 9 6 0.000001808 0.000004693 0.000003969 10 6 -0.000003185 -0.000002191 -0.000002241 11 6 0.000002292 0.000000313 -0.000001922 12 1 -0.000000315 0.000000429 0.000000605 13 1 -0.000000020 0.000000751 0.000000254 14 1 0.000000032 0.000000166 0.000000627 15 1 -0.000000532 0.000000026 0.000001398 16 1 -0.000004627 0.000003630 0.000001534 17 1 -0.000003092 -0.000002643 0.000002860 18 6 0.000007748 0.000000882 -0.000010065 19 6 -0.000001480 0.000000075 0.000001789 20 6 -0.000000081 -0.000000799 -0.000000429 21 6 0.000000183 -0.000000328 0.000000113 22 6 -0.000000205 0.000000491 -0.000001474 23 6 0.000000021 0.000000182 0.000000466 24 1 -0.000000206 -0.000000310 -0.000000106 25 1 -0.000000003 -0.000000072 -0.000000822 26 1 -0.000000315 -0.000000379 -0.000000365 27 1 0.000000166 -0.000000640 -0.000000557 28 1 -0.000000248 -0.000000450 -0.000000046 29 1 -0.000001571 -0.000001340 -0.000000876 30 1 0.000001508 -0.000001011 -0.000013611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047191 RMS 0.000010575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025334 RMS 0.000004556 Search for a saddle point. Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 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 --- -0.00585 0.00034 0.00240 0.00485 0.01320 Eigenvalues --- 0.01689 0.01779 0.01876 0.01989 0.02117 Eigenvalues --- 0.02143 0.02155 0.02171 0.02187 0.02198 Eigenvalues --- 0.02199 0.02203 0.02216 0.02217 0.02218 Eigenvalues --- 0.02222 0.02231 0.02238 0.02617 0.02798 Eigenvalues --- 0.04362 0.04867 0.05153 0.06016 0.07434 Eigenvalues --- 0.08983 0.10471 0.12122 0.12257 0.14820 Eigenvalues --- 0.15990 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16626 Eigenvalues --- 0.21443 0.21998 0.21999 0.22000 0.22166 Eigenvalues --- 0.23135 0.23454 0.23464 0.24952 0.33342 Eigenvalues --- 0.34153 0.34336 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35969 0.37758 0.40791 Eigenvalues --- 0.42222 0.42257 0.42446 0.45405 0.46098 Eigenvalues --- 0.46132 0.46491 0.47155 0.47193 0.47432 Eigenvalues --- 0.47868 0.48821 0.83963 0.97409 Eigenvectors required to have negative eigenvalues: R6 R22 R1 D33 D34 1 0.52703 0.32883 0.28289 0.17743 0.17262 A11 D10 D7 D23 D2 1 -0.16958 0.16144 0.15641 -0.15383 -0.15196 RFO step: Lambda0=1.799968101D-08 Lambda=-3.69001026D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076850 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13195 0.00002 0.00000 -0.00010 -0.00010 4.13185 R2 2.34266 -0.00002 0.00000 -0.00001 -0.00001 2.34266 R3 2.60243 -0.00002 0.00000 0.00003 0.00003 2.60246 R4 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R5 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R6 4.20551 0.00001 0.00000 -0.00050 -0.00050 4.20502 R7 2.05069 -0.00001 0.00000 -0.00000 -0.00000 2.05068 R8 2.79816 -0.00000 0.00000 0.00003 0.00003 2.79820 R9 2.29046 -0.00001 0.00000 0.00002 0.00002 2.29048 R10 2.72548 -0.00000 0.00000 0.00001 0.00001 2.72549 R11 2.64589 -0.00001 0.00000 -0.00002 -0.00002 2.64586 R12 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R13 2.62307 0.00000 0.00000 0.00001 0.00001 2.62307 R14 2.04607 0.00001 0.00000 0.00000 0.00000 2.04608 R15 2.62953 -0.00000 0.00000 -0.00001 -0.00001 2.62953 R16 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R17 2.63117 0.00000 0.00000 0.00001 0.00001 2.63118 R18 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R19 2.62143 -0.00000 0.00000 -0.00000 -0.00000 2.62142 R20 2.04722 -0.00000 0.00000 -0.00000 -0.00000 2.04722 R21 2.04528 -0.00000 0.00000 0.00000 0.00000 2.04528 R22 4.86329 -0.00000 0.00000 -0.00169 -0.00169 4.86160 R23 2.64352 0.00000 0.00000 -0.00001 -0.00001 2.64352 R24 2.64753 -0.00000 0.00000 -0.00000 -0.00000 2.64753 R25 2.62744 0.00000 0.00000 0.00000 0.00000 2.62745 R26 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R27 2.62728 -0.00000 0.00000 -0.00000 -0.00000 2.62727 R28 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R29 2.63202 0.00000 0.00000 0.00000 0.00000 2.63203 R30 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R31 2.62373 -0.00000 0.00000 -0.00000 -0.00000 2.62373 R32 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04826 R33 2.04796 -0.00000 0.00000 0.00000 0.00000 2.04796 A1 1.71893 -0.00001 0.00000 -0.00001 -0.00001 1.71892 A2 1.80079 -0.00000 0.00000 -0.00002 -0.00002 1.80077 A3 1.57229 0.00000 0.00000 -0.00002 -0.00002 1.57227 A4 1.55816 -0.00001 0.00000 -0.00004 -0.00004 1.55813 A5 2.10069 -0.00000 0.00000 0.00002 0.00002 2.10072 A6 2.12187 0.00000 0.00000 -0.00000 -0.00000 2.12186 A7 2.03103 -0.00000 0.00000 -0.00000 -0.00000 2.03103 A8 1.73708 0.00000 0.00000 0.00011 0.00011 1.73719 A9 2.04519 -0.00000 0.00000 -0.00009 -0.00009 2.04510 A10 2.14993 0.00000 0.00000 -0.00005 -0.00005 2.14988 A11 1.56930 0.00000 0.00000 0.00043 0.00043 1.56973 A12 1.76038 -0.00001 0.00000 -0.00011 -0.00011 1.76027 A13 2.01186 -0.00000 0.00000 -0.00002 -0.00002 2.01184 A14 1.73297 -0.00001 0.00000 0.00009 0.00009 1.73306 A15 2.08371 0.00000 0.00000 0.00007 0.00007 2.08377 A16 2.45565 0.00001 0.00000 -0.00012 -0.00012 2.45553 A17 2.40290 0.00003 0.00000 -0.00004 -0.00004 2.40286 A18 2.10100 -0.00001 0.00000 -0.00003 -0.00003 2.10097 A19 2.10080 0.00000 0.00000 0.00002 0.00002 2.10082 A20 2.08122 0.00000 0.00000 0.00001 0.00001 2.08123 A21 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09916 A22 2.08663 0.00000 0.00000 -0.00001 -0.00002 2.08661 A23 2.09735 -0.00000 0.00000 0.00001 0.00001 2.09736 A24 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A25 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08918 A26 2.09627 0.00000 0.00000 0.00000 0.00000 2.09628 A27 2.09202 -0.00000 0.00000 -0.00001 -0.00001 2.09201 A28 2.09570 0.00000 0.00000 0.00000 0.00000 2.09571 A29 2.09546 0.00000 0.00000 0.00000 0.00000 2.09546 A30 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A31 2.09599 0.00000 0.00000 -0.00000 -0.00000 2.09599 A32 2.08736 0.00000 0.00000 -0.00000 -0.00000 2.08735 A33 2.09629 -0.00000 0.00000 -0.00001 -0.00001 2.09629 A34 2.08281 -0.00000 0.00000 -0.00000 -0.00000 2.08281 A35 2.10407 0.00000 0.00000 0.00001 0.00001 2.10408 A36 1.95125 0.00000 0.00000 0.00080 0.00080 1.95205 A37 2.18850 -0.00000 0.00000 -0.00051 -0.00051 2.18799 A38 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A39 2.13024 0.00000 0.00000 -0.00001 -0.00001 2.13023 A40 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 A41 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A42 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A43 2.08726 0.00000 0.00000 -0.00000 -0.00000 2.08726 A44 2.09735 -0.00000 0.00000 -0.00000 -0.00000 2.09735 A45 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A46 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A47 2.08336 -0.00000 0.00000 -0.00000 -0.00000 2.08336 A48 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A49 2.09951 0.00000 0.00000 0.00000 0.00000 2.09951 A50 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A51 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A52 2.08744 -0.00000 0.00000 0.00000 0.00000 2.08744 A53 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A54 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A55 2.08557 -0.00000 0.00000 -0.00000 -0.00000 2.08556 D1 -0.21931 0.00000 0.00000 0.00044 0.00044 -0.21886 D2 1.89771 0.00000 0.00000 0.00046 0.00046 1.89817 D3 -2.35442 0.00000 0.00000 0.00046 0.00046 -2.35397 D4 0.05986 -0.00000 0.00000 -0.00010 -0.00010 0.05976 D5 0.20095 -0.00000 0.00000 -0.00039 -0.00039 0.20056 D6 1.85633 0.00000 0.00000 0.00014 0.00014 1.85646 D7 -1.71472 0.00000 0.00000 -0.00031 -0.00031 -1.71503 D8 -1.50922 -0.00000 0.00000 -0.00037 -0.00037 -1.50959 D9 0.14616 0.00000 0.00000 0.00016 0.00016 0.14631 D10 2.85830 0.00000 0.00000 -0.00029 -0.00029 2.85801 D11 1.90076 -0.00001 0.00000 -0.00044 -0.00044 1.90032 D12 -2.72704 -0.00000 0.00000 0.00008 0.00008 -2.72696 D13 -0.01490 -0.00000 0.00000 -0.00036 -0.00036 -0.01527 D14 -0.21361 0.00000 0.00000 0.00042 0.00042 -0.21319 D15 3.05409 -0.00000 0.00000 0.00021 0.00021 3.05430 D16 -2.26571 0.00000 0.00000 0.00042 0.00042 -2.26529 D17 1.00199 0.00000 0.00000 0.00021 0.00021 1.00220 D18 1.99730 0.00001 0.00000 0.00037 0.00037 1.99767 D19 -1.01818 0.00000 0.00000 0.00015 0.00015 -1.01803 D20 -2.10309 -0.00000 0.00000 -0.00131 -0.00131 -2.10441 D21 -0.34592 0.00000 0.00000 -0.00098 -0.00098 -0.34690 D22 1.43409 -0.00000 0.00000 -0.00090 -0.00090 1.43320 D23 -2.59719 0.00000 0.00000 0.00031 0.00031 -2.59688 D24 0.54169 -0.00000 0.00000 0.00027 0.00027 0.54196 D25 1.78222 0.00000 0.00000 0.00028 0.00028 1.78249 D26 -1.36208 -0.00000 0.00000 0.00024 0.00024 -1.36185 D27 0.12240 0.00000 0.00000 -0.00015 -0.00015 0.12225 D28 -3.02190 0.00000 0.00000 -0.00019 -0.00019 -3.02209 D29 0.05999 -0.00000 0.00000 -0.00013 -0.00013 0.05987 D30 3.02769 0.00000 0.00000 0.00020 0.00020 3.02789 D31 -0.97497 0.00000 0.00000 0.00105 0.00105 -0.97392 D32 2.14675 0.00000 0.00000 0.00108 0.00108 2.14783 D33 2.36387 -0.00000 0.00000 0.00068 0.00068 2.36454 D34 -0.79760 -0.00000 0.00000 0.00071 0.00071 -0.79689 D35 3.13499 -0.00000 0.00000 0.00000 0.00000 3.13499 D36 -0.01741 -0.00000 0.00000 -0.00001 -0.00001 -0.01742 D37 0.01304 -0.00000 0.00000 -0.00003 -0.00003 0.01302 D38 -3.13935 -0.00000 0.00000 -0.00004 -0.00004 -3.13940 D39 -3.14089 0.00000 0.00000 -0.00002 -0.00002 -3.14091 D40 0.00600 0.00000 0.00000 -0.00002 -0.00002 0.00598 D41 -0.01895 -0.00000 0.00000 0.00001 0.00001 -0.01894 D42 3.12794 -0.00000 0.00000 0.00001 0.00001 3.12795 D43 -0.00220 0.00000 0.00000 0.00003 0.00003 -0.00217 D44 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D45 -3.13292 0.00000 0.00000 0.00004 0.00004 -3.13288 D46 0.00442 0.00000 0.00000 0.00003 0.00003 0.00445 D47 0.61361 0.00000 0.00000 -0.00059 -0.00059 0.61302 D48 -2.53878 0.00000 0.00000 -0.00061 -0.00061 -2.53938 D49 -0.00289 -0.00000 0.00000 -0.00001 -0.00001 -0.00290 D50 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D51 -3.14022 -0.00000 0.00000 0.00001 0.00001 -3.14021 D52 0.00399 0.00000 0.00000 0.00001 0.00001 0.00399 D53 -0.00307 -0.00000 0.00000 -0.00001 -0.00001 -0.00308 D54 -3.13842 0.00000 0.00000 0.00000 0.00000 -3.13842 D55 3.13591 -0.00000 0.00000 -0.00001 -0.00001 3.13590 D56 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D57 0.01406 0.00000 0.00000 0.00001 0.00001 0.01407 D58 -3.13289 0.00000 0.00000 0.00001 0.00001 -3.13288 D59 -3.13373 0.00000 0.00000 -0.00001 -0.00001 -3.13374 D60 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D61 -0.33562 -0.00000 0.00000 0.00171 0.00171 -0.33391 D62 3.12249 -0.00000 0.00000 -0.00001 -0.00001 3.12247 D63 -0.00899 -0.00000 0.00000 -0.00002 -0.00002 -0.00900 D64 -0.01650 0.00000 0.00000 0.00002 0.00002 -0.01648 D65 3.13521 0.00000 0.00000 0.00002 0.00002 3.13523 D66 -3.12158 0.00000 0.00000 0.00003 0.00003 -3.12155 D67 0.03450 0.00000 0.00000 0.00002 0.00002 0.03452 D68 0.01735 -0.00000 0.00000 -0.00001 -0.00001 0.01734 D69 -3.10975 -0.00000 0.00000 -0.00002 -0.00002 -3.10978 D70 0.00595 -0.00000 0.00000 -0.00004 -0.00004 0.00591 D71 -3.13520 -0.00000 0.00000 -0.00001 -0.00001 -3.13522 D72 3.13739 -0.00000 0.00000 -0.00003 -0.00003 3.13736 D73 -0.00376 -0.00000 0.00000 -0.00001 -0.00001 -0.00376 D74 0.00415 0.00000 0.00000 0.00003 0.00003 0.00418 D75 3.13994 0.00000 0.00000 0.00002 0.00002 3.13996 D76 -3.13789 0.00000 0.00000 0.00001 0.00001 -3.13788 D77 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D78 -0.00327 -0.00000 0.00000 -0.00002 -0.00002 -0.00329 D79 3.13056 0.00000 0.00000 -0.00000 -0.00000 3.13055 D80 -3.13906 -0.00000 0.00000 -0.00001 -0.00001 -3.13907 D81 -0.00524 0.00000 0.00000 0.00001 0.00001 -0.00523 D82 -0.00771 0.00000 0.00000 0.00001 0.00001 -0.00770 D83 3.11942 0.00000 0.00000 0.00002 0.00002 3.11944 D84 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D85 -0.01443 0.00000 0.00000 0.00001 0.00001 -0.01443 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003365 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-9.452371D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.038709 0.084393 0.082887 2 6 0 0.001669 0.034617 2.268428 3 6 0 1.347799 -0.002309 2.556782 4 6 0 2.169268 0.461542 0.541456 5 7 0 1.160282 0.328056 -0.116752 6 6 0 3.591583 0.638162 0.380320 7 6 0 4.278809 1.586114 1.148093 8 6 0 5.648984 1.748847 0.996842 9 6 0 6.349588 0.968501 0.082268 10 6 0 5.673978 0.019558 -0.680442 11 6 0 4.305930 -0.154333 -0.530365 12 1 0 3.778156 -0.896347 -1.115407 13 1 0 6.216255 -0.592013 -1.391462 14 1 0 7.418846 1.097247 -0.034443 15 1 0 6.170432 2.489193 1.591363 16 1 0 3.732683 2.199071 1.854033 17 1 0 1.796117 0.905543 2.947196 18 6 0 2.074745 -1.252923 2.873186 19 6 0 3.166747 -1.220728 3.746905 20 6 0 3.854229 -2.382457 4.079959 21 6 0 3.466798 -3.603095 3.538801 22 6 0 2.388766 -3.648444 2.658060 23 6 0 1.703493 -2.487713 2.325188 24 1 0 0.880008 -2.537205 1.622408 25 1 0 2.084816 -4.593250 2.222425 26 1 0 4.001472 -4.509784 3.795252 27 1 0 4.693554 -2.332780 4.763832 28 1 0 3.474532 -0.274098 4.177636 29 1 0 -0.538439 0.969805 2.301295 30 1 0 -0.596721 -0.864512 2.245312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186481 0.000000 3 C 2.837266 1.377163 0.000000 4 C 2.286414 2.804137 2.225199 0.000000 5 N 1.239680 2.667878 2.700387 1.212068 0.000000 6 C 3.684311 4.100818 3.190887 1.442269 2.500894 7 C 4.693697 4.685746 3.619159 2.466340 3.592736 8 C 5.996296 6.037192 4.898995 3.738041 4.838097 9 C 6.449185 6.778459 5.664238 4.235910 5.232463 10 C 5.763824 6.393055 5.403326 3.737830 4.559207 11 C 4.394196 5.137666 4.278333 2.468487 3.209186 12 H 4.119007 5.155472 4.493430 2.679100 3.057734 13 H 6.461873 7.239375 6.295892 4.606979 5.294740 14 H 7.526936 7.838808 6.691867 5.319196 6.306191 15 H 6.827298 6.673605 5.513385 4.606842 5.717498 16 H 4.672496 4.333250 3.320783 2.680696 3.741916 17 H 3.499305 2.106960 1.085176 2.474664 3.182067 18 C 3.747115 2.514187 1.480743 2.895737 3.503636 19 C 5.040171 3.712076 2.491889 3.754983 4.620874 20 C 6.100566 4.895520 3.777217 4.842358 5.675968 21 C 6.150568 5.182076 4.291874 5.214301 5.842690 22 C 5.143756 4.406244 3.793175 4.628194 5.002130 23 C 3.831307 3.043284 2.521386 3.478038 3.766524 24 H 3.175995 2.793401 2.741822 3.438479 3.363474 25 H 5.564829 5.075310 4.661731 5.327637 5.526822 26 H 7.156199 6.243493 5.375232 6.217575 6.839651 27 H 7.081546 5.817680 4.636404 5.657624 6.586665 28 H 5.407250 3.975068 2.687756 3.932770 4.915293 29 H 2.440291 1.080451 2.137328 3.269104 3.023979 30 H 2.426495 1.080295 2.149782 3.508880 3.176259 6 7 8 9 10 6 C 0.000000 7 C 1.400131 0.000000 8 C 2.417978 1.388070 0.000000 9 C 2.793662 2.409472 1.391485 0.000000 10 C 2.417489 2.782829 2.409221 1.392361 0.000000 11 C 1.402743 2.418080 2.785363 2.410936 1.387197 12 H 2.150983 3.396572 3.867640 3.394753 2.149934 13 H 3.397270 3.866170 3.391963 2.150549 1.083343 14 H 3.876948 3.390754 2.149545 1.083287 2.150185 15 H 3.397559 2.142494 1.083272 2.149877 3.392148 16 H 2.151319 1.082737 2.147018 3.391407 3.865549 17 H 3.143890 3.140654 4.399958 5.380137 5.383543 18 C 3.477267 3.986725 5.030554 5.567606 5.215550 19 C 3.869089 3.983574 4.747917 5.324731 5.236976 20 C 4.783352 4.952339 5.458428 5.782497 5.634056 21 C 5.289597 5.770852 6.314014 6.415418 5.983082 22 C 5.000986 5.766529 6.520691 6.605982 5.949155 23 C 4.137449 4.961236 5.939683 6.209855 5.575389 24 H 4.356419 5.364567 6.442415 6.676700 5.901043 25 H 5.747292 6.644722 7.377502 7.328139 6.525849 26 H 6.191213 6.651641 7.050947 7.022215 6.583619 27 H 5.408883 5.348206 5.635844 5.963048 6.011226 28 H 3.907112 3.644911 4.351781 5.155777 5.340853 29 H 4.566970 4.991551 6.371240 7.236642 6.956137 30 H 4.824740 5.565990 6.884558 7.502659 6.975907 11 12 13 14 15 11 C 0.000000 12 H 1.082314 0.000000 13 H 2.140653 2.472479 0.000000 14 H 3.391554 4.289233 2.478169 0.000000 15 H 3.868634 4.950907 4.288726 2.477760 0.000000 16 H 3.398893 4.289668 4.948890 4.285808 2.468965 17 H 4.417684 4.866213 6.372146 6.367261 4.845706 18 C 4.215358 4.351739 5.981315 6.522041 5.693958 19 C 4.553018 4.911326 6.008127 6.144261 5.237557 20 C 5.140395 5.404270 6.222645 6.460893 5.940614 21 C 5.399649 5.393058 6.397939 7.104926 6.943928 22 C 5.103957 4.872729 6.355318 7.421109 7.287622 23 C 4.513482 4.321384 6.145908 7.147380 6.727677 24 H 4.695685 4.311300 6.429831 7.662298 7.297550 25 H 5.675842 5.260761 6.792560 8.119549 8.200701 26 H 6.146024 6.100931 6.867037 7.601565 7.651614 27 H 5.737979 6.121008 6.575449 6.497364 5.957949 28 H 4.782346 5.338134 6.215542 5.931256 4.646769 29 H 5.722752 5.812862 7.855038 8.293991 6.915309 30 H 5.678443 5.516791 7.727679 8.561255 7.580854 16 17 18 19 20 16 H 0.000000 17 H 2.572646 0.000000 18 C 3.962788 2.177633 0.000000 19 C 3.949464 2.653147 1.398889 0.000000 20 C 5.095088 4.041030 2.428726 1.390385 0.000000 21 C 6.047666 4.844480 2.811434 2.410189 1.390292 22 C 6.053594 4.601481 2.425574 2.772119 2.402520 23 C 5.128892 3.451037 1.401012 2.401592 2.777762 24 H 5.533870 3.800899 2.154350 3.387592 3.861281 25 H 6.999057 5.553860 3.403142 3.855972 3.386571 26 H 6.989228 5.908346 3.894820 3.393669 2.151339 27 H 5.470637 4.709782 3.405700 2.145213 1.083797 28 H 3.403283 2.392199 2.149207 1.084605 2.144502 29 H 4.466947 2.423111 3.477975 4.540553 5.804898 30 H 5.318118 3.058007 2.771609 4.067599 5.047875 21 22 23 24 25 21 C 0.000000 22 C 1.392808 0.000000 23 C 2.413747 1.388416 0.000000 24 H 3.391189 2.140976 1.083733 0.000000 25 H 2.150146 1.083892 2.142255 2.457418 0.000000 26 H 1.083388 2.153122 3.395669 4.284374 2.480791 27 H 2.149263 3.387816 3.861535 4.945045 4.286489 28 H 3.389748 3.856710 3.386478 4.287470 4.940570 29 H 6.203608 5.479419 4.120833 3.843436 6.151038 30 H 5.068050 4.102898 2.816407 2.316601 4.592892 26 27 28 29 30 26 H 0.000000 27 H 2.481223 0.000000 28 H 4.285431 2.463293 0.000000 29 H 7.271079 6.659197 4.601292 0.000000 30 H 6.069078 6.040345 4.545060 1.836097 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.756159 3.241032 0.689164 2 6 0 1.909450 2.287033 -0.904732 3 6 0 1.246743 1.096039 -1.102039 4 6 0 -0.592846 1.497005 0.083983 5 7 0 -0.234933 2.496641 0.668564 6 6 0 -1.663382 0.530538 0.078274 7 6 0 -2.237314 0.116815 -1.129949 8 6 0 -3.262206 -0.819306 -1.133460 9 6 0 -3.724620 -1.355108 0.064589 10 6 0 -3.154661 -0.953034 1.269641 11 6 0 -2.125221 -0.023287 1.281466 12 1 0 -1.673898 0.286040 2.215290 13 1 0 -3.509819 -1.369987 2.204331 14 1 0 -4.524748 -2.085369 0.059694 15 1 0 -3.703647 -1.128350 -2.073193 16 1 0 -1.883244 0.539519 -2.061762 17 1 0 0.645998 1.006195 -2.001283 18 6 0 1.688728 -0.185578 -0.506466 19 6 0 1.451490 -1.386062 -1.184290 20 6 0 1.875068 -2.602257 -0.660247 21 6 0 2.540542 -2.643584 0.559732 22 6 0 2.773058 -1.457279 1.251490 23 6 0 2.348784 -0.243355 0.727966 24 1 0 2.519253 0.668275 1.288634 25 1 0 3.281862 -1.479181 2.208288 26 1 0 2.870465 -3.589873 0.971334 27 1 0 1.684713 -3.518439 -1.207050 28 1 0 0.936665 -1.364300 -2.138675 29 1 0 1.718494 3.131800 -1.550702 30 1 0 2.791476 2.347451 -0.283912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5785166 0.3979278 0.2901007 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.8194460196 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000117 0.000095 0.000044 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) = -709.468008110 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0042 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 8 0.000008302 0.000005478 -0.000017623 2 6 0.000007012 -0.000000320 0.000023532 3 6 -0.000017014 0.000006541 -0.000000985 4 6 0.000006422 -0.000003979 -0.000006936 5 7 -0.000009797 -0.000005625 0.000015711 6 6 0.000002587 0.000002338 -0.000001041 7 6 -0.000006716 -0.000005897 0.000001139 8 6 0.000003457 0.000000502 -0.000001453 9 6 0.000000384 0.000002602 0.000002828 10 6 -0.000002036 -0.000001308 -0.000000230 11 6 0.000001912 0.000001161 -0.000000680 12 1 -0.000000032 0.000000435 0.000000326 13 1 0.000000174 0.000000944 -0.000000094 14 1 0.000000055 0.000000029 0.000000521 15 1 -0.000000285 -0.000000056 0.000001177 16 1 -0.000000794 0.000002340 0.000001777 17 1 0.000002913 -0.000000462 -0.000003960 18 6 0.000004425 -0.000001107 -0.000005922 19 6 -0.000000581 0.000000291 0.000000263 20 6 -0.000001523 -0.000001271 0.000001414 21 6 0.000001495 -0.000000326 -0.000001886 22 6 -0.000000674 -0.000000436 0.000000046 23 6 0.000000604 0.000001195 0.000000546 24 1 -0.000000067 -0.000000444 -0.000000418 25 1 0.000000073 -0.000000124 -0.000000896 26 1 -0.000000187 -0.000000478 -0.000000819 27 1 -0.000000066 -0.000000425 -0.000000415 28 1 -0.000000093 -0.000000536 0.000000031 29 1 -0.000000725 -0.000000484 0.000001684 30 1 0.000000775 -0.000000580 -0.000007635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023532 RMS 0.000004869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010572 RMS 0.000002022 Search for a saddle point. Step number 24 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 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 --- -0.00530 0.00034 0.00239 0.00486 0.01294 Eigenvalues --- 0.01688 0.01777 0.01863 0.01980 0.02117 Eigenvalues --- 0.02143 0.02155 0.02171 0.02187 0.02198 Eigenvalues --- 0.02199 0.02203 0.02216 0.02217 0.02218 Eigenvalues --- 0.02222 0.02231 0.02237 0.02603 0.02789 Eigenvalues --- 0.04333 0.04860 0.05138 0.06011 0.07422 Eigenvalues --- 0.08948 0.10468 0.12112 0.12256 0.14818 Eigenvalues --- 0.15989 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16624 Eigenvalues --- 0.21437 0.21998 0.21999 0.22000 0.22156 Eigenvalues --- 0.23112 0.23454 0.23464 0.24952 0.33343 Eigenvalues --- 0.34153 0.34335 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35969 0.37758 0.40790 Eigenvalues --- 0.42222 0.42257 0.42446 0.45405 0.46098 Eigenvalues --- 0.46132 0.46491 0.47155 0.47192 0.47432 Eigenvalues --- 0.47868 0.48818 0.83950 0.97398 Eigenvectors required to have negative eigenvalues: R6 R1 R22 D33 D34 1 0.52816 0.27088 0.27049 0.22232 0.22001 A11 D10 D7 D2 D23 1 -0.16568 0.15910 0.15540 -0.15287 -0.15270 RFO step: Lambda0=2.413162573D-09 Lambda=-1.33311262D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075023 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13185 0.00001 0.00000 0.00001 0.00001 4.13186 R2 2.34266 -0.00001 0.00000 -0.00001 -0.00001 2.34264 R3 2.60246 -0.00001 0.00000 0.00001 0.00001 2.60247 R4 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R5 2.04146 0.00000 0.00000 0.00000 0.00000 2.04146 R6 4.20502 0.00000 0.00000 -0.00033 -0.00033 4.20469 R7 2.05068 -0.00000 0.00000 0.00000 0.00000 2.05069 R8 2.79820 0.00000 0.00000 0.00003 0.00003 2.79823 R9 2.29048 -0.00000 0.00000 0.00001 0.00001 2.29049 R10 2.72549 -0.00000 0.00000 0.00001 0.00001 2.72550 R11 2.64586 -0.00000 0.00000 -0.00001 -0.00001 2.64585 R12 2.65080 0.00000 0.00000 0.00001 0.00001 2.65080 R13 2.62307 0.00000 0.00000 0.00001 0.00001 2.62308 R14 2.04608 0.00000 0.00000 -0.00000 -0.00000 2.04608 R15 2.62953 -0.00000 0.00000 -0.00001 -0.00001 2.62952 R16 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R17 2.63118 0.00000 0.00000 0.00001 0.00001 2.63119 R18 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R19 2.62142 -0.00000 0.00000 -0.00001 -0.00001 2.62141 R20 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 R21 2.04528 -0.00000 0.00000 0.00000 0.00000 2.04528 R22 4.86160 -0.00000 0.00000 -0.00221 -0.00221 4.85938 R23 2.64352 0.00000 0.00000 -0.00000 -0.00000 2.64351 R24 2.64753 -0.00000 0.00000 -0.00001 -0.00001 2.64752 R25 2.62745 0.00000 0.00000 0.00000 0.00000 2.62745 R26 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R27 2.62727 -0.00000 0.00000 -0.00000 -0.00000 2.62727 R28 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R29 2.63203 -0.00000 0.00000 -0.00000 -0.00000 2.63203 R30 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R31 2.62373 0.00000 0.00000 0.00000 0.00000 2.62373 R32 2.04826 0.00000 0.00000 -0.00000 -0.00000 2.04826 R33 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 A1 1.71892 -0.00000 0.00000 -0.00002 -0.00002 1.71890 A2 1.80077 -0.00000 0.00000 -0.00004 -0.00004 1.80074 A3 1.57227 0.00000 0.00000 0.00005 0.00005 1.57231 A4 1.55813 -0.00000 0.00000 -0.00008 -0.00008 1.55805 A5 2.10072 -0.00000 0.00000 0.00001 0.00001 2.10073 A6 2.12186 0.00000 0.00000 0.00001 0.00001 2.12187 A7 2.03103 -0.00000 0.00000 0.00000 0.00000 2.03103 A8 1.73719 0.00000 0.00000 0.00009 0.00009 1.73727 A9 2.04510 -0.00000 0.00000 -0.00004 -0.00004 2.04506 A10 2.14988 0.00000 0.00000 -0.00003 -0.00003 2.14985 A11 1.56973 0.00000 0.00000 0.00025 0.00025 1.56998 A12 1.76027 -0.00001 0.00000 -0.00011 -0.00011 1.76017 A13 2.01184 -0.00000 0.00000 -0.00002 -0.00002 2.01182 A14 1.73306 -0.00001 0.00000 0.00006 0.00006 1.73312 A15 2.08377 0.00000 0.00000 0.00007 0.00007 2.08385 A16 2.45553 0.00000 0.00000 -0.00009 -0.00009 2.45544 A17 2.40286 0.00001 0.00000 -0.00002 -0.00002 2.40284 A18 2.10097 -0.00000 0.00000 -0.00002 -0.00002 2.10095 A19 2.10082 0.00000 0.00000 0.00002 0.00002 2.10084 A20 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08123 A21 2.09916 -0.00000 0.00000 0.00000 0.00000 2.09917 A22 2.08661 0.00000 0.00000 -0.00000 -0.00000 2.08661 A23 2.09736 -0.00000 0.00000 -0.00000 -0.00000 2.09736 A24 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A25 2.08918 -0.00000 0.00000 -0.00000 -0.00000 2.08918 A26 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A27 2.09201 -0.00000 0.00000 -0.00001 -0.00001 2.09201 A28 2.09571 0.00000 0.00000 0.00001 0.00001 2.09571 A29 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A30 2.09983 -0.00000 0.00000 0.00001 0.00001 2.09983 A31 2.09599 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A32 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A33 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A34 2.08281 -0.00000 0.00000 -0.00000 -0.00000 2.08281 A35 2.10408 0.00000 0.00000 0.00001 0.00001 2.10408 A36 1.95205 -0.00000 0.00000 0.00083 0.00083 1.95288 A37 2.18799 0.00000 0.00000 -0.00022 -0.00022 2.18777 A38 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A39 2.13023 0.00000 0.00000 0.00000 0.00000 2.13024 A40 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 A41 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A42 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08249 A43 2.08726 -0.00000 0.00000 -0.00000 -0.00000 2.08726 A44 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A45 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A46 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A47 2.08336 -0.00000 0.00000 -0.00000 -0.00000 2.08336 A48 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A49 2.09951 0.00000 0.00000 -0.00000 -0.00000 2.09951 A50 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A51 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A52 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A53 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A54 2.08892 0.00000 0.00000 0.00000 0.00000 2.08893 A55 2.08556 -0.00000 0.00000 -0.00001 -0.00001 2.08556 D1 -0.21886 0.00000 0.00000 0.00025 0.00025 -0.21861 D2 1.89817 0.00000 0.00000 0.00027 0.00027 1.89844 D3 -2.35397 0.00000 0.00000 0.00027 0.00027 -2.35369 D4 0.05976 -0.00000 0.00000 -0.00007 -0.00007 0.05969 D5 0.20056 -0.00000 0.00000 -0.00022 -0.00022 0.20034 D6 1.85646 0.00000 0.00000 0.00010 0.00010 1.85656 D7 -1.71503 0.00000 0.00000 -0.00013 -0.00013 -1.71516 D8 -1.50959 -0.00000 0.00000 -0.00025 -0.00025 -1.50984 D9 0.14631 0.00000 0.00000 0.00007 0.00007 0.14638 D10 2.85801 0.00000 0.00000 -0.00017 -0.00017 2.85784 D11 1.90032 -0.00001 0.00000 -0.00033 -0.00033 1.89998 D12 -2.72696 -0.00000 0.00000 -0.00002 -0.00002 -2.72698 D13 -0.01527 -0.00000 0.00000 -0.00025 -0.00025 -0.01552 D14 -0.21319 0.00000 0.00000 0.00023 0.00023 -0.21296 D15 3.05430 -0.00000 0.00000 0.00002 0.00002 3.05432 D16 -2.26529 0.00000 0.00000 0.00021 0.00021 -2.26508 D17 1.00220 -0.00000 0.00000 0.00001 0.00001 1.00221 D18 1.99767 0.00000 0.00000 0.00019 0.00019 1.99786 D19 -1.01803 0.00000 0.00000 -0.00001 -0.00001 -1.01804 D20 -2.10441 -0.00000 0.00000 -0.00116 -0.00116 -2.10557 D21 -0.34690 0.00000 0.00000 -0.00094 -0.00094 -0.34784 D22 1.43320 -0.00000 0.00000 -0.00094 -0.00094 1.43225 D23 -2.59688 0.00000 0.00000 0.00026 0.00026 -2.59663 D24 0.54196 0.00000 0.00000 0.00020 0.00020 0.54216 D25 1.78249 -0.00000 0.00000 0.00024 0.00024 1.78273 D26 -1.36185 -0.00000 0.00000 0.00018 0.00018 -1.36166 D27 0.12225 0.00000 0.00000 0.00002 0.00002 0.12227 D28 -3.02209 0.00000 0.00000 -0.00004 -0.00004 -3.02213 D29 0.05987 0.00000 0.00000 -0.00006 -0.00006 0.05981 D30 3.02789 0.00000 0.00000 0.00025 0.00025 3.02814 D31 -0.97392 0.00000 0.00000 0.00118 0.00118 -0.97274 D32 2.14783 0.00000 0.00000 0.00121 0.00121 2.14904 D33 2.36454 -0.00000 0.00000 0.00084 0.00084 2.36538 D34 -0.79689 -0.00000 0.00000 0.00087 0.00087 -0.79602 D35 3.13499 -0.00000 0.00000 0.00002 0.00002 3.13501 D36 -0.01742 -0.00000 0.00000 -0.00000 -0.00000 -0.01743 D37 0.01302 0.00000 0.00000 -0.00000 -0.00000 0.01301 D38 -3.13940 -0.00000 0.00000 -0.00003 -0.00003 -3.13943 D39 -3.14091 0.00000 0.00000 -0.00002 -0.00002 -3.14093 D40 0.00598 0.00000 0.00000 -0.00003 -0.00003 0.00595 D41 -0.01894 0.00000 0.00000 0.00001 0.00001 -0.01893 D42 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D43 -0.00217 -0.00000 0.00000 -0.00001 -0.00001 -0.00218 D44 3.13516 0.00000 0.00000 0.00001 0.00001 3.13517 D45 -3.13288 0.00000 0.00000 0.00002 0.00002 -3.13286 D46 0.00445 0.00000 0.00000 0.00004 0.00004 0.00449 D47 0.61302 0.00000 0.00000 -0.00064 -0.00064 0.61238 D48 -2.53938 -0.00000 0.00000 -0.00066 -0.00066 -2.54005 D49 -0.00290 0.00000 0.00000 0.00002 0.00002 -0.00288 D50 3.14131 0.00000 0.00000 0.00002 0.00002 3.14132 D51 -3.14021 0.00000 0.00000 -0.00001 -0.00001 -3.14022 D52 0.00399 -0.00000 0.00000 -0.00001 -0.00001 0.00399 D53 -0.00308 -0.00000 0.00000 -0.00001 -0.00001 -0.00309 D54 -3.13842 -0.00000 0.00000 -0.00002 -0.00002 -3.13844 D55 3.13590 -0.00000 0.00000 -0.00001 -0.00001 3.13589 D56 0.00056 -0.00000 0.00000 -0.00002 -0.00002 0.00054 D57 0.01407 -0.00000 0.00000 -0.00001 -0.00001 0.01407 D58 -3.13288 0.00000 0.00000 0.00001 0.00001 -3.13287 D59 -3.13374 0.00000 0.00000 0.00000 0.00000 -3.13374 D60 0.00249 0.00000 0.00000 0.00001 0.00001 0.00251 D61 -0.33391 -0.00000 0.00000 0.00174 0.00174 -0.33217 D62 3.12247 -0.00000 0.00000 -0.00002 -0.00002 3.12245 D63 -0.00900 -0.00000 0.00000 -0.00002 -0.00002 -0.00902 D64 -0.01648 0.00000 0.00000 0.00003 0.00003 -0.01645 D65 3.13523 0.00000 0.00000 0.00004 0.00004 3.13527 D66 -3.12155 0.00000 0.00000 0.00001 0.00001 -3.12154 D67 0.03452 0.00000 0.00000 0.00002 0.00002 0.03454 D68 0.01734 -0.00000 0.00000 -0.00005 -0.00005 0.01729 D69 -3.10978 -0.00000 0.00000 -0.00004 -0.00004 -3.10982 D70 0.00591 0.00000 0.00000 0.00002 0.00002 0.00593 D71 -3.13522 -0.00000 0.00000 -0.00001 -0.00001 -3.13523 D72 3.13736 0.00000 0.00000 0.00001 0.00001 3.13738 D73 -0.00376 -0.00000 0.00000 -0.00002 -0.00002 -0.00379 D74 0.00418 -0.00000 0.00000 -0.00006 -0.00006 0.00412 D75 3.13996 -0.00000 0.00000 -0.00002 -0.00002 3.13994 D76 -3.13788 -0.00000 0.00000 -0.00002 -0.00002 -3.13790 D77 -0.00210 0.00000 0.00000 0.00001 0.00001 -0.00209 D78 -0.00329 0.00000 0.00000 0.00004 0.00004 -0.00325 D79 3.13055 0.00000 0.00000 0.00003 0.00003 3.13058 D80 -3.13907 0.00000 0.00000 0.00001 0.00001 -3.13906 D81 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D82 -0.00770 0.00000 0.00000 0.00001 0.00001 -0.00769 D83 3.11944 -0.00000 0.00000 0.00001 0.00001 3.11945 D84 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D85 -0.01443 0.00000 0.00000 0.00002 0.00002 -0.01441 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003237 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-5.459963D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.038720 0.084299 0.082706 2 6 0 0.001590 0.034597 2.268257 3 6 0 1.347732 -0.002169 2.556610 4 6 0 2.169268 0.461201 0.541393 5 7 0 1.160309 0.327784 -0.116883 6 6 0 3.591580 0.637840 0.380215 7 6 0 4.278974 1.585018 1.148777 8 6 0 5.649142 1.747812 0.997483 9 6 0 6.349566 0.968282 0.082084 10 6 0 5.673779 0.020103 -0.681428 11 6 0 4.305745 -0.153840 -0.531326 12 1 0 3.777837 -0.895268 -1.116990 13 1 0 6.215914 -0.590826 -1.393108 14 1 0 7.418817 1.097058 -0.034653 15 1 0 6.170718 2.487560 1.592638 16 1 0 3.732983 2.197357 1.855356 17 1 0 1.795891 0.905737 2.947085 18 6 0 2.074760 -1.252705 2.873209 19 6 0 3.166570 -1.220358 3.747158 20 6 0 3.854097 -2.382003 4.080419 21 6 0 3.466920 -3.602702 3.539221 22 6 0 2.389054 -3.648207 2.658286 23 6 0 1.703726 -2.487563 2.325225 24 1 0 0.880371 -2.537184 1.622300 25 1 0 2.085284 -4.593066 2.222640 26 1 0 4.001643 -4.509323 3.795814 27 1 0 4.693279 -2.332204 4.764459 28 1 0 3.474166 -0.273679 4.177915 29 1 0 -0.538640 0.969714 2.301127 30 1 0 -0.596682 -0.864609 2.245063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186488 0.000000 3 C 2.837239 1.377170 0.000000 4 C 2.286408 2.804083 2.225024 0.000000 5 N 1.239674 2.667861 2.700289 1.212075 0.000000 6 C 3.684290 4.100809 3.190793 1.442273 2.500864 7 C 4.693735 4.685409 3.618471 2.466321 3.592855 8 C 5.996321 6.036954 4.898514 3.738035 4.838172 9 C 6.449157 6.778490 5.664221 4.235916 5.232420 10 C 5.763737 6.393323 5.403709 3.737841 4.559034 11 C 4.394100 5.137988 4.278807 2.468508 3.208970 12 H 4.118850 5.156024 4.494259 2.679129 3.057372 13 H 6.461755 7.239791 6.296506 4.606994 5.294501 14 H 7.526906 7.838845 6.691863 5.319202 6.306146 15 H 6.827348 6.673203 5.512639 4.606826 5.717630 16 H 4.672584 4.332588 3.319502 2.680661 3.742149 17 H 3.499318 2.106943 1.085178 2.474748 3.182121 18 C 3.747170 2.514189 1.480759 2.895475 3.503544 19 C 5.040261 3.712029 2.491900 3.754888 4.620892 20 C 6.100687 4.895477 3.777231 4.842227 5.675983 21 C 6.150690 5.182066 4.291891 5.214037 5.842626 22 C 5.143861 4.406263 3.793190 4.627826 5.001988 23 C 3.831381 3.043321 2.521399 3.477642 3.766347 24 H 3.176044 2.793487 2.741835 3.438012 3.363208 25 H 5.564931 5.075345 4.661744 5.327219 5.526637 26 H 7.156330 6.243481 5.375250 6.217311 6.839589 27 H 7.081675 5.817621 4.636416 5.657564 6.586723 28 H 5.407334 3.974999 2.687764 3.932824 4.915382 29 H 2.440343 1.080450 2.137340 3.269253 3.024115 30 H 2.426424 1.080295 2.149793 3.508667 3.176099 6 7 8 9 10 6 C 0.000000 7 C 1.400124 0.000000 8 C 2.417978 1.388075 0.000000 9 C 2.793665 2.409471 1.391480 0.000000 10 C 2.417486 2.782821 2.409217 1.392366 0.000000 11 C 1.402745 2.418076 2.785364 2.410941 1.387193 12 H 2.150984 3.396566 3.867641 3.394759 2.149934 13 H 3.397267 3.866163 3.391958 2.150551 1.083343 14 H 3.876950 3.390757 2.149544 1.083286 2.150188 15 H 3.397556 2.142496 1.083272 2.149875 3.392148 16 H 2.151309 1.082737 2.147022 3.391405 3.865540 17 H 3.144056 3.140228 4.399725 5.380344 5.384094 18 C 3.477057 3.985586 5.029678 5.567507 5.216169 19 C 3.869088 3.982356 4.746990 5.324883 5.238054 20 C 4.783291 4.950989 5.457293 5.782599 5.635294 21 C 5.289334 5.769410 6.312728 6.415243 5.984047 22 C 5.000588 5.765159 6.519468 6.605638 5.949757 23 C 4.137051 4.960025 5.938654 6.209539 5.575811 24 H 4.355939 5.363513 6.441488 6.676276 5.901156 25 H 5.746811 6.643356 7.376234 7.327665 6.526272 26 H 6.190941 6.650166 7.049585 7.022014 6.584635 27 H 5.408928 5.346909 5.634742 5.963316 6.012688 28 H 3.907324 3.643919 4.351102 5.156183 5.342080 29 H 4.567139 4.991584 6.371308 7.236818 6.956403 30 H 4.824577 5.565477 6.884149 7.502555 6.976084 11 12 13 14 15 11 C 0.000000 12 H 1.082315 0.000000 13 H 2.140648 2.472478 0.000000 14 H 3.391556 4.289237 2.478170 0.000000 15 H 3.868635 4.950908 4.288727 2.477766 0.000000 16 H 3.398887 4.289660 4.948881 4.285810 2.468966 17 H 4.418304 4.867076 6.372879 6.367470 4.845183 18 C 4.216118 4.353150 5.982366 6.521963 5.692655 19 C 4.554185 4.913173 6.009754 6.144438 5.235983 20 C 5.141681 5.406408 6.224627 6.461030 5.938723 21 C 5.400706 5.395106 6.399706 7.104774 6.941974 22 C 5.104697 4.874433 6.356590 7.420781 7.285893 23 C 4.514049 4.322751 6.146824 7.147083 6.726258 24 H 4.695915 4.312181 6.430321 7.661886 7.296349 25 H 5.676398 5.262278 6.793649 8.119080 8.198959 26 H 6.147100 6.103041 6.868953 7.601386 7.649525 27 H 5.739407 6.123256 6.577724 6.497683 5.955955 28 H 4.783600 5.339907 6.217239 5.931688 4.645373 29 H 5.723043 5.813230 7.855358 8.294167 6.915294 30 H 5.678672 5.517314 7.728047 8.561161 7.580263 16 17 18 19 20 16 H 0.000000 17 H 2.571474 0.000000 18 C 3.960892 2.177636 0.000000 19 C 3.947216 2.653141 1.398887 0.000000 20 C 5.092751 4.041026 2.428726 1.390387 0.000000 21 C 6.045402 4.844481 2.811435 2.410190 1.390291 22 C 6.051567 4.601484 2.425572 2.772116 2.402517 23 C 5.127098 3.451042 1.401009 2.401587 2.777759 24 H 5.532413 3.800913 2.154350 3.387589 3.861279 25 H 6.997118 5.553864 3.403140 3.855969 3.386568 26 H 6.986924 5.908346 3.894821 3.393671 2.151339 27 H 5.468270 4.709774 3.405699 2.145214 1.083797 28 H 3.401071 2.392190 2.149207 1.084605 2.144501 29 H 4.466831 2.423094 3.477971 4.540485 5.804827 30 H 5.317283 3.058000 2.771604 4.067544 5.047817 21 22 23 24 25 21 C 0.000000 22 C 1.392808 0.000000 23 C 2.413748 1.388416 0.000000 24 H 3.391188 2.140973 1.083734 0.000000 25 H 2.150145 1.083892 2.142254 2.457413 0.000000 26 H 1.083387 2.153122 3.395669 4.284371 2.480790 27 H 2.149263 3.387814 3.861532 4.945043 4.286488 28 H 3.389747 3.856707 3.386474 4.287470 4.940567 29 H 6.203578 5.479430 4.120867 3.843531 6.151070 30 H 5.068024 4.102900 2.816431 2.316684 4.592912 26 27 28 29 30 26 H 0.000000 27 H 2.481225 0.000000 28 H 4.285430 2.463290 0.000000 29 H 7.271045 6.659102 4.601192 0.000000 30 H 6.069049 6.040271 4.544989 1.836097 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.756129 3.241242 0.688574 2 6 0 1.909727 2.286813 -0.904852 3 6 0 1.246904 1.095860 -1.102069 4 6 0 -0.592628 1.496933 0.083676 5 7 0 -0.234888 2.496760 0.668052 6 6 0 -1.663241 0.530545 0.078028 7 6 0 -2.236169 0.115687 -1.130273 8 6 0 -3.261159 -0.820334 -1.133749 9 6 0 -3.724656 -1.354911 0.064422 10 6 0 -3.155698 -0.951695 1.269572 11 6 0 -2.126181 -0.022038 1.281370 12 1 0 -1.675631 0.288168 2.215277 13 1 0 -3.511712 -1.367681 2.204366 14 1 0 -4.524846 -2.085104 0.059561 15 1 0 -3.701807 -1.130266 -2.073562 16 1 0 -1.881264 0.537452 -2.062194 17 1 0 0.646451 1.005912 -2.001500 18 6 0 1.688704 -0.185715 -0.506230 19 6 0 1.451708 -1.386256 -1.184034 20 6 0 1.875145 -2.602403 -0.659759 21 6 0 2.540208 -2.643624 0.560446 22 6 0 2.772516 -1.457253 1.252163 23 6 0 2.348399 -0.243378 0.728397 24 1 0 2.518707 0.668302 1.289034 25 1 0 3.281022 -1.479067 2.209120 26 1 0 2.869999 -3.589875 0.972241 27 1 0 1.684973 -3.518631 -1.206547 28 1 0 0.937196 -1.364583 -2.138589 29 1 0 1.719071 3.131465 -1.551061 30 1 0 2.791551 2.347271 -0.283749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5785013 0.3979463 0.2901138 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.8298862681 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000127 0.000091 0.000023 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) = -709.468008138 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0042 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 8 0.000004487 0.000001940 -0.000005080 2 6 -0.000001171 -0.000000708 0.000008463 3 6 -0.000005048 0.000001607 -0.000002481 4 6 0.000001017 0.000001060 0.000006245 5 7 -0.000003778 -0.000001964 -0.000000472 6 6 0.000000752 -0.000000366 0.000000129 7 6 -0.000002555 -0.000001232 -0.000000661 8 6 0.000000151 -0.000000333 0.000001065 9 6 0.000000175 0.000000649 0.000000319 10 6 0.000000096 0.000000568 -0.000000184 11 6 0.000000125 0.000000693 0.000000490 12 1 0.000000146 0.000000481 -0.000000057 13 1 0.000000208 0.000000535 0.000000271 14 1 0.000000122 0.000000300 0.000000478 15 1 -0.000000191 0.000000165 0.000000695 16 1 0.000001211 0.000001817 0.000002251 17 1 0.000003375 -0.000000654 -0.000006551 18 6 0.000000883 -0.000001713 0.000000682 19 6 -0.000000832 -0.000000356 0.000000446 20 6 0.000001011 -0.000000327 -0.000001774 21 6 -0.000001136 -0.000000440 0.000000796 22 6 0.000000608 -0.000000190 -0.000001246 23 6 0.000000379 0.000000709 -0.000000968 24 1 -0.000000094 -0.000000080 -0.000000575 25 1 -0.000000059 -0.000000056 -0.000000877 26 1 -0.000000106 -0.000000377 -0.000000731 27 1 -0.000000226 -0.000000493 -0.000000134 28 1 -0.000000117 -0.000000577 0.000000222 29 1 -0.000000263 -0.000000233 0.000001198 30 1 0.000000831 -0.000000424 -0.000001959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008463 RMS 0.000001883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004482 RMS 0.000000830 Search for a saddle point. Step number 25 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 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 --- -0.00499 0.00034 0.00244 0.00488 0.01260 Eigenvalues --- 0.01688 0.01774 0.01849 0.01973 0.02117 Eigenvalues --- 0.02143 0.02155 0.02171 0.02187 0.02198 Eigenvalues --- 0.02199 0.02203 0.02216 0.02217 0.02218 Eigenvalues --- 0.02223 0.02231 0.02237 0.02584 0.02782 Eigenvalues --- 0.04309 0.04855 0.05127 0.06004 0.07409 Eigenvalues --- 0.08923 0.10462 0.12096 0.12255 0.14810 Eigenvalues --- 0.15989 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16620 Eigenvalues --- 0.21431 0.21998 0.21999 0.22000 0.22149 Eigenvalues --- 0.23090 0.23453 0.23464 0.24951 0.33341 Eigenvalues --- 0.34154 0.34335 0.35444 0.35553 0.35566 Eigenvalues --- 0.35573 0.35616 0.35621 0.35645 0.35645 Eigenvalues --- 0.35737 0.35953 0.35969 0.37758 0.40790 Eigenvalues --- 0.42222 0.42257 0.42446 0.45404 0.46098 Eigenvalues --- 0.46132 0.46491 0.47154 0.47190 0.47432 Eigenvalues --- 0.47868 0.48813 0.83938 0.97390 Eigenvectors required to have negative eigenvalues: R6 R22 R1 D33 D34 1 0.52805 0.28612 0.26337 0.22708 0.22463 A11 D10 D23 D7 D2 1 -0.16312 0.15636 -0.15336 0.15176 -0.15007 RFO step: Lambda0=1.503510857D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015698 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 4.13186 0.00000 0.00000 0.00007 0.00007 4.13194 R2 2.34264 -0.00000 0.00000 -0.00001 -0.00001 2.34264 R3 2.60247 -0.00000 0.00000 -0.00000 -0.00000 2.60247 R4 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R5 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R6 4.20469 -0.00000 0.00000 -0.00006 -0.00006 4.20463 R7 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05069 R8 2.79823 0.00000 0.00000 0.00001 0.00001 2.79824 R9 2.29049 0.00000 0.00000 0.00000 0.00000 2.29049 R10 2.72550 -0.00000 0.00000 0.00000 0.00000 2.72550 R11 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R12 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65081 R13 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R14 2.04608 0.00000 0.00000 0.00000 0.00000 2.04608 R15 2.62952 0.00000 0.00000 -0.00000 -0.00000 2.62951 R16 2.04709 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R17 2.63119 -0.00000 0.00000 0.00000 0.00000 2.63119 R18 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R19 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R20 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R21 2.04528 0.00000 0.00000 0.00000 0.00000 2.04528 R22 4.85938 -0.00000 0.00000 -0.00048 -0.00048 4.85890 R23 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R24 2.64752 -0.00000 0.00000 -0.00000 -0.00000 2.64752 R25 2.62745 -0.00000 0.00000 -0.00000 -0.00000 2.62745 R26 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R27 2.62727 -0.00000 0.00000 -0.00000 -0.00000 2.62727 R28 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R29 2.63203 0.00000 0.00000 -0.00000 -0.00000 2.63202 R30 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R31 2.62373 0.00000 0.00000 0.00000 0.00000 2.62373 R32 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04826 R33 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 A1 1.71890 0.00000 0.00000 -0.00001 -0.00001 1.71889 A2 1.80074 -0.00000 0.00000 -0.00003 -0.00003 1.80071 A3 1.57231 0.00000 0.00000 0.00002 0.00002 1.57233 A4 1.55805 0.00000 0.00000 -0.00002 -0.00002 1.55803 A5 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A6 2.12187 -0.00000 0.00000 -0.00000 -0.00000 2.12187 A7 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 A8 1.73727 0.00000 0.00000 0.00003 0.00003 1.73731 A9 2.04506 0.00000 0.00000 0.00000 0.00000 2.04506 A10 2.14985 -0.00000 0.00000 -0.00000 -0.00000 2.14985 A11 1.56998 -0.00000 0.00000 -0.00001 -0.00001 1.56997 A12 1.76017 -0.00000 0.00000 -0.00003 -0.00003 1.76014 A13 2.01182 -0.00000 0.00000 -0.00000 -0.00000 2.01182 A14 1.73312 0.00000 0.00000 0.00001 0.00001 1.73313 A15 2.08385 0.00000 0.00000 0.00002 0.00002 2.08387 A16 2.45544 -0.00000 0.00000 -0.00003 -0.00003 2.45541 A17 2.40284 0.00000 0.00000 0.00001 0.00001 2.40285 A18 2.10095 -0.00000 0.00000 0.00000 0.00000 2.10095 A19 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A20 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08122 A21 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A22 2.08661 0.00000 0.00000 0.00001 0.00001 2.08661 A23 2.09736 -0.00000 0.00000 -0.00001 -0.00001 2.09735 A24 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A25 2.08918 -0.00000 0.00000 -0.00000 -0.00000 2.08918 A26 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A27 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A28 2.09571 0.00000 0.00000 0.00000 0.00000 2.09572 A29 2.09546 -0.00000 0.00000 -0.00000 -0.00000 2.09546 A30 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A31 2.09598 0.00000 0.00000 -0.00000 -0.00000 2.09598 A32 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A33 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A34 2.08281 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A35 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A36 1.95288 -0.00000 0.00000 0.00015 0.00015 1.95304 A37 2.18777 0.00000 0.00000 0.00002 0.00002 2.18779 A38 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A39 2.13024 -0.00000 0.00000 -0.00000 -0.00000 2.13023 A40 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 A41 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11340 A42 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A43 2.08726 -0.00000 0.00000 -0.00000 -0.00000 2.08726 A44 2.09735 -0.00000 0.00000 -0.00000 -0.00000 2.09735 A45 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A46 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A47 2.08336 0.00000 0.00000 0.00000 0.00000 2.08336 A48 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A49 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A50 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A51 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A52 2.08744 -0.00000 0.00000 -0.00000 -0.00000 2.08744 A53 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A54 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A55 2.08556 -0.00000 0.00000 -0.00000 -0.00000 2.08556 D1 -0.21861 0.00000 0.00000 0.00003 0.00003 -0.21858 D2 1.89844 0.00000 0.00000 0.00004 0.00004 1.89848 D3 -2.35369 0.00000 0.00000 0.00004 0.00004 -2.35365 D4 0.05969 -0.00000 0.00000 -0.00002 -0.00002 0.05967 D5 0.20034 -0.00000 0.00000 -0.00002 -0.00002 0.20032 D6 1.85656 -0.00000 0.00000 -0.00001 -0.00001 1.85655 D7 -1.71516 -0.00000 0.00000 -0.00001 -0.00001 -1.71517 D8 -1.50984 -0.00000 0.00000 -0.00003 -0.00003 -1.50987 D9 0.14638 -0.00000 0.00000 -0.00002 -0.00002 0.14636 D10 2.85784 -0.00000 0.00000 -0.00002 -0.00002 2.85782 D11 1.89998 -0.00000 0.00000 -0.00006 -0.00006 1.89992 D12 -2.72698 -0.00000 0.00000 -0.00006 -0.00006 -2.72703 D13 -0.01552 -0.00000 0.00000 -0.00005 -0.00005 -0.01557 D14 -0.21296 -0.00000 0.00000 0.00002 0.00002 -0.21295 D15 3.05432 0.00000 0.00000 -0.00000 -0.00000 3.05432 D16 -2.26508 -0.00000 0.00000 0.00001 0.00001 -2.26507 D17 1.00221 -0.00000 0.00000 -0.00001 -0.00001 1.00220 D18 1.99786 -0.00000 0.00000 0.00002 0.00002 1.99787 D19 -1.01804 0.00000 0.00000 -0.00000 -0.00000 -1.01805 D20 -2.10557 -0.00000 0.00000 -0.00024 -0.00024 -2.10581 D21 -0.34784 0.00000 0.00000 -0.00021 -0.00021 -0.34805 D22 1.43225 -0.00000 0.00000 -0.00024 -0.00024 1.43201 D23 -2.59663 0.00000 0.00000 0.00006 0.00006 -2.59656 D24 0.54216 0.00000 0.00000 0.00007 0.00007 0.54223 D25 1.78273 -0.00000 0.00000 0.00004 0.00004 1.78278 D26 -1.36166 -0.00000 0.00000 0.00005 0.00005 -1.36161 D27 0.12227 0.00000 0.00000 0.00007 0.00007 0.12234 D28 -3.02213 0.00000 0.00000 0.00007 0.00007 -3.02206 D29 0.05981 0.00000 0.00000 0.00000 0.00000 0.05981 D30 3.02814 -0.00000 0.00000 0.00004 0.00004 3.02818 D31 -0.97274 -0.00000 0.00000 0.00024 0.00024 -0.97251 D32 2.14904 -0.00000 0.00000 0.00026 0.00026 2.14929 D33 2.36538 -0.00000 0.00000 0.00020 0.00020 2.36558 D34 -0.79602 -0.00000 0.00000 0.00022 0.00022 -0.79580 D35 3.13501 -0.00000 0.00000 0.00001 0.00001 3.13502 D36 -0.01743 -0.00000 0.00000 0.00002 0.00002 -0.01741 D37 0.01301 -0.00000 0.00000 -0.00001 -0.00001 0.01300 D38 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D39 -3.14093 -0.00000 0.00000 -0.00002 -0.00002 -3.14095 D40 0.00595 -0.00000 0.00000 -0.00002 -0.00002 0.00593 D41 -0.01893 0.00000 0.00000 -0.00000 -0.00000 -0.01893 D42 3.12795 0.00000 0.00000 0.00000 0.00000 3.12795 D43 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 D44 3.13517 0.00000 0.00000 0.00001 0.00001 3.13518 D45 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D46 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D47 0.61238 -0.00000 0.00000 -0.00017 -0.00017 0.61220 D48 -2.54005 -0.00000 0.00000 -0.00016 -0.00016 -2.54021 D49 -0.00288 -0.00000 0.00000 -0.00001 -0.00001 -0.00289 D50 3.14132 -0.00000 0.00000 -0.00001 -0.00001 3.14132 D51 -3.14022 0.00000 0.00000 -0.00000 -0.00000 -3.14022 D52 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D53 -0.00309 -0.00000 0.00000 -0.00000 -0.00000 -0.00309 D54 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13843 D55 3.13589 -0.00000 0.00000 -0.00000 -0.00000 3.13589 D56 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D57 0.01407 0.00000 0.00000 0.00001 0.00001 0.01407 D58 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D59 -3.13374 -0.00000 0.00000 0.00000 0.00000 -3.13374 D60 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D61 -0.33217 -0.00000 0.00000 0.00041 0.00041 -0.33176 D62 3.12245 0.00000 0.00000 0.00001 0.00001 3.12246 D63 -0.00902 0.00000 0.00000 0.00001 0.00001 -0.00901 D64 -0.01645 -0.00000 0.00000 0.00000 0.00000 -0.01644 D65 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D66 -3.12154 -0.00000 0.00000 -0.00000 -0.00000 -3.12154 D67 0.03454 -0.00000 0.00000 -0.00001 -0.00001 0.03453 D68 0.01729 0.00000 0.00000 0.00000 0.00000 0.01730 D69 -3.10982 0.00000 0.00000 -0.00000 -0.00000 -3.10982 D70 0.00593 -0.00000 0.00000 -0.00002 -0.00002 0.00591 D71 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D72 3.13738 -0.00000 0.00000 -0.00002 -0.00002 3.13736 D73 -0.00379 0.00000 0.00000 0.00001 0.00001 -0.00378 D74 0.00412 0.00000 0.00000 0.00003 0.00003 0.00415 D75 3.13994 0.00000 0.00000 0.00001 0.00001 3.13995 D76 -3.13790 0.00000 0.00000 0.00001 0.00001 -3.13789 D77 -0.00209 -0.00000 0.00000 -0.00001 -0.00001 -0.00210 D78 -0.00325 -0.00000 0.00000 -0.00002 -0.00002 -0.00327 D79 3.13058 -0.00000 0.00000 -0.00001 -0.00001 3.13057 D80 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D81 -0.00523 0.00000 0.00000 0.00001 0.00001 -0.00523 D82 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D83 3.11945 0.00000 0.00000 0.00001 0.00001 3.11946 D84 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D85 -0.01441 -0.00000 0.00000 0.00000 0.00000 -0.01441 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-9.161058D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1865 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2397 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3772 -DE/DX = 0.0 ! ! R4 R(2,29) 1.0805 -DE/DX = 0.0 ! ! R5 R(2,30) 1.0803 -DE/DX = 0.0 ! ! R6 R(3,4) 2.225 -DE/DX = 0.0 ! ! R7 R(3,17) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,18) 1.4808 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2121 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4423 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4001 -DE/DX = 0.0 ! ! R12 R(6,11) 1.4027 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3881 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0827 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3915 -DE/DX = 0.0 ! ! R16 R(8,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3924 -DE/DX = 0.0 ! ! R18 R(9,14) 1.0833 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3872 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0833 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0823 -DE/DX = 0.0 ! ! R22 R(16,17) 2.5715 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3989 -DE/DX = 0.0 ! ! R24 R(18,23) 1.401 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3904 -DE/DX = 0.0 ! ! R26 R(19,28) 1.0846 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3903 -DE/DX = 0.0 ! ! R28 R(20,27) 1.0838 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3928 -DE/DX = 0.0 ! ! R30 R(21,26) 1.0834 -DE/DX = 0.0 ! ! R31 R(22,23) 1.3884 -DE/DX = 0.0 ! ! R32 R(22,25) 1.0839 -DE/DX = 0.0 ! ! R33 R(23,24) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,5) 98.4859 -DE/DX = 0.0 ! ! A2 A(1,2,3) 103.1745 -DE/DX = 0.0 ! ! A3 A(1,2,29) 90.0869 -DE/DX = 0.0 ! ! A4 A(1,2,30) 89.2695 -DE/DX = 0.0 ! ! A5 A(3,2,29) 120.3628 -DE/DX = 0.0 ! ! A6 A(3,2,30) 121.5741 -DE/DX = 0.0 ! ! A7 A(29,2,30) 116.3694 -DE/DX = 0.0 ! ! A8 A(2,3,4) 99.5385 -DE/DX = 0.0 ! ! A9 A(2,3,17) 117.1733 -DE/DX = 0.0 ! ! A10 A(2,3,18) 123.1775 -DE/DX = 0.0 ! ! A11 A(4,3,17) 89.953 -DE/DX = 0.0 ! ! A12 A(4,3,18) 100.8501 -DE/DX = 0.0 ! ! A13 A(17,3,18) 115.2687 -DE/DX = 0.0 ! ! A14 A(3,4,5) 99.3005 -DE/DX = 0.0 ! ! A15 A(3,4,6) 119.3956 -DE/DX = 0.0 ! ! A16 A(5,4,6) 140.6865 -DE/DX = 0.0 ! ! A17 A(1,5,4) 137.6727 -DE/DX = 0.0 ! ! A18 A(4,6,7) 120.3756 -DE/DX = 0.0 ! ! A19 A(4,6,11) 120.3693 -DE/DX = 0.0 ! ! A20 A(7,6,11) 119.2455 -DE/DX = 0.0 ! ! A21 A(6,7,8) 120.2735 -DE/DX = 0.0 ! ! A22 A(6,7,16) 119.5537 -DE/DX = 0.0 ! ! A23 A(8,7,16) 120.1699 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.1903 -DE/DX = 0.0 ! ! A25 A(7,8,15) 119.7012 -DE/DX = 0.0 ! ! A26 A(9,8,15) 120.108 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.8631 -DE/DX = 0.0 ! ! A28 A(8,9,14) 120.0756 -DE/DX = 0.0 ! ! A29 A(10,9,14) 120.0611 -DE/DX = 0.0 ! ! A30 A(9,10,11) 120.3116 -DE/DX = 0.0 ! ! A31 A(9,10,13) 120.0909 -DE/DX = 0.0 ! ! A32 A(11,10,13) 119.5965 -DE/DX = 0.0 ! ! A33 A(6,11,10) 120.1082 -DE/DX = 0.0 ! ! A34 A(6,11,12) 119.3359 -DE/DX = 0.0 ! ! A35 A(10,11,12) 120.5552 -DE/DX = 0.0 ! ! A36 A(7,16,17) 111.8919 -DE/DX = 0.0 ! ! A37 A(3,17,16) 125.35 -DE/DX = 0.0 ! ! A38 A(3,18,19) 119.8184 -DE/DX = 0.0 ! ! A39 A(3,18,23) 122.0535 -DE/DX = 0.0 ! ! A40 A(19,18,23) 118.1279 -DE/DX = 0.0 ! ! A41 A(18,19,20) 121.0887 -DE/DX = 0.0 ! ! A42 A(18,19,28) 119.3177 -DE/DX = 0.0 ! ! A43 A(20,19,28) 119.5911 -DE/DX = 0.0 ! ! A44 A(19,20,21) 120.1694 -DE/DX = 0.0 ! ! A45 A(19,20,27) 119.7206 -DE/DX = 0.0 ! ! A46 A(21,20,27) 120.1101 -DE/DX = 0.0 ! ! A47 A(20,21,22) 119.3675 -DE/DX = 0.0 ! ! A48 A(20,21,26) 120.3388 -DE/DX = 0.0 ! ! A49 A(22,21,26) 120.2929 -DE/DX = 0.0 ! ! A50 A(21,22,23) 120.4246 -DE/DX = 0.0 ! ! A51 A(21,22,25) 119.9723 -DE/DX = 0.0 ! ! A52 A(23,22,25) 119.6016 -DE/DX = 0.0 ! ! A53 A(18,23,22) 120.8144 -DE/DX = 0.0 ! ! A54 A(18,23,24) 119.6867 -DE/DX = 0.0 ! ! A55 A(22,23,24) 119.4937 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -12.5254 -DE/DX = 0.0 ! ! D2 D(5,1,2,29) 108.7728 -DE/DX = 0.0 ! ! D3 D(5,1,2,30) -134.8567 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 3.4198 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 11.4787 -DE/DX = 0.0 ! ! D6 D(1,2,3,17) 106.3733 -DE/DX = 0.0 ! ! D7 D(1,2,3,18) -98.2715 -DE/DX = 0.0 ! ! D8 D(29,2,3,4) -86.5075 -DE/DX = 0.0 ! ! D9 D(29,2,3,17) 8.3871 -DE/DX = 0.0 ! ! D10 D(29,2,3,18) 163.7423 -DE/DX = 0.0 ! ! D11 D(30,2,3,4) 108.8611 -DE/DX = 0.0 ! ! D12 D(30,2,3,17) -156.2443 -DE/DX = 0.0 ! ! D13 D(30,2,3,18) -0.8891 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) -12.2018 -DE/DX = 0.0 ! ! D15 D(2,3,4,6) 174.9999 -DE/DX = 0.0 ! ! D16 D(17,3,4,5) -129.7793 -DE/DX = 0.0 ! ! D17 D(17,3,4,6) 57.4224 -DE/DX = 0.0 ! ! D18 D(18,3,4,5) 114.4687 -DE/DX = 0.0 ! ! D19 D(18,3,4,6) -58.3296 -DE/DX = 0.0 ! ! D20 D(2,3,17,16) -120.6401 -DE/DX = 0.0 ! ! D21 D(4,3,17,16) -19.9295 -DE/DX = 0.0 ! ! D22 D(18,3,17,16) 82.0621 -DE/DX = 0.0 ! ! D23 D(2,3,18,19) -148.7758 -DE/DX = 0.0 ! ! D24 D(2,3,18,23) 31.0634 -DE/DX = 0.0 ! ! D25 D(4,3,18,19) 102.1432 -DE/DX = 0.0 ! ! D26 D(4,3,18,23) -78.0176 -DE/DX = 0.0 ! ! D27 D(17,3,18,19) 7.0056 -DE/DX = 0.0 ! ! D28 D(17,3,18,23) -173.1552 -DE/DX = 0.0 ! ! D29 D(3,4,5,1) 3.4268 -DE/DX = 0.0 ! ! D30 D(6,4,5,1) 173.4998 -DE/DX = 0.0 ! ! D31 D(3,4,6,7) -55.734 -DE/DX = 0.0 ! ! D32 D(3,4,6,11) 123.1308 -DE/DX = 0.0 ! ! D33 D(5,4,6,7) 135.5264 -DE/DX = 0.0 ! ! D34 D(5,4,6,11) -45.6088 -DE/DX = 0.0 ! ! D35 D(4,6,7,8) 179.623 -DE/DX = 0.0 ! ! D36 D(4,6,7,16) -0.9984 -DE/DX = 0.0 ! ! D37 D(11,6,7,8) 0.7455 -DE/DX = 0.0 ! ! D38 D(11,6,7,16) -179.8758 -DE/DX = 0.0 ! ! D39 D(4,6,11,10) -179.962 -DE/DX = 0.0 ! ! D40 D(4,6,11,12) 0.3408 -DE/DX = 0.0 ! ! D41 D(7,6,11,10) -1.0845 -DE/DX = 0.0 ! ! D42 D(7,6,11,12) 179.2183 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) -0.1251 -DE/DX = 0.0 ! ! D44 D(6,7,8,15) 179.6321 -DE/DX = 0.0 ! ! D45 D(16,7,8,9) -179.4999 -DE/DX = 0.0 ! ! D46 D(16,7,8,15) 0.2573 -DE/DX = 0.0 ! ! D47 D(6,7,16,17) 35.0867 -DE/DX = 0.0 ! ! D48 D(8,7,16,17) -145.534 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) -0.1651 -DE/DX = 0.0 ! ! D50 D(7,8,9,14) 179.9846 -DE/DX = 0.0 ! ! D51 D(15,8,9,10) -179.9213 -DE/DX = 0.0 ! ! D52 D(15,8,9,14) 0.2284 -DE/DX = 0.0 ! ! D53 D(8,9,10,11) -0.1769 -DE/DX = 0.0 ! ! D54 D(8,9,10,13) -179.8192 -DE/DX = 0.0 ! ! D55 D(14,9,10,11) 179.6734 -DE/DX = 0.0 ! ! D56 D(14,9,10,13) 0.0311 -DE/DX = 0.0 ! ! D57 D(9,10,11,6) 0.8061 -DE/DX = 0.0 ! ! D58 D(9,10,11,12) -179.5005 -DE/DX = 0.0 ! ! D59 D(13,10,11,6) -179.5499 -DE/DX = 0.0 ! ! D60 D(13,10,11,12) 0.1436 -DE/DX = 0.0 ! ! D61 D(7,16,17,3) -19.0319 -DE/DX = 0.0 ! ! D62 D(3,18,19,20) 178.9032 -DE/DX = 0.0 ! ! D63 D(3,18,19,28) -0.5169 -DE/DX = 0.0 ! ! D64 D(23,18,19,20) -0.9423 -DE/DX = 0.0 ! ! D65 D(23,18,19,28) 179.6377 -DE/DX = 0.0 ! ! D66 D(3,18,23,22) -178.851 -DE/DX = 0.0 ! ! D67 D(3,18,23,24) 1.9787 -DE/DX = 0.0 ! ! D68 D(19,18,23,22) 0.9908 -DE/DX = 0.0 ! ! D69 D(19,18,23,24) -178.1795 -DE/DX = 0.0 ! ! D70 D(18,19,20,21) 0.3399 -DE/DX = 0.0 ! ! D71 D(18,19,20,27) -179.6354 -DE/DX = 0.0 ! ! D72 D(28,19,20,21) 179.7584 -DE/DX = 0.0 ! ! D73 D(28,19,20,27) -0.2169 -DE/DX = 0.0 ! ! D74 D(19,20,21,22) 0.2363 -DE/DX = 0.0 ! ! D75 D(19,20,21,26) 179.9052 -DE/DX = 0.0 ! ! D76 D(27,20,21,22) -179.7885 -DE/DX = 0.0 ! ! D77 D(27,20,21,26) -0.1196 -DE/DX = 0.0 ! ! D78 D(20,21,22,23) -0.1859 -DE/DX = 0.0 ! ! D79 D(20,21,22,25) 179.3692 -DE/DX = 0.0 ! ! D80 D(26,21,22,23) -179.855 -DE/DX = 0.0 ! ! D81 D(26,21,22,25) -0.2998 -DE/DX = 0.0 ! ! D82 D(21,22,23,18) -0.4407 -DE/DX = 0.0 ! ! D83 D(21,22,23,24) 178.7312 -DE/DX = 0.0 ! ! D84 D(25,22,23,18) -179.9974 -DE/DX = 0.0 ! ! D85 D(25,22,23,24) -0.8256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.038720 0.084299 0.082706 2 6 0 0.001590 0.034597 2.268257 3 6 0 1.347732 -0.002169 2.556610 4 6 0 2.169268 0.461201 0.541393 5 7 0 1.160309 0.327784 -0.116883 6 6 0 3.591580 0.637840 0.380215 7 6 0 4.278974 1.585018 1.148777 8 6 0 5.649142 1.747812 0.997483 9 6 0 6.349566 0.968282 0.082084 10 6 0 5.673779 0.020103 -0.681428 11 6 0 4.305745 -0.153840 -0.531326 12 1 0 3.777837 -0.895268 -1.116990 13 1 0 6.215914 -0.590826 -1.393108 14 1 0 7.418817 1.097058 -0.034653 15 1 0 6.170718 2.487560 1.592638 16 1 0 3.732983 2.197357 1.855356 17 1 0 1.795891 0.905737 2.947085 18 6 0 2.074760 -1.252705 2.873209 19 6 0 3.166570 -1.220358 3.747158 20 6 0 3.854097 -2.382003 4.080419 21 6 0 3.466920 -3.602702 3.539221 22 6 0 2.389054 -3.648207 2.658286 23 6 0 1.703726 -2.487563 2.325225 24 1 0 0.880371 -2.537184 1.622300 25 1 0 2.085284 -4.593066 2.222640 26 1 0 4.001643 -4.509323 3.795814 27 1 0 4.693279 -2.332204 4.764459 28 1 0 3.474166 -0.273679 4.177915 29 1 0 -0.538640 0.969714 2.301127 30 1 0 -0.596682 -0.864609 2.245063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186488 0.000000 3 C 2.837239 1.377170 0.000000 4 C 2.286408 2.804083 2.225024 0.000000 5 N 1.239674 2.667861 2.700289 1.212075 0.000000 6 C 3.684290 4.100809 3.190793 1.442273 2.500864 7 C 4.693735 4.685409 3.618471 2.466321 3.592855 8 C 5.996321 6.036954 4.898514 3.738035 4.838172 9 C 6.449157 6.778490 5.664221 4.235916 5.232420 10 C 5.763737 6.393323 5.403709 3.737841 4.559034 11 C 4.394100 5.137988 4.278807 2.468508 3.208970 12 H 4.118850 5.156024 4.494259 2.679129 3.057372 13 H 6.461755 7.239791 6.296506 4.606994 5.294501 14 H 7.526906 7.838845 6.691863 5.319202 6.306146 15 H 6.827348 6.673203 5.512639 4.606826 5.717630 16 H 4.672584 4.332588 3.319502 2.680661 3.742149 17 H 3.499318 2.106943 1.085178 2.474748 3.182121 18 C 3.747170 2.514189 1.480759 2.895475 3.503544 19 C 5.040261 3.712029 2.491900 3.754888 4.620892 20 C 6.100687 4.895477 3.777231 4.842227 5.675983 21 C 6.150690 5.182066 4.291891 5.214037 5.842626 22 C 5.143861 4.406263 3.793190 4.627826 5.001988 23 C 3.831381 3.043321 2.521399 3.477642 3.766347 24 H 3.176044 2.793487 2.741835 3.438012 3.363208 25 H 5.564931 5.075345 4.661744 5.327219 5.526637 26 H 7.156330 6.243481 5.375250 6.217311 6.839589 27 H 7.081675 5.817621 4.636416 5.657564 6.586723 28 H 5.407334 3.974999 2.687764 3.932824 4.915382 29 H 2.440343 1.080450 2.137340 3.269253 3.024115 30 H 2.426424 1.080295 2.149793 3.508667 3.176099 6 7 8 9 10 6 C 0.000000 7 C 1.400124 0.000000 8 C 2.417978 1.388075 0.000000 9 C 2.793665 2.409471 1.391480 0.000000 10 C 2.417486 2.782821 2.409217 1.392366 0.000000 11 C 1.402745 2.418076 2.785364 2.410941 1.387193 12 H 2.150984 3.396566 3.867641 3.394759 2.149934 13 H 3.397267 3.866163 3.391958 2.150551 1.083343 14 H 3.876950 3.390757 2.149544 1.083286 2.150188 15 H 3.397556 2.142496 1.083272 2.149875 3.392148 16 H 2.151309 1.082737 2.147022 3.391405 3.865540 17 H 3.144056 3.140228 4.399725 5.380344 5.384094 18 C 3.477057 3.985586 5.029678 5.567507 5.216169 19 C 3.869088 3.982356 4.746990 5.324883 5.238054 20 C 4.783291 4.950989 5.457293 5.782599 5.635294 21 C 5.289334 5.769410 6.312728 6.415243 5.984047 22 C 5.000588 5.765159 6.519468 6.605638 5.949757 23 C 4.137051 4.960025 5.938654 6.209539 5.575811 24 H 4.355939 5.363513 6.441488 6.676276 5.901156 25 H 5.746811 6.643356 7.376234 7.327665 6.526272 26 H 6.190941 6.650166 7.049585 7.022014 6.584635 27 H 5.408928 5.346909 5.634742 5.963316 6.012688 28 H 3.907324 3.643919 4.351102 5.156183 5.342080 29 H 4.567139 4.991584 6.371308 7.236818 6.956403 30 H 4.824577 5.565477 6.884149 7.502555 6.976084 11 12 13 14 15 11 C 0.000000 12 H 1.082315 0.000000 13 H 2.140648 2.472478 0.000000 14 H 3.391556 4.289237 2.478170 0.000000 15 H 3.868635 4.950908 4.288727 2.477766 0.000000 16 H 3.398887 4.289660 4.948881 4.285810 2.468966 17 H 4.418304 4.867076 6.372879 6.367470 4.845183 18 C 4.216118 4.353150 5.982366 6.521963 5.692655 19 C 4.554185 4.913173 6.009754 6.144438 5.235983 20 C 5.141681 5.406408 6.224627 6.461030 5.938723 21 C 5.400706 5.395106 6.399706 7.104774 6.941974 22 C 5.104697 4.874433 6.356590 7.420781 7.285893 23 C 4.514049 4.322751 6.146824 7.147083 6.726258 24 H 4.695915 4.312181 6.430321 7.661886 7.296349 25 H 5.676398 5.262278 6.793649 8.119080 8.198959 26 H 6.147100 6.103041 6.868953 7.601386 7.649525 27 H 5.739407 6.123256 6.577724 6.497683 5.955955 28 H 4.783600 5.339907 6.217239 5.931688 4.645373 29 H 5.723043 5.813230 7.855358 8.294167 6.915294 30 H 5.678672 5.517314 7.728047 8.561161 7.580263 16 17 18 19 20 16 H 0.000000 17 H 2.571474 0.000000 18 C 3.960892 2.177636 0.000000 19 C 3.947216 2.653141 1.398887 0.000000 20 C 5.092751 4.041026 2.428726 1.390387 0.000000 21 C 6.045402 4.844481 2.811435 2.410190 1.390291 22 C 6.051567 4.601484 2.425572 2.772116 2.402517 23 C 5.127098 3.451042 1.401009 2.401587 2.777759 24 H 5.532413 3.800913 2.154350 3.387589 3.861279 25 H 6.997118 5.553864 3.403140 3.855969 3.386568 26 H 6.986924 5.908346 3.894821 3.393671 2.151339 27 H 5.468270 4.709774 3.405699 2.145214 1.083797 28 H 3.401071 2.392190 2.149207 1.084605 2.144501 29 H 4.466831 2.423094 3.477971 4.540485 5.804827 30 H 5.317283 3.058000 2.771604 4.067544 5.047817 21 22 23 24 25 21 C 0.000000 22 C 1.392808 0.000000 23 C 2.413748 1.388416 0.000000 24 H 3.391188 2.140973 1.083734 0.000000 25 H 2.150145 1.083892 2.142254 2.457413 0.000000 26 H 1.083387 2.153122 3.395669 4.284371 2.480790 27 H 2.149263 3.387814 3.861532 4.945043 4.286488 28 H 3.389747 3.856707 3.386474 4.287470 4.940567 29 H 6.203578 5.479430 4.120867 3.843531 6.151070 30 H 5.068024 4.102900 2.816431 2.316684 4.592912 26 27 28 29 30 26 H 0.000000 27 H 2.481225 0.000000 28 H 4.285430 2.463290 0.000000 29 H 7.271045 6.659102 4.601192 0.000000 30 H 6.069049 6.040271 4.544989 1.836097 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.756129 3.241242 0.688574 2 6 0 1.909727 2.286813 -0.904852 3 6 0 1.246904 1.095860 -1.102069 4 6 0 -0.592628 1.496933 0.083676 5 7 0 -0.234888 2.496760 0.668052 6 6 0 -1.663241 0.530545 0.078028 7 6 0 -2.236169 0.115687 -1.130273 8 6 0 -3.261159 -0.820334 -1.133749 9 6 0 -3.724656 -1.354911 0.064422 10 6 0 -3.155698 -0.951695 1.269572 11 6 0 -2.126181 -0.022038 1.281370 12 1 0 -1.675631 0.288168 2.215277 13 1 0 -3.511712 -1.367681 2.204366 14 1 0 -4.524846 -2.085104 0.059561 15 1 0 -3.701807 -1.130266 -2.073562 16 1 0 -1.881264 0.537452 -2.062194 17 1 0 0.646451 1.005912 -2.001500 18 6 0 1.688704 -0.185715 -0.506230 19 6 0 1.451708 -1.386256 -1.184034 20 6 0 1.875145 -2.602403 -0.659759 21 6 0 2.540208 -2.643624 0.560446 22 6 0 2.772516 -1.457253 1.252163 23 6 0 2.348399 -0.243378 0.728397 24 1 0 2.518707 0.668302 1.289034 25 1 0 3.281022 -1.479067 2.209120 26 1 0 2.869999 -3.589875 0.972241 27 1 0 1.684973 -3.518631 -1.206547 28 1 0 0.937196 -1.364583 -2.138589 29 1 0 1.719071 3.131465 -1.551061 30 1 0 2.791551 2.347271 -0.283749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5785013 0.3979463 0.2901138 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16281 -14.41638 -10.23392 -10.21774 -10.19671 Alpha occ. eigenvalues -- -10.19571 -10.19333 -10.19253 -10.19185 -10.19024 Alpha occ. eigenvalues -- -10.18840 -10.18704 -10.17551 -10.17528 -10.17432 Alpha occ. eigenvalues -- -10.17318 -10.17289 -1.13103 -0.89611 -0.86755 Alpha occ. eigenvalues -- -0.86419 -0.79811 -0.77790 -0.77006 -0.75097 Alpha occ. eigenvalues -- -0.73233 -0.64969 -0.63224 -0.62814 -0.60977 Alpha occ. eigenvalues -- -0.57142 -0.56780 -0.53075 -0.52041 -0.49990 Alpha occ. eigenvalues -- -0.48709 -0.48152 -0.46963 -0.45904 -0.45871 Alpha occ. eigenvalues -- -0.45284 -0.44441 -0.43960 -0.42499 -0.42013 Alpha occ. eigenvalues -- -0.39467 -0.38343 -0.38183 -0.37612 -0.36909 Alpha occ. eigenvalues -- -0.35107 -0.34554 -0.31513 -0.29138 -0.27725 Alpha occ. eigenvalues -- -0.26704 -0.25900 -0.24288 -0.23028 Alpha virt. eigenvalues -- -0.07143 -0.03461 -0.03088 -0.03051 -0.01549 Alpha virt. eigenvalues -- -0.00562 0.00737 0.00851 0.01884 0.02402 Alpha virt. eigenvalues -- 0.02913 0.02998 0.03811 0.04082 0.04486 Alpha virt. eigenvalues -- 0.05099 0.05152 0.05578 0.05752 0.06141 Alpha virt. eigenvalues -- 0.06981 0.07648 0.08130 0.08784 0.09169 Alpha virt. eigenvalues -- 0.09305 0.10335 0.10465 0.10901 0.11339 Alpha virt. eigenvalues -- 0.11569 0.12258 0.12370 0.12950 0.13415 Alpha virt. eigenvalues -- 0.13928 0.14135 0.14585 0.14928 0.15388 Alpha virt. eigenvalues -- 0.15458 0.15607 0.16276 0.16745 0.16787 Alpha virt. eigenvalues -- 0.17426 0.17629 0.18338 0.18613 0.18851 Alpha virt. eigenvalues -- 0.19245 0.19397 0.19515 0.20079 0.20249 Alpha virt. eigenvalues -- 0.20554 0.20901 0.21340 0.21454 0.21799 Alpha virt. eigenvalues -- 0.21990 0.22332 0.22649 0.22881 0.23120 Alpha virt. eigenvalues -- 0.23523 0.23802 0.24145 0.24640 0.24781 Alpha virt. eigenvalues -- 0.24896 0.25480 0.25951 0.26225 0.26567 Alpha virt. eigenvalues -- 0.26797 0.27565 0.27873 0.28330 0.28938 Alpha virt. eigenvalues -- 0.29106 0.29622 0.29918 0.30634 0.30677 Alpha virt. eigenvalues -- 0.31174 0.31492 0.32235 0.32446 0.32952 Alpha virt. eigenvalues -- 0.33577 0.34270 0.34458 0.35041 0.36582 Alpha virt. eigenvalues -- 0.37460 0.37681 0.38600 0.39457 0.40009 Alpha virt. eigenvalues -- 0.42189 0.44241 0.45750 0.47304 0.48644 Alpha virt. eigenvalues -- 0.49174 0.49808 0.50062 0.51044 0.51139 Alpha virt. eigenvalues -- 0.51350 0.51592 0.52497 0.52603 0.53199 Alpha virt. eigenvalues -- 0.53465 0.54189 0.54648 0.55260 0.55543 Alpha virt. eigenvalues -- 0.55985 0.56906 0.57606 0.58362 0.58562 Alpha virt. eigenvalues -- 0.59418 0.60230 0.61490 0.61994 0.62400 Alpha virt. eigenvalues -- 0.62770 0.63277 0.63554 0.63806 0.64382 Alpha virt. eigenvalues -- 0.64834 0.65273 0.65674 0.66454 0.66516 Alpha virt. eigenvalues -- 0.67301 0.67567 0.67689 0.68740 0.69444 Alpha virt. eigenvalues -- 0.69593 0.70043 0.70648 0.70982 0.71349 Alpha virt. eigenvalues -- 0.71768 0.72865 0.73293 0.73630 0.74185 Alpha virt. eigenvalues -- 0.74550 0.75743 0.76395 0.77055 0.77588 Alpha virt. eigenvalues -- 0.77940 0.78481 0.78560 0.79304 0.79531 Alpha virt. eigenvalues -- 0.80263 0.80618 0.80878 0.81387 0.82139 Alpha virt. eigenvalues -- 0.82673 0.83098 0.83602 0.83966 0.84369 Alpha virt. eigenvalues -- 0.84928 0.85571 0.86283 0.86574 0.87671 Alpha virt. eigenvalues -- 0.88706 0.89498 0.90124 0.91452 0.91908 Alpha virt. eigenvalues -- 0.92664 0.94200 0.96325 0.97898 0.98952 Alpha virt. eigenvalues -- 0.99325 1.00856 1.01146 1.03904 1.05314 Alpha virt. eigenvalues -- 1.07289 1.07906 1.09352 1.10227 1.11343 Alpha virt. eigenvalues -- 1.11724 1.12664 1.13664 1.15428 1.16234 Alpha virt. eigenvalues -- 1.16580 1.17666 1.19064 1.19925 1.21273 Alpha virt. eigenvalues -- 1.22233 1.22688 1.23112 1.23838 1.24472 Alpha virt. eigenvalues -- 1.25577 1.26103 1.26911 1.27713 1.28980 Alpha virt. eigenvalues -- 1.31240 1.31358 1.32150 1.32689 1.33086 Alpha virt. eigenvalues -- 1.33619 1.33911 1.34936 1.35477 1.36735 Alpha virt. eigenvalues -- 1.36932 1.37915 1.38930 1.39706 1.41211 Alpha virt. eigenvalues -- 1.43157 1.43850 1.45133 1.46698 1.47998 Alpha virt. eigenvalues -- 1.48519 1.50493 1.52071 1.52355 1.53382 Alpha virt. eigenvalues -- 1.54217 1.54510 1.55168 1.56166 1.58445 Alpha virt. eigenvalues -- 1.58736 1.60894 1.62431 1.62507 1.63107 Alpha virt. eigenvalues -- 1.64784 1.65927 1.67707 1.68037 1.69574 Alpha virt. eigenvalues -- 1.72588 1.74514 1.75782 1.76289 1.77670 Alpha virt. eigenvalues -- 1.78689 1.79830 1.81703 1.84102 1.86990 Alpha virt. eigenvalues -- 1.90925 1.92881 1.94065 1.94459 1.95285 Alpha virt. eigenvalues -- 1.97083 1.98504 1.99591 2.01870 2.08688 Alpha virt. eigenvalues -- 2.10002 2.11796 2.14885 2.18067 2.18413 Alpha virt. eigenvalues -- 2.20795 2.22902 2.24565 2.27368 2.28855 Alpha virt. eigenvalues -- 2.31945 2.32683 2.33729 2.34799 2.35973 Alpha virt. eigenvalues -- 2.38624 2.44873 2.48900 2.54093 2.57155 Alpha virt. eigenvalues -- 2.58314 2.60254 2.63242 2.63887 2.64923 Alpha virt. eigenvalues -- 2.65887 2.66739 2.67336 2.68220 2.69861 Alpha virt. eigenvalues -- 2.73425 2.74242 2.75639 2.76621 2.76924 Alpha virt. eigenvalues -- 2.77719 2.78314 2.79290 2.81681 2.82966 Alpha virt. eigenvalues -- 2.83344 2.85218 2.85414 2.85577 2.88286 Alpha virt. eigenvalues -- 2.89577 2.90463 2.91088 2.92513 2.94518 Alpha virt. eigenvalues -- 2.95577 2.99029 2.99607 3.01769 3.03029 Alpha virt. eigenvalues -- 3.03831 3.08565 3.09367 3.10019 3.10709 Alpha virt. eigenvalues -- 3.11302 3.12464 3.12582 3.13363 3.14980 Alpha virt. eigenvalues -- 3.15348 3.17754 3.19739 3.20406 3.21386 Alpha virt. eigenvalues -- 3.21985 3.24970 3.25757 3.26599 3.27656 Alpha virt. eigenvalues -- 3.28511 3.29464 3.29895 3.30815 3.31052 Alpha virt. eigenvalues -- 3.31806 3.33245 3.33716 3.34116 3.35882 Alpha virt. eigenvalues -- 3.36908 3.37838 3.40742 3.41469 3.42039 Alpha virt. eigenvalues -- 3.43004 3.43895 3.44876 3.47767 3.48146 Alpha virt. eigenvalues -- 3.50351 3.50590 3.51373 3.53277 3.54812 Alpha virt. eigenvalues -- 3.55873 3.56769 3.57472 3.57968 3.58665 Alpha virt. eigenvalues -- 3.59607 3.59960 3.60258 3.61486 3.61849 Alpha virt. eigenvalues -- 3.62593 3.63520 3.64468 3.66349 3.68202 Alpha virt. eigenvalues -- 3.69259 3.69814 3.70855 3.71856 3.73863 Alpha virt. eigenvalues -- 3.74569 3.75319 3.75991 3.76547 3.77060 Alpha virt. eigenvalues -- 3.78371 3.79088 3.81569 3.84159 3.84561 Alpha virt. eigenvalues -- 3.86774 3.87762 3.90653 3.91108 3.91557 Alpha virt. eigenvalues -- 3.92050 3.93267 3.93845 3.94272 3.94897 Alpha virt. eigenvalues -- 3.95256 3.98178 3.99062 4.00917 4.03378 Alpha virt. eigenvalues -- 4.05746 4.07188 4.11401 4.12540 4.16908 Alpha virt. eigenvalues -- 4.17247 4.20477 4.28408 4.30539 4.52469 Alpha virt. eigenvalues -- 4.54358 4.55068 4.58307 4.62945 4.65010 Alpha virt. eigenvalues -- 4.73176 4.78341 4.80780 4.83147 4.86703 Alpha virt. eigenvalues -- 4.88699 5.01258 5.04855 5.08154 5.11190 Alpha virt. eigenvalues -- 5.18510 5.28442 5.30219 5.30462 5.56905 Alpha virt. eigenvalues -- 6.24478 6.85480 6.95873 6.97653 7.05387 Alpha virt. eigenvalues -- 7.27295 23.68314 23.71404 23.90003 23.97644 Alpha virt. eigenvalues -- 23.99570 24.00972 24.01892 24.06441 24.07550 Alpha virt. eigenvalues -- 24.10179 24.11469 24.12406 24.14348 24.18017 Alpha virt. eigenvalues -- 24.21819 35.66046 49.99623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.946364 0.519762 -0.503320 0.202339 0.097010 -0.265410 2 C 0.519762 8.338458 -1.792732 0.770519 -0.621270 -1.011688 3 C -0.503320 -1.792732 10.249733 -1.031688 0.679248 0.272031 4 C 0.202339 0.770519 -1.031688 10.952946 -0.351058 -3.786270 5 N 0.097010 -0.621270 0.679248 -0.351058 6.978360 0.435191 6 C -0.265410 -1.011688 0.272031 -3.786270 0.435191 11.168345 7 C 0.026327 0.292340 0.116529 0.831316 -0.053963 -2.464789 8 C -0.013534 -0.074027 -0.002186 -0.560773 0.043075 1.529233 9 C 0.004998 0.019239 -0.007669 0.022030 -0.004398 -0.984813 10 C -0.029103 -0.048290 -0.055005 -1.012677 0.051273 1.934228 11 C 0.098141 0.055471 -0.266137 0.479930 -0.132056 -2.656915 12 H -0.001070 -0.001204 0.001739 0.003175 0.005833 -0.070162 13 H -0.000006 -0.000034 0.000445 -0.001023 0.000030 0.021361 14 H 0.000001 -0.000018 -0.000058 -0.001652 0.000006 -0.002026 15 H 0.000004 0.000196 -0.000010 0.002791 0.000005 0.017285 16 H -0.000881 -0.001147 0.005345 0.015039 0.001746 -0.069939 17 H 0.006139 0.006614 0.310393 0.004151 -0.008273 -0.014668 18 C -0.021411 0.039819 -2.366757 -0.304681 -0.053055 0.192603 19 C -0.087750 -0.300059 0.175871 0.148318 0.023406 0.384807 20 C -0.003695 -0.277480 -0.092505 -0.099514 0.017482 0.196218 21 C -0.002382 0.015444 -0.128525 0.023900 0.001579 0.018702 22 C 0.043811 -0.103912 0.379455 0.137144 0.009194 -0.225924 23 C 0.054160 0.060997 -0.017930 -0.171985 0.093037 -0.149543 24 H 0.005734 0.003705 0.017999 0.013220 -0.009274 -0.009254 25 H -0.000001 0.000336 -0.006465 0.000704 0.000016 -0.000209 26 H 0.000000 -0.000107 0.002552 -0.000325 0.000005 0.000180 27 H -0.000001 -0.000719 0.004336 -0.000064 -0.000003 0.000310 28 H -0.000002 0.004792 -0.023437 0.002842 -0.000075 -0.007643 29 H -0.022202 0.323843 0.028662 0.000870 0.009070 0.003332 30 H -0.026623 0.402718 -0.073516 0.005525 0.009731 0.003308 7 8 9 10 11 12 1 O 0.026327 -0.013534 0.004998 -0.029103 0.098141 -0.001070 2 C 0.292340 -0.074027 0.019239 -0.048290 0.055471 -0.001204 3 C 0.116529 -0.002186 -0.007669 -0.055005 -0.266137 0.001739 4 C 0.831316 -0.560773 0.022030 -1.012677 0.479930 0.003175 5 N -0.053963 0.043075 -0.004398 0.051273 -0.132056 0.005833 6 C -2.464789 1.529233 -0.984813 1.934228 -2.656915 -0.070162 7 C 10.212350 -1.853933 0.617031 -0.466833 -0.832696 0.009740 8 C -1.853933 6.968870 -0.119288 0.974799 -1.111412 -0.007222 9 C 0.617031 -0.119288 5.469984 -0.158100 0.879246 0.026338 10 C -0.466833 0.974799 -0.158100 7.546141 -2.955577 -0.061916 11 C -0.832696 -1.111412 0.879246 -2.955577 12.073564 0.439080 12 H 0.009740 -0.007222 0.026338 -0.061916 0.439080 0.558530 13 H -0.015368 0.027613 -0.072641 0.424907 -0.046547 -0.005905 14 H 0.021044 -0.069169 0.434136 -0.070577 0.026149 -0.000384 15 H -0.039998 0.421268 -0.072572 0.025713 -0.014830 0.000094 16 H 0.433440 -0.072947 0.022745 -0.008049 0.019729 -0.000412 17 H 0.033869 0.007239 0.000143 0.000399 -0.007227 -0.000000 18 C -0.002881 -0.100054 0.069043 -0.075093 0.541741 -0.003177 19 C 0.175515 0.060538 -0.034253 0.193021 -0.664783 -0.002540 20 C -0.233782 0.083918 -0.031305 -0.015556 0.084738 -0.000205 21 C 0.025738 0.009383 -0.005952 0.039518 -0.094754 0.000317 22 C -0.127869 -0.004940 -0.002736 -0.104193 0.229057 -0.001046 23 C -0.061210 0.026053 0.022351 0.014466 0.164190 0.006843 24 H 0.000323 -0.000268 0.000125 -0.000622 0.004061 -0.000021 25 H 0.000061 -0.000023 -0.000002 0.000105 -0.000241 0.000003 26 H -0.000110 -0.000016 0.000001 -0.000076 0.000104 0.000000 27 H 0.000433 -0.000230 -0.000145 0.000376 -0.000585 0.000000 28 H 0.007993 -0.003056 0.000664 -0.000751 0.001057 0.000002 29 H -0.005546 -0.000743 -0.000027 0.000021 0.000478 0.000001 30 H -0.000696 -0.000280 -0.000031 0.000671 0.000728 0.000003 13 14 15 16 17 18 1 O -0.000006 0.000001 0.000004 -0.000881 0.006139 -0.021411 2 C -0.000034 -0.000018 0.000196 -0.001147 0.006614 0.039819 3 C 0.000445 -0.000058 -0.000010 0.005345 0.310393 -2.366757 4 C -0.001023 -0.001652 0.002791 0.015039 0.004151 -0.304681 5 N 0.000030 0.000006 0.000005 0.001746 -0.008273 -0.053055 6 C 0.021361 -0.002026 0.017285 -0.069939 -0.014668 0.192603 7 C -0.015368 0.021044 -0.039998 0.433440 0.033869 -0.002881 8 C 0.027613 -0.069169 0.421268 -0.072947 0.007239 -0.100054 9 C -0.072641 0.434136 -0.072572 0.022745 0.000143 0.069043 10 C 0.424907 -0.070577 0.025713 -0.008049 0.000399 -0.075093 11 C -0.046547 0.026149 -0.014830 0.019729 -0.007227 0.541741 12 H -0.005905 -0.000384 0.000094 -0.000412 -0.000000 -0.003177 13 H 0.582105 -0.005614 -0.000414 0.000095 -0.000000 -0.000163 14 H -0.005614 0.583614 -0.005599 -0.000427 0.000000 0.000108 15 H -0.000414 -0.005599 0.582725 -0.005966 0.000012 0.000772 16 H 0.000095 -0.000427 -0.005966 0.568690 0.001143 -0.005406 17 H -0.000000 0.000000 0.000012 0.001143 0.614953 -0.019816 18 C -0.000163 0.000108 0.000772 -0.005406 -0.019816 9.672969 19 C -0.000162 -0.000235 -0.001037 0.002984 0.001546 -2.240381 20 C 0.000173 0.000044 0.000140 0.000041 0.003740 0.569380 21 C -0.000084 0.000022 -0.000017 0.000010 -0.000530 -0.789103 22 C 0.000056 -0.000005 -0.000022 0.000110 -0.000518 -0.030825 23 C -0.000071 0.000026 -0.000098 -0.002447 -0.013435 -0.093949 24 H -0.000000 0.000000 0.000000 -0.000004 -0.000056 -0.110253 25 H -0.000000 0.000000 -0.000000 0.000000 0.000032 0.048320 26 H 0.000000 -0.000000 0.000000 0.000000 -0.000005 -0.008544 27 H 0.000000 0.000000 -0.000000 0.000000 -0.000049 0.013216 28 H -0.000000 0.000001 0.000028 -0.000210 0.007038 -0.050795 29 H 0.000000 -0.000000 -0.000000 0.000037 -0.009996 0.021242 30 H 0.000000 0.000000 -0.000000 0.000005 0.007230 0.000451 19 20 21 22 23 24 1 O -0.087750 -0.003695 -0.002382 0.043811 0.054160 0.005734 2 C -0.300059 -0.277480 0.015444 -0.103912 0.060997 0.003705 3 C 0.175871 -0.092505 -0.128525 0.379455 -0.017930 0.017999 4 C 0.148318 -0.099514 0.023900 0.137144 -0.171985 0.013220 5 N 0.023406 0.017482 0.001579 0.009194 0.093037 -0.009274 6 C 0.384807 0.196218 0.018702 -0.225924 -0.149543 -0.009254 7 C 0.175515 -0.233782 0.025738 -0.127869 -0.061210 0.000323 8 C 0.060538 0.083918 0.009383 -0.004940 0.026053 -0.000268 9 C -0.034253 -0.031305 -0.005952 -0.002736 0.022351 0.000125 10 C 0.193021 -0.015556 0.039518 -0.104193 0.014466 -0.000622 11 C -0.664783 0.084738 -0.094754 0.229057 0.164190 0.004061 12 H -0.002540 -0.000205 0.000317 -0.001046 0.006843 -0.000021 13 H -0.000162 0.000173 -0.000084 0.000056 -0.000071 -0.000000 14 H -0.000235 0.000044 0.000022 -0.000005 0.000026 0.000000 15 H -0.001037 0.000140 -0.000017 -0.000022 -0.000098 0.000000 16 H 0.002984 0.000041 0.000010 0.000110 -0.002447 -0.000004 17 H 0.001546 0.003740 -0.000530 -0.000518 -0.013435 -0.000056 18 C -2.240381 0.569380 -0.789103 -0.030825 -0.093949 -0.110253 19 C 11.649383 -1.155002 0.738916 -1.817133 -1.490139 0.020319 20 C -1.155002 6.556427 -0.015127 0.949447 -0.611806 -0.014198 21 C 0.738916 -0.015127 5.488566 -0.092353 0.507015 0.029908 22 C -1.817133 0.949447 -0.092353 7.490665 -0.794248 -0.035949 23 C -1.490139 -0.611806 0.507015 -0.794248 8.772032 0.421692 24 H 0.020319 -0.014198 0.029908 -0.035949 0.421692 0.565795 25 H -0.010011 0.026689 -0.087977 0.423623 -0.059194 -0.005513 26 H 0.033938 -0.080138 0.437229 -0.082229 0.033794 -0.000447 27 H -0.048128 0.420103 -0.063887 0.027469 -0.017362 0.000102 28 H 0.409875 -0.041255 0.025843 -0.004516 0.006660 -0.000452 29 H 0.003522 0.002391 -0.000126 -0.000223 0.000934 -0.000133 30 H 0.008621 0.000099 0.000923 0.009436 0.005461 0.000918 25 26 27 28 29 30 1 O -0.000001 0.000000 -0.000001 -0.000002 -0.022202 -0.026623 2 C 0.000336 -0.000107 -0.000719 0.004792 0.323843 0.402718 3 C -0.006465 0.002552 0.004336 -0.023437 0.028662 -0.073516 4 C 0.000704 -0.000325 -0.000064 0.002842 0.000870 0.005525 5 N 0.000016 0.000005 -0.000003 -0.000075 0.009070 0.009731 6 C -0.000209 0.000180 0.000310 -0.007643 0.003332 0.003308 7 C 0.000061 -0.000110 0.000433 0.007993 -0.005546 -0.000696 8 C -0.000023 -0.000016 -0.000230 -0.003056 -0.000743 -0.000280 9 C -0.000002 0.000001 -0.000145 0.000664 -0.000027 -0.000031 10 C 0.000105 -0.000076 0.000376 -0.000751 0.000021 0.000671 11 C -0.000241 0.000104 -0.000585 0.001057 0.000478 0.000728 12 H 0.000003 0.000000 0.000000 0.000002 0.000001 0.000003 13 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000001 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 0.000028 -0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 -0.000210 0.000037 0.000005 17 H 0.000032 -0.000005 -0.000049 0.007038 -0.009996 0.007230 18 C 0.048320 -0.008544 0.013216 -0.050795 0.021242 0.000451 19 C -0.010011 0.033938 -0.048128 0.409875 0.003522 0.008621 20 C 0.026689 -0.080138 0.420103 -0.041255 0.002391 0.000099 21 C -0.087977 0.437229 -0.063887 0.025843 -0.000126 0.000923 22 C 0.423623 -0.082229 0.027469 -0.004516 -0.000223 0.009436 23 C -0.059194 0.033794 -0.017362 0.006660 0.000934 0.005461 24 H -0.005513 -0.000447 0.000102 -0.000452 -0.000133 0.000918 25 H 0.592295 -0.005601 -0.000444 0.000108 -0.000001 0.000067 26 H -0.005601 0.594239 -0.005650 -0.000457 -0.000000 -0.000001 27 H -0.000444 -0.005650 0.595336 -0.006160 -0.000001 0.000001 28 H 0.000108 -0.000457 -0.006160 0.594383 -0.000047 0.000087 29 H -0.000001 -0.000000 -0.000001 -0.000047 0.550199 -0.032656 30 H 0.000067 -0.000001 0.000001 0.000087 -0.032656 0.548709 Mulliken charges: 1 1 O -0.027396 2 C -0.621564 3 C 0.123603 4 C -0.295048 5 N -0.221869 6 C 1.542119 7 C -0.644373 8 C -0.157887 9 C -0.094141 10 C -0.143217 11 C -0.313703 12 H 0.103567 13 H 0.091248 14 H 0.090611 15 H 0.089530 16 H 0.096677 17 H 0.069934 18 C 1.106680 19 C -0.178967 20 C -0.239460 21 C -0.082196 22 C -0.270828 23 C -0.706294 24 H 0.102543 25 H 0.083323 26 H 0.081665 27 H 0.081746 28 H 0.077485 29 H 0.127101 30 H 0.129112 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.027396 2 C -0.365351 3 C 0.193537 4 C -0.295048 5 N -0.221869 6 C 1.542119 7 C -0.547696 8 C -0.068356 9 C -0.003530 10 C -0.051970 11 C -0.210136 18 C 1.106680 19 C -0.101483 20 C -0.157714 21 C -0.000531 22 C -0.187505 23 C -0.603751 Electronic spatial extent (au): = 4015.9329 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7530 Y= -2.7328 Z= -1.0031 Tot= 3.3982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.5364 YY= -105.5372 ZZ= -92.3587 XY= 3.6872 XZ= 2.7308 YZ= -4.6046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2744 YY= -7.7264 ZZ= 5.4521 XY= 3.6872 XZ= 2.7308 YZ= -4.6046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7869 YYY= -32.9819 ZZZ= 4.3149 XYY= 2.6231 XXY= -12.9997 XXZ= 14.4838 XZZ= -10.0440 YZZ= 0.0667 YYZ= -15.4272 XYZ= -5.7439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3067.2998 YYYY= -1918.4627 ZZZZ= -653.8135 XXXY= 152.7029 XXXZ= 58.9949 YYYX= -24.6104 YYYZ= -43.9375 ZZZX= 20.2667 ZZZY= 2.2270 XXYY= -765.0225 XXZZ= -582.4016 YYZZ= -416.6666 XXYZ= -20.9334 YYXZ= -4.8246 ZZXY= 10.1481 N-N= 1.090829886268D+03 E-N=-3.831357171442D+03 KE= 7.065006123037D+02 B after Tr= 0.006473 -0.090223 -0.026570 Rot= 0.999940 0.010908 -0.000222 -0.001112 Ang= 1.26 deg. Final structure in terms of initial Z-matrix: O C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 N,4,B4,3,A3,2,D2,0 C,4,B5,5,A4,1,D3,0 C,6,B6,4,A5,5,D4,0 C,7,B7,6,A6,4,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 H,11,B11,10,A10,9,D9,0 H,10,B12,9,A11,8,D10,0 H,9,B13,8,A12,7,D11,0 H,8,B14,7,A13,6,D12,0 H,7,B15,6,A14,4,D13,0 H,3,B16,2,A15,4,D14,0 C,3,B17,2,A16,4,D15,0 C,18,B18,3,A17,2,D16,0 C,19,B19,18,A18,3,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 C,22,B22,21,A21,20,D20,0 H,23,B23,22,A22,21,D21,0 H,22,B24,21,A23,20,D22,0 H,21,B25,20,A24,19,D23,0 H,20,B26,19,A25,18,D24,0 H,19,B27,18,A26,3,D25,0 H,2,B28,3,A27,4,D26,0 H,2,B29,3,A28,4,D27,0 Variables: B1=2.18648801 B2=1.37717001 B3=2.22502415 B4=1.21207493 B5=1.44227253 B6=1.40012355 B7=1.38807483 B8=1.39148007 B9=1.39236606 B10=1.38719304 B11=1.08231451 B12=1.08334316 B13=1.08328618 B14=1.08327179 B15=1.08273658 B16=1.08517776 B17=1.48075893 B18=1.3988866 B19=1.39038675 B20=1.39029091 B21=1.39280769 B22=1.38841626 B23=1.08373353 B24=1.08389189 B25=1.08338743 B26=1.08379733 B27=1.08460505 B28=1.08045032 B29=1.08029484 A1=103.17452795 A2=99.53850949 A3=99.30046627 A4=140.68649139 A5=120.37559263 A6=120.27349528 A7=120.19034862 A8=119.86314897 A9=120.31164433 A10=120.5551703 A11=120.09093309 A12=120.07555969 A13=119.701209 A14=119.55369277 A15=117.17326108 A16=123.17749299 A17=119.81842157 A18=121.08869581 A19=120.16936868 A20=119.36749863 A21=120.42460671 A22=119.49372141 A23=119.97230199 A24=120.33877065 A25=119.72056373 A26=119.31770687 A27=120.36281999 A28=121.57411139 D1=11.47871259 D2=-12.20184391 D3=173.49980097 D4=135.52641333 D5=179.62296743 D6=-0.12513763 D7=-0.16510933 D8=-0.1768735 D9=-179.50049532 D10=-179.81916581 D11=179.98462542 D12=179.63208107 D13=-0.99840649 D14=94.89458231 D15=-109.75020705 D16=-148.77579004 D17=178.90316928 D18=0.33993109 D19=0.23633774 D20=-0.18594087 D21=178.73120996 D22=179.36920587 D23=179.90522286 D24=-179.63536155 D25=-0.51686033 D26=-86.50752594 D27=108.8611037 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FTS\RB3LYP\6-311+G(2d,p)\C15H13N1O1\BESSELMAN\08- Apr-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom =Connectivity freq\\C15H13ON 3,3-diphenyl-isoxazoline TS\\0,1\O,-0.038 72013,0.0842993475,0.0827059991\C,0.0015896454,0.0345966175,2.26825732 53\C,1.347731708,-0.0021686989,2.5566097001\C,2.1692680238,0.461200563 7,0.541392717\N,1.160308692,0.327784156,-0.1168828735\C,3.591579667,0. 6378396394,0.3802149476\C,4.2789737672,1.5850180597,1.1487774707\C,5.6 491415244,1.7478123937,0.9974828392\C,6.3495661199,0.968282108,0.08208 41796\C,5.673778849,0.0201027125,-0.6814278664\C,4.3057445942,-0.15384 00672,-0.5313255445\H,3.7778365578,-0.8952680997,-1.1169895134\H,6.215 9143876,-0.590825653,-1.3931075578\H,7.4188172726,1.0970580945,-0.0346 534054\H,6.1707178903,2.4875599562,1.592637779\H,3.7329826131,2.197357 3998,1.8553556352\H,1.7958907035,0.9057373228,2.9470849799\C,2.0747597 736,-1.2527053841,2.873209119\C,3.1665701955,-1.2203576348,3.747158402 2\C,3.8540973244,-2.3820027241,4.080418738\C,3.4669202854,-3.602702452 7,3.5392210501\C,2.3890536649,-3.6482072416,2.6582862562\C,1.703725888 9,-2.4875628339,2.3252245212\H,0.8803706403,-2.5371837893,1.6223004389 \H,2.0852841966,-4.59306608,2.2226401752\H,4.001643002,-4.5093226279,3 .7958137196\H,4.6932786091,-2.332204077,4.7644593222\H,3.4741664952,-0 .2736785169,4.1779150492\H,-0.5386395034,0.9697142206,2.3011272815\H,- 0.5966820017,-0.8646085817,2.2450629659\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-709.4680081\RMSD=3.535e-09\RMSF=1.883e-06\Dipole=1.273128,0. 1645398,0.3734721\Quadrupole=-0.2239188,3.3592576,-3.1353388,2.2396731 ,-3.8914708,4.3311497\PG=C01 [X(C15H13N1O1)]\\@ The archive entry for this job was punched. WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 14 hours 44 minutes 24.1 seconds. Elapsed time: 0 days 14 hours 49 minutes 46.2 seconds. File lengths (MBytes): RWF= 175 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 01:49:11 2024. 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-1704971/128181/Gau-154691.chk" ------------------------------------ C15H13ON 3,3-diphenyl-isoxazoline TS ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.03872013,0.0842993475,0.0827059991 C,0,0.0015896454,0.0345966175,2.2682573253 C,0,1.347731708,-0.0021686989,2.5566097001 C,0,2.1692680238,0.4612005637,0.541392717 N,0,1.160308692,0.327784156,-0.1168828735 C,0,3.591579667,0.6378396394,0.3802149476 C,0,4.2789737672,1.5850180597,1.1487774707 C,0,5.6491415244,1.7478123937,0.9974828392 C,0,6.3495661199,0.968282108,0.0820841796 C,0,5.673778849,0.0201027125,-0.6814278664 C,0,4.3057445942,-0.1538400672,-0.5313255445 H,0,3.7778365578,-0.8952680997,-1.1169895134 H,0,6.2159143876,-0.590825653,-1.3931075578 H,0,7.4188172726,1.0970580945,-0.0346534054 H,0,6.1707178903,2.4875599562,1.592637779 H,0,3.7329826131,2.1973573998,1.8553556352 H,0,1.7958907035,0.9057373228,2.9470849799 C,0,2.0747597736,-1.2527053841,2.873209119 C,0,3.1665701955,-1.2203576348,3.7471584022 C,0,3.8540973244,-2.3820027241,4.080418738 C,0,3.4669202854,-3.6027024527,3.5392210501 C,0,2.3890536649,-3.6482072416,2.6582862562 C,0,1.7037258889,-2.4875628339,2.3252245212 H,0,0.8803706403,-2.5371837893,1.6223004389 H,0,2.0852841966,-4.59306608,2.2226401752 H,0,4.001643002,-4.5093226279,3.7958137196 H,0,4.6932786091,-2.332204077,4.7644593222 H,0,3.4741664952,-0.2736785169,4.1779150492 H,0,-0.5386395034,0.9697142206,2.3011272815 H,0,-0.5966820017,-0.8646085817,2.2450629659 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1865 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2397 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.3772 calculate D2E/DX2 analytically ! ! R4 R(2,29) 1.0805 calculate D2E/DX2 analytically ! ! R5 R(2,30) 1.0803 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.225 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.0852 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.4808 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.2121 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4423 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4001 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.4027 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3881 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.3915 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3924 calculate D2E/DX2 analytically ! ! R18 R(9,14) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.3872 calculate D2E/DX2 analytically ! ! R20 R(10,13) 1.0833 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0823 calculate D2E/DX2 analytically ! ! R22 R(16,17) 2.5715 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3989 calculate D2E/DX2 analytically ! ! R24 R(18,23) 1.401 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3904 calculate D2E/DX2 analytically ! ! R26 R(19,28) 1.0846 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3903 calculate D2E/DX2 analytically ! ! R28 R(20,27) 1.0838 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.3928 calculate D2E/DX2 analytically ! ! R30 R(21,26) 1.0834 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.3884 calculate D2E/DX2 analytically ! ! R32 R(22,25) 1.0839 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 98.4859 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 103.1745 calculate D2E/DX2 analytically ! ! A3 A(1,2,29) 90.0869 calculate D2E/DX2 analytically ! ! A4 A(1,2,30) 89.2695 calculate D2E/DX2 analytically ! ! A5 A(3,2,29) 120.3628 calculate D2E/DX2 analytically ! ! A6 A(3,2,30) 121.5741 calculate D2E/DX2 analytically ! ! A7 A(29,2,30) 116.3694 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 99.5385 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 117.1733 calculate D2E/DX2 analytically ! ! A10 A(2,3,18) 123.1775 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 89.953 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 100.8501 calculate D2E/DX2 analytically ! ! A13 A(17,3,18) 115.2687 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 99.3005 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 119.3956 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 140.6865 calculate D2E/DX2 analytically ! ! A17 A(1,5,4) 137.6727 calculate D2E/DX2 analytically ! ! A18 A(4,6,7) 120.3756 calculate D2E/DX2 analytically ! ! A19 A(4,6,11) 120.3693 calculate D2E/DX2 analytically ! ! A20 A(7,6,11) 119.2455 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 120.2735 calculate D2E/DX2 analytically ! ! A22 A(6,7,16) 119.5537 calculate D2E/DX2 analytically ! ! A23 A(8,7,16) 120.1699 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 120.1903 calculate D2E/DX2 analytically ! ! A25 A(7,8,15) 119.7012 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 120.108 calculate D2E/DX2 analytically ! ! A27 A(8,9,10) 119.8631 calculate D2E/DX2 analytically ! ! A28 A(8,9,14) 120.0756 calculate D2E/DX2 analytically ! ! A29 A(10,9,14) 120.0611 calculate D2E/DX2 analytically ! ! A30 A(9,10,11) 120.3116 calculate D2E/DX2 analytically ! ! A31 A(9,10,13) 120.0909 calculate D2E/DX2 analytically ! ! A32 A(11,10,13) 119.5965 calculate D2E/DX2 analytically ! ! A33 A(6,11,10) 120.1082 calculate D2E/DX2 analytically ! ! A34 A(6,11,12) 119.3359 calculate D2E/DX2 analytically ! ! A35 A(10,11,12) 120.5552 calculate D2E/DX2 analytically ! ! A36 A(7,16,17) 111.8919 calculate D2E/DX2 analytically ! ! A37 A(3,17,16) 125.35 calculate D2E/DX2 analytically ! ! A38 A(3,18,19) 119.8184 calculate D2E/DX2 analytically ! ! A39 A(3,18,23) 122.0535 calculate D2E/DX2 analytically ! ! A40 A(19,18,23) 118.1279 calculate D2E/DX2 analytically ! ! A41 A(18,19,20) 121.0887 calculate D2E/DX2 analytically ! ! A42 A(18,19,28) 119.3177 calculate D2E/DX2 analytically ! ! A43 A(20,19,28) 119.5911 calculate D2E/DX2 analytically ! ! A44 A(19,20,21) 120.1694 calculate D2E/DX2 analytically ! ! A45 A(19,20,27) 119.7206 calculate D2E/DX2 analytically ! ! A46 A(21,20,27) 120.1101 calculate D2E/DX2 analytically ! ! A47 A(20,21,22) 119.3675 calculate D2E/DX2 analytically ! ! A48 A(20,21,26) 120.3388 calculate D2E/DX2 analytically ! ! A49 A(22,21,26) 120.2929 calculate D2E/DX2 analytically ! ! A50 A(21,22,23) 120.4246 calculate D2E/DX2 analytically ! ! A51 A(21,22,25) 119.9723 calculate D2E/DX2 analytically ! ! A52 A(23,22,25) 119.6016 calculate D2E/DX2 analytically ! ! A53 A(18,23,22) 120.8144 calculate D2E/DX2 analytically ! ! A54 A(18,23,24) 119.6867 calculate D2E/DX2 analytically ! ! A55 A(22,23,24) 119.4937 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -12.5254 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,29) 108.7728 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,30) -134.8567 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 3.4198 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 11.4787 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,17) 106.3733 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,18) -98.2715 calculate D2E/DX2 analytically ! ! D8 D(29,2,3,4) -86.5075 calculate D2E/DX2 analytically ! ! D9 D(29,2,3,17) 8.3871 calculate D2E/DX2 analytically ! ! D10 D(29,2,3,18) 163.7423 calculate D2E/DX2 analytically ! ! D11 D(30,2,3,4) 108.8611 calculate D2E/DX2 analytically ! ! D12 D(30,2,3,17) -156.2443 calculate D2E/DX2 analytically ! ! D13 D(30,2,3,18) -0.8891 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,5) -12.2018 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,6) 174.9999 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,5) -129.7793 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,6) 57.4224 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,5) 114.4687 calculate D2E/DX2 analytically ! ! D19 D(18,3,4,6) -58.3296 calculate D2E/DX2 analytically ! ! D20 D(2,3,17,16) -120.6401 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,16) -19.9295 calculate D2E/DX2 analytically ! ! D22 D(18,3,17,16) 82.0621 calculate D2E/DX2 analytically ! ! D23 D(2,3,18,19) -148.7758 calculate D2E/DX2 analytically ! ! D24 D(2,3,18,23) 31.0634 calculate D2E/DX2 analytically ! ! D25 D(4,3,18,19) 102.1432 calculate D2E/DX2 analytically ! ! D26 D(4,3,18,23) -78.0176 calculate D2E/DX2 analytically ! ! D27 D(17,3,18,19) 7.0056 calculate D2E/DX2 analytically ! ! D28 D(17,3,18,23) -173.1552 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,1) 3.4268 calculate D2E/DX2 analytically ! ! D30 D(6,4,5,1) 173.4998 calculate D2E/DX2 analytically ! ! D31 D(3,4,6,7) -55.734 calculate D2E/DX2 analytically ! ! D32 D(3,4,6,11) 123.1308 calculate D2E/DX2 analytically ! ! D33 D(5,4,6,7) 135.5264 calculate D2E/DX2 analytically ! ! D34 D(5,4,6,11) -45.6088 calculate D2E/DX2 analytically ! ! D35 D(4,6,7,8) 179.623 calculate D2E/DX2 analytically ! ! D36 D(4,6,7,16) -0.9984 calculate D2E/DX2 analytically ! ! D37 D(11,6,7,8) 0.7455 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,16) -179.8758 calculate D2E/DX2 analytically ! ! D39 D(4,6,11,10) -179.962 calculate D2E/DX2 analytically ! ! D40 D(4,6,11,12) 0.3408 calculate D2E/DX2 analytically ! ! D41 D(7,6,11,10) -1.0845 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,12) 179.2183 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,9) -0.1251 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,15) 179.6321 calculate D2E/DX2 analytically ! ! D45 D(16,7,8,9) -179.4999 calculate D2E/DX2 analytically ! ! D46 D(16,7,8,15) 0.2573 calculate D2E/DX2 analytically ! ! D47 D(6,7,16,17) 35.0867 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,17) -145.534 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,10) -0.1651 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,14) 179.9846 calculate D2E/DX2 analytically ! ! D51 D(15,8,9,10) -179.9213 calculate D2E/DX2 analytically ! ! D52 D(15,8,9,14) 0.2284 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,11) -0.1769 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,13) -179.8192 calculate D2E/DX2 analytically ! ! D55 D(14,9,10,11) 179.6734 calculate D2E/DX2 analytically ! ! D56 D(14,9,10,13) 0.0311 calculate D2E/DX2 analytically ! ! D57 D(9,10,11,6) 0.8061 calculate D2E/DX2 analytically ! ! D58 D(9,10,11,12) -179.5005 calculate D2E/DX2 analytically ! ! D59 D(13,10,11,6) -179.5499 calculate D2E/DX2 analytically ! ! D60 D(13,10,11,12) 0.1436 calculate D2E/DX2 analytically ! ! D61 D(7,16,17,3) -19.0319 calculate D2E/DX2 analytically ! ! D62 D(3,18,19,20) 178.9032 calculate D2E/DX2 analytically ! ! D63 D(3,18,19,28) -0.5169 calculate D2E/DX2 analytically ! ! D64 D(23,18,19,20) -0.9423 calculate D2E/DX2 analytically ! ! D65 D(23,18,19,28) 179.6377 calculate D2E/DX2 analytically ! ! D66 D(3,18,23,22) -178.851 calculate D2E/DX2 analytically ! ! D67 D(3,18,23,24) 1.9787 calculate D2E/DX2 analytically ! ! D68 D(19,18,23,22) 0.9908 calculate D2E/DX2 analytically ! ! D69 D(19,18,23,24) -178.1795 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,21) 0.3399 calculate D2E/DX2 analytically ! ! D71 D(18,19,20,27) -179.6354 calculate D2E/DX2 analytically ! ! D72 D(28,19,20,21) 179.7584 calculate D2E/DX2 analytically ! ! D73 D(28,19,20,27) -0.2169 calculate D2E/DX2 analytically ! ! D74 D(19,20,21,22) 0.2363 calculate D2E/DX2 analytically ! ! D75 D(19,20,21,26) 179.9052 calculate D2E/DX2 analytically ! ! D76 D(27,20,21,22) -179.7885 calculate D2E/DX2 analytically ! ! D77 D(27,20,21,26) -0.1196 calculate D2E/DX2 analytically ! ! D78 D(20,21,22,23) -0.1859 calculate D2E/DX2 analytically ! ! D79 D(20,21,22,25) 179.3692 calculate D2E/DX2 analytically ! ! D80 D(26,21,22,23) -179.855 calculate D2E/DX2 analytically ! ! D81 D(26,21,22,25) -0.2998 calculate D2E/DX2 analytically ! ! D82 D(21,22,23,18) -0.4407 calculate D2E/DX2 analytically ! ! D83 D(21,22,23,24) 178.7312 calculate D2E/DX2 analytically ! ! D84 D(25,22,23,18) -179.9974 calculate D2E/DX2 analytically ! ! D85 D(25,22,23,24) -0.8256 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 8 0 -0.038720 0.084299 0.082706 2 6 0 0.001590 0.034597 2.268257 3 6 0 1.347732 -0.002169 2.556610 4 6 0 2.169268 0.461201 0.541393 5 7 0 1.160309 0.327784 -0.116883 6 6 0 3.591580 0.637840 0.380215 7 6 0 4.278974 1.585018 1.148777 8 6 0 5.649142 1.747812 0.997483 9 6 0 6.349566 0.968282 0.082084 10 6 0 5.673779 0.020103 -0.681428 11 6 0 4.305745 -0.153840 -0.531326 12 1 0 3.777837 -0.895268 -1.116990 13 1 0 6.215914 -0.590826 -1.393108 14 1 0 7.418817 1.097058 -0.034653 15 1 0 6.170718 2.487560 1.592638 16 1 0 3.732983 2.197357 1.855356 17 1 0 1.795891 0.905737 2.947085 18 6 0 2.074760 -1.252705 2.873209 19 6 0 3.166570 -1.220358 3.747158 20 6 0 3.854097 -2.382003 4.080419 21 6 0 3.466920 -3.602702 3.539221 22 6 0 2.389054 -3.648207 2.658286 23 6 0 1.703726 -2.487563 2.325225 24 1 0 0.880371 -2.537184 1.622300 25 1 0 2.085284 -4.593066 2.222640 26 1 0 4.001643 -4.509323 3.795814 27 1 0 4.693279 -2.332204 4.764459 28 1 0 3.474166 -0.273679 4.177915 29 1 0 -0.538640 0.969714 2.301127 30 1 0 -0.596682 -0.864609 2.245063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.186488 0.000000 3 C 2.837239 1.377170 0.000000 4 C 2.286408 2.804083 2.225024 0.000000 5 N 1.239674 2.667861 2.700289 1.212075 0.000000 6 C 3.684290 4.100809 3.190793 1.442273 2.500864 7 C 4.693735 4.685409 3.618471 2.466321 3.592855 8 C 5.996321 6.036954 4.898514 3.738035 4.838172 9 C 6.449157 6.778490 5.664221 4.235916 5.232420 10 C 5.763737 6.393323 5.403709 3.737841 4.559034 11 C 4.394100 5.137988 4.278807 2.468508 3.208970 12 H 4.118850 5.156024 4.494259 2.679129 3.057372 13 H 6.461755 7.239791 6.296506 4.606994 5.294501 14 H 7.526906 7.838845 6.691863 5.319202 6.306146 15 H 6.827348 6.673203 5.512639 4.606826 5.717630 16 H 4.672584 4.332588 3.319502 2.680661 3.742149 17 H 3.499318 2.106943 1.085178 2.474748 3.182121 18 C 3.747170 2.514189 1.480759 2.895475 3.503544 19 C 5.040261 3.712029 2.491900 3.754888 4.620892 20 C 6.100687 4.895477 3.777231 4.842227 5.675983 21 C 6.150690 5.182066 4.291891 5.214037 5.842626 22 C 5.143861 4.406263 3.793190 4.627826 5.001988 23 C 3.831381 3.043321 2.521399 3.477642 3.766347 24 H 3.176044 2.793487 2.741835 3.438012 3.363208 25 H 5.564931 5.075345 4.661744 5.327219 5.526637 26 H 7.156330 6.243481 5.375250 6.217311 6.839589 27 H 7.081675 5.817621 4.636416 5.657564 6.586723 28 H 5.407334 3.974999 2.687764 3.932824 4.915382 29 H 2.440343 1.080450 2.137340 3.269253 3.024115 30 H 2.426424 1.080295 2.149793 3.508667 3.176099 6 7 8 9 10 6 C 0.000000 7 C 1.400124 0.000000 8 C 2.417978 1.388075 0.000000 9 C 2.793665 2.409471 1.391480 0.000000 10 C 2.417486 2.782821 2.409217 1.392366 0.000000 11 C 1.402745 2.418076 2.785364 2.410941 1.387193 12 H 2.150984 3.396566 3.867641 3.394759 2.149934 13 H 3.397267 3.866163 3.391958 2.150551 1.083343 14 H 3.876950 3.390757 2.149544 1.083286 2.150188 15 H 3.397556 2.142496 1.083272 2.149875 3.392148 16 H 2.151309 1.082737 2.147022 3.391405 3.865540 17 H 3.144056 3.140228 4.399725 5.380344 5.384094 18 C 3.477057 3.985586 5.029678 5.567507 5.216169 19 C 3.869088 3.982356 4.746990 5.324883 5.238054 20 C 4.783291 4.950989 5.457293 5.782599 5.635294 21 C 5.289334 5.769410 6.312728 6.415243 5.984047 22 C 5.000588 5.765159 6.519468 6.605638 5.949757 23 C 4.137051 4.960025 5.938654 6.209539 5.575811 24 H 4.355939 5.363513 6.441488 6.676276 5.901156 25 H 5.746811 6.643356 7.376234 7.327665 6.526272 26 H 6.190941 6.650166 7.049585 7.022014 6.584635 27 H 5.408928 5.346909 5.634742 5.963316 6.012688 28 H 3.907324 3.643919 4.351102 5.156183 5.342080 29 H 4.567139 4.991584 6.371308 7.236818 6.956403 30 H 4.824577 5.565477 6.884149 7.502555 6.976084 11 12 13 14 15 11 C 0.000000 12 H 1.082315 0.000000 13 H 2.140648 2.472478 0.000000 14 H 3.391556 4.289237 2.478170 0.000000 15 H 3.868635 4.950908 4.288727 2.477766 0.000000 16 H 3.398887 4.289660 4.948881 4.285810 2.468966 17 H 4.418304 4.867076 6.372879 6.367470 4.845183 18 C 4.216118 4.353150 5.982366 6.521963 5.692655 19 C 4.554185 4.913173 6.009754 6.144438 5.235983 20 C 5.141681 5.406408 6.224627 6.461030 5.938723 21 C 5.400706 5.395106 6.399706 7.104774 6.941974 22 C 5.104697 4.874433 6.356590 7.420781 7.285893 23 C 4.514049 4.322751 6.146824 7.147083 6.726258 24 H 4.695915 4.312181 6.430321 7.661886 7.296349 25 H 5.676398 5.262278 6.793649 8.119080 8.198959 26 H 6.147100 6.103041 6.868953 7.601386 7.649525 27 H 5.739407 6.123256 6.577724 6.497683 5.955955 28 H 4.783600 5.339907 6.217239 5.931688 4.645373 29 H 5.723043 5.813230 7.855358 8.294167 6.915294 30 H 5.678672 5.517314 7.728047 8.561161 7.580263 16 17 18 19 20 16 H 0.000000 17 H 2.571474 0.000000 18 C 3.960892 2.177636 0.000000 19 C 3.947216 2.653141 1.398887 0.000000 20 C 5.092751 4.041026 2.428726 1.390387 0.000000 21 C 6.045402 4.844481 2.811435 2.410190 1.390291 22 C 6.051567 4.601484 2.425572 2.772116 2.402517 23 C 5.127098 3.451042 1.401009 2.401587 2.777759 24 H 5.532413 3.800913 2.154350 3.387589 3.861279 25 H 6.997118 5.553864 3.403140 3.855969 3.386568 26 H 6.986924 5.908346 3.894821 3.393671 2.151339 27 H 5.468270 4.709774 3.405699 2.145214 1.083797 28 H 3.401071 2.392190 2.149207 1.084605 2.144501 29 H 4.466831 2.423094 3.477971 4.540485 5.804827 30 H 5.317283 3.058000 2.771604 4.067544 5.047817 21 22 23 24 25 21 C 0.000000 22 C 1.392808 0.000000 23 C 2.413748 1.388416 0.000000 24 H 3.391188 2.140973 1.083734 0.000000 25 H 2.150145 1.083892 2.142254 2.457413 0.000000 26 H 1.083387 2.153122 3.395669 4.284371 2.480790 27 H 2.149263 3.387814 3.861532 4.945043 4.286488 28 H 3.389747 3.856707 3.386474 4.287470 4.940567 29 H 6.203578 5.479430 4.120867 3.843531 6.151070 30 H 5.068024 4.102900 2.816431 2.316684 4.592912 26 27 28 29 30 26 H 0.000000 27 H 2.481225 0.000000 28 H 4.285430 2.463290 0.000000 29 H 7.271045 6.659102 4.601192 0.000000 30 H 6.069049 6.040271 4.544989 1.836097 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 8 0 0.756129 3.241242 0.688574 2 6 0 1.909727 2.286813 -0.904852 3 6 0 1.246904 1.095860 -1.102069 4 6 0 -0.592628 1.496933 0.083676 5 7 0 -0.234888 2.496760 0.668052 6 6 0 -1.663241 0.530545 0.078028 7 6 0 -2.236169 0.115687 -1.130273 8 6 0 -3.261159 -0.820334 -1.133749 9 6 0 -3.724656 -1.354911 0.064422 10 6 0 -3.155698 -0.951695 1.269572 11 6 0 -2.126181 -0.022038 1.281370 12 1 0 -1.675631 0.288168 2.215277 13 1 0 -3.511712 -1.367681 2.204366 14 1 0 -4.524846 -2.085104 0.059561 15 1 0 -3.701807 -1.130266 -2.073562 16 1 0 -1.881264 0.537452 -2.062194 17 1 0 0.646451 1.005912 -2.001500 18 6 0 1.688704 -0.185715 -0.506230 19 6 0 1.451708 -1.386256 -1.184034 20 6 0 1.875145 -2.602403 -0.659759 21 6 0 2.540208 -2.643624 0.560446 22 6 0 2.772516 -1.457253 1.252163 23 6 0 2.348399 -0.243378 0.728397 24 1 0 2.518707 0.668302 1.289034 25 1 0 3.281022 -1.479067 2.209120 26 1 0 2.869999 -3.589875 0.972241 27 1 0 1.684973 -3.518631 -1.206547 28 1 0 0.937196 -1.364583 -2.138589 29 1 0 1.719071 3.131465 -1.551061 30 1 0 2.791551 2.347271 -0.283749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5785013 0.3979463 0.2901138 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1090.8298862681 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 537 RedAO= T EigKep= 1.29D-06 NBF= 537 NBsUse= 537 1.00D-06 EigRej= -1.00D+00 NBFU= 537 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128181/Gau-154691.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) = -709.468008138 A.U. after 2 cycles NFock= 2 Conv=0.12D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 537 NBasis= 537 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 537 NOA= 59 NOB= 59 NVA= 478 NVB= 478 **** Warning!!: The largest alpha MO coefficient is 0.16140502D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.03D-14 1.08D-09 XBig12= 3.10D+02 7.78D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.03D-14 1.08D-09 XBig12= 1.17D+02 2.38D+00. 90 vectors produced by pass 2 Test12= 3.03D-14 1.08D-09 XBig12= 1.06D+00 1.21D-01. 90 vectors produced by pass 3 Test12= 3.03D-14 1.08D-09 XBig12= 7.06D-03 7.42D-03. 90 vectors produced by pass 4 Test12= 3.03D-14 1.08D-09 XBig12= 2.19D-05 4.14D-04. 86 vectors produced by pass 5 Test12= 3.03D-14 1.08D-09 XBig12= 3.77D-08 1.49D-05. 38 vectors produced by pass 6 Test12= 3.03D-14 1.08D-09 XBig12= 5.03D-11 6.13D-07. 3 vectors produced by pass 7 Test12= 3.03D-14 1.08D-09 XBig12= 6.30D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 577 with 93 vectors. Isotropic polarizability for W= 0.000000 197.78 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16281 -14.41638 -10.23392 -10.21774 -10.19671 Alpha occ. eigenvalues -- -10.19571 -10.19333 -10.19253 -10.19185 -10.19024 Alpha occ. eigenvalues -- -10.18840 -10.18704 -10.17551 -10.17528 -10.17432 Alpha occ. eigenvalues -- -10.17318 -10.17289 -1.13103 -0.89611 -0.86755 Alpha occ. eigenvalues -- -0.86419 -0.79811 -0.77790 -0.77006 -0.75097 Alpha occ. eigenvalues -- -0.73233 -0.64969 -0.63224 -0.62814 -0.60977 Alpha occ. eigenvalues -- -0.57142 -0.56780 -0.53075 -0.52041 -0.49990 Alpha occ. eigenvalues -- -0.48709 -0.48152 -0.46963 -0.45904 -0.45871 Alpha occ. eigenvalues -- -0.45284 -0.44441 -0.43960 -0.42499 -0.42013 Alpha occ. eigenvalues -- -0.39467 -0.38343 -0.38183 -0.37612 -0.36909 Alpha occ. eigenvalues -- -0.35107 -0.34554 -0.31513 -0.29138 -0.27725 Alpha occ. eigenvalues -- -0.26704 -0.25900 -0.24288 -0.23028 Alpha virt. eigenvalues -- -0.07143 -0.03461 -0.03088 -0.03051 -0.01549 Alpha virt. eigenvalues -- -0.00562 0.00737 0.00851 0.01884 0.02402 Alpha virt. eigenvalues -- 0.02913 0.02998 0.03811 0.04082 0.04486 Alpha virt. eigenvalues -- 0.05099 0.05152 0.05578 0.05752 0.06141 Alpha virt. eigenvalues -- 0.06981 0.07648 0.08130 0.08784 0.09169 Alpha virt. eigenvalues -- 0.09305 0.10335 0.10465 0.10901 0.11339 Alpha virt. eigenvalues -- 0.11569 0.12258 0.12370 0.12950 0.13415 Alpha virt. eigenvalues -- 0.13928 0.14135 0.14585 0.14928 0.15388 Alpha virt. eigenvalues -- 0.15458 0.15607 0.16276 0.16745 0.16787 Alpha virt. eigenvalues -- 0.17426 0.17629 0.18338 0.18613 0.18851 Alpha virt. eigenvalues -- 0.19245 0.19397 0.19515 0.20079 0.20249 Alpha virt. eigenvalues -- 0.20554 0.20901 0.21340 0.21454 0.21799 Alpha virt. eigenvalues -- 0.21990 0.22332 0.22649 0.22881 0.23120 Alpha virt. eigenvalues -- 0.23523 0.23802 0.24145 0.24640 0.24781 Alpha virt. eigenvalues -- 0.24896 0.25480 0.25951 0.26225 0.26567 Alpha virt. eigenvalues -- 0.26797 0.27565 0.27873 0.28330 0.28938 Alpha virt. eigenvalues -- 0.29106 0.29622 0.29918 0.30634 0.30677 Alpha virt. eigenvalues -- 0.31174 0.31492 0.32235 0.32446 0.32952 Alpha virt. eigenvalues -- 0.33577 0.34270 0.34458 0.35041 0.36582 Alpha virt. eigenvalues -- 0.37460 0.37681 0.38600 0.39457 0.40009 Alpha virt. eigenvalues -- 0.42189 0.44241 0.45750 0.47304 0.48644 Alpha virt. eigenvalues -- 0.49174 0.49808 0.50062 0.51044 0.51139 Alpha virt. eigenvalues -- 0.51350 0.51592 0.52497 0.52603 0.53199 Alpha virt. eigenvalues -- 0.53465 0.54189 0.54648 0.55260 0.55543 Alpha virt. eigenvalues -- 0.55985 0.56906 0.57606 0.58362 0.58562 Alpha virt. eigenvalues -- 0.59418 0.60230 0.61490 0.61994 0.62400 Alpha virt. eigenvalues -- 0.62770 0.63277 0.63554 0.63806 0.64382 Alpha virt. eigenvalues -- 0.64834 0.65273 0.65674 0.66454 0.66516 Alpha virt. eigenvalues -- 0.67301 0.67567 0.67689 0.68740 0.69444 Alpha virt. eigenvalues -- 0.69593 0.70043 0.70648 0.70982 0.71349 Alpha virt. eigenvalues -- 0.71768 0.72865 0.73293 0.73630 0.74185 Alpha virt. eigenvalues -- 0.74550 0.75743 0.76395 0.77055 0.77588 Alpha virt. eigenvalues -- 0.77940 0.78481 0.78560 0.79304 0.79531 Alpha virt. eigenvalues -- 0.80263 0.80618 0.80878 0.81387 0.82139 Alpha virt. eigenvalues -- 0.82673 0.83098 0.83602 0.83966 0.84369 Alpha virt. eigenvalues -- 0.84928 0.85571 0.86283 0.86574 0.87671 Alpha virt. eigenvalues -- 0.88706 0.89498 0.90124 0.91452 0.91908 Alpha virt. eigenvalues -- 0.92664 0.94200 0.96325 0.97898 0.98952 Alpha virt. eigenvalues -- 0.99325 1.00856 1.01146 1.03904 1.05314 Alpha virt. eigenvalues -- 1.07289 1.07906 1.09352 1.10227 1.11343 Alpha virt. eigenvalues -- 1.11724 1.12664 1.13664 1.15428 1.16234 Alpha virt. eigenvalues -- 1.16580 1.17666 1.19064 1.19925 1.21273 Alpha virt. eigenvalues -- 1.22233 1.22688 1.23112 1.23838 1.24472 Alpha virt. eigenvalues -- 1.25577 1.26103 1.26911 1.27713 1.28980 Alpha virt. eigenvalues -- 1.31240 1.31358 1.32150 1.32689 1.33086 Alpha virt. eigenvalues -- 1.33619 1.33911 1.34936 1.35477 1.36735 Alpha virt. eigenvalues -- 1.36932 1.37915 1.38930 1.39706 1.41211 Alpha virt. eigenvalues -- 1.43157 1.43850 1.45133 1.46698 1.47998 Alpha virt. eigenvalues -- 1.48519 1.50493 1.52071 1.52355 1.53382 Alpha virt. eigenvalues -- 1.54217 1.54510 1.55168 1.56166 1.58445 Alpha virt. eigenvalues -- 1.58736 1.60894 1.62431 1.62507 1.63107 Alpha virt. eigenvalues -- 1.64784 1.65927 1.67707 1.68037 1.69574 Alpha virt. eigenvalues -- 1.72588 1.74514 1.75782 1.76289 1.77670 Alpha virt. eigenvalues -- 1.78689 1.79830 1.81703 1.84102 1.86990 Alpha virt. eigenvalues -- 1.90925 1.92881 1.94065 1.94459 1.95285 Alpha virt. eigenvalues -- 1.97083 1.98504 1.99591 2.01870 2.08688 Alpha virt. eigenvalues -- 2.10002 2.11796 2.14885 2.18067 2.18413 Alpha virt. eigenvalues -- 2.20795 2.22902 2.24565 2.27368 2.28855 Alpha virt. eigenvalues -- 2.31945 2.32683 2.33729 2.34799 2.35973 Alpha virt. eigenvalues -- 2.38624 2.44873 2.48900 2.54093 2.57155 Alpha virt. eigenvalues -- 2.58314 2.60254 2.63242 2.63887 2.64923 Alpha virt. eigenvalues -- 2.65887 2.66739 2.67336 2.68220 2.69861 Alpha virt. eigenvalues -- 2.73425 2.74242 2.75639 2.76621 2.76924 Alpha virt. eigenvalues -- 2.77719 2.78314 2.79290 2.81681 2.82966 Alpha virt. eigenvalues -- 2.83344 2.85218 2.85414 2.85577 2.88286 Alpha virt. eigenvalues -- 2.89577 2.90463 2.91088 2.92513 2.94518 Alpha virt. eigenvalues -- 2.95577 2.99029 2.99607 3.01769 3.03029 Alpha virt. eigenvalues -- 3.03831 3.08565 3.09367 3.10019 3.10709 Alpha virt. eigenvalues -- 3.11302 3.12464 3.12582 3.13363 3.14980 Alpha virt. eigenvalues -- 3.15348 3.17754 3.19739 3.20406 3.21386 Alpha virt. eigenvalues -- 3.21985 3.24970 3.25757 3.26599 3.27656 Alpha virt. eigenvalues -- 3.28511 3.29464 3.29895 3.30815 3.31052 Alpha virt. eigenvalues -- 3.31806 3.33245 3.33716 3.34116 3.35882 Alpha virt. eigenvalues -- 3.36908 3.37838 3.40742 3.41469 3.42039 Alpha virt. eigenvalues -- 3.43004 3.43895 3.44876 3.47767 3.48146 Alpha virt. eigenvalues -- 3.50351 3.50590 3.51373 3.53277 3.54812 Alpha virt. eigenvalues -- 3.55873 3.56769 3.57472 3.57968 3.58665 Alpha virt. eigenvalues -- 3.59607 3.59960 3.60258 3.61486 3.61849 Alpha virt. eigenvalues -- 3.62593 3.63520 3.64468 3.66349 3.68202 Alpha virt. eigenvalues -- 3.69259 3.69814 3.70855 3.71856 3.73863 Alpha virt. eigenvalues -- 3.74569 3.75319 3.75991 3.76547 3.77060 Alpha virt. eigenvalues -- 3.78371 3.79088 3.81569 3.84159 3.84561 Alpha virt. eigenvalues -- 3.86774 3.87762 3.90653 3.91108 3.91557 Alpha virt. eigenvalues -- 3.92050 3.93267 3.93845 3.94272 3.94897 Alpha virt. eigenvalues -- 3.95256 3.98178 3.99062 4.00917 4.03378 Alpha virt. eigenvalues -- 4.05746 4.07188 4.11401 4.12540 4.16908 Alpha virt. eigenvalues -- 4.17247 4.20477 4.28408 4.30539 4.52469 Alpha virt. eigenvalues -- 4.54358 4.55068 4.58307 4.62945 4.65010 Alpha virt. eigenvalues -- 4.73176 4.78341 4.80780 4.83147 4.86703 Alpha virt. eigenvalues -- 4.88699 5.01258 5.04855 5.08154 5.11190 Alpha virt. eigenvalues -- 5.18510 5.28442 5.30219 5.30462 5.56905 Alpha virt. eigenvalues -- 6.24478 6.85480 6.95873 6.97653 7.05387 Alpha virt. eigenvalues -- 7.27295 23.68314 23.71404 23.90003 23.97644 Alpha virt. eigenvalues -- 23.99570 24.00972 24.01892 24.06441 24.07550 Alpha virt. eigenvalues -- 24.10179 24.11469 24.12406 24.14348 24.18017 Alpha virt. eigenvalues -- 24.21819 35.66046 49.99623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.946364 0.519762 -0.503320 0.202339 0.097010 -0.265410 2 C 0.519762 8.338458 -1.792732 0.770519 -0.621270 -1.011688 3 C -0.503320 -1.792732 10.249733 -1.031689 0.679248 0.272031 4 C 0.202339 0.770519 -1.031689 10.952948 -0.351059 -3.786272 5 N 0.097010 -0.621270 0.679248 -0.351059 6.978361 0.435191 6 C -0.265410 -1.011688 0.272031 -3.786272 0.435191 11.168348 7 C 0.026327 0.292341 0.116529 0.831317 -0.053963 -2.464791 8 C -0.013534 -0.074027 -0.002186 -0.560773 0.043075 1.529234 9 C 0.004998 0.019239 -0.007669 0.022031 -0.004398 -0.984814 10 C -0.029103 -0.048290 -0.055005 -1.012678 0.051273 1.934229 11 C 0.098141 0.055471 -0.266137 0.479931 -0.132056 -2.656916 12 H -0.001070 -0.001204 0.001739 0.003175 0.005833 -0.070162 13 H -0.000006 -0.000034 0.000445 -0.001023 0.000030 0.021361 14 H 0.000001 -0.000018 -0.000058 -0.001652 0.000006 -0.002026 15 H 0.000004 0.000196 -0.000010 0.002791 0.000005 0.017285 16 H -0.000881 -0.001147 0.005345 0.015039 0.001746 -0.069939 17 H 0.006139 0.006614 0.310393 0.004151 -0.008273 -0.014668 18 C -0.021411 0.039820 -2.366757 -0.304681 -0.053055 0.192603 19 C -0.087750 -0.300059 0.175872 0.148318 0.023406 0.384808 20 C -0.003695 -0.277481 -0.092505 -0.099514 0.017482 0.196218 21 C -0.002382 0.015444 -0.128525 0.023900 0.001579 0.018702 22 C 0.043811 -0.103912 0.379455 0.137144 0.009194 -0.225924 23 C 0.054160 0.060997 -0.017930 -0.171986 0.093037 -0.149543 24 H 0.005734 0.003705 0.017999 0.013220 -0.009274 -0.009254 25 H -0.000001 0.000336 -0.006465 0.000704 0.000016 -0.000209 26 H 0.000000 -0.000107 0.002552 -0.000325 0.000005 0.000180 27 H -0.000001 -0.000719 0.004336 -0.000064 -0.000003 0.000310 28 H -0.000002 0.004792 -0.023437 0.002842 -0.000075 -0.007643 29 H -0.022202 0.323843 0.028662 0.000870 0.009070 0.003332 30 H -0.026623 0.402718 -0.073516 0.005525 0.009731 0.003308 7 8 9 10 11 12 1 O 0.026327 -0.013534 0.004998 -0.029103 0.098141 -0.001070 2 C 0.292341 -0.074027 0.019239 -0.048290 0.055471 -0.001204 3 C 0.116529 -0.002186 -0.007669 -0.055005 -0.266137 0.001739 4 C 0.831317 -0.560773 0.022031 -1.012678 0.479931 0.003175 5 N -0.053963 0.043075 -0.004398 0.051273 -0.132056 0.005833 6 C -2.464791 1.529234 -0.984814 1.934229 -2.656916 -0.070162 7 C 10.212352 -1.853935 0.617031 -0.466834 -0.832695 0.009740 8 C -1.853935 6.968871 -0.119289 0.974799 -1.111413 -0.007222 9 C 0.617031 -0.119289 5.469984 -0.158100 0.879246 0.026338 10 C -0.466834 0.974799 -0.158100 7.546142 -2.955578 -0.061916 11 C -0.832695 -1.111413 0.879246 -2.955578 12.073564 0.439080 12 H 0.009740 -0.007222 0.026338 -0.061916 0.439080 0.558530 13 H -0.015368 0.027613 -0.072641 0.424907 -0.046547 -0.005905 14 H 0.021044 -0.069169 0.434136 -0.070577 0.026149 -0.000384 15 H -0.039998 0.421268 -0.072572 0.025713 -0.014830 0.000094 16 H 0.433440 -0.072947 0.022745 -0.008049 0.019729 -0.000412 17 H 0.033869 0.007239 0.000143 0.000399 -0.007227 -0.000000 18 C -0.002881 -0.100054 0.069043 -0.075093 0.541741 -0.003177 19 C 0.175515 0.060538 -0.034253 0.193021 -0.664783 -0.002540 20 C -0.233782 0.083918 -0.031305 -0.015556 0.084738 -0.000205 21 C 0.025738 0.009384 -0.005952 0.039518 -0.094754 0.000317 22 C -0.127869 -0.004940 -0.002736 -0.104193 0.229057 -0.001046 23 C -0.061210 0.026053 0.022351 0.014466 0.164190 0.006843 24 H 0.000323 -0.000268 0.000125 -0.000622 0.004061 -0.000021 25 H 0.000061 -0.000023 -0.000002 0.000105 -0.000241 0.000003 26 H -0.000110 -0.000016 0.000001 -0.000076 0.000104 0.000000 27 H 0.000433 -0.000230 -0.000145 0.000376 -0.000585 0.000000 28 H 0.007993 -0.003056 0.000664 -0.000751 0.001057 0.000002 29 H -0.005546 -0.000743 -0.000027 0.000021 0.000478 0.000001 30 H -0.000696 -0.000280 -0.000031 0.000671 0.000728 0.000003 13 14 15 16 17 18 1 O -0.000006 0.000001 0.000004 -0.000881 0.006139 -0.021411 2 C -0.000034 -0.000018 0.000196 -0.001147 0.006614 0.039820 3 C 0.000445 -0.000058 -0.000010 0.005345 0.310393 -2.366757 4 C -0.001023 -0.001652 0.002791 0.015039 0.004151 -0.304681 5 N 0.000030 0.000006 0.000005 0.001746 -0.008273 -0.053055 6 C 0.021361 -0.002026 0.017285 -0.069939 -0.014668 0.192603 7 C -0.015368 0.021044 -0.039998 0.433440 0.033869 -0.002881 8 C 0.027613 -0.069169 0.421268 -0.072947 0.007239 -0.100054 9 C -0.072641 0.434136 -0.072572 0.022745 0.000143 0.069043 10 C 0.424907 -0.070577 0.025713 -0.008049 0.000399 -0.075093 11 C -0.046547 0.026149 -0.014830 0.019729 -0.007227 0.541741 12 H -0.005905 -0.000384 0.000094 -0.000412 -0.000000 -0.003177 13 H 0.582105 -0.005614 -0.000414 0.000095 -0.000000 -0.000163 14 H -0.005614 0.583614 -0.005599 -0.000427 0.000000 0.000108 15 H -0.000414 -0.005599 0.582725 -0.005966 0.000012 0.000772 16 H 0.000095 -0.000427 -0.005966 0.568690 0.001143 -0.005406 17 H -0.000000 0.000000 0.000012 0.001143 0.614953 -0.019816 18 C -0.000163 0.000108 0.000772 -0.005406 -0.019816 9.672969 19 C -0.000162 -0.000235 -0.001037 0.002984 0.001546 -2.240381 20 C 0.000173 0.000044 0.000140 0.000041 0.003740 0.569380 21 C -0.000084 0.000022 -0.000017 0.000010 -0.000530 -0.789103 22 C 0.000056 -0.000005 -0.000022 0.000110 -0.000518 -0.030825 23 C -0.000071 0.000026 -0.000098 -0.002447 -0.013435 -0.093949 24 H -0.000000 0.000000 0.000000 -0.000004 -0.000056 -0.110253 25 H -0.000000 0.000000 -0.000000 0.000000 0.000032 0.048320 26 H 0.000000 -0.000000 0.000000 0.000000 -0.000005 -0.008544 27 H 0.000000 0.000000 -0.000000 0.000000 -0.000049 0.013216 28 H -0.000000 0.000001 0.000028 -0.000210 0.007038 -0.050795 29 H 0.000000 -0.000000 -0.000000 0.000037 -0.009996 0.021242 30 H 0.000000 0.000000 -0.000000 0.000005 0.007230 0.000451 19 20 21 22 23 24 1 O -0.087750 -0.003695 -0.002382 0.043811 0.054160 0.005734 2 C -0.300059 -0.277481 0.015444 -0.103912 0.060997 0.003705 3 C 0.175872 -0.092505 -0.128525 0.379455 -0.017930 0.017999 4 C 0.148318 -0.099514 0.023900 0.137144 -0.171986 0.013220 5 N 0.023406 0.017482 0.001579 0.009194 0.093037 -0.009274 6 C 0.384808 0.196218 0.018702 -0.225924 -0.149543 -0.009254 7 C 0.175515 -0.233782 0.025738 -0.127869 -0.061210 0.000323 8 C 0.060538 0.083918 0.009384 -0.004940 0.026053 -0.000268 9 C -0.034253 -0.031305 -0.005952 -0.002736 0.022351 0.000125 10 C 0.193021 -0.015556 0.039518 -0.104193 0.014466 -0.000622 11 C -0.664783 0.084738 -0.094754 0.229057 0.164190 0.004061 12 H -0.002540 -0.000205 0.000317 -0.001046 0.006843 -0.000021 13 H -0.000162 0.000173 -0.000084 0.000056 -0.000071 -0.000000 14 H -0.000235 0.000044 0.000022 -0.000005 0.000026 0.000000 15 H -0.001037 0.000140 -0.000017 -0.000022 -0.000098 0.000000 16 H 0.002984 0.000041 0.000010 0.000110 -0.002447 -0.000004 17 H 0.001546 0.003740 -0.000530 -0.000518 -0.013435 -0.000056 18 C -2.240381 0.569380 -0.789103 -0.030825 -0.093949 -0.110253 19 C 11.649383 -1.155002 0.738916 -1.817133 -1.490139 0.020319 20 C -1.155002 6.556427 -0.015126 0.949447 -0.611806 -0.014198 21 C 0.738916 -0.015126 5.488566 -0.092353 0.507015 0.029908 22 C -1.817133 0.949447 -0.092353 7.490666 -0.794249 -0.035949 23 C -1.490139 -0.611806 0.507015 -0.794249 8.772033 0.421692 24 H 0.020319 -0.014198 0.029908 -0.035949 0.421692 0.565795 25 H -0.010011 0.026689 -0.087976 0.423623 -0.059194 -0.005513 26 H 0.033938 -0.080138 0.437229 -0.082229 0.033794 -0.000447 27 H -0.048128 0.420103 -0.063887 0.027469 -0.017362 0.000102 28 H 0.409875 -0.041255 0.025843 -0.004516 0.006660 -0.000452 29 H 0.003522 0.002391 -0.000126 -0.000223 0.000934 -0.000133 30 H 0.008621 0.000099 0.000923 0.009436 0.005461 0.000918 25 26 27 28 29 30 1 O -0.000001 0.000000 -0.000001 -0.000002 -0.022202 -0.026623 2 C 0.000336 -0.000107 -0.000719 0.004792 0.323843 0.402718 3 C -0.006465 0.002552 0.004336 -0.023437 0.028662 -0.073516 4 C 0.000704 -0.000325 -0.000064 0.002842 0.000870 0.005525 5 N 0.000016 0.000005 -0.000003 -0.000075 0.009070 0.009731 6 C -0.000209 0.000180 0.000310 -0.007643 0.003332 0.003308 7 C 0.000061 -0.000110 0.000433 0.007993 -0.005546 -0.000696 8 C -0.000023 -0.000016 -0.000230 -0.003056 -0.000743 -0.000280 9 C -0.000002 0.000001 -0.000145 0.000664 -0.000027 -0.000031 10 C 0.000105 -0.000076 0.000376 -0.000751 0.000021 0.000671 11 C -0.000241 0.000104 -0.000585 0.001057 0.000478 0.000728 12 H 0.000003 0.000000 0.000000 0.000002 0.000001 0.000003 13 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 0.000001 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 0.000028 -0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 -0.000210 0.000037 0.000005 17 H 0.000032 -0.000005 -0.000049 0.007038 -0.009996 0.007230 18 C 0.048320 -0.008544 0.013216 -0.050795 0.021242 0.000451 19 C -0.010011 0.033938 -0.048128 0.409875 0.003522 0.008621 20 C 0.026689 -0.080138 0.420103 -0.041255 0.002391 0.000099 21 C -0.087976 0.437229 -0.063887 0.025843 -0.000126 0.000923 22 C 0.423623 -0.082229 0.027469 -0.004516 -0.000223 0.009436 23 C -0.059194 0.033794 -0.017362 0.006660 0.000934 0.005461 24 H -0.005513 -0.000447 0.000102 -0.000452 -0.000133 0.000918 25 H 0.592295 -0.005601 -0.000444 0.000108 -0.000001 0.000067 26 H -0.005601 0.594239 -0.005650 -0.000457 -0.000000 -0.000001 27 H -0.000444 -0.005650 0.595336 -0.006160 -0.000001 0.000001 28 H 0.000108 -0.000457 -0.006160 0.594383 -0.000047 0.000087 29 H -0.000001 -0.000000 -0.000001 -0.000047 0.550199 -0.032656 30 H 0.000067 -0.000001 0.000001 0.000087 -0.032656 0.548709 Mulliken charges: 1 1 O -0.027396 2 C -0.621564 3 C 0.123603 4 C -0.295048 5 N -0.221869 6 C 1.542119 7 C -0.644374 8 C -0.157887 9 C -0.094141 10 C -0.143217 11 C -0.313703 12 H 0.103567 13 H 0.091248 14 H 0.090611 15 H 0.089530 16 H 0.096677 17 H 0.069934 18 C 1.106680 19 C -0.178967 20 C -0.239460 21 C -0.082196 22 C -0.270828 23 C -0.706294 24 H 0.102543 25 H 0.083323 26 H 0.081665 27 H 0.081746 28 H 0.077485 29 H 0.127101 30 H 0.129112 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.027396 2 C -0.365351 3 C 0.193537 4 C -0.295048 5 N -0.221869 6 C 1.542119 7 C -0.547696 8 C -0.068356 9 C -0.003530 10 C -0.051969 11 C -0.210136 18 C 1.106680 19 C -0.101483 20 C -0.157714 21 C -0.000531 22 C -0.187505 23 C -0.603751 APT charges: 1 1 O -0.490151 2 C 0.038016 3 C -0.122363 4 C 0.359422 5 N -0.016392 6 C 0.070908 7 C -0.043875 8 C -0.030120 9 C -0.031820 10 C -0.025548 11 C -0.061378 12 H 0.053894 13 H 0.031605 14 H 0.036887 15 H 0.032744 16 H 0.051588 17 H 0.028413 18 C 0.120705 19 C -0.086295 20 C 0.007148 21 C -0.074310 22 C 0.006403 23 C -0.090626 24 H 0.045457 25 H 0.024843 26 H 0.030406 27 H 0.025475 28 H 0.031211 29 H 0.027164 30 H 0.050588 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.490151 2 C 0.115768 3 C -0.093950 4 C 0.359422 5 N -0.016392 6 C 0.070908 7 C 0.007713 8 C 0.002624 9 C 0.005066 10 C 0.006057 11 C -0.007484 18 C 0.120705 19 C -0.055084 20 C 0.032623 21 C -0.043904 22 C 0.031246 23 C -0.045168 Electronic spatial extent (au): = 4015.9329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7530 Y= -2.7328 Z= -1.0031 Tot= 3.3982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.5364 YY= -105.5372 ZZ= -92.3587 XY= 3.6872 XZ= 2.7308 YZ= -4.6046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2744 YY= -7.7264 ZZ= 5.4521 XY= 3.6872 XZ= 2.7308 YZ= -4.6046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7869 YYY= -32.9819 ZZZ= 4.3150 XYY= 2.6231 XXY= -12.9997 XXZ= 14.4838 XZZ= -10.0440 YZZ= 0.0667 YYZ= -15.4272 XYZ= -5.7439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3067.2998 YYYY= -1918.4627 ZZZZ= -653.8135 XXXY= 152.7029 XXXZ= 58.9949 YYYX= -24.6104 YYYZ= -43.9375 ZZZX= 20.2667 ZZZY= 2.2270 XXYY= -765.0225 XXZZ= -582.4016 YYZZ= -416.6666 XXYZ= -20.9334 YYXZ= -4.8246 ZZXY= 10.1481 N-N= 1.090829886268D+03 E-N=-3.831357171791D+03 KE= 7.065006124801D+02 Exact polarizability: 208.485 26.611 213.950 5.983 0.883 170.898 Approx polarizability: 311.469 69.374 383.328 19.419 26.351 323.546 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 --- -439.3043 -3.5612 -0.0004 0.0009 0.0012 2.3299 Low frequencies --- 3.1072 15.3362 29.8101 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 55.2483793 37.1415395 14.6891714 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 -- -439.3042 15.3054 29.8082 Red. masses -- 12.2511 3.8403 5.3452 Frc consts -- 1.3930 0.0005 0.0028 IR Inten -- 147.4777 0.2140 0.3578 Atom AN X Y Z X Y Z X Y Z 1 8 -0.20 0.20 0.30 -0.01 -0.02 0.04 0.02 -0.09 0.03 2 6 0.27 -0.16 -0.32 0.00 0.01 0.03 -0.07 -0.04 -0.06 3 6 0.44 -0.05 -0.29 0.01 0.01 0.00 -0.04 -0.07 -0.00 4 6 -0.40 0.15 0.25 -0.00 -0.01 0.01 -0.01 -0.07 0.04 5 7 0.12 -0.01 -0.11 -0.01 -0.02 0.02 0.01 -0.09 0.05 6 6 -0.11 -0.01 0.05 -0.01 -0.01 0.02 -0.06 -0.02 0.01 7 6 -0.03 0.01 0.01 0.13 -0.17 0.01 -0.09 0.06 -0.00 8 6 -0.00 -0.02 -0.00 0.12 -0.16 0.02 -0.16 0.14 -0.04 9 6 -0.01 -0.02 -0.01 -0.04 0.02 0.04 -0.20 0.13 -0.05 10 6 -0.03 -0.05 0.01 -0.18 0.19 0.05 -0.17 0.05 -0.04 11 6 -0.05 -0.04 0.04 -0.17 0.18 0.04 -0.10 -0.03 -0.01 12 1 -0.06 -0.03 0.04 -0.28 0.31 0.05 -0.08 -0.09 0.00 13 1 -0.04 -0.07 -0.00 -0.30 0.34 0.07 -0.20 0.04 -0.05 14 1 -0.01 -0.02 -0.02 -0.05 0.04 0.05 -0.25 0.19 -0.08 15 1 0.01 -0.02 -0.01 0.23 -0.29 0.01 -0.18 0.20 -0.05 16 1 -0.02 0.04 0.03 0.25 -0.32 -0.01 -0.06 0.07 0.01 17 1 -0.10 -0.01 0.07 0.01 0.03 -0.00 -0.07 -0.11 0.03 18 6 0.06 -0.01 -0.04 0.01 0.00 -0.02 0.05 -0.03 0.01 19 6 0.00 -0.02 0.00 0.05 0.02 -0.06 0.06 -0.06 0.06 20 6 -0.01 -0.02 0.01 0.06 0.01 -0.09 0.16 -0.03 0.06 21 6 -0.00 -0.01 0.01 0.04 -0.01 -0.08 0.24 0.04 0.02 22 6 -0.01 -0.00 0.01 0.00 -0.03 -0.04 0.23 0.07 -0.03 23 6 0.01 -0.00 -0.01 -0.01 -0.02 -0.01 0.13 0.04 -0.03 24 1 0.04 0.01 -0.04 -0.04 -0.03 0.02 0.12 0.06 -0.07 25 1 -0.02 -0.00 0.01 -0.02 -0.05 -0.03 0.29 0.13 -0.06 26 1 0.00 -0.00 0.01 0.05 -0.02 -0.10 0.32 0.07 0.02 27 1 -0.01 -0.02 0.02 0.09 0.02 -0.12 0.17 -0.05 0.10 28 1 0.03 -0.02 -0.02 0.07 0.04 -0.07 -0.00 -0.11 0.09 29 1 0.01 -0.01 -0.04 0.00 0.02 0.05 -0.14 -0.05 -0.05 30 1 0.02 0.05 0.01 -0.00 0.00 0.04 -0.03 0.00 -0.12 4 5 6 A A A Frequencies -- 44.6664 67.8649 91.8170 Red. masses -- 3.7953 6.3736 5.0478 Frc consts -- 0.0045 0.0173 0.0251 IR Inten -- 0.0062 0.7777 1.1573 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.01 -0.04 0.19 -0.18 0.15 -0.05 -0.10 0.05 2 6 0.02 -0.03 0.00 -0.07 0.01 -0.21 0.09 0.12 0.10 3 6 0.01 -0.02 -0.01 -0.09 0.01 -0.15 0.18 0.09 -0.04 4 6 -0.01 0.00 -0.03 0.06 -0.05 0.05 0.04 -0.11 -0.13 5 7 -0.01 0.01 -0.04 0.17 -0.15 0.16 -0.02 -0.14 -0.04 6 6 -0.02 0.01 0.00 0.04 -0.03 0.03 0.04 -0.12 -0.09 7 6 -0.08 0.04 0.02 0.07 -0.02 0.01 -0.07 -0.12 -0.04 8 6 -0.09 0.05 0.05 0.06 -0.01 -0.03 -0.16 -0.02 0.06 9 6 -0.04 0.04 0.06 0.02 -0.01 -0.04 -0.14 0.07 0.11 10 6 0.02 0.01 0.04 -0.01 -0.02 -0.02 -0.01 0.04 0.05 11 6 0.04 -0.01 0.01 -0.00 -0.03 0.01 0.08 -0.05 -0.05 12 1 0.09 -0.03 -0.00 -0.03 -0.04 0.03 0.16 -0.06 -0.09 13 1 0.06 -0.01 0.05 -0.04 -0.02 -0.04 0.01 0.11 0.09 14 1 -0.06 0.05 0.09 0.02 -0.01 -0.07 -0.22 0.16 0.18 15 1 -0.14 0.08 0.07 0.09 -0.00 -0.04 -0.25 -0.01 0.10 16 1 -0.11 0.05 0.01 0.10 -0.02 0.02 -0.09 -0.18 -0.08 17 1 0.03 -0.02 -0.02 -0.17 -0.00 -0.09 0.26 0.12 -0.10 18 6 0.00 -0.02 -0.01 -0.06 0.04 -0.11 0.14 0.08 -0.04 19 6 0.21 -0.01 -0.11 0.01 0.00 -0.06 0.06 0.09 -0.03 20 6 0.24 0.00 -0.12 -0.01 0.04 0.05 -0.08 0.06 0.02 21 6 0.05 -0.01 -0.01 -0.11 0.13 0.11 -0.14 0.03 0.05 22 6 -0.16 -0.03 0.09 -0.17 0.17 0.05 -0.03 0.03 0.02 23 6 -0.18 -0.03 0.09 -0.14 0.13 -0.06 0.11 0.05 -0.03 24 1 -0.35 -0.05 0.17 -0.21 0.17 -0.10 0.18 0.05 -0.04 25 1 -0.32 -0.04 0.17 -0.25 0.24 0.10 -0.06 0.00 0.03 26 1 0.07 -0.00 -0.02 -0.13 0.16 0.20 -0.26 0.00 0.09 27 1 0.41 0.02 -0.20 0.05 0.00 0.10 -0.16 0.07 0.04 28 1 0.36 0.01 -0.19 0.08 -0.07 -0.09 0.09 0.11 -0.04 29 1 0.05 -0.03 -0.00 -0.18 0.03 -0.15 0.12 0.14 0.12 30 1 0.00 -0.05 0.03 0.01 0.00 -0.32 0.04 0.12 0.18 7 8 9 A A A Frequencies -- 116.1792 173.8093 207.6783 Red. masses -- 6.0938 5.5592 4.1264 Frc consts -- 0.0485 0.0989 0.1049 IR Inten -- 0.5550 2.1695 4.3854 Atom AN X Y Z X Y Z X Y Z 1 8 0.12 -0.19 0.21 -0.14 0.08 0.18 0.11 -0.06 -0.14 2 6 0.03 -0.04 0.08 0.03 -0.08 -0.05 0.23 -0.05 0.11 3 6 -0.00 -0.01 0.00 -0.09 -0.02 0.01 0.08 0.06 -0.02 4 6 -0.13 0.15 -0.21 0.08 -0.01 -0.08 -0.01 -0.04 0.02 5 7 -0.01 -0.01 -0.00 -0.04 -0.03 0.02 0.08 -0.02 -0.07 6 6 -0.14 0.16 -0.16 0.17 -0.09 -0.11 -0.03 -0.04 0.05 7 6 -0.18 0.04 -0.10 0.13 -0.11 -0.08 -0.02 -0.03 0.04 8 6 -0.06 -0.10 0.02 0.01 0.02 0.00 -0.02 -0.02 0.00 9 6 0.11 -0.12 0.08 -0.04 0.17 0.05 -0.05 -0.04 -0.02 10 6 0.12 0.04 0.02 0.09 0.10 0.01 -0.07 -0.06 -0.00 11 6 -0.01 0.18 -0.10 0.21 -0.04 -0.08 -0.06 -0.06 0.03 12 1 0.01 0.29 -0.15 0.29 -0.05 -0.11 -0.09 -0.09 0.06 13 1 0.24 0.04 0.07 0.08 0.17 0.04 -0.09 -0.08 -0.02 14 1 0.23 -0.25 0.17 -0.17 0.31 0.11 -0.05 -0.04 -0.05 15 1 -0.08 -0.21 0.07 -0.07 0.03 0.03 0.00 -0.00 -0.01 16 1 -0.29 0.03 -0.15 0.13 -0.17 -0.11 0.00 -0.02 0.05 17 1 0.04 0.02 -0.03 -0.10 0.00 0.01 0.17 0.16 -0.09 18 6 -0.04 -0.02 0.02 -0.17 -0.03 0.05 -0.12 0.04 0.04 19 6 -0.04 -0.03 0.04 -0.16 -0.04 0.06 -0.16 0.04 0.05 20 6 0.03 -0.01 0.02 0.01 -0.01 0.01 -0.03 0.07 -0.01 21 6 0.09 0.01 -0.01 0.13 0.03 -0.06 0.11 0.10 -0.08 22 6 0.06 0.02 -0.01 0.01 0.03 -0.02 -0.00 0.08 -0.02 23 6 -0.02 0.00 0.01 -0.16 -0.00 0.04 -0.14 0.06 0.05 24 1 -0.03 0.01 0.00 -0.22 0.00 0.05 -0.20 0.05 0.06 25 1 0.09 0.04 -0.03 0.06 0.06 -0.05 0.05 0.09 -0.05 26 1 0.16 0.03 -0.03 0.30 0.06 -0.13 0.28 0.12 -0.16 27 1 0.05 -0.02 0.03 0.06 -0.02 0.00 0.01 0.06 -0.01 28 1 -0.07 -0.05 0.05 -0.22 -0.07 0.10 -0.20 0.04 0.08 29 1 0.04 0.00 0.13 0.04 -0.05 -0.01 0.51 -0.01 0.09 30 1 0.04 -0.11 0.07 -0.02 -0.11 0.01 0.14 -0.22 0.25 10 11 12 A A A Frequencies -- 242.5902 311.2509 361.6864 Red. masses -- 3.7373 6.0068 3.7139 Frc consts -- 0.1296 0.3429 0.2863 IR Inten -- 0.6480 7.4257 2.4983 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.04 0.03 0.22 -0.10 -0.01 -0.01 -0.07 -0.05 2 6 0.04 -0.07 0.24 -0.10 0.01 0.06 -0.17 0.21 0.06 3 6 -0.01 -0.01 -0.05 -0.02 -0.01 0.01 0.19 0.03 -0.14 4 6 -0.00 0.01 0.02 -0.27 0.27 -0.01 -0.06 -0.01 -0.03 5 7 -0.07 0.05 0.01 -0.05 0.21 -0.06 -0.03 -0.06 0.01 6 6 0.01 0.01 0.03 -0.01 -0.01 0.03 -0.00 -0.00 0.03 7 6 0.03 0.03 0.02 0.13 -0.17 0.01 0.04 0.04 0.01 8 6 0.03 0.03 0.00 0.04 -0.07 -0.01 0.05 0.05 -0.01 9 6 0.02 0.02 -0.01 -0.18 0.14 -0.00 0.06 0.05 -0.01 10 6 0.01 0.00 0.00 0.00 -0.07 -0.01 0.03 0.03 0.02 11 6 0.00 0.01 0.03 0.11 -0.18 0.00 0.02 0.02 0.05 12 1 -0.01 0.00 0.03 0.17 -0.29 0.01 0.02 0.04 0.04 13 1 -0.00 -0.01 -0.01 0.00 -0.09 -0.02 -0.00 0.00 -0.00 14 1 0.02 0.02 -0.02 -0.39 0.37 0.01 0.07 0.04 -0.03 15 1 0.04 0.04 -0.01 0.08 -0.07 -0.02 0.05 0.05 -0.01 16 1 0.04 0.04 0.03 0.22 -0.25 0.01 0.08 0.08 0.04 17 1 0.05 0.17 -0.11 -0.06 -0.01 0.04 0.29 0.01 -0.21 18 6 -0.02 -0.08 -0.19 0.01 0.01 0.00 0.04 -0.01 -0.06 19 6 0.04 -0.15 -0.11 0.03 0.01 -0.01 -0.09 -0.08 0.06 20 6 0.03 -0.09 0.06 0.01 0.00 -0.01 -0.03 -0.07 0.05 21 6 -0.02 0.04 0.09 -0.02 -0.01 0.01 0.14 -0.05 -0.03 22 6 -0.00 0.11 -0.05 0.01 -0.01 -0.00 -0.05 -0.04 0.02 23 6 -0.01 0.03 -0.20 0.03 -0.00 -0.00 -0.11 -0.05 0.02 24 1 -0.05 0.09 -0.28 0.05 -0.00 -0.01 -0.18 -0.06 0.06 25 1 -0.01 0.24 -0.04 0.01 -0.01 -0.00 -0.10 -0.01 0.05 26 1 -0.05 0.08 0.22 -0.06 -0.02 0.02 0.30 -0.02 -0.10 27 1 0.05 -0.16 0.17 0.01 0.01 -0.01 -0.07 -0.08 0.08 28 1 0.07 -0.27 -0.13 0.05 0.01 -0.02 -0.16 -0.13 0.10 29 1 0.23 0.04 0.33 -0.15 0.02 0.08 -0.31 0.14 0.01 30 1 -0.02 -0.25 0.35 -0.04 0.02 -0.02 -0.23 0.44 0.13 13 14 15 A A A Frequencies -- 399.3173 410.4759 416.2106 Red. masses -- 6.7435 2.9239 2.8833 Frc consts -- 0.6335 0.2903 0.2943 IR Inten -- 0.4197 0.1691 0.0270 Atom AN X Y Z X Y Z X Y Z 1 8 0.10 0.25 -0.07 -0.02 -0.03 -0.02 0.00 0.00 -0.00 2 6 -0.03 0.14 0.04 0.00 -0.02 0.01 -0.01 0.00 -0.01 3 6 0.04 0.09 0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 4 6 0.10 0.08 0.20 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 5 7 0.20 0.05 0.23 -0.02 -0.02 0.00 0.00 -0.00 0.00 6 6 -0.00 0.05 -0.15 -0.01 -0.00 0.01 -0.00 0.00 -0.00 7 6 -0.13 -0.08 -0.10 -0.13 0.16 0.01 -0.01 0.01 -0.00 8 6 -0.10 -0.18 0.03 0.15 -0.13 -0.02 0.01 -0.01 -0.00 9 6 -0.15 -0.10 0.05 0.03 0.02 -0.00 0.00 0.00 0.00 10 6 -0.05 0.00 -0.04 -0.13 0.16 0.02 -0.00 0.01 0.00 11 6 0.01 -0.05 -0.19 0.14 -0.14 -0.00 0.01 -0.01 -0.00 12 1 0.09 -0.12 -0.21 0.32 -0.32 -0.03 0.02 -0.02 -0.00 13 1 0.05 0.11 0.04 -0.30 0.33 0.03 -0.01 0.02 0.00 14 1 -0.16 -0.09 0.13 0.03 0.02 -0.00 0.00 0.00 0.00 15 1 -0.07 -0.27 0.04 0.31 -0.32 -0.03 0.02 -0.02 -0.00 16 1 -0.27 -0.18 -0.20 -0.28 0.36 0.04 -0.01 0.01 -0.00 17 1 -0.01 0.15 0.04 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 18 6 -0.00 -0.02 -0.07 -0.00 0.00 0.01 0.00 0.00 0.01 19 6 -0.02 -0.08 0.01 -0.01 0.01 0.00 0.18 0.02 -0.10 20 6 0.02 -0.07 0.05 0.01 0.01 -0.01 -0.18 -0.02 0.09 21 6 0.07 -0.05 0.03 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 22 6 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.18 0.02 -0.09 23 6 -0.05 -0.05 -0.05 0.02 0.01 0.00 -0.18 -0.02 0.10 24 1 -0.08 -0.05 -0.04 0.04 0.01 -0.01 -0.40 -0.05 0.22 25 1 -0.06 0.04 0.02 -0.01 -0.01 0.01 0.39 0.03 -0.21 26 1 0.12 -0.03 0.03 -0.02 0.01 -0.00 -0.01 -0.00 0.00 27 1 0.01 -0.09 0.07 0.02 0.02 -0.02 -0.40 -0.04 0.21 28 1 -0.06 -0.17 0.02 -0.01 0.02 0.01 0.41 0.06 -0.21 29 1 -0.09 0.11 0.01 0.03 -0.02 0.00 -0.02 0.00 -0.01 30 1 -0.01 0.22 0.00 -0.01 -0.04 0.02 -0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 442.7792 494.1570 517.2222 Red. masses -- 5.8950 4.3721 3.0785 Frc consts -- 0.6809 0.6290 0.4852 IR Inten -- 4.0233 23.1491 3.2844 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.03 0.22 0.07 -0.00 0.04 0.05 0.04 -0.00 2 6 0.07 0.14 -0.09 -0.12 -0.13 0.08 -0.09 -0.01 0.05 3 6 -0.01 0.11 0.06 0.06 -0.18 0.02 0.03 -0.03 -0.10 4 6 0.20 0.03 -0.20 0.06 -0.05 0.16 -0.05 0.10 -0.05 5 7 -0.04 0.18 -0.23 -0.04 0.12 -0.08 0.05 0.01 0.03 6 6 0.11 -0.03 0.09 0.09 -0.08 -0.05 0.17 -0.16 -0.01 7 6 -0.05 0.02 0.15 -0.02 -0.01 -0.05 -0.00 -0.02 0.02 8 6 -0.03 -0.02 0.04 -0.06 0.02 0.01 -0.08 0.06 0.01 9 6 -0.06 -0.14 -0.04 0.04 -0.07 0.02 0.07 -0.12 -0.02 10 6 -0.15 -0.03 -0.04 -0.03 0.05 0.00 -0.08 0.07 -0.01 11 6 -0.05 -0.08 0.04 -0.00 0.01 -0.06 0.01 -0.01 -0.00 12 1 -0.17 -0.14 0.12 -0.05 0.10 -0.06 -0.18 0.15 0.03 13 1 -0.24 0.05 -0.03 -0.08 0.16 0.04 -0.25 0.26 0.01 14 1 -0.02 -0.19 -0.09 0.09 -0.12 0.03 0.12 -0.17 -0.02 15 1 0.02 0.09 -0.02 -0.16 0.09 0.04 -0.24 0.27 0.02 16 1 -0.15 0.11 0.15 -0.12 0.04 -0.07 -0.16 0.15 0.03 17 1 -0.05 0.15 0.08 -0.09 -0.21 0.13 0.17 -0.07 -0.19 18 6 0.03 -0.00 -0.07 0.20 -0.05 -0.04 -0.13 0.00 0.08 19 6 -0.01 -0.06 0.00 -0.03 0.02 -0.04 0.00 0.01 0.02 20 6 -0.00 -0.06 0.06 -0.11 0.04 -0.04 0.06 0.01 -0.03 21 6 0.07 -0.05 0.02 0.05 0.14 -0.12 -0.09 -0.02 0.04 22 6 -0.03 -0.03 0.00 -0.07 0.07 0.05 0.06 -0.00 -0.03 23 6 -0.05 -0.05 -0.04 0.01 0.07 0.06 0.00 0.01 0.02 24 1 -0.12 -0.05 -0.01 -0.20 0.09 0.08 0.18 0.01 -0.04 25 1 -0.08 0.03 0.03 -0.24 -0.05 0.14 0.22 0.01 -0.12 26 1 0.12 -0.04 0.02 0.11 0.14 -0.16 -0.12 -0.02 0.06 27 1 -0.06 -0.07 0.09 -0.25 -0.02 0.10 0.20 0.04 -0.13 28 1 -0.06 -0.14 0.03 -0.20 0.12 0.05 0.14 0.04 -0.05 29 1 -0.16 0.15 -0.02 -0.34 -0.09 0.21 0.04 -0.03 -0.03 30 1 0.23 0.19 -0.32 -0.04 -0.08 -0.04 -0.25 0.05 0.26 19 20 21 A A A Frequencies -- 525.6057 550.1103 579.8133 Red. masses -- 4.2923 3.5820 3.9048 Frc consts -- 0.6987 0.6387 0.7734 IR Inten -- 45.6479 0.4247 7.9717 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.12 -0.04 -0.04 0.00 -0.06 -0.04 0.01 -0.07 2 6 0.11 0.10 -0.06 0.08 -0.06 -0.05 0.09 0.04 -0.02 3 6 -0.02 0.15 0.11 -0.13 0.05 -0.04 0.12 -0.05 0.26 4 6 -0.12 -0.08 0.25 -0.11 0.13 -0.10 -0.09 0.10 -0.14 5 7 -0.11 0.06 -0.06 -0.04 -0.03 0.18 0.02 -0.08 0.12 6 6 0.03 -0.15 -0.07 0.08 -0.07 0.01 0.03 -0.03 0.03 7 6 0.01 -0.00 -0.13 0.01 -0.02 0.03 0.00 -0.02 0.04 8 6 -0.04 0.06 -0.03 -0.03 0.03 -0.01 -0.02 0.01 -0.02 9 6 0.14 0.00 0.03 0.03 -0.05 -0.02 0.01 -0.01 -0.03 10 6 0.00 0.08 0.06 -0.02 0.03 -0.01 -0.00 0.02 -0.02 11 6 0.02 0.01 -0.02 0.02 -0.01 0.02 0.02 0.00 0.04 12 1 0.01 0.19 -0.08 -0.10 0.09 0.05 -0.06 0.05 0.07 13 1 -0.10 0.18 0.07 -0.13 0.13 -0.01 -0.08 0.06 -0.03 14 1 0.17 -0.04 0.04 0.03 -0.04 -0.01 -0.01 0.01 -0.00 15 1 -0.22 0.11 0.04 -0.12 0.16 -0.01 -0.05 0.09 -0.03 16 1 -0.06 0.10 -0.11 -0.08 0.09 0.05 -0.04 0.06 0.07 17 1 -0.32 0.27 0.30 -0.12 0.03 -0.05 0.03 0.02 0.31 18 6 -0.07 0.03 -0.03 0.16 0.08 -0.09 0.01 -0.14 0.01 19 6 -0.00 -0.02 -0.00 0.06 0.04 0.03 -0.06 -0.08 -0.13 20 6 0.04 -0.02 0.04 -0.06 0.01 0.08 -0.02 -0.03 -0.06 21 6 0.01 -0.06 0.06 0.13 -0.05 -0.04 -0.04 0.14 -0.03 22 6 0.01 -0.03 -0.02 -0.07 -0.06 0.03 0.02 0.08 0.04 23 6 -0.03 -0.05 -0.06 0.04 -0.02 -0.01 -0.01 0.01 -0.00 24 1 -0.01 -0.05 -0.06 -0.13 -0.08 0.15 -0.09 0.11 -0.15 25 1 0.04 0.06 -0.03 -0.32 -0.06 0.16 0.04 0.04 0.03 26 1 0.00 -0.06 0.07 0.13 -0.06 -0.06 -0.04 0.15 -0.01 27 1 0.08 -0.01 0.01 -0.33 0.02 0.15 0.07 -0.12 0.06 28 1 0.04 -0.11 -0.03 -0.14 -0.02 0.14 -0.06 -0.02 -0.13 29 1 -0.05 0.12 0.01 0.35 0.04 0.00 -0.31 -0.15 -0.16 30 1 0.30 0.08 -0.31 0.09 -0.37 -0.03 0.28 0.39 -0.33 22 23 24 A A A Frequencies -- 610.7114 636.6931 638.2127 Red. masses -- 4.3510 6.4789 6.2455 Frc consts -- 0.9561 1.5474 1.4988 IR Inten -- 129.6954 0.6002 4.0729 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.11 0.01 -0.01 0.01 -0.00 0.01 -0.03 0.00 2 6 -0.11 -0.02 0.13 -0.02 -0.01 -0.00 -0.01 -0.02 -0.03 3 6 -0.10 0.04 0.08 -0.01 -0.01 0.01 0.02 -0.02 -0.08 4 6 -0.11 -0.00 -0.06 -0.02 0.04 -0.09 0.05 -0.03 0.06 5 7 0.29 -0.16 -0.21 0.04 -0.04 -0.01 -0.07 0.06 0.03 6 6 -0.04 -0.07 0.02 0.01 0.01 -0.12 0.01 0.02 0.06 7 6 -0.02 -0.03 -0.01 0.15 0.15 -0.15 -0.08 -0.07 0.09 8 6 -0.02 -0.01 -0.07 0.18 0.15 0.22 -0.09 -0.08 -0.10 9 6 0.06 0.04 -0.02 0.00 -0.02 0.12 -0.02 -0.00 -0.06 10 6 0.02 0.03 0.01 -0.17 -0.16 0.20 0.09 0.08 -0.12 11 6 0.03 0.01 0.08 -0.16 -0.13 -0.17 0.08 0.07 0.07 12 1 0.02 0.06 0.07 -0.10 -0.04 -0.23 0.05 0.00 0.11 13 1 -0.07 0.01 -0.03 -0.09 -0.06 0.28 0.08 0.03 -0.15 14 1 0.05 0.06 0.03 -0.03 0.02 -0.26 0.00 -0.03 0.13 15 1 -0.07 0.00 -0.05 0.08 0.11 0.28 -0.01 -0.06 -0.14 16 1 0.01 0.05 0.03 0.03 0.10 -0.22 -0.02 -0.07 0.12 17 1 -0.44 0.14 0.30 0.02 -0.00 -0.02 0.09 -0.03 -0.13 18 6 0.01 0.03 -0.04 -0.02 -0.04 -0.06 -0.05 -0.05 -0.09 19 6 0.00 0.03 -0.02 -0.07 0.05 -0.13 -0.13 0.10 -0.20 20 6 -0.00 0.05 0.04 -0.00 0.16 0.05 0.01 0.30 0.08 21 6 0.04 -0.02 0.02 0.03 0.04 0.05 0.04 0.05 0.10 22 6 -0.00 -0.03 0.03 0.08 -0.05 0.15 0.15 -0.10 0.24 23 6 0.00 -0.05 -0.04 0.00 -0.15 -0.04 -0.01 -0.26 -0.05 24 1 -0.05 -0.06 0.01 -0.04 -0.10 -0.09 -0.04 -0.19 -0.16 25 1 -0.08 0.02 0.07 0.05 0.02 0.16 0.17 0.04 0.24 26 1 -0.01 -0.05 -0.01 -0.05 -0.06 -0.11 -0.08 -0.12 -0.21 27 1 -0.08 0.05 0.06 0.02 0.11 0.12 0.11 0.23 0.15 28 1 -0.05 -0.02 0.01 -0.07 -0.03 -0.13 -0.09 -0.03 -0.23 29 1 -0.35 0.16 0.44 -0.01 -0.02 -0.02 0.09 -0.04 -0.09 30 1 0.01 -0.13 -0.04 -0.04 0.00 0.03 -0.09 -0.02 0.08 25 26 27 A A A Frequencies -- 701.7805 707.1713 724.5332 Red. masses -- 1.8519 1.9102 1.5616 Frc consts -- 0.5374 0.5628 0.4830 IR Inten -- 41.8247 13.6332 23.3861 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.03 -0.04 2 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.03 3 6 0.01 -0.00 -0.02 -0.02 0.01 0.03 0.04 -0.01 -0.05 4 6 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.01 5 7 -0.01 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.02 0.02 6 6 0.08 -0.07 -0.01 0.00 -0.04 -0.00 0.05 0.05 0.00 7 6 -0.05 0.06 0.01 -0.02 0.01 -0.02 0.02 0.01 0.07 8 6 0.10 -0.11 -0.00 0.02 -0.03 -0.02 0.02 0.02 0.07 9 6 -0.06 0.05 0.01 0.00 0.03 0.00 -0.06 -0.05 -0.00 10 6 0.10 -0.10 -0.02 0.02 -0.03 0.02 0.01 0.02 -0.07 11 6 -0.05 0.06 -0.00 -0.02 0.01 0.02 0.01 0.02 -0.06 12 1 -0.33 0.37 0.03 -0.08 0.11 0.02 -0.01 -0.04 -0.03 13 1 -0.08 0.10 0.01 -0.05 0.01 0.01 0.10 0.05 -0.02 14 1 -0.40 0.42 0.04 -0.09 0.13 0.02 -0.03 -0.08 -0.01 15 1 -0.08 0.10 0.01 -0.05 0.01 -0.00 0.10 0.06 0.02 16 1 -0.34 0.37 0.03 -0.08 0.10 -0.00 -0.01 -0.04 0.03 17 1 -0.05 0.00 0.02 0.10 -0.02 -0.05 -0.29 0.06 0.17 18 6 0.02 0.01 -0.01 -0.08 -0.02 0.05 0.00 0.02 -0.01 19 6 -0.02 0.00 0.02 0.07 -0.00 -0.05 -0.01 0.02 0.03 20 6 0.03 0.01 -0.02 -0.13 -0.02 0.06 -0.03 0.02 0.03 21 6 -0.02 -0.01 0.01 0.07 0.02 -0.04 -0.02 -0.02 0.02 22 6 0.03 0.00 -0.02 -0.12 -0.01 0.07 -0.03 -0.01 0.00 23 6 -0.02 -0.00 0.01 0.07 0.01 -0.04 -0.02 0.00 0.00 24 1 -0.09 -0.01 0.05 0.40 0.05 -0.22 0.18 0.01 -0.07 25 1 -0.00 -0.00 -0.00 0.07 0.02 -0.04 0.22 0.03 -0.13 26 1 -0.11 -0.02 0.06 0.48 0.07 -0.25 0.30 0.01 -0.16 27 1 -0.01 0.01 -0.00 0.08 -0.01 -0.03 0.25 0.07 -0.16 28 1 -0.09 -0.01 0.06 0.40 0.04 -0.23 0.23 0.04 -0.10 29 1 -0.04 0.03 0.07 0.13 -0.09 -0.19 -0.30 0.16 0.37 30 1 0.04 -0.04 -0.04 -0.12 0.11 0.15 0.24 -0.17 -0.28 28 29 30 A A A Frequencies -- 755.8342 769.4551 788.6872 Red. masses -- 2.7472 1.7955 3.7703 Frc consts -- 0.9247 0.6263 1.3818 IR Inten -- 76.3668 26.6262 4.3500 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.06 0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.00 2 6 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 0.10 -0.03 3 6 -0.01 -0.01 -0.07 -0.01 0.00 -0.01 -0.11 0.13 -0.12 4 6 0.06 0.02 -0.07 0.03 -0.03 0.00 -0.04 -0.01 0.04 5 7 -0.03 0.05 0.07 0.00 -0.00 -0.00 0.02 -0.02 -0.04 6 6 -0.04 -0.08 -0.00 -0.13 0.13 0.01 0.02 -0.01 -0.00 7 6 -0.05 -0.01 -0.11 0.06 -0.07 -0.01 0.01 0.01 0.03 8 6 -0.04 -0.03 -0.12 -0.01 -0.00 -0.01 0.01 0.01 0.03 9 6 0.07 0.10 0.00 0.09 -0.09 -0.01 -0.03 -0.01 0.00 10 6 -0.04 -0.05 0.13 -0.00 0.00 0.01 0.01 0.02 -0.04 11 6 -0.05 -0.03 0.11 0.06 -0.07 0.00 0.00 0.02 -0.03 12 1 0.05 -0.01 0.07 -0.05 0.06 0.01 0.00 -0.00 -0.03 13 1 -0.08 -0.24 0.03 -0.38 0.41 0.04 0.09 0.01 -0.02 14 1 0.15 0.01 -0.02 -0.33 0.37 0.04 0.01 -0.06 0.00 15 1 -0.08 -0.22 -0.04 -0.39 0.41 0.03 0.08 0.00 0.01 16 1 0.04 0.01 -0.07 -0.06 0.07 0.01 -0.01 -0.00 0.02 17 1 -0.03 -0.02 -0.05 0.01 -0.01 -0.03 -0.25 0.15 -0.03 18 6 0.11 -0.00 -0.05 0.03 -0.00 -0.01 0.01 -0.06 0.03 19 6 -0.06 -0.02 0.03 -0.01 -0.01 0.00 -0.03 -0.13 -0.09 20 6 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 -0.04 -0.17 -0.11 21 6 -0.09 0.01 0.03 -0.02 0.01 0.01 -0.04 0.13 -0.07 22 6 0.02 -0.01 0.03 0.01 -0.00 0.01 0.10 -0.01 0.19 23 6 -0.04 -0.00 0.06 -0.01 0.00 0.02 0.10 0.02 0.17 24 1 0.06 0.02 -0.00 0.01 0.01 0.00 0.05 0.07 0.11 25 1 0.37 -0.01 -0.16 0.09 -0.01 -0.04 0.10 -0.29 0.19 26 1 0.32 0.05 -0.20 0.08 0.02 -0.05 -0.07 0.12 -0.06 27 1 0.38 0.02 -0.20 0.09 -0.00 -0.04 0.05 -0.30 0.08 28 1 0.09 0.02 -0.05 0.01 0.00 -0.01 -0.04 -0.02 -0.09 29 1 -0.05 0.13 0.19 0.03 0.03 0.01 0.30 0.36 0.21 30 1 0.19 -0.21 -0.22 0.01 -0.03 -0.01 -0.06 -0.29 0.10 31 32 33 A A A Frequencies -- 799.1779 849.7598 852.3006 Red. masses -- 2.0377 1.2506 1.2498 Frc consts -- 0.7668 0.5321 0.5349 IR Inten -- 4.5671 0.3270 0.4839 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.02 -0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.07 0.02 0.10 0.00 -0.00 -0.00 0.00 -0.00 0.01 4 6 -0.06 -0.00 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 7 0.04 -0.03 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.01 0.01 0.03 0.05 -0.05 -0.01 0.03 -0.03 -0.00 8 6 0.02 0.01 0.04 0.04 -0.04 -0.00 0.02 -0.03 -0.00 9 6 -0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.02 0.02 -0.05 -0.04 0.04 0.00 -0.02 0.03 0.00 11 6 0.01 0.02 -0.04 -0.04 0.05 0.01 -0.03 0.03 0.00 12 1 -0.01 0.01 -0.03 0.29 -0.32 -0.03 0.18 -0.20 -0.02 13 1 0.10 0.02 -0.02 0.27 -0.30 -0.03 0.17 -0.19 -0.02 14 1 0.01 -0.07 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 15 1 0.09 0.01 0.01 -0.26 0.29 0.03 -0.17 0.19 0.02 16 1 -0.00 -0.00 0.02 -0.30 0.32 0.03 -0.19 0.21 0.02 17 1 0.13 -0.05 -0.02 -0.01 0.00 0.00 -0.00 -0.01 0.01 18 6 0.17 0.02 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.04 -0.01 0.02 0.04 0.00 -0.02 -0.06 -0.01 0.03 20 6 0.01 -0.01 -0.00 0.03 0.00 -0.02 -0.05 -0.01 0.03 21 6 -0.09 -0.01 0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 0.01 -0.02 -0.03 -0.00 0.02 0.05 0.01 -0.03 23 6 -0.06 -0.01 0.01 -0.03 -0.00 0.02 0.05 0.01 -0.03 24 1 -0.06 -0.01 0.01 0.24 0.03 -0.12 -0.38 -0.05 0.19 25 1 0.32 0.07 -0.19 0.23 0.03 -0.12 -0.36 -0.04 0.19 26 1 0.36 0.05 -0.17 0.01 0.00 -0.01 -0.01 -0.00 0.01 27 1 0.29 0.02 -0.15 -0.22 -0.02 0.12 0.34 0.04 -0.19 28 1 -0.11 -0.02 0.05 -0.25 -0.03 0.13 0.38 0.04 -0.21 29 1 0.31 -0.16 -0.34 -0.02 0.01 0.02 0.03 -0.01 -0.04 30 1 -0.27 0.12 0.32 0.01 0.00 -0.01 -0.03 0.01 0.04 34 35 36 A A A Frequencies -- 923.8051 933.2906 962.6085 Red. masses -- 1.4604 1.4083 1.2548 Frc consts -- 0.7343 0.7227 0.6850 IR Inten -- 2.5078 2.0950 12.7212 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.03 2 6 0.01 0.00 0.01 0.00 -0.00 -0.00 0.05 -0.03 -0.09 3 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.01 0.01 0.03 4 6 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.04 0.01 -0.02 5 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 6 6 -0.00 0.00 0.00 0.05 -0.05 -0.00 0.02 0.02 -0.00 7 6 0.00 -0.00 -0.00 -0.07 0.08 0.01 0.00 -0.00 -0.01 8 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.02 9 6 -0.00 0.00 0.00 0.07 -0.07 -0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.02 11 6 0.00 -0.00 0.00 -0.07 0.07 0.01 -0.00 -0.00 0.02 12 1 -0.01 0.01 0.00 0.37 -0.41 -0.04 0.00 -0.01 0.02 13 1 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.04 -0.01 0.01 14 1 0.01 -0.01 -0.00 -0.39 0.42 0.04 0.00 0.00 -0.01 15 1 0.00 -0.01 -0.00 -0.05 0.06 0.01 -0.00 -0.04 -0.01 16 1 -0.01 0.01 0.00 0.38 -0.42 -0.04 -0.03 -0.00 -0.02 17 1 0.03 0.03 -0.04 0.00 0.01 0.00 -0.27 -0.02 0.22 18 6 -0.08 -0.01 0.04 -0.00 0.00 -0.00 0.00 -0.01 0.01 19 6 0.10 0.01 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.01 20 6 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 21 6 -0.09 -0.01 0.05 -0.00 -0.00 0.00 -0.01 0.01 0.00 22 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 23 6 0.09 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.01 24 1 -0.47 -0.05 0.24 -0.02 -0.00 0.01 -0.01 -0.02 -0.00 25 1 -0.05 -0.02 0.04 0.00 -0.00 0.00 -0.00 0.02 -0.01 26 1 0.50 0.05 -0.28 0.02 0.00 -0.01 0.02 0.02 0.00 27 1 0.06 0.01 -0.04 -0.00 -0.00 0.00 -0.03 -0.00 0.02 28 1 -0.50 -0.06 0.26 -0.01 -0.00 0.01 0.01 0.02 0.01 29 1 -0.09 0.01 0.04 -0.01 0.00 0.01 -0.21 0.27 0.38 30 1 0.04 0.03 -0.04 -0.01 0.01 0.01 -0.45 0.19 0.59 37 38 39 A A A Frequencies -- 977.6543 980.5507 987.4728 Red. masses -- 1.3669 1.3727 1.2897 Frc consts -- 0.7698 0.7776 0.7410 IR Inten -- 0.2395 0.0628 2.7874 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 2 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.07 -0.05 -0.02 3 6 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.09 0.02 0.02 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.02 5 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 6 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 0.00 7 6 0.00 -0.00 -0.00 -0.06 0.06 0.01 0.01 -0.01 0.00 8 6 -0.00 0.00 0.00 0.07 -0.07 -0.01 -0.00 0.01 0.01 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 -0.06 0.07 0.01 0.02 -0.00 -0.02 11 6 -0.00 0.00 -0.00 0.06 -0.07 -0.01 -0.01 0.01 -0.01 12 1 0.01 -0.00 -0.00 -0.31 0.34 0.03 0.06 -0.06 -0.02 13 1 -0.00 0.01 0.00 0.33 -0.35 -0.03 -0.04 0.10 -0.00 14 1 -0.00 0.00 0.00 0.04 -0.04 -0.00 0.01 -0.01 0.02 15 1 0.01 -0.01 0.00 -0.36 0.40 0.04 0.06 -0.05 0.00 16 1 0.00 0.01 0.00 0.30 -0.33 -0.03 -0.04 0.09 0.03 17 1 0.10 0.01 -0.08 0.10 0.01 -0.08 0.56 0.05 -0.43 18 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 19 6 0.08 0.01 -0.03 -0.00 -0.00 0.00 -0.02 -0.00 0.01 20 6 -0.09 -0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 21 6 0.02 0.01 -0.02 0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 0.07 0.01 -0.03 -0.00 -0.00 0.01 -0.02 -0.01 0.04 23 6 -0.07 -0.01 0.04 0.00 0.00 0.00 0.03 0.02 0.00 24 1 0.40 0.04 -0.20 -0.01 0.00 0.01 -0.12 0.01 0.07 25 1 -0.34 -0.04 0.18 0.02 -0.00 -0.01 0.20 -0.01 -0.07 26 1 -0.15 -0.01 0.08 -0.01 -0.00 0.00 -0.12 -0.03 0.04 27 1 0.52 0.06 -0.28 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 28 1 -0.39 -0.04 0.22 0.01 -0.00 -0.01 0.08 -0.00 -0.04 29 1 -0.10 0.03 0.08 -0.10 0.03 0.08 -0.46 0.06 0.28 30 1 0.00 0.05 0.01 -0.01 0.05 0.02 0.06 0.22 -0.03 40 41 42 A A A Frequencies -- 996.2841 1002.6128 1017.4435 Red. masses -- 1.2940 1.3086 5.7325 Frc consts -- 0.7567 0.7751 3.4964 IR Inten -- 0.5970 0.0778 0.5100 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 2 6 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.01 3 6 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 4 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 -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 6 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.00 7 6 -0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.07 -0.08 0.17 8 6 -0.00 -0.00 -0.00 -0.05 0.06 0.01 -0.00 0.00 0.01 9 6 0.00 -0.00 -0.00 0.07 -0.07 -0.01 0.16 0.14 0.00 10 6 -0.01 0.00 0.00 -0.06 0.07 0.00 0.00 0.00 -0.01 11 6 0.00 -0.00 0.00 0.03 -0.03 -0.00 -0.09 -0.06 -0.18 12 1 -0.01 0.01 0.01 -0.19 0.20 0.02 -0.08 -0.07 -0.19 13 1 0.01 -0.03 0.00 0.36 -0.39 -0.04 -0.01 0.00 -0.03 14 1 -0.02 0.02 -0.00 -0.39 0.42 0.04 0.16 0.15 0.01 15 1 0.00 -0.01 -0.00 0.32 -0.36 -0.03 -0.00 -0.02 0.03 16 1 0.00 -0.01 -0.01 -0.16 0.17 0.02 -0.07 -0.05 0.19 17 1 -0.14 -0.02 0.11 0.03 0.00 -0.02 0.10 -0.15 -0.06 18 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 0.03 19 6 0.02 0.00 -0.02 -0.00 0.00 0.00 0.15 -0.01 0.27 20 6 -0.06 -0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 21 6 0.08 0.01 -0.04 -0.00 -0.00 0.00 -0.09 0.28 -0.11 22 6 -0.09 -0.01 0.04 0.00 0.00 0.00 -0.00 -0.00 0.01 23 6 0.05 0.01 -0.03 -0.00 0.00 0.00 -0.05 -0.27 -0.18 24 1 -0.32 -0.04 0.15 0.01 0.00 -0.00 -0.14 -0.26 -0.19 25 1 0.49 0.07 -0.27 -0.01 -0.00 0.01 0.03 0.00 -0.02 26 1 -0.44 -0.05 0.24 0.01 -0.00 -0.01 -0.09 0.30 -0.11 27 1 0.37 0.05 -0.20 -0.01 -0.00 0.01 -0.00 -0.01 0.01 28 1 -0.18 -0.02 0.09 0.01 0.00 -0.01 0.16 0.04 0.28 29 1 0.11 -0.00 -0.06 -0.02 0.00 0.01 0.07 0.13 0.09 30 1 -0.03 -0.06 0.02 0.01 0.01 -0.00 0.05 -0.14 -0.07 43 44 45 A A A Frequencies -- 1018.0052 1045.7726 1047.6823 Red. masses -- 5.9746 2.2795 2.2506 Frc consts -- 3.6480 1.4688 1.4555 IR Inten -- 0.0472 5.2612 4.8264 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.00 2 6 -0.00 0.02 0.00 0.01 -0.06 0.04 0.01 -0.02 0.01 3 6 -0.01 0.01 0.00 0.00 0.02 -0.03 0.01 0.00 -0.01 4 6 -0.01 -0.00 0.01 0.01 0.01 0.00 0.01 -0.01 -0.02 5 7 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 6 6 0.01 0.01 -0.00 0.03 0.03 -0.00 -0.02 -0.01 -0.00 7 6 0.11 0.13 -0.27 0.01 0.00 0.05 -0.03 -0.02 -0.08 8 6 0.01 0.01 0.01 -0.02 -0.01 -0.10 0.03 0.01 0.17 9 6 -0.25 -0.23 -0.00 -0.03 -0.03 -0.00 0.07 0.07 -0.00 10 6 0.01 0.01 -0.01 -0.01 -0.02 0.10 0.01 0.03 -0.17 11 6 0.13 0.09 0.28 0.01 0.01 -0.04 -0.02 -0.03 0.08 12 1 0.14 0.09 0.29 0.09 0.10 -0.11 -0.20 -0.20 0.23 13 1 0.03 0.02 0.02 0.09 0.06 0.18 -0.22 -0.16 -0.35 14 1 -0.26 -0.24 -0.00 -0.04 -0.03 -0.01 0.09 0.07 -0.02 15 1 0.03 0.03 -0.02 0.08 0.09 -0.18 -0.17 -0.18 0.34 16 1 0.11 0.11 -0.29 0.09 0.07 0.11 -0.24 -0.20 -0.24 17 1 0.13 -0.06 -0.09 -0.19 0.26 0.08 -0.11 0.08 0.06 18 6 -0.00 -0.01 0.01 -0.02 0.04 -0.05 -0.01 0.02 -0.01 19 6 0.10 -0.01 0.18 0.03 0.05 0.07 0.01 0.03 0.03 20 6 -0.00 -0.02 -0.01 -0.05 -0.10 -0.11 -0.03 -0.05 -0.06 21 6 -0.06 0.18 -0.08 0.02 -0.07 0.01 0.01 -0.05 0.01 22 6 0.01 -0.00 0.02 0.08 0.04 0.16 0.04 0.03 0.08 23 6 -0.03 -0.17 -0.11 -0.03 0.00 -0.05 -0.02 0.00 -0.03 24 1 -0.10 -0.16 -0.12 -0.13 0.14 -0.24 -0.08 0.09 -0.15 25 1 0.03 -0.01 -0.00 0.07 0.26 0.18 0.03 0.18 0.10 26 1 -0.06 0.19 -0.08 -0.01 -0.11 -0.03 0.00 -0.06 0.00 27 1 -0.01 -0.01 0.00 -0.18 0.05 -0.33 -0.11 0.03 -0.19 28 1 0.12 0.02 0.18 0.02 0.26 0.08 -0.00 0.17 0.04 29 1 0.02 0.04 0.02 -0.12 -0.28 -0.22 -0.04 -0.09 -0.07 30 1 0.07 -0.07 -0.10 -0.01 0.25 0.03 -0.03 0.10 0.04 46 47 48 A A A Frequencies -- 1058.8413 1101.8607 1105.9714 Red. masses -- 1.4774 1.6250 1.6516 Frc consts -- 0.9759 1.1624 1.1903 IR Inten -- 0.9053 9.1060 8.5984 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 -0.02 -0.02 -0.01 2 6 0.03 -0.07 0.06 -0.00 -0.00 0.00 -0.00 -0.05 0.02 3 6 -0.02 0.03 -0.06 0.00 0.00 -0.00 0.00 0.02 -0.02 4 6 0.02 0.01 -0.01 0.01 0.02 -0.01 0.01 0.01 0.01 5 7 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 6 6 0.02 0.02 -0.00 0.02 0.02 0.06 0.03 0.03 0.00 7 6 -0.01 -0.01 -0.00 0.08 0.07 -0.05 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.01 -0.05 -0.04 -0.06 -0.01 -0.01 -0.01 9 6 0.01 0.01 -0.00 0.01 -0.00 0.09 0.01 0.01 0.00 10 6 -0.01 -0.01 -0.00 0.03 0.04 -0.06 -0.01 -0.01 0.01 11 6 -0.00 -0.00 0.01 -0.08 -0.07 -0.04 -0.00 -0.00 0.00 12 1 -0.03 -0.02 0.03 -0.35 -0.34 0.17 -0.03 -0.03 0.03 13 1 -0.05 -0.04 -0.03 0.17 0.16 0.04 -0.03 -0.03 -0.01 14 1 0.01 0.01 -0.02 0.03 -0.03 0.56 0.01 0.01 0.01 15 1 -0.03 -0.02 0.03 -0.23 -0.22 0.07 -0.03 -0.03 0.01 16 1 -0.06 -0.05 -0.04 0.32 0.28 0.12 -0.03 -0.03 -0.03 17 1 -0.26 0.42 0.07 -0.02 0.01 0.02 0.00 0.09 -0.03 18 6 -0.01 0.02 -0.06 -0.00 -0.00 -0.00 0.00 0.08 0.01 19 6 0.02 -0.04 0.03 0.00 -0.00 0.00 -0.05 0.07 -0.07 20 6 0.03 0.04 0.06 0.00 0.00 0.00 -0.00 -0.10 -0.02 21 6 -0.04 0.06 -0.06 -0.00 -0.00 -0.00 0.03 0.06 0.06 22 6 -0.00 -0.04 -0.01 0.00 -0.00 0.00 -0.03 0.01 -0.05 23 6 0.02 0.02 0.05 -0.00 0.00 0.00 0.02 -0.11 0.01 24 1 0.08 -0.05 0.14 -0.00 0.01 -0.01 0.19 -0.34 0.34 25 1 0.03 -0.33 -0.04 0.00 -0.01 0.00 -0.03 0.15 -0.05 26 1 -0.10 0.01 -0.15 -0.01 -0.01 -0.02 0.20 0.28 0.44 27 1 0.09 -0.02 0.14 -0.00 0.01 -0.01 0.13 -0.25 0.18 28 1 0.05 -0.28 0.02 0.01 -0.02 0.00 -0.07 0.39 -0.06 29 1 -0.19 -0.36 -0.27 0.01 -0.01 -0.01 -0.13 -0.15 -0.07 30 1 -0.01 0.40 0.05 -0.00 0.00 -0.00 0.03 0.05 -0.04 49 50 51 A A A Frequencies -- 1136.8735 1182.6462 1185.6727 Red. masses -- 3.3931 1.1330 1.1375 Frc consts -- 2.5839 0.9336 0.9422 IR Inten -- 33.5059 0.0856 0.0917 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 -0.12 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.04 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.09 0.09 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.08 -0.01 -0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.25 0.22 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 8 6 -0.07 -0.05 -0.06 0.00 0.00 -0.00 0.03 0.03 -0.03 9 6 0.05 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.07 10 6 -0.07 -0.07 0.08 -0.00 -0.00 -0.00 -0.03 -0.03 -0.03 11 6 0.01 0.01 0.03 0.00 0.00 -0.00 0.01 0.01 -0.01 12 1 -0.14 -0.17 0.18 0.00 0.00 -0.00 0.10 0.11 -0.09 13 1 -0.26 -0.23 -0.06 -0.01 -0.01 -0.00 -0.32 -0.27 -0.24 14 1 0.04 0.05 -0.08 0.00 -0.00 0.01 0.03 -0.04 0.67 15 1 -0.17 -0.17 0.02 0.01 0.00 -0.00 0.31 0.30 -0.25 16 1 -0.34 -0.26 -0.26 -0.00 -0.00 -0.00 -0.12 -0.10 -0.09 17 1 0.30 -0.13 -0.15 -0.01 0.01 0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.01 -0.03 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 20 6 -0.00 0.02 0.00 -0.03 0.03 -0.04 0.00 0.00 0.00 21 6 -0.01 -0.01 -0.01 0.03 0.03 0.06 -0.00 -0.00 -0.00 22 6 0.01 -0.01 0.01 0.00 -0.05 -0.00 -0.00 0.00 -0.00 23 6 -0.01 0.03 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 24 1 -0.06 0.08 -0.09 -0.07 0.09 -0.12 0.00 -0.00 0.00 25 1 0.01 -0.05 0.01 0.03 -0.47 -0.03 -0.00 0.01 -0.00 26 1 -0.04 -0.06 -0.11 0.25 0.31 0.53 -0.00 -0.01 -0.01 27 1 -0.02 0.04 -0.03 -0.23 0.27 -0.37 0.00 -0.00 0.01 28 1 0.03 -0.15 -0.01 0.01 -0.19 -0.02 -0.00 0.01 0.00 29 1 0.07 0.08 0.05 -0.00 -0.01 -0.01 0.00 0.00 -0.00 30 1 0.07 -0.20 -0.13 -0.00 0.01 0.01 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 1204.0634 1205.3780 1211.9646 Red. masses -- 1.1589 1.2091 2.3670 Frc consts -- 0.9899 1.0350 2.0484 IR Inten -- 0.5770 0.5456 3.5784 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.00 2 6 0.01 0.01 0.00 0.01 0.01 0.01 -0.04 -0.05 -0.02 3 6 -0.01 -0.00 -0.01 -0.02 0.00 -0.02 0.09 0.00 0.09 4 6 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.02 -0.01 -0.02 5 7 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 6 6 -0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 -0.01 7 6 -0.04 -0.03 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 8 6 0.03 0.03 -0.03 -0.01 -0.01 0.01 0.01 0.01 0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.04 0.03 0.03 -0.01 -0.01 -0.01 0.01 0.01 -0.00 11 6 -0.04 -0.04 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 12 1 -0.30 -0.30 0.24 0.09 0.08 -0.07 -0.01 -0.01 0.01 13 1 0.33 0.27 0.24 -0.10 -0.08 -0.07 0.03 0.02 0.01 14 1 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 15 1 0.29 0.28 -0.23 -0.10 -0.09 0.07 0.04 0.04 -0.02 16 1 -0.32 -0.26 -0.24 0.09 0.07 0.06 0.01 0.01 0.01 17 1 -0.01 0.03 -0.02 -0.03 0.12 -0.03 0.12 -0.38 0.12 18 6 0.01 -0.03 0.01 0.02 -0.08 0.02 -0.06 0.25 -0.05 19 6 -0.00 0.01 0.00 -0.00 0.05 0.01 -0.01 0.02 -0.02 20 6 0.01 0.00 0.01 0.02 -0.00 0.04 0.01 -0.09 -0.01 21 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.01 22 6 -0.00 -0.01 -0.01 -0.01 -0.04 -0.02 0.05 -0.07 0.07 23 6 -0.00 0.00 -0.01 -0.02 0.02 -0.03 -0.04 0.06 -0.07 24 1 -0.06 0.07 -0.10 -0.22 0.26 -0.36 -0.08 0.13 -0.16 25 1 0.00 -0.10 -0.02 0.02 -0.40 -0.05 0.08 -0.51 0.05 26 1 0.01 0.00 0.02 0.02 0.01 0.04 -0.04 -0.03 -0.09 27 1 0.04 -0.04 0.07 0.17 -0.17 0.27 0.21 -0.33 0.31 28 1 -0.01 0.17 0.01 -0.04 0.58 0.04 -0.00 -0.22 -0.04 29 1 0.01 0.01 0.00 0.03 0.01 -0.00 -0.05 -0.04 0.02 30 1 0.01 0.03 -0.00 0.01 0.06 -0.01 -0.07 -0.25 0.04 55 56 57 A A A Frequencies -- 1276.0540 1308.4218 1319.9351 Red. masses -- 1.5161 4.4808 4.4929 Frc consts -- 1.4545 4.5196 4.6119 IR Inten -- 8.6996 6.6876 0.8692 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.00 -0.01 -0.03 -0.03 -0.00 -0.00 -0.01 -0.01 2 6 -0.10 -0.07 -0.08 -0.01 -0.01 -0.01 -0.02 -0.07 0.01 3 6 0.09 0.06 0.08 0.02 0.00 0.01 -0.01 0.11 -0.05 4 6 0.02 -0.00 -0.01 0.03 0.02 -0.02 0.02 0.00 -0.00 5 7 -0.01 0.01 0.01 0.02 0.02 0.00 0.00 0.01 0.01 6 6 -0.01 -0.01 -0.02 -0.01 -0.04 0.37 -0.01 -0.01 0.01 7 6 0.00 -0.00 0.00 -0.11 -0.09 -0.13 -0.01 -0.01 -0.00 8 6 -0.00 -0.00 0.01 0.12 0.12 -0.11 0.01 0.01 0.00 9 6 -0.00 0.00 -0.00 0.01 -0.01 0.16 -0.00 -0.00 0.01 10 6 0.01 0.01 0.00 -0.12 -0.10 -0.12 -0.00 -0.00 -0.01 11 6 -0.01 -0.01 0.01 0.10 0.10 -0.12 0.00 0.00 -0.00 12 1 -0.01 -0.01 0.01 0.19 0.20 -0.21 0.01 0.01 -0.01 13 1 -0.00 -0.00 -0.01 0.31 0.26 0.20 0.02 0.02 0.01 14 1 0.00 -0.00 0.01 -0.01 0.01 -0.26 -0.00 0.00 -0.01 15 1 0.04 0.03 -0.02 -0.26 -0.26 0.19 0.00 0.00 0.00 16 1 0.02 0.03 0.03 -0.19 -0.16 -0.20 0.01 0.01 0.01 17 1 0.23 0.78 -0.08 0.02 0.09 0.00 -0.02 0.31 -0.06 18 6 -0.01 -0.04 -0.02 -0.01 -0.00 -0.01 0.15 0.08 0.29 19 6 0.01 0.01 0.01 0.00 0.01 0.00 0.00 -0.20 -0.04 20 6 0.01 -0.00 0.02 0.00 -0.01 0.01 -0.09 0.11 -0.15 21 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.07 0.08 0.14 22 6 -0.00 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.19 -0.05 23 6 0.01 -0.00 0.02 0.00 0.00 0.00 -0.07 0.06 -0.13 24 1 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.13 0.12 -0.22 25 1 -0.00 -0.03 -0.00 0.00 -0.03 0.00 -0.07 0.50 -0.00 26 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.09 -0.12 -0.19 27 1 -0.04 0.06 -0.06 -0.01 0.01 -0.01 0.15 -0.16 0.23 28 1 0.00 0.05 0.02 0.00 0.00 0.00 0.00 -0.10 -0.03 29 1 -0.04 0.00 0.01 -0.01 -0.00 -0.00 -0.16 -0.18 -0.08 30 1 -0.16 -0.49 0.02 -0.03 -0.07 0.01 -0.03 -0.06 0.01 58 59 60 A A A Frequencies -- 1357.3035 1361.1900 1374.9311 Red. masses -- 1.5044 1.5221 5.8192 Frc consts -- 1.6329 1.6616 6.4815 IR Inten -- 2.0828 0.7704 155.2749 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.00 0.01 0.01 0.00 0.24 0.22 0.03 2 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.00 -0.02 3 6 -0.00 -0.00 -0.00 0.00 -0.04 0.02 -0.00 -0.04 0.01 4 6 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.21 -0.23 -0.05 5 7 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.23 -0.18 -0.01 6 6 0.01 0.01 -0.06 0.01 0.01 0.00 0.16 0.16 0.05 7 6 -0.08 -0.07 -0.03 0.00 0.00 0.00 0.06 0.05 0.05 8 6 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.09 9 6 0.00 -0.01 0.11 -0.00 -0.00 0.00 -0.01 -0.01 0.01 10 6 -0.03 -0.03 0.00 -0.00 -0.00 0.00 -0.05 -0.05 0.04 11 6 0.08 0.08 -0.03 0.00 0.00 -0.00 0.06 0.06 -0.05 12 1 -0.37 -0.36 0.33 -0.02 -0.02 0.02 -0.14 -0.14 0.12 13 1 -0.19 -0.17 -0.12 -0.01 -0.01 -0.00 -0.12 -0.11 -0.01 14 1 -0.02 0.02 -0.33 -0.00 -0.00 -0.00 -0.01 -0.02 0.07 15 1 0.16 0.16 -0.11 -0.01 -0.01 0.00 -0.31 -0.29 0.14 16 1 0.36 0.30 0.31 -0.01 -0.01 -0.01 -0.29 -0.22 -0.21 17 1 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.02 0.23 -0.01 18 6 0.00 -0.00 0.00 -0.03 -0.00 -0.06 0.01 0.03 0.02 19 6 -0.00 0.00 -0.00 0.02 -0.10 0.01 -0.00 0.02 0.00 20 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.04 0.05 0.09 -0.01 -0.01 -0.01 22 6 -0.00 0.00 -0.00 0.01 -0.03 0.02 0.00 -0.02 -0.00 23 6 0.00 -0.00 0.00 -0.05 0.08 -0.07 0.01 -0.01 0.01 24 1 -0.01 0.01 -0.01 0.27 -0.30 0.46 -0.06 0.08 -0.11 25 1 -0.00 0.01 -0.00 0.04 -0.30 0.00 -0.01 0.12 0.01 26 1 0.00 0.00 0.01 -0.12 -0.16 -0.26 0.04 0.05 0.08 27 1 0.00 -0.00 0.01 -0.11 0.14 -0.18 0.06 -0.08 0.09 28 1 0.00 -0.01 -0.00 -0.03 0.55 0.06 0.01 -0.15 -0.01 29 1 0.00 -0.00 -0.00 0.05 0.05 0.02 0.02 0.05 0.04 30 1 0.00 0.01 0.00 0.00 0.00 0.01 -0.04 0.01 0.04 61 62 63 A A A Frequencies -- 1435.3632 1477.7620 1485.4189 Red. masses -- 1.5786 2.1338 1.8779 Frc consts -- 1.9163 2.7454 2.4413 IR Inten -- 19.5672 7.4114 3.4911 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 2 6 0.02 -0.02 0.02 -0.00 -0.01 0.00 0.03 0.05 0.01 3 6 0.01 0.18 -0.03 -0.00 -0.00 0.00 0.01 0.03 0.01 4 6 -0.01 -0.02 -0.01 0.01 0.01 0.02 -0.00 0.00 0.00 5 7 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 6 6 0.01 0.01 0.00 -0.00 0.01 -0.15 0.00 0.00 -0.01 7 6 0.00 0.00 0.01 -0.07 -0.06 0.06 -0.00 -0.00 0.00 8 6 0.00 0.00 -0.01 0.11 0.10 -0.01 0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.10 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.12 -0.10 -0.02 -0.00 -0.00 -0.00 11 6 0.01 0.00 -0.00 0.06 0.05 0.07 0.00 0.00 0.00 12 1 -0.01 -0.01 0.01 -0.02 -0.04 0.16 -0.00 -0.00 0.01 13 1 -0.00 -0.00 0.00 0.30 0.24 0.31 0.01 0.01 0.01 14 1 -0.00 -0.00 0.02 0.03 -0.03 0.62 0.00 -0.00 0.02 15 1 -0.02 -0.02 0.02 -0.23 -0.24 0.28 -0.01 -0.01 0.01 16 1 -0.02 -0.01 -0.01 0.08 0.06 0.19 0.00 0.00 0.01 17 1 -0.01 -0.48 0.06 0.00 0.00 -0.00 0.00 -0.21 0.03 18 6 0.02 -0.04 0.03 0.00 0.00 0.00 -0.05 -0.07 -0.10 19 6 -0.01 -0.02 -0.03 -0.00 0.00 -0.00 0.04 -0.05 0.07 20 6 0.03 -0.03 0.05 0.00 -0.00 0.00 -0.04 0.11 -0.05 21 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.04 -0.05 -0.08 22 6 -0.02 0.06 -0.02 -0.00 0.00 -0.00 0.04 -0.10 0.05 23 6 0.01 -0.04 0.01 0.00 -0.00 0.00 -0.01 0.09 0.01 24 1 -0.03 0.01 -0.06 -0.00 -0.00 -0.00 0.09 -0.00 0.15 25 1 -0.00 -0.14 -0.04 -0.00 -0.01 -0.00 0.01 0.34 0.09 26 1 -0.08 -0.09 -0.17 -0.01 -0.01 -0.01 0.20 0.25 0.43 27 1 -0.13 0.16 -0.21 -0.01 0.00 -0.01 0.18 -0.13 0.30 28 1 -0.03 0.14 -0.02 -0.00 -0.00 -0.00 0.03 0.16 0.09 29 1 -0.46 -0.34 -0.22 0.04 0.02 0.02 -0.29 -0.16 -0.16 30 1 -0.05 -0.38 0.14 0.01 0.05 -0.02 -0.05 -0.33 0.14 64 65 66 A A A Frequencies -- 1526.9308 1529.9161 1562.8736 Red. masses -- 2.2244 2.0914 2.2274 Frc consts -- 3.0556 2.8842 3.2055 IR Inten -- 2.2475 15.0648 2.9315 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.02 -0.00 0.00 0.00 0.00 0.02 0.01 -0.00 2 6 0.00 0.00 0.00 0.03 0.05 0.00 -0.10 -0.18 -0.00 3 6 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 0.05 0.20 0.01 4 6 0.03 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 5 7 0.03 0.03 0.01 -0.00 -0.01 -0.00 -0.02 -0.01 0.01 6 6 -0.11 -0.10 -0.01 0.02 0.02 -0.00 0.00 0.00 0.00 7 6 0.05 0.04 0.09 -0.01 -0.01 -0.02 0.00 0.00 0.00 8 6 0.07 0.08 -0.09 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 9 6 -0.07 -0.06 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 10 6 0.08 0.06 0.11 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 11 6 0.05 0.06 -0.10 -0.01 -0.01 0.02 -0.00 -0.00 0.00 12 1 -0.31 -0.30 0.19 0.05 0.05 -0.03 0.01 0.01 -0.01 13 1 -0.32 -0.27 -0.18 0.05 0.05 0.03 0.00 0.00 -0.01 14 1 -0.08 -0.08 0.06 0.01 0.01 -0.00 -0.00 0.00 -0.03 15 1 -0.31 -0.30 0.20 0.05 0.05 -0.03 0.00 0.00 -0.01 16 1 -0.30 -0.27 -0.17 0.05 0.05 0.03 -0.01 -0.01 -0.01 17 1 -0.00 0.02 -0.00 -0.03 0.09 -0.03 0.06 -0.31 0.06 18 6 0.01 -0.02 0.01 0.05 -0.10 0.06 0.01 -0.07 0.01 19 6 0.00 0.02 0.01 0.01 0.11 0.04 0.01 -0.03 0.02 20 6 -0.01 0.01 -0.02 -0.06 0.03 -0.11 -0.01 0.05 -0.01 21 6 0.01 -0.01 0.01 0.04 -0.08 0.05 -0.02 -0.06 -0.05 22 6 0.00 0.02 0.01 -0.00 0.15 0.03 0.02 0.04 0.04 23 6 -0.01 0.00 -0.02 -0.05 0.00 -0.10 -0.02 0.03 -0.04 24 1 0.03 -0.05 0.05 0.16 -0.27 0.25 0.08 -0.13 0.18 25 1 0.01 -0.08 0.00 0.05 -0.48 -0.00 0.03 -0.07 0.04 26 1 0.00 -0.02 0.00 0.01 -0.13 -0.01 0.08 0.06 0.16 27 1 0.03 -0.05 0.05 0.18 -0.26 0.27 0.06 -0.03 0.11 28 1 0.01 -0.08 0.00 0.06 -0.45 0.01 0.01 0.04 0.03 29 1 -0.01 -0.01 -0.01 -0.17 -0.07 -0.10 0.44 0.14 0.26 30 1 -0.00 -0.02 0.00 -0.01 -0.17 0.08 0.05 0.54 -0.30 67 68 69 A A A Frequencies -- 1609.1899 1619.2833 1634.7136 Red. masses -- 4.9629 5.1222 5.2946 Frc consts -- 7.5718 7.9132 8.3362 IR Inten -- 2.7102 2.0258 1.0379 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.00 2 6 0.00 0.01 0.00 -0.03 -0.05 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.01 0.00 0.03 0.09 0.03 0.00 -0.00 -0.00 4 6 0.01 0.01 0.02 0.00 -0.00 -0.00 0.02 0.02 0.00 5 7 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 6 6 -0.01 0.01 -0.24 -0.00 -0.00 0.01 -0.14 -0.13 -0.03 7 6 0.07 0.05 0.17 0.00 0.00 -0.00 0.22 0.19 0.09 8 6 0.05 0.07 -0.22 -0.00 -0.01 0.01 -0.20 -0.18 0.05 9 6 -0.00 -0.03 0.36 0.00 0.00 -0.01 0.11 0.09 0.03 10 6 -0.02 0.00 -0.19 -0.00 -0.00 0.00 -0.21 -0.18 -0.09 11 6 -0.09 -0.09 0.17 0.00 0.01 -0.01 0.20 0.18 -0.05 12 1 0.23 0.21 -0.08 -0.01 -0.01 0.00 -0.18 -0.18 0.26 13 1 0.12 0.12 -0.10 -0.00 -0.00 0.01 0.23 0.18 0.25 14 1 -0.04 0.01 -0.56 0.00 0.00 0.01 0.12 0.11 -0.04 15 1 -0.21 -0.19 -0.03 0.01 0.01 -0.00 0.17 0.18 -0.25 16 1 -0.24 -0.21 -0.05 -0.00 0.00 -0.00 -0.25 -0.20 -0.27 17 1 0.01 0.00 -0.01 0.04 -0.27 0.05 -0.00 0.01 -0.00 18 6 -0.00 -0.00 -0.01 -0.10 -0.15 -0.22 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.04 0.17 0.11 -0.00 -0.01 -0.00 20 6 -0.00 -0.00 -0.01 -0.10 -0.03 -0.18 0.00 0.00 0.00 21 6 0.01 0.01 0.01 0.13 0.16 0.27 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.01 -0.05 -0.14 -0.13 0.00 0.00 0.00 23 6 0.00 -0.00 0.01 0.09 0.01 0.17 0.00 -0.00 -0.00 24 1 -0.01 0.01 -0.01 -0.09 0.23 -0.13 -0.00 -0.00 -0.00 25 1 -0.00 0.00 -0.01 -0.09 0.18 -0.12 0.00 -0.01 0.00 26 1 -0.01 -0.01 -0.02 -0.18 -0.23 -0.38 0.00 0.00 0.01 27 1 0.00 -0.01 0.00 0.06 -0.24 0.07 0.00 0.00 0.00 28 1 0.00 -0.01 0.00 0.08 -0.29 0.08 -0.00 0.01 -0.00 29 1 -0.01 -0.00 -0.01 0.10 0.02 0.05 -0.00 0.00 -0.00 30 1 0.00 -0.02 0.01 -0.01 0.10 -0.06 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 1639.9896 1940.8447 3140.8397 Red. masses -- 5.3135 12.8881 1.0859 Frc consts -- 8.4200 28.6036 6.3117 IR Inten -- 11.4955 98.5417 4.5662 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.00 0.11 0.06 -0.01 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.01 0.01 3 6 -0.01 0.03 -0.02 -0.01 -0.00 0.00 -0.05 -0.01 -0.07 4 6 -0.01 -0.00 0.00 0.34 0.60 0.26 0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 -0.33 -0.52 -0.21 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.09 -0.07 0.02 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -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 -0.01 -0.01 -0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 12 1 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 13 1 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 16 1 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.03 17 1 -0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.55 0.08 0.80 18 6 0.06 -0.18 0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.06 0.28 -0.05 -0.00 0.00 -0.00 0.01 -0.00 0.01 20 6 0.11 -0.20 0.16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.04 0.12 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 0.06 -0.27 0.05 0.00 0.00 0.00 0.00 -0.00 0.00 23 6 -0.12 0.22 -0.17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.20 -0.15 0.35 0.00 -0.00 0.00 0.00 0.02 0.01 25 1 0.01 0.34 0.10 0.00 -0.00 0.00 -0.00 0.00 -0.01 26 1 -0.04 0.14 -0.05 0.00 0.00 0.00 0.00 -0.01 0.01 27 1 -0.17 0.11 -0.28 -0.00 0.00 -0.00 0.01 0.03 0.02 28 1 -0.01 -0.39 -0.09 -0.00 -0.00 -0.00 -0.06 0.01 -0.12 29 1 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.03 0.11 -0.09 30 1 0.01 -0.00 -0.01 0.01 -0.01 0.00 0.03 0.00 0.02 73 74 75 A A A Frequencies -- 3154.0214 3159.9148 3165.0753 Red. masses -- 1.0859 1.0859 1.0604 Frc consts -- 6.3644 6.3885 6.2587 IR Inten -- 8.0077 0.2393 3.3033 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.04 -0.05 0.00 3 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 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 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 15 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 16 1 0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.01 17 1 0.07 0.01 0.10 -0.03 -0.00 -0.04 -0.06 -0.01 -0.08 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.03 0.00 -0.06 0.02 -0.00 0.03 -0.01 -0.00 -0.01 20 6 0.01 0.04 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 21 6 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.00 0.01 -0.01 22 6 -0.01 0.00 -0.02 -0.03 0.00 -0.05 0.01 -0.00 0.01 23 6 0.00 0.01 0.01 0.01 0.03 0.02 0.00 0.01 0.00 24 1 -0.02 -0.10 -0.06 -0.08 -0.42 -0.26 -0.01 -0.08 -0.05 25 1 0.12 -0.00 0.22 0.31 -0.01 0.58 -0.06 0.00 -0.12 26 1 -0.09 0.25 -0.11 -0.10 0.29 -0.13 0.06 -0.16 0.07 27 1 -0.09 -0.44 -0.26 0.01 0.03 0.02 0.02 0.08 0.04 28 1 0.35 -0.01 0.65 -0.19 0.01 -0.36 0.06 -0.00 0.11 29 1 -0.01 0.03 -0.02 -0.02 0.08 -0.06 -0.13 0.52 -0.40 30 1 0.02 0.00 0.01 0.10 0.01 0.07 0.55 0.03 0.40 76 77 78 A A A Frequencies -- 3165.7805 3169.8655 3174.0145 Red. masses -- 1.0857 1.0887 1.0884 Frc consts -- 6.4111 6.4454 6.4602 IR Inten -- 0.5935 13.4717 3.8245 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.03 8 6 -0.02 -0.01 -0.04 -0.00 -0.00 0.00 -0.02 -0.01 -0.04 9 6 0.04 0.03 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 10 6 -0.01 -0.02 0.04 -0.00 -0.00 0.00 0.02 0.02 -0.05 11 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.02 12 1 0.06 0.04 0.14 0.00 0.00 0.00 -0.11 -0.07 -0.22 13 1 0.16 0.19 -0.43 0.00 0.01 -0.01 -0.21 -0.24 0.55 14 1 -0.45 -0.41 -0.00 -0.01 -0.01 -0.00 0.07 0.07 -0.00 15 1 0.22 0.15 0.47 0.00 0.00 0.00 0.23 0.16 0.50 16 1 0.08 0.10 -0.22 -0.01 -0.01 0.01 0.14 0.17 -0.37 17 1 -0.01 -0.00 -0.01 -0.04 -0.00 -0.06 -0.01 -0.00 -0.02 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.02 -0.00 0.03 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.01 0.04 0.02 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 -0.04 0.02 0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 24 1 -0.00 -0.01 -0.01 0.07 0.39 0.24 0.00 0.01 0.01 25 1 0.00 0.00 0.00 -0.09 0.00 -0.17 0.00 -0.00 0.01 26 1 0.00 -0.01 0.00 -0.15 0.44 -0.19 -0.00 0.01 -0.01 27 1 0.00 0.01 0.01 -0.09 -0.43 -0.25 0.00 0.00 0.00 28 1 0.00 -0.00 0.00 -0.20 0.01 -0.36 -0.01 0.00 -0.01 29 1 -0.00 0.01 -0.01 -0.03 0.13 -0.10 -0.00 0.00 -0.00 30 1 0.01 0.00 0.01 0.12 0.01 0.09 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3176.7284 3183.2487 3186.4884 Red. masses -- 1.0930 1.0919 1.0973 Frc consts -- 6.4986 6.5189 6.5646 IR Inten -- 20.3349 13.2215 13.2420 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.01 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 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.02 0.02 -0.05 -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 0.04 0.04 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 12 1 0.00 0.00 0.00 -0.13 -0.09 -0.28 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 -0.12 -0.14 0.32 0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.46 -0.42 -0.00 -0.00 -0.00 0.00 15 1 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 16 1 0.00 -0.00 0.00 -0.20 -0.23 0.52 0.00 0.00 -0.01 17 1 -0.01 -0.00 -0.01 0.01 0.00 0.02 0.01 0.00 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.01 20 6 -0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.03 -0.02 21 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.02 -0.05 0.02 22 6 -0.02 0.00 -0.04 -0.00 -0.00 -0.00 0.02 0.00 0.04 23 6 -0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 0.02 0.01 24 1 0.10 0.55 0.33 -0.00 -0.00 -0.00 -0.04 -0.24 -0.15 25 1 0.22 -0.01 0.41 0.00 -0.00 0.00 -0.22 0.01 -0.42 26 1 -0.07 0.19 -0.09 0.00 -0.00 0.00 -0.21 0.59 -0.26 27 1 0.09 0.42 0.25 0.00 0.00 0.00 0.08 0.38 0.23 28 1 0.10 -0.01 0.19 0.01 -0.00 0.01 0.08 -0.01 0.14 29 1 -0.02 0.07 -0.05 -0.00 0.00 -0.00 0.00 -0.02 0.01 30 1 0.05 0.00 0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 82 83 84 A A A Frequencies -- 3190.7843 3196.1014 3251.8411 Red. masses -- 1.0948 1.0962 1.1179 Frc consts -- 6.5674 6.5974 6.9648 IR Inten -- 10.8697 4.0362 3.1696 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.04 -0.07 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 0.00 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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.02 0.02 -0.04 -0.01 -0.01 0.01 0.00 0.00 -0.00 8 6 -0.02 -0.01 -0.04 0.01 0.01 0.02 -0.00 -0.00 -0.00 9 6 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 0.01 0.02 -0.04 -0.00 -0.00 0.00 11 6 -0.02 -0.01 -0.03 -0.03 -0.02 -0.06 -0.00 -0.00 -0.00 12 1 0.19 0.13 0.39 0.32 0.22 0.66 0.00 0.00 0.00 13 1 -0.01 -0.01 0.02 -0.15 -0.18 0.39 -0.00 0.00 -0.00 14 1 0.26 0.24 -0.00 -0.23 -0.21 -0.00 -0.00 -0.00 0.00 15 1 0.23 0.16 0.49 -0.10 -0.07 -0.21 0.00 0.00 0.00 16 1 -0.19 -0.23 0.50 0.06 0.07 -0.16 -0.00 -0.00 0.00 17 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.05 0.01 0.07 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.12 -0.55 0.41 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.57 0.05 0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 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 Molecular mass: 223.09971 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3119.683755 4535.138072 6220.805348 X 0.999741 0.022235 0.004779 Y -0.022158 0.999633 -0.015585 Z -0.005123 0.015475 0.999867 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02776 0.01910 0.01392 Rotational constants (GHZ): 0.57850 0.39795 0.29011 1 imaginary frequencies ignored. Zero-point vibrational energy 621423.8 (Joules/Mol) 148.52385 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.02 42.89 64.27 97.64 132.10 (Kelvin) 167.16 250.07 298.80 349.03 447.82 520.39 574.53 590.58 598.83 637.06 710.98 744.17 756.23 791.49 834.22 878.68 916.06 918.25 1009.71 1017.46 1042.44 1087.48 1107.07 1134.75 1149.84 1222.61 1226.27 1329.15 1342.80 1384.98 1406.63 1410.79 1420.75 1433.43 1442.54 1463.87 1464.68 1504.63 1507.38 1523.44 1585.33 1591.25 1635.71 1701.56 1705.92 1732.38 1734.27 1743.75 1835.96 1882.53 1899.09 1952.86 1958.45 1978.22 2065.17 2126.17 2137.19 2196.91 2201.21 2248.63 2315.27 2329.79 2351.99 2359.58 2792.44 4518.97 4537.93 4546.41 4553.84 4554.85 4560.73 4566.70 4570.60 4579.98 4584.65 4590.83 4598.48 4678.67 Zero-point correction= 0.236688 (Hartree/Particle) Thermal correction to Energy= 0.250968 Thermal correction to Enthalpy= 0.251913 Thermal correction to Gibbs Free Energy= 0.192780 Sum of electronic and zero-point Energies= -709.231320 Sum of electronic and thermal Energies= -709.217040 Sum of electronic and thermal Enthalpies= -709.216096 Sum of electronic and thermal Free Energies= -709.275228 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 157.485 55.575 124.454 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.110 Rotational 0.889 2.981 32.842 Vibrational 155.708 49.614 49.502 Vibration 1 0.593 1.986 7.166 Vibration 2 0.594 1.984 5.842 Vibration 3 0.595 1.980 5.041 Vibration 4 0.598 1.970 4.214 Vibration 5 0.602 1.955 3.621 Vibration 6 0.608 1.936 3.163 Vibration 7 0.627 1.875 2.394 Vibration 8 0.641 1.829 2.064 Vibration 9 0.659 1.775 1.784 Vibration 10 0.700 1.652 1.356 Vibration 11 0.736 1.551 1.115 Vibration 12 0.765 1.472 0.965 Vibration 13 0.775 1.447 0.925 Vibration 14 0.779 1.435 0.905 Vibration 15 0.802 1.377 0.818 Vibration 16 0.850 1.263 0.673 Vibration 17 0.872 1.212 0.616 Vibration 18 0.881 1.193 0.597 Vibration 19 0.905 1.139 0.544 Vibration 20 0.936 1.075 0.486 Vibration 21 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.212483D-88 -88.672676 -204.176383 Total V=0 0.157061D+21 20.196067 46.503163 Vib (Bot) 0.483061-103 -103.315998 -237.893877 Vib (Bot) 1 0.135362D+02 1.131497 2.605368 Vib (Bot) 2 0.694594D+01 0.841731 1.938158 Vib (Bot) 3 0.463041D+01 0.665620 1.532646 Vib (Bot) 4 0.303988D+01 0.482857 1.111819 Vib (Bot) 5 0.223857D+01 0.349971 0.805839 Vib (Bot) 6 0.176052D+01 0.245640 0.565607 Vib (Bot) 7 0.115801D+01 0.063712 0.146702 Vib (Bot) 8 0.957249D+00 -0.018975 -0.043691 Vib (Bot) 9 0.807321D+00 -0.092954 -0.214034 Vib (Bot) 10 0.607083D+00 -0.216752 -0.499089 Vib (Bot) 11 0.506196D+00 -0.295681 -0.680831 Vib (Bot) 12 0.446575D+00 -0.350106 -0.806148 Vib (Bot) 13 0.430863D+00 -0.365661 -0.841965 Vib (Bot) 14 0.423094D+00 -0.373563 -0.860160 Vib (Bot) 15 0.389557D+00 -0.409429 -0.942744 Vib (Bot) 16 0.334313D+00 -0.475847 -1.095677 Vib (Bot) 17 0.312872D+00 -0.504633 -1.161961 Vib (Bot) 18 0.305519D+00 -0.514962 -1.185744 Vib (Bot) 19 0.285244D+00 -0.544784 -1.254410 Vib (Bot) 20 0.262861D+00 -0.580274 -1.336130 Vib (Bot) 21 0.241804D+00 -0.616537 -1.419630 Vib (V=0) 0.357063D+06 5.552745 12.785669 Vib (V=0) 1 0.140454D+02 1.147535 2.642297 Vib (V=0) 2 0.746391D+01 0.872967 2.010080 Vib (V=0) 3 0.515733D+01 0.712425 1.640419 Vib (V=0) 4 0.358073D+01 0.553971 1.275567 Vib (V=0) 5 0.279373D+01 0.446185 1.027379 Vib (V=0) 6 0.233014D+01 0.367382 0.845929 Vib (V=0) 7 0.176134D+01 0.245844 0.566076 Vib (V=0) 8 0.157997D+01 0.198648 0.457403 Vib (V=0) 9 0.144961D+01 0.161252 0.371297 Vib (V=0) 10 0.128648D+01 0.109403 0.251909 Vib (V=0) 11 0.121150D+01 0.083324 0.191861 Vib (V=0) 12 0.117039D+01 0.068332 0.157341 Vib (V=0) 13 0.116003D+01 0.064470 0.148448 Vib (V=0) 14 0.115499D+01 0.062577 0.144090 Vib (V=0) 15 0.113384D+01 0.054552 0.125611 Vib (V=0) 16 0.110147D+01 0.041972 0.096645 Vib (V=0) 17 0.108982D+01 0.037355 0.086013 Vib (V=0) 18 0.108595D+01 0.035811 0.082459 Vib (V=0) 19 0.107564D+01 0.031668 0.072918 Vib (V=0) 20 0.106489D+01 0.027303 0.062868 Vib (V=0) 21 0.105540D+01 0.023417 0.053920 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130979D+09 8.117202 18.690549 Rotational 0.335830D+07 6.526119 15.026945 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004480 0.000001940 -0.000005081 2 6 -0.000001169 -0.000000709 0.000008462 3 6 -0.000005039 0.000001600 -0.000002478 4 6 0.000001032 0.000001064 0.000006250 5 7 -0.000003785 -0.000001968 -0.000000475 6 6 0.000000753 -0.000000368 0.000000125 7 6 -0.000002559 -0.000001234 -0.000000660 8 6 0.000000155 -0.000000332 0.000001065 9 6 0.000000177 0.000000646 0.000000316 10 6 0.000000095 0.000000567 -0.000000185 11 6 0.000000124 0.000000693 0.000000491 12 1 0.000000147 0.000000483 -0.000000056 13 1 0.000000205 0.000000538 0.000000275 14 1 0.000000118 0.000000300 0.000000479 15 1 -0.000000191 0.000000166 0.000000695 16 1 0.000001210 0.000001818 0.000002252 17 1 0.000003374 -0.000000655 -0.000006552 18 6 0.000000885 -0.000001713 0.000000683 19 6 -0.000000841 -0.000000353 0.000000441 20 6 0.000001013 -0.000000322 -0.000001772 21 6 -0.000001133 -0.000000441 0.000000798 22 6 0.000000605 -0.000000194 -0.000001248 23 6 0.000000378 0.000000720 -0.000000969 24 1 -0.000000094 -0.000000081 -0.000000575 25 1 -0.000000060 -0.000000059 -0.000000878 26 1 -0.000000105 -0.000000380 -0.000000730 27 1 -0.000000225 -0.000000493 -0.000000133 28 1 -0.000000116 -0.000000578 0.000000221 29 1 -0.000000265 -0.000000231 0.000001198 30 1 0.000000830 -0.000000425 -0.000001959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008462 RMS 0.000001883 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004481 RMS 0.000000830 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 --- -0.03178 0.00022 0.00214 0.00380 0.00468 Eigenvalues --- 0.00910 0.01119 0.01183 0.01462 0.01600 Eigenvalues --- 0.01609 0.01692 0.01718 0.01737 0.01830 Eigenvalues --- 0.02026 0.02080 0.02189 0.02198 0.02298 Eigenvalues --- 0.02376 0.02381 0.02494 0.02562 0.02746 Eigenvalues --- 0.02775 0.02803 0.02835 0.02891 0.03156 Eigenvalues --- 0.04898 0.06402 0.06875 0.07949 0.08041 Eigenvalues --- 0.10322 0.10914 0.10976 0.11544 0.11558 Eigenvalues --- 0.12019 0.12354 0.12358 0.12486 0.12820 Eigenvalues --- 0.13503 0.16325 0.18873 0.19033 0.19289 Eigenvalues --- 0.19512 0.19558 0.19576 0.20155 0.26496 Eigenvalues --- 0.28251 0.31007 0.31408 0.33061 0.34339 Eigenvalues --- 0.35140 0.35449 0.35480 0.35488 0.35587 Eigenvalues --- 0.35659 0.35773 0.35801 0.35999 0.36193 Eigenvalues --- 0.36533 0.39115 0.40785 0.40992 0.41096 Eigenvalues --- 0.44468 0.45016 0.45524 0.45824 0.45900 Eigenvalues --- 0.50206 0.50311 0.54726 0.81373 Eigenvectors required to have negative eigenvalues: R6 R1 A17 A16 D12 1 -0.62057 -0.55125 -0.28632 -0.19135 0.15824 A14 A1 D10 D6 R3 1 0.15526 0.11885 -0.10938 0.09754 0.08931 Angle between quadratic step and forces= 68.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020059 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13186 0.00000 0.00000 0.00033 0.00033 4.13219 R2 2.34264 -0.00000 0.00000 -0.00002 -0.00002 2.34262 R3 2.60247 -0.00000 0.00000 -0.00001 -0.00001 2.60246 R4 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04175 R5 2.04146 -0.00000 0.00000 -0.00000 -0.00000 2.04146 R6 4.20469 -0.00000 0.00000 -0.00029 -0.00029 4.20440 R7 2.05069 -0.00000 0.00000 -0.00000 -0.00000 2.05068 R8 2.79823 0.00000 0.00000 0.00002 0.00002 2.79825 R9 2.29049 0.00000 0.00000 0.00001 0.00001 2.29050 R10 2.72550 -0.00000 0.00000 0.00001 0.00001 2.72551 R11 2.64585 -0.00000 0.00000 -0.00000 -0.00000 2.64585 R12 2.65080 -0.00000 0.00000 0.00000 0.00000 2.65081 R13 2.62308 0.00000 0.00000 0.00000 0.00000 2.62308 R14 2.04608 0.00000 0.00000 0.00000 0.00000 2.04608 R15 2.62952 0.00000 0.00000 -0.00000 -0.00000 2.62951 R16 2.04709 -0.00000 0.00000 0.00000 0.00000 2.04709 R17 2.63119 -0.00000 0.00000 0.00000 0.00000 2.63119 R18 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R19 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R20 2.04722 -0.00000 0.00000 0.00000 0.00000 2.04722 R21 2.04528 0.00000 0.00000 0.00000 0.00000 2.04528 R22 4.85938 -0.00000 0.00000 -0.00097 -0.00097 4.85842 R23 2.64351 -0.00000 0.00000 -0.00000 -0.00000 2.64351 R24 2.64752 -0.00000 0.00000 -0.00000 -0.00000 2.64752 R25 2.62745 -0.00000 0.00000 0.00000 0.00000 2.62745 R26 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R27 2.62727 -0.00000 0.00000 -0.00000 -0.00000 2.62727 R28 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R29 2.63203 0.00000 0.00000 -0.00000 -0.00000 2.63202 R30 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R31 2.62373 0.00000 0.00000 0.00000 0.00000 2.62373 R32 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04826 R33 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 A1 1.71890 0.00000 0.00000 -0.00008 -0.00008 1.71883 A2 1.80074 -0.00000 0.00000 -0.00011 -0.00011 1.80063 A3 1.57231 0.00000 0.00000 -0.00001 -0.00001 1.57230 A4 1.55805 0.00000 0.00000 -0.00000 -0.00000 1.55804 A5 2.10073 0.00000 0.00000 0.00002 0.00002 2.10075 A6 2.12187 -0.00000 0.00000 -0.00001 -0.00001 2.12186 A7 2.03103 0.00000 0.00000 0.00002 0.00002 2.03105 A8 1.73727 0.00000 0.00000 0.00010 0.00010 1.73738 A9 2.04506 0.00000 0.00000 0.00002 0.00002 2.04508 A10 2.14985 -0.00000 0.00000 -0.00002 -0.00002 2.14983 A11 1.56998 -0.00000 0.00000 -0.00010 -0.00010 1.56988 A12 1.76017 -0.00000 0.00000 -0.00000 -0.00000 1.76016 A13 2.01182 -0.00000 0.00000 -0.00000 -0.00000 2.01182 A14 1.73312 0.00000 0.00000 0.00007 0.00007 1.73319 A15 2.08385 0.00000 0.00000 0.00000 0.00000 2.08385 A16 2.45544 -0.00000 0.00000 -0.00007 -0.00007 2.45538 A17 2.40284 0.00000 0.00000 0.00001 0.00001 2.40285 A18 2.10095 -0.00000 0.00000 0.00001 0.00001 2.10096 A19 2.10084 0.00000 0.00000 -0.00001 -0.00001 2.10084 A20 2.08123 0.00000 0.00000 -0.00000 -0.00000 2.08122 A21 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A22 2.08661 0.00000 0.00000 0.00003 0.00003 2.08663 A23 2.09736 -0.00000 0.00000 -0.00003 -0.00003 2.09733 A24 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A25 2.08918 -0.00000 0.00000 -0.00000 -0.00000 2.08918 A26 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A27 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A28 2.09571 0.00000 0.00000 0.00000 0.00000 2.09572 A29 2.09546 -0.00000 0.00000 0.00000 0.00000 2.09546 A30 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A31 2.09598 0.00000 0.00000 0.00000 0.00000 2.09598 A32 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A33 2.09628 0.00000 0.00000 0.00000 0.00000 2.09629 A34 2.08281 -0.00000 0.00000 -0.00000 -0.00000 2.08280 A35 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A36 1.95288 -0.00000 0.00000 0.00013 0.00013 1.95301 A37 2.18777 0.00000 0.00000 0.00019 0.00019 2.18796 A38 2.09123 0.00000 0.00000 0.00001 0.00001 2.09123 A39 2.13024 -0.00000 0.00000 -0.00001 -0.00001 2.13022 A40 2.06172 0.00000 0.00000 0.00001 0.00001 2.06173 A41 2.11340 -0.00000 0.00000 -0.00000 -0.00000 2.11339 A42 2.08249 0.00000 0.00000 0.00000 0.00000 2.08249 A43 2.08726 -0.00000 0.00000 -0.00000 -0.00000 2.08726 A44 2.09735 -0.00000 0.00000 -0.00000 -0.00000 2.09735 A45 2.08952 -0.00000 0.00000 -0.00000 -0.00000 2.08952 A46 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A47 2.08336 0.00000 0.00000 0.00000 0.00000 2.08336 A48 2.10031 0.00000 0.00000 -0.00000 -0.00000 2.10031 A49 2.09951 -0.00000 0.00000 -0.00000 -0.00000 2.09951 A50 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A51 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A52 2.08744 -0.00000 0.00000 0.00000 0.00000 2.08744 A53 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A54 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A55 2.08556 -0.00000 0.00000 0.00000 0.00000 2.08556 D1 -0.21861 0.00000 0.00000 0.00002 0.00002 -0.21859 D2 1.89844 0.00000 0.00000 0.00002 0.00002 1.89847 D3 -2.35369 0.00000 0.00000 0.00004 0.00004 -2.35365 D4 0.05969 -0.00000 0.00000 -0.00002 -0.00002 0.05967 D5 0.20034 -0.00000 0.00000 0.00000 0.00000 0.20034 D6 1.85656 -0.00000 0.00000 -0.00005 -0.00005 1.85651 D7 -1.71516 -0.00000 0.00000 -0.00006 -0.00006 -1.71523 D8 -1.50984 -0.00000 0.00000 0.00007 0.00007 -1.50977 D9 0.14638 -0.00000 0.00000 0.00002 0.00002 0.14640 D10 2.85784 -0.00000 0.00000 0.00001 0.00001 2.85785 D11 1.89998 -0.00000 0.00000 -0.00007 -0.00007 1.89991 D12 -2.72698 -0.00000 0.00000 -0.00013 -0.00013 -2.72711 D13 -0.01552 -0.00000 0.00000 -0.00014 -0.00014 -0.01566 D14 -0.21296 -0.00000 0.00000 -0.00002 -0.00002 -0.21299 D15 3.05432 0.00000 0.00000 -0.00003 -0.00003 3.05429 D16 -2.26508 -0.00000 0.00000 -0.00004 -0.00004 -2.26511 D17 1.00221 -0.00000 0.00000 -0.00005 -0.00005 1.00216 D18 1.99786 -0.00000 0.00000 -0.00001 -0.00001 1.99784 D19 -1.01804 0.00000 0.00000 -0.00002 -0.00002 -1.01807 D20 -2.10557 -0.00000 0.00000 -0.00036 -0.00036 -2.10592 D21 -0.34784 0.00000 0.00000 -0.00029 -0.00029 -0.34813 D22 1.43225 -0.00000 0.00000 -0.00034 -0.00034 1.43191 D23 -2.59663 0.00000 0.00000 0.00023 0.00023 -2.59640 D24 0.54216 0.00000 0.00000 0.00023 0.00023 0.54239 D25 1.78273 -0.00000 0.00000 0.00011 0.00011 1.78284 D26 -1.36166 -0.00000 0.00000 0.00011 0.00011 -1.36156 D27 0.12227 0.00000 0.00000 0.00022 0.00022 0.12249 D28 -3.02213 0.00000 0.00000 0.00022 0.00022 -3.02191 D29 0.05981 0.00000 0.00000 0.00002 0.00002 0.05983 D30 3.02814 -0.00000 0.00000 0.00004 0.00004 3.02819 D31 -0.97274 -0.00000 0.00000 0.00030 0.00030 -0.97244 D32 2.14904 -0.00000 0.00000 0.00032 0.00032 2.14936 D33 2.36538 -0.00000 0.00000 0.00026 0.00026 2.36565 D34 -0.79602 -0.00000 0.00000 0.00029 0.00029 -0.79573 D35 3.13501 -0.00000 0.00000 0.00002 0.00002 3.13503 D36 -0.01743 -0.00000 0.00000 0.00002 0.00002 -0.01741 D37 0.01301 -0.00000 0.00000 -0.00001 -0.00001 0.01300 D38 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13943 D39 -3.14093 -0.00000 0.00000 -0.00003 -0.00003 -3.14096 D40 0.00595 -0.00000 0.00000 -0.00002 -0.00002 0.00592 D41 -0.01893 0.00000 0.00000 0.00000 0.00000 -0.01893 D42 3.12795 0.00000 0.00000 0.00000 0.00000 3.12795 D43 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 D44 3.13517 0.00000 0.00000 0.00000 0.00000 3.13517 D45 -3.13286 0.00000 0.00000 0.00001 0.00001 -3.13285 D46 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D47 0.61238 -0.00000 0.00000 -0.00024 -0.00024 0.61214 D48 -2.54005 -0.00000 0.00000 -0.00024 -0.00024 -2.54028 D49 -0.00288 -0.00000 0.00000 -0.00001 -0.00001 -0.00289 D50 3.14132 -0.00000 0.00000 -0.00001 -0.00001 3.14132 D51 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D52 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D53 -0.00309 -0.00000 0.00000 -0.00000 -0.00000 -0.00309 D54 -3.13844 0.00000 0.00000 0.00000 0.00000 -3.13843 D55 3.13589 -0.00000 0.00000 -0.00000 -0.00000 3.13589 D56 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D57 0.01407 0.00000 0.00000 0.00000 0.00000 0.01407 D58 -3.13287 0.00000 0.00000 0.00000 0.00000 -3.13287 D59 -3.13374 -0.00000 0.00000 -0.00000 -0.00000 -3.13374 D60 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D61 -0.33217 -0.00000 0.00000 0.00053 0.00053 -0.33164 D62 3.12245 0.00000 0.00000 0.00000 0.00000 3.12245 D63 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 D64 -0.01645 -0.00000 0.00000 -0.00000 -0.00000 -0.01645 D65 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D66 -3.12154 -0.00000 0.00000 0.00001 0.00001 -3.12153 D67 0.03454 -0.00000 0.00000 0.00000 0.00000 0.03454 D68 0.01729 0.00000 0.00000 0.00001 0.00001 0.01730 D69 -3.10982 0.00000 0.00000 0.00001 0.00001 -3.10981 D70 0.00593 -0.00000 0.00000 -0.00001 -0.00001 0.00592 D71 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D72 3.13738 -0.00000 0.00000 -0.00001 -0.00001 3.13736 D73 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00378 D74 0.00412 0.00000 0.00000 0.00002 0.00002 0.00415 D75 3.13994 0.00000 0.00000 0.00001 0.00001 3.13995 D76 -3.13790 0.00000 0.00000 0.00001 0.00001 -3.13789 D77 -0.00209 -0.00000 0.00000 -0.00001 -0.00001 -0.00210 D78 -0.00325 -0.00000 0.00000 -0.00002 -0.00002 -0.00326 D79 3.13058 -0.00000 0.00000 -0.00001 -0.00001 3.13057 D80 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 D81 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D82 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D83 3.11945 0.00000 0.00000 0.00000 0.00000 3.11945 D84 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D85 -0.01441 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-3.212815D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1865 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2397 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3772 -DE/DX = 0.0 ! ! R4 R(2,29) 1.0805 -DE/DX = 0.0 ! ! R5 R(2,30) 1.0803 -DE/DX = 0.0 ! ! R6 R(3,4) 2.225 -DE/DX = 0.0 ! ! R7 R(3,17) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,18) 1.4808 -DE/DX = 0.0 ! ! R9 R(4,5) 1.2121 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4423 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4001 -DE/DX = 0.0 ! ! R12 R(6,11) 1.4027 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3881 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0827 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3915 -DE/DX = 0.0 ! ! R16 R(8,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3924 -DE/DX = 0.0 ! ! R18 R(9,14) 1.0833 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3872 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0833 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0823 -DE/DX = 0.0 ! ! R22 R(16,17) 2.5715 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3989 -DE/DX = 0.0 ! ! R24 R(18,23) 1.401 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3904 -DE/DX = 0.0 ! ! R26 R(19,28) 1.0846 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3903 -DE/DX = 0.0 ! ! R28 R(20,27) 1.0838 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3928 -DE/DX = 0.0 ! ! R30 R(21,26) 1.0834 -DE/DX = 0.0 ! ! R31 R(22,23) 1.3884 -DE/DX = 0.0 ! ! R32 R(22,25) 1.0839 -DE/DX = 0.0 ! ! R33 R(23,24) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,5) 98.4859 -DE/DX = 0.0 ! ! A2 A(1,2,3) 103.1745 -DE/DX = 0.0 ! ! A3 A(1,2,29) 90.0869 -DE/DX = 0.0 ! ! A4 A(1,2,30) 89.2695 -DE/DX = 0.0 ! ! A5 A(3,2,29) 120.3628 -DE/DX = 0.0 ! ! A6 A(3,2,30) 121.5741 -DE/DX = 0.0 ! ! A7 A(29,2,30) 116.3694 -DE/DX = 0.0 ! ! A8 A(2,3,4) 99.5385 -DE/DX = 0.0 ! ! A9 A(2,3,17) 117.1733 -DE/DX = 0.0 ! ! A10 A(2,3,18) 123.1775 -DE/DX = 0.0 ! ! A11 A(4,3,17) 89.953 -DE/DX = 0.0 ! ! A12 A(4,3,18) 100.8501 -DE/DX = 0.0 ! ! A13 A(17,3,18) 115.2687 -DE/DX = 0.0 ! ! A14 A(3,4,5) 99.3005 -DE/DX = 0.0 ! ! A15 A(3,4,6) 119.3956 -DE/DX = 0.0 ! ! A16 A(5,4,6) 140.6865 -DE/DX = 0.0 ! ! A17 A(1,5,4) 137.6727 -DE/DX = 0.0 ! ! A18 A(4,6,7) 120.3756 -DE/DX = 0.0 ! ! A19 A(4,6,11) 120.3693 -DE/DX = 0.0 ! ! A20 A(7,6,11) 119.2455 -DE/DX = 0.0 ! ! A21 A(6,7,8) 120.2735 -DE/DX = 0.0 ! ! A22 A(6,7,16) 119.5537 -DE/DX = 0.0 ! ! A23 A(8,7,16) 120.1699 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.1903 -DE/DX = 0.0 ! ! A25 A(7,8,15) 119.7012 -DE/DX = 0.0 ! ! A26 A(9,8,15) 120.108 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.8631 -DE/DX = 0.0 ! ! A28 A(8,9,14) 120.0756 -DE/DX = 0.0 ! ! A29 A(10,9,14) 120.0611 -DE/DX = 0.0 ! ! A30 A(9,10,11) 120.3116 -DE/DX = 0.0 ! ! A31 A(9,10,13) 120.0909 -DE/DX = 0.0 ! ! A32 A(11,10,13) 119.5965 -DE/DX = 0.0 ! ! A33 A(6,11,10) 120.1082 -DE/DX = 0.0 ! ! A34 A(6,11,12) 119.3359 -DE/DX = 0.0 ! ! A35 A(10,11,12) 120.5552 -DE/DX = 0.0 ! ! A36 A(7,16,17) 111.8919 -DE/DX = 0.0 ! ! A37 A(3,17,16) 125.35 -DE/DX = 0.0 ! ! A38 A(3,18,19) 119.8184 -DE/DX = 0.0 ! ! A39 A(3,18,23) 122.0535 -DE/DX = 0.0 ! ! A40 A(19,18,23) 118.1279 -DE/DX = 0.0 ! ! A41 A(18,19,20) 121.0887 -DE/DX = 0.0 ! ! A42 A(18,19,28) 119.3177 -DE/DX = 0.0 ! ! A43 A(20,19,28) 119.5911 -DE/DX = 0.0 ! ! A44 A(19,20,21) 120.1694 -DE/DX = 0.0 ! ! A45 A(19,20,27) 119.7206 -DE/DX = 0.0 ! ! A46 A(21,20,27) 120.1101 -DE/DX = 0.0 ! ! A47 A(20,21,22) 119.3675 -DE/DX = 0.0 ! ! A48 A(20,21,26) 120.3388 -DE/DX = 0.0 ! ! A49 A(22,21,26) 120.2929 -DE/DX = 0.0 ! ! A50 A(21,22,23) 120.4246 -DE/DX = 0.0 ! ! A51 A(21,22,25) 119.9723 -DE/DX = 0.0 ! ! A52 A(23,22,25) 119.6016 -DE/DX = 0.0 ! ! A53 A(18,23,22) 120.8144 -DE/DX = 0.0 ! ! A54 A(18,23,24) 119.6867 -DE/DX = 0.0 ! ! A55 A(22,23,24) 119.4937 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -12.5254 -DE/DX = 0.0 ! ! D2 D(5,1,2,29) 108.7728 -DE/DX = 0.0 ! ! D3 D(5,1,2,30) -134.8567 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 3.4198 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 11.4787 -DE/DX = 0.0 ! ! D6 D(1,2,3,17) 106.3733 -DE/DX = 0.0 ! ! D7 D(1,2,3,18) -98.2715 -DE/DX = 0.0 ! ! D8 D(29,2,3,4) -86.5075 -DE/DX = 0.0 ! ! D9 D(29,2,3,17) 8.3871 -DE/DX = 0.0 ! ! D10 D(29,2,3,18) 163.7423 -DE/DX = 0.0 ! ! D11 D(30,2,3,4) 108.8611 -DE/DX = 0.0 ! ! D12 D(30,2,3,17) -156.2443 -DE/DX = 0.0 ! ! D13 D(30,2,3,18) -0.8891 -DE/DX = 0.0 ! ! D14 D(2,3,4,5) -12.2018 -DE/DX = 0.0 ! ! D15 D(2,3,4,6) 174.9999 -DE/DX = 0.0 ! ! D16 D(17,3,4,5) -129.7793 -DE/DX = 0.0 ! ! D17 D(17,3,4,6) 57.4224 -DE/DX = 0.0 ! ! D18 D(18,3,4,5) 114.4687 -DE/DX = 0.0 ! ! D19 D(18,3,4,6) -58.3296 -DE/DX = 0.0 ! ! D20 D(2,3,17,16) -120.6401 -DE/DX = 0.0 ! ! D21 D(4,3,17,16) -19.9295 -DE/DX = 0.0 ! ! D22 D(18,3,17,16) 82.0621 -DE/DX = 0.0 ! ! D23 D(2,3,18,19) -148.7758 -DE/DX = 0.0 ! ! D24 D(2,3,18,23) 31.0634 -DE/DX = 0.0 ! ! D25 D(4,3,18,19) 102.1432 -DE/DX = 0.0 ! ! D26 D(4,3,18,23) -78.0176 -DE/DX = 0.0 ! ! D27 D(17,3,18,19) 7.0056 -DE/DX = 0.0 ! ! D28 D(17,3,18,23) -173.1552 -DE/DX = 0.0 ! ! D29 D(3,4,5,1) 3.4268 -DE/DX = 0.0 ! ! D30 D(6,4,5,1) 173.4998 -DE/DX = 0.0 ! ! D31 D(3,4,6,7) -55.734 -DE/DX = 0.0 ! ! D32 D(3,4,6,11) 123.1308 -DE/DX = 0.0 ! ! D33 D(5,4,6,7) 135.5264 -DE/DX = 0.0 ! ! D34 D(5,4,6,11) -45.6088 -DE/DX = 0.0 ! ! D35 D(4,6,7,8) 179.623 -DE/DX = 0.0 ! ! D36 D(4,6,7,16) -0.9984 -DE/DX = 0.0 ! ! D37 D(11,6,7,8) 0.7455 -DE/DX = 0.0 ! ! D38 D(11,6,7,16) -179.8758 -DE/DX = 0.0 ! ! D39 D(4,6,11,10) -179.962 -DE/DX = 0.0 ! ! D40 D(4,6,11,12) 0.3408 -DE/DX = 0.0 ! ! D41 D(7,6,11,10) -1.0845 -DE/DX = 0.0 ! ! D42 D(7,6,11,12) 179.2183 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) -0.1251 -DE/DX = 0.0 ! ! D44 D(6,7,8,15) 179.6321 -DE/DX = 0.0 ! ! D45 D(16,7,8,9) -179.4999 -DE/DX = 0.0 ! ! D46 D(16,7,8,15) 0.2573 -DE/DX = 0.0 ! ! D47 D(6,7,16,17) 35.0867 -DE/DX = 0.0 ! ! D48 D(8,7,16,17) -145.534 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) -0.1651 -DE/DX = 0.0 ! ! D50 D(7,8,9,14) 179.9846 -DE/DX = 0.0 ! ! D51 D(15,8,9,10) -179.9213 -DE/DX = 0.0 ! ! D52 D(15,8,9,14) 0.2284 -DE/DX = 0.0 ! ! D53 D(8,9,10,11) -0.1769 -DE/DX = 0.0 ! ! D54 D(8,9,10,13) -179.8192 -DE/DX = 0.0 ! ! D55 D(14,9,10,11) 179.6734 -DE/DX = 0.0 ! ! D56 D(14,9,10,13) 0.0311 -DE/DX = 0.0 ! ! D57 D(9,10,11,6) 0.8061 -DE/DX = 0.0 ! ! D58 D(9,10,11,12) -179.5005 -DE/DX = 0.0 ! ! D59 D(13,10,11,6) -179.5499 -DE/DX = 0.0 ! ! D60 D(13,10,11,12) 0.1436 -DE/DX = 0.0 ! ! D61 D(7,16,17,3) -19.0319 -DE/DX = 0.0 ! ! D62 D(3,18,19,20) 178.9032 -DE/DX = 0.0 ! ! D63 D(3,18,19,28) -0.5169 -DE/DX = 0.0 ! ! D64 D(23,18,19,20) -0.9423 -DE/DX = 0.0 ! ! D65 D(23,18,19,28) 179.6377 -DE/DX = 0.0 ! ! D66 D(3,18,23,22) -178.851 -DE/DX = 0.0 ! ! D67 D(3,18,23,24) 1.9787 -DE/DX = 0.0 ! ! D68 D(19,18,23,22) 0.9908 -DE/DX = 0.0 ! ! D69 D(19,18,23,24) -178.1795 -DE/DX = 0.0 ! ! D70 D(18,19,20,21) 0.3399 -DE/DX = 0.0 ! ! D71 D(18,19,20,27) -179.6354 -DE/DX = 0.0 ! ! D72 D(28,19,20,21) 179.7584 -DE/DX = 0.0 ! ! D73 D(28,19,20,27) -0.2169 -DE/DX = 0.0 ! ! D74 D(19,20,21,22) 0.2363 -DE/DX = 0.0 ! ! D75 D(19,20,21,26) 179.9052 -DE/DX = 0.0 ! ! D76 D(27,20,21,22) -179.7885 -DE/DX = 0.0 ! ! D77 D(27,20,21,26) -0.1196 -DE/DX = 0.0 ! ! D78 D(20,21,22,23) -0.1859 -DE/DX = 0.0 ! ! D79 D(20,21,22,25) 179.3692 -DE/DX = 0.0 ! ! D80 D(26,21,22,23) -179.855 -DE/DX = 0.0 ! ! D81 D(26,21,22,25) -0.2998 -DE/DX = 0.0 ! ! D82 D(21,22,23,18) -0.4407 -DE/DX = 0.0 ! ! D83 D(21,22,23,24) 178.7312 -DE/DX = 0.0 ! ! D84 D(25,22,23,18) -179.9974 -DE/DX = 0.0 ! ! D85 D(25,22,23,24) -0.8256 -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 0.133694D+01 0.339816D+01 0.113351D+02 x 0.127313D+01 0.323597D+01 0.107940D+02 y 0.164540D+00 0.418219D+00 0.139503D+01 z 0.373472D+00 0.949271D+00 0.316643D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.197778D+03 0.293077D+02 0.326092D+02 aniso 0.623080D+02 0.923309D+01 0.102732D+02 xx 0.237793D+03 0.352373D+02 0.392068D+02 yx 0.527379D+01 0.781495D+00 0.869530D+00 yy 0.182614D+03 0.270606D+02 0.301090D+02 zx 0.708056D+00 0.104923D+00 0.116743D+00 zy -0.643350D+01 -0.953347D+00 -0.106074D+01 zz 0.172926D+03 0.256250D+02 0.285117D+02 ---------------------------------------------------------------------- Dipole orientation: 8 -0.18473148 0.14488446 -0.00641252 6 -4.08690975 -0.46320483 1.20830076 6 -3.85870916 -0.83195585 3.77439095 6 0.13958005 0.35978321 4.29672033 7 0.79206752 0.43840812 2.10254143 6 1.18169368 0.48089582 6.81220867 6 0.01292300 1.95186916 8.67519956 6 1.01095539 2.05385699 11.09885077 6 3.17860770 0.68984270 11.69475694 6 4.34485000 -0.78618370 9.85508619 6 3.35206714 -0.90908165 7.43205205 1 4.24384806 -2.06599261 6.00046343 1 6.02961603 -1.85533622 10.31290023 1 3.95475887 0.77236177 13.58723058 1 0.09890200 3.20651868 12.52366473 1 -1.66502855 3.02551040 8.20808232 1 -4.47194489 0.69502933 4.99814853 6 -3.81189722 -3.36663929 4.95898922 6 -4.78940949 -3.69849736 7.39260764 6 -4.80970359 -6.06422557 8.53559170 6 -3.83753367 -8.15080989 7.26926071 6 -2.83750033 -7.84430988 4.85398701 6 -2.81618016 -5.48087722 3.71483286 1 -1.99572110 -5.26752307 1.85057286 1 -2.05712895 -9.45478921 3.85762312 1 -3.84809303 -9.99603341 8.15610827 1 -5.58750350 -6.27559581 10.41840400 1 -5.55919153 -2.08414425 8.39370029 1 -4.60521011 1.36886570 0.47097681 1 -4.21871470 -2.03337544 -0.08968085 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.133694D+01 0.339816D+01 0.113351D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.133694D+01 0.339816D+01 0.113351D+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 0.197778D+03 0.293077D+02 0.326092D+02 aniso 0.623080D+02 0.923309D+01 0.102732D+02 xx 0.176711D+03 0.261859D+02 0.291358D+02 yx 0.497222D+01 0.736807D+00 0.819808D+00 yy 0.183556D+03 0.272002D+02 0.302643D+02 zx 0.179408D+02 0.265855D+01 0.295804D+01 zy -0.135692D+01 -0.201075D+00 -0.223726D+00 zz 0.233066D+03 0.345368D+02 0.384274D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C15H13N1O1\BESSELMAN\08 -Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C15H13ON 3,3-diphenyl-isoxazoline TS\\0,1\O,-0.03872 013,0.0842993475,0.0827059991\C,0.0015896454,0.0345966175,2.2682573253 \C,1.347731708,-0.0021686989,2.5566097001\C,2.1692680238,0.4612005637, 0.541392717\N,1.160308692,0.327784156,-0.1168828735\C,3.591579667,0.63 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ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 4 hours 30 minutes 0.2 seconds. Elapsed time: 0 days 4 hours 31 minutes 30.5 seconds. File lengths (MBytes): RWF= 692 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 06:20:43 2024.